REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p9s_1_C DATA FIRST_RESID 28 DATA SEQUENCE SLAPEDGSHR PAAEPTPPGA QPTAPGSLKA PDTRNEKLNS LEDVRKGSEN DATA SEQUENCE YALTTNQGVR IADDQNSLRA GSRGPTLLED FILREKITHF DHERIPERIV DATA SEQUENCE HARGSAAHGY FQPYKSLSDI TKADFLSDPN KITPVFVRFS TVQGGAGSAD DATA SEQUENCE TVRDIRGFAT KFYTEEGIFD LVGNNTPIFF IQDAHKFPDF VHAVKPEPHW DATA SEQUENCE AIPQGQSAHD TFWDYVSLQP ETLHNVMWAM SDRGIPRSYR TMEGFGAHTF DATA SEQUENCE RLINAEGKAT FVRFHWKPLA GKASLVWDEA QKLTGRDPDF HRRELWEAIE DATA SEQUENCE AGDFPEYELG FQLIPEEDEF KFDFDLLDPT KLIPEELVPV QRVGKMVLNR DATA SEQUENCE NPDNFFAENE QAAFHPGHIV PGLDFTNDPL LQGRLFSYTD TQISRLGGPN DATA SEQUENCE FHEIPINRPT CPYHNFQRDG MHRMGIDTNP ANYEPNSIND NWPRETPPGP DATA SEQUENCE KRGGFESYQE RVEGNKVRER SPSFGEYYSH PRLFWLSQTP FEQRHIVDGF DATA SEQUENCE SFELSKVVRP YIRERVVDQL AHIDLTLAQA VAKNLGIELT DDQLNITPPP DATA SEQUENCE DVNGLKKDPS LSLYAIPDGD VKGRVVAILL NDEVRSADLL AILKALKAKG DATA SEQUENCE VHAKLLYSRM GEVTADDGTV LPIAATFAGA PSLTVDAVIV PXGNIADIAD DATA SEQUENCE NGDANYYLME AYKHLKPIAL AGDARKFKAT IKIADQGEEG IVEADSADGS DATA SEQUENCE FMDELLTLMA AHRVWSRIPK IDKIPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.565 174.600 -0.058 0.000 1.055 28 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 28 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 29 L N 1.399 122.581 121.223 -0.068 0.000 2.270 29 L HA 0.449 4.825 4.340 0.060 0.000 0.210 29 L C 1.375 178.168 176.870 -0.127 0.000 1.104 29 L CA 0.730 55.523 54.840 -0.078 0.000 0.804 29 L CB -0.454 41.571 42.059 -0.056 0.000 0.937 29 L HN 0.377 nan 8.230 nan 0.000 0.450 30 A N 1.384 124.077 122.820 -0.211 0.000 2.386 30 A HA 0.378 4.735 4.320 0.060 0.000 0.248 30 A C -1.982 175.434 177.584 -0.279 0.000 1.082 30 A CA -0.976 50.807 52.037 -0.423 0.000 0.789 30 A CB -0.563 17.952 19.000 -0.807 0.000 1.025 30 A HN 0.002 nan 8.150 nan 0.000 0.490 31 P HA 0.108 nan 4.420 nan 0.000 0.271 31 P C 0.288 177.557 177.300 -0.052 0.000 1.218 31 P CA -0.084 62.965 63.100 -0.085 0.000 0.780 31 P CB 0.799 32.492 31.700 -0.011 0.000 0.901 32 E N 1.882 122.066 120.200 -0.026 0.000 2.147 32 E HA -0.245 4.141 4.350 0.060 0.000 0.199 32 E C 1.081 177.696 176.600 0.024 0.000 1.005 32 E CA 2.047 58.444 56.400 -0.004 0.000 0.810 32 E CB -0.488 29.210 29.700 -0.004 0.000 0.736 32 E HN 0.574 nan 8.360 nan 0.000 0.460 33 D N -1.738 118.683 120.400 0.034 0.000 2.336 33 D HA 0.065 4.741 4.640 0.060 0.000 0.229 33 D C 1.197 177.543 176.300 0.077 0.000 1.061 33 D CA 0.774 54.801 54.000 0.045 0.000 0.875 33 D CB -0.408 40.413 40.800 0.034 0.000 0.904 33 D HN 0.236 nan 8.370 nan 0.000 0.525 34 G N 0.672 109.555 108.800 0.138 0.000 2.187 34 G HA2 -0.375 3.621 3.960 0.060 0.000 0.261 34 G HA3 -0.375 3.621 3.960 0.060 0.000 0.261 34 G C 1.028 176.044 174.900 0.194 0.000 1.000 34 G CA 0.940 46.184 45.100 0.240 0.000 0.718 34 G HN 0.725 nan 8.290 nan 0.000 0.519 35 S N 0.446 116.251 115.700 0.175 0.000 2.603 35 S HA -0.031 4.475 4.470 0.060 0.000 0.229 35 S C 1.877 176.551 174.600 0.122 0.000 0.972 35 S CA 1.110 59.372 58.200 0.102 0.000 0.935 35 S CB -0.504 62.736 63.200 0.068 0.000 0.769 35 S HN 0.930 nan 8.310 nan 0.000 0.536 36 H N 0.576 119.652 119.070 0.010 0.000 2.535 36 H HA 0.308 4.900 4.556 0.060 0.000 0.273 36 H C 0.732 176.072 175.328 0.019 0.000 0.983 36 H CA 0.139 56.195 56.048 0.012 0.000 1.238 36 H CB -0.320 29.448 29.762 0.010 0.000 1.412 36 H HN 0.337 nan 8.280 nan 0.000 0.562 37 R N 2.189 122.391 120.500 -0.498 0.000 2.295 37 R HA 0.367 4.743 4.340 0.060 0.000 0.324 37 R C -2.653 173.551 176.300 -0.160 0.000 0.968 37 R CA -2.000 53.852 56.100 -0.413 0.000 0.837 37 R CB 0.920 30.896 30.300 -0.539 0.000 1.133 37 R HN 0.087 nan 8.270 nan 0.000 0.450 38 P HA 0.080 nan 4.420 nan 0.000 0.268 38 P C -1.025 176.266 177.300 -0.015 0.000 1.205 38 P CA -0.158 62.931 63.100 -0.018 0.000 0.771 38 P CB 0.994 32.709 31.700 0.024 0.000 0.858 39 A N 3.257 126.075 122.820 -0.003 0.000 2.548 39 A HA 0.327 4.683 4.320 0.060 0.000 0.247 39 A C 0.926 178.520 177.584 0.017 0.000 1.067 39 A CA 0.241 52.280 52.037 0.003 0.000 0.757 39 A CB -0.505 18.499 19.000 0.008 0.000 0.996 39 A HN 0.580 nan 8.150 nan 0.000 0.504 40 A N 3.641 126.470 122.820 0.015 0.000 3.077 40 A HA 0.502 4.858 4.320 0.060 0.000 0.255 40 A C 0.378 177.980 177.584 0.030 0.000 1.728 40 A CA 0.245 52.297 52.037 0.025 0.000 1.383 40 A CB -0.853 18.159 19.000 0.019 0.000 1.097 40 A HN 0.956 nan 8.150 nan 0.000 0.634 41 E N -0.779 119.442 120.200 0.035 0.000 2.396 41 E HA 0.420 4.806 4.350 0.060 0.000 0.280 41 E C -3.320 173.303 176.600 0.039 0.000 1.065 41 E CA -2.299 54.123 56.400 0.037 0.000 0.831 41 E CB 0.407 30.123 29.700 0.027 0.000 1.272 41 E HN 0.039 nan 8.360 nan 0.000 0.443 42 P HA 0.089 nan 4.420 nan 0.000 0.263 42 P C -0.850 176.459 177.300 0.015 0.000 1.195 42 P CA 0.439 63.554 63.100 0.026 0.000 0.762 42 P CB 0.529 32.235 31.700 0.010 0.000 0.799 43 T N 1.286 115.845 114.554 0.008 0.000 2.903 43 T HA 0.675 5.061 4.350 0.060 0.000 0.299 43 T C -2.936 171.740 174.700 -0.040 0.000 1.093 43 T CA -2.589 59.510 62.100 -0.001 0.000 1.002 43 T CB 1.867 70.740 68.868 0.007 0.000 1.127 43 T HN 0.058 nan 8.240 nan 0.000 0.488 44 P HA 0.425 nan 4.420 nan 0.000 0.276 44 P C -2.840 174.321 177.300 -0.232 0.000 1.252 44 P CA -1.896 61.065 63.100 -0.231 0.000 0.802 44 P CB -0.784 30.848 31.700 -0.115 0.000 1.035 45 P HA 0.089 nan 4.420 nan 0.000 0.264 45 P C 0.997 178.247 177.300 -0.085 0.000 1.193 45 P CA 1.520 64.517 63.100 -0.171 0.000 0.763 45 P CB -0.245 31.347 31.700 -0.179 0.000 0.810 46 G N 2.813 111.595 108.800 -0.031 0.000 2.195 46 G HA2 -0.315 3.682 3.960 0.060 0.000 0.246 46 G HA3 -0.315 3.682 3.960 0.060 0.000 0.246 46 G C 1.084 175.982 174.900 -0.004 0.000 0.984 46 G CA 0.324 45.419 45.100 -0.008 0.000 0.633 46 G HN 0.655 nan 8.290 nan 0.000 0.525 47 A N -1.277 121.537 122.820 -0.011 0.000 2.016 47 A HA 0.492 4.848 4.320 0.060 0.000 0.217 47 A C 1.271 178.859 177.584 0.006 0.000 1.162 47 A CA 1.881 53.917 52.037 -0.002 0.000 0.662 47 A CB 0.061 19.058 19.000 -0.005 0.000 0.812 47 A HN 0.449 nan 8.150 nan 0.000 0.450 48 Q N -1.132 118.675 119.800 0.012 0.000 2.456 48 Q HA 0.449 4.825 4.340 0.060 0.000 0.284 48 Q C -3.007 173.008 176.000 0.025 0.000 1.061 48 Q CA -1.885 53.929 55.803 0.019 0.000 0.799 48 Q CB 1.201 29.954 28.738 0.025 0.000 1.445 48 Q HN 0.056 nan 8.270 nan 0.000 0.411 49 P HA 0.131 nan 4.420 nan 0.000 0.271 49 P C -0.400 176.933 177.300 0.055 0.000 1.218 49 P CA -0.096 63.020 63.100 0.026 0.000 0.780 49 P CB 0.339 32.051 31.700 0.020 0.000 0.901 50 T N -0.787 113.801 114.554 0.056 0.000 2.860 50 T HA 0.609 4.995 4.350 0.060 0.000 0.299 50 T C -0.020 174.770 174.700 0.150 0.000 1.045 50 T CA -0.536 61.649 62.100 0.141 0.000 1.071 50 T CB 0.659 69.551 68.868 0.040 0.000 0.985 50 T HN 0.549 nan 8.240 nan 0.000 0.537 51 A N 1.785 124.789 122.820 0.307 0.000 2.594 51 A HA 0.805 5.162 4.320 0.060 0.000 0.291 51 A C -2.946 174.906 177.584 0.447 0.000 1.105 51 A CA -2.098 50.095 52.037 0.260 0.000 0.694 51 A CB 0.740 19.839 19.000 0.165 0.000 1.291 51 A HN 0.690 nan 8.150 nan 0.000 0.410 52 P HA 0.083 nan 4.420 nan 0.000 0.265 52 P C 1.162 178.613 177.300 0.251 0.000 1.187 52 P CA 0.914 64.240 63.100 0.376 0.000 0.766 52 P CB 0.450 32.291 31.700 0.235 0.000 0.820 53 G N 2.431 111.338 108.800 0.179 0.000 2.469 53 G HA2 -0.300 3.696 3.960 0.060 0.000 0.219 53 G HA3 -0.300 3.696 3.960 0.060 0.000 0.219 53 G C 1.558 176.476 174.900 0.029 0.000 1.150 53 G CA 1.153 46.272 45.100 0.031 0.000 0.763 53 G HN 0.612 nan 8.290 nan 0.000 0.561 54 S N -0.047 115.676 115.700 0.039 0.000 2.489 54 S HA 0.163 4.669 4.470 0.060 0.000 0.228 54 S C 2.211 176.829 174.600 0.031 0.000 0.995 54 S CA 0.690 58.898 58.200 0.013 0.000 0.934 54 S CB -0.143 63.056 63.200 -0.001 0.000 0.771 54 S HN 0.319 nan 8.310 nan 0.000 0.522 55 L N -0.034 121.225 121.223 0.059 0.000 2.202 55 L HA 0.240 4.616 4.340 0.060 0.000 0.205 55 L C 2.711 179.614 176.870 0.055 0.000 1.083 55 L CA 0.763 55.637 54.840 0.057 0.000 0.790 55 L CB -0.429 41.671 42.059 0.069 0.000 0.942 55 L HN 0.223 nan 8.230 nan 0.000 0.452 56 K N 1.632 122.077 120.400 0.076 0.000 2.026 56 K HA -0.059 4.298 4.320 0.060 0.000 0.208 56 K C 0.809 177.440 176.600 0.052 0.000 1.048 56 K CA 1.640 57.971 56.287 0.074 0.000 0.929 56 K CB -0.078 32.483 32.500 0.102 0.000 0.713 56 K HN 0.195 nan 8.250 nan 0.000 0.439 57 A N 0.468 123.311 122.820 0.039 0.000 3.317 57 A HA 0.341 4.698 4.320 0.060 0.000 0.307 57 A C -2.133 175.458 177.584 0.012 0.000 1.003 57 A CA -0.956 51.101 52.037 0.033 0.000 0.882 57 A CB 0.603 19.627 19.000 0.040 0.000 1.136 57 A HN 0.187 nan 8.150 nan 0.000 0.488 58 P HA -0.162 nan 4.420 nan 0.000 0.222 58 P C 0.586 177.880 177.300 -0.010 0.000 1.147 58 P CA 1.411 64.511 63.100 -0.000 0.000 0.790 58 P CB 0.358 32.061 31.700 0.006 0.000 0.780 59 D N -0.513 119.886 120.400 -0.002 0.000 2.347 59 D HA -0.034 4.642 4.640 0.060 0.000 0.213 59 D C 0.060 176.347 176.300 -0.022 0.000 0.985 59 D CA 0.444 54.439 54.000 -0.008 0.000 0.879 59 D CB -0.379 40.424 40.800 0.005 0.000 0.919 59 D HN -0.009 nan 8.370 nan 0.000 0.526 60 T N 1.890 116.428 114.554 -0.026 0.000 2.870 60 T HA 0.280 4.666 4.350 0.060 0.000 0.300 60 T C 0.199 174.853 174.700 -0.077 0.000 0.989 60 T CA -0.324 61.743 62.100 -0.055 0.000 1.139 60 T CB 0.934 69.764 68.868 -0.063 0.000 0.920 60 T HN 0.153 nan 8.240 nan 0.000 0.537 61 R N 1.864 122.309 120.500 -0.092 0.000 2.774 61 R HA 0.600 4.976 4.340 0.060 0.000 0.272 61 R C -1.336 174.900 176.300 -0.106 0.000 1.000 61 R CA -0.936 55.106 56.100 -0.098 0.000 0.906 61 R CB 1.231 31.483 30.300 -0.081 0.000 1.227 61 R HN 0.747 nan 8.270 nan 0.000 0.468 62 N N -1.352 117.290 118.700 -0.096 0.000 3.039 62 N HA 0.114 4.890 4.740 0.060 0.000 0.257 62 N C 0.042 175.508 175.510 -0.074 0.000 1.497 62 N CA -0.660 52.346 53.050 -0.074 0.000 0.861 62 N CB 0.693 39.169 38.487 -0.018 0.000 1.479 62 N HN 0.704 nan 8.380 nan 0.000 0.547 63 E N -0.468 119.704 120.200 -0.048 0.000 2.150 63 E HA -0.208 4.178 4.350 0.060 0.000 0.193 63 E C 1.005 177.537 176.600 -0.114 0.000 0.985 63 E CA 1.184 57.550 56.400 -0.057 0.000 0.814 63 E CB 0.101 29.793 29.700 -0.013 0.000 0.752 63 E HN 0.468 nan 8.360 nan 0.000 0.466 64 K N 0.827 121.127 120.400 -0.167 0.000 2.025 64 K HA -0.076 4.280 4.320 0.060 0.000 0.207 64 K C 2.087 178.528 176.600 -0.265 0.000 1.049 64 K CA 1.160 57.250 56.287 -0.328 0.000 0.933 64 K CB -0.463 31.694 32.500 -0.571 0.000 0.714 64 K HN 0.164 nan 8.250 nan 0.000 0.438 65 L N 0.951 122.035 121.223 -0.231 0.000 2.079 65 L HA -0.219 4.157 4.340 0.060 0.000 0.210 65 L C 1.855 178.615 176.870 -0.183 0.000 1.081 65 L CA 1.270 55.950 54.840 -0.268 0.000 0.752 65 L CB -0.609 41.284 42.059 -0.277 0.000 0.896 65 L HN 0.256 nan 8.230 nan 0.000 0.433 66 N N -0.297 118.320 118.700 -0.139 0.000 2.142 66 N HA -0.157 4.619 4.740 0.060 0.000 0.186 66 N C 2.054 177.505 175.510 -0.098 0.000 1.023 66 N CA 1.693 54.682 53.050 -0.102 0.000 0.852 66 N CB -0.461 37.979 38.487 -0.078 0.000 0.998 66 N HN 0.364 nan 8.380 nan 0.000 0.424 67 S N 0.282 115.914 115.700 -0.115 0.000 2.481 67 S HA 0.054 4.560 4.470 0.060 0.000 0.231 67 S C 1.747 176.283 174.600 -0.106 0.000 0.996 67 S CA 0.306 58.445 58.200 -0.102 0.000 0.942 67 S CB -0.424 62.709 63.200 -0.112 0.000 0.768 67 S HN 0.234 nan 8.310 nan 0.000 0.520 68 L N 0.776 121.922 121.223 -0.129 0.000 2.599 68 L HA 0.196 4.572 4.340 0.060 0.000 0.230 68 L C 2.586 179.408 176.870 -0.080 0.000 1.141 68 L CA 0.551 55.323 54.840 -0.114 0.000 0.877 68 L CB -0.322 41.649 42.059 -0.146 0.000 1.009 68 L HN 0.299 nan 8.230 nan 0.000 0.447 69 E N 1.060 121.216 120.200 -0.073 0.000 2.153 69 E HA -0.251 4.135 4.350 0.060 0.000 0.194 69 E C 1.707 178.286 176.600 -0.035 0.000 0.988 69 E CA 1.514 57.884 56.400 -0.050 0.000 0.811 69 E CB -0.016 29.657 29.700 -0.046 0.000 0.746 69 E HN 0.552 nan 8.360 nan 0.000 0.466 70 D N -0.332 120.045 120.400 -0.037 0.000 2.263 70 D HA -0.149 4.528 4.640 0.060 0.000 0.208 70 D C 1.650 177.936 176.300 -0.024 0.000 0.971 70 D CA 1.577 55.560 54.000 -0.029 0.000 0.867 70 D CB -0.337 40.444 40.800 -0.030 0.000 0.929 70 D HN 0.316 nan 8.370 nan 0.000 0.492 71 V N -3.414 116.484 119.914 -0.026 0.000 3.643 71 V HA 0.312 4.468 4.120 0.060 0.000 0.280 71 V C 0.863 176.951 176.094 -0.010 0.000 1.351 71 V CA -0.665 61.625 62.300 -0.016 0.000 1.073 71 V CB -0.514 31.300 31.823 -0.016 0.000 0.863 71 V HN -0.158 nan 8.190 nan 0.000 0.436 72 R N 2.259 122.752 120.500 -0.013 0.000 2.537 72 R HA 0.415 4.791 4.340 0.060 0.000 0.280 72 R C -0.452 175.851 176.300 0.004 0.000 1.058 72 R CA 0.238 56.339 56.100 0.001 0.000 1.057 72 R CB 0.499 30.799 30.300 -0.000 0.000 0.973 72 R HN 0.476 nan 8.270 nan 0.000 0.438 73 K N 1.428 121.835 120.400 0.012 0.000 2.358 73 K HA 0.285 4.641 4.320 0.060 0.000 0.260 73 K C 0.267 176.889 176.600 0.037 0.000 0.956 73 K CA -0.564 55.720 56.287 -0.004 0.000 0.834 73 K CB 2.298 34.778 32.500 -0.034 0.000 1.102 73 K HN 0.689 nan 8.250 nan 0.000 0.431 74 G N 0.557 109.404 108.800 0.078 0.000 2.485 74 G HA2 0.168 4.165 3.960 0.060 0.000 0.260 74 G HA3 0.168 4.165 3.960 0.060 0.000 0.260 74 G C 0.587 175.611 174.900 0.207 0.000 1.459 74 G CA 0.268 45.466 45.100 0.164 0.000 1.060 74 G HN 0.653 nan 8.290 nan 0.000 0.546 75 S N -2.887 113.006 115.700 0.322 0.000 2.302 75 S HA 0.120 4.626 4.470 0.060 0.000 0.258 75 S C 0.221 174.978 174.600 0.261 0.000 0.957 75 S CA -0.161 58.226 58.200 0.312 0.000 1.330 75 S CB 0.079 63.371 63.200 0.154 0.000 0.982 75 S HN 0.503 nan 8.310 nan 0.000 0.459 76 E N 2.878 123.139 120.200 0.102 0.000 2.384 76 E HA 0.320 4.706 4.350 0.060 0.000 0.266 76 E C -0.284 176.180 176.600 -0.227 0.000 1.012 76 E CA -0.018 56.364 56.400 -0.030 0.000 0.901 76 E CB 0.143 29.823 29.700 -0.033 0.000 0.967 76 E HN 0.366 nan 8.360 nan 0.000 0.435 77 N N 0.953 119.554 118.700 -0.166 0.000 2.753 77 N HA -0.219 4.558 4.740 0.060 0.000 0.251 77 N C -1.188 174.161 175.510 -0.268 0.000 1.097 77 N CA 1.147 54.061 53.050 -0.228 0.000 0.786 77 N CB -1.390 36.928 38.487 -0.282 0.000 1.137 77 N HN 0.363 nan 8.380 nan 0.000 0.566 78 Y N 0.419 120.725 120.300 0.010 0.000 2.420 78 Y HA 0.644 5.231 4.550 0.061 0.000 0.334 78 Y C 0.837 176.741 175.900 0.006 0.000 1.094 78 Y CA -0.847 57.258 58.100 0.009 0.000 1.126 78 Y CB 1.099 39.564 38.460 0.009 0.000 1.217 78 Y HN 0.126 nan 8.280 nan 0.000 0.462 79 A N 2.558 125.495 122.820 0.195 0.000 2.462 79 A HA 0.352 4.708 4.320 0.060 0.000 0.243 79 A C -0.563 177.071 177.584 0.084 0.000 1.076 79 A CA -0.473 51.627 52.037 0.104 0.000 0.773 79 A CB -0.029 19.017 19.000 0.077 0.000 1.010 79 A HN 0.729 nan 8.150 nan 0.000 0.493 80 L N 3.191 124.445 121.223 0.051 0.000 2.462 80 L HA 0.451 4.827 4.340 0.060 0.000 0.272 80 L C 0.736 177.615 176.870 0.015 0.000 1.166 80 L CA 1.299 56.154 54.840 0.026 0.000 0.880 80 L CB 0.226 42.292 42.059 0.012 0.000 1.142 80 L HN 0.916 nan 8.230 nan 0.000 0.473 81 T N 0.379 114.936 114.554 0.005 0.000 2.887 81 T HA 0.656 5.042 4.350 0.060 0.000 0.292 81 T C 0.204 174.905 174.700 0.003 0.000 1.087 81 T CA -0.196 61.909 62.100 0.008 0.000 1.009 81 T CB 1.049 69.923 68.868 0.011 0.000 1.203 81 T HN 0.777 nan 8.240 nan 0.000 0.518 82 T N 0.361 114.931 114.554 0.027 0.000 2.701 82 T HA 0.194 4.580 4.350 0.060 0.000 0.303 82 T C 1.076 175.794 174.700 0.029 0.000 1.030 82 T CA -0.464 61.661 62.100 0.042 0.000 1.010 82 T CB -0.106 68.831 68.868 0.115 0.000 1.007 82 T HN 0.574 nan 8.240 nan 0.000 0.532 83 N N 0.579 119.299 118.700 0.033 0.000 2.520 83 N HA -0.071 4.705 4.740 0.060 0.000 0.185 83 N C 1.535 177.066 175.510 0.035 0.000 1.068 83 N CA 0.593 53.657 53.050 0.024 0.000 0.911 83 N CB -0.168 38.343 38.487 0.040 0.000 0.961 83 N HN 0.564 nan 8.380 nan 0.000 0.446 84 Q N -0.704 119.129 119.800 0.055 0.000 2.360 84 Q HA 0.201 4.577 4.340 0.060 0.000 0.202 84 Q C 0.861 176.883 176.000 0.037 0.000 0.915 84 Q CA 0.239 56.070 55.803 0.046 0.000 0.943 84 Q CB 0.561 29.333 28.738 0.058 0.000 1.064 84 Q HN 0.400 nan 8.270 nan 0.000 0.511 85 G N 0.499 109.319 108.800 0.034 0.000 2.141 85 G HA2 -0.232 3.764 3.960 0.060 0.000 0.231 85 G HA3 -0.232 3.764 3.960 0.060 0.000 0.231 85 G C 0.109 175.033 174.900 0.039 0.000 0.984 85 G CA 0.111 45.224 45.100 0.021 0.000 0.660 85 G HN 0.212 nan 8.290 nan 0.000 0.525 86 V N 1.994 121.949 119.914 0.068 0.000 2.461 86 V HA 0.350 4.506 4.120 0.060 0.000 0.275 86 V C 1.334 177.468 176.094 0.066 0.000 1.047 86 V CA -0.508 61.845 62.300 0.088 0.000 0.955 86 V CB 1.031 32.955 31.823 0.169 0.000 0.988 86 V HN 0.402 nan 8.190 nan 0.000 0.471 87 R N 4.364 124.895 120.500 0.052 0.000 2.590 87 R HA 0.359 4.735 4.340 0.060 0.000 0.274 87 R C -0.508 175.806 176.300 0.024 0.000 1.061 87 R CA -0.096 56.025 56.100 0.036 0.000 1.081 87 R CB 0.545 30.865 30.300 0.034 0.000 0.984 87 R HN 0.570 nan 8.270 nan 0.000 0.448 88 I N 1.852 122.424 120.570 0.004 0.000 2.353 88 I HA 0.121 4.327 4.170 0.060 0.000 0.293 88 I C 0.993 177.101 176.117 -0.016 0.000 0.992 88 I CA -0.009 61.277 61.300 -0.023 0.000 1.268 88 I CB 1.889 39.864 38.000 -0.041 0.000 1.387 88 I HN 0.770 nan 8.210 nan 0.000 0.478 89 A N 4.013 126.820 122.820 -0.022 0.000 1.911 89 A HA -0.003 4.354 4.320 0.060 0.000 0.212 89 A C 0.648 178.217 177.584 -0.024 0.000 1.189 89 A CA 1.006 53.033 52.037 -0.016 0.000 0.639 89 A CB 0.029 19.023 19.000 -0.011 0.000 0.839 89 A HN 0.694 nan 8.150 nan 0.000 0.449 90 D N -0.750 119.627 120.400 -0.038 0.000 2.421 90 D HA 0.330 5.006 4.640 0.060 0.000 0.254 90 D C -1.316 174.952 176.300 -0.052 0.000 1.238 90 D CA -0.391 53.585 54.000 -0.040 0.000 0.919 90 D CB 1.228 42.006 40.800 -0.038 0.000 1.152 90 D HN 0.051 nan 8.370 nan 0.000 0.552 91 D N 2.063 122.436 120.400 -0.046 0.000 2.395 91 D HA 0.048 4.724 4.640 0.060 0.000 0.226 91 D C 0.637 176.906 176.300 -0.052 0.000 1.146 91 D CA 0.277 54.245 54.000 -0.053 0.000 0.830 91 D CB 0.519 41.293 40.800 -0.044 0.000 0.958 91 D HN 0.240 nan 8.370 nan 0.000 0.501 92 Q N -0.632 119.140 119.800 -0.048 0.000 2.317 92 Q HA 0.265 4.641 4.340 0.060 0.000 0.220 92 Q C -0.110 175.861 176.000 -0.048 0.000 0.873 92 Q CA 0.220 55.995 55.803 -0.045 0.000 0.936 92 Q CB 0.788 29.505 28.738 -0.037 0.000 1.105 92 Q HN 0.202 nan 8.270 nan 0.000 0.520 93 N N 0.008 118.677 118.700 -0.051 0.000 2.329 93 N HA 0.309 5.086 4.740 0.060 0.000 0.282 93 N C -1.025 174.451 175.510 -0.056 0.000 1.198 93 N CA -0.248 52.773 53.050 -0.048 0.000 0.790 93 N CB 2.137 40.601 38.487 -0.040 0.000 1.579 93 N HN -0.177 nan 8.380 nan 0.000 0.475 94 S N 0.677 116.347 115.700 -0.050 0.000 2.632 94 S HA 0.329 4.836 4.470 0.060 0.000 0.267 94 S C 0.074 174.648 174.600 -0.043 0.000 1.276 94 S CA -0.587 57.583 58.200 -0.051 0.000 0.998 94 S CB 0.822 63.998 63.200 -0.040 0.000 0.953 94 S HN 0.401 nan 8.310 nan 0.000 0.547 95 L N 3.315 124.513 121.223 -0.043 0.000 2.313 95 L HA 0.403 4.779 4.340 0.060 0.000 0.282 95 L C 0.061 176.923 176.870 -0.013 0.000 1.092 95 L CA 0.323 55.147 54.840 -0.027 0.000 0.831 95 L CB -0.154 41.892 42.059 -0.022 0.000 1.159 95 L HN 0.702 nan 8.230 nan 0.000 0.442 96 R N 4.209 124.703 120.500 -0.010 0.000 2.867 96 R HA 0.868 5.244 4.340 0.060 0.000 0.268 96 R C -0.966 175.334 176.300 -0.001 0.000 1.014 96 R CA -0.835 55.262 56.100 -0.005 0.000 0.946 96 R CB 1.110 31.405 30.300 -0.008 0.000 1.208 96 R HN 0.578 nan 8.270 nan 0.000 0.477 97 A N 1.278 124.099 122.820 0.002 0.000 2.807 97 A HA 0.561 4.917 4.320 0.060 0.000 0.307 97 A C 0.588 178.172 177.584 0.001 0.000 1.532 97 A CA 0.323 52.362 52.037 0.003 0.000 1.215 97 A CB -1.062 17.942 19.000 0.005 0.000 1.127 97 A HN 1.188 nan 8.150 nan 0.000 0.543 98 G N 1.070 109.869 108.800 -0.001 0.000 2.705 98 G HA2 0.029 4.025 3.960 0.060 0.000 0.686 98 G HA3 0.029 4.025 3.960 0.060 0.000 0.686 98 G C 0.701 175.598 174.900 -0.005 0.000 1.285 98 G CA 0.139 45.238 45.100 -0.002 0.000 0.800 98 G HN 1.813 nan 8.290 nan 0.000 0.611 99 S N -0.043 115.654 115.700 -0.006 0.000 2.474 99 S HA -0.018 4.488 4.470 0.060 0.000 0.235 99 S C 1.590 176.185 174.600 -0.009 0.000 0.997 99 S CA 1.422 59.617 58.200 -0.008 0.000 0.949 99 S CB 0.056 63.251 63.200 -0.009 0.000 0.766 99 S HN 0.750 nan 8.310 nan 0.000 0.517 100 R N 1.077 121.573 120.500 -0.007 0.000 2.552 100 R HA 0.341 4.717 4.340 0.060 0.000 0.314 100 R C 0.931 177.228 176.300 -0.006 0.000 1.041 100 R CA 0.043 56.138 56.100 -0.007 0.000 1.076 100 R CB 0.599 30.895 30.300 -0.006 0.000 1.290 100 R HN 0.458 nan 8.270 nan 0.000 0.563 101 G N 1.666 110.463 108.800 -0.005 0.000 2.537 101 G HA2 0.371 4.367 3.960 0.060 0.000 0.297 101 G HA3 0.371 4.367 3.960 0.060 0.000 0.297 101 G C -2.371 172.527 174.900 -0.003 0.000 1.310 101 G CA -1.081 44.017 45.100 -0.003 0.000 1.027 101 G HN -0.085 nan 8.290 nan 0.000 0.505 102 P HA 0.244 nan 4.420 nan 0.000 0.277 102 P C -0.203 177.097 177.300 -0.000 0.000 1.240 102 P CA -0.153 62.947 63.100 -0.000 0.000 0.798 102 P CB 0.878 32.580 31.700 0.003 0.000 0.979 103 T N 2.311 116.865 114.554 -0.001 0.000 2.919 103 T HA 0.261 4.647 4.350 0.060 0.000 0.302 103 T C 0.479 175.183 174.700 0.006 0.000 1.031 103 T CA -0.084 62.015 62.100 -0.001 0.000 1.127 103 T CB -0.049 68.816 68.868 -0.005 0.000 0.952 103 T HN 0.179 nan 8.240 nan 0.000 0.540 104 L N 3.432 124.661 121.223 0.009 0.000 2.325 104 L HA 0.341 4.717 4.340 0.060 0.000 0.279 104 L C 1.366 178.254 176.870 0.029 0.000 1.054 104 L CA -0.828 54.024 54.840 0.020 0.000 0.804 104 L CB 0.871 42.944 42.059 0.024 0.000 1.200 104 L HN 0.489 nan 8.230 nan 0.000 0.436 105 L N 2.179 123.424 121.223 0.035 0.000 2.191 105 L HA -0.171 4.205 4.340 0.060 0.000 0.212 105 L C 2.273 179.184 176.870 0.069 0.000 1.103 105 L CA 1.616 56.483 54.840 0.046 0.000 0.769 105 L CB -0.585 41.498 42.059 0.040 0.000 0.908 105 L HN 0.800 nan 8.230 nan 0.000 0.438 106 E N -1.614 118.630 120.200 0.074 0.000 2.516 106 E HA -0.163 4.223 4.350 0.060 0.000 0.199 106 E C 0.229 176.935 176.600 0.176 0.000 1.069 106 E CA 0.192 56.664 56.400 0.120 0.000 0.876 106 E CB -0.506 29.256 29.700 0.103 0.000 0.843 106 E HN 0.358 nan 8.360 nan 0.000 0.530 107 D N 1.231 121.687 120.400 0.093 0.000 2.441 107 D HA -0.056 4.620 4.640 0.060 0.000 0.243 107 D C 0.375 176.687 176.300 0.019 0.000 1.257 107 D CA -0.392 53.619 54.000 0.018 0.000 1.027 107 D CB -0.130 40.649 40.800 -0.035 0.000 1.084 107 D HN 0.308 nan 8.370 nan 0.000 0.514 108 F N 2.029 121.987 119.950 0.014 0.000 2.456 108 F HA 0.110 4.671 4.527 0.057 0.000 0.298 108 F C 1.639 177.452 175.800 0.021 0.000 1.104 108 F CA 0.026 58.038 58.000 0.019 0.000 1.435 108 F CB -0.664 38.346 39.000 0.018 0.000 1.078 108 F HN 0.171 nan 8.300 nan 0.000 0.546 109 I N 0.495 120.606 120.570 -0.765 0.000 2.202 109 I HA -0.210 3.997 4.170 0.060 0.000 0.242 109 I C 2.503 178.506 176.117 -0.190 0.000 1.091 109 I CA 1.131 62.138 61.300 -0.488 0.000 1.368 109 I CB -0.597 37.073 38.000 -0.551 0.000 1.058 109 I HN 0.272 nan 8.210 nan 0.000 0.410 110 L N 1.156 122.281 121.223 -0.163 0.000 1.990 110 L HA -0.226 4.151 4.340 0.060 0.000 0.213 110 L C 2.667 179.526 176.870 -0.018 0.000 1.072 110 L CA 1.933 56.727 54.840 -0.077 0.000 0.755 110 L CB -0.545 41.476 42.059 -0.065 0.000 0.889 110 L HN 0.058 nan 8.230 nan 0.000 0.432 111 R N -0.704 119.804 120.500 0.013 0.000 2.092 111 R HA -0.158 4.218 4.340 0.060 0.000 0.231 111 R C 2.318 178.674 176.300 0.093 0.000 1.119 111 R CA 1.396 57.534 56.100 0.063 0.000 0.970 111 R CB -0.390 29.962 30.300 0.087 0.000 0.864 111 R HN 0.581 nan 8.270 nan 0.000 0.440 112 E N 1.252 121.512 120.200 0.099 0.000 2.085 112 E HA -0.256 4.130 4.350 0.060 0.000 0.194 112 E C 1.935 178.610 176.600 0.126 0.000 0.994 112 E CA 1.364 57.839 56.400 0.126 0.000 0.801 112 E CB 0.095 29.874 29.700 0.132 0.000 0.743 112 E HN 0.160 nan 8.360 nan 0.000 0.453 113 K N 0.188 120.633 120.400 0.074 0.000 2.057 113 K HA -0.121 4.236 4.320 0.060 0.000 0.206 113 K C 2.120 178.794 176.600 0.123 0.000 1.050 113 K CA 1.096 57.427 56.287 0.072 0.000 0.935 113 K CB 0.007 32.507 32.500 0.000 0.000 0.715 113 K HN 0.134 nan 8.250 nan 0.000 0.439 114 I N 1.444 122.069 120.570 0.093 0.000 2.353 114 I HA -0.170 4.037 4.170 0.060 0.000 0.248 114 I C 2.060 178.292 176.117 0.191 0.000 1.119 114 I CA 1.290 62.664 61.300 0.124 0.000 1.417 114 I CB -1.333 36.703 38.000 0.060 0.000 1.078 114 I HN 0.224 nan 8.210 nan 0.000 0.421 115 T N -0.401 114.257 114.554 0.172 0.000 2.746 115 T HA -0.202 4.184 4.350 0.060 0.000 0.267 115 T C 1.956 176.797 174.700 0.236 0.000 1.039 115 T CA 1.280 63.503 62.100 0.204 0.000 1.142 115 T CB -0.394 68.598 68.868 0.207 0.000 0.866 115 T HN 0.339 nan 8.240 nan 0.000 0.444 116 H N 0.012 119.176 119.070 0.156 0.000 2.321 116 H HA -0.064 4.524 4.556 0.053 0.000 0.300 116 H C 2.196 177.584 175.328 0.100 0.000 1.087 116 H CA 1.572 57.697 56.048 0.129 0.000 1.319 116 H CB -0.433 29.384 29.762 0.093 0.000 1.379 116 H HN 0.391 nan 8.280 nan 0.000 0.501 117 F N 2.211 122.233 119.950 0.119 0.000 2.095 117 F HA -0.218 4.260 4.527 -0.081 0.000 0.298 117 