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 1pt5_1_A DATA FIRST_RESID 2 DATA SEQUENCE STPLQGIKVL DFTGVQSGPS CTQMLAWFGA DVIKIERPGV GDVTRHQLRD DATA SEQUENCE IPDIDALYFT MLNSNKRSIE LNTKTAEGKE VMEKLIREAD ILVENFHPGA DATA SEQUENCE IDHMGFTWEH IQEINPRLIF GSIKGFDECS PYVNVKAYEN VAQAAGGAAS DATA SEQUENCE TTGFWDGPPL VSAAALGDSN TGMHLLIGLL AALLHREKTG RGQRVTMSMQ DATA SEQUENCE DAVLNLCRVK LRDQQRLDKL GYLEEYPQYP NGTFGDAVPR GGNAGGGGQP DATA SEQUENCE GWILKCKGWE TDPNAYIYFT IQEQNWENTC KAIGKPEWIT DPAYSTAHAR DATA SEQUENCE QPHIFDIFAE IEKYTVTIDK HEAVAYLTQF DIPCAPVLSM KEISLDPSLR DATA SEQUENCE QSGSVVEVEQ PLRGKYLTVG CPMKFSAFTP DIKAAPLLGE HTAAVLQELG DATA SEQUENCE YSDDEIAAMK QNHAI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.501 174.600 -0.165 0.000 1.055 2 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 2 S CB 0.000 63.152 63.200 -0.081 0.000 0.593 3 T N 0.833 115.235 114.554 -0.252 0.000 2.916 3 T HA 0.689 5.039 4.350 -0.000 0.000 0.292 3 T C -2.399 171.991 174.700 -0.517 0.000 1.055 3 T CA -1.756 60.022 62.100 -0.537 0.000 1.009 3 T CB 1.253 69.900 68.868 -0.368 0.000 1.118 3 T HN 0.288 nan 8.240 nan 0.000 0.497 4 P HA 0.042 nan 4.420 nan 0.000 0.216 4 P C 0.840 177.982 177.300 -0.264 0.000 1.153 4 P CA 1.062 63.859 63.100 -0.506 0.000 0.858 4 P CB 0.068 31.350 31.700 -0.696 0.000 0.789 5 L N -1.747 119.366 121.223 -0.184 0.000 2.910 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.252 5 L C 0.835 177.672 176.870 -0.056 0.000 1.195 5 L CA -0.439 54.361 54.840 -0.067 0.000 1.003 5 L CB -0.292 41.784 42.059 0.029 0.000 1.328 5 L HN 0.003 nan 8.230 nan 0.000 0.540 6 Q N 1.170 120.915 119.800 -0.091 0.000 2.308 6 Q HA 0.076 4.416 4.340 -0.000 0.000 0.313 6 Q C 1.259 177.233 176.000 -0.043 0.000 1.075 6 Q CA 1.363 57.128 55.803 -0.063 0.000 0.995 6 Q CB 0.392 29.082 28.738 -0.081 0.000 1.107 6 Q HN 0.490 nan 8.270 nan 0.000 0.380 7 G N 3.842 112.626 108.800 -0.026 0.000 2.195 7 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 7 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 7 G C 0.074 174.965 174.900 -0.015 0.000 0.984 7 G CA -0.049 45.039 45.100 -0.020 0.000 0.633 7 G HN 0.593 nan 8.290 nan 0.000 0.525 8 I N 1.060 121.622 120.570 -0.014 0.000 2.474 8 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 8 I C 0.507 176.621 176.117 -0.006 0.000 1.048 8 I CA -0.356 60.940 61.300 -0.007 0.000 1.383 8 I CB 1.402 39.401 38.000 -0.001 0.000 1.412 8 I HN 0.241 nan 8.210 nan 0.000 0.531 9 K N 5.646 126.042 120.400 -0.005 0.000 2.274 9 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 9 K C -1.536 175.060 176.600 -0.007 0.000 0.961 9 K CA -0.433 55.849 56.287 -0.008 0.000 0.833 9 K CB 1.452 33.946 32.500 -0.010 0.000 1.102 9 K HN 0.353 nan 8.250 nan 0.000 0.436 10 V N 5.946 125.853 119.914 -0.012 0.000 2.540 10 V HA 0.408 4.527 4.120 -0.000 0.000 0.302 10 V C -0.657 175.431 176.094 -0.011 0.000 1.035 10 V CA -0.903 61.390 62.300 -0.011 0.000 0.873 