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 3l5d_1_A DATA FIRST_RESID 58 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPXXXXKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AGFPLNQSEV LASVGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEDVATSQ DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYNI 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 58 G HA2 0.000 nan 3.960 nan 0.000 0.244 58 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 58 G C 0.000 174.930 174.900 0.050 0.000 0.946 58 G CA 0.000 45.148 45.100 0.081 0.000 0.502 59 S N 0.960 116.685 115.700 0.042 0.000 2.556 59 S HA 0.232 4.708 4.470 0.010 0.000 0.216 59 S C 0.232 174.552 174.600 -0.466 0.000 0.970 59 S CA 0.094 58.164 58.200 -0.217 0.000 0.912 59 S CB -0.104 62.896 63.200 -0.334 0.000 0.790 59 S HN 0.477 nan 8.310 nan 0.000 0.504 60 F N 0.344 120.315 119.950 0.036 0.000 2.831 60 F HA 0.337 4.870 4.527 0.009 0.000 0.355 60 F C 1.174 176.998 175.800 0.039 0.000 1.341 60 F CA -0.545 57.481 58.000 0.044 0.000 1.201 60 F CB -0.089 38.946 39.000 0.059 0.000 1.058 60 F HN -0.130 nan 8.300 nan 0.000 0.514 61 V N -0.062 119.919 119.914 0.112 0.000 2.546 61 V HA -0.314 3.812 4.120 0.010 0.000 0.254 61 V C 2.356 178.510 176.094 0.101 0.000 1.076 61 V CA 2.279 64.629 62.300 0.084 0.000 1.087 61 V CB -0.344 31.502 31.823 0.039 0.000 0.674 61 V HN 0.602 nan 8.190 nan 0.000 0.470 62 E N -0.483 119.790 120.200 0.121 0.000 2.274 62 E HA -0.138 4.218 4.350 0.010 0.000 0.194 62 E C 2.022 178.721 176.600 0.166 0.000 0.996 62 E CA 0.907 57.388 56.400 0.135 0.000 0.840 62 E CB 0.011 29.782 29.700 0.119 0.000 0.772 62 E HN 0.609 nan 8.360 nan 0.000 0.491 63 M N 0.111 119.814 119.600 0.171 0.000 2.414 63 M HA 0.124 4.610 4.480 0.010 0.000 0.251 63 M C 0.141 176.501 176.300 0.101 0.000 1.116 63 M CA -0.173 55.217 55.300 0.150 0.000 1.056 63 M CB 1.361 34.054 32.600 0.155 0.000 1.388 63 M HN -0.177 nan 8.290 nan 0.000 0.487 64 V N 2.780 122.749 119.914 0.092 0.000 2.655 64 V HA -0.065 4.061 4.120 0.010 0.000 0.300 64 V C 0.206 176.304 176.094 0.007 0.000 1.044 64 V CA 0.558 62.885 62.300 0.045 0.000 1.095 64 V CB 0.316 32.162 31.823 0.039 0.000 0.952 64 V HN 0.543 nan 8.190 nan 0.000 0.485 65 D N 2.721 123.113 120.400 -0.014 0.000 2.981 65 D HA -0.167 4.479 4.640 0.010 0.000 0.223 65 D C 0.856 177.113 176.300 -0.071 0.000 1.151 65 D CA 1.224 55.199 54.000 -0.041 0.000 0.827 65 D CB -1.167 39.605 40.800 -0.045 0.000 1.101 65 D HN 0.918 nan 8.370 nan 0.000 0.426 66 N N 0.130 118.803 118.700 -0.046 0.000 2.336 66 N HA -0.001 4.745 4.740 0.010 0.000 0.189 66 N C 0.403 175.882 175.510 -0.052 0.000 1.113 66 N CA 0.159 53.176 53.050 -0.056 0.000 0.858 66 N CB 0.181 38.695 38.487 0.045 0.000 0.970 66 N HN 0.342 nan 8.380 nan 0.000 0.471 67 L N 0.085 121.269 121.223 -0.065 0.000 2.334 67 L HA 0.559 4.904 4.340 0.010 0.000 0.272 67 L C 0.289 177.066 176.870 -0.155 0.000 1.020 67 L CA -0.888 53.894 54.840 -0.097 0.000 0.812 67 L CB 1.619 43.657 42.059 -0.035 0.000 1.264 67 L HN -0.086 nan 8.230 nan 0.000 0.439 68 R N 0.334 120.600 120.500 -0.391 0.000 2.808 68 R HA 0.842 5.188 4.340 0.010 0.000 0.272 68 R C -0.467 175.462 176.300 -0.618 0.000 0.995 68 R CA -0.539 55.275 56.100 -0.476 0.000 0.917 68 R CB 2.316 32.323 30.300 -0.489 0.000 1.217 68 R HN 0.864 nan 8.270 nan 0.000 0.471 69 G N 0.941 109.527 108.800 -0.356 0.000 2.298 69 G HA2 0.027 3.993 3.960 0.010 0.000 0.309 69 G HA3 0.027 3.993 3.960 0.010 0.000 0.309 69 G C -1.793 172.717 174.900 -0.649 0.000 1.279 69 G CA -0.507 44.355 45.100 -0.396 0.000 1.042 69 G HN 0.701 nan 8.290 nan 0.000 0.480 70 K N -2.324 117.539 120.400 -0.895 0.000 2.607 70 K HA 0.679 5.004 4.320 0.010 0.000 0.287 70 K C 1.229 177.534 176.600 -0.491 0.000 0.996 70 K CA 0.115 56.003 56.287 -0.666 0.000 0.876 70 K CB 1.132 33.490 32.500 -0.236 0.000 1.496 70 K HN 1.349 nan 8.250 nan 0.000 0.415 71 S N 0.140 115.789 115.700 -0.083 0.000 2.374 71 S HA -0.177 4.298 4.470 0.010 0.000 0.227 71 S C 1.905 176.528 174.600 0.037 0.000 1.037 71 S CA 1.525 59.778 58.200 0.088 0.000 1.024 71 S CB -1.033 62.253 63.200 0.143 0.000 0.861 71 S HN 0.823 nan 8.310 nan 0.000 0.456 72 G N 0.608 109.413 108.800 0.008 0.000 2.443 72 G HA2 -0.037 3.929 3.960 0.010 0.000 0.219 72 G HA3 -0.037 3.929 3.960 0.010 0.000 0.219 72 G C 1.444 176.366 174.900 0.036 0.000 1.131 72 G CA 0.606 45.719 45.100 0.023 0.000 0.775 72 G HN 0.658 nan 8.290 nan 0.000 0.547 73 Q N -0.880 118.937 119.800 0.028 0.000 2.214 73 Q HA 0.393 4.739 4.340 0.010 0.000 0.229 73 Q C 0.743 176.899 176.000 0.259 0.000 0.835 73 Q CA 0.180 56.054 55.803 0.118 0.000 0.953 73 Q CB 1.578 30.355 28.738 0.065 0.000 1.131 73 Q HN 0.458 nan 8.270 nan 0.000 0.501 74 G N 0.683 109.526 108.800 0.072 0.000 2.663 74 G HA2 -0.215 3.750 3.960 0.010 0.000 0.686 74 G HA3 -0.215 3.750 3.960 0.010 0.000 0.686 74 G C -1.389 173.451 174.900 -0.101 0.000 1.246 74 G CA -0.995 44.129 45.100 0.038 0.000 0.795 74 G HN 0.122 nan 8.290 nan 0.000 0.627 75 Y N 0.339 120.651 120.300 0.020 0.000 2.330 75 Y HA 0.667 5.222 4.550 0.009 0.000 0.336 75 Y C 0.729 176.604 175.900 -0.041 0.000 1.036 75 Y CA -0.161 57.910 58.100 -0.048 0.000 1.125 75 Y CB 1.637 40.049 38.460 -0.080 0.000 1.194 75 Y HN 0.791 nan 8.280 nan 0.000 0.469 76 Y N 0.325 120.672 120.300 0.077 0.000 2.576 76 Y HA 0.832 5.388 4.550 0.010 0.000 0.346 76 Y C -1.663 174.260 175.900 0.039 0.000 1.018 76 Y CA -1.737 56.370 58.100 0.011 0.000 1.050 76 Y CB 0.972 39.460 38.460 0.046 0.000 1.280 76 Y HN 0.413 nan 8.280 nan 0.000 0.474 77 V N 1.691 121.717 119.914 0.186 0.000 2.864 77 V HA 0.404 4.529 4.120 0.010 0.000 0.314 77 V C -0.742 175.460 176.094 0.180 0.000 1.073 77 V CA -0.863 61.506 62.300 0.116 0.000 0.956 77 V CB 1.806 33.641 31.823 0.019 0.000 1.023 77 V HN 0.990 nan 8.190 nan 0.000 0.435 78 E N 5.076 125.382 120.200 0.177 0.000 2.338 78 E HA 0.491 4.847 4.350 0.010 0.000 0.272 78 E C -0.845 175.799 176.600 0.072 0.000 1.029 78 E CA -0.245 56.250 56.400 0.158 0.000 0.872 78 E CB 0.925 30.744 29.700 0.198 0.000 1.015 78 E HN 0.682 nan 8.360 nan 0.000 0.417 79 M N 1.879 121.503 119.600 0.040 0.000 2.631 79 M HA 0.342 4.828 4.480 0.010 0.000 0.288 79 M C -0.764 175.540 176.300 0.005 0.000 1.260 79 M CA -0.940 54.353 55.300 -0.013 0.000 0.842 79 M CB 2.531 35.091 32.600 -0.067 0.000 1.743 79 M HN 0.572 nan 8.290 nan 0.000 0.461 80 T N -0.417 114.134 114.554 -0.004 0.000 2.876 80 T HA 0.820 5.176 4.350 0.010 0.000 0.289 80 T C -0.769 173.937 174.700 0.009 0.000 1.014 80 T CA -0.810 61.293 62.100 0.005 0.000 0.986 80 T CB 1.588 70.460 68.868 0.007 0.000 1.021 80 T HN 0.703 nan 8.240 nan 0.000 0.458 81 V N -1.033 118.871 119.914 -0.015 0.000 2.709 81 V HA 0.991 5.117 4.120 0.010 0.000 0.308 81 V C 0.405 176.515 176.094 0.027 0.000 1.062 81 V CA 0.142 62.408 62.300 -0.057 0.000 0.901 81 V CB 0.637 32.250 31.823 -0.350 0.000 1.003 81 V HN 2.056 nan 8.190 nan 0.000 0.425 82 G N 3.053 111.912 108.800 0.099 0.000 2.756 82 G HA2 0.146 4.111 3.960 0.010 0.000 0.678 82 G HA3 0.146 4.111 3.960 0.010 0.000 0.678 82 G C -0.424 174.547 174.900 0.119 0.000 1.349 82 G CA -0.299 44.908 45.100 0.180 0.000 0.847 82 G HN 1.791 nan 8.290 nan 0.000 0.548 83 S N 2.476 118.247 115.700 0.118 0.000 2.707 83 S HA 0.700 5.176 4.470 0.010 0.000 0.303 83 S C -2.059 172.582 174.600 0.069 0.000 1.132 83 S CA -0.482 57.766 58.200 0.080 0.000 1.046 83 S CB 2.755 65.999 63.200 0.073 0.000 1.004 83 S HN 0.830 nan 8.310 nan 0.000 0.483 84 P HA 0.245 nan 4.420 nan 0.000 0.272 84 P C -2.779 174.551 177.300 0.049 0.000 1.230 84 P CA -1.479 61.647 63.100 0.042 0.000 0.788 84 P CB -0.458 31.259 31.700 0.028 0.000 0.949 85 P HA 0.024 nan 4.420 nan 0.000 0.264 85 P C -0.692 176.627 177.300 0.032 0.000 1.193 85 P CA 0.594 63.717 63.100 0.037 0.000 0.763 85 P CB 0.446 32.161 31.700 0.024 0.000 0.810 86 Q N 1.791 121.614 119.800 0.039 0.000 2.347 86 Q HA 0.281 4.627 4.340 0.010 0.000 0.262 86 Q C -0.099 175.905 176.000 0.008 0.000 0.980 86 Q CA -0.507 55.312 55.803 0.028 0.000 0.867 86 Q CB 1.220 30.001 28.738 0.072 0.000 1.242 86 Q HN 0.392 nan 8.270 nan 0.000 0.453 87 T N 3.809 118.363 114.554 -0.000 0.000 2.851 87 T HA 0.442 4.798 4.350 0.010 0.000 0.298 87 T C -0.162 174.530 174.700 -0.013 0.000 0.977 87 T CA -0.014 62.088 62.100 0.003 0.000 1.126 87 T CB 0.253 69.130 68.868 0.015 0.000 0.916 87 T HN 0.340 nan 8.240 nan 0.000 0.529 88 L N 3.176 124.399 121.223 -0.000 0.000 2.434 88 L HA 0.476 4.821 4.340 0.010 0.000 0.260 88 L C -0.434 176.453 176.870 0.028 0.000 0.983 88 L CA -1.264 53.569 54.840 -0.013 0.000 0.820 88 L CB 2.103 44.151 42.059 -0.018 0.000 1.361 88 L HN 0.449 nan 8.230 nan 0.000 0.410 89 N N 2.919 121.623 118.700 0.007 0.000 2.434 89 N HA 0.511 5.256 4.740 0.010 0.000 0.272 89 N C -1.026 174.535 175.510 0.085 0.000 1.040 89 N CA -0.316 52.760 53.050 0.042 0.000 0.956 89 N CB 1.921 40.292 38.487 -0.193 0.000 1.108 89 N HN 0.306 nan 8.380 nan 0.000 0.481 90 I N 2.624 123.279 120.570 0.141 0.000 2.447 90 I HA 0.197 4.373 4.170 0.010 0.000 0.287 90 I C 0.036 176.151 176.117 -0.004 0.000 1.023 90 I CA -0.934 60.415 61.300 0.082 0.000 1.083 90 I CB 1.510 39.556 38.000 0.077 0.000 1.245 90 I HN 0.272 nan 8.210 nan 0.000 0.434 91 L N 7.878 128.940 121.223 -0.269 0.000 2.584 91 L HA 0.070 4.416 4.340 0.010 0.000 0.272 91 L C -0.103 176.604 176.870 -0.271 0.000 1.195 91 L CA 0.541 55.074 54.840 -0.513 0.000 0.920 91 L CB 0.478 41.809 42.059 -1.212 0.000 1.173 91 L HN 0.330 nan 8.230 nan 0.000 0.489 92 V N 5.429 125.241 119.914 -0.169 0.000 2.405 92 V HA 0.199 4.325 4.120 0.010 0.000 0.264 92 V C -0.159 175.845 176.094 -0.151 0.000 1.048 92 V CA -0.265 61.939 62.300 -0.159 0.000 0.966 92 V CB 0.787 32.539 31.823 -0.120 0.000 1.015 92 V HN 0.789 nan 8.190 nan 0.000 0.477 93 D N 3.359 123.667 120.400 -0.155 0.000 2.440 93 D HA 0.234 4.880 4.640 0.010 0.000 0.252 93 D C 1.090 177.353 176.300 -0.062 0.000 1.180 93 D CA -0.225 53.720 54.000 -0.091 0.000 0.894 93 D CB 1.776 42.534 40.800 -0.070 0.000 1.111 93 D HN 0.573 nan 8.370 nan 0.000 0.544 94 T N -0.119 114.411 114.554 -0.039 0.000 3.148 94 T HA 0.142 4.498 4.350 0.010 0.000 0.253 94 T C 1.498 176.321 174.700 0.205 0.000 1.134 94 T CA 0.301 62.430 62.100 0.048 0.000 1.051 94 T CB 0.189 69.007 68.868 -0.083 0.000 0.959 94 T HN 0.300 nan 8.240 nan 0.000 0.525 95 G N 0.890 109.776 108.800 0.142 0.000 3.189 95 G HA2 0.436 4.402 3.960 0.010 0.000 0.225 95 G HA3 0.436 4.402 3.960 0.010 0.000 0.225 95 G C 0.286 175.286 174.900 0.166 0.000 1.159 95 G CA 0.091 45.310 45.100 0.197 0.000 0.763 95 G HN 0.754 nan 8.290 nan 0.000 0.549 96 S N -2.026 113.724 115.700 0.083 0.000 2.671 96 S HA 0.641 5.117 4.470 0.010 0.000 0.277 96 S C -0.037 174.575 174.600 0.019 0.000 1.165 96 S CA -0.369 57.861 58.200 0.050 0.000 0.822 96 S CB 1.847 65.110 63.200 0.106 0.000 1.150 96 S HN -0.092 nan 8.310 nan 0.000 0.479 97 S N 0.215 115.934 115.700 0.032 0.000 2.780 97 S HA 0.372 4.848 4.470 0.010 0.000 0.248 97 S C -0.548 174.119 174.600 0.111 0.000 1.036 97 S CA -0.434 57.792 58.200 0.043 0.000 1.061 97 S CB -0.355 62.850 63.200 0.009 0.000 1.037 97 S HN 0.691 nan 8.310 nan 0.000 0.584 98 N N 1.224 120.019 118.700 0.157 0.000 2.399 98 N HA 0.441 5.186 4.740 0.010 0.000 0.295 98 N C -1.258 174.392 175.510 0.235 0.000 1.048 98 N CA -0.438 52.744 53.050 0.219 0.000 0.886 98 N CB 1.037 39.709 38.487 0.307 0.000 1.185 98 N HN 0.266 nan 8.380 nan 0.000 0.487 99 F N 1.900 121.881 119.950 0.051 0.000 2.371 99 F HA 0.648 5.181 4.527 0.010 0.000 0.363 99 F C -0.480 175.281 175.800 -0.065 0.000 1.122 99 F CA -0.703 57.280 58.000 -0.028 0.000 1.129 99 F CB 0.338 39.337 39.000 -0.002 0.000 1.173 99 F HN 0.460 nan 8.300 nan 0.000 0.489 100 A N 6.340 128.953 122.820 -0.346 0.000 2.398 100 A HA 0.697 5.023 4.320 0.010 0.000 0.301 100 A C -1.461 175.823 177.584 -0.500 0.000 1.041 100 A CA -0.547 51.148 52.037 -0.570 0.000 0.711 100 A CB 1.549 19.949 19.000 -0.999 0.000 1.240 100 A HN 0.920 nan 8.150 nan 0.000 0.420 101 V N -0.017 119.648 119.914 -0.416 0.000 2.876 101 V HA 0.933 5.059 4.120 0.010 0.000 0.312 101 V C 0.426 176.532 176.094 0.019 0.000 1.085 101 V CA -0.240 61.955 62.300 -0.176 0.000 0.945 101 V CB 1.295 32.948 31.823 -0.283 0.000 1.017 101 V HN 1.676 nan 8.190 nan 0.000 0.428 102 G N 1.837 110.738 108.800 0.167 0.000 2.305 102 G HA2 0.498 4.464 3.960 0.010 0.000 0.243 102 G HA3 0.498 4.464 3.960 0.010 0.000 0.243 102 G C 0.543 175.511 174.900 0.114 0.000 1.288 102 G CA 0.199 45.384 45.100 0.142 0.000 0.901 102 G HN 1.972 nan 8.290 nan 0.000 0.516 103 A N 1.365 124.210 122.820 0.041 0.000 2.635 103 A HA 0.787 5.112 4.320 0.010 0.000 0.279 103 A C 0.702 178.128 177.584 -0.263 0.000 1.122 103 A CA 0.805 52.856 52.037 0.023 0.000 0.965 103 A CB 0.159 19.169 19.000 0.017 0.000 1.221 103 A HN 1.913 nan 8.150 nan 0.000 0.566 104 A N -0.233 122.248 122.820 -0.564 0.000 2.612 104 A HA 0.730 5.056 4.320 0.010 0.000 0.293 104 A C -3.262 173.778 177.584 -0.907 0.000 1.075 104 A CA -1.357 50.184 52.037 -0.827 0.000 0.680 104 A CB 0.354 19.159 19.000 -0.325 0.000 1.279 104 A HN -0.002 nan 8.150 nan 0.000 0.411 105 P HA 0.175 nan 4.420 nan 0.000 0.263 105 P C -0.866 176.367 177.300 -0.112 0.000 1.175 105 P CA 0.954 63.876 63.100 -0.297 0.000 0.761 105 P CB 0.111 31.729 31.700 -0.138 0.000 0.794 106 H N 3.525 122.507 119.070 -0.147 0.000 3.086 106 H HA 0.194 4.756 4.556 0.009 0.000 0.353 106 H C -2.273 172.980 175.328 -0.125 0.000 1.134 106 H CA -1.777 54.184 56.048 -0.145 0.000 1.248 106 H CB 1.847 31.515 29.762 -0.158 0.000 1.878 106 H HN 0.159 nan 8.280 nan 0.000 0.527 107 P HA -0.096 nan 4.420 nan 0.000 0.218 107 P C 0.716 178.160 177.300 0.240 0.000 1.146 107 P CA 1.537 64.517 63.100 -0.200 0.000 0.820 107 P CB -0.033 31.350 31.700 -0.528 0.000 0.778 108 F N -2.599 117.550 119.950 0.331 0.000 2.695 108 F HA 0.205 4.738 4.527 0.010 0.000 0.303 108 F C 0.748 176.517 175.800 -0.051 0.000 1.091 108 F CA -0.639 57.438 58.000 0.128 0.000 1.300 108 F CB 0.358 39.424 39.000 0.111 0.000 1.071 108 F HN -0.237 nan 8.300 nan 0.000 0.578 109 L N 1.560 122.851 121.223 0.114 0.000 2.313 109 L HA 0.257 4.602 4.340 0.010 0.000 0.283 109 L C 0.995 177.893 176.870 0.046 0.000 1.013 109 L CA -0.645 54.148 54.840 -0.078 0.000 0.816 109 L CB 1.106 43.012 42.059 -0.255 0.000 1.236 109 L HN 0.171 nan 8.230 nan 0.000 0.419 110 H N 2.929 121.977 119.070 -0.037 0.000 2.586 110 H HA 0.269 4.832 4.556 0.011 0.000 0.273 110 H C -0.139 175.164 175.328 -0.042 0.000 0.997 110 H CA -0.490 55.546 56.048 -0.021 0.000 1.177 110 H CB 0.472 30.215 29.762 -0.033 0.000 1.471 110 H HN 0.674 nan 8.280 nan 0.000 0.538 111 R N -0.316 119.993 120.500 -0.318 0.000 2.690 111 R HA 0.432 4.778 4.340 0.010 0.000 0.269 111 R C -2.085 174.115 176.300 -0.166 0.000 1.037 111 R CA -0.997 54.915 56.100 -0.314 0.000 0.877 111 R CB 1.308 31.388 30.300 -0.368 0.000 1.255 111 R HN 0.091 nan 8.270 nan 0.000 0.467 112 Y N -1.465 118.757 120.300 -0.131 0.000 2.656 112 Y HA 0.466 5.021 4.550 0.008 0.000 0.334 112 Y C -1.697 174.208 175.900 0.009 0.000 1.179 112 Y CA -1.755 56.293 58.100 -0.086 0.000 1.050 112 Y CB 0.544 38.944 38.460 -0.100 0.000 1.308 112 Y HN 0.609 nan 8.280 nan 0.000 0.456 113 Y N 3.002 123.368 120.300 0.109 0.000 2.569 113 Y HA 0.301 4.857 4.550 0.011 0.000 0.332 113 Y C -0.494 175.454 175.900 0.081 0.000 1.120 113 Y CA -0.447 57.669 58.100 0.026 0.000 1.416 113 Y CB 0.689 39.135 38.460 -0.024 0.000 1.210 113 Y HN 0.691 nan 8.280 nan 0.000 0.528 114 Q N 7.391 127.131 119.800 -0.099 0.000 2.462 114 Q HA 0.282 4.627 4.340 0.010 0.000 0.247 114 Q C 0.926 176.640 176.000 -0.477 0.000 1.044 114 Q CA -0.481 55.182 55.803 -0.233 0.000 0.803 114 Q CB 1.046 29.710 28.738 -0.123 0.000 1.190 114 Q HN 0.802 nan 8.270 nan 0.000 0.507 115 R N 1.116 121.118 120.500 -0.831 0.000 2.127 115 R HA -0.191 4.155 4.340 0.010 0.000 0.238 115 R C 1.957 177.947 176.300 -0.516 0.000 1.134 115 R CA 1.360 56.865 56.100 -0.993 0.000 0.975 115 R CB 0.118 29.574 30.300 -1.408 0.000 0.865 115 R HN 0.577 nan 8.270 nan 0.000 0.447 116 Q N 0.898 120.506 119.800 -0.320 0.000 2.436 116 Q HA -0.085 4.261 4.340 0.010 0.000 0.209 116 Q C 1.414 177.368 176.000 -0.075 0.000 0.965 116 Q CA 1.270 56.986 55.803 -0.144 0.000 0.910 116 Q CB -0.037 28.642 28.738 -0.099 0.000 0.980 116 Q HN 0.422 nan 8.270 nan 0.000 0.491 117 L N 0.557 121.727 121.223 -0.088 0.000 2.640 117 L HA 0.272 4.617 4.340 0.010 0.000 0.230 117 L C 0.703 177.582 176.870 0.014 0.000 1.123 117 L CA -0.198 54.623 54.840 -0.031 0.000 0.900 117 L CB 0.481 42.518 42.059 -0.037 0.000 1.146 117 L HN -0.022 nan 8.230 nan 0.000 0.484 118 S N -0.477 115.243 115.700 0.033 0.000 2.438 118 S HA 0.182 4.657 4.470 0.010 0.000 0.316 118 S C 1.209 175.892 174.600 0.138 0.000 1.084 118 S CA -0.461 57.808 58.200 0.116 0.000 1.107 118 S CB 1.248 64.577 63.200 0.215 0.000 0.981 118 S HN 0.307 nan 8.310 nan 0.000 0.466 119 S N 2.970 118.735 115.700 0.107 0.000 2.481 119 S HA -0.083 4.392 4.470 0.010 0.000 0.231 119 S C 1.423 176.086 174.600 0.105 0.000 0.996 119 S CA 1.095 59.351 58.200 0.093 0.000 0.942 119 S CB -0.667 62.571 63.200 0.063 0.000 0.768 119 S HN 0.848 nan 8.310 nan 0.000 0.520 120 T N -2.471 112.161 114.554 0.130 0.000 3.069 120 T HA 0.224 4.580 4.350 0.010 0.000 0.252 120 T C 0.230 175.021 174.700 0.151 0.000 1.053 120 T CA -0.629 61.541 62.100 0.117 0.000 0.964 120 T CB -0.704 68.225 68.868 0.102 0.000 1.005 120 T HN 0.393 nan 8.240 nan 0.000 0.532 121 Y N 3.399 123.754 120.300 0.091 0.000 2.620 121 Y HA 0.350 4.904 4.550 0.007 0.000 0.330 121 Y C 0.114 176.057 175.900 0.072 0.000 1.186 121 Y CA -0.974 57.188 58.100 0.104 0.000 1.467 121 Y CB 0.306 38.811 38.460 0.075 0.000 1.262 121 Y HN 0.092 nan 8.280 nan 0.000 0.550 122 R N 4.895 124.955 120.500 -0.734 0.000 2.476 122 R HA 0.176 4.521 4.340 0.010 0.000 0.305 122 R C -1.536 174.272 176.300 -0.821 0.000 0.965 122 R CA -1.033 54.688 56.100 -0.632 0.000 0.867 122 R CB 1.222 31.380 30.300 -0.237 0.000 1.176 122 R HN 0.625 nan 8.270 nan 0.000 0.447 123 D N 3.378 123.362 120.400 -0.693 0.000 2.312 123 D HA 0.088 4.734 4.640 0.010 0.000 0.252 123 D C 0.704 176.942 176.300 -0.103 0.000 1.150 123 D CA -0.221 53.603 54.000 -0.293 0.000 0.870 123 D CB 1.192 41.957 40.800 -0.059 0.000 1.153 123 D HN 0.483 nan 8.370 nan 0.000 0.457 124 L N 3.585 124.797 121.223 -0.018 0.000 2.554 124 L HA 0.169 4.515 4.340 0.010 0.000 0.226 124 L C 1.058 177.943 176.870 0.025 0.000 1.137 124 L CA -0.076 54.769 54.840 0.008 0.000 0.863 124 L CB -0.221 41.859 42.059 0.035 0.000 0.985 124 L HN 0.496 nan 8.230 nan 0.000 0.451 125 R N 0.327 120.850 120.500 0.038 0.000 3.525 125 R HA -0.197 4.149 4.340 0.010 0.000 0.276 125 R C 0.070 176.394 176.300 0.041 0.000 1.116 125 R CA 0.717 56.841 56.100 0.039 0.000 0.745 125 R CB -1.723 28.591 30.300 0.023 0.000 1.185 125 R HN 0.293 nan 8.270 nan 0.000 0.454 126 K N 0.117 120.549 120.400 0.054 0.000 2.468 126 K HA 0.513 4.839 4.320 0.010 0.000 0.252 126 K C -0.056 176.585 176.600 0.069 0.000 0.932 126 K CA -0.165 56.154 56.287 0.053 0.000 0.794 126 K CB 1.937 34.468 32.500 0.051 0.000 1.241 126 K HN 0.131 nan 8.250 nan 0.000 0.428 127 G N 1.105 109.941 108.800 0.060 0.000 2.502 127 G HA2 0.552 4.518 3.960 0.010 0.000 0.305 127 G HA3 0.552 4.518 3.960 0.010 0.000 0.305 127 G C -1.361 173.585 174.900 0.078 0.000 1.190 127 G CA -0.570 44.574 45.100 0.072 0.000 0.933 127 G HN 0.396 nan 8.290 nan 0.000 0.503 128 V N 0.416 120.388 119.914 0.097 0.000 2.733 128 V HA 0.637 4.762 4.120 0.010 0.000 0.306 128 V C -2.037 174.066 176.094 0.015 0.000 1.084 128 V CA -0.942 61.394 62.300 0.060 0.000 0.905 128 V CB 1.748 33.633 31.823 0.105 0.000 1.010 128 V HN 0.761 nan 8.190 nan 0.000 0.424 129 Y N 5.809 125.978 120.300 -0.219 0.000 2.331 129 Y HA 0.762 5.317 4.550 0.008 0.000 0.334 129 Y C -0.944 174.674 175.900 -0.469 0.000 0.960 129 Y CA -0.902 57.016 58.100 -0.303 0.000 1.130 129 Y CB 2.024 40.380 38.460 -0.173 0.000 1.164 129 Y HN 0.423 nan 8.280 nan 0.000 0.458 130 V N 9.634 128.816 119.914 -1.220 0.000 2.357 130 V HA 0.413 4.539 4.120 0.010 0.000 0.281 130 V C -2.309 173.121 176.094 -1.107 0.000 1.015 130 V CA -1.324 60.241 62.300 -1.224 0.000 0.827 130 V CB 1.168 31.999 31.823 -1.655 0.000 1.018 130 V HN 0.689 nan 8.190 nan 0.000 0.432 137 W N 1.489 122.599 121.300 -0.316 0.000 3.022 137 W HA 0.596 5.259 4.660 0.005 0.000 0.335 137 W C -1.471 174.937 176.519 -0.185 0.000 1.133 137 W CA -0.590 56.551 57.345 -0.339 0.000 1.219 137 W CB 1.230 30.231 29.460 -0.765 0.000 1.409 137 W HN 0.658 nan 8.180 nan 0.000 0.507 138 E N 1.331 121.689 120.200 0.263 0.000 2.212 138 E HA 0.709 5.065 4.350 0.010 0.000 0.268 138 E C -0.123 176.679 176.600 0.338 0.000 0.902 138 E CA -0.677 55.869 56.400 0.242 0.000 0.779 138 E CB 2.624 32.446 29.700 0.203 0.000 1.172 138 E HN 0.685 nan 8.360 nan 0.000 0.409 139 G N 1.419 110.410 108.800 0.318 0.000 2.721 139 G HA2 0.418 4.384 3.960 0.010 0.000 0.296 139 G HA3 0.418 4.384 3.960 0.010 0.000 0.296 139 G C -1.339 173.676 174.900 0.190 0.000 1.383 139 G CA -0.667 44.596 45.100 0.270 0.000 0.788 139 G HN 0.407 nan 8.290 nan 0.000 0.500 140 E N 0.124 120.419 120.200 0.157 0.000 2.176 140 E HA 0.412 4.768 4.350 0.010 0.000 0.267 140 E C -0.504 176.194 176.600 0.163 0.000 0.893 140 E CA -0.509 55.974 56.400 0.138 0.000 0.761 140 E CB 2.508 32.275 29.700 0.111 0.000 1.133 140 E HN 0.257 nan 8.360 nan 0.000 0.409 141 L N 2.227 123.542 121.223 0.153 0.000 2.397 141 L HA 0.588 4.934 4.340 0.010 0.000 0.271 141 L C 0.758 177.727 176.870 0.164 0.000 1.148 141 L CA 0.043 54.975 54.840 0.153 0.000 0.825 141 L CB 0.734 42.867 42.059 0.123 0.000 1.117 141 L HN 0.707 nan 8.230 nan 0.000 0.456 142 G N 0.538 109.445 108.800 0.177 0.000 2.554 142 G HA2 0.605 4.571 3.960 0.010 0.000 0.306 142 G HA3 0.605 4.571 3.960 0.010 0.000 0.306 142 G C -1.269 173.716 174.900 0.142 0.000 1.320 142 G CA -0.035 45.154 45.100 0.148 0.000 0.800 142 G HN 0.601 nan 8.290 nan 0.000 0.481 143 T N -2.155 112.454 114.554 0.092 0.000 2.896 143 T HA 0.773 5.129 4.350 0.010 0.000 0.297 143 T C -1.506 173.291 174.700 0.161 0.000 1.108 143 T CA -0.576 61.597 62.100 0.121 0.000 1.004 143 T CB 2.957 71.863 68.868 0.063 0.000 1.159 143 T HN 0.791 nan 8.240 nan 0.000 0.499 144 D N -0.296 120.211 120.400 0.179 0.000 2.725 144 D HA 0.305 4.950 4.640 0.010 0.000 0.292 144 D C -1.191 175.199 176.300 0.150 0.000 1.288 144 D CA -0.678 53.439 54.000 0.195 0.000 0.784 144 D CB 1.451 42.440 40.800 0.315 0.000 1.308 144 D HN 0.707 nan 8.370 nan 0.000 0.429 145 L N 0.988 122.289 121.223 0.129 0.000 2.331 145 L HA 0.531 4.876 4.340 0.010 0.000 0.278 145 L C -0.151 176.782 176.870 0.105 0.000 1.106 145 L CA -0.618 54.283 54.840 0.101 0.000 0.824 145 L CB 1.181 43.286 42.059 0.077 0.000 1.142 145 L HN 0.095 nan 8.230 nan 0.000 0.443 146 V N 2.147 122.132 119.914 0.117 0.000 2.656 146 V HA 0.582 4.708 4.120 0.010 0.000 0.307 146 V C -0.240 175.909 176.094 0.092 0.000 1.051 146 V CA -0.420 61.950 62.300 0.116 0.000 0.893 146 V CB 2.080 34.011 31.823 0.181 0.000 0.999 146 V HN 0.848 nan 8.190 nan 0.000 0.426 147 S N 3.616 119.339 115.700 0.039 0.000 2.627 147 S HA 0.750 5.226 4.470 0.010 0.000 0.283 147 S C -0.869 173.722 174.600 -0.015 0.000 1.127 147 S CA -0.598 57.617 58.200 0.025 0.000 0.863 147 S CB 2.048 65.256 63.200 0.014 0.000 1.121 147 S HN 0.555 nan 8.310 nan 0.000 0.479 148 I N 2.357 122.922 120.570 -0.009 0.000 2.466 148 I HA 0.276 4.452 4.170 0.010 0.000 0.279 148 I C -2.123 173.973 176.117 -0.036 0.000 1.033 148 I CA -2.139 59.147 61.300 -0.024 0.000 1.123 148 I CB 1.983 39.979 38.000 -0.006 0.000 1.237 148 I HN 0.379 nan 8.210 nan 0.000 0.460 149 P HA -0.190 nan 4.420 nan 0.000 0.215 149 P C 0.391 177.478 177.300 -0.355 0.000 1.163 149 P CA 1.556 64.515 63.100 -0.236 0.000 0.894 149 P CB 0.072 31.599 31.700 -0.288 0.000 0.791 150 H N -0.970 118.120 119.070 0.033 0.000 2.483 150 H HA 0.526 5.088 4.556 0.010 0.000 0.224 150 H C 0.909 176.265 175.328 0.046 0.000 1.690 150 H CA 0.109 56.181 56.048 0.040 0.000 1.217 150 H CB -0.242 29.541 29.762 0.036 0.000 1.619 150 H HN 0.140 nan 8.280 nan 0.000 0.528 151 G N 1.234 110.085 108.800 0.084 0.000 2.772 151 G HA2 0.222 4.188 3.960 0.010 0.000 0.284 151 G HA3 0.222 4.188 3.960 0.010 0.000 0.284 151 G C -2.853 172.098 174.900 0.086 0.000 1.217 151 G CA -1.020 44.136 45.100 0.093 0.000 0.831 151 G HN -0.007 nan 8.290 nan 0.000 0.523 152 P HA 0.143 nan 4.420 nan 0.000 0.271 152 P C -0.760 176.569 177.300 0.048 0.000 1.216 152 P CA -0.207 62.941 63.100 0.080 0.000 0.776 152 P CB 0.821 32.562 31.700 0.068 0.000 0.881 153 N N 2.181 120.907 118.700 0.043 0.000 3.178 153 N HA 0.177 4.923 4.740 0.010 0.000 0.300 153 N C 0.021 175.543 175.510 0.021 0.000 1.242 153 N CA 0.101 53.166 53.050 0.024 0.000 1.192 153 N CB -0.123 38.376 38.487 0.020 0.000 1.463 153 N HN 0.309 nan 8.380 nan 0.000 0.539 154 V N -2.129 117.796 119.914 0.017 0.000 3.007 154 V HA 0.658 4.784 4.120 0.010 0.000 0.311 154 V C -0.133 175.967 176.094 0.009 0.000 1.120 154 V CA -0.689 61.616 62.300 0.009 0.000 0.980 154 V CB 2.207 34.027 31.823 -0.005 0.000 1.033 154 V HN 0.038 nan 8.190 nan 0.000 0.429 155 T N 2.880 117.437 114.554 0.005 0.000 2.824 155 T HA 0.760 5.115 4.350 0.010 0.000 0.282 155 T C -0.397 174.303 174.700 -0.001 0.000 0.993 155 T CA -0.327 61.782 62.100 0.016 0.000 0.967 155 T CB 1.401 70.282 68.868 0.021 0.000 0.960 155 T HN 1.518 nan 8.240 nan 0.000 0.441 156 V N 1.357 121.275 119.914 0.006 0.000 2.914 156 V HA 0.730 4.855 4.120 0.010 0.000 0.314 156 V C -0.347 175.756 176.094 0.015 0.000 1.084 156 V CA -1.519 60.762 62.300 -0.033 0.000 0.963 156 V CB 1.953 33.688 31.823 -0.146 0.000 1.025 156 V HN 0.840 nan 8.190 nan 0.000 0.432 157 R N 2.108 122.608 120.500 -0.000 0.000 2.221 157 R HA 0.786 5.132 4.340 0.010 0.000 0.327 157 R C -0.329 175.997 176.300 0.044 0.000 1.033 157 R CA 0.268 56.392 56.100 0.039 0.000 0.887 157 R CB 0.928 31.246 30.300 0.029 0.000 1.057 157 R HN 1.233 nan 8.270 nan 0.000 0.455 158 A N 4.124 127.017 122.820 0.122 0.000 2.469 158 A HA 0.430 4.756 4.320 0.010 0.000 0.299 158 A C -1.020 176.696 177.584 0.221 0.000 1.098 158 A CA -1.074 51.066 52.037 0.173 0.000 0.737 158 A CB 1.319 20.508 19.000 0.316 0.000 1.312 158 A HN 0.797 nan 8.150 nan 0.000 0.414 159 N N 0.492 119.322 118.700 0.218 0.000 2.492 159 N HA 0.354 5.100 4.740 0.010 0.000 0.262 159 N C -0.917 174.759 175.510 0.277 0.000 1.202 159 N CA 0.651 53.826 53.050 0.208 0.000 0.926 159 N CB 0.696 39.286 38.487 0.171 0.000 1.078 159 N HN 0.512 nan 8.380 nan 0.000 0.454 160 I N 0.926 121.605 120.570 0.183 0.000 2.512 160 I HA 0.292 4.468 4.170 0.010 0.000 0.287 160 I C -0.351 175.795 