F C 2.001 177.751 175.800 -0.084 0.000 1.104 117 F CA 1.812 59.825 58.000 0.021 0.000 1.232 117 F CB -0.412 38.593 39.000 0.008 0.000 0.987 117 F HN 0.066 nan 8.300 nan 0.000 0.475 118 D N -0.982 119.341 120.400 -0.129 0.000 2.271 118 D HA -0.186 4.490 4.640 0.060 0.000 0.207 118 D C 1.217 177.100 176.300 -0.695 0.000 0.983 118 D CA 1.388 55.129 54.000 -0.432 0.000 0.878 118 D CB -0.375 40.182 40.800 -0.405 0.000 0.920 118 D HN 0.523 nan 8.370 nan 0.000 0.479 119 H N -0.822 118.122 119.070 -0.210 0.000 2.649 119 H HA 0.212 4.855 4.556 0.144 0.000 0.258 119 H C 1.023 176.192 175.328 -0.264 0.000 1.165 119 H CA -0.157 55.770 56.048 -0.202 0.000 1.006 119 H CB 0.547 30.208 29.762 -0.168 0.000 1.743 119 H HN 0.242 nan 8.280 nan 0.000 0.609 120 E N 0.740 120.775 120.200 -0.273 0.000 2.110 120 E HA -0.068 4.319 4.350 0.060 0.000 0.193 120 E C 0.508 176.960 176.600 -0.246 0.000 0.988 120 E CA 0.739 56.954 56.400 -0.308 0.000 0.804 120 E CB 0.430 29.924 29.700 -0.344 0.000 0.745 120 E HN 0.156 nan 8.360 nan 0.000 0.458 121 R N 0.980 121.392 120.500 -0.148 0.000 2.457 121 R HA 0.405 4.781 4.340 0.060 0.000 0.284 121 R C 0.418 176.756 176.300 0.063 0.000 1.024 121 R CA -0.333 55.754 56.100 -0.022 0.000 1.025 121 R CB 0.887 31.165 30.300 -0.037 0.000 1.063 121 R HN 0.156 nan 8.270 nan 0.000 0.493 122 I N -1.257 119.410 120.570 0.162 0.000 3.002 122 I HA 0.602 4.808 4.170 0.060 0.000 0.310 122 I C -2.311 173.866 176.117 0.101 0.000 1.087 122 I CA -2.891 58.493 61.300 0.140 0.000 1.017 122 I CB 2.070 40.186 38.000 0.193 0.000 1.226 122 I HN 0.228 nan 8.210 nan 0.000 0.443 123 P HA 0.109 nan 4.420 nan 0.000 0.268 123 P C -0.883 176.449 177.300 0.053 0.000 1.205 123 P CA -0.031 63.097 63.100 0.047 0.000 0.771 123 P CB 0.458 32.175 31.700 0.028 0.000 0.858 124 E N 2.615 122.849 120.200 0.056 0.000 2.369 124 E HA 0.201 4.587 4.350 0.060 0.000 0.255 124 E C -0.468 176.163 176.600 0.051 0.000 1.172 124 E CA -0.831 55.607 56.400 0.065 0.000 0.932 124 E CB 0.632 30.377 29.700 0.075 0.000 1.040 124 E HN 0.251 nan 8.360 nan 0.000 0.454 125 R N 0.746 121.283 120.500 0.062 0.000 2.585 125 R HA -0.016 4.360 4.340 0.060 0.000 0.275 125 R C 1.342 177.684 176.300 0.069 0.000 1.018 125 R CA -0.416 55.720 56.100 0.060 0.000 1.072 125 R CB 0.246 30.604 30.300 0.096 0.000 0.953 125 R HN 0.565 nan 8.270 nan 0.000 0.419 126 I N 2.106 122.711 120.570 0.058 0.000 2.194 126 I HA -0.167 4.039 4.170 0.060 0.000 0.246 126 I C 1.234 177.412 176.117 0.103 0.000 1.093 126 I CA 1.594 62.938 61.300 0.074 0.000 1.355 126 I CB -1.136 36.914 38.000 0.083 0.000 1.046 126 I HN 0.392 nan 8.210 nan 0.000 0.413 127 V N -3.438 116.573 119.914 0.161 0.000 3.040 127 V HA 0.519 4.675 4.120 0.060 0.000 0.312 127 V C 0.365 176.644 176.094 0.308 0.000 1.115 127 V CA -0.864 61.562 62.300 0.210 0.000 0.998 127 V CB 1.855 33.879 31.823 0.334 0.000 1.042 127 V HN 0.429 nan 8.190 nan 0.000 0.433 128 H N 0.514 119.657 119.070 0.121 0.000 2.903 128 H HA -0.218 4.374 4.556 0.060 0.000 0.285 128 H C 1.565 176.948 175.328 0.091 0.000 1.231 128 H CA 0.758 56.871 56.048 0.109 0.000 1.135 128 H CB -1.183 28.634 29.762 0.093 0.000 1.328 128 H HN 1.186 nan 8.280 nan 0.000 0.388 129 A N 0.774 123.691 122.820 0.162 0.000 2.024 129 A HA -0.123 4.233 4.320 0.060 0.000 0.220 129 A C 1.670 179.348 177.584 0.157 0.000 1.164 129 A CA 1.504 53.624 52.037 0.137 0.000 0.643 129 A CB -0.096 18.962 19.000 0.097 0.000 0.806 129 A HN 0.299 nan 8.150 nan 0.000 0.451 130 R N -0.135 120.458 120.500 0.155 0.000 2.229 130 R HA 0.535 4.911 4.340 0.060 0.000 0.332 130 R C -0.204 176.225 176.300 0.215 0.000 0.989 130 R CA 0.664 56.873 56.100 0.181 0.000 0.842 130 R CB 0.545 30.936 30.300 0.152 0.000 1.119 130 R HN 0.335 nan 8.270 nan 0.000 0.456 131 G N 0.899 109.850 108.800 0.252 0.000 2.632 131 G HA2 0.487 4.483 3.960 0.060 0.000 0.292 131 G HA3 0.487 4.483 3.960 0.060 0.000 0.292 131 G C -1.660 173.393 174.900 0.254 0.000 1.465 131 G CA -0.637 44.579 45.100 0.194 0.000 0.824 131 G HN 0.510 nan 8.290 nan 0.000 0.509 132 S N -1.062 114.738 115.700 0.166 0.000 2.536 132 S HA 0.915 5.421 4.470 0.060 0.000 0.287 132 S C -0.198 174.404 174.600 0.005 0.000 1.101 132 S CA -0.137 58.215 58.200 0.253 0.000 0.950 132 S CB 1.813 65.283 63.200 0.449 0.000 1.056 132 S HN 1.705 nan 8.310 nan 0.000 0.481 133 A N 1.334 124.110 122.820 -0.073 0.000 2.539 133 A HA 1.009 5.365 4.320 0.060 0.000 0.296 133 A C -1.072 176.276 177.584 -0.394 0.000 1.073 133 A CA -0.730 51.028 52.037 -0.465 0.000 0.700 133 A CB 1.603 20.166 19.000 -0.728 0.000 1.296 133 A HN 1.362 nan 8.150 nan 0.000 0.405 134 A N 0.812 123.255 122.820 -0.629 0.000 2.594 134 A HA 0.721 5.077 4.320 0.060 0.000 0.295 134 A C -1.035 176.342 177.584 -0.345 0.000 1.071 134 A CA -0.650 51.194 52.037 -0.321 0.000 0.685 134 A CB 0.771 19.683 19.000 -0.147 0.000 1.285 134 A HN 0.880 nan 8.150 nan 0.000 0.405 135 H N -0.039 119.059 119.070 0.046 0.000 2.562 135 H HA 0.607 5.198 4.556 0.060 0.000 0.352 135 H C 0.654 175.991 175.328 0.014 0.000 1.125 135 H CA 1.150 57.288 56.048 0.150 0.000 1.379 135 H CB 1.726 31.567 29.762 0.132 0.000 1.464 135 H HN 1.078 nan 8.280 nan 0.000 0.563 136 G N 0.995 109.894 108.800 0.166 0.000 2.650 136 G HA2 0.396 4.392 3.960 0.060 0.000 0.310 136 G HA3 0.396 4.392 3.960 0.060 0.000 0.310 136 G C -2.008 173.025 174.900 0.221 0.000 1.270 136 G CA -0.707 44.454 45.100 0.102 0.000 0.810 136 G HN 0.623 nan 8.290 nan 0.000 0.493 137 Y N -1.759 118.578 120.300 0.062 0.000 2.597 137 Y HA 0.836 5.422 4.550 0.060 0.000 0.340 137 Y C -1.795 174.241 175.900 0.226 0.000 1.097 137 Y CA -1.967 56.214 58.100 0.135 0.000 1.037 137 Y CB 1.953 40.463 38.460 0.083 0.000 1.305 137 Y HN 0.774 nan 8.280 nan 0.000 0.463 138 F N 2.122 122.208 119.950 0.225 0.000 2.563 138 F HA 0.706 5.269 4.527 0.060 0.000 0.316 138 F C -1.310 174.673 175.800 0.305 0.000 1.076 138 F CA -0.635 57.505 58.000 0.232 0.000 0.921 138 F CB 2.417 41.702 39.000 0.475 0.000 1.209 138 F HN 0.784 nan 8.300 nan 0.000 0.462 139 Q N 6.517 125.730 119.800 -0.978 0.000 2.284 139 Q HA 0.443 4.819 4.340 0.060 0.000 0.269 139 Q C -2.912 172.430 176.000 -1.096 0.000 1.026 139 Q CA -2.337 53.068 55.803 -0.663 0.000 0.831 139 Q CB 3.085 31.714 28.738 -0.181 0.000 1.322 139 Q HN 0.365 nan 8.270 nan 0.000 0.419 140 P HA 0.059 nan 4.420 nan 0.000 0.281 140 P C -0.353 176.778 177.300 -0.282 0.000 1.249 140 P CA 0.023 62.849 63.100 -0.456 0.000 0.810 140 P CB 0.691 32.312 31.700 -0.133 0.000 1.008 141 Y N 0.823 121.062 120.300 -0.102 0.000 2.242 141 Y HA -0.107 4.479 4.550 0.061 0.000 0.291 141 Y C 1.554 177.426 175.900 -0.046 0.000 1.137 141 Y CA 0.741 58.803 58.100 -0.063 0.000 1.181 141 Y CB 0.097 38.530 38.460 -0.046 0.000 0.989 141 Y HN 0.383 nan 8.280 nan 0.000 0.527 142 K N -1.127 119.328 120.400 0.091 0.000 2.548 142 K HA 0.392 4.748 4.320 0.060 0.000 0.282 142 K C -0.909 175.691 176.600 0.000 0.000 1.006 142 K CA -0.940 55.373 56.287 0.043 0.000 0.892 142 K CB 1.509 34.038 32.500 0.049 0.000 1.499 142 K HN -0.238 nan 8.250 nan 0.000 0.433 143 S N 0.798 116.496 115.700 -0.003 0.000 2.537 143 S HA 0.137 4.643 4.470 0.060 0.000 0.286 143 S C 0.420 175.006 174.600 -0.024 0.000 1.299 143 S CA -0.561 57.628 58.200 -0.018 0.000 1.067 143 S CB -0.190 63.004 63.200 -0.010 0.000 0.864 143 S HN 0.553 nan 8.310 nan 0.000 0.494 144 L N 4.749 125.946 121.223 -0.043 0.000 2.818 144 L HA 0.125 4.502 4.340 0.060 0.000 0.243 144 L C 2.169 179.021 176.870 -0.030 0.000 1.185 144 L CA 0.111 54.933 54.840 -0.031 0.000 0.988 144 L CB -0.252 41.788 42.059 -0.032 0.000 1.292 144 L HN 0.890 nan 8.230 nan 0.000 0.519 145 S N -1.011 114.670 115.700 -0.033 0.000 2.423 145 S HA -0.247 4.259 4.470 0.060 0.000 0.238 145 S C 1.310 175.893 174.600 -0.028 0.000 1.028 145 S CA 1.651 59.832 58.200 -0.032 0.000 1.000 145 S CB -0.217 62.969 63.200 -0.023 0.000 0.797 145 S HN 0.420 nan 8.310 nan 0.000 0.487 146 D N 1.849 122.238 120.400 -0.019 0.000 2.218 146 D HA -0.002 4.674 4.640 0.060 0.000 0.204 146 D C 1.849 178.134 176.300 -0.026 0.000 0.976 146 D CA 1.550 55.539 54.000 -0.018 0.000 0.853 146 D CB -0.251 40.544 40.800 -0.009 0.000 0.939 146 D HN 0.840 nan 8.370 nan 0.000 0.481 147 I N -4.229 116.327 120.570 -0.024 0.000 4.312 147 I HA 0.219 4.426 4.170 0.060 0.000 0.324 147 I C 0.383 176.464 176.117 -0.061 0.000 1.298 147 I CA 0.034 61.313 61.300 -0.035 0.000 1.231 147 I CB 1.172 39.172 38.000 -0.000 0.000 1.152 147 I HN -0.246 nan 8.210 nan 0.000 0.421 148 T N 1.706 116.227 114.554 -0.056 0.000 2.993 148 T HA 0.309 4.695 4.350 0.060 0.000 0.312 148 T C 0.058 174.710 174.700 -0.081 0.000 1.115 148 T CA -0.715 61.335 62.100 -0.084 0.000 1.027 148 T CB 1.729 70.543 68.868 -0.090 0.000 1.116 148 T HN 0.426 nan 8.240 nan 0.000 0.464 149 K N 2.713 123.063 120.400 -0.082 0.000 2.476 149 K HA 0.512 4.868 4.320 0.060 0.000 0.196 149 K C 0.715 177.281 176.600 -0.057 0.000 1.025 149 K CA -0.285 55.965 56.287 -0.062 0.000 1.138 149 K CB 0.124 32.592 32.500 -0.054 0.000 0.860 149 K HN 0.487 nan 8.250 nan 0.000 0.515 150 A N 2.092 124.858 122.820 -0.090 0.000 2.522 150 A HA -0.051 4.305 4.320 0.060 0.000 0.256 150 A C 0.549 178.104 177.584 -0.048 0.000 1.086 150 A CA 0.054 52.050 52.037 -0.069 0.000 0.763 150 A CB 0.060 18.961 19.000 -0.166 0.000 1.024 150 A HN 0.477 nan 8.150 nan 0.000 0.502 151 D N 2.288 122.728 120.400 0.067 0.000 2.123 151 D HA -0.245 4.431 4.640 0.060 0.000 0.196 151 D C 1.389 177.762 176.300 0.122 0.000 0.992 151 D CA 2.334 56.385 54.000 0.086 0.000 0.833 151 D CB -0.249 40.621 40.800 0.118 0.000 0.954 151 D HN 0.751 nan 8.370 nan 0.000 0.455 152 F N -0.618 119.347 119.950 0.024 0.000 2.546 152 F HA 0.113 4.676 4.527 0.061 0.000 0.298 152 F C 1.042 176.920 175.800 0.129 0.000 1.120 152 F CA 0.424 58.477 58.000 0.088 0.000 1.456 152 F CB -0.226 38.819 39.000 0.075 0.000 1.088 152 F HN -0.050 nan 8.300 nan 0.000 0.572 153 L N 0.849 121.774 121.223 -0.498 0.000 2.910 153 L HA 0.197 4.573 4.340 0.060 0.000 0.252 153 L C 1.786 178.557 176.870 -0.164 0.000 1.195 153 L CA 0.313 54.910 54.840 -0.405 0.000 1.003 153 L CB -0.045 41.662 42.059 -0.588 0.000 1.328 153 L HN 0.333 nan 8.230 nan 0.000 0.540 154 S N -2.666 112.986 115.700 -0.080 0.000 2.517 154 S HA 0.078 4.584 4.470 0.060 0.000 0.214 154 S C 0.346 174.940 174.600 -0.011 0.000 0.991 154 S CA -0.188 57.989 58.200 -0.038 0.000 0.906 154 S CB 0.258 63.449 63.200 -0.014 0.000 0.789 154 S HN 0.314 nan 8.310 nan 0.000 0.513 155 D N 0.760 121.161 120.400 0.001 0.000 2.861 155 D HA 0.306 4.983 4.640 0.060 0.000 0.216 155 D C -2.520 173.790 176.300 0.016 0.000 1.323 155 D CA -1.699 52.310 54.000 0.015 0.000 0.917 155 D CB 2.212 43.031 40.800 0.031 0.000 1.582 155 D HN -0.153 nan 8.370 nan 0.000 0.576 156 P HA -0.075 nan 4.420 nan 0.000 0.222 156 P C 0.619 177.931 177.300 0.020 0.000 1.147 156 P CA 0.613 63.720 63.100 0.012 0.000 0.790 156 P CB 0.509 32.227 31.700 0.030 0.000 0.780 157 N N -0.177 118.540 118.700 0.029 0.000 2.463 157 N HA -0.040 4.736 4.740 0.060 0.000 0.181 157 N C 0.813 176.352 175.510 0.048 0.000 1.078 157 N CA 0.500 53.571 53.050 0.034 0.000 0.902 157 N CB -0.173 38.332 38.487 0.029 0.000 0.970 157 N HN 0.288 nan 8.380 nan 0.000 0.451 158 K N 1.563 122.001 120.400 0.063 0.000 2.310 158 K HA 0.159 4.515 4.320 0.060 0.000 0.290 158 K C -0.471 176.215 176.600 0.143 0.000 1.077 158 K CA -0.393 55.955 56.287 0.101 0.000 0.922 158 K CB 0.314 32.886 32.500 0.121 0.000 1.057 158 K HN 0.009 nan 8.250 nan 0.000 0.479 159 I N 2.209 122.866 120.570 0.145 0.000 2.359 159 I HA 0.269 4.475 4.170 0.060 0.000 0.294 159 I C -0.888 175.391 176.117 0.271 0.000 0.987 159 I CA 0.274 61.695 61.300 0.202 0.000 1.225 159 I CB 2.006 40.089 38.000 0.139 0.000 1.366 159 I HN 0.372 nan 8.210 nan 0.000 0.466 160 T N 8.361 123.160 114.554 0.408 0.000 2.772 160 T HA 0.489 4.876 4.350 0.060 0.000 0.288 160 T C -2.526 172.433 174.700 0.431 0.000 0.994 160 T CA -1.032 61.334 62.100 0.444 0.000 0.951 160 T CB 1.247 70.479 68.868 0.606 0.000 0.933 160 T HN 0.460 nan 8.240 nan 0.000 0.447 161 P HA 0.265 nan 4.420 nan 0.000 0.269 161 P C -0.662 176.874 177.300 0.392 0.000 1.215 161 P CA -0.438 62.857 63.100 0.325 0.000 0.780 161 P CB 0.572 32.394 31.700 0.202 0.000 0.898 162 V N -0.845 119.246 119.914 0.295 0.000 3.102 162 V HA 0.724 4.880 4.120 0.060 0.000 0.312 162 V C -1.308 174.952 176.094 0.278 0.000 1.135 162 V CA -0.921 61.468 62.300 0.148 0.000 1.022 162 V CB 2.208 33.900 31.823 -0.219 0.000 1.056 162 V HN 0.321 nan 8.190 nan 0.000 0.436 163 F N 1.646 121.579 119.950 -0.028 0.000 2.539 163 F HA 0.841 5.403 4.527 0.059 0.000 0.318 163 F C -0.884 174.821 175.800 -0.158 0.000 1.135 163 F CA -0.698 57.229 58.000 -0.122 0.000 0.915 163 F CB 2.003 40.962 39.000 -0.068 0.000 1.176 163 F HN 0.511 nan 8.300 nan 0.000 0.440 164 V N 6.588 126.049 119.914 -0.754 0.000 2.540 164 V HA 0.576 4.732 4.120 0.060 0.000 0.302 164 V C -0.701 174.711 176.094 -1.136 0.000 1.035 164 V CA -0.832 60.937 62.300 -0.885 0.000 0.873 164 V CB 1.939 33.171 31.823 -0.986 0.000 0.992 164 V HN 0.741 nan 8.190 nan 0.000 0.428 165 R N 3.674 123.483 120.500 -1.151 0.000 2.480 165 R HA 0.641 5.017 4.340 0.060 0.000 0.306 165 R C -1.690 173.981 176.300 -1.047 0.000 0.958 165 R CA -0.439 55.075 56.100 -0.976 0.000 0.861 165 R CB 1.259 31.165 30.300 -0.657 0.000 1.171 165 R HN 0.545 nan 8.270 nan 0.000 0.445 166 F N 1.876 121.400 119.950 -0.709 0.000 2.432 166 F HA 0.521 5.084 4.527 0.060 0.000 0.329 166 F C 0.444 175.881 175.800 -0.606 0.000 1.076 166 F CA -0.242 57.230 58.000 -0.881 0.000 1.018 166 F CB 2.186 40.157 39.000 -1.715 0.000 1.201 166 F HN 0.622 nan 8.300 nan 0.000 0.489 167 S N -1.026 114.587 115.700 -0.145 0.000 2.625 167 S HA 0.661 5.167 4.470 0.060 0.000 0.271 167 S C -0.542 174.195 174.600 0.230 0.000 1.161 167 S CA -0.833 57.431 58.200 0.108 0.000 0.820 167 S CB 1.416 64.736 63.200 0.200 0.000 1.137 167 S HN 0.707 nan 8.310 nan 0.000 0.470 168 T N -1.598 113.091 114.554 0.226 0.000 2.924 168 T HA 0.687 5.073 4.350 0.060 0.000 0.301 168 T C 0.735 175.403 174.700 -0.053 0.000 1.120 168 T CA -0.058 62.136 62.100 0.157 0.000 0.940 168 T CB 0.227 69.192 68.868 0.161 0.000 1.591 168 T HN 0.642 nan 8.240 nan 0.000 0.578 169 V N -0.283 119.561 119.914 -0.118 0.000 3.103 169 V HA 0.149 4.305 4.120 0.060 0.000 0.229 169 V C 2.620 178.646 176.094 -0.113 0.000 1.304 169 V CA 0.246 62.341 62.300 -0.341 0.000 1.298 169 V CB 0.082 31.790 31.823 -0.191 0.000 1.093 169 V HN 0.849 nan 8.190 nan 0.000 0.489 170 Q N 1.094 120.864 119.800 -0.051 0.000 2.089 170 Q HA 0.098 4.474 4.340 0.060 0.000 0.195 170 Q C 1.263 177.245 176.000 -0.031 0.000 0.963 170 Q CA 1.430 57.202 55.803 -0.051 0.000 0.834 170 Q CB -0.073 28.619 28.738 -0.076 0.000 0.906 170 Q HN 0.576 nan 8.270 nan 0.000 0.452 171 G N -0.233 108.562 108.800 -0.009 0.000 2.599 171 G HA2 0.428 4.424 3.960 0.060 0.000 0.264 171 G HA3 0.428 4.424 3.960 0.060 0.000 0.264 171 G C 0.071 174.981 174.900 0.016 0.000 1.200 171 G CA 0.041 45.139 45.100 -0.004 0.000 0.896 171 G HN 0.336 nan 8.290 nan 0.000 0.536 172 G N -1.344 107.461 108.800 0.009 0.000 2.621 172 G HA2 0.479 4.475 3.960 0.060 0.000 0.271 172 G HA3 0.479 4.475 3.960 0.060 0.000 0.271 172 G C 1.300 176.231 174.900 0.051 0.000 1.236 172 G CA 0.435 45.550 45.100 0.025 0.000 0.958 172 G HN 1.048 nan 8.290 nan 0.000 0.512 173 A N -0.904 121.957 122.820 0.068 0.000 2.070 173 A HA 0.141 4.497 4.320 0.060 0.000 0.220 173 A C 2.187 179.809 177.584 0.063 0.000 1.159 173 A CA 1.946 54.041 52.037 0.098 0.000 0.656 173 A CB -0.350 18.722 19.000 0.119 0.000 0.800 173 A HN 1.089 nan 8.150 nan 0.000 0.453 174 G N -0.293 108.526 108.800 0.031 0.000 3.284 174 G HA2 0.332 4.329 3.960 0.060 0.000 0.236 174 G HA3 0.332 4.329 3.960 0.060 0.000 0.236 174 G C 0.709 175.610 174.900 0.001 0.000 1.158 174 G CA 0.674 45.777 45.100 0.004 0.000 0.774 174 G HN 0.654 nan 8.290 nan 0.000 0.545 175 S N -0.199 115.511 115.700 0.016 0.000 2.686 175 S HA 0.756 5.263 4.470 0.060 0.000 0.270 175 S C 0.417 175.030 174.600 0.021 0.000 1.194 175 S CA -0.080 58.126 58.200 0.010 0.000 0.990 175 S CB 1.580 64.788 63.200 0.012 0.000 1.029 175 S HN 0.543 nan 8.310 nan 0.000 0.560 176 A N 0.099 122.927 122.820 0.014 0.000 2.302 176 A HA 0.457 4.813 4.320 0.060 0.000 0.285 176 A C 0.564 178.166 177.584 0.030 0.000 1.105 176 A CA -0.611 51.430 52.037 0.007 0.000 0.816 176 A CB -0.021 18.965 19.000 -0.023 0.000 1.067 176 A HN 0.855 nan 8.150 nan 0.000 0.489 177 D N 0.518 120.924 120.400 0.011 0.000 2.120 177 D HA -0.068 4.609 4.640 0.060 0.000 0.202 177 D C 1.577 177.834 176.300 -0.071 0.000 0.972 177 D CA 2.260 56.272 54.000 0.020 0.000 0.837 177 D CB -0.227 40.546 40.800 -0.045 0.000 0.989 177 D HN 0.675 nan 8.370 nan 0.000 0.469 178 T N -0.143 114.298 114.554 -0.189 0.000 3.327 178 T HA 0.295 4.681 4.350 0.060 0.000 0.241 178 T C 0.801 175.471 174.700 -0.050 0.000 0.907 178 T CA -0.581 61.389 62.100 -0.216 0.000 0.931 178 T CB -0.930 67.739 68.868 -0.330 0.000 1.112 178 T HN -0.081 nan 8.240 nan 0.000 0.589 179 V N -1.325 118.615 119.914 0.044 0.000 3.319 179 V HA 0.456 4.612 4.120 0.060 0.000 0.303 179 V C 0.699 176.928 176.094 0.226 0.000 1.094 179 V CA -1.454 60.926 62.300 0.133 0.000 1.106 179 V CB 0.499 32.392 31.823 0.117 0.000 1.099 179 V HN 0.536 nan 8.190 nan 0.000 0.476 180 R N 1.607 122.302 120.500 0.325 0.000 2.216 180 R HA 0.468 4.844 4.340 0.060 0.000 0.332 180 R C -1.063 175.313 176.300 0.126 0.000 1.056 180 R CA -0.061 56.174 56.100 0.225 0.000 0.901 180 R CB 0.153 30.516 30.300 0.104 0.000 1.039 180 R HN 1.057 nan 8.270 nan 0.000 0.456 181 D N 3.401 123.889 120.400 0.146 0.000 2.694 181 D HA 0.159 4.835 4.640 0.060 0.000 0.260 181 D C -0.507 175.907 176.300 0.190 0.000 1.250 181 D CA -0.629 53.450 54.000 0.132 0.000 0.763 181 D CB 1.190 42.059 40.800 0.116 0.000 1.311 181 D HN 0.214 nan 8.370 nan 0.000 0.420 182 I N 1.435 122.138 120.570 0.221 0.000 2.892 182 I HA 0.131 4.338 4.170 0.060 0.000 0.287 182 I C 0.908 177.168 176.117 0.238 0.000 1.205 182 I CA 0.190 61.633 61.300 0.238 0.000 1.409 182 I CB -0.189 37.988 38.000 0.296 0.000 1.367 182 I HN 0.245 nan 8.210 nan 0.000 0.597 183 R N 3.186 123.850 120.500 0.273 0.000 2.589 183 R HA 0.566 4.942 4.340 0.060 0.000 0.293 183 R C 0.012 176.508 176.300 0.327 0.000 0.963 183 R CA -0.736 55.541 56.100 0.296 0.000 0.905 183 R CB 1.387 31.884 30.300 0.329 0.000 1.144 183 R HN 0.804 nan 8.270 nan 0.000 0.459 184 G N 0.858 109.871 108.800 0.357 0.000 2.476 184 G HA2 0.475 4.471 3.960 0.060 0.000 0.286 184 G HA3 0.475 4.471 3.960 0.060 0.000 0.286 184 G C -1.242 173.749 174.900 0.152 0.000 1.177 184 G CA -0.064 45.217 45.100 0.302 0.000 0.870 184 G HN 0.371 nan 8.290 nan 0.000 0.528 185 F N 1.329 121.187 119.950 -0.153 0.000 3.090 185 F HA 0.622 5.185 4.527 0.060 0.000 0.381 185 F C -0.274 175.233 175.800 -0.488 0.000 1.231 185 F CA -1.777 56.025 58.000 -0.331 0.000 1.177 185 F CB 0.906 39.837 39.000 -0.114 0.000 1.598 185 F HN 0.673 nan 8.300 nan 0.000 0.589 186 A N 3.214 125.755 122.820 -0.465 0.000 2.318 186 A HA 0.789 5.145 4.320 0.060 0.000 0.324 186 A C -0.609 176.530 177.584 -0.743 0.000 1.170 186 A CA -0.463 51.156 52.037 -0.696 0.000 0.810 186 A CB 0.853 19.096 19.000 -1.262 0.000 1.198 186 A HN 0.521 nan 8.150 nan 0.000 0.484 187 T N 2.366 116.654 114.554 -0.444 0.000 2.809 187 T HA 0.368 4.754 4.350 0.060 0.000 0.284 187 T C -0.302 174.206 174.700 -0.320 0.000 0.992 187 T CA -0.453 61.381 62.100 -0.443 0.000 0.957 187 T CB 0.959 69.499 68.868 -0.547 0.000 0.942 187 T HN 0.628 nan 8.240 nan 0.000 0.439 188 K N 3.729 124.034 120.400 -0.158 0.000 2.264 188 K HA 0.414 4.770 4.320 0.060 0.000 0.277 188 K C -1.250 175.021 176.600 -0.549 0.000 1.067 188 K CA -0.561 55.531 56.287 -0.325 0.000 0.900 188 K CB 0.239 32.492 32.500 -0.411 0.000 1.124 188 K HN 0.396 nan 8.250 nan 0.000 0.469 189 F N 4.287 123.952 119.950 -0.474 0.000 2.391 189 F HA 0.231 4.795 4.527 0.061 0.000 0.359 189 F C -0.404 175.197 175.800 -0.331 0.000 1.122 189 F CA -0.638 57.154 58.000 -0.347 0.000 1.120 189 F CB 0.697 39.405 39.000 -0.487 0.000 1.142 189 F HN 0.436 nan 8.300 nan 0.000 0.483 190 Y N 1.935 122.299 120.300 0.106 0.000 2.636 190 Y HA 0.221 4.807 4.550 0.059 0.000 0.341 190 Y C 1.019 176.976 175.900 0.095 0.000 1.169 190 Y CA -0.810 57.330 58.100 0.067 0.000 1.498 190 Y CB -0.155 38.334 38.460 0.049 0.000 1.362 190 Y HN 0.544 nan 8.280 nan 0.000 0.494 191 T N -2.396 112.253 114.554 0.158 0.000 2.881 191 T HA 0.208 4.594 4.350 0.060 0.000 0.278 191 T C 0.936 175.725 174.700 0.149 0.000 0.982 191 T CA -0.734 61.461 62.100 0.158 0.000 0.989 191 T CB 1.154 70.080 68.868 0.096 0.000 1.058 191 T HN 0.627 nan 8.240 nan 0.000 0.529 192 E N -0.137 120.154 120.200 0.152 0.000 2.482 192 E HA -0.008 4.378 4.350 0.060 0.000 0.196 192 E C 0.893 177.555 176.600 0.104 0.000 1.047 192 E CA 0.549 57.022 56.400 0.121 0.000 0.869 192 E CB 0.144 29.912 29.700 0.114 0.000 0.836 192 E HN 0.708 nan 8.360 nan 0.000 0.520 193 E N 0.112 120.375 120.200 0.105 0.000 2.789 193 E HA 0.260 4.646 4.350 0.060 0.000 0.208 193 E C -0.007 176.636 176.600 0.071 0.000 0.988 193 E CA -0.289 56.165 56.400 0.090 0.000 1.092 193 E CB 1.328 31.086 29.700 0.095 0.000 1.066 193 E HN 0.183 nan 8.360 nan 0.000 0.465 194 G N 1.160 109.997 108.800 0.061 0.000 2.406 194 G HA2 -0.113 3.883 3.960 0.060 0.000 0.680 194 G HA3 -0.113 3.883 3.960 0.060 0.000 0.680 194 G C -0.812 174.091 174.900 0.006 0.000 1.338 194 G CA -1.130 43.983 45.100 0.022 0.000 0.941 194 G HN 0.043 nan 8.290 nan 0.000 0.633 195 I N 0.883 121.421 120.570 -0.053 0.000 2.587 195 I HA 0.272 4.478 4.170 0.060 0.000 0.284 195 I C 0.156 176.277 176.117 0.007 0.000 1.134 195 I CA 0.192 61.434 61.300 -0.097 0.000 1.410 195 I CB 0.480 38.350 38.000 -0.216 0.000 1.392 195 I HN 0.445 nan 8.210 nan 0.000 0.545 196 F N 7.142 126.984 119.950 -0.180 0.000 2.426 196 F HA 0.432 4.996 4.527 0.061 0.000 0.348 196 F C -0.409 175.358 175.800 -0.055 0.000 1.124 196 F CA -1.190 56.706 58.000 -0.174 0.000 1.008 196 F CB 0.695 39.436 39.000 -0.431 0.000 1.139 196 F HN 0.345 nan 8.300 nan 0.000 0.452 197 D N 6.882 127.116 120.400 -0.276 0.000 2.280 197 D HA 0.246 4.922 4.640 0.060 0.000 0.236 197 D C -0.684 175.170 176.300 -0.744 0.000 1.082 197 D CA 0.014 53.790 54.000 -0.373 0.000 0.834 197 D CB 2.199 42.963 40.800 -0.060 0.000 1.100 197 D HN 0.638 nan 8.370 nan 0.000 0.486 198 L N 3.254 124.000 121.223 -0.794 0.000 2.264 198 L HA 0.303 4.679 4.340 0.060 0.000 0.287 198 L C -0.965 175.703 176.870 -0.336 0.000 1.039 198 L CA -0.633 53.823 54.840 -0.640 0.000 0.829 198 L CB 0.803 42.471 42.059 -0.652 0.000 1.211 198 L HN 0.050 nan 8.230 nan 0.000 0.427 199 V N 5.595 125.355 119.914 -0.256 0.000 2.240 199 V HA 0.472 4.628 4.120 0.060 0.000 0.265 199 V C 0.804 176.827 176.094 -0.118 0.000 1.073 199 V CA -0.343 61.821 62.300 -0.226 0.000 0.857 199 V CB 0.547 32.196 31.823 -0.289 0.000 1.114 199 V HN 0.833 nan 8.190 nan 0.000 0.469 200 G N 3.005 111.747 108.800 -0.098 0.000 2.552 200 G HA2 0.640 4.636 3.960 0.060 0.000 0.324 200 G HA3 0.640 4.636 3.960 0.060 0.000 0.324 200 G C -0.772 174.173 174.900 0.075 0.000 1.217 200 G CA -0.579 44.517 45.100 -0.005 0.000 0.989 200 G HN 0.481 nan 8.290 nan 0.000 0.490 201 N N -0.923 117.865 118.700 0.146 0.000 2.577 201 N HA 0.247 5.023 4.740 0.060 0.000 0.285 201 N C 0.418 176.115 175.510 0.311 0.000 1.309 201 N CA -0.801 52.390 53.050 0.236 0.000 0.798 201 N CB 1.431 40.048 38.487 0.217 0.000 1.463 201 N HN 0.541 nan 8.380 nan 0.000 0.518 202 N N -1.417 117.486 118.700 0.337 0.000 2.314 202 N HA -0.007 4.770 4.740 0.060 0.000 0.200 202 N C -0.442 175.337 175.510 0.448 0.000 1.135 202 N CA -0.118 53.187 53.050 0.425 0.000 0.835 202 N CB -0.167 38.543 38.487 0.372 0.000 0.989 202 N HN 0.551 nan 8.380 nan 0.000 0.478 203 T N -3.558 111.068 114.554 0.121 0.000 2.916 203 T HA 0.470 4.857 4.350 0.060 0.000 0.292 203 T C -2.640 171.426 174.700 -1.056 0.000 1.055 203 T CA -1.641 60.071 62.100 -0.648 0.000 1.009 203 T CB 2.911 71.258 68.868 -0.867 0.000 1.118 203 T HN -0.212 nan 8.240 nan 0.000 0.497 204 P HA 0.243 nan 4.420 nan 0.000 0.257 204 P C 0.226 177.024 177.300 -0.836 0.000 1.281 204 P CA -0.061 62.157 63.100 -1.469 0.000 0.826 204 P CB -0.128 30.643 31.700 -1.548 0.000 1.237 205 I N -4.543 115.522 120.570 -0.842 0.000 3.354 205 I HA 0.559 4.765 4.170 0.060 0.000 0.316 205 I C -1.579 174.285 176.117 -0.421 0.000 1.182 205 I CA -1.804 59.141 61.300 -0.592 0.000 0.942 205 I CB 1.547 39.145 38.000 -0.671 0.000 1.299 205 I HN -0.244 nan 8.210 nan 0.000 0.473 206 F N 0.123 119.792 119.950 -0.469 0.000 2.618 206 F HA 0.519 5.082 4.527 0.060 0.000 0.332 206 F C 0.417 175.967 175.800 -0.417 0.000 1.061 206 F CA -0.735 57.022 58.000 -0.406 0.000 0.974 206 F CB 1.914 40.806 39.000 -0.180 0.000 1.310 206 F HN 0.395 nan 8.300 nan 0.000 0.491 207 F N 2.231 121.439 119.950 -1.236 0.000 2.216 207 F HA -0.031 4.532 4.527 0.060 0.000 0.300 207 F C 0.715 176.252 175.800 -0.440 0.000 1.085 207 F CA 1.035 58.499 58.000 -0.893 0.000 1.326 207 F CB -0.276 37.798 39.000 -1.544 0.000 1.027 207 F HN 0.151 nan 8.300 nan 0.000 0.497 208 I N -3.558 117.016 120.570 0.007 0.000 3.042 208 I HA 0.356 4.563 4.170 0.060 0.000 0.310 208 I C 0.373 176.637 176.117 0.246 0.000 1.117 208 I CA -0.870 60.528 61.300 0.163 0.000 1.003 208 I CB 1.880 40.029 38.000 0.248 0.000 1.228 208 I HN -0.180 nan 8.210 nan 0.000 0.443 209 Q N 0.418 120.362 119.800 0.240 0.000 2.204 209 Q HA 0.116 4.492 4.340 0.060 0.000 0.198 209 Q C -0.234 175.942 176.000 0.293 0.000 0.946 209 Q CA 0.771 56.757 55.803 0.305 0.000 0.859 209 Q CB 0.356 29.350 28.738 0.426 0.000 0.946 209 Q HN 0.653 nan 8.270 nan 0.000 0.474 210 D N -1.085 119.460 120.400 0.241 0.000 2.505 210 D HA 0.306 4.982 4.640 0.060 0.000 0.249 210 D C 0.083 176.507 176.300 0.208 0.000 1.082 210 D CA -0.208 53.905 54.000 0.188 0.000 0.839 210 D CB 1.793 42.679 40.800 0.143 0.000 1.317 210 D HN 0.047 nan 8.370 nan 0.000 0.497 211 A N 3.503 126.416 122.820 0.155 0.000 2.032 211 A HA -0.266 4.090 4.320 0.060 0.000 0.221 211 A C 1.818 179.519 177.584 0.194 0.000 1.165 211 A CA 1.856 53.977 52.037 0.140 0.000 0.645 211 A CB -0.813 18.218 19.000 0.052 0.000 0.807 211 A HN 0.820 nan 8.150 nan 0.000 0.453 212 H N -0.002 119.124 119.070 0.094 0.000 2.422 212 H HA -0.033 4.560 4.556 0.061 0.000 0.298 212 H C 1.590 176.994 175.328 0.126 0.000 1.098 212 H CA 1.976 58.071 56.048 0.079 0.000 1.315 212 H CB 0.055 29.843 29.762 0.043 0.000 1.382 212 H HN 0.422 nan 8.280 nan 0.000 0.523 213 K N -0.710 119.800 120.400 0.182 0.000 2.404 213 K HA -0.033 4.323 4.320 0.060 0.000 0.194 213 K C 1.495 178.222 176.600 0.211 0.000 1.023 213 K CA 0.010 56.403 56.287 0.177 0.000 1.094 213 K CB 0.060 32.725 32.500 0.275 0.000 0.841 213 K HN 0.278 nan 8.250 nan 0.000 0.523 214 F N 3.084 123.083 119.950 0.083 0.000 2.091 214 F HA -0.169 4.394 4.527 0.059 0.000 0.299 214 F C -1.015 174.803 175.800 0.030 0.000 1.103 214 F CA 1.508 59.583 58.000 0.126 0.000 1.228 214 F CB -0.472 38.583 39.000 0.092 0.000 0.984 214 F HN 0.021 nan 8.300 nan 0.000 0.477 215 P HA -0.125 nan 4.420 nan 0.000 0.218 215 P C 1.010 178.000 177.300 -0.516 0.000 1.149 215 P CA 1.644 64.522 63.100 -0.369 0.000 0.817 215 P CB -0.060 31.425 31.700 -0.357 0.000 0.785 216 D N -1.170 119.062 120.400 -0.279 0.000 2.084 216 D HA -0.163 4.513 4.640 0.060 0.000 0.194 216 D C 1.777 177.786 176.300 -0.485 0.000 0.990 216 D CA 1.115 54.986 54.000 -0.215 0.000 0.826 216 D CB -0.824 40.021 40.800 0.075 0.000 0.971 216 D HN 0.162 nan 8.370 nan 0.000 0.453 217 F N 1.753 121.279 119.950 -0.706 0.000 2.102 217 F HA -0.197 4.367 4.527 0.060 0.000 0.298 217 F C 2.233 177.640 175.800 -0.656 0.000 1.105 217 F CA 1.045 58.409 58.000 -1.059 0.000 1.239 217 F CB -0.230 38.395 39.000 -0.626 0.000 0.991 217 F HN -0.252 nan 8.300 nan 0.000 0.474 218 V N 0.515 120.057 119.914 -0.620 0.000 2.343 218 V HA -0.337 3.819 4.120 0.060 0.000 0.247 218 V C 2.295 178.184 176.094 -0.341 0.000 1.051 218 V CA 2.440 64.402 62.300 -0.563 0.000 1.036 218 V CB -1.089 30.411 31.823 -0.538 0.000 0.654 218 V HN 0.479 nan 8.190 nan 0.000 0.451 219 H N -0.145 118.704 119.070 -0.369 0.000 2.353 219 H HA -0.183 4.409 4.556 0.060 0.000 0.298 219 H C 2.332 177.508 175.328 -0.253 0.000 1.103 219 H CA 1.129 57.033 56.048 -0.241 0.000 1.293 219 H CB -0.009 29.664 29.762 -0.149 0.000 1.372 219 H HN 0.495 nan 8.280 nan 0.000 0.501 220 A N 0.419 123.062 122.820 -0.295 0.000 1.902 220 A HA -0.119 4.238 4.320 0.060 0.000 0.217 220 A C 2.533 179.963 177.584 -0.257 0.000 1.181 220 A CA 1.472 53.328 52.037 -0.303 0.000 0.623 220 A CB -0.740 17.936 19.000 -0.540 0.000 0.818 220 A HN 0.303 nan 8.150 nan 0.000 0.443 221 V N -0.137 119.507 119.914 -0.450 0.000 2.649 221 V HA -0.010 4.147 4.120 0.060 0.000 0.248 221 V C 0.851 176.914 176.094 -0.052 0.000 1.054 221 V CA 0.804 62.917 62.300 -0.312 0.000 1.073 221 V CB -0.489 30.961 31.823 -0.622 0.000 0.699 221 V HN 0.336 nan 8.190 nan 0.000 0.463 222 K N 1.086 121.417 120.400 -0.114 0.000 2.286 222 K HA 0.162 4.519 4.320 0.060 0.000 0.256 222 K C -2.277 174.281 176.600 -0.070 0.000 0.999 222 K CA -1.463 54.774 56.287 -0.083 0.000 0.908 222 K CB -0.314 32.129 32.500 -0.095 0.000 0.981 222 K HN 0.192 nan 8.250 nan 0.000 0.500 223 P HA -0.037 nan 4.420 nan 0.000 0.265 223 P C -0.490 176.754 177.300 -0.093 0.000 1.187 223 P CA 0.452 63.421 63.100 -0.218 0.000 0.766 223 P CB 0.373 31.954 31.700 -0.198 0.000 0.820 224 E N 5.206 125.400 120.200 -0.011 0.000 2.383 224 E HA 0.017 4.403 4.350 0.060 0.000 0.264 224 E C -1.315 175.376 176.600 0.151 0.000 1.050 224 E CA -1.362 55.140 56.400 0.170 0.000 0.896 224 E CB 0.197 30.129 29.700 0.386 0.000 0.982 224 E HN 0.422 nan 8.360 nan 0.000 0.424 225 P HA -0.168 nan 4.420 nan 0.000 0.227 225 P C 0.942 178.324 177.300 0.137 0.000 1.161 225 P CA 1.198 64.346 63.100 0.080 0.000 0.788 225 P CB 0.087 31.808 31.700 0.034 0.000 0.822 226 H N -0.502 118.610 119.070 0.069 0.000 2.326 226 H HA -0.087 4.505 4.556 0.061 0.000 0.301 226 H C 1.428 176.859 175.328 0.172 0.000 1.081 226 H CA 1.476 57.554 56.048 0.050 0.000 1.334 226 H CB -1.398 28.325 29.762 -0.066 0.000 1.385 226 H HN 0.300 nan 8.280 nan 0.000 0.504 227 W N 0.064 121.000 121.300 -0.607 0.000 2.870 227 W HA 0.700 5.396 4.660 0.060 0.000 0.358 227 W C 0.453 176.802 176.519 -0.284 0.000 1.043 227 W CA -1.172 55.924 57.345 -0.414 0.000 1.692 227 W CB -0.765 28.415 29.460 -0.466 0.000 1.100 227 W HN 0.448 nan 8.180 nan 0.000 0.557 228 A N 1.403 124.191 122.820 -0.053 0.000 2.610 228 A HA -0.149 4.207 4.320 0.060 0.000 0.299 228 A C -0.372 176.976 177.584 -0.394 0.000 1.487 228 A CA 1.485 53.416 52.037 -0.176 0.000 0.743 228 A CB -2.378 16.547 19.000 -0.126 0.000 1.070 228 A HN 0.475 nan 8.150 nan 0.000 0.439 229 I N 0.557 120.759 120.570 -0.615 0.000 2.769 229 I HA 0.547 4.754 4.170 0.060 0.000 0.298 229 I C -2.495 173.316 176.117 -0.511 0.000 1.128 229 I CA -2.301 58.537 61.300 -0.770 0.000 1.031 229 I CB 3.051 40.076 38.000 -1.626 0.000 1.235 229 I HN 0.228 nan 8.210 nan 0.000 0.423 230 P HA 0.305 nan 4.420 nan 0.000 0.295 230 P C -1.603 175.528 177.300 -0.282 0.000 1.319 230 P CA -0.839 62.033 63.100 -0.381 0.000 0.940 230 P CB 1.917 33.464 31.700 -0.254 0.000 1.192 231 Q N 0.803 120.483 119.800 -0.199 0.000 2.288 231 Q HA 0.477 4.853 4.340 0.060 0.000 0.258 231 Q C 1.149 177.106 176.000 -0.072 0.000 0.957 231 Q CA 1.163 56.888 55.803 -0.130 0.000 0.919 231 Q CB -0.378 28.296 28.738 -0.108 0.000 1.185 231 Q HN 0.830 nan 8.270 nan 0.000 0.408 232 G N 3.313 112.081 108.800 -0.054 0.000 2.153 232 G HA2 -0.280 3.716 3.960 0.060 0.000 0.252 232 G HA3 -0.280 3.716 3.960 0.060 0.000 0.252 232 G C -0.391 174.519 174.900 0.017 0.000 0.994 232 G CA 0.436 45.531 45.100 -0.008 0.000 0.698 232 G HN 0.546 nan 8.290 nan 0.000 0.521 233 Q N -0.746 119.049 119.800 -0.008 0.000 2.305 233 Q HA 0.568 4.944 4.340 0.060 0.000 0.271 233 Q C 0.716 176.722 176.000 0.010 0.000 1.046 233 Q CA -0.117 55.706 55.803 0.034 0.000 0.798 233 Q CB 1.864 30.666 28.738 0.106 0.000 1.286 233 Q HN 0.432 nan 8.270 nan 0.000 0.435 234 S N -0.383 115.225 115.700 -0.153 0.000 2.575 234 S HA 0.197 4.703 4.470 0.060 0.000 0.215 234 S C 0.909 175.430 174.600 -0.132 0.000 0.966 234 S CA -0.033 57.843 58.200 -0.539 0.000 0.911 234 S CB 0.311 62.653 63.200 -1.431 0.000 0.780 234 S HN 0.598 nan 8.310 nan 0.000 0.514 235 A N 2.289 125.239 122.820 0.216 0.000 3.063 235 A HA 0.523 4.879 4.320 0.060 0.000 0.263 235 A C 0.124 177.951 177.584 0.405 0.000 1.736 235 A CA -0.630 51.626 52.037 0.363 0.000 1.408 235 A CB -1.182 17.981 19.000 0.271 0.000 1.108 235 A HN 0.887 nan 8.150 nan 0.000 0.621 236 H N -3.762 115.489 119.070 0.301 0.000 2.990 236 H HA 0.523 5.115 4.556 0.061 0.000 0.336 236 H C -0.214 175.309 175.328 0.323 0.000 1.306 236 H CA -0.789 55.410 56.048 0.251 0.000 1.118 236 H CB 0.341 30.209 29.762 0.178 0.000 1.856 236 H HN 0.062 nan 8.280 nan 0.000 0.538 237 D N 0.107 120.681 120.400 0.291 0.000 2.116 237 D HA -0.200 4.476 4.640 0.060 0.000 0.193 237 D C 2.091 178.451 176.300 0.100 0.000 0.998 237 D CA 3.079 57.186 54.000 0.178 0.000 0.836 237 D CB -0.301 40.579 40.800 0.132 0.000 0.951 237 D HN 0.775 nan 8.370 nan 0.000 0.449 238 T N -1.675 112.928 114.554 0.082 0.000 2.867 238 T HA -0.181 4.205 4.350 0.060 0.000 0.268 238 T C 1.883 176.519 174.700 -0.107 0.000 1.057 238 T CA 0.602 62.719 62.100 0.027 0.000 1.136 238 T CB -0.668 68.263 68.868 0.105 0.000 0.874 238 T HN 0.169 nan 8.240 nan 0.000 0.466 239 F N 0.863 120.491 119.950 -0.536 0.000 2.084 239 F HA 0.091 4.655 4.527 0.060 0.000 0.296 239 F C 1.852 177.362 175.800 -0.482 0.000 1.111 239 F CA 0.725 58.329 58.000 -0.660 0.000 1.224 239 F CB -0.573 37.830 39.000 -0.996 0.000 0.991 239 F HN 0.134 nan 8.300 nan 0.000 0.471 240 W N 0.667 121.930 121.300 -0.062 0.000 2.425 240 W HA -0.105 4.592 4.660 0.061 0.000 0.277 240 W C 2.255 178.710 176.519 -0.108 0.000 1.231 240 W CA 0.979 58.270 57.345 -0.089 0.000 1.248 240 W CB -0.622 28.862 29.460 0.040 0.000 1.117 240 W HN 0.089 nan 8.180 nan 0.000 0.568 241 D N -0.548 119.896 120.400 0.073 0.000 2.084 241 D HA -0.289 4.387 4.640 0.060 0.000 0.194 241 D C 1.881 178.182 176.300 0.002 0.000 0.990 241 D CA 1.489 55.515 54.000 0.044 0.000 0.826 241 D CB -0.580 40.253 40.800 0.055 0.000 0.971 241 D HN 0.192 nan 8.370 nan 0.000 0.453 242 Y N 0.429 120.622 120.300 -0.179 0.000 2.128 242 Y HA -0.218 4.368 4.550 0.061 0.000 0.284 242 Y C 2.295 178.062 175.900 -0.221 0.000 1.154 242 Y CA 1.605 59.586 58.100 -0.199 0.000 1.149 242 Y CB -0.438 37.855 38.460 -0.277 0.000 0.976 242 Y HN -0.113 nan 8.280 nan 0.000 0.505 243 V N 0.154 119.947 119.914 -0.201 0.000 2.287 243 V HA -0.362 3.794 4.120 0.060 0.000 0.248 243 V C 2.638 178.684 176.094 -0.080 0.000 1.053 243 V CA 2.297 64.476 62.300 -0.202 0.000 1.027 243 V CB -1.298 30.314 31.823 -0.351 0.000 0.646 243 V HN 0.676 nan 8.190 nan 0.000 0.447 244 S N -0.242 115.458 115.700 -0.001 0.000 2.419 244 S HA -0.124 4.382 4.470 0.060 0.000 0.235 244 S C 1.705 176.282 174.600 -0.039 0.000 1.019 244 S CA 1.616 59.837 58.200 0.035 0.000 0.982 244 S CB -0.496 62.752 63.200 0.079 0.000 0.789 244 S HN 0.568 nan 8.310 nan 0.000 0.490 245 L N -0.192 120.955 121.223 -0.126 0.000 2.585 245 L HA 0.332 4.708 4.340 0.060 0.000 0.226 245 L C 0.516 177.218 176.870 -0.281 0.000 1.113 245 L CA 0.105 54.841 54.840 -0.174 0.000 0.876 245 L CB 0.085 42.037 42.059 -0.178 0.000 1.072 245 L HN 0.263 nan 8.230 nan 0.000 0.468 246 Q N 0.081 119.679 119.800 -0.338 0.000 3.484 246 Q HA 0.217 4.593 4.340 0.060 0.000 0.255 246 Q C -1.968 173.822 176.000 -0.350 0.000 0.909 246 Q CA -1.312 54.244 55.803 -0.412 0.000 0.774 246 Q CB 1.384 29.744 28.738 -0.630 0.000 1.431 246 Q HN -0.000 nan 8.270 nan 0.000 0.423 247 P HA -0.224 nan 4.420 nan 0.000 0.223 247 P C 1.016 178.042 177.300 -0.457 0.000 1.144 247 P CA 1.138 64.016 63.100 -0.369 0.000 0.783 247 P CB 0.251 31.702 31.700 -0.416 0.000 0.771 248 E N 0.736 120.522 120.200 -0.689 0.000 2.267 248 E HA -0.181 4.205 4.350 0.060 0.000 0.197 248 E C 1.400 177.958 176.600 -0.071 0.000 0.998 248 E CA 1.853 58.080 56.400 -0.289 0.000 0.830 248 E CB -1.233 28.367 29.700 -0.166 0.000 0.751 248 E HN 0.295 nan 8.360 nan 0.000 0.491 249 T N -0.718 113.801 114.554 -0.059 0.000 3.055 249 T HA 0.037 4.423 4.350 0.060 0.000 0.265 249 T C 1.947 176.727 174.700 0.133 0.000 1.111 249 T CA 0.398 62.537 62.100 0.066 0.000 1.118 249 T CB -0.299 68.639 68.868 0.116 0.000 0.909 249 T HN 0.148 nan 8.240 nan 0.000 0.501 250 L N 0.039 121.343 121.223 0.134 0.000 2.131 250 L HA -0.042 4.334 4.340 0.060 0.000 0.210 250 L C 2.839 179.885 176.870 0.294 0.000 1.092 250 L CA 1.641 56.636 54.840 0.257 0.000 0.759 250 L CB -0.835 41.393 42.059 0.281 0.000 0.903 250 L HN 0.455 nan 8.230 nan 0.000 0.435 251 H N 0.202 119.324 119.070 0.087 0.000 2.293 251 H HA -0.209 4.384 4.556 0.061 0.000 0.300 251 H C 2.160 177.489 175.328 0.001 0.000 1.082 251 H CA 1.845 57.938 56.048 0.075 0.000 1.308 251 H CB 0.211 29.979 29.762 0.010 0.000 1.375 251 H HN 0.361 nan 8.280 nan 0.000 0.495 252 N N -0.075 118.436 118.700 -0.314 0.000 2.309 252 N HA -0.123 4.654 4.740 0.060 0.000 0.182 252 N C 1.958 177.274 175.510 -0.323 0.000 1.018 252 N CA 0.710 53.347 53.050 -0.688 0.000 0.876 252 N CB 0.283 37.896 38.487 -1.457 0.000 0.972 252 N HN 0.128 nan 8.380 nan 0.000 0.434 253 V N 1.796 121.755 119.914 0.075 0.000 2.332 253 V HA -0.271 3.886 4.120 0.060 0.000 0.248 253 V C 2.527 178.764 176.094 0.237 0.000 1.055 253 V CA 1.282 63.787 62.300 0.341 0.000 1.038 253 V CB -0.393 31.699 31.823 0.449 0.000 0.651 253 V HN 0.402 nan 8.190 nan 0.000 0.450 254 M N -1.548 118.230 119.600 0.296 0.000 2.082 254 M HA -0.235 4.281 4.480 0.060 0.000 0.258 254 M C 2.070 178.366 176.300 -0.005 0.000 1.069 254 M CA 1.995 57.464 55.300 0.282 0.000 1.102 254 M CB -1.295 31.495 32.600 0.316 0.000 1.336 254 M HN 0.480 nan 8.290 nan 0.000 0.404 255 W N 0.414 121.457 121.300 -0.430 0.000 2.355 255 W HA -0.064 4.632 4.660 0.060 0.000 0.309 255 W C 2.841 179.280 176.519 -0.134 0.000 1.206 255 W CA 1.793 58.853 57.345 -0.475 0.000 1.284 255 W CB -1.119 27.990 29.460 -0.585 0.000 1.145 255 W HN 0.295 nan 8.180 nan 0.000 0.502 256 A N -0.604 122.296 122.820 0.134 0.000 1.933 256 A HA -0.187 4.170 4.320 0.060 0.000 0.218 256 A C 1.945 179.578 177.584 0.081 0.000 1.175 256 A CA 1.740 53.863 52.037 0.143 0.000 0.628 256 A CB -0.598 18.531 19.000 0.215 0.000 0.814 256 A HN 0.104 nan 8.150 nan 0.000 0.444 257 M N 0.624 120.227 119.600 0.005 0.000 2.419 257 M HA 0.015 4.531 4.480 0.060 0.000 0.264 257 M C 1.488 177.818 176.300 0.050 0.000 1.082 257 M CA 0.806 56.042 55.300 -0.107 0.000 1.119 257 M CB -1.389 30.881 32.600 -0.550 0.000 1.398 257 M HN 0.543 nan 8.290 nan 0.000 0.453 258 S N 0.448 116.243 115.700 0.157 0.000 2.608 258 S HA 0.053 4.560 4.470 0.060 0.000 0.261 258 S C 0.759 175.489 174.600 0.217 0.000 1.314 258 S CA -0.394 57.946 58.200 0.233 0.000 0.992 258 S CB 0.970 64.363 63.200 0.322 0.000 0.935 258 S HN 0.200 nan 8.310 nan 0.000 0.564 259 D N 0.551 121.103 120.400 0.253 0.000 2.351 259 D HA -0.042 4.634 4.640 0.060 0.000 0.216 259 D C 1.934 178.384 176.300 0.250 0.000 0.968 259 D CA 0.511 54.681 54.000 0.283 0.000 0.899 259 D CB -0.181 40.860 40.800 0.401 0.000 0.907 259 D HN 0.417 nan 8.370 nan 0.000 0.514 260 R N 0.223 120.863 120.500 0.234 0.000 2.139 260 R HA -0.099 4.277 4.340 0.060 0.000 0.243 260 R C 2.088 178.547 176.300 0.265 0.000 1.145 260 R CA 1.197 57.459 56.100 0.271 0.000 0.976 260 R CB -0.947 29.576 30.300 0.371 0.000 0.866 260 R HN 0.215 nan 8.270 nan 0.000 0.449 261 G N 1.188 110.129 108.800 0.235 0.000 2.848 261 G HA2 0.020 4.016 3.960 0.060 0.000 0.208 261 G HA3 0.020 4.016 3.960 0.060 0.000 0.208 261 G C 1.000 176.041 174.900 0.236 0.000 1.152 261 G CA 0.036 45.267 45.100 0.219 0.000 0.789 261 G HN 0.432 nan 8.290 nan 0.000 0.531 262 I N -2.243 118.477 120.570 0.249 0.000 2.926 262 I HA 0.366 4.572 4.170 0.060 0.000 0.295 262 I C -2.864 173.408 176.117 0.258 0.000 1.463 262 I CA -2.623 58.830 61.300 0.254 0.000 0.892 262 I CB 1.800 39.953 38.000 0.255 0.000 1.874 262 I HN -0.262 nan 8.210 nan 0.000 0.620 263 P HA 0.102 nan 4.420 nan 0.000 0.272 263 P C 0.492 177.933 177.300 0.236 0.000 1.223 263 P CA -0.194 63.022 63.100 0.193 0.000 0.784 263 P CB 1.332 33.091 31.700 0.099 0.000 0.923 264 R N 1.651 122.263 120.500 0.186 0.000 2.115 264 R HA 0.033 4.409 4.340 0.060 0.000 0.226 264 R C 0.408 176.840 176.300 0.219 0.000 1.100 264 R CA 1.333 57.588 56.100 0.259 0.000 0.980 264 R CB -0.382 30.039 30.300 0.202 0.000 0.875 264 R HN 0.556 nan 8.270 nan 0.000 0.445 265 S N -2.667 112.950 115.700 -0.138 0.000 2.565 265 S HA 0.200 4.706 4.470 0.060 0.000 0.274 265 S C -0.342 173.917 174.600 -0.569 0.000 1.144 265 S CA -0.880 57.061 58.200 -0.431 0.000 0.849 265 S CB 0.082 63.176 63.200 -0.177 0.000 1.103 265 S HN 0.094 nan 8.310 nan 0.000 0.455 266 Y N 2.367 122.263 120.300 -0.674 0.000 2.333 266 Y HA 0.032 4.617 4.550 0.060 0.000 0.290 266 Y C 2.380 177.906 175.900 -0.623 0.000 1.144 266 Y CA 1.279 58.859 58.100 -0.866 0.000 1.228 266 Y CB -0.368 37.161 38.460 -1.551 0.000 0.985 266 Y HN 0.589 nan 8.280 nan 0.000 0.542 267 R N -0.573 119.774 120.500 -0.256 0.000 2.189 267 R HA -0.044 4.332 4.340 0.060 0.000 0.223 267 R C 1.086 177.324 176.300 -0.104 0.000 1.092 267 R CA 1.517 57.526 56.100 -0.152 0.000 0.989 267 R CB -0.441 29.771 30.300 -0.147 0.000 0.876 267 R HN 0.327 nan 8.270 nan 0.000 0.457 268 T N -1.555 112.956 114.554 -0.070 0.000 3.313 268 T HA 0.365 4.751 4.350 0.060 0.000 0.263 268 T C 0.175 174.903 174.700 0.047 0.000 0.983 268 T CA -0.689 61.402 62.100 -0.015 0.000 0.963 268 T CB -0.116 68.733 68.868 -0.031 0.000 1.141 268 T HN 0.077 nan 8.240 nan 0.000 0.526 269 M N -1.082 118.587 119.600 0.115 0.000 2.591 269 M HA 0.722 5.239 4.480 0.060 0.000 0.306 269 M C -1.065 175.408 176.300 0.289 0.000 1.190 269 M CA -0.892 54.523 55.300 0.192 0.000 0.889 269 M CB 2.111 34.827 32.600 0.194 0.000 1.728 269 M HN -0.130 nan 8.290 nan 0.000 0.458 270 E N 0.571 120.937 120.200 0.276 0.000 2.371 270 E HA 0.612 4.998 4.350 0.060 0.000 0.257 270 E C -0.183 176.480 176.600 0.105 0.000 1.134 270 E CA -0.423 56.073 56.400 0.159 0.000 0.919 270 E CB 1.402 31.130 29.700 0.046 0.000 1.025 270 E HN 0.853 nan 8.360 nan 0.000 0.438 271 G N 0.824 109.514 108.800 -0.183 0.000 2.519 271 G HA2 0.637 4.633 3.960 0.060 0.000 0.307 271 G HA3 0.637 4.633 3.960 0.060 0.000 0.307 271 G C -1.474 172.971 174.900 -0.758 0.000 1.266 271 G CA -0.495 44.465 45.100 -0.233 0.000 0.970 271 G HN 0.291 nan 8.290 nan 0.000 0.481 272 F N -0.441 119.457 119.950 -0.087 0.000 2.608 272 F HA 0.480 5.043 4.527 0.060 0.000 0.309 272 F C 1.050 176.771 175.800 -0.131 0.000 1.103 272 F CA -0.543 57.326 58.000 -0.218 0.000 0.954 272 F CB 2.479 41.299 39.000 -0.299 0.000 1.267 272 F HN 0.616 nan 8.300 nan 0.000 0.444 273 G N 0.788 109.661 108.800 0.121 0.000 2.650 273 G HA2 0.257 4.253 3.960 0.060 0.000 0.214 273 G HA3 0.257 4.253 3.960 0.060 0.000 0.214 273 G C 1.277 176.252 174.900 0.126 0.000 1.136 273 G CA 0.755 45.985 45.100 0.217 0.000 0.789 273 G HN 1.289 nan 8.290 nan 0.000 0.536 274 A N -0.150 122.652 122.820 -0.029 0.000 1.468 274 A HA -0.301 4.055 4.320 0.060 0.000 0.224 274 A C 1.026 178.449 177.584 -0.268 0.000 0.358 274 A CA 1.559 53.441 52.037 -0.259 0.000 1.097 274 A CB -2.002 16.738 19.000 -0.433 0.000 1.465 274 A HN 0.531 nan 8.150 nan 0.000 0.719 275 H N 0.939 120.025 119.070 0.027 0.000 2.615 275 H HA 0.382 4.974 4.556 0.060 0.000 0.363 275 H C 0.305 175.576 175.328 -0.095 0.000 1.148 275 H CA 0.673 56.651 56.048 -0.118 0.000 1.401 275 H CB 0.103 29.648 29.762 -0.362 0.000 1.461 275 H HN 0.500 nan 8.280 nan 0.000 0.588 276 T N 4.112 118.643 114.554 -0.038 0.000 2.817 276 T HA 0.147 4.533 4.350 0.060 0.000 0.295 276 T C 0.323 174.954 174.700 -0.114 0.000 0.958 276 T CA 0.283 62.348 62.100 -0.059 0.000 1.157 276 T CB -0.342 68.451 68.868 -0.125 0.000 0.898 276 T HN 0.251 nan 8.240 nan 0.000 0.536 277 F N 1.379 121.260 119.950 -0.114 0.000 2.629 277 F HA 0.661 5.224 4.527 0.060 0.000 0.386 277 F C 1.081 176.821 175.800 -0.099 0.000 1.135 277 F CA -1.371 56.590 58.000 -0.064 0.000 1.116 277 F CB 1.304 40.233 39.000 -0.120 0.000 1.426 277 F HN 0.189 nan 8.300 nan 0.000 0.501 278 R N 0.462 121.020 120.500 0.096 0.000 2.740 278 R HA 0.616 4.992 4.340 0.060 0.000 0.282 278 R C -1.600 174.588 176.300 -0.188 0.000 0.969 278 R CA -0.854 55.169 56.100 -0.129 0.000 0.918 278 R CB 1.941 32.101 30.300 -0.233 0.000 1.175 278 R HN 0.415 nan 8.270 nan 0.000 0.464 279 L N 3.570 124.636 121.223 -0.261 0.000 2.307 279 L HA 0.514 4.890 4.340 0.060 0.000 0.282 279 L C -0.499 176.215 176.870 -0.259 0.000 1.051 279 L CA -0.878 53.818 54.840 -0.240 0.000 0.804 279 L CB 1.233 43.157 42.059 -0.224 0.000 1.197 279 L HN 0.375 nan 8.230 nan 0.000 0.431 280 I N 2.916 123.355 120.570 -0.217 0.000 2.439 280 I HA 0.251 4.457 4.170 0.060 0.000 0.285 280 I C -0.174 175.853 176.117 -0.149 0.000 1.021 280 I CA -0.780 60.391 61.300 -0.214 0.000 1.091 280 I CB 1.290 39.169 38.000 -0.202 0.000 1.242 280 I HN 0.615 nan 8.210 nan 0.000 0.439 281 N N 4.999 123.622 118.700 -0.127 0.000 2.405 281 N HA 0.368 5.144 4.740 0.060 0.000 0.269 281 N C 0.881 176.348 175.510 -0.071 0.000 1.249 281 N CA -0.203 52.793 53.050 -0.089 0.000 0.974 281 N CB 0.687 39.130 38.487 -0.073 0.000 1.204 281 N HN 0.515 nan 8.380 nan 0.000 0.565 282 A N -0.430 122.358 122.820 -0.053 0.000 1.972 282 A HA -0.117 4.239 4.320 0.060 0.000 0.219 282 A C 1.777 179.340 177.584 -0.035 0.000 1.169 282 A CA 1.418 53.430 52.037 -0.042 0.000 0.635 282 A CB -0.900 18.081 19.000 -0.031 0.000 0.810 282 A HN 0.807 nan 8.150 nan 0.000 0.446 283 E N -1.439 118.742 120.200 -0.033 0.000 2.478 283 E HA 0.208 4.594 4.350 0.060 0.000 0.198 283 E C 1.174 177.763 176.600 -0.018 0.000 1.046 283 E CA 0.831 57.217 56.400 -0.024 0.000 0.870 283 E CB -0.159 29.527 29.700 -0.023 0.000 0.818 283 E HN 0.753 nan 8.360 nan 0.000 0.527 284 G N 1.004 109.788 108.800 -0.026 0.000 2.141 284 G HA2 -0.335 3.662 3.960 0.060 0.000 0.231 284 G HA3 -0.335 3.662 3.960 0.060 0.000 0.231 284 G C 0.169 175.075 174.900 0.011 0.000 0.984 284 G CA 0.244 45.346 45.100 0.004 0.000 0.660 284 G HN 0.255 nan 8.290 nan 0.000 0.525 285 K N 0.727 121.094 120.400 -0.055 0.000 2.276 285 K HA 0.680 5.036 4.320 0.060 0.000 0.283 285 K C 0.576 177.029 176.600 -0.246 0.000 1.044 285 K CA 0.184 56.412 56.287 -0.099 0.000 0.944 285 K CB 0.631 33.080 32.500 -0.086 0.000 1.012 285 K HN 0.572 nan 8.250 nan 0.000 0.472 286 A N 3.327 125.893 122.820 -0.422 0.000 2.301 286 A HA 0.441 4.797 4.320 0.060 0.000 0.312 286 A C -0.776 176.486 177.584 -0.535 0.000 1.182 286 A CA -0.500 51.128 52.037 -0.682 0.000 0.826 286 A CB 1.134 19.257 19.000 -1.462 0.000 1.134 286 A HN 0.719 nan 8.150 nan 0.000 0.501 287 T N 2.290 116.567 114.554 -0.462 0.000 2.861 287 T HA 0.542 4.928 4.350 0.060 0.000 0.287 287 T C -0.607 173.872 174.700 -0.368 0.000 1.003 287 T CA -0.106 61.776 62.100 -0.363 0.000 0.977 287 T CB 0.502 69.254 68.868 -0.193 0.000 0.996 287 T HN 0.343 nan 8.240 nan 0.000 0.448 288 F N 1.943 121.804 119.950 -0.150 0.000 2.459 288 F HA 0.529 5.092 4.527 0.060 0.000 0.346 288 F C 0.567 176.257 175.800 -0.184 0.000 1.128 288 F CA -0.412 57.497 58.000 -0.152 0.000 1.268 288 F CB 0.707 39.641 39.000 -0.110 0.000 1.161 288 F HN 0.193 nan 8.300 nan 0.000 0.583 289 V N 4.531 124.418 119.914 -0.045 0.000 2.777 289 V HA 0.538 4.694 4.120 0.060 0.000 0.306 289 V C -1.023 174.847 176.094 -0.373 0.000 1.112 289 V CA -0.732 61.387 62.300 -0.302 0.000 0.917 289 V CB 1.903 33.342 31.823 -0.641 0.000 1.018 289 V HN 0.761 nan 8.190 nan 0.000 0.426 290 R N 5.129 125.478 120.500 -0.252 0.000 2.445 290 R HA 0.558 4.934 4.340 0.060 0.000 0.308 290 R C -1.453 174.788 176.300 -0.098 0.000 0.961 290 R CA -0.499 55.477 56.100 -0.206 0.000 0.862 290 R CB 1.850 32.154 30.300 0.007 0.000 1.144 290 R HN 0.587 nan 8.270 nan 0.000 0.447 291 F N 2.402 122.396 119.950 0.074 0.000 2.412 291 F HA 0.299 4.862 4.527 0.061 0.000 0.348 291 F C 1.033 176.788 175.800 -0.075 0.000 1.102 291 F CA 0.057 58.062 58.000 0.009 0.000 1.196 291 F CB 0.661 39.553 39.000 -0.179 0.000 1.144 291 F HN 0.211 nan 8.300 nan 0.000 0.541 292 H N 1.087 120.170 119.070 0.022 0.000 2.768 292 H HA 0.245 4.838 4.556 0.061 0.000 0.371 292 H C -1.508 173.616 175.328 -0.340 0.000 1.151 292 H CA -0.983 54.979 56.048 -0.144 0.000 1.165 292 H CB 1.898 31.665 29.762 0.008 0.000 1.722 292 H HN 0.668 nan 8.280 nan 0.000 0.543 293 W N 2.240 123.429 121.300 -0.186 0.000 2.532 293 W HA 0.326 5.022 4.660 0.061 0.000 0.321 293 W C -0.081 176.467 176.519 0.049 0.000 1.037 293 W CA -0.781 56.514 57.345 -0.085 0.000 1.220 293 W CB 1.772 31.014 29.460 -0.363 0.000 1.361 293 W HN 0.297 nan 8.180 nan 0.000 0.468 294 K N 5.503 126.173 120.400 0.450 0.000 2.213 294 K HA 0.397 4.753 4.320 0.060 0.000 0.270 294 K C -2.422 174.398 176.600 0.366 0.000 1.002 294 K CA -1.912 54.576 56.287 0.335 0.000 0.868 294 K CB 1.370 34.020 32.500 0.251 0.000 1.093 294 K HN 0.027 nan 8.250 nan 0.000 0.454 295 P HA 0.051 nan 4.420 nan 0.000 0.276 295 P C 0.376 177.675 177.300 -0.002 0.000 1.253 295 P CA -0.116 63.026 63.100 0.070 0.000 0.766 295 P CB 0.735 32.491 31.700 0.093 0.000 0.845 296 L N 2.637 123.809 121.223 -0.085 0.000 2.376 296 L HA -0.075 4.301 4.340 0.060 0.000 0.219 296 L C 2.141 178.986 176.870 -0.041 0.000 1.133 296 L CA 1.202 56.025 54.840 -0.027 0.000 0.816 296 L CB -0.707 41.347 42.059 -0.008 0.000 0.933 296 L HN 0.342 nan 8.230 nan 0.000 0.449 297 A N 0.136 122.901 122.820 -0.091 0.000 2.238 297 A HA 0.384 4.740 4.320 0.060 0.000 0.208 297 A C 1.337 178.911 177.584 -0.017 0.000 1.177 297 A CA 0.678 52.681 52.037 -0.057 0.000 0.804 297 A CB -0.507 18.441 19.000 -0.088 0.000 0.823 297 A HN 0.473 nan 8.150 nan 0.000 0.482 298 G N -0.592 108.211 