10 V CB 1.521 33.330 31.823 -0.024 0.000 0.992 10 V HN 0.696 nan 8.190 nan 0.000 0.428 11 L N 3.788 125.009 121.223 -0.003 0.000 2.255 11 L HA 0.495 4.835 4.340 -0.000 0.000 0.289 11 L C -0.379 176.513 176.870 0.037 0.000 1.046 11 L CA -0.306 54.535 54.840 0.002 0.000 0.816 11 L CB 1.065 43.100 42.059 -0.040 0.000 1.197 11 L HN 0.579 nan 8.230 nan 0.000 0.427 12 D N 3.177 123.608 120.400 0.051 0.000 2.485 12 D HA 0.124 4.764 4.640 -0.000 0.000 0.221 12 D C -0.668 175.722 176.300 0.150 0.000 1.112 12 D CA -0.245 53.784 54.000 0.048 0.000 0.911 12 D CB 0.470 41.264 40.800 -0.009 0.000 1.019 12 D HN 0.198 nan 8.370 nan 0.000 0.516 13 F N 3.829 123.739 119.950 -0.067 0.000 2.578 13 F HA 0.270 4.797 4.527 -0.000 0.000 0.314 13 F C -0.126 175.456 175.800 -0.363 0.000 1.225 13 F CA -0.461 57.514 58.000 -0.042 0.000 1.215 13 F CB -0.199 38.821 39.000 0.033 0.000 1.448 13 F HN 0.143 nan 8.300 nan 0.000 0.548 14 T N -1.731 112.613 114.554 -0.349 0.000 2.887 14 T HA 0.941 5.291 4.350 -0.000 0.000 0.292 14 T C -0.185 174.323 174.700 -0.320 0.000 1.087 14 T CA -0.736 61.039 62.100 -0.541 0.000 1.009 14 T CB 1.867 70.540 68.868 -0.325 0.000 1.203 14 T HN 0.351 nan 8.240 nan 0.000 0.518 15 G N -0.696 107.935 108.800 -0.281 0.000 2.695 15 G HA2 0.685 4.645 3.960 -0.000 0.000 0.290 15 G HA3 0.685 4.645 3.960 -0.000 0.000 0.290 15 G C -0.228 174.590 174.900 -0.137 0.000 1.410 15 G CA -0.269 44.777 45.100 -0.091 0.000 0.844 15 G HN 1.635 nan 8.290 nan 0.000 0.478 16 V N -1.079 118.744 119.914 -0.152 0.000 0.689 16 V HA -0.359 3.761 4.120 -0.000 0.000 0.092 16 V C 1.672 177.583 176.094 -0.305 0.000 0.799 16 V CA 2.200 64.353 62.300 -0.244 0.000 3.102 16 V CB -1.691 30.085 31.823 -0.079 0.000 0.201 16 V HN 1.045 nan 8.190 nan 0.000 0.113 17 Q N -0.657 119.035 119.800 -0.179 0.000 2.580 17 Q HA 0.056 4.396 4.340 -0.000 0.000 0.239 17 Q C 2.198 178.138 176.000 -0.100 0.000 0.873 17 Q CA 1.037 56.771 55.803 -0.116 0.000 0.951 17 Q CB 0.539 29.309 28.738 0.053 0.000 1.172 17 Q HN 1.014 nan 8.270 nan 0.000 0.616 18 S N 0.101 115.745 115.700 -0.094 0.000 2.354 18 S HA -0.130 4.340 4.470 -0.000 0.000 0.219 18 S C 1.952 176.470 174.600 -0.138 0.000 1.035 18 S CA 1.447 59.585 58.200 -0.104 0.000 1.037 18 S CB -1.279 61.853 63.200 -0.113 0.000 0.956 18 S HN 0.508 nan 8.310 nan 0.000 0.428 19 G N 2.867 111.563 108.800 -0.174 0.000 2.433 19 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 19 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 19 G C -0.634 174.151 174.900 -0.191 0.000 1.186 19 G CA 0.965 45.948 45.100 -0.195 0.000 0.779 19 G HN 0.539 nan 8.290 nan 0.000 0.543 20 P HA -0.098 nan 4.420 nan 0.000 0.218 20 P C 2.380 179.533 177.300 -0.245 0.000 1.148 20 P CA 2.024 64.992 63.100 -0.220 0.000 0.822 20 P CB -0.118 31.444 31.700 -0.229 0.000 0.784 21 S N -1.493 114.084 115.700 -0.206 0.000 2.368 21 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 21 S C 2.197 