176.117 0.048 0.000 1.069 160 I CA -0.964 60.353 61.300 0.029 0.000 1.056 160 I CB 1.911 39.885 38.000 -0.043 0.000 1.229 160 I HN 0.375 nan 8.210 nan 0.000 0.429 161 A N 5.165 127.963 122.820 -0.037 0.000 2.279 161 A HA 0.757 5.083 4.320 0.010 0.000 0.306 161 A C 0.250 177.813 177.584 -0.034 0.000 1.300 161 A CA -0.419 51.645 52.037 0.045 0.000 0.925 161 A CB 0.508 19.588 19.000 0.133 0.000 1.152 161 A HN 0.798 nan 8.150 nan 0.000 0.544 162 A N 4.037 126.907 122.820 0.084 0.000 2.350 162 A HA 0.528 4.854 4.320 0.010 0.000 0.293 162 A C 0.114 177.732 177.584 0.056 0.000 1.231 162 A CA -0.309 51.781 52.037 0.088 0.000 0.883 162 A CB -0.419 18.643 19.000 0.103 0.000 1.133 162 A HN 0.769 nan 8.150 nan 0.000 0.533 163 I N 3.627 124.201 120.570 0.005 0.000 2.436 163 I HA 0.051 4.227 4.170 0.010 0.000 0.289 163 I C 1.514 177.680 176.117 0.083 0.000 1.083 163 I CA 0.299 61.628 61.300 0.049 0.000 1.372 163 I CB 0.932 38.923 38.000 -0.015 0.000 1.408 163 I HN 0.843 nan 8.210 nan 0.000 0.516 164 T N 1.208 115.821 114.554 0.097 0.000 2.990 164 T HA 0.280 4.636 4.350 0.010 0.000 0.250 164 T C 0.458 175.206 174.700 0.079 0.000 1.041 164 T CA -0.069 62.062 62.100 0.052 0.000 1.010 164 T CB 0.263 69.153 68.868 0.036 0.000 1.003 164 T HN 0.579 nan 8.240 nan 0.000 0.499 165 E N 1.040 121.320 120.200 0.134 0.000 2.335 165 E HA 0.551 4.907 4.350 0.010 0.000 0.280 165 E C -1.504 175.207 176.600 0.184 0.000 0.918 165 E CA -0.783 55.703 56.400 0.143 0.000 0.765 165 E CB 2.362 32.125 29.700 0.105 0.000 1.218 165 E HN 0.374 nan 8.360 nan 0.000 0.425 166 S N 1.404 117.227 115.700 0.206 0.000 2.541 166 S HA 0.590 5.066 4.470 0.010 0.000 0.271 166 S C -1.549 173.172 174.600 0.201 0.000 1.133 166 S CA -0.993 57.324 58.200 0.195 0.000 0.876 166 S CB 2.284 65.584 63.200 0.165 0.000 1.105 166 S HN 0.434 nan 8.310 nan 0.000 0.470 167 D N 0.750 121.254 120.400 0.174 0.000 2.620 167 D HA 0.398 5.044 4.640 0.010 0.000 0.252 167 D C -0.461 175.945 176.300 0.177 0.000 1.207 167 D CA -0.406 53.688 54.000 0.157 0.000 0.884 167 D CB 0.794 41.662 40.800 0.113 0.000 1.262 167 D HN 0.734 nan 8.370 nan 0.000 0.552 168 K N 2.003 122.517 120.400 0.190 0.000 3.209 168 K HA -0.260 4.066 4.320 0.010 0.000 0.289 168 K C 0.402 177.127 176.600 0.208 0.000 1.191 168 K CA 0.612 57.012 56.287 0.188 0.000 0.851 168 K CB -1.472 31.115 32.500 0.145 0.000 1.242 168 K HN 0.412 nan 8.250 nan 0.000 0.480 169 F N 0.511 120.466 119.950 0.007 0.000 2.208 169 F HA 0.217 4.751 4.527 0.011 0.000 0.282 169 F C 0.728 176.431 175.800 -0.163 0.000 1.071 169 F CA 0.263 58.200 58.000 -0.107 0.000 1.228 169 F CB 0.225 39.048 39.000 -0.296 0.000 1.088 169 F HN -0.049 nan 8.300 nan 0.000 0.512 170 F N 2.318 122.183 119.950 -0.142 0.000 2.495 170 F HA 0.213 4.744 4.527 0.008 0.000 0.365 170 F C 0.147 175.831 175.800 -0.193 0.000 1.090 170 F CA -0.172 57.562 58.000 -0.443 0.000 1.235 170 F CB 0.100 38.804 39.000 -0.493 0.000 1.119 170 F HN -0.228 nan 8.300 nan 0.000 0.562 171 I N 3.593 123.946 120.570 -0.361 0.000 2.315 171 I HA 0.074 4.249 4.170 0.010 0.000 0.291 171 I C 0.323 176.162 176.117 -0.463 0.000 1.006 171 I CA -0.448 60.673 61.300 -0.299 0.000 1.265 171 I CB 0.847 38.658 38.000 -0.314 0.000 1.387 171 I HN 0.627 nan 8.210 nan 0.000 0.475 172 N N 5.261 123.483 118.700 -0.797 0.000 2.411 172 N HA 0.003 4.749 4.740 0.010 0.000 0.265 172 N C 1.059 176.253 175.510 -0.526 0.000 1.266 172 N CA 0.952 53.342 53.050 -1.100 0.000 0.889 172 N CB 0.393 37.898 38.487 -1.637 0.000 1.069 172 N HN 0.998 nan 8.380 nan 0.000 0.476 173 G N 1.829 110.402 108.800 -0.379 0.000 2.176 173 G HA2 -0.337 3.628 3.960 0.010 0.000 0.253 173 G HA3 -0.337 3.628 3.960 0.010 0.000 0.253 173 G C 0.872 175.646 174.900 -0.211 0.000 0.979 173 G CA 0.519 45.474 45.100 -0.242 0.000 0.641 173 G HN 0.769 nan 8.290 nan 0.000 0.530 174 S N 0.035 115.542 115.700 -0.321 0.000 2.453 174 S HA 0.027 4.503 4.470 0.010 0.000 0.231 174 S C 1.383 175.848 174.600 -0.226 0.000 1.005 174 S CA 1.320 59.346 58.200 -0.291 0.000 0.949 174 S CB -0.190 62.588 63.200 -0.703 0.000 0.774 174 S HN 1.719 nan 8.310 nan 0.000 0.510 175 N N 0.410 118.927 118.700 -0.304 0.000 2.909 175 N HA -0.129 4.617 4.740 0.010 0.000 0.242 175 N C -0.337 174.905 175.510 -0.447 0.000 0.975 175 N CA 1.439 54.330 53.050 -0.264 0.000 0.921 175 N CB -1.956 36.448 38.487 -0.137 0.000 1.112 175 N HN 0.888 nan 8.380 nan 0.000 0.581 176 W N -0.215 120.817 121.300 -0.447 0.000 2.551 176 W HA 0.694 5.359 4.660 0.008 0.000 0.330 176 W C 0.008 176.406 176.519 -0.201 0.000 1.063 176 W CA -0.604 56.499 57.345 -0.403 0.000 1.222 176 W CB 0.637 29.914 29.460 -0.306 0.000 1.349 176 W HN -0.074 nan 8.180 nan 0.000 0.536 177 E N 1.995 122.296 120.200 0.169 0.000 2.538 177 E HA 0.348 4.703 4.350 0.010 0.000 0.207 177 E C 0.591 177.384 176.600 0.321 0.000 1.002 177 E CA 0.034 56.467 56.400 0.055 0.000 0.952 177 E CB 1.234 30.861 29.700 -0.120 0.000 1.031 177 E HN 0.665 nan 8.360 nan 0.000 0.476 178 G N -0.086 108.993 108.800 0.466 0.000 2.550 178 G HA2 0.579 4.545 3.960 0.010 0.000 0.293 178 G HA3 0.579 4.545 3.960 0.010 0.000 0.293 178 G C -1.737 173.240 174.900 0.130 0.000 1.402 178 G CA -0.725 44.558 45.100 0.305 0.000 0.784 178 G HN 0.069 nan 8.290 nan 0.000 0.482 179 I N -0.257 120.331 120.570 0.028 0.000 2.582 179 I HA 0.660 4.836 4.170 0.010 0.000 0.292 179 I C -1.558 174.597 176.117 0.063 0.000 1.066 179 I CA -1.229 60.029 61.300 -0.070 0.000 1.053 179 I CB 2.054 40.041 38.000 -0.021 0.000 1.241 179 I HN 0.454 nan 8.210 nan 0.000 0.421 180 L N 7.831 129.046 121.223 -0.012 0.000 2.283 180 L HA 0.611 4.957 4.340 0.010 0.000 0.281 180 L C 0.014 176.850 176.870 -0.057 0.000 1.033 180 L CA -0.085 54.739 54.840 -0.027 0.000 0.848 180 L CB 0.884 42.804 42.059 -0.233 0.000 1.226 180 L HN 0.626 nan 8.230 nan 0.000 0.429 181 G N 5.264 114.083 108.800 0.031 0.000 2.372 181 G HA2 0.364 4.330 3.960 0.010 0.000 0.286 181 G HA3 0.364 4.330 3.960 0.010 0.000 0.286 181 G C 0.501 175.392 174.900 -0.015 0.000 1.153 181 G CA -0.389 44.724 45.100 0.022 0.000 0.985 181 G HN 0.742 nan 8.290 nan 0.000 0.429 182 L N 1.943 123.117 121.223 -0.083 0.000 2.592 182 L HA 0.237 4.583 4.340 0.010 0.000 0.227 182 L C 1.924 178.775 176.870 -0.032 0.000 1.127 182 L CA -0.104 54.649 54.840 -0.145 0.000 0.884 182 L CB -0.107 41.666 42.059 -0.477 0.000 1.065 182 L HN 0.576 nan 8.230 nan 0.000 0.457 183 A N -0.854 121.929 122.820 -0.061 0.000 2.275 183 A HA 0.378 4.703 4.320 0.010 0.000 0.282 183 A C -0.611 176.759 177.584 -0.356 0.000 1.275 183 A CA -0.227 51.609 52.037 -0.335 0.000 0.842 183 A CB -0.007 18.853 19.000 -0.234 0.000 1.280 183 A HN 0.089 nan 8.150 nan 0.000 0.508 184 Y N -1.389 118.793 120.300 -0.197 0.000 2.314 184 Y HA 0.370 4.926 4.550 0.009 0.000 0.334 184 Y C 1.682 177.563 175.900 -0.031 0.000 1.266 184 Y CA 0.367 58.422 58.100 -0.075 0.000 1.391 184 Y CB 0.675 39.097 38.460 -0.062 0.000 1.306 184 Y HN 0.664 nan 8.280 nan 0.000 0.558 185 A N 0.815 123.747 122.820 0.187 0.000 2.024 185 A HA -0.238 4.087 4.320 0.010 0.000 0.220 185 A C 2.002 179.639 177.584 0.088 0.000 1.164 185 A CA 1.841 53.945 52.037 0.112 0.000 0.643 185 A CB -0.775 18.288 19.000 0.104 0.000 0.806 185 A HN 0.957 nan 8.150 nan 0.000 0.451 186 E N 0.193 120.457 120.200 0.108 0.000 2.219 186 E HA -0.186 4.170 4.350 0.010 0.000 0.198 186 E C 1.486 178.128 176.600 0.070 0.000 0.998 186 E CA 1.509 57.960 56.400 0.084 0.000 0.818 186 E CB -0.239 29.522 29.700 0.101 0.000 0.741 186 E HN 0.853 nan 8.360 nan 0.000 0.477 187 I N -2.784 117.799 120.570 0.021 0.000 3.941 187 I HA 0.411 4.587 4.170 0.010 0.000 0.335 187 I C 0.496 176.592 176.117 -0.034 0.000 1.402 187 I CA -0.619 60.647 61.300 -0.057 0.000 1.112 187 I CB 0.442 38.252 38.000 -0.316 0.000 1.043 187 I HN -0.106 nan 8.210 nan 0.000 0.395 188 A N 2.028 124.856 122.820 0.012 0.000 2.407 188 A HA 0.561 4.887 4.320 0.010 0.000 0.248 188 A C 0.097 177.698 177.584 0.028 0.000 1.082 188 A CA -0.240 51.819 52.037 0.037 0.000 0.785 188 A CB 0.385 19.423 19.000 0.064 0.000 1.020 188 A HN 0.350 nan 8.150 nan 0.000 0.489 189 R N 1.609 122.127 120.500 0.030 0.000 2.532 189 R HA 0.360 4.706 4.340 0.010 0.000 0.295 189 R C -2.284 174.038 176.300 0.036 0.000 0.968 189 R CA -2.225 53.874 56.100 -0.002 0.000 0.916 189 R CB 0.658 30.905 30.300 -0.089 0.000 1.124 189 R HN 0.398 nan 8.270 nan 0.000 0.463 190 P HA -0.098 nan 4.420 nan 0.000 0.221 190 P C -0.696 176.613 177.300 0.016 0.000 1.150 190 P CA 1.248 64.355 63.100 0.012 0.000 0.800 190 P CB 0.421 32.136 31.700 0.025 0.000 0.787 191 D N -4.125 116.291 120.400 0.027 0.000 2.713 191 D HA 0.052 4.698 4.640 0.010 0.000 0.306 191 D C -0.392 175.930 176.300 0.035 0.000 1.299 191 D CA -0.680 53.336 54.000 0.027 0.000 0.823 191 D CB -0.356 40.458 40.800 0.024 0.000 1.353 191 D HN -0.260 nan 8.370 nan 0.000 0.447 192 D N -0.860 119.561 120.400 0.034 0.000 2.392 192 D HA -0.091 4.555 4.640 0.010 0.000 0.228 192 D C 1.196 177.522 176.300 0.042 0.000 1.003 192 D CA 0.922 54.947 54.000 0.041 0.000 0.917 192 D CB -0.426 40.397 40.800 0.037 0.000 0.890 192 D HN 0.295 nan 8.370 nan 0.000 0.532 193 S N -0.734 114.989 115.700 0.038 0.000 2.528 193 S HA 0.019 4.495 4.470 0.010 0.000 0.219 193 S C 0.781 175.409 174.600 0.046 0.000 0.985 193 S CA -0.605 57.618 58.200 0.037 0.000 0.914 193 S CB -0.370 62.848 63.200 0.030 0.000 0.776 193 S HN 0.218 nan 8.310 nan 0.000 0.526 194 L N 3.460 124.717 121.223 0.057 0.000 2.312 194 L HA 0.383 4.729 4.340 0.010 0.000 0.287 194 L C 0.163 177.080 176.870 0.079 0.000 1.091 194 L CA -0.366 54.517 54.840 0.072 0.000 0.846 194 L CB 0.066 42.176 42.059 0.086 0.000 1.219 194 L HN 0.277 nan 8.230 nan 0.000 0.439 195 E N 6.458 126.700 120.200 0.071 0.000 2.493 195 E HA 0.064 4.420 4.350 0.010 0.000 0.255 195 E C -2.140 174.514 176.600 0.090 0.000 0.999 195 E CA -1.330 55.111 56.400 0.067 0.000 0.934 195 E CB 0.566 30.291 29.700 0.041 0.000 0.940 195 E HN 0.462 nan 8.360 nan 0.000 0.473 196 P HA -0.047 nan 4.420 nan 0.000 0.272 196 P C -0.068 177.302 177.300 0.118 0.000 1.223 196 P CA -0.110 63.066 63.100 0.126 0.000 0.784 196 P CB 0.370 32.132 31.700 0.104 0.000 0.923 197 F N 2.557 122.521 119.950 0.023 0.000 2.087 197 F HA -0.244 4.287 4.527 0.008 0.000 0.299 197 F C 1.829 177.596 175.800 -0.055 0.000 1.100 197 F CA 1.600 59.562 58.000 -0.063 0.000 1.226 197 F CB -0.618 38.243 39.000 -0.230 0.000 0.983 197 F HN 0.263 nan 8.300 nan 0.000 0.479 198 F N 1.074 120.926 119.950 -0.163 0.000 2.325 198 F HA -0.093 4.440 4.527 0.009 0.000 0.299 198 F C 1.861 177.526 175.800 -0.225 0.000 1.090 198 F CA 1.718 59.568 58.000 -0.249 0.000 1.392 198 F CB -0.481 38.473 39.000 -0.077 0.000 1.053 198 F HN -0.028 nan 8.300 nan 0.000 0.521 199 D N -0.765 119.642 120.400 0.012 0.000 2.117 199 D HA -0.154 4.492 4.640 0.010 0.000 0.198 199 D C 2.372 178.580 176.300 -0.153 0.000 0.982 199 D CA 1.554 55.550 54.000 -0.008 0.000 0.828 199 D CB -0.266 40.565 40.800 0.051 0.000 0.967 199 D HN 0.140 nan 8.370 nan 0.000 0.464 200 S N 0.262 115.822 115.700 -0.233 0.000 2.368 200 S HA -0.109 4.367 4.470 0.010 0.000 0.224 200 S C 1.770 176.137 174.600 -0.388 0.000 1.029 200 S CA 0.325 58.366 58.200 -0.265 0.000 0.988 200 S CB -0.295 62.757 63.200 -0.246 0.000 0.838 200 S HN 0.169 nan 8.310 nan 0.000 0.462 201 L N 2.057 122.887 121.223 -0.656 0.000 2.012 201 L HA -0.066 4.279 4.340 0.010 0.000 0.210 201 L C 2.164 178.750 176.870 -0.474 0.000 1.073 201 L CA 1.734 56.163 54.840 -0.684 0.000 0.748 201 L CB -0.759 40.685 42.059 -1.026 0.000 0.891 201 L HN 0.150 nan 8.230 nan 0.000 0.431 202 V N -0.344 119.295 119.914 -0.459 0.000 2.453 202 V HA -0.238 3.887 4.120 0.010 0.000 0.247 202 V C 2.580 178.562 176.094 -0.187 0.000 1.048 202 V CA 1.908 64.041 62.300 -0.278 0.000 1.049 202 V CB -0.703 31.024 31.823 -0.159 0.000 0.672 202 V HN 0.522 nan 8.190 nan 0.000 0.457 203 K N -0.199 120.099 120.400 -0.171 0.000 2.217 203 K HA -0.120 4.206 4.320 0.010 0.000 0.202 203 K C 1.984 178.495 176.600 -0.148 0.000 1.051 203 K CA 1.143 57.353 56.287 -0.128 0.000 0.952 203 K CB 0.066 32.510 32.500 -0.093 0.000 0.736 203 K HN 0.520 nan 8.250 nan 0.000 0.453 204 Q N -0.011 119.684 119.800 -0.175 0.000 2.384 204 Q HA 0.026 4.372 4.340 0.010 0.000 0.207 204 Q C 0.335 176.231 176.000 -0.173 0.000 0.904 204 Q CA 0.617 56.326 55.803 -0.156 0.000 0.933 204 Q CB 1.193 29.847 28.738 -0.140 0.000 1.077 204 Q HN 0.342 nan 8.270 nan 0.000 0.522 205 T N -3.987 110.443 114.554 -0.207 0.000 2.693 205 T HA 0.284 4.640 4.350 0.010 0.000 0.278 205 T C -0.040 174.497 174.700 -0.272 0.000 0.994 205 T CA -0.731 61.258 62.100 -0.184 0.000 1.033 205 T CB 0.759 69.567 68.868 -0.101 0.000 1.342 205 T HN 0.010 nan 8.240 nan 0.000 0.538 206 H N -1.013 118.033 119.070 -0.041 0.000 2.529 206 H HA 0.482 5.044 4.556 0.010 0.000 0.277 206 H C 0.273 175.594 175.328 -0.011 0.000 1.004 206 H CA -0.223 55.814 56.048 -0.019 0.000 1.167 206 H CB -0.119 29.641 29.762 -0.002 0.000 1.445 206 H HN 0.267 nan 8.280 nan 0.000 0.554 207 V N 3.139 123.072 119.914 0.031 0.000 2.540 207 V HA 0.011 4.136 4.120 0.010 0.000 0.297 207 V C -1.763 174.346 176.094 0.025 0.000 1.024 207 V CA -1.287 61.023 62.300 0.016 0.000 1.105 207 V CB 0.538 32.309 31.823 -0.086 0.000 0.938 207 V HN 0.182 nan 8.190 nan 0.000 0.482 208 P HA 0.004 nan 4.420 nan 0.000 0.266 208 P C 0.007 177.407 177.300 