108.800 0.004 0.000 2.828 298 G HA2 -0.181 3.815 3.960 0.060 0.000 0.463 298 G HA3 -0.181 3.815 3.960 0.060 0.000 0.463 298 G C -0.519 174.402 174.900 0.035 0.000 1.394 298 G CA -0.239 44.884 45.100 0.039 0.000 0.862 298 G HN 0.510 nan 8.290 nan 0.000 0.540 299 K N 0.140 120.565 120.400 0.041 0.000 2.185 299 K HA 0.722 5.078 4.320 0.060 0.000 0.269 299 K C 0.155 176.730 176.600 -0.042 0.000 0.987 299 K CA 0.175 56.469 56.287 0.011 0.000 0.865 299 K CB 1.801 34.298 32.500 -0.006 0.000 1.090 299 K HN 1.456 nan 8.250 nan 0.000 0.450 300 A N 1.666 124.451 122.820 -0.058 0.000 2.540 300 A HA 0.573 4.930 4.320 0.060 0.000 0.297 300 A C -1.193 176.415 177.584 0.041 0.000 1.056 300 A CA -0.669 51.290 52.037 -0.131 0.000 0.700 300 A CB 1.725 20.488 19.000 -0.395 0.000 1.280 300 A HN 0.500 nan 8.150 nan 0.000 0.398 301 S N 0.722 116.597 115.700 0.293 0.000 2.599 301 S HA 0.734 5.240 4.470 0.060 0.000 0.287 301 S C 0.004 174.915 174.600 0.519 0.000 1.105 301 S CA -0.618 57.813 58.200 0.384 0.000 0.899 301 S CB 1.171 64.597 63.200 0.377 0.000 1.100 301 S HN 0.652 nan 8.310 nan 0.000 0.482 302 L N 1.522 122.944 121.223 0.331 0.000 2.470 302 L HA 0.431 4.807 4.340 0.060 0.000 0.243 302 L C 0.167 177.161 176.870 0.207 0.000 1.227 302 L CA -0.650 54.308 54.840 0.197 0.000 0.824 302 L CB 0.035 42.114 42.059 0.034 0.000 1.175 302 L HN 0.472 nan 8.230 nan 0.000 0.503 303 V N -2.874 117.063 119.914 0.038 0.000 2.732 303 V HA 0.172 4.328 4.120 0.060 0.000 0.310 303 V C 0.697 176.733 176.094 -0.097 0.000 1.053 303 V CA -0.813 61.481 62.300 -0.009 0.000 0.957 303 V CB 1.600 33.406 31.823 -0.028 0.000 1.018 303 V HN 0.948 nan 8.190 nan 0.000 0.452 304 W N 2.139 123.308 121.300 -0.217 0.000 2.318 304 W HA -0.235 4.461 4.660 0.060 0.000 0.313 304 W C 1.757 178.120 176.519 -0.260 0.000 1.221 304 W CA 2.602 59.806 57.345 -0.234 0.000 1.266 304 W CB -0.110 29.189 29.460 -0.269 0.000 1.150 304 W HN 1.004 nan 8.180 nan 0.000 0.496 305 D N 0.178 120.291 120.400 -0.478 0.000 2.149 305 D HA -0.283 4.393 4.640 0.060 0.000 0.198 305 D C 2.138 178.088 176.300 -0.582 0.000 0.990 305 D CA 2.117 55.819 54.000 -0.497 0.000 0.839 305 D CB -0.466 40.294 40.800 -0.067 0.000 0.948 305 D HN 0.370 nan 8.370 nan 0.000 0.460 306 E N -0.458 119.266 120.200 -0.793 0.000 2.047 306 E HA -0.197 4.189 4.350 0.060 0.000 0.191 306 E C 2.039 178.277 176.600 -0.603 0.000 0.987 306 E CA 1.023 56.870 56.400 -0.922 0.000 0.799 306 E CB -0.220 28.857 29.700 -1.037 0.000 0.752 306 E HN 0.314 nan 8.360 nan 0.000 0.449 307 A N 1.143 123.635 122.820 -0.546 0.000 1.883 307 A HA -0.275 4.081 4.320 0.060 0.000 0.217 307 A C 2.178 179.414 177.584 -0.581 0.000 1.186 307 A CA 1.897 53.661 52.037 -0.455 0.000 0.624 307 A CB -0.738 18.099 19.000 -0.270 0.000 0.822 307 A HN 0.440 nan 8.150 nan 0.000 0.444 308 Q N -0.620 118.620 119.800 -0.934 0.000 2.046 308 Q HA -0.197 4.180 4.340 0.060 0.000 0.200 308 Q C 2.164 177.885 176.000 -0.465 0.000 0.975 308 Q CA 1.892 57.176 55.803 -0.866 0.000 0.836 308 Q CB -0.145 27.824 28.738 -1.282 0.000 0.896 308 Q HN 0.646 nan 8.270 nan 0.000 0.428 309 K N -0.055 120.093 120.400 -0.419 0.000 2.097 309 K HA -0.170 4.186 4.320 0.060 0.000 0.206 309 K C 2.028 178.484 176.600 -0.240 0.000 1.049 309 K CA 0.987 57.120 56.287 -0.257 0.000 0.933 309 K CB -0.124 32.260 32.500 -0.193 0.000 0.717 309 K HN 0.157 nan 8.250 nan 0.000 0.442 310 L N 1.084 122.118 121.223 -0.314 0.000 2.141 310 L HA -0.143 4.234 4.340 0.060 0.000 0.209 310 L C 2.150 178.885 176.870 -0.225 0.000 1.094 310 L CA 2.190 56.846 54.840 -0.307 0.000 0.763 310 L CB -0.955 40.835 42.059 -0.449 0.000 0.908 310 L HN 0.377 nan 8.230 nan 0.000 0.437 311 T N -4.139 110.284 114.554 -0.218 0.000 2.849 311 T HA -0.101 4.285 4.350 0.060 0.000 0.270 311 T C 1.856 176.494 174.700 -0.103 0.000 1.066 311 T CA 1.103 63.118 62.100 -0.142 0.000 1.130 311 T CB -1.056 67.739 68.868 -0.122 0.000 0.864 311 T HN 0.392 nan 8.240 nan 0.000 0.481 312 G N 1.197 109.929 108.800 -0.113 0.000 2.437 312 G HA2 -0.005 3.991 3.960 0.060 0.000 0.212 312 G HA3 -0.005 3.991 3.960 0.060 0.000 0.212 312 G C 1.908 176.767 174.900 -0.068 0.000 1.174 312 G CA -0.212 44.840 45.100 -0.081 0.000 0.811 312 G HN 0.323 nan 8.290 nan 0.000 0.537 313 R N 0.367 120.818 120.500 -0.082 0.000 2.092 313 R HA 0.020 4.396 4.340 0.060 0.000 0.231 313 R C -0.087 176.191 176.300 -0.037 0.000 1.119 313 R CA 0.958 57.023 56.100 -0.058 0.000 0.970 313 R CB -0.263 29.996 30.300 -0.070 0.000 0.864 313 R HN 0.360 nan 8.270 nan 0.000 0.440 314 D N -0.498 119.875 120.400 -0.044 0.000 2.411 314 D HA 0.143 4.819 4.640 0.060 0.000 0.239 314 D C -2.115 174.191 176.300 0.010 0.000 1.307 314 D CA -1.822 52.185 54.000 0.011 0.000 0.930 314 D CB 1.261 42.118 40.800 0.095 0.000 1.395 314 D HN -0.151 nan 8.370 nan 0.000 0.536 315 P HA -0.012 nan 4.420 nan 0.000 0.228 315 P C 0.079 177.385 177.300 0.009 0.000 1.151 315 P CA 0.683 63.772 63.100 -0.019 0.000 0.770 315 P CB 0.452 32.138 31.700 -0.024 0.000 0.786 316 D N -1.504 118.913 120.400 0.028 0.000 2.427 316 D HA 0.071 4.747 4.640 0.060 0.000 0.224 316 D C 1.243 177.579 176.300 0.060 0.000 1.157 316 D CA -0.428 53.594 54.000 0.036 0.000 0.828 316 D CB -0.568 40.232 40.800 -0.001 0.000 0.974 316 D HN 0.126 nan 8.370 nan 0.000 0.498 317 F N 1.339 121.236 119.950 -0.089 0.000 2.091 317 F HA -0.268 4.295 4.527 0.060 0.000 0.299 317 F C 2.079 177.861 175.800 -0.029 0.000 1.103 317 F CA 1.911 59.857 58.000 -0.090 0.000 1.228 317 F CB 0.055 38.949 39.000 -0.176 0.000 0.984 317 F HN 0.125 nan 8.300 nan 0.000 0.477 318 H N -1.245 117.742 119.070 -0.139 0.000 2.363 318 H HA -0.085 4.507 4.556 0.060 0.000 0.301 318 H C 2.389 177.602 175.328 -0.193 0.000 1.074 318 H CA 0.873 56.689 56.048 -0.387 0.000 1.354 318 H CB -0.119 29.236 29.762 -0.678 0.000 1.397 318 H HN 0.186 nan 8.280 nan 0.000 0.516 319 R N 1.387 121.976 120.500 0.148 0.000 2.073 319 R HA -0.139 4.237 4.340 0.060 0.000 0.234 319 R C 2.426 178.825 176.300 0.164 0.000 1.134 319 R CA 1.329 57.572 56.100 0.239 0.000 0.952 319 R CB -0.073 30.366 30.300 0.230 0.000 0.850 319 R HN 0.189 nan 8.270 nan 0.000 0.433 320 R N 0.321 120.840 120.500 0.031 0.000 2.083 320 R HA -0.172 4.204 4.340 0.060 0.000 0.237 320 R C 2.191 178.483 176.300 -0.013 0.000 1.137 320 R CA 1.863 57.960 56.100 -0.006 0.000 0.951 320 R CB -0.226 30.030 30.300 -0.073 0.000 0.851 320 R HN 0.287 nan 8.270 nan 0.000 0.434 321 E N 0.561 120.649 120.200 -0.186 0.000 2.072 321 E HA -0.181 4.206 4.350 0.060 0.000 0.191 321 E C 2.018 178.585 176.600 -0.056 0.000 0.985 321 E CA 0.931 57.188 56.400 -0.238 0.000 0.801 321 E CB -0.112 29.268 29.700 -0.533 0.000 0.750 321 E HN 0.252 nan 8.360 nan 0.000 0.452 322 L N 1.017 122.248 121.223 0.014 0.000 2.012 322 L HA -0.165 4.211 4.340 0.060 0.000 0.210 322 L C 2.222 179.198 176.870 0.177 0.000 1.073 322 L CA 1.879 56.783 54.840 0.107 0.000 0.748 322 L CB -0.962 41.226 42.059 0.215 0.000 0.891 322 L HN 0.325 nan 8.230 nan 0.000 0.431 323 W N 0.805 122.138 121.300 0.054 0.000 2.381 323 W HA -0.175 4.521 4.660 0.061 0.000 0.301 323 W C 2.194 178.743 176.519 0.050 0.000 1.205 323 W CA 1.951 59.342 57.345 0.077 0.000 1.285 323 W CB -0.100 29.411 29.460 0.085 0.000 1.133 323 W HN 0.354 nan 8.180 nan 0.000 0.521 324 E N 0.082 120.459 120.200 0.294 0.000 2.150 324 E HA -0.131 4.256 4.350 0.060 0.000 0.193 324 E C 2.376 179.007 176.600 0.051 0.000 0.985 324 E CA 1.094 57.586 56.400 0.153 0.000 0.814 324 E CB -0.334 29.408 29.700 0.070 0.000 0.752 324 E HN 0.172 nan 8.360 nan 0.000 0.466 325 A N 1.349 124.195 122.820 0.044 0.000 1.877 325 A HA -0.181 4.175 4.320 0.060 0.000 0.216 325 A C 2.165 179.767 177.584 0.029 0.000 1.186 325 A CA 1.108 53.161 52.037 0.027 0.000 0.620 325 A CB -0.559 18.458 19.000 0.027 0.000 0.822 325 A HN 0.138 nan 8.150 nan 0.000 0.443 326 I N -0.549 120.064 120.570 0.071 0.000 2.315 326 I HA -0.224 3.983 4.170 0.060 0.000 0.248 326 I C 2.432 178.619 176.117 0.116 0.000 1.117 326 I CA 1.369 62.767 61.300 0.163 0.000 1.404 326 I CB -0.403 37.628 38.000 0.051 0.000 1.071 326 I HN 0.431 nan 8.210 nan 0.000 0.419 327 E N 0.857 121.074 120.200 0.027 0.000 2.150 327 E HA -0.151 4.235 4.350 0.060 0.000 0.193 327 E C 2.165 178.778 176.600 0.022 0.000 0.985 327 E CA 1.122 57.549 56.400 0.046 0.000 0.814 327 E CB -0.058 29.701 29.700 0.098 0.000 0.752 327 E HN 0.485 nan 8.360 nan 0.000 0.466 328 A N 0.194 123.000 122.820 -0.023 0.000 2.169 328 A HA 0.182 4.538 4.320 0.060 0.000 0.212 328 A C 1.812 179.314 177.584 -0.137 0.000 1.153 328 A CA 0.954 52.954 52.037 -0.061 0.000 0.756 328 A CB -0.226 18.729 19.000 -0.075 0.000 0.813 328 A HN 0.337 nan 8.150 nan 0.000 0.471 329 G N -0.319 108.307 108.800 -0.291 0.000 2.159 329 G HA2 -0.220 3.777 3.960 0.060 0.000 0.256 329 G HA3 -0.220 3.777 3.960 0.060 0.000 0.256 329 G C -0.194 174.179 174.900 -0.878 0.000 0.977 329 G CA 0.287 44.866 45.100 -0.869 0.000 0.652 329 G HN 0.483 nan 8.290 nan 0.000 0.531 330 D N 0.971 121.135 120.400 -0.392 0.000 2.801 330 D HA 0.267 4.944 4.640 0.060 0.000 0.232 330 D C 0.835 177.049 176.300 -0.143 0.000 1.128 330 D CA -0.095 53.771 54.000 -0.223 0.000 1.003 330 D CB -0.713 40.063 40.800 -0.041 0.000 1.110 330 D HN 0.433 nan 8.370 nan 0.000 0.477 331 F N 1.254 121.211 119.950 0.011 0.000 2.608 331 F HA 0.086 4.649 4.527 0.060 0.000 0.380 331 F C -1.388 174.393 175.800 -0.032 0.000 1.083 331 F CA -1.846 56.155 58.000 0.000 0.000 1.266 331 F CB -0.095 38.916 39.000 0.019 0.000 1.076 331 F HN -0.082 nan 8.300 nan 0.000 0.574 332 P HA 0.048 nan 4.420 nan 0.000 0.267 332 P C -1.044 176.235 177.300 -0.035 0.000 1.209 332 P CA 0.252 63.360 63.100 0.013 0.000 0.763 332 P CB 0.507 32.303 31.700 0.161 0.000 0.816 333 E N 2.437 122.472 120.200 -0.275 0.000 2.222 333 E HA 0.462 4.848 4.350 0.060 0.000 0.267 333 E C -1.063 175.280 176.600 -0.429 0.000 0.884 333 E CA -0.568 55.729 56.400 -0.172 0.000 0.764 333 E CB 1.538 31.212 29.700 -0.042 0.000 1.169 333 E HN 0.392 nan 8.360 nan 0.000 0.413 334 Y N 0.273 120.646 120.300 0.123 0.000 2.492 334 Y HA 0.219 4.805 4.550 0.060 0.000 0.346 334 Y C -0.288 175.842 175.900 0.384 0.000 0.997 334 Y CA -0.966 57.279 58.100 0.241 0.000 1.025 334 Y CB 2.047 40.624 38.460 0.194 0.000 1.263 334 Y HN 0.466 nan 8.280 nan 0.000 0.454 335 E N 2.958 123.489 120.200 0.551 0.000 2.146 335 E HA 0.360 4.746 4.350 0.060 0.000 0.282 335 E C -1.358 175.554 176.600 0.521 0.000 0.989 335 E CA -0.953 55.738 56.400 0.484 0.000 0.799 335 E CB 0.960 30.876 29.700 0.360 0.000 1.088 335 E HN 0.599 nan 8.360 nan 0.000 0.397 336 L N 4.483 125.962 121.223 0.427 0.000 2.455 336 L HA 0.408 4.785 4.340 0.060 0.000 0.272 336 L C 0.005 176.828 176.870 -0.079 0.000 1.174 336 L CA 0.793 55.577 54.840 -0.093 0.000 0.869 336 L CB 0.851 42.761 42.059 -0.250 0.000 1.130 336 L HN 0.589 nan 8.230 nan 0.000 0.474 337 G N 4.494 113.256 108.800 -0.064 0.000 2.563 337 G HA2 0.574 4.570 3.960 0.060 0.000 0.302 337 G HA3 0.574 4.570 3.960 0.060 0.000 0.302 337 G C -1.574 173.479 174.900 0.254 0.000 1.301 337 G CA -0.544 44.562 45.100 0.010 0.000 0.965 337 G HN 0.471 nan 8.290 nan 0.000 0.480 338 F N 0.111 120.088 119.950 0.045 0.000 2.507 338 F HA 0.389 4.952 4.527 0.060 0.000 0.325 338 F C 0.368 176.172 175.800 0.007 0.000 1.116 338 F CA -0.952 57.080 58.000 0.054 0.000 0.930 338 F CB 2.589 41.611 39.000 0.035 0.000 1.146 338 F HN 0.140 nan 8.300 nan 0.000 0.447 339 Q N 4.208 124.131 119.800 0.205 0.000 2.278 339 Q HA 0.528 4.904 4.340 0.060 0.000 0.257 339 Q C -1.128 174.921 176.000 0.082 0.000 0.928 339 Q CA -0.472 55.397 55.803 0.109 0.000 0.932 339 Q CB 2.140 30.944 28.738 0.111 0.000 1.221 339 Q HN 0.537 nan 8.270 nan 0.000 0.434 340 L N 4.137 125.416 121.223 0.093 0.000 2.362 340 L HA 0.573 4.949 4.340 0.060 0.000 0.275 340 L C -0.997 175.935 176.870 0.102 0.000 0.998 340 L CA -0.830 54.056 54.840 0.076 0.000 0.820 340 L CB 1.393 43.503 42.059 0.085 0.000 1.270 340 L HN 0.507 nan 8.230 nan 0.000 0.415 341 I N 4.436 125.084 120.570 0.130 0.000 2.447 341 I HA 0.425 4.632 4.170 0.060 0.000 0.287 341 I C -2.308 173.920 176.117 0.186 0.000 1.023 341 I CA -1.888 59.529 61.300 0.195 0.000 1.083 341 I CB 1.719 39.874 38.000 0.259 0.000 1.245 341 I HN 0.295 nan 8.210 nan 0.000 0.434 342 P HA 0.080 nan 4.420 nan 0.000 0.269 342 P C 0.713 178.070 177.300 0.095 0.000 1.215 342 P CA -0.247 62.883 63.100 0.050 0.000 0.780 342 P CB 0.871 32.591 31.700 0.032 0.000 0.898 343 E N 1.815 121.984 120.200 -0.052 0.000 2.118 343 E HA -0.246 4.140 4.350 0.060 0.000 0.195 343 E C 1.325 178.008 176.600 0.139 0.000 0.992 343 E CA 1.089 57.461 56.400 -0.045 0.000 0.804 343 E CB -0.006 29.585 29.700 -0.181 0.000 0.741 343 E HN 0.479 nan 8.360 nan 0.000 0.458 344 E N 0.122 120.372 120.200 0.083 0.000 2.511 344 E HA -0.140 4.246 4.350 0.060 0.000 0.196 344 E C 0.219 176.871 176.600 0.087 0.000 1.066 344 E CA 0.643 57.099 56.400 0.093 0.000 0.871 344 E CB 0.136 29.871 29.700 0.059 0.000 0.863 344 E HN 0.236 nan 8.360 nan 0.000 0.520 345 D N 1.216 121.669 120.400 0.089 0.000 2.368 345 D HA 0.013 4.689 4.640 0.060 0.000 0.218 345 D C 1.287 177.579 176.300 -0.013 0.000 1.112 345 D CA -0.029 53.985 54.000 0.023 0.000 0.834 345 D CB 0.252 41.071 40.800 0.032 0.000 0.953 345 D HN 0.369 nan 8.370 nan 0.000 0.505 346 E N -0.172 119.999 120.200 -0.048 0.000 2.114 346 E HA -0.201 4.185 4.350 0.060 0.000 0.199 346 E C 0.396 176.655 176.600 -0.568 0.000 1.008 346 E CA 1.160 57.310 56.400 -0.418 0.000 0.810 346 E CB 0.025 29.303 29.700 -0.704 0.000 0.739 346 E HN 0.268 nan 8.360 nan 0.000 0.456 347 F N -0.363 119.569 119.950 -0.030 0.000 2.684 347 F HA 0.278 4.842 4.527 0.060 0.000 0.298 347 F C 1.298 177.004 175.800 -0.157 0.000 1.120 347 F CA -0.258 57.700 58.000 -0.069 0.000 1.332 347 F CB 0.548 39.525 39.000 -0.040 0.000 0.986 347 F HN -0.191 nan 8.300 nan 0.000 0.524 348 K N 0.097 120.378 120.400 -0.198 0.000 2.487 348 K HA 0.100 4.456 4.320 0.060 0.000 0.192 348 K C -0.226 175.964 176.600 -0.684 0.000 1.027 348 K CA 0.417 56.436 56.287 -0.446 0.000 1.054 348 K CB 0.143 32.337 32.500 -0.510 0.000 0.824 348 K HN 0.169 nan 8.250 nan 0.000 0.510 349 F N -0.300 119.505 119.950 -0.241 0.000 2.557 349 F HA 0.149 4.712 4.527 0.061 0.000 0.336 349 F C 1.258 176.878 175.800 -0.300 0.000 1.058 349 F CA -1.024 56.736 58.000 -0.400 0.000 0.988 349 F CB 0.859 39.256 39.000 -1.004 0.000 1.275 349 F HN -0.217 nan 8.300 nan 0.000 0.488 350 D N 0.385 120.800 120.400 0.024 0.000 2.310 350 D HA -0.044 4.632 4.640 0.060 0.000 0.212 350 D C -0.212 176.186 176.300 0.164 0.000 0.965 350 D CA 1.240 55.316 54.000 0.127 0.000 0.879 350 D CB -0.167 40.803 40.800 0.284 0.000 0.921 350 D HN 0.261 nan 8.370 nan 0.000 0.510 351 F N -1.329 118.706 119.950 0.142 0.000 2.631 351 F HA 0.488 5.051 4.527 0.060 0.000 0.328 351 F C -0.199 175.600 175.800 -0.002 0.000 1.067 351 F CA -1.608 56.402 58.000 0.016 0.000 0.969 351 F CB 0.843 39.810 39.000 -0.056 0.000 1.332 351 F HN -0.411 nan 8.300 nan 0.000 0.490 352 D N 1.452 121.898 120.400 0.077 0.000 2.225 352 D HA 0.229 4.905 4.640 0.060 0.000 0.248 352 D C 0.919 177.185 176.300 -0.056 0.000 1.096 352 D CA -0.181 53.809 54.000 -0.016 0.000 0.863 352 D CB 1.589 42.419 40.800 0.050 0.000 1.156 352 D HN 0.741 nan 8.370 nan 0.000 0.450 353 L N 3.353 124.477 121.223 -0.165 0.000 2.353 353 L HA -0.105 4.272 4.340 0.060 0.000 0.220 353 L C 1.919 178.671 176.870 -0.197 0.000 1.133 353 L CA 0.624 55.342 54.840 -0.203 0.000 0.798 353 L CB -0.052 41.747 42.059 -0.434 0.000 0.922 353 L HN 0.445 nan 8.230 nan 0.000 0.445 354 L N -0.988 120.147 121.223 -0.147 0.000 2.592 354 L HA 0.066 4.442 4.340 0.060 0.000 0.227 354 L C 0.487 177.299 176.870 -0.095 0.000 1.127 354 L CA -0.122 54.695 54.840 -0.038 0.000 0.884 354 L CB -0.116 42.036 42.059 0.155 0.000 1.065 354 L HN 0.091 nan 8.230 nan 0.000 0.457 355 D N 1.739 121.840 120.400 -0.497 0.000 2.347 355 D HA 0.110 4.786 4.640 0.060 0.000 0.235 355 D C -1.657 174.391 176.300 -0.419 0.000 1.149 355 D CA -2.297 51.103 54.000 -1.000 0.000 0.850 355 D CB 1.516 41.437 40.800 -1.465 0.000 1.061 355 D HN -0.069 nan 8.370 nan 0.000 0.487 356 P HA -0.019 nan 4.420 nan 0.000 0.245 356 P C 0.811 178.002 177.300 -0.182 0.000 1.212 356 P CA 0.517 63.531 63.100 -0.144 0.000 0.774 356 P CB -0.077 31.621 31.700 -0.003 0.000 0.999 357 T N -4.430 110.006 114.554 -0.197 0.000 3.107 357 T HA 0.159 4.545 4.350 0.060 0.000 0.249 357 T C 0.719 175.310 174.700 -0.181 0.000 1.096 357 T CA -0.118 61.883 62.100 -0.165 0.000 1.012 357 T CB -0.198 68.621 68.868 -0.082 0.000 0.977 357 T HN -0.149 nan 8.240 nan 0.000 0.527 358 K N 2.098 122.290 120.400 -0.346 0.000 2.182 358 K HA 0.580 4.936 4.320 0.060 0.000 0.262 358 K C -0.267 176.114 176.600 -0.364 0.000 0.957 358 K CA -0.867 55.060 56.287 -0.600 0.000 0.842 358 K CB 2.104 34.160 32.500 -0.739 0.000 1.099 358 K HN 0.303 nan 8.250 nan 0.000 0.438 359 L N -0.343 120.794 121.223 -0.144 0.000 2.358 359 L HA 0.652 5.028 4.340 0.060 0.000 0.268 359 L C -0.050 176.635 176.870 -0.308 0.000 1.032 359 L CA -0.483 54.263 54.840 -0.157 0.000 0.805 359 L CB 0.383 42.435 42.059 -0.011 0.000 1.253 359 L HN 0.441 nan 8.230 nan 0.000 0.452 360 I N 1.346 121.828 120.570 -0.146 0.000 2.307 360 I HA 0.375 4.581 4.170 0.060 0.000 0.289 360 I C -2.159 173.960 176.117 0.004 0.000 1.021 360 I CA -1.654 59.603 61.300 -0.072 0.000 1.224 360 I CB 1.213 39.198 38.000 -0.025 0.000 1.376 360 I HN 0.433 nan 8.210 nan 0.000 0.470 361 P HA 0.064 nan 4.420 nan 0.000 0.267 361 P C 0.406 177.760 177.300 0.089 0.000 1.205 361 P CA 0.003 63.136 63.100 0.055 0.000 0.765 361 P CB 0.681 32.407 31.700 0.042 0.000 0.828 362 E N 1.895 122.160 120.200 0.108 0.000 2.204 362 E HA -0.216 4.170 4.350 0.060 0.000 0.195 362 E C 1.429 178.079 176.600 0.083 0.000 0.990 362 E CA 0.880 57.336 56.400 0.093 0.000 0.821 362 E CB -0.006 29.755 29.700 0.102 0.000 0.750 362 E HN 0.507 nan 8.360 nan 0.000 0.477 363 E N 0.381 120.631 120.200 0.083 0.000 2.160 363 E HA -0.184 4.203 4.350 0.060 0.000 0.195 363 E C 2.080 178.743 176.600 0.104 0.000 0.991 363 E CA 0.915 57.363 56.400 0.081 0.000 0.810 363 E CB -0.018 29.724 29.700 0.070 0.000 0.742 363 E HN 0.376 nan 8.360 nan 0.000 0.466 364 L N -0.449 120.856 121.223 0.137 0.000 2.221 364 L HA 0.053 4.430 4.340 0.060 0.000 0.202 364 L C 0.671 177.663 176.870 0.203 0.000 1.074 364 L CA 0.335 55.298 54.840 0.205 0.000 0.795 364 L CB 0.418 42.669 42.059 0.321 0.000 0.960 364 L HN -0.200 nan 8.230 nan 0.000 0.458 365 V N 1.622 121.624 119.914 0.147 0.000 2.357 365 V HA 0.320 4.476 4.120 0.060 0.000 0.281 365 V C -2.341 173.799 176.094 0.077 0.000 1.015 365 V CA -1.561 60.812 62.300 0.122 0.000 0.827 365 V CB 1.224 33.110 31.823 0.106 0.000 1.018 365 V HN -0.034 nan 8.190 nan 0.000 0.432 366 P HA 0.148 nan 4.420 nan 0.000 0.272 366 P C -0.204 177.100 177.300 0.006 0.000 1.223 366 P CA -0.007 63.116 63.100 0.038 0.000 0.784 366 P CB 1.011 32.738 31.700 0.044 0.000 0.923 367 V N 3.330 123.214 119.914 -0.050 0.000 2.439 367 V HA 0.042 4.198 4.120 0.060 0.000 0.271 367 V C 0.955 177.043 176.094 -0.009 0.000 1.040 367 V CA 0.188 62.427 62.300 -0.101 0.000 1.002 367 V CB -0.159 31.524 31.823 -0.234 0.000 1.000 367 V HN 0.549 nan 8.190 nan 0.000 0.477 368 Q N 6.354 126.172 119.800 0.030 0.000 2.279 368 Q HA 0.313 4.689 4.340 0.060 0.000 0.256 368 Q C 0.406 176.409 176.000 0.006 0.000 0.937 368 Q CA -0.785 55.039 55.803 0.036 0.000 0.933 368 Q CB 0.760 29.535 28.738 0.061 0.000 1.189 368 Q HN 0.828 nan 8.270 nan 0.000 0.417 369 R N 2.077 122.602 120.500 0.042 0.000 2.543 369 R HA 0.135 4.511 4.340 0.060 0.000 0.277 369 R C -0.533 175.802 176.300 0.058 0.000 1.074 369 R CA -0.342 55.821 56.100 0.106 0.000 1.076 369 R CB 0.759 31.185 30.300 0.211 0.000 0.993 369 R HN 0.494 nan 8.270 nan 0.000 0.459 370 V N 1.257 121.139 119.914 -0.054 0.000 3.137 370 V HA 0.338 4.495 4.120 0.060 0.000 0.236 370 V C 0.794 176.661 176.094 -0.378 0.000 1.260 370 V CA 1.035 63.167 62.300 -0.280 0.000 1.244 370 V CB 0.792 32.177 31.823 -0.730 0.000 1.016 370 V HN 1.074 nan 8.190 nan 0.000 0.477 371 G N -0.231 108.247 108.800 -0.538 0.000 2.428 371 G HA2 0.484 4.480 3.960 0.060 0.000 0.304 371 G HA3 0.484 4.480 3.960 0.060 0.000 0.304 371 G C -1.871 172.706 174.900 -0.538 0.000 1.303 371 G CA -0.502 43.950 45.100 -1.079 0.000 0.825 371 G HN 0.079 nan 8.290 nan 0.000 0.484 372 K N -0.383 119.706 120.400 -0.518 0.000 2.378 372 K HA 0.724 5.080 4.320 0.060 0.000 0.252 372 K C -0.856 175.772 176.600 0.048 0.000 0.931 372 K CA -0.761 55.510 56.287 -0.027 0.000 0.794 372 K CB 2.013 34.536 32.500 0.038 0.000 1.181 372 K HN 0.596 nan 8.250 nan 0.000 0.425 373 M N 4.655 124.423 119.600 0.280 0.000 2.383 373 M HA 0.430 4.947 4.480 0.060 0.000 0.325 373 M C -1.730 174.551 176.300 -0.031 0.000 1.092 373 M CA -0.757 54.635 55.300 0.154 0.000 0.961 373 M CB 1.707 34.425 32.600 0.197 0.000 1.672 373 M HN 0.368 nan 8.290 nan 0.000 0.438 374 V N 5.561 125.294 119.914 -0.301 0.000 2.531 374 V HA 0.467 4.623 4.120 0.060 0.000 0.301 374 V C -1.051 174.921 176.094 -0.204 0.000 1.034 374 V CA -0.851 61.295 62.300 -0.256 0.000 0.865 374 V CB 1.781 33.323 31.823 -0.468 0.000 0.995 374 V HN 0.658 nan 8.190 nan 0.000 0.424 375 L N 5.719 126.909 121.223 -0.054 0.000 2.262 375 L HA 0.516 4.892 4.340 0.060 0.000 0.288 375 L C 0.617 177.423 176.870 -0.107 0.000 1.035 375 L CA 0.091 54.902 54.840 -0.049 0.000 0.820 375 L CB 1.015 43.089 42.059 0.025 0.000 1.204 375 L HN 0.892 nan 8.230 nan 0.000 0.424 376 N N 1.632 120.184 118.700 -0.247 0.000 2.184 376 N HA 0.154 4.930 4.740 0.060 0.000 0.234 376 N C -0.050 175.293 175.510 -0.279 0.000 1.282 376 N CA -0.285 52.380 53.050 -0.641 0.000 0.877 376 N CB 0.797 38.583 38.487 -1.168 0.000 1.184 376 N HN 0.251 nan 8.380 nan 0.000 0.510 377 R N 0.601 121.039 120.500 -0.103 0.000 2.515 377 R HA 0.322 4.698 4.340 0.060 0.000 0.278 377 R C -1.162 175.096 176.300 -0.071 0.000 1.107 377 R CA -0.457 55.601 56.100 -0.070 0.000 0.945 377 R CB 1.450 31.725 30.300 -0.042 0.000 1.219 377 R HN 0.112 nan 8.270 nan 0.000 0.434 378 N N 3.031 121.566 118.700 -0.275 0.000 2.467 378 N HA 0.286 5.062 4.740 0.060 0.000 0.262 378 N C -2.174 173.274 175.510 -0.104 0.000 1.234 378 N CA -1.208 51.533 53.050 -0.514 0.000 0.952 378 N CB 0.402 37.961 38.487 -1.546 0.000 1.158 378 N HN 0.235 nan 8.380 nan 0.000 0.463 379 P HA 0.079 nan 4.420 nan 0.000 0.271 379 P C 0.142 177.628 177.300 0.310 0.000 1.244 379 P CA -0.069 63.231 63.100 0.333 0.000 0.793 379 P CB 0.977 32.921 31.700 0.408 0.000 0.984 380 D N -0.909 119.646 120.400 0.259 0.000 2.197 380 D HA -0.030 4.646 4.640 0.060 0.000 0.212 380 D C 0.499 176.978 176.300 0.298 0.000 0.963 380 D CA 1.395 55.546 54.000 0.250 0.000 0.864 380 D CB 0.129 41.017 40.800 0.146 0.000 1.009 380 D HN 0.391 nan 8.370 nan 0.000 0.479 381 N N -0.200 118.667 118.700 0.278 0.000 2.448 381 N HA 0.016 4.792 4.740 0.060 0.000 0.279 381 N C 0.068 175.791 175.510 0.356 0.000 1.025 381 N CA -0.334 52.896 53.050 0.299 0.000 0.898 381 N CB 1.617 40.247 38.487 0.239 0.000 1.303 381 N HN -0.147 nan 8.380 nan 0.000 0.495 382 F N 4.426 124.533 119.950 0.261 0.000 2.095 382 F HA -0.181 4.381 4.527 0.058 0.000 0.298 382 F C 1.681 177.618 175.800 0.227 0.000 1.104 382 F CA 1.501 59.657 58.000 0.260 0.000 1.232 382 F CB -0.118 39.007 39.000 0.208 0.000 0.987 382 F HN 0.599 nan 8.300 nan 0.000 0.475 383 F N 0.908 121.130 119.950 0.453 0.000 2.069 383 F HA -0.164 4.407 4.527 0.074 0.000 0.298 383 F C 2.316 178.193 175.800 0.128 0.000 1.113 383 F CA 1.828 60.001 58.000 0.289 0.000 1.214 383 F CB -0.956 38.178 39.000 0.224 0.000 0.978 383 F HN 0.004 nan 8.300 nan 0.000 0.474 384 A N -0.392 122.587 122.820 0.265 0.000 1.930 384 A HA -0.155 4.201 4.320 0.060 0.000 0.217 384 A C 2.068 179.608 177.584 -0.074 0.000 1.175 384 A CA 1.987 54.090 52.037 0.110 0.000 0.627 384 A CB -0.642 18.460 19.000 0.170 0.000 0.815 384 A HN 0.597 nan 8.150 nan 0.000 0.443 385 E N -1.449 118.720 120.200 -0.052 0.000 2.162 385 E HA -0.050 4.336 4.350 0.060 0.000 0.193 385 E C 1.907 178.450 176.600 -0.095 0.000 0.953 385 E CA 0.463 56.775 56.400 -0.146 0.000 0.849 385 E CB -0.077 29.589 29.700 -0.056 0.000 0.810 385 E HN 0.568 nan 8.360 nan 0.000 0.470 386 N N 1.258 119.878 118.700 -0.133 0.000 2.319 386 N HA -0.139 4.638 4.740 0.060 0.000 0.189 386 N C 1.811 177.165 175.510 -0.260 0.000 1.042 386 N CA 1.213 54.124 53.050 -0.232 0.000 0.879 386 N CB 0.072 38.011 38.487 -0.914 0.000 1.052 386 N HN -0.089 nan 8.380 nan 0.000 0.446 387 E N 0.934 120.919 120.200 -0.358 0.000 2.085 387 E HA -0.127 4.259 4.350 0.060 0.000 0.194 387 E C 1.710 178.146 176.600 -0.273 0.000 0.994 387 E CA 1.562 57.828 56.400 -0.223 0.000 0.801 387 E CB -0.169 29.399 29.700 -0.219 0.000 0.743 387 E HN 0.497 nan 8.360 nan 0.000 0.453 388 Q N -0.441 119.135 119.800 -0.374 0.000 2.451 388 Q HA 0.226 4.603 4.340 0.060 0.000 0.206 388 Q C 0.081 175.980 176.000 -0.169 0.000 0.947 388 Q CA 0.246 55.873 55.803 -0.292 0.000 0.937 388 Q CB 0.364 