176.647 174.600 -0.249 0.000 1.030 21 S CA 1.325 59.397 58.200 -0.214 0.000 0.999 21 S CB -1.849 61.274 63.200 -0.128 0.000 0.844 21 S HN 0.258 nan 8.310 nan 0.000 0.459 22 C N 2.951 122.131 119.300 -0.200 0.000 2.413 22 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 22 C C 3.235 178.080 174.990 -0.242 0.000 1.228 22 C CA 1.941 60.845 59.018 -0.191 0.000 1.731 22 C CB -1.807 25.845 27.740 -0.147 0.000 2.042 22 C HN 0.824 nan 8.230 nan 0.000 0.468 23 T N -1.416 112.994 114.554 -0.239 0.000 3.023 23 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 23 T C 1.823 176.317 174.700 -0.344 0.000 1.093 23 T CA 1.563 63.521 62.100 -0.237 0.000 1.129 23 T CB -0.596 68.167 68.868 -0.176 0.000 0.899 23 T HN 0.813 nan 8.240 nan 0.000 0.491 24 Q N 0.136 119.659 119.800 -0.462 0.000 2.084 24 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 24 Q C 2.283 177.679 176.000 -1.006 0.000 0.978 24 Q CA 1.229 56.576 55.803 -0.759 0.000 0.844 24 Q CB -0.219 28.009 28.738 -0.850 0.000 0.898 24 Q HN 0.371 nan 8.270 nan 0.000 0.426 25 M N 0.299 119.433 119.600 -0.776 0.000 2.117 25 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 25 M C 2.253 178.133 176.300 -0.700 0.000 1.065 25 M CA 1.276 56.148 55.300 -0.713 0.000 1.114 25 M CB -0.862 31.401 32.600 -0.562 0.000 1.361 25 M HN 0.329 nan 8.290 nan 0.000 0.408 26 L N -0.176 120.788 121.223 -0.433 0.000 2.013 26 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 26 L C 2.772 179.576 176.870 -0.111 0.000 1.073 26 L CA 1.438 56.160 54.840 -0.197 0.000 0.753 26 L CB -1.023 40.968 42.059 -0.114 0.000 0.890 26 L HN 0.287 nan 8.230 nan 0.000 0.432 27 A N -0.642 122.067 122.820 -0.185 0.000 1.902 27 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 27 A C 1.932 179.594 177.584 0.131 0.000 1.181 27 A CA 1.513 53.509 52.037 -0.069 0.000 0.623 27 A CB -0.835 18.075 19.000 -0.150 0.000 0.818 27 A HN 0.521 nan 8.150 nan 0.000 0.443 28 W N -0.831 120.438 121.300 -0.052 0.000 2.425 28 W HA 0.030 4.690 4.660 -0.000 0.000 0.277 28 W C 1.729 178.422 176.519 0.290 0.000 1.231 28 W CA -0.026 57.352 57.345 0.054 0.000 1.248 28 W CB -1.245 28.201 29.460 -0.023 0.000 1.117 28 W HN 0.440 nan 8.180 nan 0.000 0.568 29 F N -0.167 119.955 119.950 0.286 0.000 2.811 29 F HA 0.204 4.731 4.527 0.000 0.000 0.301 29 F C 1.973 177.734 175.800 -0.064 0.000 1.151 29 F CA 0.549 58.611 58.000 0.103 0.000 1.412 29 F CB -0.138 38.877 39.000 0.025 0.000 1.113 29 F HN 0.096 nan 8.300 nan 0.000 0.579 30 G N 0.407 109.324 108.800 0.195 0.000 2.192 30 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.193 30 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.193 30 G C 0.163 175.088 174.900 0.042 0.000 0.999 30 G CA -0.282 44.862 45.100 0.073 0.000 0.659 30 G HN 0.477 nan 8.290 nan 0.000 0.503 31 A N 0.189 123.040 122.820 0.050 0.000 2.386 31 A HA 0.546 4.866 4.320 -0.000 0.000 0.248 31 A C 0.228 177.814 177.584 0.003 0.000 1.082 31 A