0.168 0.000 1.195 208 P CA 0.011 63.179 63.100 0.113 0.000 0.768 208 P CB 0.265 32.041 31.700 0.126 0.000 0.838 209 N N 3.577 122.388 118.700 0.185 0.000 2.971 209 N HA 0.202 4.948 4.740 0.010 0.000 0.294 209 N C -1.038 174.656 175.510 0.306 0.000 1.210 209 N CA 0.297 53.542 53.050 0.325 0.000 1.157 209 N CB -1.079 37.548 38.487 0.233 0.000 1.450 209 N HN 0.299 nan 8.380 nan 0.000 0.527 210 L N 1.884 123.327 121.223 0.367 0.000 2.643 210 L HA 0.549 4.894 4.340 0.010 0.000 0.256 210 L C -1.858 175.127 176.870 0.192 0.000 0.931 210 L CA -0.904 54.010 54.840 0.122 0.000 0.895 210 L CB 0.959 43.036 42.059 0.028 0.000 1.430 210 L HN 0.172 nan 8.230 nan 0.000 0.419 211 F N 1.475 121.361 119.950 -0.107 0.000 2.626 211 F HA 0.907 5.440 4.527 0.010 0.000 0.311 211 F C -0.995 174.734 175.800 -0.118 0.000 1.088 211 F CA -0.549 57.381 58.000 -0.116 0.000 0.949 211 F CB 1.810 40.689 39.000 -0.201 0.000 1.322 211 F HN 0.447 nan 8.300 nan 0.000 0.461 212 S N 2.073 117.796 115.700 0.038 0.000 2.536 212 S HA 0.854 5.330 4.470 0.010 0.000 0.287 212 S C -1.553 173.103 174.600 0.093 0.000 1.101 212 S CA -0.810 57.316 58.200 -0.123 0.000 0.950 212 S CB 1.796 64.760 63.200 -0.392 0.000 1.056 212 S HN 0.860 nan 8.310 nan 0.000 0.481 213 L N 2.041 123.298 121.223 0.057 0.000 2.356 213 L HA 0.574 4.920 4.340 0.010 0.000 0.277 213 L C -0.338 176.641 176.870 0.182 0.000 0.996 213 L CA -0.444 54.478 54.840 0.136 0.000 0.822 213 L CB 2.042 44.180 42.059 0.133 0.000 1.256 213 L HN 0.800 nan 8.230 nan 0.000 0.413 214 Q N 4.664 124.572 119.800 0.180 0.000 2.413 214 Q HA 0.483 4.829 4.340 0.010 0.000 0.258 214 Q C -1.601 174.349 176.000 -0.083 0.000 1.037 214 Q CA -0.523 55.359 55.803 0.132 0.000 0.764 214 Q CB 1.135 29.916 28.738 0.073 0.000 1.217 214 Q HN 0.620 nan 8.270 nan 0.000 0.490 215 L N 3.316 124.427 121.223 -0.186 0.000 2.276 215 L HA 0.461 4.806 4.340 0.010 0.000 0.286 215 L C -0.637 176.026 176.870 -0.345 0.000 1.061 215 L CA -0.842 53.675 54.840 -0.538 0.000 0.807 215 L CB 1.231 42.857 42.059 -0.723 0.000 1.177 215 L HN 0.676 nan 8.230 nan 0.000 0.429 216 c N 3.266 121.693 118.600 -0.287 0.000 2.225 216 c HA 0.501 5.076 4.570 0.010 0.000 0.323 216 c C 1.041 175.161 174.090 0.049 0.000 1.164 216 c CA -0.967 55.317 56.329 -0.074 0.000 1.565 216 c CB 0.087 42.570 42.510 -0.045 0.000 2.124 216 c HN 0.923 nan 8.230 nan 0.000 0.461 217 G N 1.796 110.616 108.800 0.034 0.000 2.432 217 G HA2 0.457 4.422 3.960 0.010 0.000 0.257 217 G HA3 0.457 4.422 3.960 0.010 0.000 0.257 217 G C 0.796 175.631 174.900 -0.110 0.000 1.238 217 G CA 0.194 45.313 45.100 0.032 0.000 0.838 217 G HN 0.962 nan 8.290 nan 0.000 0.547 218 A N 0.998 123.671 122.820 -0.246 0.000 2.067 218 A HA 0.406 4.732 4.320 0.010 0.000 0.217 218 A C 2.173 179.374 177.584 -0.639 0.000 1.156 218 A CA 1.570 53.273 52.037 -0.556 0.000 0.683 218 A CB -0.457 17.980 19.000 -0.938 0.000 0.808 218 A HN 2.304 nan 8.150 nan 0.000 0.455 219 G N -2.225 106.375 108.800 -0.333 0.000 2.176 219 G HA2 -0.224 3.741 3.960 0.010 0.000 0.253 219 G HA3 -0.224 3.741 3.960 0.010 0.000 0.253 219 G C 0.112 175.094 174.900 0.136 0.000 0.979 219 G CA 0.522 45.584 45.100 -0.065 0.000 0.641 219 G HN 1.550 nan 8.290 nan 0.000 0.530 220 F N -2.615 117.380 119.950 0.075 0.000 2.713 220 F HA 0.759 5.292 4.527 0.010 0.000 0.311 220 F C -2.985 172.823 175.800 0.012 0.000 1.141 220 F CA -2.919 55.107 58.000 0.043 0.000 0.939 220 F CB 0.274 39.297 39.000 0.037 0.000 1.325 220 F HN -0.062 nan 8.300 nan 0.000 0.453 221 P HA 0.275 nan 4.420 nan 0.000 0.265 221 P C -1.072 176.320 177.300 0.153 0.000 1.193 221 P CA 0.234 63.394 63.100 0.100 0.000 0.765 221 P CB 0.589 32.332 31.700 0.072 0.000 0.823 222 L N 3.543 124.798 121.223 0.053 0.000 2.305 222 L HA 0.377 4.723 4.340 0.010 0.000 0.284 222 L C 0.758 177.649 176.870 0.035 0.000 1.013 222 L CA -0.979 53.896 54.840 0.059 0.000 0.819 222 L CB 1.290 43.349 42.059 -0.002 0.000 1.227 222 L HN 0.401 nan 8.230 nan 0.000 0.417 223 N N 1.439 120.165 118.700 0.043 0.000 2.347 223 N HA -0.013 4.733 4.740 0.010 0.000 0.253 223 N C 0.648 176.161 175.510 0.006 0.000 1.274 223 N CA -0.465 52.595 53.050 0.017 0.000 0.941 223 N CB 0.439 38.935 38.487 0.015 0.000 1.200 223 N HN 0.631 nan 8.380 nan 0.000 0.514 224 Q N -0.547 119.248 119.800 -0.009 0.000 2.197 224 Q HA -0.188 4.158 4.340 0.010 0.000 0.207 224 Q C 0.929 176.924 176.000 -0.008 0.000 0.984 224 Q CA 1.906 57.698 55.803 -0.018 0.000 0.869 224 Q CB -0.110 28.607 28.738 -0.035 0.000 0.906 224 Q HN 0.745 nan 8.270 nan 0.000 0.426 225 S N 0.067 115.766 115.700 -0.002 0.000 2.439 225 S HA -0.035 4.441 4.470 0.010 0.000 0.224 225 S C 1.412 176.022 174.600 0.016 0.000 1.029 225 S CA 0.659 58.861 58.200 0.003 0.000 0.946 225 S CB 0.043 63.243 63.200 -0.000 0.000 0.797 225 S HN 0.419 nan 8.310 nan 0.000 0.504 226 E N 0.766 120.981 120.200 0.025 0.000 2.107 226 E HA -0.050 4.306 4.350 0.010 0.000 0.191 226 E C 1.984 178.604 176.600 0.033 0.000 0.982 226 E CA 0.868 57.291 56.400 0.040 0.000 0.809 226 E CB -0.181 29.559 29.700 0.066 0.000 0.756 226 E HN 0.253 nan 8.360 nan 0.000 0.459 227 V N 1.216 121.145 119.914 0.024 0.000 2.970 227 V HA -0.128 3.998 4.120 0.010 0.000 0.260 227 V C 1.709 177.827 176.094 0.040 0.000 1.100 227 V CA 1.104 63.414 62.300 0.017 0.000 1.122 227 V CB -0.153 31.674 31.823 0.008 0.000 0.721 227 V HN 0.224 nan 8.190 nan 0.000 0.483 228 L N -0.132 121.119 121.223 0.047 0.000 2.341 228 L HA 0.197 4.543 4.340 0.010 0.000 0.214 228 L C 2.327 179.227 176.870 0.050 0.000 1.115 228 L CA 1.092 55.973 54.840 0.069 0.000 0.820 228 L CB -0.451 41.638 42.059 0.050 0.000 0.944 228 L HN 0.370 nan 8.230 nan 0.000 0.452 229 A N -1.501 121.339 122.820 0.032 0.000 2.348 229 A HA 0.142 4.467 4.320 0.010 0.000 0.224 229 A C 1.043 178.637 177.584 0.017 0.000 1.227 229 A CA 0.002 52.053 52.037 0.024 0.000 0.885 229 A CB 0.145 19.159 19.000 0.022 0.000 0.933 229 A HN 0.193 nan 8.150 nan 0.000 0.506 230 S N -0.025 115.684 115.700 0.014 0.000 2.541 230 S HA 0.495 4.971 4.470 0.010 0.000 0.283 230 S C -0.248 174.344 174.600 -0.014 0.000 1.196 230 S CA -0.378 57.826 58.200 0.006 0.000 1.062 230 S CB 1.003 64.209 63.200 0.009 0.000 1.009 230 S HN 0.182 nan 8.310 nan 0.000 0.502 231 V N 4.815 124.720 119.914 -0.015 0.000 2.455 231 V HA 0.357 4.483 4.120 0.010 0.000 0.273 231 V C 1.434 177.523 176.094 -0.008 0.000 1.045 231 V CA 0.361 62.645 62.300 -0.027 0.000 0.976 231 V CB 0.905 32.711 31.823 -0.028 0.000 0.993 231 V HN 1.098 nan 8.190 nan 0.000 0.475 232 G N 2.784 111.588 108.800 0.006 0.000 3.088 232 G HA2 0.568 4.534 3.960 0.010 0.000 0.217 232 G HA3 0.568 4.534 3.960 0.010 0.000 0.217 232 G C 0.530 175.472 174.900 0.070 0.000 1.159 232 G CA 0.535 45.712 45.100 0.129 0.000 0.760 232 G HN 1.294 nan 8.290 nan 0.000 0.550 233 G N -0.947 107.842 108.800 -0.018 0.000 2.320 233 G HA2 0.354 4.320 3.960 0.010 0.000 0.274 233 G HA3 0.354 4.320 3.960 0.010 0.000 0.274 233 G C -1.205 173.667 174.900 -0.047 0.000 1.324 233 G CA -0.200 44.858 45.100 -0.069 0.000 0.957 233 G HN 0.667 nan 8.290 nan 0.000 0.481 234 S N -0.303 115.376 115.700 -0.034 0.000 2.547 234 S HA 0.701 5.177 4.470 0.010 0.000 0.281 234 S C -0.444 174.180 174.600 0.041 0.000 1.118 234 S CA -0.432 57.773 58.200 0.008 0.000 0.947 234 S CB 1.687 64.898 63.200 0.019 0.000 1.053 234 S HN 0.867 nan 8.310 nan 0.000 0.482 235 M N 4.776 124.400 119.600 0.041 0.000 2.043 235 M HA 0.490 4.976 4.480 0.010 0.000 0.322 235 M C -1.763 174.581 176.300 0.073 0.000 0.962 235 M CA -0.669 54.664 55.300 0.055 0.000 0.927 235 M CB 0.232 32.831 32.600 -0.000 0.000 1.466 235 M HN 0.448 nan 8.290 nan 0.000 0.412 236 I N 6.520 127.143 120.570 0.088 0.000 2.297 236 I HA 0.285 4.461 4.170 0.010 0.000 0.291 236 I C -0.123 176.006 176.117 0.021 0.000 1.033 236 I CA -0.542 60.763 61.300 0.008 0.000 1.253 236 I CB 0.618 38.567 38.000 -0.085 0.000 1.396 236 I HN 0.606 nan 8.210 nan 0.000 0.476 237 I N 5.451 126.054 120.570 0.055 0.000 2.312 237 I HA 0.297 4.473 4.170 0.010 0.000 0.291 237 I C 1.287 177.458 176.117 0.090 0.000 1.031 237 I CA 0.139 61.538 61.300 0.165 0.000 1.293 237 I CB 0.466 38.566 38.000 0.166 0.000 1.403 237 I HN 0.897 nan 8.210 nan 0.000 0.484 238 G N 4.451 113.350 108.800 0.165 0.000 2.157 238 G HA2 -0.111 3.854 3.960 0.010 0.000 0.248 238 G HA3 -0.111 3.854 3.960 0.010 0.000 0.248 238 G C 0.381 175.245 174.900 -0.060 0.000 0.979 238 G CA -0.034 45.130 45.100 0.106 0.000 0.650 238 G HN 1.169 nan 8.290 nan 0.000 0.529 239 G N -1.285 107.316 108.800 -0.332 0.000 2.548 239 G HA2 0.635 4.601 3.960 0.010 0.000 0.301 239 G HA3 0.635 4.601 3.960 0.010 0.000 0.301 239 G C -1.424 173.188 174.900 -0.480 0.000 1.349 239 G CA -0.585 44.187 45.100 -0.547 0.000 0.792 239 G HN 0.729 nan 8.290 nan 0.000 0.481 240 I N 1.216 121.623 120.570 -0.271 0.000 2.418 240 I HA 0.297 4.473 4.170 0.010 0.000 0.287 240 I C -1.235 174.896 176.117 0.023 0.000 1.008 240 I CA -0.651 60.615 61.300 -0.056 0.000 1.104 240 I CB 2.103 40.083 38.000 -0.034 0.000 1.264 240 I HN 0.341 nan 8.210 nan 0.000 0.438 241 D N 5.787 126.273 120.400 0.143 0.000 2.329 241 D HA 0.161 4.807 4.640 0.010 0.000 0.232 241 D C 0.891 177.191 176.300 -0.000 0.000 1.088 241 D CA -0.259 53.821 54.000 0.135 0.000 0.835 241 D CB 0.928 41.833 40.800 0.174 0.000 1.078 241 D HN 0.502 nan 8.370 nan 0.000 0.495 242 H N 1.798 120.970 119.070 0.170 0.000 2.545 242 H HA -0.071 4.491 4.556 0.010 0.000 0.282 242 H C 1.710 176.875 175.328 -0.271 0.000 1.020 242 H CA 0.839 56.850 56.048 -0.062 0.000 1.243 242 H CB 0.231 29.951 29.762 -0.069 0.000 1.377 242 H HN 0.381 nan 8.280 nan 0.000 0.581 243 S N 0.224 115.882 115.700 -0.070 0.000 2.562 243 S HA 0.042 4.518 4.470 0.010 0.000 0.221 243 S C 1.803 176.307 174.600 -0.160 0.000 0.975 243 S CA -0.033 58.102 58.200 -0.107 0.000 0.918 243 S CB -0.338 62.831 63.200 -0.052 0.000 0.772 243 S HN 0.266 nan 8.310 nan 0.000 0.531 244 L N 0.456 121.532 121.223 -0.245 0.000 2.591 244 L HA 0.324 4.669 4.340 0.010 0.000 0.228 244 L C 0.333 177.096 176.870 -0.178 0.000 1.133 244 L CA -0.189 54.448 54.840 -0.338 0.000 0.880 244 L CB -0.377 41.223 42.059 -0.764 0.000 1.033 244 L HN 0.569 nan 8.230 nan 0.000 0.450 245 Y N -2.484 117.701 120.300 -0.192 0.000 2.655 245 Y HA 0.687 5.243 4.550 0.010 0.000 0.336 245 Y C -0.365 175.557 175.900 0.036 0.000 1.154 245 Y CA -1.596 56.493 58.100 -0.019 0.000 1.055 245 Y CB 0.888 39.416 38.460 0.113 0.000 1.295 245 Y HN -0.102 nan 8.280 nan 0.000 0.465 246 T N -0.971 113.691 114.554 0.181 0.000 2.924 246 T HA 0.790 5.146 4.350 0.010 0.000 0.291 246 T C 0.386 175.217 174.700 0.217 0.000 1.045 246 T CA -0.235 61.909 62.100 0.073 0.000 1.015 246 T CB 1.098 70.005 68.868 0.064 0.000 1.103 246 T HN 2.314 nan 8.240 nan 0.000 0.496 247 G N 1.520 110.404 108.800 0.139 0.000 2.598 247 G HA2 -0.064 3.902 3.960 0.010 0.000 0.244 247 G HA3 -0.064 3.902 3.960 0.010 0.000 0.244 247 G C -0.214 174.850 174.900 0.272 0.000 1.302 247 G CA -0.251 44.958 45.100 0.182 0.000 0.903 247 G HN 1.260 nan 8.290 nan 0.000 0.575 248 S N -0.508 115.334 115.700 0.237 0.000 2.608 248 S HA 0.670 5.146 4.470 0.010 0.000 0.291 248 S C 0.411 175.042 174.600 0.052 0.000 1.146 248 S CA -0.589 57.699 58.200 0.146 0.000 1.043 248 S CB 1.422 64.618 63.200 -0.007 0.000 1.037 248 S HN 0.641 nan 8.310 nan 0.000 0.520 249 L N 2.082 123.210 121.223 -0.158 0.000 2.305 249 L HA 0.377 4.723 4.340 0.010 0.000 0.281 249 L C -1.117 175.380 176.870 -0.623 0.000 1.085 249 L CA -0.220 54.372 54.840 -0.413 0.000 0.813 249 L CB 0.478 42.207 42.059 -0.549 0.000 1.157 249 L HN 0.636 nan 8.230 nan 0.000 0.436 250 W N 2.660 123.542 121.300 -0.697 0.000 2.587 250 W HA 0.452 5.117 4.660 0.009 0.000 0.324 250 W C -0.740 175.134 176.519 -1.075 0.000 1.040 250 W CA -0.322 56.462 57.345 -0.936 0.000 1.222 250 W CB 1.015 29.603 29.460 -1.452 0.000 1.381 250 W HN 0.203 nan 8.180 nan 0.000 0.483 251 Y N 1.631 121.748 120.300 -0.305 0.000 2.342 251 Y HA 0.529 5.085 4.550 0.009 0.000 0.334 251 Y C 0.643 176.703 175.900 0.266 0.000 1.067 251 Y CA -0.699 57.373 58.100 -0.047 0.000 1.128 251 Y CB 1.942 40.363 38.460 -0.065 0.000 1.200 251 Y HN 0.171 nan 8.280 nan 0.000 0.464 252 T N 4.676 119.545 114.554 0.526 0.000 2.856 252 T HA 0.488 4.844 4.350 0.010 0.000 0.283 252 T C -2.834 172.045 174.700 0.298 0.000 1.008 252 T CA -2.636 59.750 62.100 0.477 0.000 0.997 252 T CB 1.104 70.228 68.868 0.425 0.000 0.992 252 T HN 0.255 nan 8.240 nan 0.000 0.454 253 P HA 0.226 nan 4.420 nan 0.000 0.268 253 P C -0.564 176.840 177.300 0.174 0.000 1.205 253 P CA -0.055 63.146 63.100 0.168 0.000 0.771 253 P CB 0.312 32.094 31.700 0.137 0.000 0.858 254 I N 3.814 124.485 120.570 0.168 0.000 2.379 254 I HA 0.141 4.317 4.170 0.010 0.000 0.290 254 I C 1.946 178.160 176.117 0.160 0.000 1.063 254 I CA -0.009 61.415 61.300 0.205 0.000 1.351 254 I CB 0.635 38.783 38.000 0.248 0.000 1.410 254 I HN 0.456 nan 8.210 nan 0.000 0.505 255 R N 5.826 126.434 120.500 0.180 0.000 2.073 255 R HA -0.003 4.342 4.340 0.010 0.000 0.234 255 R C 0.775 177.143 176.300 0.113 0.000 1.134 255 R CA 1.349 57.537 56.100 0.147 0.000 0.952 255 R CB 0.298 30.704 30.300 0.177 0.000 0.850 255 R HN 0.611 nan 8.270 nan 0.000 0.433 256 R N -0.053 120.546 120.500 0.164 0.000 2.604 256 R HA 0.110 4.456 4.340 0.010 0.000 0.270 256 R C -1.602 174.783 176.300 0.143 0.000 1.052 256 R CA -0.506 