28.907 28.738 -0.325 0.000 1.025 388 Q HN 0.230 nan 8.270 nan 0.000 0.511 389 A N 1.087 123.831 122.820 -0.127 0.000 2.498 389 A HA 0.450 4.807 4.320 0.060 0.000 0.239 389 A C -0.173 177.311 177.584 -0.166 0.000 1.068 389 A CA 0.213 52.149 52.037 -0.167 0.000 0.766 389 A CB 0.251 19.220 19.000 -0.052 0.000 1.003 389 A HN 0.265 nan 8.150 nan 0.000 0.497 390 A N 2.224 124.881 122.820 -0.271 0.000 2.311 390 A HA 0.701 5.058 4.320 0.060 0.000 0.306 390 A C -0.819 176.637 177.584 -0.214 0.000 1.189 390 A CA -0.400 51.547 52.037 -0.150 0.000 0.791 390 A CB 0.315 19.242 19.000 -0.122 0.000 1.172 390 A HN 0.635 nan 8.150 nan 0.000 0.481 391 F N 1.010 120.977 119.950 0.028 0.000 2.458 391 F HA 0.666 5.228 4.527 0.059 0.000 0.330 391 F C 0.330 176.109 175.800 -0.034 0.000 1.082 391 F CA 0.004 57.993 58.000 -0.018 0.000 0.995 391 F CB 2.036 40.972 39.000 -0.106 0.000 1.170 391 F HN 0.758 nan 8.300 nan 0.000 0.478 392 H N 3.176 122.102 119.070 -0.241 0.000 3.099 392 H HA 0.271 4.863 4.556 0.061 0.000 0.342 392 H C -2.517 172.412 175.328 -0.666 0.000 1.054 392 H CA -1.664 53.987 56.048 -0.661 0.000 1.328 392 H CB 2.638 31.951 29.762 -0.747 0.000 1.876 392 H HN 0.188 nan 8.280 nan 0.000 0.495 393 P HA 0.004 nan 4.420 nan 0.000 0.230 393 P C 1.105 178.262 177.300 -0.239 0.000 1.158 393 P CA 1.252 64.030 63.100 -0.537 0.000 0.769 393 P CB 0.150 31.587 31.700 -0.438 0.000 0.807 394 G N -1.009 107.429 108.800 -0.604 0.000 2.598 394 G HA2 -0.138 3.858 3.960 0.060 0.000 0.215 394 G HA3 -0.138 3.858 3.960 0.060 0.000 0.215 394 G C 0.442 175.549 174.900 0.344 0.000 1.131 394 G CA -0.007 45.136 45.100 0.071 0.000 0.785 394 G HN 0.425 nan 8.290 nan 0.000 0.539 395 H N 0.749 119.934 119.070 0.191 0.000 3.118 395 H HA 0.353 4.945 4.556 0.060 0.000 0.266 395 H C 0.476 175.907 175.328 0.172 0.000 1.465 395 H CA -0.737 55.395 56.048 0.140 0.000 1.460 395 H CB -0.000 29.813 29.762 0.085 0.000 1.661 395 H HN 0.366 nan 8.280 nan 0.000 0.516 396 I N -0.111 120.575 120.570 0.194 0.000 3.237 396 I HA 0.695 4.901 4.170 0.060 0.000 0.308 396 I C -0.186 175.891 176.117 -0.067 0.000 1.093 396 I CA -1.413 59.910 61.300 0.038 0.000 1.001 396 I CB 1.914 39.819 38.000 -0.157 0.000 1.245 396 I HN 0.152 nan 8.210 nan 0.000 0.485 397 V N -2.029 117.824 119.914 -0.102 0.000 3.141 397 V HA 0.706 4.862 4.120 0.060 0.000 0.312 397 V C -2.858 173.326 176.094 0.149 0.000 1.157 397 V CA -2.532 59.776 62.300 0.014 0.000 1.041 397 V CB 1.066 32.883 31.823 -0.009 0.000 1.071 397 V HN 0.642 nan 8.190 nan 0.000 0.441 398 P HA 0.395 nan 4.420 nan 0.000 0.266 398 P C 0.887 178.188 177.300 0.001 0.000 1.195 398 P CA 1.919 65.101 63.100 0.137 0.000 0.768 398 P CB 0.814 32.565 31.700 0.085 0.000 0.838 399 G N 1.248 110.003 108.800 -0.076 0.000 2.213 399 G HA2 -0.177 3.819 3.960 0.060 0.000 0.226 399 G HA3 -0.177 3.819 3.960 0.060 0.000 0.226 399 G C -0.202 174.613 174.900 -0.141 0.000 0.992 399 G CA -0.329 44.705 45.100 -0.110 0.000 0.632 399 G HN 0.441 nan 8.290 nan 0.000 0.511 400 L N -0.090 121.058 121.223 -0.125 0.000 2.303 400 L HA 0.941 5.317 4.340 0.060 0.000 0.266 400 L C -0.286 176.520 176.870 -0.108 0.000 1.011 400 L CA -1.080 53.664 54.840 -0.160 0.000 0.818 400 L CB 1.960 43.851 42.059 -0.280 0.000 1.326 400 L HN 0.096 nan 8.230 nan 0.000 0.435 401 D N -0.911 119.409 120.400 -0.133 0.000 2.665 401 D HA 0.437 5.114 4.640 0.060 0.000 0.287 401 D C -1.191 175.037 176.300 -0.120 0.000 1.266 401 D CA -0.394 53.485 54.000 -0.202 0.000 0.830 401 D CB 1.775 42.536 40.800 -0.065 0.000 1.356 401 D HN 0.123 nan 8.370 nan 0.000 0.437 402 F N -0.171 119.900 119.950 0.202 0.000 2.291 402 F HA 0.511 5.074 4.527 0.060 0.000 0.305 402 F C 1.532 177.351 175.800 0.032 0.000 1.171 402 F CA -0.207 57.841 58.000 0.080 0.000 1.090 402 F CB 0.943 39.965 39.000 0.037 0.000 1.436 402 F HN 0.214 nan 8.300 nan 0.000 0.509 403 T N -3.281 111.368 114.554 0.160 0.000 2.742 403 T HA 0.300 4.686 4.350 0.060 0.000 0.282 403 T C -0.073 174.665 174.700 0.063 0.000 1.025 403 T CA -1.001 61.178 62.100 0.132 0.000 1.020 403 T CB 1.115 70.037 68.868 0.091 0.000 1.317 403 T HN 0.337 nan 8.240 nan 0.000 0.538 404 N N 1.250 119.994 118.700 0.074 0.000 2.434 404 N HA 0.054 4.830 4.740 0.060 0.000 0.196 404 N C 0.008 175.532 175.510 0.024 0.000 1.183 404 N CA 0.086 53.160 53.050 0.040 0.000 0.849 404 N CB -0.435 38.090 38.487 0.063 0.000 0.992 404 N HN 0.675 nan 8.380 nan 0.000 0.460 405 D N 2.233 122.634 120.400 0.002 0.000 2.570 405 D HA -0.067 4.609 4.640 0.060 0.000 0.243 405 D C -1.384 174.921 176.300 0.009 0.000 1.171 405 D CA -0.999 53.028 54.000 0.044 0.000 0.879 405 D CB 1.236 42.014 40.800 -0.036 0.000 1.143 405 D HN 0.157 nan 8.370 nan 0.000 0.511 406 P HA -0.084 nan 4.420 nan 0.000 0.236 406 P C 1.550 178.875 177.300 0.041 0.000 1.177 406 P CA 0.081 63.204 63.100 0.037 0.000 0.773 406 P CB 0.470 32.187 31.700 0.029 0.000 0.878 407 L N -0.155 121.116 121.223 0.081 0.000 2.049 407 L HA -0.021 4.355 4.340 0.060 0.000 0.203 407 L C 2.419 179.216 176.870 -0.121 0.000 1.074 407 L CA 1.222 56.096 54.840 0.057 0.000 0.749 407 L CB -1.512 40.661 42.059 0.189 0.000 0.907 407 L HN -0.173 nan 8.230 nan 0.000 0.439 408 L N -0.452 120.547 121.223 -0.373 0.000 2.013 408 L HA -0.264 4.112 4.340 0.060 0.000 0.212 408 L C 2.483 179.109 176.870 -0.406 0.000 1.073 408 L CA 1.845 56.245 54.840 -0.732 0.000 0.753 408 L CB -0.958 40.445 42.059 -1.094 0.000 0.890 408 L HN 0.393 nan 8.230 nan 0.000 0.432 409 Q N -0.182 119.450 119.800 -0.280 0.000 2.096 409 Q HA -0.200 4.176 4.340 0.060 0.000 0.208 409 Q C 2.108 178.026 176.000 -0.137 0.000 0.993 409 Q CA 1.992 57.670 55.803 -0.207 0.000 0.862 409 Q CB -0.912 27.754 28.738 -0.119 0.000 0.915 409 Q HN 0.718 nan 8.270 nan 0.000 0.416 410 G N 0.413 109.163 108.800 -0.083 0.000 2.403 410 G HA2 -0.212 3.784 3.960 0.060 0.000 0.216 410 G HA3 -0.212 3.784 3.960 0.060 0.000 0.216 410 G C 1.487 176.397 174.900 0.017 0.000 1.154 410 G CA 0.300 45.394 45.100 -0.010 0.000 0.784 410 G HN 0.258 nan 8.290 nan 0.000 0.538 411 R N -0.037 120.422 120.500 -0.068 0.000 2.140 411 R HA -0.103 4.273 4.340 0.060 0.000 0.250 411 R C 2.511 178.885 176.300 0.123 0.000 1.150 411 R CA 1.346 57.461 56.100 0.024 0.000 0.966 411 R CB -0.573 29.691 30.300 -0.061 0.000 0.869 411 R HN 0.360 nan 8.270 nan 0.000 0.445 412 L N -0.618 120.580 121.223 -0.042 0.000 2.131 412 L HA -0.192 4.184 4.340 0.060 0.000 0.210 412 L C 2.335 179.350 176.870 0.243 0.000 1.092 412 L CA 1.095 55.934 54.840 -0.001 0.000 0.759 412 L CB -0.502 41.411 42.059 -0.244 0.000 0.903 412 L HN 0.153 nan 8.230 nan 0.000 0.435 413 F N 0.397 120.380 119.950 0.055 0.000 2.113 413 F HA -0.232 4.332 4.527 0.061 0.000 0.297 413 F C 2.834 178.672 175.800 0.063 0.000 1.103 413 F CA 1.717 59.745 58.000 0.046 0.000 1.248 413 F CB -0.272 38.734 39.000 0.010 0.000 0.999 413 F HN -0.032 nan 8.300 nan 0.000 0.475 414 S N -0.861 114.878 115.700 0.065 0.000 2.368 414 S HA -0.220 4.286 4.470 0.060 0.000 0.224 414 S C 1.978 176.456 174.600 -0.202 0.000 1.029 414 S CA 1.452 59.568 58.200 -0.139 0.000 0.988 414 S CB -0.767 62.365 63.200 -0.113 0.000 0.838 414 S HN 0.555 nan 8.310 nan 0.000 0.462 415 Y N 1.325 121.606 120.300 -0.031 0.000 2.516 415 Y HA 0.054 4.640 4.550 0.061 0.000 0.291 415 Y C 2.786 178.331 175.900 -0.592 0.000 1.131 415 Y CA 1.027 59.104 58.100 -0.039 0.000 1.281 415 Y CB -0.347 38.874 38.460 1.268 0.000 1.013 415 Y HN 0.277 nan 8.280 nan 0.000 0.554 416 T N -0.707 113.453 114.554 -0.657 0.000 2.770 416 T HA -0.170 4.216 4.350 0.060 0.000 0.258 416 T C 1.420 175.903 174.700 -0.363 0.000 1.039 416 T CA 1.460 63.279 62.100 -0.469 0.000 1.143 416 T CB -0.441 68.226 68.868 -0.336 0.000 0.866 416 T HN 0.294 nan 8.240 nan 0.000 0.428 417 D N 0.934 121.067 120.400 -0.444 0.000 2.160 417 D HA -0.177 4.499 4.640 0.060 0.000 0.189 417 D C 2.244 178.380 176.300 -0.274 0.000 1.003 417 D CA 2.008 55.757 54.000 -0.419 0.000 0.846 417 D CB -0.638 39.717 40.800 -0.741 0.000 0.949 417 D HN 0.265 nan 8.370 nan 0.000 0.446 418 T N -1.109 113.279 114.554 -0.278 0.000 2.803 418 T HA -0.158 4.229 4.350 0.060 0.000 0.269 418 T C 1.636 176.207 174.700 -0.215 0.000 1.052 418 T CA 1.392 63.370 62.100 -0.203 0.000 1.136 418 T CB -0.216 68.534 68.868 -0.196 0.000 0.864 418 T HN 0.174 nan 8.240 nan 0.000 0.467 419 Q N 0.547 120.140 119.800 -0.345 0.000 2.291 419 Q HA 0.027 4.403 4.340 0.060 0.000 0.205 419 Q C 2.264 178.144 176.000 -0.201 0.000 0.970 419 Q CA 0.602 56.150 55.803 -0.426 0.000 0.876 419 Q CB -0.399 27.665 28.738 -1.122 0.000 0.935 419 Q HN 0.521 nan 8.270 nan 0.000 0.455 420 I N 1.000 121.503 120.570 -0.112 0.000 2.286 420 I HA -0.219 3.987 4.170 0.060 0.000 0.248 420 I C 2.312 178.427 176.117 -0.004 0.000 1.115 420 I CA 1.742 63.038 61.300 -0.006 0.000 1.392 420 I CB -1.423 36.577 38.000 0.001 0.000 1.065 420 I HN 0.192 nan 8.210 nan 0.000 0.418 421 S N 0.479 116.163 115.700 -0.027 0.000 2.387 421 S HA -0.076 4.431 4.470 0.060 0.000 0.221 421 S C 2.176 176.768 174.600 -0.014 0.000 1.041 421 S CA 0.211 58.406 58.200 -0.009 0.000 0.959 421 S CB -0.419 62.778 63.200 -0.004 0.000 0.843 421 S HN 0.289 nan 8.310 nan 0.000 0.488 422 R N 0.942 121.416 120.500 -0.044 0.000 2.091 422 R HA 0.110 4.486 4.340 0.060 0.000 0.238 422 R C 1.367 177.650 176.300 -0.028 0.000 1.136 422 R CA 1.591 57.668 56.100 -0.039 0.000 0.959 422 R CB -0.261 29.994 30.300 -0.075 0.000 0.856 422 R HN 0.469 nan 8.270 nan 0.000 0.437 423 L N -1.193 120.006 121.223 -0.040 0.000 2.857 423 L HA 0.342 4.718 4.340 0.060 0.000 0.249 423 L C 0.790 177.684 176.870 0.040 0.000 1.172 423 L CA 0.268 55.105 54.840 -0.005 0.000 0.980 423 L CB 1.248 43.305 42.059 -0.003 0.000 1.299 423 L HN 0.564 nan 8.230 nan 0.000 0.535 424 G N 0.058 108.878 108.800 0.034 0.000 2.157 424 G HA2 -0.096 3.901 3.960 0.060 0.000 0.248 424 G HA3 -0.096 3.901 3.960 0.060 0.000 0.248 424 G C 0.450 175.392 174.900 0.071 0.000 0.979 424 G CA 0.024 45.152 45.100 0.046 0.000 0.650 424 G HN 0.803 nan 8.290 nan 0.000 0.529 425 G N -1.528 107.334 108.800 0.105 0.000 2.362 425 G HA2 0.575 4.571 3.960 0.060 0.000 0.288 425 G HA3 0.575 4.571 3.960 0.060 0.000 0.288 425 G C -2.158 172.874 174.900 0.221 0.000 1.305 425 G CA 0.375 45.551 45.100 0.126 0.000 0.910 425 G HN 0.519 nan 8.290 nan 0.000 0.518 426 P HA 0.138 nan 4.420 nan 0.000 0.255 426 P C 0.301 177.608 177.300 0.012 0.000 1.248 426 P CA 0.327 63.524 63.100 0.161 0.000 0.807 426 P CB 0.211 31.967 31.700 0.092 0.000 1.150 427 N N 0.385 119.090 118.700 0.009 0.000 2.295 427 N HA 0.055 4.831 4.740 0.060 0.000 0.221 427 N C 1.120 176.464 175.510 -0.278 0.000 1.129 427 N CA -0.153 52.793 53.050 -0.173 0.000 0.836 427 N CB -0.674 37.753 38.487 -0.099 0.000 1.040 427 N HN 0.260 nan 8.380 nan 0.000 0.494 428 F N 1.053 120.981 119.950 -0.037 0.000 2.250 428 F HA -0.131 4.431 4.527 0.059 0.000 0.301 428 F C 2.253 177.994 175.800 -0.098 0.000 1.077 428 F CA 0.940 58.900 58.000 -0.067 0.000 1.348 428 F CB -0.884 38.094 39.000 -0.036 0.000 1.040 428 F HN 0.184 nan 8.300 nan 0.000 0.509 429 H N 0.462 119.151 119.070 -0.635 0.000 2.521 429 H HA 0.025 4.618 4.556 0.061 0.000 0.286 429 H C 0.966 176.154 175.328 -0.233 0.000 1.034 429 H CA 1.414 57.209 56.048 -0.421 0.000 1.278 429 H CB -0.813 28.565 29.762 -0.639 0.000 1.386 429 H HN 0.534 nan 8.280 nan 0.000 0.567 430 E N 1.002 120.786 120.200 -0.692 0.000 2.442 430 E HA 0.152 4.538 4.350 0.060 0.000 0.195 430 E C 0.429 176.934 176.600 -0.158 0.000 1.030 430 E CA -0.239 55.942 56.400 -0.365 0.000 0.869 430 E CB 0.418 29.913 29.700 -0.343 0.000 0.857 430 E HN 0.449 nan 8.360 nan 0.000 0.505 431 I N 2.674 123.167 120.570 -0.129 0.000 2.683 431 I HA -0.060 4.146 4.170 0.060 0.000 0.286 431 I C -1.566 174.503 176.117 -0.080 0.000 1.175 431 I CA -1.305 59.947 61.300 -0.079 0.000 1.429 431 I CB 0.505 38.469 38.000 -0.059 0.000 1.371 431 I HN -0.200 nan 8.210 nan 0.000 0.569 432 P HA -0.213 nan 4.420 nan 0.000 0.216 432 P C 1.726 178.960 177.300 -0.110 0.000 1.153 432 P CA 1.139 64.191 63.100 -0.080 0.000 0.858 432 P CB 0.182 31.839 31.700 -0.071 0.000 0.789 433 I N -0.556 119.923 120.570 -0.152 0.000 2.454 433 I HA -0.190 4.016 4.170 0.060 0.000 0.254 433 I C 1.329 177.377 176.117 -0.116 0.000 1.156 433 I CA 1.687 62.845 61.300 -0.237 0.000 1.433 433 I CB -0.667 37.085 38.000 -0.413 0.000 1.082 433 I HN -0.112 nan 8.210 nan 0.000 0.432 434 N N 0.590 119.240 118.700 -0.083 0.000 2.422 434 N HA 0.036 4.812 4.740 0.060 0.000 0.181 434 N C 0.325 175.851 175.510 0.026 0.000 1.080 434 N CA 0.215 53.243 53.050 -0.038 0.000 0.893 434 N CB -0.107 38.373 38.487 -0.012 0.000 0.973 434 N HN 0.371 nan 8.380 nan 0.000 0.456 435 R N 1.521 122.036 120.500 0.024 0.000 2.537 435 R HA 0.151 4.527 4.340 0.060 0.000 0.280 435 R C -2.240 174.134 176.300 0.122 0.000 1.058 435 R CA -1.187 54.935 56.100 0.036 0.000 1.057 435 R CB -0.116 30.189 30.300 0.008 0.000 0.973 435 R HN 0.026 nan 8.270 nan 0.000 0.438 436 P HA -0.012 nan 4.420 nan 0.000 0.271 436 P C 0.527 177.895 177.300 0.115 0.000 1.218 436 P CA 0.006 63.189 63.100 0.139 0.000 0.780 436 P CB 0.738 32.480 31.700 0.071 0.000 0.901 437 T N -2.282 112.348 114.554 0.128 0.000 3.065 437 T HA 0.045 4.431 4.350 0.060 0.000 0.252 437 T C 0.884 175.622 174.700 0.062 0.000 1.099 437 T CA 0.035 62.165 62.100 0.050 0.000 1.063 437 T CB -1.021 67.859 68.868 0.020 0.000 0.948 437 T HN 0.567 nan 8.240 nan 0.000 0.506 438 C N 1.173 120.526 119.300 0.087 0.000 2.347 438 C HA 0.773 5.269 4.460 0.060 0.000 0.366 438 C C -2.418 172.619 174.990 0.079 0.000 1.241 438 C CA -2.523 56.544 59.018 0.081 0.000 2.360 438 C CB 0.023 27.817 27.740 0.091 0.000 2.290 438 C HN 0.171 nan 8.230 nan 0.000 0.587 439 P HA 0.310 nan 4.420 nan 0.000 0.269 439 P C -1.237 176.107 177.300 0.072 0.000 1.209 439 P CA 0.317 63.465 63.100 0.080 0.000 0.776 439 P CB 0.014 31.828 31.700 0.189 0.000 0.876 440 Y N 0.607 120.749 120.300 -0.264 0.000 2.386 440 Y HA 0.652 5.238 4.550 0.060 0.000 0.334 440 Y C -1.434 174.123 175.900 -0.571 0.000 1.002 440 Y CA -0.921 57.021 58.100 -0.263 0.000 1.068 440 Y CB 1.431 39.777 38.460 -0.189 0.000 1.203 440 Y HN 0.443 nan 8.280 nan 0.000 0.443 441 H N 3.957 123.003 119.070 -0.040 0.000 2.966 441 H HA 0.500 5.092 4.556 0.061 0.000 0.347 441 H C -1.219 174.032 175.328 -0.129 0.000 1.048 441 H CA -0.778 55.144 56.048 -0.210 0.000 1.295 441 H CB 1.625 31.268 29.762 -0.198 0.000 1.744 441 H HN 0.897 nan 8.280 nan 0.000 0.513 442 N N 0.519 119.146 118.700 -0.121 0.000 3.378 442 N HA 0.179 4.955 4.740 0.060 0.000 0.294 442 N C -1.242 174.037 175.510 -0.385 0.000 1.544 442 N CA -0.951 51.965 53.050 -0.222 0.000 0.872 442 N CB 0.603 39.106 38.487 0.025 0.000 1.670 442 N HN 0.290 nan 8.380 nan 0.000 0.551 443 F N -0.330 119.670 119.950 0.082 0.000 2.641 443 F HA 0.364 4.927 4.527 0.060 0.000 0.302 443 F C 0.402 176.249 175.800 0.078 0.000 1.098 443 F CA -0.329 57.714 58.000 0.070 0.000 1.318 443 F CB 0.148 39.183 39.000 0.059 0.000 1.035 443 F HN 0.149 nan 8.300 nan 0.000 0.551 444 Q N 1.431 121.337 119.800 0.177 0.000 2.327 444 Q HA 0.457 4.833 4.340 0.060 0.000 0.254 444 Q C 0.050 176.125 176.000 0.126 0.000 0.952 444 Q CA -0.197 55.689 55.803 0.138 0.000 0.884 444 Q CB 1.172 29.963 28.738 0.088 0.000 1.224 444 Q HN 0.081 nan 8.270 nan 0.000 0.422 445 R N 1.644 122.211 120.500 0.112 0.000 2.836 445 R HA 0.358 4.734 4.340 0.060 0.000 0.269 445 R C -0.691 175.655 176.300 0.077 0.000 1.010 445 R CA -0.594 55.563 56.100 0.096 0.000 0.930 445 R CB 1.303 31.663 30.300 0.100 0.000 1.218 445 R HN 0.738 nan 8.270 nan 0.000 0.473 446 D N -0.186 120.251 120.400 0.061 0.000 3.496 446 D HA -0.172 4.504 4.640 0.060 0.000 0.238 446 D C 0.365 176.694 176.300 0.049 0.000 1.707 446 D CA 1.879 55.907 54.000 0.046 0.000 1.150 446 D CB -1.046 39.781 40.800 0.044 0.000 0.759 446 D HN 0.890 nan 8.370 nan 0.000 0.936 447 G N -1.339 107.488 108.800 0.045 0.000 2.690 447 G HA2 0.229 4.225 3.960 0.060 0.000 0.686 447 G HA3 0.229 4.225 3.960 0.060 0.000 0.686 447 G C -0.306 174.623 174.900 0.048 0.000 1.277 447 G CA 0.057 45.187 45.100 0.050 0.000 0.799 447 G HN 0.805 nan 8.290 nan 0.000 0.613 448 M N 1.000 120.636 119.600 0.060 0.000 2.249 448 M HA 0.498 5.014 4.480 0.060 0.000 0.340 448 M C 1.103 177.473 176.300 0.117 0.000 1.166 448 M CA 1.083 56.426 55.300 0.072 0.000 1.115 448 M CB -0.394 32.253 32.600 0.077 0.000 1.606 448 M HN 1.579 nan 8.290 nan 0.000 0.448 449 H N 0.788 119.862 119.070 0.006 0.000 2.626 449 H HA -0.196 4.396 4.556 0.059 0.000 0.317 449 H C -0.695 174.624 175.328 -0.016 0.000 1.140 449 H CA 0.944 56.992 56.048 -0.001 0.000 1.134 449 H CB -0.745 29.019 29.762 0.002 0.000 1.486 449 H HN 0.611 nan 8.280 nan 0.000 0.417 450 R N 1.292 121.774 120.500 -0.029 0.000 2.351 450 R HA 0.051 4.427 4.340 0.060 0.000 0.318 450 R C 0.975 177.239 176.300 -0.059 0.000 1.055 450 R CA 0.023 56.110 56.100 -0.021 0.000 0.968 450 R CB 0.244 30.539 30.300 -0.008 0.000 0.974 450 R HN 0.350 nan 8.270 nan 0.000 0.439 451 M N 2.758 122.345 119.600 -0.022 0.000 2.191 451 M HA 0.181 4.697 4.480 0.060 0.000 0.262 451 M C 0.998 177.282 176.300 -0.026 0.000 1.083 451 M CA 1.202 56.488 55.300 -0.024 0.000 1.154 451 M CB -0.951 31.651 32.600 0.004 0.000 1.344 451 M HN 0.714 nan 8.290 nan 0.000 0.431 452 G N 1.487 110.279 108.800 -0.013 0.000 2.365 452 G HA2 0.407 4.404 3.960 0.060 0.000 0.249 452 G HA3 0.407 4.404 3.960 0.060 0.000 0.249 452 G C -0.435 174.451 174.900 -0.024 0.000 1.288 452 G CA -0.398 44.687 45.100 -0.025 0.000 0.887 452 G HN 0.328 nan 8.290 nan 0.000 0.524 453 I N 2.807 123.357 120.570 -0.034 0.000 2.347 453 I HA 0.095 4.301 4.170 0.060 0.000 0.283 453 I C -0.300 175.800 176.117 -0.027 0.000 1.058 453 I CA -0.550 60.735 61.300 -0.025 0.000 1.202 453 I CB 0.884 38.869 38.000 -0.025 0.000 1.386 453 I HN 0.367 nan 8.210 nan 0.000 0.475 454 D N 4.681 125.071 120.400 -0.016 0.000 2.383 454 D HA 0.031 4.707 4.640 0.060 0.000 0.252 454 D C 1.281 177.580 176.300 -0.003 0.000 1.166 454 D CA 0.316 54.306 54.000 -0.015 0.000 0.879 454 D CB 1.695 42.496 40.800 0.002 0.000 1.164 454 D HN 0.551 nan 8.370 nan 0.000 0.462 455 T N -0.620 113.928 114.554 -0.010 0.000 3.044 455 T HA -0.075 4.311 4.350 0.060 0.000 0.250 455 T C 0.878 175.585 174.700 0.011 0.000 1.081 455 T CA -0.517 61.582 62.100 -0.001 0.000 1.040 455 T CB 0.161 69.021 68.868 -0.014 0.000 0.962 455 T HN 0.130 nan 8.240 nan 0.000 0.506 456 N N 3.427 122.134 118.700 0.013 0.000 2.301 456 N HA 0.051 4.827 4.740 0.060 0.000 0.267 456 N C -1.710 173.842 175.510 0.071 0.000 1.304 456 N CA -1.304 51.769 53.050 0.038 0.000 0.851 456 N CB 1.324 39.831 38.487 0.035 0.000 1.070 456 N HN 0.091 nan 8.380 nan 0.000 0.483 457 P HA -0.021 nan 4.420 nan 0.000 0.221 457 P C -0.600 176.771 177.300 0.118 0.000 1.145 457 P CA 0.947 64.097 63.100 0.084 0.000 0.795 457 P CB 0.235 31.979 31.700 0.074 0.000 0.775 458 A N 0.587 123.475 122.820 0.112 0.000 2.324 458 A HA 0.414 4.770 4.320 0.060 0.000 0.330 458 A C 0.366 178.085 177.584 0.225 0.000 1.165 458 A CA -0.692 51.387 52.037 0.070 0.000 0.813 458 A CB 0.141 18.985 19.000 -0.259 0.000 1.197 458 A HN 0.242 nan 8.150 nan 0.000 0.484 459 N N 0.407 119.287 118.700 0.300 0.000 2.401 459 N HA 0.386 5.162 4.740 0.060 0.000 0.264 459 N C -0.872 174.837 175.510 0.331 0.000 1.238 459 N CA -0.369 52.925 53.050 0.407 0.000 0.889 459 N CB 0.226 38.887 38.487 0.291 0.000 1.196 459 N HN 0.691 nan 8.380 nan 0.000 0.511 460 Y N -1.327 118.858 120.300 -0.191 0.000 2.609 460 Y HA 0.649 5.235 4.550 0.060 0.000 0.336 460 Y C -1.513 173.777 175.900 -1.016 0.000 1.129 460 Y CA -1.380 56.430 58.100 -0.484 0.000 1.040 460 Y CB 1.029 39.366 38.460 -0.205 0.000 1.310 460 Y HN 0.095 nan 8.280 nan 0.000 0.460 461 E N 0.885 120.585 120.200 -0.834 0.000 2.383 461 E HA 0.639 5.026 4.350 0.060 0.000 0.275 461 E C -3.164 173.319 176.600 -0.194 0.000 0.918 461 E CA -2.087 53.940 56.400 -0.621 0.000 0.764 461 E CB 1.591 30.871 29.700 -0.701 0.000 1.252 461 E HN 0.566 nan 8.360 nan 0.000 0.449 462 P HA 0.232 nan 4.420 nan 0.000 0.271 462 P C -1.263 175.964 177.300 -0.122 0.000 1.216 462 P CA -0.337 62.686 63.100 -0.128 0.000 0.771 462 P CB 0.396 32.061 31.700 -0.058 0.000 0.864 463 N N -0.910 117.643 118.700 -0.244 0.000 2.265 463 N HA 0.336 5.113 4.740 0.060 0.000 0.300 463 N C 0.344 175.796 175.510 -0.096 0.000 1.148 463 N CA -0.762 52.151 53.050 -0.229 0.000 0.772 463 N CB 1.509 39.566 38.487 -0.718 0.000 1.434 463 N HN 0.185 nan 8.380 nan 0.000 0.481 464 S N 0.664 116.359 115.700 -0.008 0.000 2.497 464 S HA 0.001 4.507 4.470 0.060 0.000 0.218 464 S C 1.508 176.121 174.600 0.021 0.000 1.023 464 S CA 0.002 58.203 58.200 0.001 0.000 0.913 464 S CB -0.780 62.433 63.200 0.021 0.000 0.800 464 S HN 0.714 nan 8.310 nan 0.000 0.505 465 I N -0.941 119.651 120.570 0.036 0.000 3.111 465 I HA 0.274 4.481 4.170 0.060 0.000 0.272 465 I C 1.148 177.300 176.117 0.059 0.000 1.268 465 I CA 1.014 62.349 61.300 0.058 0.000 1.467 465 I CB -0.324 37.732 38.000 0.093 0.000 1.087 465 I HN 0.156 nan 8.210 nan 0.000 0.467 466 N N 1.386 120.119 118.700 0.055 0.000 2.351 466 N HA 0.047 4.823 4.740 0.060 0.000 0.254 466 N C -0.102 175.523 175.510 0.192 0.000 1.241 466 N CA -0.067 53.057 53.050 0.124 0.000 0.883 466 N CB -0.068 38.504 38.487 0.143 0.000 1.202 466 N HN 0.193 nan 8.380 nan 0.000 0.512 467 D N 0.830 121.289 120.400 0.097 0.000 2.751 467 D HA -0.265 4.411 4.640 0.060 0.000 0.233 467 D C -0.107 176.083 176.300 -0.184 0.000 1.149 467 D CA 1.091 55.107 54.000 0.027 0.000 0.682 467 D CB -1.329 39.566 40.800 0.159 0.000 1.068 467 D HN 0.520 nan 8.370 nan 0.000 0.429 468 N N -1.587 117.042 118.700 -0.118 0.000 2.741 468 N HA -0.245 4.531 4.740 0.060 0.000 0.251 468 N C -0.866 174.579 175.510 -0.108 0.000 1.112 468 N CA 1.433 54.385 53.050 -0.163 0.000 0.750 468 N CB -1.306 37.043 38.487 -0.230 0.000 1.119 468 N HN 0.547 nan 8.380 nan 0.000 0.561 469 W N 0.708 122.060 121.300 0.085 0.000 2.449 469 W HA 0.463 5.159 4.660 0.060 0.000 0.331 469 W C -1.684 174.890 176.519 0.092 0.000 1.119 469 W CA -1.849 55.533 57.345 0.062 0.000 1.240 469 W CB 0.776 30.223 29.460 -0.021 0.000 1.251 469 W HN -0.042 nan 8.180 nan 0.000 0.576 470 P HA 0.107 nan 4.420 nan 0.000 0.271 470 P C -0.694 176.766 177.300 0.267 0.000 1.216 470 P CA 0.082 63.327 63.100 0.241 0.000 0.776 470 P CB 0.821 32.509 31.700 -0.020 0.000 0.881 471 R N 1.981 122.623 120.500 0.237 0.000 2.428 471 R HA 0.290 4.666 4.340 0.060 0.000 0.294 471 R C 0.410 176.755 176.300 0.076 0.000 1.000 471 R CA -0.815 55.295 56.100 0.017 0.000 0.960 471 R CB 0.960 31.075 30.300 -0.308 0.000 1.076 471 R HN 0.507 nan 8.270 nan 0.000 0.475 472 E N 0.949 121.183 120.200 0.057 0.000 2.492 472 E HA -0.050 4.336 4.350 0.060 0.000 0.266 472 E C -0.477 176.151 176.600 0.047 0.000 1.047 472 E CA 0.941 57.378 56.400 0.062 0.000 0.968 472 E CB 0.504 30.227 29.700 0.039 0.000 0.960 472 E HN 0.367 nan 8.360 nan 0.000 0.452 473 T N 3.866 118.457 114.554 0.062 0.000 2.841 473 T HA 0.334 4.720 4.350 0.060 0.000 0.285 473 T C -2.417 172.308 174.700 0.042 0.000 0.991 473 T CA -1.558 60.575 62.100 0.054 0.000 0.966 473 T CB 1.486 70.397 68.868 0.073 0.000 0.962 473 T HN 0.231 nan 8.240 nan 0.000 0.438 474 P HA 0.195 nan 4.420 nan 0.000 0.268 474 P C -2.427 174.880 177.300 0.011 0.000 1.208 474 P CA -1.013 62.095 63.100 0.013 0.000 0.777 474 P CB -0.360 31.343 31.700 0.005 0.000 0.875 475 P HA 0.313 nan 4.420 nan 0.000 0.270 475 P C 0.066 177.356 177.300 -0.017 0.000 1.223 475 P CA 0.300 63.386 63.100 -0.022 0.000 0.785 475 P CB 0.503 32.169 31.700 -0.056 0.000 0.923 476 G N -0.112 108.676 108.800 -0.020 0.000 2.441 476 G HA2 0.360 4.356 3.960 0.060 0.000 0.294 476 G HA3 0.360 4.356 3.960 0.060 0.000 0.294 476 G C -2.619 172.271 174.900 -0.016 0.000 1.393 476 G CA -0.751 44.340 45.100 -0.014 0.000 0.796 476 G HN 0.110 nan 8.290 nan 0.000 0.494 477 P HA 0.053 nan 4.420 nan 0.000 0.218 477 P C 0.160 177.455 177.300 -0.007 0.000 1.148 477 P CA 1.328 64.420 63.100 -0.014 0.000 0.822 477 P CB 0.106 31.800 31.700 -0.010 0.000 0.784 478 K N -2.738 117.664 120.400 0.004 0.000 2.532 478 K HA 0.396 4.752 4.320 0.060 0.000 0.265 478 K C -0.336 176.279 176.600 0.026 0.000 0.948 478 K CA -0.886 55.410 56.287 0.015 0.000 0.842 478 K CB 1.621 34.132 32.500 0.019 0.000 1.392 478 K HN -0.354 nan 8.250 nan 0.000 0.436 479 R N -0.962 119.561 120.500 0.038 0.000 3.875 479 R HA -0.126 4.251 4.340 0.060 0.000 0.321 479 R C 0.150 176.480 176.300 0.050 0.000 1.196 479 R CA 1.263 57.393 56.100 0.049 0.000 0.868 479 R CB -2.342 27.985 30.300 0.046 0.000 1.333 479 R HN 1.048 nan 8.270 nan 0.000 0.522 480 G N -0.758 108.066 108.800 0.041 0.000 2.477 480 G HA2 0.581 4.577 3.960 0.060 0.000 0.304 480 G HA3 0.581 4.577 3.960 0.060 0.000 0.304 480 G C 0.415 175.349 174.900 0.057 0.000 1.175 480 G CA 0.094 45.216 45.100 0.037 0.000 0.907 480 G HN 0.260 nan 8.290 nan 0.000 0.509 481 G N -0.979 107.856 108.800 0.058 0.000 2.554 481 G HA2 0.350 4.346 3.960 0.060 0.000 0.238 481 G HA3 0.350 4.346 3.960 