CA 0.644 52.691 52.037 0.016 0.000 0.789 31 A CB 0.425 19.431 19.000 0.010 0.000 1.025 31 A HN 0.576 nan 8.150 nan 0.000 0.490 32 D N 1.453 121.847 120.400 -0.009 0.000 2.352 32 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 32 D C -0.778 175.503 176.300 -0.032 0.000 1.224 32 D CA 0.174 54.161 54.000 -0.021 0.000 0.879 32 D CB 0.446 41.234 40.800 -0.020 0.000 1.057 32 D HN 0.106 nan 8.370 nan 0.000 0.491 33 V N 6.134 126.020 119.914 -0.046 0.000 2.328 33 V HA 0.301 4.421 4.120 -0.000 0.000 0.278 33 V C 0.460 176.525 176.094 -0.048 0.000 1.021 33 V CA -0.716 61.553 62.300 -0.052 0.000 0.838 33 V CB 1.087 32.861 31.823 -0.081 0.000 0.999 33 V HN 0.488 nan 8.190 nan 0.000 0.447 34 I N 5.131 125.686 120.570 -0.025 0.000 2.306 34 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 34 I C 0.395 176.532 176.117 0.034 0.000 1.036 34 I CA -0.359 60.940 61.300 -0.003 0.000 1.221 34 I CB 0.983 38.986 38.000 0.005 0.000 1.385 34 I HN 0.501 nan 8.210 nan 0.000 0.472 35 K N 7.408 127.841 120.400 0.055 0.000 2.349 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.288 35 K C -0.675 176.011 176.600 0.144 0.000 1.058 35 K CA -0.273 56.073 56.287 0.098 0.000 0.953 35 K CB 0.571 33.138 32.500 0.111 0.000 0.997 35 K HN 0.542 nan 8.250 nan 0.000 0.477 36 I N 4.645 125.337 120.570 0.203 0.000 2.312 36 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 36 I C -0.128 176.153 176.117 0.273 0.000 1.008 36 I CA -0.300 61.154 61.300 0.256 0.000 1.226 36 I CB 1.294 39.504 38.000 0.351 0.000 1.371 36 I HN 0.587 nan 8.210 nan 0.000 0.468 37 E N 5.837 126.151 120.200 0.190 0.000 2.288 37 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 37 E C -0.883 175.779 176.600 0.104 0.000 0.885 37 E CA -1.129 55.353 56.400 0.137 0.000 0.767 37 E CB 2.167 31.927 29.700 0.100 0.000 1.220 37 E HN 0.435 nan 8.360 nan 0.000 0.427 38 R N 2.180 122.716 120.500 0.060 0.000 2.484 38 R HA 0.114 4.454 4.340 -0.000 0.000 0.293 38 R C -2.270 174.049 176.300 0.032 0.000 1.023 38 R CA -1.419 54.701 56.100 0.034 0.000 1.037 38 R CB -0.321 29.973 30.300 -0.009 0.000 0.951 38 R HN 0.136 nan 8.270 nan 0.000 0.418 39 P HA -0.068 nan 4.420 nan 0.000 0.264 39 P C 0.626 177.935 177.300 0.015 0.000 1.193 39 P CA 0.971 64.090 63.100 0.031 0.000 0.763 39 P CB 0.699 32.425 31.700 0.045 0.000 0.810 40 G N 1.311 110.115 108.800 0.008 0.000 2.184 40 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 40 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 40 G C 0.625 175.518 174.900 -0.012 0.000 0.975 40 G CA 0.451 45.548 45.100 -0.005 0.000 0.642 40 G HN 0.433 nan 8.290 nan 0.000 0.536 41 V N -0.669 119.243 119.914 -0.002 0.000 3.278 41 V HA 0.699 4.819 4.120 -0.000 0.000 0.215 41 V C 1.908 178.016 176.094 0.024 0.000 1.287 41 V CA 1.489 63.796 62.300 0.012 0.000 1.302 41 V CB -0.175 31.657 31.823 0.015 0.000 1.228 41 V HN 2.163 nan 8.190 nan 0.000 0.523 42 G N 1.159 109.966 108.800 0.013 0.000 