55.639 56.100 0.076 0.000 0.902 256 R CB 1.629 31.899 30.300 -0.050 0.000 1.233 256 R HN 0.094 nan 8.270 nan 0.000 0.455 257 E N 4.952 125.071 120.200 -0.135 0.000 1.861 257 E HA 0.090 4.445 4.350 0.010 0.000 0.263 257 E C -0.249 176.240 176.600 -0.184 0.000 1.137 257 E CA -0.031 56.024 56.400 -0.575 0.000 0.944 257 E CB 0.309 29.411 29.700 -0.996 0.000 1.092 257 E HN 0.488 nan 8.360 nan 0.000 0.420 258 W N 1.954 123.162 121.300 -0.153 0.000 4.500 258 W HA 0.151 4.816 4.660 0.008 0.000 0.166 258 W C -0.468 176.016 176.519 -0.057 0.000 3.462 258 W CA -0.296 57.006 57.345 -0.073 0.000 1.183 258 W CB -0.416 28.992 29.460 -0.087 0.000 2.096 258 W HN 0.066 nan 8.180 nan 0.000 0.378 259 Y N 0.863 120.906 120.300 -0.429 0.000 2.289 259 Y HA 0.307 4.864 4.550 0.010 0.000 0.332 259 Y C -0.042 175.757 175.900 -0.169 0.000 1.324 259 Y CA -0.217 57.640 58.100 -0.406 0.000 1.478 259 Y CB 0.050 38.125 38.460 -0.641 0.000 1.378 259 Y HN -0.137 nan 8.280 nan 0.000 0.558 260 Y N 0.932 121.414 120.300 0.303 0.000 2.594 260 Y HA 0.106 4.661 4.550 0.010 0.000 0.344 260 Y C 0.382 176.425 175.900 0.239 0.000 1.185 260 Y CA -0.305 57.994 58.100 0.332 0.000 1.565 260 Y CB -0.257 38.430 38.460 0.378 0.000 1.415 260 Y HN 0.414 nan 8.280 nan 0.000 0.488 261 E N 3.216 123.613 120.200 0.330 0.000 2.259 261 E HA 0.468 4.824 4.350 0.010 0.000 0.281 261 E C -0.782 175.971 176.600 0.256 0.000 1.027 261 E CA -0.595 55.972 56.400 0.278 0.000 0.838 261 E CB 0.843 30.786 29.700 0.404 0.000 1.066 261 E HN 0.441 nan 8.360 nan 0.000 0.401 262 V N 1.628 121.661 119.914 0.198 0.000 3.155 262 V HA 0.647 4.773 4.120 0.010 0.000 0.313 262 V C -0.486 175.684 176.094 0.126 0.000 1.162 262 V CA -1.002 61.396 62.300 0.163 0.000 1.048 262 V CB 1.666 33.578 31.823 0.148 0.000 1.092 262 V HN 0.623 nan 8.190 nan 0.000 0.447 263 I N 1.607 122.232 120.570 0.093 0.000 2.418 263 I HA 0.486 4.661 4.170 0.010 0.000 0.287 263 I C -0.750 175.381 176.117 0.023 0.000 1.008 263 I CA -0.431 60.916 61.300 0.079 0.000 1.104 263 I CB 1.875 39.930 38.000 0.091 0.000 1.264 263 I HN 0.498 nan 8.210 nan 0.000 0.438 264 I N 6.632 127.221 120.570 0.032 0.000 2.342 264 I HA 0.124 4.300 4.170 0.010 0.000 0.291 264 I C 1.113 177.272 176.117 0.071 0.000 1.010 264 I CA -0.267 61.020 61.300 -0.022 0.000 1.308 264 I CB 1.643 39.609 38.000 -0.056 0.000 1.400 264 I HN 0.497 nan 8.210 nan 0.000 0.488 265 V N 2.826 122.754 119.914 0.022 0.000 3.605 265 V HA 0.401 4.527 4.120 0.010 0.000 0.284 265 V C 0.492 176.620 176.094 0.057 0.000 1.386 265 V CA 0.043 62.384 62.300 0.068 0.000 1.053 265 V CB -0.081 31.752 31.823 0.016 0.000 0.857 265 V HN 0.878 nan 8.190 nan 0.000 0.436 266 R N -0.275 120.196 120.500 -0.048 0.000 2.604 266 R HA 0.663 5.009 4.340 0.010 0.000 0.261 266 R C -2.495 173.640 176.300 -0.275 0.000 1.080 266 R CA -0.362 55.629 56.100 -0.182 0.000 0.917 266 R CB 2.589 32.545 30.300 -0.573 0.000 1.252 266 R HN 0.055 nan 8.270 nan 0.000 0.456 267 V N 2.953 122.656 119.914 -0.353 0.000 2.638 267 V HA 0.486 4.612 4.120 0.010 0.000 0.306 267 V C -0.769 175.243 176.094 -0.137 0.000 1.052 267 V CA -0.726 61.378 62.300 -0.326 0.000 0.885 267 V CB 1.983 33.438 31.823 -0.614 0.000 0.999 267 V HN 0.789 nan 8.190 nan 0.000 0.424 268 E N 4.420 124.588 120.200 -0.054 0.000 2.288 268 E HA 0.613 4.969 4.350 0.010 0.000 0.268 268 E C -1.504 175.088 176.600 -0.013 0.000 0.885 268 E CA -0.890 55.499 56.400 -0.019 0.000 0.767 268 E CB 2.832 32.553 29.700 0.035 0.000 1.220 268 E HN 0.356 nan 8.360 nan 0.000 0.427 269 I N 3.017 123.586 120.570 -0.002 0.000 2.411 269 I HA 0.189 4.364 4.170 0.010 0.000 0.284 269 I C -0.182 175.959 176.117 0.040 0.000 1.012 269 I CA -0.724 60.589 61.300 0.021 0.000 1.119 269 I CB 0.779 38.784 38.000 0.009 0.000 1.261 269 I HN 0.577 nan 8.210 nan 0.000 0.448 270 N N 5.210 123.949 118.700 0.066 0.000 2.727 270 N HA -0.214 4.531 4.740 0.010 0.000 0.249 270 N C 1.235 176.768 175.510 0.039 0.000 1.048 270 N CA 1.341 54.429 53.050 0.063 0.000 0.714 270 N CB -0.838 37.691 38.487 0.070 0.000 0.959 270 N HN 1.118 nan 8.380 nan 0.000 0.544 271 G N -1.016 107.802 108.800 0.030 0.000 2.245 271 G HA2 -0.389 3.577 3.960 0.010 0.000 0.264 271 G HA3 -0.389 3.577 3.960 0.010 0.000 0.264 271 G C -0.057 174.843 174.900 0.000 0.000 0.985 271 G CA 0.707 45.818 45.100 0.018 0.000 0.625 271 G HN 0.689 nan 8.290 nan 0.000 0.536 272 Q N 1.055 120.855 119.800 -0.000 0.000 2.294 272 Q HA 0.429 4.775 4.340 0.010 0.000 0.257 272 Q C -0.423 175.562 176.000 -0.025 0.000 0.955 272 Q CA -0.631 55.164 55.803 -0.013 0.000 0.936 272 Q CB 0.574 29.307 28.738 -0.008 0.000 1.188 272 Q HN 0.236 nan 8.270 nan 0.000 0.420 273 D N 3.659 124.035 120.400 -0.041 0.000 2.487 273 D HA -0.101 4.545 4.640 0.010 0.000 0.243 273 D C 0.633 176.922 176.300 -0.019 0.000 1.154 273 D CA 0.038 54.007 54.000 -0.052 0.000 0.876 273 D CB 0.905 41.662 40.800 -0.071 0.000 1.161 273 D HN 0.620 nan 8.370 nan 0.000 0.478 274 L N 4.430 125.656 121.223 0.006 0.000 2.376 274 L HA -0.004 4.342 4.340 0.010 0.000 0.219 274 L C 1.606 178.510 176.870 0.057 0.000 1.133 274 L CA 1.211 56.075 54.840 0.041 0.000 0.816 274 L CB -0.748 41.357 42.059 0.078 0.000 0.933 274 L HN 0.832 nan 8.230 nan 0.000 0.449 275 K N -0.771 119.663 120.400 0.057 0.000 3.088 275 K HA -0.246 4.080 4.320 0.010 0.000 0.273 275 K C -0.216 176.377 176.600 -0.012 0.000 1.111 275 K CA 0.700 56.996 56.287 0.016 0.000 0.803 275 K CB -1.169 31.322 32.500 -0.014 0.000 1.226 275 K HN 0.412 nan 8.250 nan 0.000 0.485 276 M N 0.808 120.402 119.600 -0.010 0.000 2.359 276 M HA 0.134 4.620 4.480 0.010 0.000 0.322 276 M C 0.355 176.473 176.300 -0.304 0.000 1.166 276 M CA -0.636 54.562 55.300 -0.170 0.000 1.067 276 M CB 0.646 33.107 32.600 -0.232 0.000 1.523 276 M HN 0.072 nan 8.290 nan 0.000 0.467 277 D N 1.289 121.525 120.400 -0.273 0.000 2.487 277 D HA -0.030 4.616 4.640 0.010 0.000 0.243 277 D C 1.067 177.113 176.300 -0.423 0.000 1.154 277 D CA -0.160 53.694 54.000 -0.245 0.000 0.876 277 D CB 0.941 41.638 40.800 -0.173 0.000 1.161 277 D HN 0.846 nan 8.370 nan 0.000 0.478 278 c N 3.859 122.267 118.600 -0.321 0.000 2.409 278 c HA -0.043 4.532 4.570 0.010 0.000 0.288 278 c C 2.010 175.977 174.090 -0.205 0.000 1.395 278 c CA 0.053 56.182 56.329 -0.333 0.000 1.792 278 c CB -0.723 41.792 42.510 0.009 0.000 1.847 278 c HN 0.616 nan 8.230 nan 0.000 0.534 279 K N 0.888 121.212 120.400 -0.128 0.000 2.211 279 K HA -0.081 4.245 4.320 0.010 0.000 0.203 279 K C 2.098 178.682 176.600 -0.027 0.000 1.050 279 K CA 1.270 57.558 56.287 0.001 0.000 0.945 279 K CB -0.162 32.375 32.500 0.061 0.000 0.732 279 K HN 0.547 nan 8.250 nan 0.000 0.451 280 E N 0.397 120.477 120.200 -0.200 0.000 2.118 280 E HA -0.186 4.170 4.350 0.010 0.000 0.195 280 E C 1.781 178.383 176.600 0.004 0.000 0.992 280 E CA 1.381 57.682 56.400 -0.166 0.000 0.804 280 E CB -0.271 29.252 29.700 -0.295 0.000 0.741 280 E HN 0.562 nan 8.360 nan 0.000 0.458 281 Y N 0.528 120.853 120.300 0.042 0.000 2.439 281 Y HA -0.021 4.535 4.550 0.009 0.000 0.292 281 Y C 1.389 177.316 175.900 0.045 0.000 1.130 281 Y CA 0.261 58.381 58.100 0.033 0.000 1.254 281 Y CB 0.202 38.667 38.460 0.008 0.000 1.000 281 Y HN 0.011 nan 8.280 nan 0.000 0.554 282 N N -1.026 117.797 118.700 0.206 0.000 2.291 282 N HA -0.013 4.733 4.740 0.010 0.000 0.244 282 N C -1.142 174.451 175.510 0.138 0.000 1.216 282 N CA -0.096 53.053 53.050 0.165 0.000 0.879 282 N CB 0.280 38.877 38.487 0.183 0.000 1.167 282 N HN 0.193 nan 8.380 nan 0.000 0.515 283 Y N 3.189 123.444 120.300 -0.073 0.000 2.425 283 Y HA 0.129 4.685 4.550 0.010 0.000 0.347 283 Y C 0.777 176.546 175.900 -0.218 0.000 0.976 283 Y CA -0.959 56.959 58.100 -0.303 0.000 1.190 283 Y CB 0.495 38.749 38.460 -0.343 0.000 1.136 283 Y HN 0.016 nan 8.280 nan 0.000 0.517 284 D N 3.975 123.954 120.400 -0.701 0.000 2.349 284 D HA 0.089 4.735 4.640 0.010 0.000 0.214 284 D C -0.536 175.795 176.300 0.052 0.000 1.063 284 D CA 0.083 53.802 54.000 -0.469 0.000 0.847 284 D CB 0.085 40.657 40.800 -0.381 0.000 0.933 284 D HN 0.631 nan 8.370 nan 0.000 0.513 285 K N -2.170 118.233 120.400 0.004 0.000 2.685 285 K HA 0.536 4.861 4.320 0.010 0.000 0.290 285 K C -1.649 174.963 176.600 0.020 0.000 1.018 285 K CA -0.849 55.496 56.287 0.098 0.000 0.860 285 K CB 0.990 33.567 32.500 0.128 0.000 1.498 285 K HN -0.186 nan 8.250 nan 0.000 0.390 286 S N 1.206 116.939 115.700 0.055 0.000 2.561 286 S HA 0.641 5.117 4.470 0.010 0.000 0.303 286 S C -0.484 174.133 174.600 0.029 0.000 1.110 286 S CA -0.846 57.371 58.200 0.029 0.000 1.034 286 S CB 0.470 63.705 63.200 0.058 0.000 1.010 286 S HN 0.576 nan 8.310 nan 0.000 0.482 287 I N -0.644 119.919 120.570 -0.012 0.000 3.042 287 I HA 0.797 4.973 4.170 0.010 0.000 0.310 287 I C -1.248 174.932 176.117 0.104 0.000 1.117 287 I CA -1.311 60.009 61.300 0.035 0.000 1.003 287 I CB 1.850 39.785 38.000 -0.109 0.000 1.228 287 I HN 0.239 nan 8.210 nan 0.000 0.443 288 V N 2.574 122.616 119.914 0.213 0.000 2.350 288 V HA 0.384 4.509 4.120 0.010 0.000 0.276 288 V C -0.978 175.276 176.094 0.267 0.000 1.028 288 V CA 0.082 62.529 62.300 0.244 0.000 0.860 288 V CB 0.876 32.863 31.823 0.273 0.000 0.990 288 V HN 0.754 nan 8.190 nan 0.000 0.453 289 D N 2.932 123.441 120.400 0.182 0.000 2.421 289 D HA 0.225 4.871 4.640 0.010 0.000 0.254 289 D C 1.071 177.441 176.300 0.117 0.000 1.238 289 D CA -0.121 53.967 54.000 0.146 0.000 0.919 289 D CB 1.840 42.694 40.800 0.090 0.000 1.152 289 D HN 0.458 nan 8.370 nan 0.000 0.552 290 S N 1.332 117.094 115.700 0.104 0.000 2.507 290 S HA 0.007 4.483 4.470 0.010 0.000 0.235 290 S C 1.779 176.421 174.600 0.070 0.000 0.988 290 S CA 0.559 58.809 58.200 0.084 0.000 0.944 290 S CB 0.081 63.304 63.200 0.039 0.000 0.762 290 S HN 0.410 nan 8.310 nan 0.000 0.526 291 G N 0.291 109.121 108.800 0.050 0.000 3.042 291 G HA2 0.268 4.234 3.960 0.010 0.000 0.212 291 G HA3 0.268 4.234 3.960 0.010 0.000 0.212 291 G C 0.148 175.079 174.900 0.052 0.000 1.166 291 G CA -0.022 45.095 45.100 0.028 0.000 0.767 291 G HN 0.475 nan 8.290 nan 0.000 0.546 292 T N 0.055 114.646 114.554 0.062 0.000 2.823 292 T HA 0.385 4.740 4.350 0.010 0.000 0.279 292 T C 1.254 175.994 174.700 0.067 0.000 0.998 292 T CA -0.353 61.780 62.100 0.055 0.000 0.994 292 T CB 2.005 70.895 68.868 0.036 0.000 0.960 292 T HN -0.049 nan 8.240 nan 0.000 0.448 293 T N 3.040 117.630 114.554 0.060 0.000 2.732 293 T HA 0.006 4.361 4.350 0.010 0.000 0.261 293 T C 1.079 175.812 174.700 0.056 0.000 1.040 293 T CA 0.859 62.999 62.100 0.068 0.000 1.145 293 T CB -0.063 68.838 68.868 0.055 0.000 0.866 293 T HN 0.422 nan 8.240 nan 0.000 0.427 294 N N 1.250 119.966 118.700 0.026 0.000 2.408 294 N HA 0.352 5.098 4.740 0.010 0.000 0.260 294 N C -0.704 174.810 175.510 0.006 0.000 1.242 294 N CA -0.719 52.331 53.050 0.001 0.000 0.959 294 N CB 0.268 38.730 38.487 -0.040 0.000 1.201 294 N HN 0.086 nan 8.380 nan 0.000 0.511 295 L N 1.083 122.300 121.223 -0.011 0.000 2.315 295 L HA 0.284 4.630 4.340 0.010 0.000 0.283 295 L C -0.192 176.666 176.870 -0.020 0.000 1.089 295 L CA 0.121 54.959 54.840 -0.002 0.000 0.833 295 L CB -0.170 41.883 42.059 -0.010 0.000 1.170 295 L HN 0.360 nan 8.230 nan 0.000 0.442 296 R N 5.939 126.431 120.500 -0.014 0.000 2.514 296 R HA 0.726 5.072 4.340 0.010 0.000 0.301 296 R C -1.277 175.025 176.300 0.003 0.000 0.962 296 R CA -0.802 55.281 56.100 -0.029 0.000 0.882 296 R CB 1.571 31.837 30.300 -0.057 0.000 1.143 296 R HN 0.607 nan 8.270 nan 0.000 0.452 297 L N 3.181 124.429 121.223 0.041 0.000 2.381 297 L HA 0.499 4.845 4.340 0.010 0.000 0.268 297 L C -2.382 174.547 176.870 0.098 0.000 0.997 297 L CA -2.680 52.220 54.840 0.099 0.000 0.818 297 L CB 2.401 44.577 42.059 0.194 0.000 1.310 297 L HN 0.253 nan 8.230 nan 0.000 0.416 298 P HA -0.056 nan 4.420 nan 0.000 0.265 298 P C 0.339 177.731 177.300 0.154 0.000 1.187 298 P CA 0.191 63.355 63.100 0.106 0.000 0.766 298 P CB 0.639 32.434 31.700 0.158 0.000 0.820 299 K N 3.856 124.331 120.400 0.127 0.000 2.071 299 K HA -0.301 4.025 4.320 0.010 0.000 0.217 299 K C 1.383 178.098 176.600 0.192 0.000 1.054 299 K CA 1.902 58.281 56.287 0.153 0.000 0.937 299 K CB -0.080 32.484 32.500 0.106 0.000 0.719 299 K HN 0.254 nan 8.250 nan 0.000 0.454 300 K N 0.179 120.660 120.400 0.135 0.000 2.148 300 K HA -0.055 4.271 4.320 0.010 0.000 0.204 300 K C 2.133 178.796 176.600 0.104 0.000 1.050 300 K CA 0.957 57.299 56.287 0.092 0.000 0.942 300 K CB -0.189 32.328 32.500 0.028 0.000 0.724 300 K HN 0.119 nan 8.250 nan 0.000 0.446 301 V N 1.008 121.011 119.914 0.148 0.000 2.453 301 V HA -0.173 3.953 4.120 0.010 0.000 0.247 301 V C 2.078 178.267 176.094 0.158 0.000 1.048 301 V CA 1.206 63.609 62.300 0.171 0.000 1.049 301 V CB -0.595 31.372 31.823 0.241 0.000 0.672 301 V HN 0.090 nan 8.190 nan 0.000 0.457 302 F N 1.667 121.654 119.950 0.062 0.000 2.095 302 F HA -0.196 4.337 4.527 0.010 0.000 0.298 302 F C 2.371 178.203 175.800 0.055 0.000 1.104 302 F CA 2.147 60.183 58.000 0.060 0.000 1.232 302 F CB -0.273 38.764 39.000 0.062 0.000 0.987 302 F HN 0.213 nan 8.300 nan 0.000 0.475 303 E N 0.208 120.428 120.200 0.033 0.000 2.085 303 E HA -0.215 4.140 4.350 0.010 0.000 0.194 303 E C 2.357 178.869 176.600 -0.147 0.000 0.994 303 E CA 1.135 57.484 56.400 -0.086 0.000 0.801 303 E CB -0.469 29.259 29.700 0.047 0.000 0.743 303 E HN 0.520 nan 8.360 nan 0.000 0.453 304 A N 1.376 124.152 122.820 -0.072 0.000 1.897 304 A