0.060 0.000 0.238 481 G C -0.425 174.531 174.900 0.095 0.000 1.259 481 G CA -0.475 44.679 45.100 0.091 0.000 0.843 481 G HN 0.463 nan 8.290 nan 0.000 0.582 482 F N 0.742 120.706 119.950 0.024 0.000 2.543 482 F HA 0.307 4.871 4.527 0.061 0.000 0.375 482 F C 0.673 176.487 175.800 0.024 0.000 1.075 482 F CA 0.052 58.062 58.000 0.017 0.000 1.225 482 F CB 0.698 39.711 39.000 0.021 0.000 1.099 482 F HN 0.463 nan 8.300 nan 0.000 0.561 483 E N 4.112 123.970 120.200 -0.570 0.000 2.234 483 E HA 0.336 4.722 4.350 0.060 0.000 0.266 483 E C -1.089 175.191 176.600 -0.533 0.000 0.877 483 E CA -0.808 55.399 56.400 -0.322 0.000 0.758 483 E CB 1.505 31.097 29.700 -0.180 0.000 1.170 483 E HN 0.609 nan 8.360 nan 0.000 0.415 484 S N 2.357 117.960 115.700 -0.161 0.000 2.576 484 S HA 0.031 4.537 4.470 0.060 0.000 0.276 484 S C -0.557 174.027 174.600 -0.026 0.000 1.339 484 S CA -0.419 57.761 58.200 -0.034 0.000 1.039 484 S CB 0.230 63.542 63.200 0.186 0.000 0.902 484 S HN 0.486 nan 8.310 nan 0.000 0.516 485 Y N 2.219 122.451 120.300 -0.112 0.000 2.620 485 Y HA 0.009 4.595 4.550 0.060 0.000 0.330 485 Y C 0.824 176.701 175.900 -0.037 0.000 1.186 485 Y CA 0.047 58.092 58.100 -0.092 0.000 1.467 485 Y CB 0.168 38.570 38.460 -0.097 0.000 1.262 485 Y HN 0.584 nan 8.280 nan 0.000 0.550 486 Q N 5.324 124.748 119.800 -0.628 0.000 3.223 486 Q HA -0.003 4.373 4.340 0.060 0.000 0.299 486 Q C -0.182 175.486 176.000 -0.552 0.000 1.385 486 Q CA 0.020 55.552 55.803 -0.452 0.000 0.942 486 Q CB -0.236 28.316 28.738 -0.310 0.000 1.748 486 Q HN 0.655 nan 8.270 nan 0.000 0.523 487 E N 1.462 121.421 120.200 -0.402 0.000 2.392 487 E HA 0.012 4.398 4.350 0.060 0.000 0.264 487 E C -0.124 176.429 176.600 -0.078 0.000 1.024 487 E CA -0.580 55.715 56.400 -0.174 0.000 0.903 487 E CB 0.664 30.415 29.700 0.086 0.000 0.963 487 E HN 0.150 nan 8.360 nan 0.000 0.432 488 R N 3.076 123.558 120.500 -0.031 0.000 2.401 488 R HA 0.179 4.555 4.340 0.060 0.000 0.299 488 R C -1.563 174.757 176.300 0.032 0.000 1.064 488 R CA -0.162 55.937 56.100 -0.001 0.000 1.000 488 R CB 0.650 30.957 30.300 0.012 0.000 0.973 488 R HN 0.251 nan 8.270 nan 0.000 0.438 489 V N 4.849 124.775 119.914 0.020 0.000 2.495 489 V HA 0.486 4.642 4.120 0.060 0.000 0.298 489 V C -0.455 175.650 176.094 0.018 0.000 1.031 489 V CA -0.643 61.673 62.300 0.027 0.000 0.871 489 V CB 1.451 33.287 31.823 0.021 0.000 0.988 489 V HN 0.900 nan 8.190 nan 0.000 0.432 490 E N 2.732 122.944 120.200 0.020 0.000 2.307 490 E HA 0.640 5.026 4.350 0.060 0.000 0.280 490 E C -0.436 176.168 176.600 0.006 0.000 0.900 490 E CA -0.011 56.396 56.400 0.011 0.000 0.790 490 E CB 1.957 31.664 29.700 0.012 0.000 1.261 490 E HN 1.028 nan 8.360 nan 0.000 0.405 491 G N 2.706 111.505 108.800 -0.002 0.000 2.343 491 G HA2 0.059 4.055 3.960 0.060 0.000 0.289 491 G HA3 0.059 4.055 3.960 0.060 0.000 0.289 491 G C -1.491 173.401 174.900 -0.012 0.000 1.295 491 G CA -0.966 44.129 45.100 -0.008 0.000 0.869 491 G HN 0.434 nan 8.290 nan 0.000 0.522 492 N N 0.356 119.046 118.700 -0.017 0.000 2.476 492 N HA 0.346 5.122 4.740 0.060 0.000 0.275 492 N C -0.207 175.289 175.510 -0.024 0.000 1.190 492 N CA -0.355 52.684 53.050 -0.019 0.000 0.977 492 N CB 1.017 39.491 38.487 -0.020 0.000 1.200 492 N HN 0.504 nan 8.380 nan 0.000 0.515 493 K N 0.916 121.302 120.400 -0.024 0.000 2.315 493 K HA 0.145 4.501 4.320 0.060 0.000 0.281 493 K C -0.272 176.305 176.600 -0.037 0.000 1.086 493 K CA -0.058 56.211 56.287 -0.030 0.000 1.042 493 K CB -0.280 32.204 32.500 -0.028 0.000 0.949 493 K HN 0.351 nan 8.250 nan 0.000 0.450 494 V N 0.255 120.142 119.914 -0.045 0.000 2.789 494 V HA 0.456 4.613 4.120 0.060 0.000 0.311 494 V C -0.442 175.611 176.094 -0.068 0.000 1.073 494 V CA -1.350 60.919 62.300 -0.052 0.000 0.921 494 V CB 1.987 33.780 31.823 -0.049 0.000 1.009 494 V HN 0.601 nan 8.190 nan 0.000 0.426 495 R N 2.580 123.036 120.500 -0.073 0.000 2.391 495 R HA 0.595 4.971 4.340 0.060 0.000 0.310 495 R C -0.428 175.826 176.300 -0.076 0.000 1.174 495 R CA -0.091 55.954 56.100 -0.091 0.000 1.118 495 R CB 0.670 30.903 30.300 -0.112 0.000 1.134 495 R HN 0.947 nan 8.270 nan 0.000 0.524 496 E N 2.078 122.229 120.200 -0.081 0.000 2.335 496 E HA 0.225 4.611 4.350 0.060 0.000 0.280 496 E C -1.325 175.210 176.600 -0.108 0.000 0.918 496 E CA -0.992 55.363 56.400 -0.076 0.000 0.765 496 E CB 1.569 31.229 29.700 -0.066 0.000 1.218 496 E HN 0.143 nan 8.360 nan 0.000 0.425 497 R N 1.651 122.092 120.500 -0.098 0.000 2.390 497 R HA 0.262 4.638 4.340 0.060 0.000 0.291 497 R C -0.580 175.606 176.300 -0.190 0.000 1.070 497 R CA 0.013 56.019 56.100 -0.157 0.000 1.014 497 R CB 1.328 31.595 30.300 -0.055 0.000 1.007 497 R HN 0.392 nan 8.270 nan 0.000 0.466 498 S N 4.647 120.118 115.700 -0.380 0.000 2.533 498 S HA 0.141 4.647 4.470 0.060 0.000 0.282 498 S C -1.553 173.007 174.600 -0.067 0.000 1.304 498 S CA -1.304 56.742 58.200 -0.258 0.000 1.063 498 S CB 0.707 63.670 63.200 -0.394 0.000 0.881 498 S HN 0.541 nan 8.310 nan 0.000 0.493 499 P HA -0.121 nan 4.420 nan 0.000 0.217 499 P C 1.562 178.910 177.300 0.080 0.000 1.148 499 P CA 1.306 64.423 63.100 0.029 0.000 0.828 499 P CB -0.156 31.551 31.700 0.012 0.000 0.783 500 S N -2.003 113.782 115.700 0.141 0.000 2.469 500 S HA -0.124 4.382 4.470 0.060 0.000 0.238 500 S C 1.461 176.242 174.600 0.302 0.000 0.998 500 S CA 0.861 59.184 58.200 0.205 0.000 0.957 500 S CB -1.365 61.990 63.200 0.258 0.000 0.764 500 S HN -0.041 nan 8.310 nan 0.000 0.514 501 F N 2.057 121.997 119.950 -0.017 0.000 2.789 501 F HA 0.401 4.964 4.527 0.060 0.000 0.300 501 F C 1.995 177.719 175.800 -0.126 0.000 1.132 501 F CA -0.827 57.158 58.000 -0.026 0.000 1.404 501 F CB -0.630 38.389 39.000 0.031 0.000 1.114 501 F HN 0.358 nan 8.300 nan 0.000 0.584 502 G N 0.400 109.191 108.800 -0.016 0.000 3.530 502 G HA2 0.069 4.065 3.960 0.060 0.000 0.269 502 G HA3 0.069 4.065 3.960 0.060 0.000 0.269 502 G C 0.005 174.450 174.900 -0.757 0.000 1.314 502 G CA 0.113 45.017 45.100 -0.327 0.000 1.441 502 G HN 0.047 nan 8.290 nan 0.000 0.595 503 E N 0.105 119.815 120.200 -0.817 0.000 2.246 503 E HA 0.326 4.712 4.350 0.060 0.000 0.266 503 E C -0.828 175.359 176.600 -0.689 0.000 0.880 503 E CA -0.784 55.222 56.400 -0.658 0.000 0.762 503 E CB 1.504 31.061 29.700 -0.237 0.000 1.180 503 E HN 0.212 nan 8.360 nan 0.000 0.416 504 Y N 2.738 122.812 120.300 -0.376 0.000 2.426 504 Y HA 0.190 4.776 4.550 0.061 0.000 0.249 504 Y C 0.723 176.345 175.900 -0.463 0.000 1.103 504 Y CA -0.070 57.708 58.100 -0.537 0.000 1.256 504 Y CB 0.428 38.425 38.460 -0.771 0.000 1.208 504 Y HN 0.437 nan 8.280 nan 0.000 0.519 505 Y N -1.460 118.926 120.300 0.144 0.000 2.535 505 Y HA 0.077 4.663 4.550 0.060 0.000 0.264 505 Y C 2.444 178.403 175.900 0.097 0.000 1.087 505 Y CA 0.166 58.343 58.100 0.128 0.000 1.285 505 Y CB -0.438 38.102 38.460 0.133 0.000 1.200 505 Y HN 0.050 nan 8.280 nan 0.000 0.514 506 S N -0.583 115.247 115.700 0.217 0.000 2.383 506 S HA -0.197 4.309 4.470 0.060 0.000 0.227 506 S C 1.488 176.149 174.600 0.101 0.000 1.026 506 S CA 1.674 59.977 58.200 0.171 0.000 0.981 506 S CB -0.532 62.771 63.200 0.173 0.000 0.818 506 S HN 0.442 nan 8.310 nan 0.000 0.472 507 H N 2.628 121.614 119.070 -0.141 0.000 2.333 507 H HA 0.212 4.804 4.556 0.060 0.000 0.302 507 H C -0.600 174.532 175.328 -0.327 0.000 1.075 507 H CA 1.335 57.157 56.048 -0.377 0.000 1.348 507 H CB -1.650 27.669 29.762 -0.738 0.000 1.393 507 H HN 0.375 nan 8.280 nan 0.000 0.509 508 P HA -0.192 nan 4.420 nan 0.000 0.216 508 P C 1.455 178.937 177.300 0.304 0.000 1.154 508 P CA 1.789 65.042 63.100 0.255 0.000 0.865 508 P CB 0.100 31.971 31.700 0.286 0.000 0.789 509 R N -0.569 120.056 120.500 0.208 0.000 2.066 509 R HA -0.118 4.258 4.340 0.060 0.000 0.232 509 R C 2.170 178.592 176.300 0.203 0.000 1.131 509 R CA 1.170 57.394 56.100 0.208 0.000 0.955 509 R CB -1.123 29.264 30.300 0.144 0.000 0.851 509 R HN 0.052 nan 8.270 nan 0.000 0.432 510 L N 0.531 121.814 121.223 0.100 0.000 2.012 510 L HA -0.162 4.215 4.340 0.060 0.000 0.210 510 L C 2.013 178.930 176.870 0.078 0.000 1.073 510 L CA 1.799 56.660 54.840 0.035 0.000 0.748 510 L CB -0.751 41.251 42.059 -0.096 0.000 0.891 510 L HN 0.256 nan 8.230 nan 0.000 0.431 511 F N -0.663 119.307 119.950 0.033 0.000 2.069 511 F HA -0.306 4.258 4.527 0.061 0.000 0.298 511 F C 2.344 178.149 175.800 0.009 0.000 1.113 511 F CA 2.307 60.315 58.000 0.014 0.000 1.214 511 F CB -0.666 38.380 39.000 0.077 0.000 0.978 511 F HN 0.408 nan 8.300 nan 0.000 0.474 512 W N 1.338 122.611 121.300 -0.044 0.000 2.338 512 W HA -0.223 4.473 4.660 0.060 0.000 0.304 512 W C 1.562 177.953 176.519 -0.214 0.000 1.212 512 W CA 1.637 58.905 57.345 -0.128 0.000 1.264 512 W CB -0.624 28.859 29.460 0.037 0.000 1.142 512 W HN 0.107 nan 8.180 nan 0.000 0.512 513 L N 1.051 122.188 121.223 -0.143 0.000 2.478 513 L HA -0.090 4.286 4.340 0.060 0.000 0.223 513 L C 2.320 178.995 176.870 -0.325 0.000 1.140 513 L CA 0.782 55.470 54.840 -0.253 0.000 0.842 513 L CB -0.563 41.472 42.059 -0.041 0.000 0.953 513 L HN -0.179 nan 8.230 nan 0.000 0.452 514 S N -1.431 114.053 115.700 -0.360 0.000 2.558 514 S HA 0.063 4.569 4.470 0.060 0.000 0.217 514 S C 0.728 175.047 174.600 -0.469 0.000 0.975 514 S CA 0.071 58.060 58.200 -0.351 0.000 0.912 514 S CB 0.045 63.068 63.200 -0.295 0.000 0.776 514 S HN 0.276 nan 8.310 nan 0.000 0.526 515 Q N 2.310 121.728 119.800 -0.635 0.000 2.259 515 Q HA 0.285 4.661 4.340 0.060 0.000 0.246 515 Q C 0.635 176.248 176.000 -0.645 0.000 0.920 515 Q CA -0.089 55.302 55.803 -0.687 0.000 0.895 515 Q CB 0.521 28.783 28.738 -0.794 0.000 1.220 515 Q HN 0.435 nan 8.270 nan 0.000 0.439 516 T N -1.496 112.634 114.554 -0.706 0.000 2.701 516 T HA 0.167 4.553 4.350 0.060 0.000 0.303 516 T C -1.753 172.488 174.700 -0.765 0.000 1.030 516 T CA -1.239 60.405 62.100 -0.760 0.000 1.010 516 T CB 0.268 68.412 68.868 -1.206 0.000 1.007 516 T HN 0.252 nan 8.240 nan 0.000 0.532 517 P HA 0.059 nan 4.420 nan 0.000 0.221 517 P C 1.309 178.404 177.300 -0.342 0.000 1.150 517 P CA 0.639 63.513 63.100 -0.376 0.000 0.800 517 P CB -0.224 31.372 31.700 -0.173 0.000 0.787 518 F N -0.196 119.545 119.950 -0.348 0.000 2.259 518 F HA 0.062 4.625 4.527 0.060 0.000 0.298 518 F C 1.788 177.224 175.800 -0.607 0.000 1.088 518 F CA 0.852 58.574 58.000 -0.464 0.000 1.358 518 F CB -1.561 37.132 39.000 -0.513 0.000 1.040 518 F HN -0.122 nan 8.300 nan 0.000 0.505 519 E N 0.503 120.144 120.200 -0.932 0.000 2.106 519 E HA -0.193 4.193 4.350 0.060 0.000 0.192 519 E C 2.205 178.617 176.600 -0.312 0.000 0.984 519 E CA 1.270 57.340 56.400 -0.550 0.000 0.806 519 E CB -0.241 29.089 29.700 -0.617 0.000 0.750 519 E HN 0.622 nan 8.360 nan 0.000 0.458 520 Q N 0.275 119.804 119.800 -0.452 0.000 2.084 520 Q HA -0.207 4.169 4.340 0.060 0.000 0.202 520 Q C 2.241 178.270 176.000 0.048 0.000 0.978 520 Q CA 1.303 56.871 55.803 -0.392 0.000 0.844 520 Q CB -0.137 28.083 28.738 -0.864 0.000 0.898 520 Q HN -0.006 nan 8.270 nan 0.000 0.426 521 R N 0.543 121.044 120.500 0.001 0.000 2.083 521 R HA -0.169 4.207 4.340 0.060 0.000 0.237 521 R C 1.663 178.145 176.300 0.305 0.000 1.137 521 R CA 2.002 58.194 56.100 0.154 0.000 0.951 521 R CB -0.622 29.745 30.300 0.112 0.000 0.851 521 R HN 0.482 nan 8.270 nan 0.000 0.434 522 H N -0.724 118.433 119.070 0.146 0.000 2.387 522 H HA -0.041 4.552 4.556 0.061 0.000 0.299 522 H C 2.072 177.511 175.328 0.184 0.000 1.090 522 H CA 1.228 57.377 56.048 0.169 0.000 1.332 522 H CB -0.013 29.853 29.762 0.172 0.000 1.386 522 H HN 0.196 nan 8.280 nan 0.000 0.516 523 I N 0.158 120.946 120.570 0.362 0.000 2.142 523 I HA -0.269 3.937 4.170 0.060 0.000 0.240 523 I C 2.405 178.805 176.117 0.472 0.000 1.078 523 I CA 0.865 62.411 61.300 0.410 0.000 1.343 523 I CB -0.236 38.103 38.000 0.565 0.000 1.046 523 I HN 0.069 nan 8.210 nan 0.000 0.405 524 V N 0.994 121.184 119.914 0.459 0.000 2.324 524 V HA -0.338 3.818 4.120 0.060 0.000 0.250 524 V C 2.003 178.270 176.094 0.289 0.000 1.060 524 V CA 2.178 64.694 62.300 0.359 0.000 1.042 524 V CB -0.665 31.328 31.823 0.284 0.000 0.650 524 V HN 0.440 nan 8.190 nan 0.000 0.450 525 D N 0.044 120.595 120.400 0.251 0.000 2.183 525 D HA -0.050 4.627 4.640 0.060 0.000 0.203 525 D C 2.161 178.525 176.300 0.107 0.000 0.969 525 D CA 1.350 55.460 54.000 0.183 0.000 0.842 525 D CB -0.483 40.425 40.800 0.181 0.000 0.957 525 D HN 0.481 nan 8.370 nan 0.000 0.484 526 G N 0.289 109.127 108.800 0.064 0.000 2.433 526 G HA2 -0.254 3.742 3.960 0.060 0.000 0.216 526 G HA3 -0.254 3.742 3.960 0.060 0.000 0.216 526 G C 1.441 176.314 174.900 -0.044 0.000 1.186 526 G CA 0.223 45.261 45.100 -0.103 0.000 0.779 526 G HN 0.174 nan 8.290 nan 0.000 0.543 527 F N 1.711 121.685 119.950 0.039 0.000 2.171 527 F HA -0.057 4.506 4.527 0.061 0.000 0.300 527 F C 3.145 178.852 175.800 -0.156 0.000 1.090 527 F CA 1.523 59.477 58.000 -0.076 0.000 1.293 527 F CB -0.231 38.730 39.000 -0.066 0.000 1.013 527 F HN 0.083 nan 8.300 nan 0.000 0.486 528 S N -0.061 115.727 115.700 0.148 0.000 2.355 528 S HA -0.200 4.306 4.470 0.060 0.000 0.222 528 S C 1.865 176.489 174.600 0.040 0.000 1.031 528 S CA 1.233 59.472 58.200 0.065 0.000 0.993 528 S CB -0.777 62.483 63.200 0.099 0.000 0.859 528 S HN 0.383 nan 8.310 nan 0.000 0.453 529 F N 2.704 122.607 119.950 -0.078 0.000 2.069 529 F HA -0.141 4.422 4.527 0.060 0.000 0.298 529 F C 2.395 178.125 175.800 -0.116 0.000 1.113 529 F CA 1.639 59.584 58.000 -0.091 0.000 1.214 529 F CB -0.353 38.540 39.000 -0.178 0.000 0.978 529 F HN 0.134 nan 8.300 nan 0.000 0.474 530 E N 0.109 120.342 120.200 0.055 0.000 2.058 530 E HA -0.212 4.174 4.350 0.060 0.000 0.194 530 E C 2.216 178.658 176.600 -0.262 0.000 0.997 530 E CA 1.213 57.604 56.400 -0.016 0.000 0.801 530 E CB -0.498 29.299 29.700 0.163 0.000 0.746 530 E HN 0.326 nan 8.360 nan 0.000 0.450 531 L N 1.312 122.280 121.223 -0.425 0.000 2.141 531 L HA -0.133 4.243 4.340 0.060 0.000 0.209 531 L C 2.701 179.423 176.870 -0.247 0.000 1.094 531 L CA 1.758 56.333 54.840 -0.442 0.000 0.763 531 L CB -1.477 40.340 42.059 -0.404 0.000 0.908 531 L HN 0.127 nan 8.230 nan 0.000 0.437 532 S N -1.129 114.442 115.700 -0.215 0.000 2.440 532 S HA -0.175 4.332 4.470 0.060 0.000 0.238 532 S C 1.740 176.232 174.600 -0.180 0.000 1.010 532 S CA 0.850 58.941 58.200 -0.181 0.000 0.972 532 S CB -0.183 62.899 63.200 -0.196 0.000 0.774 532 S HN 0.276 nan 8.310 nan 0.000 0.501 533 K N 1.064 121.341 120.400 -0.205 0.000 2.426 533 K HA 0.339 4.695 4.320 0.060 0.000 0.193 533 K C 0.017 176.617 176.600 0.001 0.000 1.028 533 K CA -0.027 56.193 56.287 -0.110 0.000 1.047 533 K CB -0.148 32.284 32.500 -0.113 0.000 0.821 533 K HN 0.340 nan 8.250 nan 0.000 0.513 534 V N 2.241 122.140 119.914 -0.026 0.000 2.439 534 V HA -0.007 4.149 4.120 0.060 0.000 0.271 534 V C 1.728 177.812 176.094 -0.016 0.000 1.040 534 V CA -0.047 62.262 62.300 0.015 0.000 1.002 534 V CB 1.251 33.056 31.823 -0.030 0.000 1.000 534 V HN -0.127 nan 8.190 nan 0.000 0.477 535 V N 5.226 125.150 119.914 0.017 0.000 2.453 535 V HA -0.031 4.125 4.120 0.060 0.000 0.247 535 V C 1.289 177.368 176.094 -0.026 0.000 1.048 535 V CA 1.243 63.547 62.300 0.007 0.000 1.049 535 V CB -0.467 31.377 31.823 0.035 0.000 0.672 535 V HN 0.762 nan 8.190 nan 0.000 0.457 536 R N 0.809 121.266 120.500 -0.073 0.000 2.220 536 R HA 0.211 4.587 4.340 0.060 0.000 0.340 536 R C -1.810 174.363 176.300 -0.212 0.000 1.076 536 R CA -1.490 54.534 56.100 -0.128 0.000 0.920 536 R CB 0.692 30.843 30.300 -0.249 0.000 1.062 536 R HN 0.222 nan 8.270 nan 0.000 0.469 537 P HA -0.200 nan 4.420 nan 0.000 0.218 537 P C 0.767 178.031 177.300 -0.060 0.000 1.149 537 P CA 1.089 64.156 63.100 -0.054 0.000 0.817 537 P CB 0.011 31.719 31.700 0.013 0.000 0.785 538 Y N -1.109 119.194 120.300 0.005 0.000 2.256 538 Y HA -0.133 4.454 4.550 0.060 0.000 0.288 538 Y C 1.906 177.816 175.900 0.016 0.000 1.155 538 Y CA 0.803 58.907 58.100 0.006 0.000 1.203 538 Y CB -1.830 36.634 38.460 0.006 0.000 0.980 538 Y HN -0.105 nan 8.280 nan 0.000 0.530 539 I N 0.942 121.111 120.570 -0.668 0.000 2.226 539 I HA -0.274 3.933 4.170 0.060 0.000 0.245 539 I C 2.563 178.607 176.117 -0.121 0.000 1.100 539 I CA 1.575 62.665 61.300 -0.350 0.000 1.374 539 I CB -0.411 37.370 38.000 -0.365 0.000 1.057 539 I HN 0.199 nan 8.210 nan 0.000 0.413 540 R N 0.661 121.078 120.500 -0.139 0.000 2.096 540 R HA -0.170 4.206 4.340 0.060 0.000 0.235 540 R C 2.125 178.383 176.300 -0.071 0.000 1.127 540 R CA 1.372 57.401 56.100 -0.119 0.000 0.968 540 R CB -0.385 29.841 30.300 -0.123 0.000 0.861 540 R HN 0.468 nan 8.270 nan 0.000 0.440 541 E N 0.559 120.739 120.200 -0.034 0.000 2.051 541 E HA -0.155 4.232 4.350 0.060 0.000 0.192 541 E C 2.132 178.742 176.600 0.017 0.000 0.991 541 E CA 1.065 57.465 56.400 -0.001 0.000 0.799 541 E CB 0.005 29.726 29.700 0.035 0.000 0.748 541 E HN 0.268 nan 8.360 nan 0.000 0.449 542 R N 0.274 120.801 120.500 0.046 0.000 2.096 542 R HA -0.097 4.279 4.340 0.060 0.000 0.235 542 R C 2.386 178.721 176.300 0.057 0.000 1.127 542 R CA 0.952 57.092 56.100 0.067 0.000 0.968 542 R CB -0.234 30.127 30.300 0.101 0.000 0.861 542 R HN 0.058 nan 8.270 nan 0.000 0.440 543 V N 0.378 120.321 119.914 0.049 0.000 2.307 543 V HA -0.212 3.944 4.120 0.060 0.000 0.245 543 V C 2.336 178.419 176.094 -0.019 0.000 1.045 543 V CA 1.574 63.914 62.300 0.066 0.000 1.024 543 V CB -0.343 31.537 31.823 0.094 0.000 0.651 543 V HN 0.107 nan 8.190 nan 0.000 0.449 544 V N 0.678 120.551 119.914 -0.068 0.000 2.282 544 V HA -0.378 3.778 4.120 0.060 0.000 0.249 544 V C 2.309 178.359 176.094 -0.074 0.000 1.057 544 V CA 2.644 64.879 62.300 -0.108 0.000 1.032 544 V CB -0.813 30.952 31.823 -0.096 0.000 0.645 544 V HN 0.693 nan 8.190 nan 0.000 0.447 545 D N -0.990 119.400 120.400 -0.016 0.000 2.149 545 D HA -0.211 4.465 4.640 0.060 0.000 0.198 545 D C 2.249 178.620 176.300 0.117 0.000 0.990 545 D CA 1.152 55.169 54.000 0.030 0.000 0.839 545 D CB -0.001 40.837 40.800 0.063 0.000 0.948 545 D HN 0.348 nan 8.370 nan 0.000 0.460 546 Q N -0.053 119.806 119.800 0.097 0.000 2.084 546 Q HA -0.091 4.285 4.340 0.060 0.000 0.202 546 Q C 2.592 178.621 176.000 0.048 0.000 0.978 546 Q CA 0.768 56.648 55.803 0.130 0.000 0.844 546 Q CB -0.495 28.335 28.738 0.153 0.000 0.898 546 Q HN 0.464 nan 8.270 nan 0.000 0.426 547 L N 0.189 121.371 121.223 -0.070 0.000 2.079 547 L HA -0.165 4.211 4.340 0.060 0.000 0.210 547 L C 2.377 179.118 176.870 -0.215 0.000 1.081 547 L CA 1.095 55.812 54.840 -0.206 0.000 0.752 547 L CB -0.784 41.048 42.059 -0.379 0.000 0.896 547 L HN 0.110 nan 8.230 nan 0.000 0.433 548 A N -0.551 122.158 122.820 -0.186 0.000 2.019 548 A HA -0.225 4.131 4.320 0.060 0.000 0.219 548 A C 1.831 179.198 177.584 -0.362 0.000 1.164 548 A CA 1.498 53.382 52.037 -0.254 0.000 0.644 548 A CB -0.773 18.082 19.000 -0.242 0.000 0.805 548 A HN 0.467 nan 8.150 nan 0.000 0.449 549 H N -1.319 117.540 119.070 -0.352 0.000 2.547 549 H HA 0.224 4.816 4.556 0.060 0.000 0.272 549 H C 1.599 176.645 175.328 -0.470 0.000 0.989 549 H CA 1.164 56.865 56.048 -0.579 0.000 1.214 549 H CB 0.067 29.073 29.762 -1.260 0.000 1.389 549 H HN 0.509 nan 8.280 nan 0.000 0.577 550 I N -1.271 119.186 120.570 -0.188 0.000 2.900 550 I HA 0.079 4.285 4.170 0.060 0.000 0.251 550 I C -0.114 175.925 176.117 -0.130 0.000 1.102 550 I CA 0.407 61.670 61.300 -0.062 0.000 1.457 550 I CB 0.688 38.680 38.000 -0.013 0.000 1.285 550 I HN 0.089 nan 8.210 nan 0.000 0.459 551 D N -0.383 119.864 120.400 -0.255 0.000 2.931 551 D HA 0.150 4.826 4.640 0.060 0.000 0.215 551 D C 0.296 176.422 176.300 -0.289 0.000 1.297 551 D CA -0.402 53.432 54.000 -0.278 0.000 0.892 551 D CB 1.496 42.008 40.800 -0.480 0.000 1.642 551 D HN -0.080 nan 8.370 nan 0.000 0.560 552 L N 3.210 124.325 121.223 -0.180 0.000 2.056 552 L HA -0.039 4.337 4.340 0.060 0.000 0.207 552 L C 1.341 178.129 176.870 -0.136 0.000 1.078 552 L CA 2.063 56.810 54.840 -0.154 0.000 0.749 552 L CB -1.055 40.941 42.059 -0.104 0.000 0.901 552 L HN 0.617 nan 8.230 nan 0.000 0.433 553 T N 1.197 115.701 114.554 -0.083 0.000 2.684 553 T HA -0.225 4.161 4.350 0.060 0.000 0.267 553 T C 1.908 176.561 174.700 -0.079 0.000 1.036 553 T CA 1.801 63.897 62.100 -0.008 0.000 1.148 553 T CB -0.453 68.499 68.868 0.141 0.000 0.863 553 T HN 0.344 nan 8.240 nan 0.000 0.436 554 L N 1.721 122.747 121.223 -0.329 0.000 1.990 554 L HA -0.046 4.330 4.340 0.060 0.000 0.213 554 L C 2.603 179.255 176.870 -0.363 0.000 1.072 554 L CA 2.247 56.733 54.840 -0.590 0.000 0.755 554 L CB -1.203 40.046 42.059 -1.350 0.000 0.889 554 L HN 0.224 nan 8.230 nan 0.000 0.432 555 A N -1.182 121.433 122.820 -0.341 0.000 1.902 555 A HA -0.256 4.100 4.320 0.060 0.000 0.217 555 A C 2.242 179.723 177.584 -0.172 0.000 1.181 555 A CA 1.896 53.775 52.037 -0.265 0.000 0.623 555 A CB -0.684 18.176 19.000 -0.234 0.000 0.818 555 A HN 0.704 nan 8.150 nan 0.000 0.443 556 Q N -0.920 118.804 119.800 -0.128 0.000 2.124 556 Q HA -0.101 4.275 4.340 0.060 0.000 0.202 556 Q C 2.430 178.400 176.000 -0.049 0.000 0.977 556 Q CA 1.244 57.001 55.803 -0.076 0.000 0.850 556 Q CB -0.325 28.382 28.738 -0.051 0.000 0.901 556 Q HN 0.701 nan 8.270 nan 0.000 0.429 557 A N 0.178 122.974 122.820 -0.039 0.000 1.898 557 A HA -0.119 4.237 4.320 0.060 0.000 0.216 557 A C 2.296 179.880 177.584 0.000 0.000 1.181 557 A CA 1.168 53.209 52.037 0.007 0.000 0.620 557 A CB -0.597 18.440 19.000 0.061 0.000 0.819 557 A HN 0.197 nan 8.150 nan 0.000 0.442 558 V N 0.054 119.941 119.914 -0.045 0.000 2.261 558 V HA -0.269 3.887 4.120 0.060 0.000 0.246 558 V C 3.086 179.148 176.094 -0.054 0.000 1.047 558 V CA 1.963 64.233 62.300 -0.050 0.000 1.015 558 V CB -1.438 30.305 31.823 -0.133 0.000 0.642 558 V HN 0.617 nan 8.190 nan 0.000 0.446 559 A N -0.007 122.768 122.820 -0.075 0.000 1.915 559 A HA -0.385 3.972 4.320 0.060 0.000 0.220 559 A C 2.336 179.901 177.584 -0.033 0.000 1.198 559 A CA 2.772 54.774 52.037 -0.058 0.000 0.647 559 A CB -0.647 18.316 19.000 -0.061 0.000 0.825 559 A HN 0.581 nan 8.150 nan 0.000 0.456 560 K N -0.788 119.600 120.400 -0.020 0.000 2.057 560 K HA -0.175 4.181 4.320 0.060 0.000 0.207 560 K C 1.569 178.172 176.600 0.005 0.000 1.049 560 K CA 1.573 57.858 56.287 -0.003 0.000 0.931 560 K CB -0.193 32.312 32.500 0.008 0.000 0.714 560 K HN 0.438 nan 8.250 nan 0.000 0.440 561 N N 0.566 119.272 118.700 0.010 0.000 2.381 561 N HA -0.080 4.696 4.740 0.060 0.000 0.182 561 N C 1.191 176.703 175.510 0.003 0.000 1.025 561 N CA 0.852 53.914 53.050 0.021 0.000 0.888 561 N CB 0.127 38.639 38.487 0.040 0.000 0.965 561 N HN 0.272 nan 8.380 nan 0.000 0.438 562 L N -1.203 120.010 121.223 -0.016 0.000 2.640 562 L HA 0.277 4.653 4.340 0.060 0.000 0.230 562 L C 0.959 177.816 176.870 -0.023 0.000 1.123 562 L CA -0.026 54.796 54.840 -0.030 0.000 0.900 562 L CB 0.064 42.091 42.059 -0.054 0.000 1.146 562 L HN 0.061 nan 8.230 nan 0.000 0.484 563 G N 1.564 110.355 108.800 -0.014 0.000 2.176 563 G HA2 -0.279 3.718 3.960 0.060 0.000 0.252 563 G HA3 -0.279 3.718 3.960 0.060 0.000 0.252 563 G C 0.050 174.942 174.900 -0.013 0.000 1.024 563 G CA 0.027 45.121 45.100 -0.010 0.000 0.755 563 G HN 0.314 nan 8.290 nan 0.000 0.507 564 I N 0.198 120.756 120.570 -0.020 0.000 2.377 564 I HA 0.377 4.583 4.170 0.060 0.000 0.293 564 I C 0.262 176.365 176.117 -0.023 0.000 0.987 564 I CA -0.663 60.624 61.300 -0.023 0.000 1.185 564 I CB 1.532 39.512 38.000 -0.034 0.000 1.341 564 I HN 0.088 nan 8.210 nan 0.000 0.455 565 E N 6.304 126.492 120.200 -0.020 0.000 2.156 565 E HA 0.424 4.810 4.350 0.060 0.000 0.279 565 E C -0.905 175.678 176.600 -0.028 0.000 0.965 565 E CA -0.732 55.655 56.400 -0.022 0.000 0.789 565 E CB 1.839 31.530 29.700 -0.016 0.000 1.098 565 E HN 0.420 nan 8.360 nan 0.000 0.397 566 L N 2.948 124.149 121.223 -0.037 0.000 2.490 566 L HA 0.052 4.428 4.340 0.060 0.000 0.274 566 L C 1.239 178.088 176.870 -0.036 0.000 1.201 566 L CA -0.087 54.726 54.840 -0.045 0.000 0.869 566 L CB -0.197 41.826 42.059 -0.061 0.000 1.123 566 L HN 0.667 nan 8.230 nan 0.000 0.484 567 T N -2.142 112.391 114.554 -0.035 0.000 2.726 567 T HA 0.001 4.387 4.350 0.060 0.000 0.294 567 T C 0.873 175.551 174.700 -0.036 0.000 1.013 567 T CA -0.600 61.483 62.100 -0.029 0.000 0.996 567 T CB 1.016 69.870 68.868 -0.024 0.000 1.016 567 T HN 0.577 nan 8.240 nan 0.000 0.529 568 D N 0.313 120.695 120.400 -0.029 0.000 2.117 568 D HA -0.106 4.570 4.640 0.060 0.000 0.198 568 D C 1.547 177.823 176.300 -0.040 0.000 0.982 568 D CA 1.233 55.214 54.000 -0.032 0.000 0.828 568 D CB -0.054 40.732 40.800 -0.023 0.000 0.967 568 D HN 0.570 nan 8.370 nan 0.000 0.464 569 D N 0.870 121.248 120.400 -0.037 0.000 2.104 569 D HA -0.160 4.516 4.640 0.060 0.000 0.194 569 D C 2.129 178.384 176.300 -0.074 0.000 0.994 569 D CA 0.873 54.847 54.000 -0.044 0.000 0.830 569 D CB -0.383 40.400 40.800 -0.029 0.000 0.959 569 D HN 0.325 nan 8.370 nan 0.000 0.452 570 Q N -0.408 119.345 119.800 -0.078 0.000 2.096 570 Q HA -0.115 4.261 4.340 0.060 0.000 0.204 570 Q C 1.946 177.868 176.000 -0.129 0.000 0.982 570 Q CA 0.600 56.332 55.803 -0.119 0.000 0.850 570 Q CB -0.050 28.630 28.738 -0.096 0.000 0.901 570 Q HN 0.172 nan 