2.828 42 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.463 42 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.463 42 G C -0.583 174.321 174.900 0.008 0.000 1.394 42 G CA 0.034 45.131 45.100 -0.005 0.000 0.862 42 G HN 0.470 nan 8.290 nan 0.000 0.540 43 D N -0.657 119.747 120.400 0.006 0.000 2.583 43 D HA 0.101 4.741 4.640 -0.000 0.000 0.232 43 D C 1.792 178.050 176.300 -0.069 0.000 1.128 43 D CA 0.716 54.733 54.000 0.028 0.000 0.859 43 D CB 1.411 42.297 40.800 0.143 0.000 1.169 43 D HN 0.815 nan 8.370 nan 0.000 0.481 44 V N 4.045 123.909 119.914 -0.084 0.000 2.453 44 V HA -0.313 3.807 4.120 -0.000 0.000 0.252 44 V C 2.339 178.149 176.094 -0.474 0.000 1.068 44 V CA 3.081 65.201 62.300 -0.300 0.000 1.070 44 V CB -0.650 31.109 31.823 -0.108 0.000 0.664 44 V HN 0.879 nan 8.190 nan 0.000 0.461 45 T N -2.285 112.132 114.554 -0.229 0.000 2.929 45 T HA -0.229 4.121 4.350 -0.000 0.000 0.271 45 T C 1.875 176.541 174.700 -0.056 0.000 1.085 45 T CA 1.373 63.376 62.100 -0.161 0.000 1.125 45 T CB -0.621 68.080 68.868 -0.278 0.000 0.874 45 T HN 0.571 nan 8.240 nan 0.000 0.494 46 R N 0.863 121.264 120.500 -0.166 0.000 2.127 46 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 46 R C 1.902 178.162 176.300 -0.067 0.000 1.134 46 R CA 1.812 57.776 56.100 -0.226 0.000 0.975 46 R CB -0.380 29.683 30.300 -0.396 0.000 0.865 46 R HN 0.875 nan 8.270 nan 0.000 0.447 47 H N -2.218 116.843 119.070 -0.016 0.000 2.674 47 H HA 0.305 4.861 4.556 -0.000 0.000 0.274 47 H C -0.291 175.062 175.328 0.042 0.000 1.121 47 H CA -0.494 55.555 56.048 0.002 0.000 1.132 47 H CB 0.088 29.840 29.762 -0.016 0.000 1.606 47 H HN -0.069 nan 8.280 nan 0.000 0.558 48 Q N 1.942 121.738 119.800 -0.006 0.000 2.296 48 Q HA 0.319 4.659 4.340 -0.000 0.000 0.257 48 Q C -0.144 175.922 176.000 0.111 0.000 0.942 48 Q CA -0.527 55.328 55.803 0.088 0.000 0.939 48 Q CB 1.452 30.265 28.738 0.124 0.000 1.198 48 Q HN 0.477 nan 8.270 nan 0.000 0.429 49 L N 2.061 123.333 121.223 0.082 0.000 3.597 49 L HA -0.291 4.049 4.340 -0.000 0.000 0.440 49 L C -0.106 176.792 176.870 0.047 0.000 1.277 49 L CA 0.247 55.114 54.840 0.045 0.000 0.852 49 L CB -1.545 40.519 42.059 0.007 0.000 1.708 49 L HN 0.641 nan 8.230 nan 0.000 0.885 50 R N 1.585 122.119 120.500 0.057 0.000 2.538 50 R HA -0.007 4.333 4.340 -0.000 0.000 0.282 50 R C 1.305 177.623 176.300 0.031 0.000 1.009 50 R CA 0.623 56.751 56.100 0.047 0.000 1.063 50 R CB 0.433 30.762 30.300 0.048 0.000 0.945 50 R HN 0.354 nan 8.270 nan 0.000 0.414 51 D N 2.896 123.313 120.400 0.027 0.000 2.392 51 D HA 0.010 4.650 4.640 -0.000 0.000 0.206 51 D C 0.483 176.796 176.300 0.022 0.000 1.046 51 D CA 0.458 54.471 54.000 0.022 0.000 0.865 51 D CB 0.457 41.271 40.800 0.023 0.000 0.969 51 D HN 0.298 nan 8.370 nan 0.000 0.509 52 I N 1.669 122.252 120.570 0.022 0.000 2.436 52 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 52 I C -2.501 173.627 176.117 0.018 0.000 1.010 