HA -0.007 4.318 4.320 0.010 0.000 0.215 304 A C 2.373 179.895 177.584 -0.103 0.000 1.181 304 A CA 1.436 53.433 52.037 -0.067 0.000 0.620 304 A CB -0.506 18.491 19.000 -0.005 0.000 0.821 304 A HN 0.279 nan 8.150 nan 0.000 0.443 305 A N -0.507 122.247 122.820 -0.110 0.000 1.898 305 A HA 0.017 4.342 4.320 0.010 0.000 0.216 305 A C 2.193 179.662 177.584 -0.193 0.000 1.181 305 A CA 1.735 53.702 52.037 -0.118 0.000 0.620 305 A CB -0.870 18.082 19.000 -0.079 0.000 0.819 305 A HN 0.370 nan 8.150 nan 0.000 0.442 306 V N 0.283 119.986 119.914 -0.351 0.000 2.427 306 V HA -0.247 3.879 4.120 0.010 0.000 0.248 306 V C 2.512 178.332 176.094 -0.456 0.000 1.051 306 V CA 2.295 64.326 62.300 -0.447 0.000 1.048 306 V CB -0.633 30.797 31.823 -0.655 0.000 0.666 306 V HN 0.689 nan 8.190 nan 0.000 0.456 307 K N -0.033 120.168 120.400 -0.331 0.000 2.057 307 K HA -0.204 4.122 4.320 0.010 0.000 0.207 307 K C 2.472 178.941 176.600 -0.217 0.000 1.049 307 K CA 1.802 57.928 56.287 -0.269 0.000 0.931 307 K CB -0.270 32.125 32.500 -0.176 0.000 0.714 307 K HN 0.405 nan 8.250 nan 0.000 0.440 308 S N 0.390 115.993 115.700 -0.162 0.000 2.387 308 S HA -0.039 4.437 4.470 0.010 0.000 0.226 308 S C 1.885 176.434 174.600 -0.085 0.000 1.026 308 S CA 0.858 58.997 58.200 -0.101 0.000 0.972 308 S CB -0.195 62.967 63.200 -0.063 0.000 0.814 308 S HN 0.345 nan 8.310 nan 0.000 0.477 309 I N 1.075 121.580 120.570 -0.107 0.000 2.315 309 I HA -0.151 4.025 4.170 0.010 0.000 0.248 309 I C 2.487 178.565 176.117 -0.065 0.000 1.117 309 I CA 1.096 62.394 61.300 -0.003 0.000 1.404 309 I CB -0.268 37.791 38.000 0.098 0.000 1.071 309 I HN 0.263 nan 8.210 nan 0.000 0.419 310 K N 1.074 121.259 120.400 -0.359 0.000 2.057 310 K HA -0.136 4.190 4.320 0.010 0.000 0.207 310 K C 2.297 178.832 176.600 -0.108 0.000 1.049 310 K CA 1.544 57.625 56.287 -0.344 0.000 0.931 310 K CB -0.280 31.878 32.500 -0.570 0.000 0.714 310 K HN 0.294 nan 8.250 nan 0.000 0.440 311 A N 1.535 124.288 122.820 -0.113 0.000 1.902 311 A HA -0.104 4.222 4.320 0.010 0.000 0.217 311 A C 2.368 179.939 177.584 -0.022 0.000 1.181 311 A CA 1.811 53.812 52.037 -0.059 0.000 0.623 311 A CB -0.646 18.318 19.000 -0.061 0.000 0.818 311 A HN 0.335 nan 8.150 nan 0.000 0.443 312 A N 0.072 122.890 122.820 -0.003 0.000 1.969 312 A HA -0.007 4.318 4.320 0.010 0.000 0.218 312 A C 2.185 179.777 177.584 0.015 0.000 1.169 312 A CA 1.946 53.997 52.037 0.024 0.000 0.635 312 A CB -0.627 18.412 19.000 0.065 0.000 0.810 312 A HN 1.017 nan 8.150 nan 0.000 0.445 313 S N -0.132 115.576 115.700 0.013 0.000 2.582 313 S HA 0.072 4.548 4.470 0.010 0.000 0.234 313 S C 1.364 175.980 174.600 0.026 0.000 0.961 313 S CA 0.616 58.786 58.200 -0.049 0.000 0.953 313 S CB -0.456 62.631 63.200 -0.189 0.000 0.800 313 S HN 0.753 nan 8.310 nan 0.000 0.471 314 S N 1.871 117.583 115.700 0.020 0.000 2.493 314 S HA -0.161 4.315 4.470 0.010 0.000 0.243 314 S C 1.811 176.403 174.600 -0.013 0.000 0.991 314 S CA 1.286 59.494 58.200 0.014 0.000 0.957 314 S CB -1.487 61.709 63.200 -0.007 0.000 0.756 314 S HN 0.783 nan 8.310 nan 0.000 0.521 315 T N -1.185 113.354 114.554 -0.025 0.000 3.072 315 T HA 0.138 4.494 4.350 0.010 0.000 0.266 315 T C 0.306 174.966 174.700 -0.066 0.000 1.127 315 T CA 0.307 62.384 62.100 -0.039 0.000 1.107 315 T CB -0.362 68.485 68.868 -0.034 0.000 0.910 315 T HN 0.604 nan 8.240 nan 0.000 0.513 316 E N 0.484 120.627 120.200 -0.094 0.000 2.256 316 E HA 0.517 4.872 4.350 0.010 0.000 0.268 316 E C -1.309 175.051 176.600 -0.401 0.000 0.877 316 E CA -1.071 55.174 56.400 -0.260 0.000 0.757 316 E CB 1.889 31.404 29.700 -0.308 0.000 1.183 316 E HN -0.029 nan 8.360 nan 0.000 0.418 317 K N 2.676 122.811 120.400 -0.441 0.000 2.211 317 K HA 0.390 4.716 4.320 0.010 0.000 0.275 317 K C -1.715 174.562 176.600 -0.539 0.000 1.024 317 K CA -0.147 55.964 56.287 -0.292 0.000 0.887 317 K CB 0.297 32.718 32.500 -0.132 0.000 1.084 317 K HN 0.280 nan 8.250 nan 0.000 0.463 318 F N 5.678 125.722 119.950 0.157 0.000 2.508 318 F HA 0.441 4.974 4.527 0.010 0.000 0.325 318 F C -1.687 174.212 175.800 0.166 0.000 1.090 318 F CA -2.127 55.879 58.000 0.010 0.000 0.945 318 F CB 1.579 40.404 39.000 -0.291 0.000 1.156 318 F HN 0.523 nan 8.300 nan 0.000 0.463 319 P HA 0.009 nan 4.420 nan 0.000 0.269 319 P C -0.126 177.373 177.300 0.331 0.000 1.215 319 P CA -0.076 63.155 63.100 0.219 0.000 0.780 319 P CB 1.191 32.964 31.700 0.121 0.000 0.898 320 D N 2.337 122.922 120.400 0.308 0.000 2.190 320 D HA -0.131 4.515 4.640 0.010 0.000 0.200 320 D C 2.166 178.641 176.300 0.291 0.000 0.992 320 D CA 1.873 56.081 54.000 0.346 0.000 0.854 320 D CB -0.855 40.083 40.800 0.230 0.000 0.936 320 D HN 0.652 nan 8.370 nan 0.000 0.462 321 G N 0.055 108.982 108.800 0.212 0.000 2.432 321 G HA2 -0.272 3.694 3.960 0.010 0.000 0.219 321 G HA3 -0.272 3.694 3.960 0.010 0.000 0.219 321 G C 1.421 176.423 174.900 0.171 0.000 1.135 321 G CA 0.278 45.480 45.100 0.170 0.000 0.767 321 G HN 0.257 nan 8.290 nan 0.000 0.550 322 F N 0.402 120.349 119.950 -0.006 0.000 2.084 322 F HA 0.029 4.562 4.527 0.010 0.000 0.296 322 F C 2.256 177.961 175.800 -0.158 0.000 1.111 322 F CA 1.082 58.985 58.000 -0.163 0.000 1.224 322 F CB -0.374 38.388 39.000 -0.397 0.000 0.991 322 F HN 0.220 nan 8.300 nan 0.000 0.471 323 W N 0.552 121.829 121.300 -0.039 0.000 2.465 323 W HA -0.038 4.628 4.660 0.009 0.000 0.268 323 W C 1.779 178.396 176.519 0.163 0.000 1.242 323 W CA 0.426 57.662 57.345 -0.183 0.000 1.248 323 W CB -0.521 28.895 29.460 -0.073 0.000 1.118 323 W HN -0.006 nan 8.180 nan 0.000 0.587 324 L N 0.493 121.907 121.223 0.318 0.000 2.599 324 L HA 0.238 4.583 4.340 0.010 0.000 0.230 324 L C 1.910 178.893 176.870 0.188 0.000 1.141 324 L CA 0.634 55.641 54.840 0.278 0.000 0.877 324 L CB -0.982 41.197 42.059 0.199 0.000 1.009 324 L HN 0.251 nan 8.230 nan 0.000 0.447 325 G N 0.320 109.215 108.800 0.159 0.000 2.168 325 G HA2 -0.310 3.656 3.960 0.010 0.000 0.257 325 G HA3 -0.310 3.656 3.960 0.010 0.000 0.257 325 G C 0.750 175.688 174.900 0.062 0.000 0.997 325 G CA 0.789 45.942 45.100 0.089 0.000 0.708 325 G HN 0.527 nan 8.290 nan 0.000 0.520 326 E N -0.474 119.771 120.200 0.075 0.000 2.162 326 E HA 0.065 4.421 4.350 0.010 0.000 0.193 326 E C 1.421 178.069 176.600 0.079 0.000 0.953 326 E CA 0.910 57.354 56.400 0.072 0.000 0.849 326 E CB 0.063 29.809 29.700 0.077 0.000 0.810 326 E HN 0.850 nan 8.360 nan 0.000 0.470 327 Q N 1.428 121.291 119.800 0.104 0.000 2.306 327 Q HA 0.451 4.797 4.340 0.010 0.000 0.265 327 Q C -0.513 175.591 176.000 0.173 0.000 1.022 327 Q CA -1.138 54.734 55.803 0.116 0.000 0.853 327 Q CB 1.521 30.321 28.738 0.103 0.000 1.327 327 Q HN -0.037 nan 8.270 nan 0.000 0.449 328 L N 0.349 121.647 121.223 0.125 0.000 2.418 328 L HA 0.694 5.039 4.340 0.010 0.000 0.265 328 L C -0.210 176.700 176.870 0.067 0.000 1.143 328 L CA -0.718 54.205 54.840 0.138 0.000 0.809 328 L CB 0.833 42.934 42.059 0.070 0.000 1.124 328 L HN 0.548 nan 8.230 nan 0.000 0.456 329 V N -1.421 118.497 119.914 0.008 0.000 2.680 329 V HA 0.835 4.960 4.120 0.010 0.000 0.309 329 V C -0.343 175.550 176.094 -0.335 0.000 1.052 329 V CA -0.564 61.559 62.300 -0.295 0.000 0.908 329 V CB 1.055 32.496 31.823 -0.635 0.000 1.001 329 V HN 1.054 nan 8.190 nan 0.000 0.431 330 c N 3.964 122.275 118.600 -0.481 0.000 2.634 330 c HA 0.784 5.360 4.570 0.010 0.000 0.313 330 c C -0.740 173.074 174.090 -0.460 0.000 1.198 330 c CA -0.479 55.667 56.329 -0.305 0.000 1.605 330 c CB 1.558 43.980 42.510 -0.146 0.000 2.196 330 c HN 0.988 nan 8.230 nan 0.000 0.486 331 W N 1.069 122.390 121.300 0.035 0.000 2.864 331 W HA 0.422 5.087 4.660 0.009 0.000 0.343 331 W C -0.113 176.412 176.519 0.011 0.000 1.109 331 W CA -0.462 56.894 57.345 0.018 0.000 1.192 331 W CB 1.173 30.638 29.460 0.009 0.000 1.426 331 W HN 0.726 nan 8.180 nan 0.000 0.529 332 Q N 1.632 121.573 119.800 0.235 0.000 2.333 332 Q HA 0.236 4.581 4.340 0.010 0.000 0.299 332 Q C 0.437 176.519 176.000 0.137 0.000 1.067 332 Q CA 0.196 56.080 55.803 0.134 0.000 0.943 332 Q CB 0.819 29.618 28.738 0.102 0.000 1.233 332 Q HN 0.475 nan 8.270 nan 0.000 0.401 333 A N 3.274 126.149 122.820 0.091 0.000 2.583 333 A HA 0.245 4.571 4.320 0.010 0.000 0.249 333 A C 1.273 178.905 177.584 0.080 0.000 1.035 333 A CA 0.886 52.971 52.037 0.080 0.000 0.777 333 A CB -0.999 18.027 19.000 0.043 0.000 0.942 333 A HN 1.435 nan 8.150 nan 0.000 0.516 334 G N 1.785 110.645 108.800 0.099 0.000 2.184 334 G HA2 -0.279 3.687 3.960 0.010 0.000 0.264 334 G HA3 -0.279 3.687 3.960 0.010 0.000 0.264 334 G C 0.890 175.829 174.900 0.064 0.000 0.975 334 G CA 1.335 46.490 45.100 0.092 0.000 0.642 334 G HN 2.204 nan 8.290 nan 0.000 0.536 335 T N -1.295 113.285 114.554 0.043 0.000 3.145 335 T HA 0.413 4.769 4.350 0.010 0.000 0.255 335 T C 0.880 175.420 174.700 -0.267 0.000 1.039 335 T CA 0.877 62.957 62.100 -0.035 0.000 0.928 335 T CB 0.201 69.089 68.868 0.034 0.000 1.029 335 T HN 0.371 nan 8.240 nan 0.000 0.554 336 T N 6.042 120.362 114.554 -0.390 0.000 2.822 336 T HA 0.136 4.492 4.350 0.010 0.000 0.288 336 T C -1.987 172.025 174.700 -1.147 0.000 0.991 336 T CA -0.511 60.935 62.100 -1.090 0.000 1.176 336 T CB 0.654 68.754 68.868 -1.281 0.000 0.951 336 T HN 0.275 nan 8.240 nan 0.000 0.526 337 P HA 0.099 nan 4.420 nan 0.000 0.220 337 P C 0.308 177.438 177.300 -0.283 0.000 1.806 337 P CA -0.383 62.386 63.100 -0.553 0.000 0.976 337 P CB -0.315 31.143 31.700 -0.404 0.000 1.952 338 W N 2.294 123.523 121.300 -0.118 0.000 2.305 338 W HA -0.287 4.378 4.660 0.009 0.000 0.308 338 W C 2.104 178.687 176.519 0.106 0.000 1.226 338 W CA 1.608 58.940 57.345 -0.021 0.000 1.253 338 W CB -1.517 27.914 29.460 -0.049 0.000 1.146 338 W HN 0.311 nan 8.180 nan 0.000 0.507 339 N N 1.476 120.343 118.700 0.279 0.000 2.453 339 N HA -0.168 4.577 4.740 0.010 0.000 0.183 339 N C 1.431 177.021 175.510 0.133 0.000 1.041 339 N CA 1.798 54.960 53.050 0.187 0.000 0.900 339 N CB -0.981 37.562 38.487 0.093 0.000 0.961 339 N HN 0.425 nan 8.380 nan 0.000 0.443 340 I N -3.994 116.634 120.570 0.096 0.000 3.059 340 I HA 0.230 4.406 4.170 0.010 0.000 0.270 340 I C -0.411 175.690 176.117 -0.027 0.000 1.238 340 I CA -0.175 61.118 61.300 -0.011 0.000 1.478 340 I CB -0.243 37.688 38.000 -0.113 0.000 1.097 340 I HN -0.164 nan 8.210 nan 0.000 0.455 341 F N 4.188 124.237 119.950 0.164 0.000 2.396 341 F HA 0.486 5.019 4.527 0.010 0.000 0.343 341 F C -1.893 174.064 175.800 0.262 0.000 1.104 341 F CA -2.513 55.641 58.000 0.257 0.000 1.161 341 F CB 0.440 39.606 39.000 0.276 0.000 1.146 341 F HN -0.105 nan 8.300 nan 0.000 0.522 342 P HA 0.194 nan 4.420 nan 0.000 0.276 342 P C -0.817 176.723 177.300 0.399 0.000 1.244 342 P CA -0.275 63.026 63.100 0.336 0.000 0.801 342 P CB 1.775 33.618 31.700 0.238 0.000 1.006 343 V N 0.131 120.205 119.914 0.266 0.000 2.785 343 V HA 0.493 4.619 4.120 0.010 0.000 0.300 343 V C 0.127 176.339 176.094 0.197 0.000 1.062 343 V CA -0.591 61.860 62.300 0.251 0.000 1.029 343 V CB 0.424 32.339 31.823 0.154 0.000 1.024 343 V HN 0.316 nan 8.190 nan 0.000 0.477 344 I N 2.732 123.411 120.570 0.182 0.000 2.436 344 I HA 0.452 4.628 4.170 0.010 0.000 0.289 344 I C -0.106 176.023 176.117 0.020 0.000 1.010 344 I CA -0.169 61.175 61.300 0.073 0.000 1.098 344 I CB 1.975 39.993 38.000 0.031 0.000 1.266 344 I HN 0.697 nan 8.210 nan 0.000 0.434 345 S N 7.174 122.852 115.700 -0.036 0.000 2.449 345 S HA 0.627 5.103 4.470 0.010 0.000 0.310 345 S C -0.422 174.080 174.600 -0.163 0.000 1.096 345 S CA -0.614 57.510 58.200 -0.128 0.000 1.095 345 S CB 1.263 64.369 63.200 -0.158 0.000 1.007 345 S HN 0.357 nan 8.310 nan 0.000 0.474 346 L N 3.768 124.825 121.223 -0.276 0.000 2.298 346 L HA 0.478 4.823 4.340 0.010 0.000 0.284 346 L C -1.271 175.347 176.870 -0.420 0.000 1.013 346 L CA -0.804 53.861 54.840 -0.292 0.000 0.824 346 L CB 0.640 42.512 42.059 -0.313 0.000 1.221 346 L HN 0.607 nan 8.230 nan 0.000 0.418 347 Y N 4.038 124.083 120.300 -0.425 0.000 2.336 347 Y HA 0.465 5.021 4.550 0.009 0.000 0.335 347 Y C 0.119 175.726 175.900 -0.488 0.000 1.046 347 Y CA -0.328 57.493 58.100 -0.465 0.000 1.198 347 Y CB 0.932 39.172 38.460 -0.367 0.000 1.182 347 Y HN 0.363 nan 8.280 nan 0.000 0.502 348 L N 4.380 125.223 121.223 -0.634 0.000 2.334 348 L HA 0.461 4.807 4.340 0.010 0.000 0.276 348 L C 0.093 176.728 176.870 -0.392 0.000 1.014 348 L CA -1.054 53.433 54.840 -0.587 0.000 0.815 348 L CB 1.734 43.263 42.059 -0.884 0.000 1.268 348 L HN 0.626 nan 8.230 nan 0.000 0.428 349 M N 1.837 121.367 119.600 -0.115 0.000 2.261 349 M HA 0.116 4.602 4.480 0.010 0.000 0.350 349 M C 0.513 176.904 176.300 0.152 0.000 1.343 349 M CA 0.500 55.819 55.300 0.032 0.000 1.003 349 M CB 0.503 33.145 32.600 0.070 0.000 1.848 349 M HN 0.741 nan 8.290 nan 0.000 0.456 350 G N 3.459 112.401 108.800 0.237 0.000 2.537 350 G HA2 0.255 4.221 3.960 0.010 0.000 0.297 350 G HA3 0.255 4.221 3.960 0.010 0.000 0.297 350 G C -0.073 174.997 174.900 0.283 0.000 1.310 350 G CA -0.464 44.878 45.100 0.403 0.000 1.027 350 G HN 0.889 nan 8.290 nan 0.000 0.505 351 E N -1.536 118.826 120.200 0.271 0.000 2.442 351 E HA 0.062 4.418 4.350 0.010 0.000 0.195 351 E C 0.214 176.892 176.600 0.129 0.000 1.030 351 E CA 0.032 56.533 56.400 0.169 0.000 0.869 351 E CB 0.543 30.315 29.700 0.120 0.000 0.857 351 E HN 0.064 nan 8.360 nan 0.000 0.505 352 V N 2.080 122.085 119.914 0.151 0.000 2.427 352 V HA 0.074 4.200 4.120 0.010 0.000 0.286 352 V C 0.378 176.539 