8.270 nan 0.000 0.422 571 L N 0.594 121.762 121.223 -0.092 0.000 2.353 571 L HA -0.153 4.223 4.340 0.060 0.000 0.220 571 L C 0.732 177.552 176.870 -0.083 0.000 1.133 571 L CA 1.658 56.449 54.840 -0.082 0.000 0.798 571 L CB -0.631 41.394 42.059 -0.057 0.000 0.922 571 L HN 0.222 nan 8.230 nan 0.000 0.445 572 N N -1.532 117.116 118.700 -0.086 0.000 2.214 572 N HA 0.207 4.984 4.740 0.060 0.000 0.214 572 N C 0.090 175.543 175.510 -0.095 0.000 1.132 572 N CA -0.156 52.849 53.050 -0.074 0.000 0.856 572 N CB 0.503 38.958 38.487 -0.052 0.000 1.020 572 N HN 0.161 nan 8.380 nan 0.000 0.509 573 I N 1.456 121.935 120.570 -0.151 0.000 2.533 573 I HA -0.014 4.193 4.170 0.060 0.000 0.284 573 I C 0.349 176.379 176.117 -0.145 0.000 1.109 573 I CA 0.099 61.279 61.300 -0.200 0.000 1.412 573 I CB 0.520 38.269 38.000 -0.419 0.000 1.396 573 I HN 0.059 nan 8.210 nan 0.000 0.543 574 T N 7.749 122.248 114.554 -0.092 0.000 2.870 574 T HA 0.192 4.579 4.350 0.060 0.000 0.300 574 T C -2.056 172.613 174.700 -0.052 0.000 0.989 574 T CA -0.950 61.120 62.100 -0.051 0.000 1.139 574 T CB 0.216 69.075 68.868 -0.015 0.000 0.920 574 T HN 0.393 nan 8.240 nan 0.000 0.537 575 P HA 0.227 nan 4.420 nan 0.000 0.269 575 P C -2.301 175.017 177.300 0.029 0.000 1.215 575 P CA -1.461 61.627 63.100 -0.019 0.000 0.780 575 P CB -0.525 31.173 31.700 -0.003 0.000 0.898 576 P HA 0.204 nan 4.420 nan 0.000 0.271 576 P C -2.487 174.869 177.300 0.094 0.000 1.233 576 P CA -1.087 62.084 63.100 0.120 0.000 0.789 576 P CB -1.015 30.802 31.700 0.195 0.000 0.951 577 P HA 0.083 nan 4.420 nan 0.000 0.272 577 P C -0.344 177.005 177.300 0.081 0.000 1.230 577 P CA 0.085 63.233 63.100 0.080 0.000 0.788 577 P CB 0.090 31.840 31.700 0.084 0.000 0.949 578 D N -0.353 120.087 120.400 0.067 0.000 2.414 578 D HA 0.173 4.849 4.640 0.060 0.000 0.251 578 D C -0.598 175.749 176.300 0.077 0.000 1.252 578 D CA -0.407 53.629 54.000 0.061 0.000 0.999 578 D CB -0.055 40.772 40.800 0.046 0.000 1.093 578 D HN -0.032 nan 8.370 nan 0.000 0.515 579 V N 1.142 121.091 119.914 0.058 0.000 2.334 579 V HA 0.156 4.312 4.120 0.060 0.000 0.267 579 V C -0.189 175.994 176.094 0.147 0.000 1.040 579 V CA -0.794 61.568 62.300 0.103 0.000 0.866 579 V CB -0.552 31.242 31.823 -0.048 0.000 1.019 579 V HN 0.672 nan 8.190 nan 0.000 0.468 580 N N 4.583 123.395 118.700 0.187 0.000 2.698 580 N HA -0.229 4.547 4.740 0.060 0.000 0.258 580 N C 1.188 176.765 175.510 0.111 0.000 0.978 580 N CA 1.082 54.228 53.050 0.161 0.000 0.777 580 N CB -0.843 37.784 38.487 0.233 0.000 0.907 580 N HN 1.304 nan 8.380 nan 0.000 0.543 581 G N -1.954 106.896 108.800 0.083 0.000 2.179 581 G HA2 -0.329 3.667 3.960 0.060 0.000 0.260 581 G HA3 -0.329 3.667 3.960 0.060 0.000 0.260 581 G C 0.092 175.023 174.900 0.051 0.000 0.977 581 G CA 0.346 45.482 45.100 0.059 0.000 0.641 581 G HN 0.426 nan 8.290 nan 0.000 0.533 582 L N 0.138 121.395 121.223 0.055 0.000 2.290 582 L HA 0.410 4.786 4.340 0.060 0.000 0.284 582 L C 1.512 178.395 176.870 0.022 0.000 1.078 582 L CA -0.405 54.457 54.840 0.037 0.000 0.815 582 L CB 1.278 43.359 42.059 0.037 0.000 1.162 582 L HN 0.032 nan 8.230 nan 0.000 0.435 583 K N 2.916 123.324 120.400 0.013 0.000 2.393 583 K HA 0.090 4.447 4.320 0.060 0.000 0.193 583 K C -0.212 176.380 176.600 -0.013 0.000 1.026 583 K CA 0.311 56.601 56.287 0.006 0.000 1.064 583 K CB 0.371 32.874 32.500 0.004 0.000 0.833 583 K HN 0.582 nan 8.250 nan 0.000 0.521 584 K N -0.805 119.583 120.400 -0.020 0.000 2.931 584 K HA 0.155 4.511 4.320 0.060 0.000 0.292 584 K C -2.175 174.406 176.600 -0.032 0.000 1.077 584 K CA -0.926 55.334 56.287 -0.045 0.000 0.829 584 K CB 0.947 33.402 32.500 -0.076 0.000 1.488 584 K HN -0.248 nan 8.250 nan 0.000 0.358 585 D N 1.385 121.759 120.400 -0.044 0.000 2.478 585 D HA 0.266 4.943 4.640 0.060 0.000 0.240 585 D C -2.036 174.245 176.300 -0.032 0.000 1.364 585 D CA -1.925 52.067 54.000 -0.013 0.000 0.987 585 D CB 1.994 42.807 40.800 0.022 0.000 1.328 585 D HN 0.285 nan 8.370 nan 0.000 0.584 586 P HA -0.085 nan 4.420 nan 0.000 0.230 586 P C 1.112 178.402 177.300 -0.017 0.000 1.158 586 P CA 0.493 63.561 63.100 -0.054 0.000 0.769 586 P CB 0.104 31.782 31.700 -0.037 0.000 0.807 587 S N -0.800 114.923 115.700 0.038 0.000 2.547 587 S HA -0.018 4.488 4.470 0.060 0.000 0.235 587 S C 1.708 176.392 174.600 0.140 0.000 0.980 587 S CA 0.460 58.719 58.200 0.099 0.000 0.941 587 S CB -1.310 61.973 63.200 0.140 0.000 0.763 587 S HN 0.142 nan 8.310 nan 0.000 0.532 588 L N 1.047 122.308 121.223 0.065 0.000 2.567 588 L HA 0.260 4.636 4.340 0.060 0.000 0.225 588 L C 1.291 178.062 176.870 -0.165 0.000 1.119 588 L CA -0.009 54.866 54.840 0.058 0.000 0.871 588 L CB -0.039 42.037 42.059 0.028 0.000 1.036 588 L HN 0.315 nan 8.230 nan 0.000 0.459 589 S N -0.437 115.156 115.700 -0.178 0.000 2.554 589 S HA 0.326 4.833 4.470 0.060 0.000 0.278 589 S C 1.075 175.562 174.600 -0.188 0.000 1.242 589 S CA -0.637 57.401 58.200 -0.270 0.000 1.051 589 S CB 1.370 64.413 63.200 -0.262 0.000 0.986 589 S HN 0.166 nan 8.310 nan 0.000 0.502 590 L N 3.332 124.372 121.223 -0.304 0.000 2.141 590 L HA -0.016 4.360 4.340 0.060 0.000 0.209 590 L C 0.803 177.398 176.870 -0.458 0.000 1.094 590 L CA 1.260 55.809 54.840 -0.484 0.000 0.763 590 L CB -0.282 41.229 42.059 -0.913 0.000 0.908 590 L HN 0.776 nan 8.230 nan 0.000 0.437 591 Y N -2.620 117.681 120.300 0.001 0.000 2.448 591 Y HA 0.346 4.932 4.550 0.060 0.000 0.257 591 Y C 2.100 178.024 175.900 0.040 0.000 1.089 591 Y CA -0.121 58.033 58.100 0.089 0.000 1.245 591 Y CB -0.465 38.108 38.460 0.188 0.000 1.282 591 Y HN -0.054 nan 8.280 nan 0.000 0.529 592 A N 0.926 123.771 122.820 0.043 0.000 1.892 592 A HA -0.129 4.227 4.320 0.060 0.000 0.218 592 A C 0.943 178.564 177.584 0.061 0.000 1.188 592 A CA 1.325 53.361 52.037 -0.002 0.000 0.631 592 A CB -0.876 18.072 19.000 -0.087 0.000 0.822 592 A HN 0.315 nan 8.150 nan 0.000 0.447 593 I N 0.994 121.606 120.570 0.070 0.000 2.337 593 I HA 0.243 4.450 4.170 0.060 0.000 0.285 593 I C -2.472 173.720 176.117 0.125 0.000 1.041 593 I CA -2.154 59.196 61.300 0.084 0.000 1.199 593 I CB 1.325 39.362 38.000 0.062 0.000 1.370 593 I HN -0.002 nan 8.210 nan 0.000 0.470 594 P HA -0.055 nan 4.420 nan 0.000 0.259 594 P C -0.456 176.924 177.300 0.133 0.000 1.163 594 P CA 0.373 63.577 63.100 0.173 0.000 0.760 594 P CB 0.301 32.086 31.700 0.142 0.000 0.762 595 D N 1.233 121.717 120.400 0.141 0.000 2.865 595 D HA 0.164 4.841 4.640 0.060 0.000 0.347 595 D C 0.553 176.912 176.300 0.099 0.000 1.498 595 D CA -0.536 53.526 54.000 0.104 0.000 0.787 595 D CB -0.433 40.422 40.800 0.091 0.000 1.190 595 D HN 0.305 nan 8.370 nan 0.000 0.445 596 G N -0.013 108.858 108.800 0.118 0.000 2.594 596 G HA2 0.371 4.367 3.960 0.060 0.000 0.243 596 G HA3 0.371 4.367 3.960 0.060 0.000 0.243 596 G C -0.611 174.328 174.900 0.065 0.000 1.229 596 G CA -0.064 45.099 45.100 0.105 0.000 0.843 596 G HN 0.215 nan 8.290 nan 0.000 0.578 597 D N -0.034 120.395 120.400 0.049 0.000 2.891 597 D HA 0.155 4.831 4.640 0.060 0.000 0.224 597 D C 0.882 177.193 176.300 0.019 0.000 1.321 597 D CA -0.480 53.535 54.000 0.025 0.000 0.929 597 D CB 1.784 42.591 40.800 0.012 0.000 1.551 597 D HN 0.348 nan 8.370 nan 0.000 0.574 598 V N 1.859 121.777 119.914 0.006 0.000 3.235 598 V HA 0.243 4.399 4.120 0.060 0.000 0.259 598 V C 1.059 177.133 176.094 -0.033 0.000 1.133 598 V CA 0.250 62.548 62.300 -0.003 0.000 1.128 598 V CB -0.603 31.213 31.823 -0.011 0.000 0.757 598 V HN 0.424 nan 8.190 nan 0.000 0.469 599 K N 1.428 121.801 120.400 -0.044 0.000 2.453 599 K HA 0.352 4.708 4.320 0.060 0.000 0.280 599 K C 1.242 177.798 176.600 -0.073 0.000 1.045 599 K CA 1.054 57.293 56.287 -0.080 0.000 1.059 599 K CB -0.030 32.431 32.500 -0.065 0.000 0.901 599 K HN 0.749 nan 8.250 nan 0.000 0.475 600 G N 3.288 112.011 108.800 -0.129 0.000 2.175 600 G HA2 -0.213 3.783 3.960 0.060 0.000 0.244 600 G HA3 -0.213 3.783 3.960 0.060 0.000 0.244 600 G C 0.115 175.052 174.900 0.061 0.000 0.982 600 G CA -0.232 44.863 45.100 -0.008 0.000 0.641 600 G HN 0.560 nan 8.290 nan 0.000 0.527 601 R N -0.340 120.168 120.500 0.013 0.000 2.652 601 R HA 0.699 5.075 4.340 0.060 0.000 0.271 601 R C 0.230 176.582 176.300 0.087 0.000 1.129 601 R CA -0.026 56.114 56.100 0.066 0.000 1.200 601 R CB 0.611 30.941 30.300 0.050 0.000 1.146 601 R HN 0.458 nan 8.270 nan 0.000 0.581 602 V N 0.093 120.075 119.914 0.113 0.000 2.888 602 V HA 0.362 4.519 4.120 0.060 0.000 0.309 602 V C -0.520 175.637 176.094 0.105 0.000 1.114 602 V CA -0.952 61.430 62.300 0.138 0.000 0.940 602 V CB 2.411 34.340 31.823 0.176 0.000 1.021 602 V HN 0.356 nan 8.190 nan 0.000 0.426 603 V N 2.594 122.565 119.914 0.096 0.000 2.495 603 V HA 0.805 4.961 4.120 0.060 0.000 0.298 603 V C 0.416 176.567 176.094 0.095 0.000 1.031 603 V CA -0.492 61.855 62.300 0.079 0.000 0.871 603 V CB 1.917 33.773 31.823 0.054 0.000 0.988 603 V HN 1.094 nan 8.190 nan 0.000 0.432 604 A N 6.262 129.146 122.820 0.107 0.000 2.328 604 A HA 0.792 5.148 4.320 0.060 0.000 0.284 604 A C -0.464 177.142 177.584 0.036 0.000 1.160 604 A CA -0.297 51.795 52.037 0.092 0.000 0.818 604 A CB 0.123 19.218 19.000 0.159 0.000 1.087 604 A HN 0.769 nan 8.150 nan 0.000 0.504 605 I N 3.110 123.695 120.570 0.025 0.000 2.362 605 I HA 0.203 4.409 4.170 0.060 0.000 0.289 605 I C -1.034 175.098 176.117 0.025 0.000 0.994 605 I CA -0.720 60.596 61.300 0.026 0.000 1.158 605 I CB 1.550 39.575 38.000 0.042 0.000 1.315 605 I HN 0.345 nan 8.210 nan 0.000 0.451 606 L N 7.578 128.811 121.223 0.017 0.000 2.259 606 L HA 0.426 4.802 4.340 0.060 0.000 0.288 606 L C 0.072 177.047 176.870 0.175 0.000 1.051 606 L CA -0.034 54.870 54.840 0.106 0.000 0.824 606 L CB 0.608 42.607 42.059 -0.100 0.000 1.206 606 L HN 0.427 nan 8.230 nan 0.000 0.429 607 L N 3.411 124.778 121.223 0.240 0.000 2.456 607 L HA 0.408 4.784 4.340 0.060 0.000 0.257 607 L C 0.292 177.328 176.870 0.277 0.000 1.162 607 L CA -0.562 54.373 54.840 0.158 0.000 0.808 607 L CB 0.806 42.866 42.059 0.001 0.000 1.136 607 L HN 0.727 nan 8.230 nan 0.000 0.466 608 N N -1.986 116.782 118.700 0.113 0.000 2.966 608 N HA 0.236 5.012 4.740 0.060 0.000 0.314 608 N C -0.191 175.246 175.510 -0.121 0.000 1.397 608 N CA -0.712 52.434 53.050 0.160 0.000 0.776 608 N CB 0.586 39.180 38.487 0.177 0.000 1.576 608 N HN 0.553 nan 8.380 nan 0.000 0.592 609 D N -1.959 118.412 120.400 -0.047 0.000 2.363 609 D HA -0.081 4.595 4.640 0.060 0.000 0.220 609 D C -0.146 176.109 176.300 -0.075 0.000 0.994 609 D CA 0.828 54.750 54.000 -0.130 0.000 0.890 609 D CB -0.050 40.755 40.800 0.007 0.000 0.906 609 D HN 0.741 nan 8.370 nan 0.000 0.530 610 E N 0.496 120.674 120.200 -0.036 0.000 3.935 610 E HA 0.254 4.641 4.350 0.060 0.000 0.226 610 E C -1.238 175.348 176.600 -0.022 0.000 1.220 610 E CA -0.480 55.904 56.400 -0.028 0.000 1.226 610 E CB 0.563 30.257 29.700 -0.010 0.000 1.237 610 E HN -0.122 nan 8.360 nan 0.000 0.417 611 V N 2.210 122.102 119.914 -0.036 0.000 2.673 611 V HA 0.046 4.202 4.120 0.060 0.000 0.303 611 V C 0.780 176.859 176.094 -0.026 0.000 1.046 611 V CA 0.272 62.557 62.300 -0.024 0.000 1.126 611 V CB 0.773 32.576 31.823 -0.034 0.000 0.934 611 V HN 0.498 nan 8.190 nan 0.000 0.487 612 R N 3.470 123.956 120.500 -0.023 0.000 2.291 612 R HA 0.102 4.478 4.340 0.060 0.000 0.333 612 R C 1.507 177.786 176.300 -0.035 0.000 1.082 612 R CA 0.425 56.506 56.100 -0.032 0.000 0.948 612 R CB 0.443 30.720 30.300 -0.039 0.000 1.009 612 R HN 0.966 nan 8.270 nan 0.000 0.460 613 S N 3.523 119.204 115.700 -0.032 0.000 2.383 613 S HA -0.235 4.271 4.470 0.060 0.000 0.229 613 S C 2.033 176.614 174.600 -0.031 0.000 1.030 613 S CA 0.890 59.073 58.200 -0.029 0.000 1.002 613 S CB -0.224 62.961 63.200 -0.026 0.000 0.829 613 S HN 0.709 nan 8.310 nan 0.000 0.467 614 A N 2.580 125.378 122.820 -0.036 0.000 1.908 614 A HA -0.186 4.170 4.320 0.060 0.000 0.218 614 A C 1.973 179.524 177.584 -0.055 0.000 1.181 614 A CA 1.885 53.898 52.037 -0.041 0.000 0.627 614 A CB -1.001 17.972 19.000 -0.044 0.000 0.818 614 A HN 0.459 nan 8.150 nan 0.000 0.445 615 D N -0.221 120.135 120.400 -0.074 0.000 2.104 615 D HA -0.138 4.538 4.640 0.060 0.000 0.194 615 D C 1.918 178.185 176.300 -0.055 0.000 0.994 615 D CA 0.939 54.878 54.000 -0.102 0.000 0.830 615 D CB -0.389 40.340 40.800 -0.119 0.000 0.959 615 D HN 0.359 nan 8.370 nan 0.000 0.452 616 L N 0.104 121.307 121.223 -0.032 0.000 2.046 616 L HA -0.165 4.211 4.340 0.060 0.000 0.208 616 L C 2.222 179.090 176.870 -0.002 0.000 1.077 616 L CA 0.686 55.521 54.840 -0.009 0.000 0.747 616 L CB -0.169 41.885 42.059 -0.009 0.000 0.896 616 L HN 0.094 nan 8.230 nan 0.000 0.432 617 L N -0.004 121.214 121.223 -0.010 0.000 2.012 617 L HA -0.191 4.185 4.340 0.060 0.000 0.210 617 L C 2.776 179.647 176.870 0.003 0.000 1.073 617 L CA 2.173 57.010 54.840 -0.004 0.000 0.748 617 L CB -1.225 40.828 42.059 -0.009 0.000 0.891 617 L HN 0.219 nan 8.230 nan 0.000 0.431 618 A N -0.852 121.966 122.820 -0.003 0.000 1.898 618 A HA -0.154 4.202 4.320 0.060 0.000 0.216 618 A C 2.304 179.910 177.584 0.037 0.000 1.181 618 A CA 1.589 53.632 52.037 0.010 0.000 0.620 618 A CB -0.649 18.347 19.000 -0.006 0.000 0.819 618 A HN 0.383 nan 8.150 nan 0.000 0.442 619 I N -0.095 120.502 120.570 0.045 0.000 2.091 619 I HA -0.308 3.898 4.170 0.060 0.000 0.239 619 I C 2.361 178.511 176.117 0.055 0.000 1.061 619 I CA 1.526 62.873 61.300 0.079 0.000 1.317 619 I CB -0.387 37.664 38.000 0.085 0.000 1.031 619 I HN 0.285 nan 8.210 nan 0.000 0.401 620 L N 0.413 121.659 121.223 0.038 0.000 2.141 620 L HA -0.202 4.174 4.340 0.060 0.000 0.209 620 L C 2.594 179.478 176.870 0.024 0.000 1.094 620 L CA 1.235 56.093 54.840 0.031 0.000 0.763 620 L CB -0.651 41.423 42.059 0.026 0.000 0.908 620 L HN 0.308 nan 8.230 nan 0.000 0.437 621 K N 0.885 121.299 120.400 0.022 0.000 2.062 621 K HA -0.120 4.236 4.320 0.060 0.000 0.205 621 K C 2.172 178.782 176.600 0.017 0.000 1.051 621 K CA 1.185 57.482 56.287 0.016 0.000 0.941 621 K CB -0.020 32.489 32.500 0.014 0.000 0.719 621 K HN 0.201 nan 8.250 nan 0.000 0.440 622 A N 1.727 124.562 122.820 0.026 0.000 1.898 622 A HA -0.075 4.281 4.320 0.060 0.000 0.216 622 A C 2.164 179.754 177.584 0.010 0.000 1.181 622 A CA 1.134 53.186 52.037 0.024 0.000 0.620 622 A CB -0.575 18.451 19.000 0.043 0.000 0.819 622 A HN 0.313 nan 8.150 nan 0.000 0.442 623 L N -0.644 120.586 121.223 0.013 0.000 2.017 623 L HA -0.204 4.172 4.340 0.060 0.000 0.208 623 L C 2.662 179.516 176.870 -0.026 0.000 1.073 623 L CA 1.868 56.704 54.840 -0.007 0.000 0.745 623 L CB -0.542 41.521 42.059 0.007 0.000 0.894 623 L HN 0.436 nan 8.230 nan 0.000 0.432 624 K N 0.519 120.912 120.400 -0.011 0.000 2.034 624 K HA -0.262 4.095 4.320 0.060 0.000 0.214 624 K C 2.075 178.661 176.600 -0.023 0.000 1.051 624 K CA 1.818 58.096 56.287 -0.015 0.000 0.931 624 K CB -0.166 32.336 32.500 0.003 0.000 0.715 624 K HN 0.303 nan 8.250 nan 0.000 0.446 625 A N 1.024 123.836 122.820 -0.013 0.000 2.024 625 A HA -0.138 4.218 4.320 0.060 0.000 0.220 625 A C 1.696 179.267 177.584 -0.023 0.000 1.164 625 A CA 1.441 53.471 52.037 -0.013 0.000 0.643 625 A CB -0.118 18.880 19.000 -0.004 0.000 0.806 625 A HN 0.214 nan 8.150 nan 0.000 0.451 626 K N -1.706 118.674 120.400 -0.034 0.000 2.358 626 K HA 0.208 4.564 4.320 0.060 0.000 0.197 626 K C 0.935 177.488 176.600 -0.078 0.000 1.025 626 K CA 0.619 56.879 56.287 -0.044 0.000 1.104 626 K CB 0.270 32.748 32.500 -0.036 0.000 0.855 626 K HN 0.681 nan 8.250 nan 0.000 0.531 627 G N 1.706 110.444 108.800 -0.103 0.000 2.160 627 G HA2 -0.231 3.765 3.960 0.060 0.000 0.251 627 G HA3 -0.231 3.765 3.960 0.060 0.000 0.251 627 G C 0.134 174.840 174.900 -0.323 0.000 1.008 627 G CA 0.253 45.248 45.100 -0.174 0.000 0.724 627 G HN 0.112 nan 8.290 nan 0.000 0.514 628 V N 0.783 120.551 119.914 -0.244 0.000 2.509 628 V HA 0.525 4.682 4.120 0.060 0.000 0.284 628 V C 0.806 176.723 176.094 -0.295 0.000 1.047 628 V CA -0.732 61.413 62.300 -0.258 0.000 0.952 628 V CB 1.093 32.856 31.823 -0.100 0.000 0.988 628 V HN 0.446 nan 8.190 nan 0.000 0.469 629 H N 1.633 120.714 119.070 0.019 0.000 2.499 629 H HA 0.790 5.382 4.556 0.061 0.000 0.352 629 H C 0.152 175.500 175.328 0.033 0.000 1.237 629 H CA 0.004 56.066 56.048 0.023 0.000 1.343 629 H CB 1.141 30.918 29.762 0.024 0.000 1.578 629 H HN 0.864 nan 8.280 nan 0.000 0.577 630 A N 0.990 123.918 122.820 0.180 0.000 2.449 630 A HA 0.496 4.852 4.320 0.060 0.000 0.302 630 A C -1.082 176.560 177.584 0.097 0.000 1.048 630 A CA -1.078 51.026 52.037 0.112 0.000 0.708 630 A CB 1.093 20.141 19.000 0.080 0.000 1.274 630 A HN 0.777 nan 8.150 nan 0.000 0.410 631 K N 2.670 123.121 120.400 0.085 0.000 2.323 631 K HA 0.702 5.058 4.320 0.060 0.000 0.259 631 K C -1.445 175.183 176.600 0.047 0.000 0.947 631 K CA -0.523 55.803 56.287 0.066 0.000 0.819 631 K CB 1.490 34.037 32.500 0.078 0.000 1.109 631 K HN 0.526 nan 8.250 nan 0.000 0.429 632 L N 4.298 125.539 121.223 0.029 0.000 2.260 632 L HA 0.311 4.687 4.340 0.060 0.000 0.289 632 L C -0.766 176.104 176.870 -0.000 0.000 1.057 632 L CA -1.097 53.753 54.840 0.016 0.000 0.811 632 L CB 0.559 42.620 42.059 0.004 0.000 1.184 632 L HN 0.488 nan 8.230 nan 0.000 0.429 633 L N 4.348 125.571 121.223 -0.000 0.000 2.342 633 L HA 0.609 4.985 4.340 0.060 0.000 0.271 633 L C -0.520 176.257 176.870 -0.155 0.000 1.008 633 L CA -0.386 54.404 54.840 -0.085 0.000 0.818 633 L CB 1.595 43.628 42.059 -0.044 0.000 1.296 633 L HN 0.343 nan 8.230 nan 0.000 0.427 634 Y N -0.768 119.099 120.300 -0.722 0.000 2.900 634 Y HA 0.283 4.869 4.550 0.060 0.000 0.318 634 Y C 0.891 176.086 175.900 -1.174 0.000 1.457 634 Y CA -0.517 57.053 58.100 -0.884 0.000 1.082 634 Y CB 1.345 39.617 38.460 -0.313 0.000 1.419 634 Y HN 0.543 nan 8.280 nan 0.000 0.459 635 S N 0.754 115.619 115.700 -1.392 0.000 2.562 635 S HA 0.208 4.714 4.470 0.060 0.000 0.221 635 S C 0.055 174.403 174.600 -0.420 0.000 0.975 635 S CA 0.491 58.222 58.200 -0.782 0.000 0.918 635 S CB -0.298 62.559 63.200 -0.572 0.000 0.772 635 S HN 0.593 nan 8.310 nan 0.000 0.531 636 R N -1.440 118.882 120.500 -0.295 0.000 2.733 636 R HA 0.592 4.968 4.340 0.060 0.000 0.272 636 R C -0.949 175.344 176.300 -0.012 0.000 1.029 636 R CA -1.087 54.959 56.100 -0.091 0.000 0.888 636 R CB 0.433 30.720 30.300 -0.021 0.000 1.251 636 R HN -0.109 nan 8.270 nan 0.000 0.464 637 M N 0.170 119.766 119.600 -0.007 0.000 2.012 637 M HA 0.501 5.017 4.480 0.060 0.000 0.248 637 M C 1.115 177.429 176.300 0.024 0.000 1.238 637 M CA 1.078 56.380 55.300 0.003 0.000 0.980 637 M CB 0.384 32.980 32.600 -0.007 0.000 1.346 637 M HN 1.043 nan 8.290 nan 0.000 0.511 638 G N 0.644 109.449 108.800 0.009 0.000 2.709 638 G HA2 -0.112 3.884 3.960 0.060 0.000 0.228 638 G HA3 -0.112 3.884 3.960 0.060 0.000 0.228 638 G C -0.784 174.110 174.900 -0.011 0.000 1.215 638 G CA 0.107 45.210 45.100 0.004 0.000 1.003 638 G HN 0.958 nan 8.290 nan 0.000 0.584 639 E N -1.337 118.849 120.200 -0.023 0.000 2.433 639 E HA 0.683 5.069 4.350 0.060 0.000 0.278 639 E C -0.525 176.012 176.600 -0.104 0.000 0.976 639 E CA -0.635 55.731 56.400 -0.057 0.000 0.793 639 E CB 2.434 32.108 29.700 -0.042 0.000 1.311 639 E HN 1.740 nan 8.360 nan 0.000 0.460 640 V N -1.846 117.972 119.914 -0.160 0.000 3.126 640 V HA 0.791 4.947 4.120 0.060 0.000 0.314 640 V C -0.657 175.357 176.094 -0.133 0.000 1.138 640 V CA -0.618 61.557 62.300 -0.207 0.000 1.034 640 V CB 1.816 33.392 31.823 -0.413 0.000 1.075 640 V HN 0.780 nan 8.190 nan 0.000 0.442 641 T N 2.106 116.593 114.554 -0.112 0.000 2.812 641 T HA 0.798 5.184 4.350 0.060 0.000 0.282 641 T C 0.203 174.862 174.700 -0.069 0.000 0.990 641 T CA 0.237 62.293 62.100 -0.073 0.000 0.960 641 T CB 1.294 70.131 68.868 -0.051 0.000 0.948 641 T HN 1.382 nan 8.240 nan 0.000 0.438 642 A N 2.335 125.121 122.820 -0.056 0.000 2.366 642 A HA 0.334 4.690 4.320 0.060 0.000 0.250 642 A C 1.599 179.161 177.584 -0.035 0.000 1.099 642 A CA -0.252 51.757 52.037 -0.046 0.000 0.794 642 A CB 0.013 18.990 19.000 -0.039 0.000 1.056 642 A HN 0.932 nan 8.150 nan 0.000 0.499 643 D N 0.282 120.664 120.400 -0.030 0.000 2.172 643 D HA -0.230 4.447 4.640 0.060 0.000 0.196 643 D C 0.697 176.983 176.300 -0.022 0.000 0.999 643 D CA 1.823 55.809 54.000 -0.024 0.000 0.856 643 D CB -0.307 40.479 40.800 -0.022 0.000 0.934 643 D HN 0.647 nan 8.370 nan 0.000 0.453 644 D N -1.624 118.762 120.400 -0.023 0.000 2.368 644 D HA 0.207 4.883 4.640 0.060 0.000 0.218 644 D C 1.558 177.847 176.300 -0.019 0.000 1.112 644 D CA 0.421 54.410 54.000 -0.020 0.000 0.834 644 D CB 0.085 40.874 40.800 -0.019 0.000 0.953 644 D HN 0.406 nan 8.370 nan 0.000 0.505 645 G N 0.173 108.959 108.800 -0.022 0.000 2.194 645 G HA2 -0.259 3.737 3.960 0.060 0.000 0.236 645 G HA3 -0.259 3.737 3.960 0.060 0.000 0.236 645 G C 0.445 175.331 174.900 -0.023 0.000 0.987 645 G CA 0.197 45.284 45.100 -0.021 0.000 0.635 645 G HN 0.431 nan 8.290 nan 0.000 0.520 646 T N 1.313 115.852 114.554 -0.025 0.000 2.902 646 T HA 0.422 4.808 4.350 0.060 0.000 0.301 646 T C 0.533 175.213 174.700 -0.033 0.000 1.012 646 T CA 0.088 62.173 62.100 -0.025 0.000 1.151 646 T CB 2.352 71.206 68.868 -0.023 0.000 0.946 646 T HN 0.438 nan 8.240 nan 0.000 0.542 647 V N 5.004 124.900 119.914 -0.030 0.000 2.432 647 V HA 0.266 4.423 4.120 0.060 0.000 0.275 647 V C -0.330 175.742 176.094 -0.037 0.000 1.043 647 V CA -0.726 61.553 62.300 -0.036 0.000 0.925 647 V CB 1.114 32.921 31.823 -0.028 0.000 0.985 647 V HN 0.558 nan 8.190 nan 0.000 0.466 648 L N 8.944 130.135 121.223 -0.053 0.000 2.294 648 L HA 0.529 4.906 4.340 0.060 0.000 0.283 648 L C -2.177 174.660 176.870 -0.055 0.000 1.015 648 L CA -2.524 52.285 54.840 -0.053 0.000 0.831 648 L CB 1.607 43.623 42.059 -0.072 0.000 1.217 648 L HN 0.421 nan 8.230 nan 0.000 0.420 649 P HA 0.260 nan 4.420 nan 0.000 0.275 649 P C -0.369 176.914 177.300 -0.028 0.000 1.227 649 P CA -0.219 62.864 63.100 -0.028 0.000 0.781 649 P CB 1.227 32.918 31.700 -0.014 0.000 0.906 650 I N 2.161 122.715 120.570 -0.026 0.000 2.353 650 I HA 0.241 4.448 4.170 0.060 0.000 0.293 650 I C 1.500 177.609 176.117 -0.013 0.000 0.992 650 I CA -0.425 60.863 61.300 -0.021 0.000 1.268 650 I CB 1.553 39.547 38.000 -0.011 0.000 1.387 650 I HN 0.357 nan 8.210 nan 0.000 0.478 651 A N 5.114 127.928 122.820 -0.009 0.000 1.943 651 A HA 0.647 5.003 4.320 0.060 0.000 0.213 651 A C 0.914 178.497 177.584 -0.003 0.000 1.181 651 A CA 1.002 53.039 52.037 0.000 0.000 0.653 651 A CB 0.105 19.113 19.000 0.013 0.000 0.833 651 A HN 0.788 nan 8.150 nan 0.000 0.451 652 A N -1.644 121.165 122.820 -0.018 0.000 2.601 652 A HA 0.581 4.937 4.320 0.060 0.000 0.291 652 A C -0.107 177.421 177.584 -0.093 0.000 1.075 652 A CA 0.099 52.122 52.037 -0.024 0.000 0.671 652 A CB -0.085 18.928 19.000 0.021 0.000 1.277 652 A HN 0.715 nan 8.150 nan 0.000 0.417 653 T N -1.400 113.094 114.554 -0.101 0.000 2.899 653 T HA 0.545 4.931 4.350 0.060 0.000 0.284 653 T C 0.969 175.595 174.700 -0.124 0.000 1.004 653 T CA -0.074 61.892 62.100 -0.224 0.000 1.043 653 T CB 0.090 68.877 68.868 -0.135 0.000 1.013 653 T HN 0.482 nan 8.240 nan 0.000 0.518 654 F N 0.780 120.742 119.950 0.020 0.000 2.115 654 F HA -0.126 4.437 4.527 0.060 0.000 0.300 654 F C 2.901 178.824 175.800 0.205 0.000 1.092 654 F CA 1.272 59.331 58.000 0.099 0.000 1.245 654 F CB -0.671 38.367 39.000 0.062 0.000 0.995 654 F HN 0.722 nan 8.300 nan 0.000 0.481 655 A N 0.137 123.115 122.820 0.263 0.000 1.970 655 A HA 0.092 4.448 4.320 0.060 0.000 0.216 655 A C 2.429 180.087 177.584 0.125 0.000 1.170 655 A CA 1.285 53.427 52.037 0.175 0.000 0.645 655 A CB -1.343 17.718 19.000 0.102 0.000 0.816 655 A HN 0.384 nan 8.150 nan 0.000 0.447 656 G N -0.716 108.142 108.800 0.097 0.000 2.421 656 G HA2 0.276 4.272 3.960 0.060 0.000 0.217 656 G HA3 0.276 4.272 3.960 0.060 0.000 0.217 656 G C 0.668 175.623 174.900 0.091 0.000 1.143 656 G CA 0.981 46.121 45.100 0.067 0.000 0.784 656 G HN 1.064 nan 8.290 nan 0.000 0.541 657 A N 0.706 123.617 122.820 0.152 0.000 3.030 657 A HA 0.711 5.067 4.320 0.060 0.000 0.335 657 A C -2.754 175.005 177.584 0.291 0.000 1.089 657 A CA -1.138 51.005 52.037 0.176 0.000 0.807 657 A CB 1.323 20.417 19.000 0.157 0.000 1.099 657 A HN 0.092 nan 8.150 nan 0.000 0.474 658 P HA 0.074 nan 4.420 nan 0.000 0.270 658 P C 1.375 178.493 177.300 -0.303 0.000 1.223 658 P CA 0.242 63.307 63.100 -0.058 0.000 0.785 658 P CB 0.840 32.491 31.700 -0.081 0.000 0.923 659 S N 0.947 116.061 115.700 -0.977 0.000 2.420 659 S HA -0.187 4.319 4.470 0.060 0.000 0.237 659 S C 1.765 176.220 174.600 -0.242 0.000 1.023 659 S CA 1.284 59.103 58.200 -0.636 0.000 0.991 659 S CB -1.158 61.608 63.200 -0.723 0.000 0.792 659 S HN 0.189 nan 8.310 nan 0.000 0.488 660 L N 2.642 123.722 121.223 -0.238 0.000 2.137 660 L HA -0.088 4.288 4.340 0.060 0.000 0.213 660 L C 2.807 179.495 176.870 -0.304 0.000 1.085 660 L CA 2.224 56.916 54.840 -0.247 0.000 0.760 660 L CB -1.954 39.943 42.059 -0.271 0.000 0.893 660 L HN 0.793 nan 8.230 nan 0.000 0.434 661 T N -3.917 110.531 114.554 -0.177 0.000 3.144 661 T HA 0.301 4.687 4.350 0.060 0.000 0.249 661 T C 0.331 175.111 174.700 0.134 0.000 1.089 661 T CA 0.326 62.391 62.100 -0.058 0.000 0.989 661 T CB -0.458 68.480 68.868 0.117 0.000 0.992 661 T HN 0.062 nan 8.240 nan 0.000 0.540 662 V N -2.993 116.962 119.914 0.068 0.000 3.141 662 V HA 0.584 4.740 4.120 0.060 0.000 0.312 662 V C -0.272 175.863 176.094 0.068 0.000 1.157 662 V CA -0.975 61.396 62.300 0.118 0.000 1.041 662 V CB 2.115 34.026 31.823 0.147 0.000 1.071 662 V HN -0.010 nan 8.190 nan 0.000 0.441 663 D N 0.805 121.250 120.400 0.075 0.000 2.355 663 D HA 0.498 5.174 4.640 0.060 0.000 0.206 663 D C 0.577 176.861 176.300 -0.026 0.000 1.010 663 D CA 1.512 55.530 54.000 0.030 0.000 0.875 663 D CB 1.518 42.357 40.800 0.065 0.000 0.966 663 D HN 0.983 nan 8.370 nan 0.000 0.512 664 A N 0.040 122.861 122.820 0.002 0.000 2.581 664 A HA 0.578 4.934 4.320 0.060 0.000 0.290 664 A C -1.614 175.986 177.584 0.028 0.000 1.119 664 A CA -0.533 51.492 52.037 -0.021 0.000 0.670 664 A CB 1.594 20.568 19.000 -0.043 0.000 1.280 664 A HN -0.107 nan 8.150 nan 0.000 0.425 665 V N 0.834 120.757 119.914 0.014 0.000 2.686 665 V HA 0.558 4.714 4.120 0.060 0.000 0.306 665 V C -0.877 175.222 176.094 0.008 0.000 1.065 665 V CA -0.195 62.129 62.300 0.039 0.000 0.894 665 V CB 1.613 33.479 31.823 0.071 0.000 1.004 665 V HN 0.703 nan 8.190 nan 0.000 0.424 666 I N 4.119 124.703 120.570 0.024 0.000 2.498 666 I HA 0.563 4.769 4.170 0.060 0.000 0.290 666 I C -0.926 175.226 176.117 0.058 0.000 1.032 666 I CA -0.978 60.363 61.300 0.068 0.000 1.073 666 I CB 2.289 40.359 38.000 0.117 0.000 1.251 666 I HN 0.265 nan 8.210 nan 0.000 0.426 667 V N 7.537 127.502 119.914 0.085 0.000 2.350 667 V HA 0.348 4.505 4.120 0.060 0.000 0.285 667 V C -1.979 174.181 176.094 0.110 0.000 1.014 667 V CA -1.398 60.941 62.300 0.065 0.000 0.831 667 V CB 1.373 33.213 31.823 0.028 0.000 1.000 667 V HN 0.591 nan 8.190 nan 0.000 0.433 671 N N 1.452 120.167 118.700 0.024 0.000 2.671 671 N HA 0.063 4.839 4.740 0.060 0.000 0.274 671 N C 1.082 176.621 175.510 0.048 0.000 1.188 671 N CA -0.576 52.491 53.050 0.028 0.000 1.065 671 N CB -0.010 38.495 38.487 0.030 0.000 1.415 671 N HN 0.280 nan 8.380 nan 0.000 0.511 672 I N 2.174 122.759 120.570 0.025 0.000 2.454 672 I HA -0.200 4.006 4.170 0.060 0.000 0.254 672 I C 2.392 178.500 176.117 -0.014 0.000 1.156 672 I CA 0.653 61.963 61.300 0.016 0.000 1.433 672 I CB -1.502 36.463 38.000 -0.057 0.000 1.082 672 I HN 0.491 nan 8.210 nan 0.000 0.432 673 A N 0.676 123.486 122.820 -0.017 0.000 2.019 673 A HA -0.267 4.089 4.320 0.060 0.000 0.219 673 A C 2.092 179.691 177.584 0.025 0.000 1.164 673 A CA 1.979 54.004 52.037 -0.020 0.000 0.644 673 A CB -0.659 18.333 19.000 -0.014 0.000 0.805 673 A HN 0.423 nan 8.150 nan 0.000 0.449 674 D N 0.496 120.938 120.400 0.071 0.000 2.123 674 D HA -0.157 4.519 4.640 0.060 0.000 0.196 674 D C 1.598 177.985 176.300 0.145 0.000 0.992 674 D CA 1.820 55.895 54.000 0.124 0.000 0.833 674 D CB -0.218 40.692 40.800 0.184 0.000 0.954 674 D HN 0.634 nan 8.370 nan 0.000 0.455 675 I N -3.706 116.967 120.570 0.173 0.000 4.057 675 I HA 0.461 4.667 4.170 0.060 0.000 0.334 675 I C 1.906 178.138 176.117 0.191 0.000 1.308 675 I CA 0.024 61.449 61.300 0.208 0.000 1.125 675 I CB 0.070 38.251 38.000 0.301 0.000 1.034 675 I HN -0.074 nan 8.210 nan 0.000 0.401 676 A N 1.478 124.326 122.820 0.047 0.000 2.024 676 A HA -0.151 4.205 4.320 0.060 0.000 0.220 676 A C 1.498 179.068 177.584 -0.023 0.000 1.164 676 A CA 1.925 53.882 52.037 -0.134 0.000 0.643 676 A CB -0.406 18.449 19.000 -0.243 0.000 0.806 676 A HN 0.516 nan 8.150 nan 0.000 0.451 677 D N -0.975 119.437 120.400 0.020 0.000 2.479 677 D HA 0.040 4.716 4.640 0.060 0.000 0.218 677 D C -0.113 176.213 176.300 0.044 0.000 1.177 677 D CA -0.230 53.784 54.000 0.024 0.000 0.830 677 D CB -0.174 40.629 40.800 0.006 0.000 1.014 677 D HN 0.338 nan 8.370 nan 0.000 0.503 678 N N 1.231 119.971 118.700 0.066 0.000 2.420 678 N HA 0.020 4.796 4.740 0.060 0.000 0.262 678 N C 1.375 176.916 175.510 0.051 0.000 1.144 678 N CA 0.099 53.186 53.050 0.061 0.000 0.952 678 N CB 1.432 39.967 38.487 0.080 0.000 1.081 678 N HN 0.012 nan 8.380 nan 0.000 0.480 679 G N 3.586 112.415 108.800 0.049 0.000 2.491 679 G HA2 -0.289 3.708 3.960 0.060 0.000 0.218 679 G HA3 -0.289 3.708 3.960 0.060 0.000 0.218 679 G C 0.958 175.902 174.900 0.073 0.000 1.180 679 G CA 0.671 45.802 45.100 0.052 0.000 0.774 679 G HN 0.617 nan 8.290 nan 0.000 0.562 680 D N 0.879 121.328 120.400 0.082 0.000 2.149 680 D HA -0.035 4.641 4.640 0.060 0.000 0.198 680 D C 2.755 179.046 176.300 -0.016 0.000 0.990 680 D CA 1.277 55.357 54.000 0.134 0.000 0.839 680 D CB -0.408 40.542 40.800 0.250 0.000 0.948 680 D HN 0.341 nan 8.370 nan 0.000 0.460 681 A N 0.906 123.554 122.820 -0.286 0.000 1.897 681 A HA -0.136 4.220 4.320 0.060 0.000 0.215 681 A C 2.000 179.361 177.584 -0.373 0.000 1.181 681 A CA 0.959 52.571 52.037 -0.708 0.000 0.620 681 A CB -0.369 18.131 19.000 -0.834 0.000 0.821 681 A HN 0.131 nan 8.150 nan 0.000 0.443 682 N N -1.160 117.477 118.700 -0.105 0.000 2.069 682 N HA -0.219 4.557 4.740 0.060 0.000 0.191 682 N C 1.713 177.208 175.510 -0.025 0.000 1.031 682 N CA 1.949 54.992 53.050 -0.011 0.000 0.852 682 N CB -0.528 38.027 38.487 0.114 0.000 1.018 682 N HN 0.686 nan 8.380 nan 0.000 0.423 683 Y N 0.625 120.886 120.300 -0.065 0.000 2.224 683 Y HA -0.272 4.314 4.550 0.060 0.000 0.289 683 Y C 2.458 178.314 175.900 -0.074 0.000 1.146 683 Y CA 1.227 59.291 58.100 -0.060 0.000 1.182 683 Y CB -0.396 38.038 38.460 -0.042 0.000 0.983 683 Y HN 0.017 nan 8.280 nan 0.000 0.524 684 Y N -0.125 120.040 120.300 -0.225 0.000 2.114 684 Y HA -0.345 4.241 4.550 0.060 0.000 0.282 684 Y C 2.136 177.835 175.900 -0.335 0.000 1.165 684 Y CA 1.827 59.769 58.100 -0.264 0.000 1.148 684 Y CB -0.538 37.773 38.460 -0.248 0.000 0.972 684 Y HN 0.131 nan 8.280 nan 0.000 0.504 685 L N -0.422 120.721 121.223 -0.134 0.000 2.046 685 L HA -0.263 4.113 4.340 0.060 0.000 0.208 685 L C 2.357 179.103 176.870 -0.206 0.000 1.077 685 L CA 1.869 56.605 54.840 -0.175 0.000 0.747 685 L CB -1.445 40.467 42.059 -0.246 0.000 0.896 685 L HN 0.385 nan 8.230 nan 0.000 0.432 686 M N -0.995 118.435 119.600 -0.283 0.000 2.149 686 M HA -0.240 4.276 4.480 0.060 0.000 0.261 686 M C 2.144 178.187 176.300 -0.429 0.000 1.064 686 M CA 1.634 56.756 55.300 -0.297 0.000 1.102 686 M CB -0.419 32.021 32.600 -0.266 0.000 1.369 686 M HN 0.266 nan 8.290 nan 0.000 0.408 687 E N 0.548 120.312 120.200 -0.726 0.000 2.047 687 E HA -0.157 4.229 4.350 0.060 0.000 0.191 687 E C 2.039 178.276 176.600 -0.605 0.000 0.987 687 E CA 1.213 57.145 56.400 -0.780 0.000 0.799 687 E CB 0.044 29.241 29.700 -0.838 0.000 0.752 687 E HN 0.474 nan 8.360 nan 0.000 0.449 688 A N 0.327 122.913 122.820 -0.390 0.000 1.898 688 A HA -0.186 4.170 4.320 0.060 0.000 0.216 688 A C 2.017 179.486 177.584 -0.193 0.000 1.181 688 A CA 1.318 53.213 52.037 -0.237 0.000 0.620 688 A CB -0.935 17.981 19.000 -0.139 0.000 0.819 688 A HN 0.526 nan 8.150 nan 0.000 0.442 689 Y N 0.786 120.927 120.300 -0.266 0.000 2.053 689 Y HA -0.311 4.275 4.550 0.060 0.000 0.277 689 Y C 2.422 178.191 175.900 -0.219 0.000 1.159 689 Y CA 2.554 60.525 58.100 -0.214 0.000 1.125 689 Y CB -0.347 38.002 38.460 -0.186 0.000 0.969 689 Y HN 0.331 nan 8.280 nan 0.000 0.492 690 K N -0.761 119.504 120.400 -0.225 0.000 2.074 690 K HA -0.257 4.099 4.320 0.060 0.000 0.209 690 K C 1.261 177.717 176.600 -0.240 0.000 1.048 690 K CA 2.227 58.348 56.287 -0.276 0.000 0.926 690 K CB -0.475 31.819 32.500 -0.344 0.000 0.713 690 K HN 0.621 nan 8.250 nan 0.000 0.444 691 H N -0.144 118.803 119.070 -0.206 0.000 2.524 691 H HA 0.195 4.787 4.556 0.060 0.000 0.280 691 H C -0.120 175.050 175.328 -0.264 0.000 1.018 691 H CA 0.192 56.121 56.048 -0.197 0.000 1.165 691 H CB 0.172 29.814 29.762 -0.200 0.000 1.411 691 H HN 0.122 nan 8.280 nan 0.000 0.569 692 L N -0.069 121.001 121.223 -0.254 0.000 4.140 692 L HA -0.259 4.118 4.340 0.060 0.000 0.406 692 L C -0.415 176.193 176.870 -0.436 0.000 1.175 692 L CA 0.502 55.104 54.840 -0.396 0.000 0.939 692 L CB -1.778 40.024 42.059 -0.428 0.000 2.105 692 L HN 0.264 nan 8.230 nan 0.000 0.803 693 K N 0.897 121.106 120.400 -0.318 0.000 2.174 693 K HA 0.488 4.844 4.320 0.060 0.000 0.275 693 K C -2.132 174.327 176.600 -0.236 0.000 1.015 693 K CA -1.815 54.304 56.287 -0.279 0.000 0.933 693 K CB 0.629 33.019 32.500 -0.184 0.000 1.025 693 K HN -0.213 nan 8.250 nan 0.000 0.463 694 P HA 0.015 nan 4.420 nan 0.000 0.265 694 P C -0.754 176.475 177.300 -0.119 0.000 1.193 694 P CA 0.484 63.479 63.100 -0.176 0.000 0.765 694 P CB 0.396 31.994 31.700 -0.170 0.000 0.823 695 I N 1.815 122.327 120.570 -0.096 0.000 2.498 695 I HA 0.622 4.828 4.170 0.060 0.000 0.290 695 I C -0.333 175.733 176.117 -0.085 0.000 1.032 695 I CA -0.839 60.424 61.300 -0.061 0.000 1.073 695 I CB 2.221 40.214 38.000 -0.013 0.000 1.251 695 I HN 0.259 nan 8.210 nan 0.000 0.426 696 A N 7.558 130.333 122.820 -0.074 0.000 2.343 696 A HA 0.887 5.243 4.320 0.060 0.000 0.308 696 A C -1.147 176.524 177.584 0.145 0.000 1.092 696 A CA -0.441 51.529 52.037 -0.112 0.000 0.751 696 A CB 1.048 19.791 19.000 -0.428 0.000 1.203 696 A HN 0.654 nan 8.150 nan 0.000 0.452 697 L N 1.972 123.340 121.223 0.242 0.000 2.356 697 L HA 0.779 5.155 4.340 0.060 0.000 0.277 697 L C 0.237 177.329 176.870 0.370 0.000 0.996 697 L CA -0.619 54.391 54.840 0.284 0.000 0.822 697 L CB 2.058 44.228 42.059 0.185 0.000 1.256 697 L HN 0.768 nan 8.230 nan 0.000 0.413 698 A N 2.087 125.018 122.820 0.185 0.000 2.318 698 A HA 0.838 5.195 4.320 0.060 0.000 0.324 698 A C 0.610 178.176 177.584 -0.030 0.000 1.170 698 A CA 0.215 52.212 52.037 -0.066 0.000 0.810 698 A CB 1.214 19.976 19.000 -0.396 0.000 1.198 698 A HN 0.992 nan 8.150 nan 0.000 0.484 699 G N 2.092 110.867 108.800 -0.041 0.000 2.651 699 G HA2 -0.364 3.633 3.960 0.060 0.000 0.315 699 G HA3 -0.364 3.633 3.960 0.060 0.000 0.315 699 G C 0.544 175.444 174.900 0.000 0.000 1.258 699 G CA 0.978 46.062 45.100 -0.025 0.000 1.002 699 G HN 0.708 nan 8.290 nan 0.000 0.551 700 D N 1.260 121.655 120.400 -0.007 0.000 2.310 700 D HA 0.184 4.860 4.640 0.060 0.000 0.212 700 D C 2.651 178.951 176.300 -0.001 0.000 0.965 700 D CA 1.630 55.620 54.000 -0.016 0.000 0.879 700 D CB -0.726 40.056 40.800 -0.030 0.000 0.921 700 D HN 0.782 nan 8.370 nan 0.000 0.510 701 A N 0.941 123.798 122.820 0.062 0.000 2.032 701 A HA -0.229 4.127 4.320 0.060 0.000 0.221 701 A C 2.067 179.769 177.584 0.197 0.000 1.165 701 A CA 1.034 53.181 52.037 0.184 0.000 0.645 701 A CB -0.512 18.618 19.000 0.217 0.000 0.807 701 A HN 0.151 nan 8.150 nan 0.000 0.453 702 R N -0.303 120.262 120.500 0.107 0.000 2.226 702 R HA -0.177 4.199 4.340 0.060 0.000 0.246 702 R C 1.910 178.226 176.300 0.027 0.000 1.161 702 R CA 1.528 57.675 56.100 0.078 0.000 0.997 702 R CB -0.281 30.049 30.300 0.051 0.000 0.870 702 R HN 0.558 nan 8.270 nan 0.000 0.465 703 K N -0.242 120.127 120.400 -0.052 0.000 2.160 703 K HA -0.173 4.183 4.320 0.060 0.000 0.206 703 K C 1.585 178.083 176.600 -0.169 0.000 1.047 703 K CA 1.421 57.616 56.287 -0.154 0.000 0.930 703 K CB -0.180 32.155 32.500 -0.275 0.000 0.720 703 K HN 0.200 nan 8.250 nan 0.000 0.450 704 F N 1.347 121.275 119.950 -0.036 0.000 2.546 704 F HA -0.125 4.438 4.527 0.061 0.000 0.298 704 F C 2.022 177.777 175.800 -0.074 0.000 1.120 704 F CA 0.768 58.735 58.000 -0.055 0.000 1.456 704 F CB -0.022 38.945 39.000 -0.055 0.000 1.088 704 F HN -0.037 nan 8.300 nan 0.000 0.572 705 K N 0.359 120.813 120.400 0.090 0.000 2.113 705 K HA -0.249 4.108 4.320 0.060 0.000 0.208 705 K C 2.329 178.909 176.600 -0.033 0.000 1.047 705 K CA 1.321 57.613 56.287 0.008 0.000 0.928 705 K CB -0.404 32.095 32.500 -0.001 0.000 0.716 705 K HN 0.277 nan 8.250 nan 0.000 0.446 706 A N 0.404 123.209 122.820 -0.025 0.000 1.933 706 A HA -0.203 4.153 4.320 0.060 0.000 0.218 706 A C 2.234 179.793 177.584 -0.042 0.000 1.175 706 A CA 2.228 54.240 52.037 -0.040 0.000 0.628 706 A CB -1.003 17.971 19.000 -0.043 0.000 0.814 706 A HN 0.374 nan 8.150 nan 0.000 0.444 707 T N 0.320 114.869 114.554 -0.008 0.000 2.759 707 T HA -0.112 4.275 4.350 0.060 0.000 0.269 707 T C 1.392 176.037 174.700 -0.091 0.000 1.042 707 T CA 1.618 63.715 62.100 -0.005 0.000 1.140 707 T CB -0.564 68.360 68.868 0.092 0.000 0.864 707 T HN 0.652 nan 8.240 nan 0.000 0.455 708 I N -2.473 117.992 120.570 -0.175 0.000 3.891 708 I HA 0.482 4.688 4.170 0.060 0.000 0.331 708 I C 0.346 176.216 176.117 -0.411 0.000 1.406 708 I CA -0.484 60.574 61.300 -0.404 0.000 1.139 708 I CB -0.215 37.386 38.000 -0.664 0.000 1.056 708 I HN -0.014 nan 8.210 nan 0.000 0.399 709 K N 1.831 122.107 120.400 -0.206 0.000 3.096 709 K HA -0.104 4.252 4.320 0.060 0.000 0.266 709 K C -0.376 176.147 176.600 -0.127 0.000 1.043 709 K CA 0.453 56.658 56.287 -0.137 0.000 0.758 709 K CB -1.053 31.386 32.500 -0.102 0.000 1.260 709 K HN 0.448 nan 8.250 nan 0.000 0.481 710 I N 0.584 121.079 120.570 -0.125 0.000 2.472 710 I HA 0.327 4.533 4.170 0.060 0.000 0.290 710 I C 1.379 177.475 176.117 -0.035 0.000 1.016 710 I CA -0.660 60.597 61.300 -0.072 0.000 1.348 710 I CB 0.759 38.720 38.000 -0.065 0.000 1.417 710 I HN 0.255 nan 8.210 nan 0.000 0.521 711 A N 4.498 127.308 122.820 -0.016 0.000 2.346 711 A HA 0.130 4.486 4.320 0.060 0.000 0.252 711 A C 0.996 178.576 177.584 -0.007 0.000 1.089 711 A CA -0.234 51.798 52.037 -0.009 0.000 0.797 711 A CB 0.130 19.130 19.000 -0.001 0.000 1.047 711 A HN 0.764 nan 8.150 nan 0.000 0.494 712 D N 0.058 120.455 120.400 -0.006 0.000 2.178 712 D HA -0.165 4.511 4.640 0.060 0.000 0.201 712 D C 1.958 178.259 176.300 0.002 0.000 0.980 712 D CA 2.023 56.021 54.000 -0.003 0.000 0.842 712 D CB -0.091 40.706 40.800 -0.004 0.000 0.948 712 D HN 0.806 nan 8.370 nan 0.000 0.472 713 Q N 0.138 119.940 119.800 0.003 0.000 2.444 713 Q HA 0.269 4.645 4.340 0.060 0.000 0.206 713 Q C 0.982 176.986 176.000 0.007 0.000 0.948 713 Q CA 0.571 56.377 55.803 0.005 0.000 0.946 713 Q CB 0.257 28.997 28.738 0.005 0.000 1.027 713 Q HN 0.081 nan 8.270 nan 0.000 0.513 714 G N 1.699 110.503 108.800 0.006 0.000 2.728 714 G HA2 -0.230 3.766 3.960 0.060 0.000 0.294 714 G HA3 -0.230 3.766 3.960 0.060 0.000 0.294 714 G C -1.108 173.797 174.900 0.008 0.000 1.342 714 G CA -0.230 44.874 45.100 0.008 0.000 0.866 714 G HN 0.569 nan 8.290 nan 0.000 0.534 715 E N -0.699 119.507 120.200 0.010 0.000 2.390 715 E HA 0.545 4.931 4.350 0.060 0.000 0.277 715 E C -0.702 175.894 176.600 -0.007 0.000 0.939 715 E CA -1.071 55.335 56.400 0.010 0.000 0.769 715 E CB 1.556 31.275 29.700 0.032 0.000 1.251 715 E HN 0.422 nan 8.360 nan 0.000 0.450 716 E N 0.926 121.115 120.200 -0.019 0.000 2.585 716 E HA 0.119 4.505 4.350 0.060 0.000 0.252 716 E C 0.826 177.387 176.600 -0.064 0.000 0.981 716 E CA 1.761 58.135 56.400 -0.043 0.000 0.943 716 E CB 0.722 30.395 29.700 -0.044 0.000 0.923 716 E HN 0.937 nan 8.360 nan 0.000 0.486 717 G N 3.055 111.805 108.800 -0.084 0.000 2.218 717 G HA2 -0.198 3.798 3.960 0.060 0.000 0.216 717 G HA3 -0.198 3.798 3.960 0.060 0.000 0.216 717 G C 0.140 174.989 174.900 -0.085 0.000 0.994 717 G CA -0.413 44.617 45.100 -0.118 0.000 0.637 717 G HN 0.421 nan 8.290 nan 0.000 0.505 718 I N 2.351 122.894 120.570 -0.046 0.000 2.354 718 I HA 0.462 4.668 4.170 0.060 0.000 0.286 718 I C 0.507 176.583 176.117 -0.068 0.000 1.007 718 I CA -1.058 60.223 61.300 -0.033 0.000 1.167 718 I CB 1.173 39.183 38.000 0.017 0.000 1.320 718 I HN -0.110 nan 8.210 nan 0.000 0.458 719 V N 7.638 127.472 119.914 -0.134 0.000 2.498 719 V HA 0.329 4.485 4.120 0.060 0.000 0.279 719 V C 0.323 176.353 176.094 -0.107 0.000 1.048 719 V CA -0.338 61.837 62.300 -0.208 0.000 0.967 719 V CB 1.144 32.694 31.823 -0.456 0.000 0.988 719 V HN 0.870 nan 8.190 nan 0.000 0.473 720 E N 4.366 124.582 120.200 0.027 0.000 2.390 720 E HA 0.890 5.277 4.350 0.060 0.000 0.277 720 E C -1.015 175.736 176.600 0.253 0.000 0.939 720 E CA -1.005 55.512 56.400 0.195 0.000 0.769 720 E CB 2.621 32.388 29.700 0.111 0.000 1.251 720 E HN 0.810 nan 8.360 nan 0.000 0.450 721 A N 1.573 124.560 122.820 0.278 0.000 2.544 721 A HA 0.304 4.660 4.320 0.060 0.000 0.291 721 A C -0.536 177.072 177.584 0.041 0.000 1.055 721 A CA -0.558 51.578 52.037 0.164 0.000 0.651 721 A CB 1.024 20.170 19.000 0.245 0.000 1.296 721 A HN 0.612 nan 8.150 nan 0.000 0.431 722 D N 0.505 120.906 120.400 0.001 0.000 2.182 722 D HA 0.018 4.694 4.640 0.060 0.000 0.201 722 D C 1.028 177.271 176.300 -0.094 0.000 0.986 722 D CA 2.377 56.357 54.000 -0.034 0.000 0.847 722 D CB 0.052 40.837 40.800 -0.024 0.000 0.942 722 D HN 0.881 nan 8.370 nan 0.000 0.467 723 S N -1.714 113.887 115.700 -0.164 0.000 2.596 723 S HA 0.660 5.166 4.470 0.060 0.000 0.270 723 S C -0.997 173.280 174.600 -0.538 0.000 1.155 723 S CA -0.890 57.152 58.200 -0.264 0.000 0.827 723 S CB 2.087 65.190 63.200 -0.162 0.000 1.130 723 S HN 0.020 nan 8.310 nan 0.000 0.467 724 A N 1.768 124.198 122.820 -0.650 0.000 2.539 724 A HA 0.520 4.876 4.320 0.060 0.000 0.306 724 A C 0.034 177.424 177.584 -0.325 0.000 1.392 724 A CA -0.247 51.218 52.037 -0.953 0.000 1.060 724 A CB -0.707 17.921 19.000 -0.621 0.000 1.134 724 A HN 0.753 nan 8.150 nan 0.000 0.542 725 D N 2.005 122.319 120.400 -0.142 0.000 2.475 725 D HA 0.449 5.125 4.640 0.060 0.000 0.286 725 D C 1.807 178.125 176.300 0.029 0.000 1.205 725 D CA 0.568 54.553 54.000 -0.024 0.000 1.092 725 D CB 0.501 41.357 40.800 0.093 0.000 1.147 725 D HN 0.388 nan 8.370 nan 0.000 0.575 726 G N -0.004 108.816 108.800 0.035 0.000 2.942 726 G HA2 -0.218 3.778 3.960 0.060 0.000 0.199 726 G HA3 -0.218 3.778 3.960 0.060 0.000 0.199 726 G C 1.091 176.039 174.900 0.080 0.000 1.440 726 G CA 1.929 47.056 45.100 0.046 0.000 0.815 726 G HN 0.439 nan 8.290 nan 0.000 0.675 727 S N -0.385 115.369 115.700 0.090 0.000 2.605 727 S HA 0.187 4.693 4.470 0.060 0.000 0.217 727 S C 1.737 176.410 174.600 0.122 0.000 0.958 727 S CA 0.412 58.663 58.200 0.086 0.000 0.919 727 S CB -0.212 63.019 63.200 0.051 0.000 0.780 727 S HN 0.369 nan 8.310 nan 0.000 0.507 728 F N 2.460 122.408 119.950 -0.003 0.000 2.102 728 F HA -0.039 4.524 4.527 0.060 0.000 0.298 728 F C 2.157 177.954 175.800 -0.006 0.000 1.105 728 F CA 1.577 59.575 58.000 -0.004 0.000 1.239 728 F CB -0.198 38.801 39.000 -0.002 0.000 0.991 728 F HN 0.174 nan 8.300 nan 0.000 0.474 729 M N 0.049 119.792 119.600 0.238 0.000 2.200 729 M HA -0.153 4.363 4.480 0.060 0.000 0.265 729 M C 1.776 178.078 176.300 0.003 0.000 1.066 729 M CA 1.249 56.605 55.300 0.095 0.000 1.127 729 M CB -1.312 31.374 32.600 0.144 0.000 1.379 729 M HN 0.132 nan 8.290 nan 0.000 0.420 730 D N 0.621 121.032 120.400 0.018 0.000 2.117 730 D HA -0.148 4.528 4.640 0.060 0.000 0.197 730 D C 1.951 178.228 176.300 -0.038 0.000 0.987 730 D CA 1.155 55.151 54.000 -0.006 0.000 0.829 730 D CB -0.114 40.691 40.800 0.007 0.000 0.961 730 D HN 0.471 nan 8.370 nan 0.000 0.460 731 E N 0.326 120.490 120.200 -0.061 0.000 2.077 731 E HA -0.135 4.251 4.350 0.060 0.000 0.193 731 E C 2.104 178.619 176.600 -0.142 0.000 0.989 731 E CA 0.284 56.624 56.400 -0.099 0.000 0.800 731 E CB -0.034 29.593 29.700 -0.122 0.000 0.746 731 E HN 0.159 nan 8.360 nan 0.000 0.452 732 L N 0.890 121.995 121.223 -0.198 0.000 2.027 732 L HA -0.149 4.227 4.340 0.060 0.000 0.206 732 L C 2.031 178.827 176.870 -0.123 0.000 1.074 732 L CA 1.349 56.064 54.840 -0.208 0.000 0.745 732 L CB -0.399 41.493 42.059 -0.277 0.000 0.898 732 L HN 0.224 nan 8.230 nan 0.000 0.433 733 L N 0.042 121.215 121.223 -0.085 0.000 2.131 733 L HA -0.150 4.227 4.340 0.060 0.000 0.210 733 L C 2.608 179.450 176.870 -0.047 0.000 1.092 733 L CA 1.607 56.415 54.840 -0.053 0.000 0.759 733 L CB -1.829 40.211 42.059 -0.031 0.000 0.903 733 L HN 0.281 nan 8.230 nan 0.000 0.435 734 T N -0.058 114.465 114.554 -0.052 0.000 2.777 734 T HA -0.135 4.252 4.350 0.060 0.000 0.266 734 T C 2.121 176.787 174.700 -0.056 0.000 1.040 734 T CA 0.936 63.011 62.100 -0.041 0.000 1.141 734 T CB -0.172 68.673 68.868 -0.038 0.000 0.868 734 T HN 0.206 nan 8.240 nan 0.000 0.444 735 L N 0.307 121.477 121.223 -0.087 0.000 2.042 735 L HA -0.102 4.275 4.340 0.060 0.000 0.210 735 L C 2.699 179.500 176.870 -0.114 0.000 1.076 735 L CA 1.356 56.125 54.840 -0.119 0.000 0.749 735 L CB -0.604 41.363 42.059 -0.153 0.000 0.893 735 L HN 0.296 nan 8.230 nan 0.000 0.432 736 M N -0.702 118.846 119.600 -0.085 0.000 2.175 736 M HA -0.162 4.354 4.480 0.060 0.000 0.264 736 M C 2.513 178.811 176.300 -0.002 0.000 1.063 736 M CA 1.664 56.932 55.300 -0.054 0.000 1.119 736 M CB -0.513 32.066 32.600 -0.036 0.000 1.377 736 M HN 0.321 nan 8.290 nan 0.000 0.415 737 A N 0.374 123.194 122.820 -0.000 0.000 2.024 737 A HA -0.047 4.309 4.320 0.060 0.000 0.220 737 A C 2.152 179.776 177.584 0.068 0.000 1.164 737 A CA 1.876 53.934 52.037 0.034 0.000 0.643 737 A CB -0.692 18.322 19.000 0.022 0.000 0.806 737 A HN 0.527 nan 8.150 nan 0.000 0.451 738 A N -3.059 119.778 122.820 0.029 0.000 2.275 738 A HA 0.375 4.731 4.320 0.060 0.000 0.212 738 A C 0.914 178.516 177.584 0.030 0.000 1.201 738 A CA 1.255 53.319 52.037 0.045 0.000 0.843 738 A CB -0.374 18.607 19.000 -0.031 0.000 0.873 738 A HN 1.014 nan 8.150 nan 0.000 0.492 739 H N -1.351 117.658 119.070 -0.100 0.000 4.823 739 H HA -0.174 4.418 4.556 0.060 0.000 0.064 739 H C 0.037 175.152 175.328 -0.355 0.000 0.599 739 H CA 2.313 58.288 56.048 -0.121 0.000 0.956 739 H CB -0.620 29.188 29.762 0.076 0.000 0.432 739 H HN 0.460 nan 8.280 nan 0.000 0.798 740 R N -0.474 119.451 120.500 -0.959 0.000 2.799 740 R HA 0.635 5.011 4.340 0.060 0.000 0.270 740 R C -0.789 174.681 176.300 -1.383 0.000 1.010 740 R CA -0.264 55.063 56.100 -1.288 0.000 0.916 740 R CB 1.658 30.889 30.300 -1.783 0.000 1.228 740 R HN 0.055 nan 8.270 nan 0.000 0.469 741 V N 2.120 121.433 119.914 -1.001 0.000 2.218 741 V HA 0.130 4.286 4.120 0.060 0.000 0.261 741 V C 0.672 176.406 176.094 -0.601 0.000 1.142 741 V CA -0.500 61.394 62.300 -0.678 0.000 0.965 741 V CB -0.137 31.426 31.823 -0.434 0.000 1.190 741 V HN 0.713 nan 8.190 nan 0.000 0.478 742 W N 1.606 122.614 121.300 -0.486 0.000 2.342 742 W HA -0.214 4.482 4.660 0.060 0.000 0.297 742 W C 2.583 178.878 176.519 -0.374 0.000 1.213 742 W CA 1.025 57.986 57.345 -0.639 0.000 1.251 742 W CB -0.437 28.231 29.460 -1.321 0.000 1.136 742 W HN 0.652 nan 8.180 nan 0.000 0.526 743 S N 0.838 116.485 115.700 -0.088 0.000 2.465 743 S HA -0.220 4.286 4.470 0.060 0.000 0.241 743 S C 1.718 176.280 174.600 -0.064 0.000 1.000 743 S CA 1.197 59.367 58.200 -0.050 0.000 0.964 743 S CB -0.508 62.662 63.200 -0.049 0.000 0.763 743 S HN 0.429 nan 8.310 nan 0.000 0.512 744 R N 0.680 121.104 120.500 -0.127 0.000 2.276 744 R HA 0.213 4.589 4.340 0.060 0.000 0.203 744 R C 1.874 178.110 176.300 -0.106 0.000 1.017 744 R CA 0.525 56.532 56.100 -0.155 0.000 1.010 744 R CB -0.362 29.746 30.300 -0.320 0.000 0.900 744 R HN 0.494 nan 8.270 nan 0.000 0.469 745 I N 1.950 122.494 120.570 -0.044 0.000 2.118 745 I HA -0.239 3.967 4.170 0.060 0.000 0.241 745 I C -0.746 175.393 176.117 0.036 0.000 1.070 745 I CA 1.379 62.693 61.300 0.023 0.000 1.327 745 I CB -1.063 36.994 38.000 0.096 0.000 1.034 745 I HN 0.164 nan 8.210 nan 0.000 0.405 746 P HA -0.189 nan 4.420 nan 0.000 0.217 746 P C 1.186 178.514 177.300 0.048 0.000 1.148 746 P CA 1.629 64.757 63.100 0.046 0.000 0.828 746 P CB -0.117 31.607 31.700 0.040 0.000 0.783 747 K N -0.361 120.064 120.400 0.042 0.000 2.296 747 K HA 0.006 4.363 4.320 0.060 0.000 0.200 747 K C 2.116 178.777 176.600 0.101 0.000 1.048 747 K CA 0.832 57.166 56.287 0.078 0.000 0.966 747 K CB -0.551 32.021 32.500 0.120 0.000 0.754 747 K HN 0.296 nan 8.250 nan 0.000 0.466 748 I N -1.280 119.321 120.570 0.053 0.000 2.676 748 I HA -0.127 4.079 4.170 0.060 0.000 0.259 748 I C 0.915 177.075 176.117 0.072 0.000 1.194 748 I CA 1.297 62.630 61.300 0.056 0.000 1.473 748 I CB -0.115 37.873 38.000 -0.019 0.000 1.096 748 I HN -0.115 nan 8.210 nan 0.000 0.443 749 D N 1.945 122.387 120.400 0.071 0.000 2.178 749 D HA -0.128 4.548 4.640 0.060 0.000 0.202 749 D C 2.082 178.421 176.300 0.065 0.000 0.974 749 D CA 1.189 55.231 54.000 0.071 0.000 0.841 749 D CB -0.069 40.775 40.800 0.072 0.000 0.953 749 D HN 0.344 nan 8.370 nan 0.000 0.478 750 K N 0.464 120.902 120.400 0.064 0.000 2.063 750 K HA -0.012 4.345 4.320 0.060 0.000 0.208 750 K C 1.077 177.709 176.600 0.053 0.000 1.048 750 K CA 0.191 56.511 56.287 0.054 0.000 0.928 750 K CB -0.022 32.508 32.500 0.050 0.000 0.713 750 K HN 0.202 nan 8.250 nan 0.000 0.442 751 I N 3.335 123.945 120.570 0.067 0.000 2.587 751 I HA 0.048 4.255 4.170 0.060 0.000 0.284 751 I C -2.228 173.920 176.117 0.052 0.000 1.134 751 I CA -1.936 59.399 61.300 0.058 0.000 1.410 751 I CB 0.707 38.763 38.000 0.093 0.000 1.392 751 I HN 0.016 nan 8.210 nan 0.000 0.545 752 P HA 0.329 nan 4.420 nan 0.000 0.256 752 P C -0.901 176.457 177.300 0.095 0.000 1.689 752 P CA -0.088 63.048 63.100 0.060 0.000 1.124 752 P CB 0.498 32.227 31.700 0.049 0.000 1.766 753 A N 0.000 122.878 122.820 0.096 0.000 2.254 753 A HA 0.000 4.356 4.320 0.060 0.000 0.244 753 A CA 0.000 52.135 52.037 0.163 0.000 0.836 753 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 753 A HN 0.000 nan 8.150 nan 0.000 0.486