176.094 0.111 0.000 1.034 352 V CA -0.612 61.758 62.300 0.116 0.000 0.893 352 V CB 1.596 33.492 31.823 0.122 0.000 0.982 352 V HN 0.058 nan 8.190 nan 0.000 0.452 353 T N 5.795 120.398 114.554 0.082 0.000 2.891 353 T HA -0.029 4.327 4.350 0.010 0.000 0.296 353 T C 0.977 175.723 174.700 0.076 0.000 1.025 353 T CA 0.629 62.771 62.100 0.071 0.000 1.149 353 T CB -0.335 68.565 68.868 0.053 0.000 1.007 353 T HN 0.878 nan 8.240 nan 0.000 0.528 354 N N 0.723 119.467 118.700 0.074 0.000 2.753 354 N HA -0.173 4.573 4.740 0.010 0.000 0.251 354 N C -0.109 175.458 175.510 0.095 0.000 1.097 354 N CA 1.000 54.093 53.050 0.072 0.000 0.786 354 N CB -0.787 37.735 38.487 0.057 0.000 1.137 354 N HN 0.857 nan 8.380 nan 0.000 0.566 355 Q N 0.659 120.533 119.800 0.122 0.000 2.340 355 Q HA 0.569 4.915 4.340 0.010 0.000 0.268 355 Q C -0.573 175.547 176.000 0.199 0.000 1.031 355 Q CA -0.473 55.428 55.803 0.163 0.000 0.804 355 Q CB 1.504 30.350 28.738 0.180 0.000 1.286 355 Q HN 0.296 nan 8.270 nan 0.000 0.448 356 S N 2.478 118.312 115.700 0.222 0.000 2.709 356 S HA 0.873 5.349 4.470 0.010 0.000 0.302 356 S C -0.790 173.966 174.600 0.259 0.000 1.127 356 S CA -0.716 57.607 58.200 0.204 0.000 0.905 356 S CB 1.157 64.442 63.200 0.142 0.000 1.151 356 S HN 0.593 nan 8.310 nan 0.000 0.510 357 F N -1.355 118.607 119.950 0.019 0.000 2.664 357 F HA 0.882 5.415 4.527 0.009 0.000 0.317 357 F C -0.691 174.914 175.800 -0.326 0.000 1.108 357 F CA -1.321 56.536 58.000 -0.238 0.000 0.957 357 F CB 1.381 40.012 39.000 -0.616 0.000 1.365 357 F HN 0.937 nan 8.300 nan 0.000 0.475 358 R N 2.013 122.282 120.500 -0.385 0.000 2.750 358 R HA 0.842 5.188 4.340 0.010 0.000 0.281 358 R C -1.481 174.552 176.300 -0.445 0.000 0.972 358 R CA -0.962 54.676 56.100 -0.770 0.000 0.912 358 R CB 2.485 31.955 30.300 -1.383 0.000 1.187 358 R HN 0.987 nan 8.270 nan 0.000 0.464 359 I N -0.761 119.490 120.570 -0.531 0.000 2.433 359 I HA 0.529 4.705 4.170 0.010 0.000 0.292 359 I C -1.090 174.884 176.117 -0.237 0.000 1.001 359 I CA -0.717 60.308 61.300 -0.459 0.000 1.119 359 I CB 2.515 39.930 38.000 -0.976 0.000 1.289 359 I HN 0.519 nan 8.210 nan 0.000 0.438 360 T N 7.556 122.121 114.554 0.020 0.000 2.812 360 T HA 0.616 4.972 4.350 0.010 0.000 0.282 360 T C -0.111 174.717 174.700 0.215 0.000 0.990 360 T CA -0.449 61.692 62.100 0.069 0.000 0.960 360 T CB 1.420 70.298 68.868 0.017 0.000 0.948 360 T HN 0.649 nan 8.240 nan 0.000 0.438 361 I N 0.910 121.597 120.570 0.195 0.000 2.750 361 I HA 0.722 4.898 4.170 0.010 0.000 0.308 361 I C -0.959 175.261 176.117 0.173 0.000 1.016 361 I CA -1.343 60.062 61.300 0.175 0.000 1.098 361 I CB 1.340 39.477 38.000 0.228 0.000 1.279 361 I HN 0.416 nan 8.210 nan 0.000 0.454 362 L N 3.500 124.770 121.223 0.078 0.000 2.365 362 L HA 0.515 4.860 4.340 0.010 0.000 0.267 362 L C -1.481 175.259 176.870 -0.215 0.000 1.033 362 L CA -1.721 53.130 54.840 0.019 0.000 0.802 362 L CB 1.473 43.501 42.059 -0.052 0.000 1.267 362 L HN 0.470 nan 8.230 nan 0.000 0.457 363 P HA -0.151 nan 4.420 nan 0.000 0.225 363 P C 0.681 177.667 177.300 -0.524 0.000 1.148 363 P CA 1.033 63.533 63.100 -1.001 0.000 0.779 363 P CB 0.345 31.765 31.700 -0.466 0.000 0.780 364 Q N -0.298 119.207 119.800 -0.491 0.000 2.364 364 Q HA -0.135 4.211 4.340 0.010 0.000 0.209 364 Q C 2.067 177.922 176.000 -0.241 0.000 0.977 364 Q CA 1.447 56.907 55.803 -0.571 0.000 0.885 364 Q CB -0.556 27.732 28.738 -0.750 0.000 0.941 364 Q HN 0.341 nan 8.270 nan 0.000 0.464 365 Q N -1.657 118.031 119.800 -0.188 0.000 2.200 365 Q HA 0.002 4.348 4.340 0.010 0.000 0.197 365 Q C 1.330 177.344 176.000 0.024 0.000 0.953 365 Q CA 0.952 56.726 55.803 -0.049 0.000 0.851 365 Q CB -0.198 28.543 28.738 0.004 0.000 0.938 365 Q HN 0.687 nan 8.270 nan 0.000 0.488 366 Y N -1.073 119.244 120.300 0.027 0.000 2.529 366 Y HA 0.373 4.928 4.550 0.009 0.000 0.290 366 Y C -0.163 175.738 175.900 0.002 0.000 1.177 366 Y CA -0.250 57.846 58.100 -0.007 0.000 1.305 366 Y CB -0.184 38.264 38.460 -0.020 0.000 1.047 366 Y HN -0.160 nan 8.280 nan 0.000 0.522 367 L N 3.024 124.241 121.223 -0.010 0.000 2.276 367 L HA 0.443 4.788 4.340 0.010 0.000 0.286 367 L C 0.027 177.048 176.870 0.252 0.000 1.024 367 L CA -0.688 54.216 54.840 0.107 0.000 0.826 367 L CB 1.403 43.379 42.059 -0.140 0.000 1.211 367 L HN 0.088 nan 8.230 nan 0.000 0.422 368 R N 5.048 125.713 120.500 0.276 0.000 2.221 368 R HA 0.371 4.717 4.340 0.010 0.000 0.327 368 R C -2.475 174.001 176.300 0.293 0.000 1.033 368 R CA -1.554 54.693 56.100 0.243 0.000 0.887 368 R CB 1.145 31.528 30.300 0.138 0.000 1.057 368 R HN 0.230 nan 8.270 nan 0.000 0.455 369 P HA -0.065 nan 4.420 nan 0.000 0.267 369 P C -1.258 176.036 177.300 -0.011 0.000 1.205 369 P CA 0.020 63.138 63.100 0.030 0.000 0.765 369 P CB 0.888 32.623 31.700 0.059 0.000 0.828 370 V N 0.321 120.187 119.914 -0.081 0.000 2.888 370 V HA 0.575 4.700 4.120 0.010 0.000 0.309 370 V C -0.492 175.568 176.094 -0.056 0.000 1.114 370 V CA -1.373 60.906 62.300 -0.034 0.000 0.940 370 V CB 2.156 33.982 31.823 0.004 0.000 1.021 370 V HN 0.208 nan 8.190 nan 0.000 0.426 371 E N 2.350 122.533 120.200 -0.028 0.000 2.324 371 E HA 0.221 4.576 4.350 0.010 0.000 0.271 371 E C -0.204 176.381 176.600 -0.026 0.000 1.028 371 E CA 0.216 56.602 56.400 -0.024 0.000 0.890 371 E CB 0.847 30.541 29.700 -0.010 0.000 1.004 371 E HN 0.930 nan 8.360 nan 0.000 0.431 372 D N 2.885 123.267 120.400 -0.031 0.000 2.533 372 D HA -0.091 4.555 4.640 0.010 0.000 0.236 372 D C 0.700 176.989 176.300 -0.018 0.000 1.137 372 D CA 0.106 54.090 54.000 -0.027 0.000 0.867 372 D CB 0.900 41.682 40.800 -0.029 0.000 1.170 372 D HN 0.305 nan 8.370 nan 0.000 0.474 373 V N 3.272 123.177 119.914 -0.015 0.000 3.099 373 V HA -0.174 3.952 4.120 0.010 0.000 0.269 373 V C 1.726 177.814 176.094 -0.011 0.000 1.150 373 V CA 2.017 64.311 62.300 -0.011 0.000 1.165 373 V CB -1.028 30.791 31.823 -0.007 0.000 0.756 373 V HN 0.699 nan 8.190 nan 0.000 0.527 374 A N -0.763 122.049 122.820 -0.014 0.000 2.469 374 A HA 0.303 4.629 4.320 0.010 0.000 0.245 374 A C 1.521 179.098 177.584 -0.012 0.000 1.221 374 A CA 0.913 52.942 52.037 -0.012 0.000 0.946 374 A CB -0.058 18.933 19.000 -0.014 0.000 1.049 374 A HN 0.876 nan 8.150 nan 0.000 0.529 375 T N -1.783 112.763 114.554 -0.012 0.000 6.500 375 T HA -0.306 4.049 4.350 0.010 0.000 0.302 375 T C 0.891 175.585 174.700 -0.010 0.000 1.706 375 T CA 1.334 63.427 62.100 -0.011 0.000 2.745 375 T CB -3.012 65.850 68.868 -0.009 0.000 2.168 375 T HN 1.822 nan 8.240 nan 0.000 1.110 376 S N 0.970 116.664 115.700 -0.011 0.000 2.775 376 S HA 0.096 4.571 4.470 0.010 0.000 0.250 376 S C 1.076 175.672 174.600 -0.007 0.000 1.391 376 S CA 0.292 58.486 58.200 -0.009 0.000 0.972 376 S CB 0.200 63.395 63.200 -0.010 0.000 0.963 376 S HN 0.679 nan 8.310 nan 0.000 0.570 377 Q N 0.165 119.964 119.800 -0.002 0.000 2.280 377 Q HA 0.196 4.542 4.340 0.010 0.000 0.201 377 Q C -0.718 175.290 176.000 0.014 0.000 0.890 377 Q CA -0.201 55.603 55.803 0.002 0.000 0.947 377 Q CB 0.025 28.764 28.738 0.001 0.000 1.081 377 Q HN 0.569 nan 8.270 nan 0.000 0.502 378 D N 1.532 121.941 120.400 0.014 0.000 2.362 378 D HA 0.058 4.704 4.640 0.010 0.000 0.242 378 D C -0.433 175.885 176.300 0.029 0.000 1.132 378 D CA 0.266 54.287 54.000 0.035 0.000 0.907 378 D CB 0.729 41.541 40.800 0.019 0.000 1.195 378 D HN -0.061 nan 8.370 nan 0.000 0.429 379 D N 0.747 121.197 120.400 0.082 0.000 2.313 379 D HA 0.238 4.884 4.640 0.010 0.000 0.239 379 D C -0.372 175.908 176.300 -0.034 0.000 1.142 379 D CA -0.146 53.873 54.000 0.031 0.000 0.847 379 D CB 0.621 41.533 40.800 0.186 0.000 1.082 379 D HN 0.169 nan 8.370 nan 0.000 0.480 380 c N 2.700 121.110 118.600 -0.316 0.000 2.614 380 c HA 0.691 5.267 4.570 0.010 0.000 0.320 380 c C -0.674 173.086 174.090 -0.550 0.000 1.200 380 c CA -0.757 55.422 56.329 -0.250 0.000 1.700 380 c CB 0.290 42.730 42.510 -0.115 0.000 2.275 380 c HN 0.550 nan 8.230 nan 0.000 0.492 381 Y N -0.226 120.157 120.300 0.138 0.000 2.597 381 Y HA 0.549 5.104 4.550 0.009 0.000 0.340 381 Y C -0.124 175.900 175.900 0.208 0.000 1.097 381 Y CA -1.013 57.193 58.100 0.176 0.000 1.037 381 Y CB 1.252 39.844 38.460 0.219 0.000 1.305 381 Y HN 0.455 nan 8.280 nan 0.000 0.463 382 K N 1.024 121.630 120.400 0.344 0.000 2.203 382 K HA 0.414 4.740 4.320 0.010 0.000 0.251 382 K C -1.462 175.266 176.600 0.213 0.000 0.944 382 K CA -0.948 55.490 56.287 0.252 0.000 0.829 382 K CB 1.892 34.473 32.500 0.136 0.000 1.125 382 K HN 0.516 nan 8.250 nan 0.000 0.430 383 F N 1.995 121.789 119.950 -0.261 0.000 2.502 383 F HA 0.152 4.685 4.527 0.010 0.000 0.371 383 F C 0.454 176.206 175.800 -0.080 0.000 1.083 383 F CA -0.541 57.239 58.000 -0.367 0.000 1.174 383 F CB 0.433 38.807 39.000 -1.043 0.000 1.096 383 F HN 0.626 nan 8.300 nan 0.000 0.545 384 A N 8.040 130.707 122.820 -0.255 0.000 2.640 384 A HA 0.402 4.728 4.320 0.010 0.000 0.282 384 A C 0.049 177.439 177.584 -0.323 0.000 1.357 384 A CA -0.217 51.703 52.037 -0.196 0.000 0.946 384 A CB -1.141 17.846 19.000 -0.022 0.000 1.065 384 A HN 0.629 nan 8.150 nan 0.000 0.541 385 I N 1.047 121.204 120.570 -0.688 0.000 2.436 385 I HA 0.405 4.581 4.170 0.010 0.000 0.289 385 I C -0.084 175.972 176.117 -0.101 0.000 1.010 385 I CA -0.387 60.654 61.300 -0.432 0.000 1.098 385 I CB 2.320 39.955 38.000 -0.608 0.000 1.266 385 I HN 0.302 nan 8.210 nan 0.000 0.434 386 S N 4.310 119.979 115.700 -0.051 0.000 2.618 386 S HA 0.540 5.016 4.470 0.010 0.000 0.277 386 S C -0.932 173.331 174.600 -0.562 0.000 1.138 386 S CA -1.015 57.013 58.200 -0.287 0.000 0.844 386 S CB 1.861 64.943 63.200 -0.198 0.000 1.127 386 S HN 0.637 nan 8.310 nan 0.000 0.474 387 Q N 0.469 119.648 119.800 -1.034 0.000 2.306 387 Q HA 0.702 5.048 4.340 0.010 0.000 0.241 387 Q C -0.400 175.433 176.000 -0.278 0.000 0.948 387 Q CA -0.592 54.816 55.803 -0.659 0.000 0.886 387 Q CB 1.034 29.400 28.738 -0.620 0.000 1.227 387 Q HN 0.588 nan 8.270 nan 0.000 0.457 388 S N -0.027 115.585 115.700 -0.147 0.000 2.548 388 S HA 0.395 4.871 4.470 0.010 0.000 0.286 388 S C -0.172 174.381 174.600 -0.077 0.000 1.098 388 S CA -0.239 57.900 58.200 -0.102 0.000 0.930 388 S CB 1.678 64.826 63.200 -0.087 0.000 1.070 388 S HN 0.746 nan 8.310 nan 0.000 0.480 389 S N 0.925 116.574 115.700 -0.085 0.000 2.559 389 S HA 0.126 4.602 4.470 0.010 0.000 0.226 389 S C 0.795 175.308 174.600 -0.146 0.000 1.000 389 S CA 0.415 58.565 58.200 -0.084 0.000 0.948 389 S CB -0.078 63.091 63.200 -0.051 0.000 0.870 389 S HN 0.861 nan 8.310 nan 0.000 0.497 390 T N -1.687 112.775 114.554 -0.153 0.000 3.252 390 T HA 0.619 4.975 4.350 0.010 0.000 0.286 390 T C 0.871 175.442 174.700 -0.215 0.000 1.013 390 T CA 0.100 62.089 62.100 -0.185 0.000 0.914 390 T CB 0.032 68.808 68.868 -0.153 0.000 1.131 390 T HN 1.260 nan 8.240 nan 0.000 0.529 391 G N 1.051 109.726 108.800 -0.209 0.000 2.631 391 G HA2 -0.029 3.937 3.960 0.010 0.000 0.504 391 G HA3 -0.029 3.937 3.960 0.010 0.000 0.504 391 G C -0.485 174.361 174.900 -0.091 0.000 1.306 391 G CA -0.666 44.338 45.100 -0.160 0.000 0.897 391 G HN 0.457 nan 8.290 nan 0.000 0.520 392 T N 0.169 114.697 114.554 -0.044 0.000 2.884 392 T HA 0.486 4.841 4.350 0.010 0.000 0.298 392 T C 0.347 175.021 174.700 -0.043 0.000 0.998 392 T CA 0.202 62.291 62.100 -0.018 0.000 1.124 392 T CB 1.237 70.114 68.868 0.015 0.000 0.931 392 T HN 1.157 nan 8.240 nan 0.000 0.531 393 V N 5.280 125.174 119.914 -0.032 0.000 2.409 393 V HA 0.320 4.445 4.120 0.010 0.000 0.290 393 V C -0.022 176.081 176.094 0.014 0.000 1.017 393 V CA -0.731 61.554 62.300 -0.026 0.000 0.841 393 V CB 1.436 33.232 31.823 -0.045 0.000 1.003 393 V HN 0.899 nan 8.190 nan 0.000 0.426 394 M N 4.561 124.189 119.600 0.047 0.000 2.497 394 M HA 0.389 4.874 4.480 0.010 0.000 0.336 394 M C 0.961 177.324 176.300 0.104 0.000 1.378 394 M CA 0.137 55.486 55.300 0.080 0.000 1.375 394 M CB 0.570 33.236 32.600 0.109 0.000 1.337 394 M HN 0.789 nan 8.290 nan 0.000 0.461 395 G N 1.138 109.989 108.800 0.085 0.000 2.510 395 G HA2 0.482 4.447 3.960 0.010 0.000 0.280 395 G HA3 0.482 4.447 3.960 0.010 0.000 0.280 395 G C 0.869 175.840 174.900 0.118 0.000 1.386 395 G CA -0.068 45.087 45.100 0.092 0.000 1.047 395 G HN 0.736 nan 8.290 nan 0.000 0.527 396 A N -1.109 121.786 122.820 0.124 0.000 1.978 396 A HA -0.054 4.271 4.320 0.010 0.000 0.220 396 A C 2.544 180.211 177.584 0.138 0.000 1.170 396 A CA 2.908 55.035 52.037 0.150 0.000 0.636 396 A CB -0.903 18.231 19.000 0.224 0.000 0.810 396 A HN 1.335 nan 8.150 nan 0.000 0.448 397 V N -2.470 117.516 119.914 0.120 0.000 2.626 397 V HA -0.129 3.997 4.120 0.010 0.000 0.252 397 V C 2.003 178.164 176.094 0.112 0.000 1.067 397 V CA 1.509 63.873 62.300 0.107 0.000 1.081 397 V CB -0.782 31.097 31.823 0.093 0.000 0.686 397 V HN 0.409 nan 8.190 nan 0.000 0.468 398 I N -0.058 120.598 120.570 0.142 0.000 2.400 398 I HA -0.014 4.161 4.170 0.010 0.000 0.248 398 I C 2.627 178.912 176.117 0.280 0.000 1.109 398 I CA 1.585 63.011 61.300 0.211 0.000 1.425 398 I CB -0.920 37.205 38.000 0.207 0.000 1.094 398 I HN 0.320 nan 8.210 nan 0.000 0.425 399 M N 0.276 120.011 119.600 0.225 0.000 2.279 399 M HA -0.173 4.312 4.480 0.010 0.000 0.264 399 M C 1.833 178.197 176.300 0.106 0.000 1.062 399 M CA 1.394 56.826 55.300 0.221 0.000 1.099 399 M CB -0.500 32.187 32.600 0.144 0.000 1.394 399 M HN 0.213 nan 8.290 nan 0.000 0.426 400 E N 0.136 120.357 120.200 0.036 0.000 2.333 400 E HA -0.114 4.241 4.350 0.010 0.000 0.198 400 E C 1.996 178.528 176.600 -0.112 0.000 1.007 400 E CA 0.879 57.258 56.400 -0.035 0.000 0.845 400 E CB -0.199 29.501 29.700 -0.000 0.000 0.766 400 E HN 0.637 nan 8.360 nan 0.000 0.507 401 G N -0.151 108.478 108.800 -0.285 0.000 2.777 401 G HA2 0.072 4.038 3.960 0.010 0.000 0.211 401 G HA3 0.072 4.038 3.960 0.010 0.000 0.211 401 G C 0.167 174.410 174.900 -1.095 0.000 1.149 401 G CA -0.057 44.594 45.100 -0.748 0.000 0.785 401 G HN -0.003 nan 8.290 nan 0.000 0.536 402 F N -2.211 117.782 119.950 0.070 0.000 2.603 402 F HA 0.481 5.013 4.527 0.009 0.000 0.317 402 F C -0.913 174.951 175.800 0.107 0.000 1.066 402 F CA -1.742 56.314 58.000 0.093 0.000 0.941 402 F CB 1.503 40.602 39.000 0.165 0.000 1.291 402 F HN -0.102 nan 8.300 nan 0.000 0.472 403 Y N 2.284 122.660 120.300 0.127 0.000 2.350 403 Y HA 0.634 5.190 4.550 0.009 0.000 0.340 403 Y C -0.979 174.816 175.900 -0.176 0.000 1.006 403 Y CA -1.443 56.643 58.100 -0.022 0.000 1.166 403 Y CB 0.722 39.171 38.460 -0.018 0.000 1.168 403 Y HN 0.295 nan 8.280 nan 0.000 0.502 404 V N 7.453 127.091 119.914 -0.460 0.000 2.384 404 V HA 0.358 4.484 4.120 0.010 0.000 0.287 404 V C -0.629 174.898 176.094 -0.945 0.000 1.020 404 V CA -1.042 60.767 62.300 -0.817 0.000 0.850 404 V CB 1.363 32.763 31.823 -0.704 0.000 0.987 404 V HN 0.549 nan 8.190 nan 0.000 0.436 405 V N 5.614 124.894 119.914 -1.058 0.000 2.350 405 V HA 0.413 4.539 4.120 0.010 0.000 0.276 405 V C -0.416 175.165 176.094 -0.856 0.000 1.028 405 V CA -0.262 61.548 62.300 -0.816 0.000 0.860 405 V CB 0.922 32.383 31.823 -0.603 0.000 0.990 405 V HN 0.707 nan 8.190 nan 0.000 0.453 406 F N 3.012 122.444 119.950 -0.864 0.000 2.351 406 F HA 0.301 4.834 4.527 0.011 0.000 0.362 406 F C 0.701 176.118 175.800 -0.638 0.000 1.131 406 F CA -0.458 56.967 58.000 -0.959 0.000 1.187 406 F CB 0.609 38.507 39.000 -1.836 0.000 1.434 406 F HN 0.424 nan 8.300 nan 0.000 0.553 407 D N 3.379 123.646 120.400 -0.222 0.000 2.522 407 D HA 0.132 4.778 4.640 0.010 0.000 0.218 407 D C 1.382 177.689 176.300 0.012 0.000 1.149 407 D CA -0.001 53.941 54.000 -0.096 0.000 0.981 407 D CB 0.301 41.052 40.800 -0.082 0.000 1.041 407 D HN 0.450 nan 8.370 nan 0.000 0.518 408 R N 1.694 122.231 120.500 0.062 0.000 2.091 408 R HA -0.135 4.211 4.340 0.010 0.000 0.238 408 R C 1.996 178.396 176.300 0.168 0.000 1.136 408 R CA 1.529 57.754 56.100 0.209 0.000 0.959 408 R CB -0.062 30.375 30.300 0.227 0.000 0.856 408 R HN 0.376 nan 8.270 nan 0.000 0.437 409 A N 1.036 123.921 122.820 0.109 0.000 1.972 409 A HA -0.127 4.199 4.320 0.010 0.000 0.219 409 A C 1.755 179.363 177.584 0.039 0.000 1.169 409 A CA 1.171 53.255 52.037 0.079 0.000 0.635 409 A CB -0.129 18.908 19.000 0.061 0.000 0.810 409 A HN 0.228 nan 8.150 nan 0.000 0.446 410 R N -1.528 118.976 120.500 0.008 0.000 2.432 410 R HA 0.194 4.539 4.340 0.010 0.000 0.260 410 R C 0.040 176.339 176.300 -0.002 0.000 0.935 410 R CA 0.237 56.319 56.100 -0.030 0.000 1.080 410 R CB 0.122 30.354 30.300 -0.113 0.000 1.155 410 R HN 0.468 nan 8.270 nan 0.000 0.531 411 K N 2.160 122.593 120.400 0.054 0.000 3.278 411 K HA -0.234 4.092 4.320 0.010 0.000 0.270 411 K C -1.134 175.522 176.600 0.093 0.000 0.955 411 K CA 0.813 57.157 56.287 0.096 0.000 0.723 411 K CB -0.683 31.855 32.500 0.064 0.000 1.382 411 K HN 0.445 nan 8.250 nan 0.000 0.461 412 R N 0.161 120.710 120.500 0.081 0.000 2.707 412 R HA 0.620 4.966 4.340 0.010 0.000 0.272 412 R C -0.863 175.490 176.300 0.088 0.000 1.011 412 R CA -1.160 55.004 56.100 0.106 0.000 0.893 412 R CB 1.145 31.481 30.300 0.060 0.000 1.233 412 R HN 0.087 nan 8.270 nan 0.000 0.464 413 I N 1.370 121.994 120.570 0.090 0.000 2.406 413 I HA 0.450 4.626 4.170 0.010 0.000 0.290 413 I C 0.111 176.112 176.117 -0.194 0.000 0.999 413 I CA -0.920 60.256 61.300 -0.206 0.000 1.124 413 I CB 2.234 40.037 38.000 -0.329 0.000 1.289 413 I HN 0.880 nan 8.210 nan 0.000 0.441 414 G N 5.343 113.804 108.800 -0.566 0.000 2.389 414 G HA2 0.720 4.685 3.960 0.010 0.000 0.328 414 G HA3 0.720 4.685 3.960 0.010 0.000 0.328 414 G C -1.289 173.055 174.900 -0.926 0.000 1.133 414 G CA -0.225 44.295 45.100 -0.966 0.000 0.891 414 G HN 0.331 nan 8.290 nan 0.000 0.485 415 F N 0.385 119.976 119.950 -0.599 0.000 2.540 415 F HA 0.743 5.276 4.527 0.010 0.000 0.317 415 F C 0.380 176.003 175.800 -0.296 0.000 1.104 415 F CA -0.664 57.102 58.000 -0.390 0.000 0.913 415 F CB 2.736 41.543 39.000 -0.321 0.000 1.170 415 F HN 0.713 nan 8.300 nan 0.000 0.450 416 A N 1.491 124.343 122.820 0.052 0.000 2.572 416 A HA 0.729 5.055 4.320 0.010 0.000 0.295 416 A C -1.361 176.446 177.584 0.370 0.000 1.072 416 A CA -0.856 51.263 52.037 0.138 0.000 0.691 416 A CB 1.133 20.055 19.000 -0.131 0.000 1.291 416 A HN 0.475 nan 8.150 nan 0.000 0.404 417 V N 1.793 121.911 119.914 0.340 0.000 2.557 417 V HA 0.170 4.296 4.120 0.010 0.000 0.301 417 V C 1.239 177.451 176.094 0.197 0.000 1.026 417 V CA 0.577 62.998 62.300 0.202 0.000 1.137 417 V CB 1.042 32.912 31.823 0.079 0.000 0.917 417 V HN 0.931 nan 8.190 nan 0.000 0.484 418 S N 4.186 119.937 115.700 0.086 0.000 2.549 418 S HA 0.366 4.842 4.470 0.010 0.000 0.279 418 S C 1.294 176.016 174.600 0.203 0.000 1.321 418 S CA -0.169 58.123 58.200 0.153 0.000 1.054 418 S CB 1.202 64.450 63.200 0.081 0.000 0.899 418 S HN 1.005 nan 8.310 nan 0.000 0.497 419 A N 3.307 126.194 122.820 0.112 0.000 2.172 419 A HA -0.022 4.303 4.320 0.010 0.000 0.216 419 A C 1.755 179.361 177.584 0.036 0.000 1.154 419 A CA 1.172 53.247 52.037 0.063 0.000 0.701 419 A CB -1.076 17.919 19.000 -0.008 0.000 0.789 419 A HN 1.230 nan 8.150 nan 0.000 0.465 420 c N -0.912 117.711 118.600 0.038 0.000 2.994 420 c HA 0.388 4.963 4.570 0.010 0.000 0.284 420 c C 0.736 174.817 174.090 -0.015 0.000 1.404 420 c CA -0.431 55.891 56.329 -0.012 0.000 1.775 420 c CB -1.896 40.597 42.510 -0.029 0.000 2.458 420 c HN 0.654 nan 8.230 nan 0.000 0.593 421 H N 0.396 119.438 119.070 -0.047 0.000 2.707 421 H HA 0.530 5.091 4.556 0.009 0.000 0.359 421 H C -0.665 174.643 175.328 -0.032 0.000 1.113 421 H CA -0.193 55.805 56.048 -0.084 0.000 1.422 421 H CB 0.825 30.490 29.762 -0.162 0.000 1.443 421 H HN 0.160 nan 8.280 nan 0.000 0.591 422 V N 5.722 125.549 119.914 -0.146 0.000 2.530 422 V HA 0.184 4.309 4.120 0.010 0.000 0.282 422 V C 0.684 176.618 176.094 -0.266 0.000 1.048 422 V CA -0.056 62.082 62.300 -0.271 0.000 0.997 422 V CB 0.418 32.108 31.823 -0.223 0.000 0.987 422 V HN 1.057 nan 8.190 nan 0.000 0.477 423 H N 2.532 121.375 119.070 -0.379 0.000 3.110 423 H HA 0.689 5.251 4.556 0.009 0.000 0.277 423 H C -1.475 173.651 175.328 -0.337 0.000 1.571 423 H CA -0.800 55.051 56.048 -0.328 0.000 1.206 423 H CB 1.680 31.313 29.762 -0.214 0.000 1.852 423 H HN 0.637 nan 8.280 nan 0.000 0.629 424 D N -1.593 118.744 120.400 -0.104 0.000 2.687 424 D HA 0.111 4.757 4.640 0.010 0.000 0.264 424 D C 0.805 177.099 176.300 -0.011 0.000 1.091 424 D CA -0.456 53.459 54.000 -0.141 0.000 1.123 424 D CB 0.983 41.716 40.800 -0.110 0.000 1.407 424 D HN 0.718 nan 8.370 nan 0.000 0.591 425 E N -0.787 119.276 120.200 -0.228 0.000 2.418 425 E HA -0.050 4.306 4.350 0.010 0.000 0.197 425 E C 0.721 177.092 176.600 -0.381 0.000 1.026 425 E CA 0.725 56.911 56.400 -0.357 0.000 0.862 425 E CB -0.449 28.891 29.700 -0.601 0.000 0.799 425 E HN 0.481 nan 8.360 nan 0.000 0.518 426 F N 0.708 120.698 119.950 0.066 0.000 2.678 426 F HA 0.344 4.877 4.527 0.010 0.000 0.291 426 F C 1.101 176.931 175.800 0.050 0.000 1.123 426 F CA -0.318 57.715 58.000 0.055 0.000 1.395 426 F CB 0.559 39.594 39.000 0.058 0.000 1.121 426 F HN -0.240 nan 8.300 nan 0.000 0.592 427 R N -0.734 119.888 120.500 0.203 0.000 2.771 427 R HA 0.550 4.896 4.340 0.010 0.000 0.274 427 R C -0.977 175.372 176.300 0.082 0.000 0.987 427 R CA -0.587 55.592 56.100 0.132 0.000 0.908 427 R CB 2.251 32.633 30.300 0.137 0.000 1.213 427 R HN -0.198 nan 8.270 nan 0.000 0.468 428 T N -0.005 114.576 114.554 0.046 0.000 2.896 428 T HA 0.655 5.010 4.350 0.010 0.000 0.297 428 T C -0.711 174.001 174.700 0.019 0.000 1.108 428 T CA -0.409 61.721 62.100 0.050 0.000 1.004 428 T CB 1.578 70.401 68.868 -0.075 0.000 1.159 428 T HN 0.673 nan 8.240 nan 0.000 0.499 429 A N 1.763 124.511 122.820 -0.121 0.000 2.386 429 A HA 0.764 5.089 4.320 0.010 0.000 0.246 429 A C 0.389 177.887 177.584 -0.143 0.000 1.089 429 A CA 0.156 52.027 52.037 -0.276 0.000 0.790 429 A CB -0.355 18.180 19.000 -0.774 0.000 1.042 429 A HN 1.503 nan 8.150 nan 0.000 0.497 430 A N -0.282 122.564 122.820 0.043 0.000 2.572 430 A HA 0.647 4.972 4.320 0.010 0.000 0.295 430 A C -1.313 176.363 177.584 0.154 0.000 1.072 430 A CA -0.396 51.691 52.037 0.084 0.000 0.691 430 A CB 1.509 20.533 19.000 0.040 0.000 1.291 430 A HN 1.418 nan 8.150 nan 0.000 0.404 431 V N 1.801 121.782 119.914 0.111 0.000 2.488 431 V HA 0.512 4.637 4.120 0.010 0.000 0.293 431 V C -0.590 175.480 176.094 -0.040 0.000 1.027 431 V CA -0.283 62.042 62.300 0.043 0.000 0.862 431 V CB 1.222 33.126 31.823 0.136 0.000 1.008 431 V HN 0.952 nan 8.190 nan 0.000 0.428 432 E N 2.407 122.490 120.200 -0.195 0.000 2.343 432 E HA 0.871 5.227 4.350 0.010 0.000 0.270 432 E C -0.091 176.138 176.600 -0.619 0.000 0.895 432 E CA -0.756 55.483 56.400 -0.268 0.000 0.767 432 E CB 3.030 32.714 29.700 -0.027 0.000 1.248 432 E HN 0.864 nan 8.360 nan 0.000 0.440 433 G N 1.473 109.740 108.800 -0.887 0.000 2.441 433 G HA2 0.418 4.384 3.960 0.010 0.000 0.294 433 G HA3 0.418 4.384 3.960 0.010 0.000 0.294 433 G C -2.995 171.501 174.900 -0.673 0.000 1.393 433 G CA -0.737 43.612 45.100 -1.253 0.000 0.796 433 G HN 0.381 nan 8.290 nan 0.000 0.494 434 P HA 0.782 nan 4.420 nan 0.000 0.285 434 P C -1.604 175.321 177.300 -0.625 0.000 1.280 434 P CA -0.615 62.238 63.100 -0.411 0.000 0.862 434 P CB 1.715 33.469 31.700 0.089 0.000 1.153 435 F N -0.952 119.007 119.950 0.016 0.000 2.540 435 F HA 0.271 4.804 4.527 0.009 0.000 0.317 435 F C 0.244 176.076 175.800 0.053 0.000 1.104 435 F CA -1.142 56.889 58.000 0.050 0.000 0.913 435 F CB 1.977 41.045 39.000 0.114 0.000 1.170 435 F HN -0.065 nan 8.300 nan 0.000 0.450 436 V N 2.402 122.436 119.914 0.200 0.000 2.521 436 V HA 0.302 4.428 4.120 0.010 0.000 0.286 436 V C -0.064 176.094 176.094 0.107 0.000 1.034 436 V CA 0.308 62.683 62.300 0.125 0.000 1.045 436 V CB 0.617 32.491 31.823 0.085 0.000 0.974 436 V HN 0.834 nan 8.190 nan 0.000 0.480 437 T N 6.545 121.150 114.554 0.084 0.000 2.991 437 T HA 0.566 4.921 4.350 0.010 0.000 0.303 437 T C -0.572 174.150 174.700 0.037 0.000 1.015 437 T CA -0.473 61.653 62.100 0.043 0.000 1.007 437 T CB 1.204 70.099 68.868 0.044 0.000 1.034 437 T HN 0.342 nan 8.240 nan 0.000 0.446 438 L N 2.522 123.755 121.223 0.018 0.000 2.334 438 L HA 0.481 4.827 4.340 0.010 0.000 0.275 438 L C 0.197 177.075 176.870 0.014 0.000 1.036 438 L CA -0.723 54.127 54.840 0.018 0.000 0.807 438 L CB 0.765 42.830 42.059 0.011 0.000 1.231 438 L HN 0.725 nan 8.230 nan 0.000 0.438 439 D N 1.806 122.217 120.400 0.018 0.000 2.870 439 D HA -0.220 4.426 4.640 0.010 0.000 0.228 439 D C 1.175 177.488 176.300 0.022 0.000 1.147 439 D CA 0.822 54.832 54.000 0.017 0.000 0.757 439 D CB -0.586 40.218 40.800 0.007 0.000 1.091 439 D HN 0.642 nan 8.370 nan 0.000 0.429 440 M N -0.293 119.326 119.600 0.031 0.000 2.346 440 M HA -0.164 4.322 4.480 0.010 0.000 0.263 440 M C 1.827 178.154 176.300 0.046 0.000 1.064 440 M CA 1.293 56.617 55.300 0.040 0.000 1.083 440 M CB -0.069 32.560 32.600 0.048 0.000 1.399 440 M HN -0.049 nan 8.290 nan 0.000 0.435 441 E N 0.488 120.713 120.200 0.041 0.000 2.338 441 E HA -0.125 4.231 4.350 0.010 0.000 0.197 441 E C 1.072 177.694 176.600 0.037 0.000 1.007 441 E CA 0.870 57.294 56.400 0.041 0.000 0.849 441 E CB -0.321 29.398 29.700 0.032 0.000 0.774 441 E HN 0.559 nan 8.360 nan 0.000 0.506 442 D N -0.318 120.100 120.400 0.031 0.000 2.355 442 D HA -0.032 4.614 4.640 0.010 0.000 0.218 442 D C 1.329 177.653 176.300 0.040 0.000 1.004 442 D CA 0.216 54.231 54.000 0.025 0.000 0.880 442 D CB 0.002 40.809 40.800 0.012 0.000 0.911 442 D HN 0.174 nan 8.370 nan 0.000 0.528 443 c N 0.937 119.569 118.600 0.053 0.000 2.514 443 c HA 0.191 4.767 4.570 0.010 0.000 0.271 443 c C 1.662 175.819 174.090 0.113 0.000 1.399 443 c CA -0.447 55.925 56.329 0.072 0.000 1.765 443 c CB -0.891 41.668 42.510 0.083 0.000 1.893 443 c HN 0.196 nan 8.230 nan 0.000 0.531 444 G N -0.871 107.995 108.800 0.109 0.000 2.483 444 G HA2 0.371 4.337 3.960 0.010 0.000 0.248 444 G HA3 0.371 4.337 3.960 0.010 0.000 0.248 444 G C -1.017 173.989 174.900 0.178 0.000 1.248 444 G CA 0.056 45.241 45.100 0.142 0.000 0.838 444 G HN 0.412 nan 8.290 nan 0.000 0.566 445 Y N 1.947 122.307 120.300 0.099 0.000 2.323 445 Y HA 0.417 4.973 4.550 0.009 0.000 0.331 445 Y C -0.178 175.777 175.900 0.092 0.000 1.092 445 Y CA -1.113 57.054 58.100 0.112 0.000 1.150 445 Y CB 1.258 39.824 38.460 0.176 0.000 1.200 445 Y HN 0.403 nan 8.280 nan 0.000 0.472 446 N N 7.466 125.728 118.700 -0.730 0.000 2.448 446 N HA 0.320 5.066 4.740 0.010 0.000 0.279 446 N C -0.317 174.721 175.510 -0.788 0.000 1.025 446 N CA -0.391 52.334 53.050 -0.542 0.000 0.898 446 N CB 1.813 40.140 38.487 -0.266 0.000 1.303 446 N HN 0.697 nan 8.380 nan 0.000 0.495 447 I N 0.000 120.299 120.570 -0.452 0.000 2.984 447 I HA 0.000 4.176 4.170 0.010 0.000 0.288 447 I CA 0.000 61.201 61.300 -0.166 0.000 1.566 447 I CB 0.000 38.007 38.000 0.011 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494