52 I CA -2.439 58.873 61.300 0.020 0.000 1.098 52 I CB 2.243 40.256 38.000 0.021 0.000 1.266 52 I HN -0.364 nan 8.210 nan 0.000 0.434 53 P HA 0.073 nan 4.420 nan 0.000 0.266 53 P C -0.351 176.955 177.300 0.010 0.000 1.195 53 P CA 0.393 63.501 63.100 0.012 0.000 0.768 53 P CB 0.337 32.042 31.700 0.009 0.000 0.838 54 D N -0.877 119.528 120.400 0.008 0.000 2.946 54 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 54 D C 0.457 176.756 176.300 -0.001 0.000 1.068 54 D CA 1.305 55.306 54.000 0.002 0.000 1.011 54 D CB -1.413 39.386 40.800 -0.001 0.000 1.105 54 D HN 0.512 nan 8.370 nan 0.000 0.425 55 I N -2.929 117.643 120.570 0.003 0.000 3.067 55 I HA 0.470 4.640 4.170 -0.000 0.000 0.312 55 I C -0.151 175.961 176.117 -0.007 0.000 1.073 55 I CA -0.940 60.357 61.300 -0.004 0.000 1.016 55 I CB 1.713 39.716 38.000 0.005 0.000 1.227 55 I HN -0.387 nan 8.210 nan 0.000 0.456 56 D N 3.033 123.417 120.400 -0.025 0.000 2.533 56 D HA 0.211 4.851 4.640 -0.000 0.000 0.236 56 D C 0.325 176.639 176.300 0.023 0.000 1.137 56 D CA 0.459 54.439 54.000 -0.033 0.000 0.867 56 D CB 1.292 42.070 40.800 -0.037 0.000 1.170 56 D HN 0.758 nan 8.370 nan 0.000 0.474 57 A N 2.776 125.626 122.820 0.051 0.000 2.406 57 A HA 0.106 4.426 4.320 -0.000 0.000 0.243 57 A C 1.597 179.232 177.584 0.085 0.000 1.082 57 A CA -0.370 51.711 52.037 0.074 0.000 0.786 57 A CB 0.275 19.337 19.000 0.104 0.000 1.029 57 A HN 0.705 nan 8.150 nan 0.000 0.495 58 L N 0.258 121.508 121.223 0.046 0.000 2.131 58 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 58 L C 2.208 179.152 176.870 0.124 0.000 1.092 58 L CA 1.235 56.082 54.840 0.011 0.000 0.759 58 L CB -0.540 41.533 42.059 0.023 0.000 0.903 58 L HN 0.896 nan 8.230 nan 0.000 0.435 59 Y N 0.062 120.372 120.300 0.017 0.000 2.151 59 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 59 Y C 2.412 178.330 175.900 0.030 0.000 1.166 59 Y CA 1.355 59.469 58.100 0.023 0.000 1.163 59 Y CB -0.651 37.824 38.460 0.025 0.000 0.974 59 Y HN 0.157 nan 8.280 nan 0.000 0.511 60 F N 0.514 120.487 119.950 0.038 0.000 2.128 60 F HA -0.137 4.390 4.527 -0.000 0.000 0.295 60 F C 2.585 178.355 175.800 -0.050 0.000 1.100 60 F CA 2.236 60.198 58.000 -0.064 0.000 1.260 60 F CB -0.571 38.386 39.000 -0.072 0.000 1.009 60 F HN 0.047 nan 8.300 nan 0.000 0.476 61 T N -1.571 112.943 114.554 -0.066 0.000 2.915 61 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 61 T C 1.695 176.339 174.700 -0.094 0.000 1.071 61 T CA 1.396 63.355 62.100 -0.236 0.000 1.132 61 T CB -0.535 67.953 68.868 -0.633 0.000 0.878 61 T HN 0.376 nan 8.240 nan 0.000 0.479 62 M N 0.076 119.682 119.600 0.011 0.000 2.618 62 M HA 0.382 4.862 4.480 -0.000 0.000 0.240 62 M C 1.207 177.545 176.300 0.064 0.000 1.123 62 M CA 0.628 56.043 55.300 0.191 0.000 1.060 62 M CB 0.025 32.756 32.600 0.219 0.000 1.535 62 M HN 0.206 nan 8.290 nan 0.000 0.507 63 L N -0.896 120.253 121.223 -0.123 0.000 2.966 63 L HA 0.211 4.551 4.340 -0.000 0.000 0.262 63 L C 0.727 177.369 176.870 -0.381 0.000 1.165 63 L CA 0.051 54.754 54.840 -0.229 0.000 0.978 63 L CB 0.380 42.303 42.059 -0.226 0.000 1.337 63 L HN 0.251 nan 8.230 nan 0.000 0.563 64 N N -0.842 117.587 118.700 -0.451 0.000 2.305 64 N HA 0.138 4.878 4.740 -0.000 0.000 0.248 64 N C -0.133 175.224 175.510 -0.255 0.000 1.290 64 N CA -0.033 52.714 53.050 -0.506 0.000 0.873 64 N CB 1.186 39.051 38.487 -1.038 0.000 1.261 64 N HN -0.068 nan 8.380 nan 0.000 0.504 65 S N 1.389 117.042 115.700 -0.078 0.000 2.558 65 S HA 0.001 4.471 4.470 -0.000 0.000 0.291 65 S C 0.905 175.567 174.600 0.103 0.000 1.306 65 S CA 0.300 58.593 58.200 0.155 0.000 1.056 65 S CB 0.286 63.774 63.200 0.479 0.000 0.836 65 S HN 0.447 nan 8.310 nan 0.000 0.504 66 N N -0.271 118.525 118.700 0.160 0.000 2.965 66 N HA -0.161 4.579 4.740 -0.000 0.000 0.232 66 N C -0.726 174.801 175.510 0.029 0.000 0.913 66 N CA 1.450 54.581 53.050 0.135 0.000 0.981 66 N CB -0.972 37.659 38.487 0.240 0.000 1.077 66 N HN 0.570 nan 8.380 nan 0.000 0.589 67 K N 0.748 121.143 120.400 -0.007 0.000 2.087 67 K HA 0.441 4.761 4.320 -0.000 0.000 0.255 67 K C 0.250 176.818 176.600 -0.053 0.000 0.988 67 K CA -0.487 55.774 56.287 -0.043 0.000 0.915 67 K CB 1.178 33.646 32.500 -0.054 0.000 1.043 67 K HN 0.059 nan 8.250 nan 0.000 0.457 68 R N 0.326 120.742 120.500 -0.139 0.000 2.598 68 R HA 0.287 4.627 4.340 -0.000 0.000 0.279 68 R C -0.513 175.832 176.300 0.075 0.000 0.984 68 R CA -0.585 55.326 56.100 -0.315 0.000 0.999 68 R CB 1.852 31.838 30.300 -0.524 0.000 1.114 68 R HN 0.460 nan 8.270 nan 0.000 0.493 69 S N 2.257 118.186 115.700 0.382 0.000 2.519 69 S HA 0.492 4.962 4.470 -0.000 0.000 0.309 69 S C -0.759 173.976 174.600 0.225 0.000 1.100 69 S CA -0.769 57.594 58.200 0.271 0.000 1.059 69 S CB 0.742 64.095 63.200 0.255 0.000 1.008 69 S HN 0.546 nan 8.310 nan 0.000 0.478 70 I N 3.358 124.019 120.570 0.152 0.000 2.530 70 I HA 0.549 4.719 4.170 -0.000 0.000 0.297 70 I C -0.700 175.475 176.117 0.097 0.000 1.011 70 I CA -0.681 60.688 61.300 0.114 0.000 1.107 70 I CB 1.746 39.803 38.000 0.095 0.000 1.285 70 I HN 0.645 nan 8.210 nan 0.000 0.436 71 E N 6.665 126.908 120.200 0.071 0.000 2.146 71 E HA 0.476 4.826 4.350 -0.000 0.000 0.282 71 E C -1.433 175.203 176.600 0.060 0.000 0.989 71 E CA -0.535 55.903 56.400 0.063 0.000 0.799 71 E CB 1.951 31.676 29.700 0.042 0.000 1.088 71 E HN 0.335 nan 8.360 nan 0.000 0.397 72 L N 4.002 125.273 121.223 0.080 0.000 2.562 72 L HA 0.305 4.645 4.340 -0.000 0.000 0.266 72 L C -1.550 175.380 176.870 0.099 0.000 0.949 72 L CA -0.524 54.360 54.840 0.073 0.000 0.879 72 L CB 1.840 43.940 42.059 0.068 0.000 1.278 72 L HN 0.320 nan 8.230 nan 0.000 0.404 73 N N 2.108 120.857 118.700 0.082 0.000 2.500 73 N HA 0.172 4.912 4.740 -0.000 0.000 0.236 73 N C 0.639 176.216 175.510 0.111 0.000 1.022 73 N CA 0.381 53.487 53.050 0.093 0.000 0.935 73 N CB 1.234 39.766 38.487 0.076 0.000 1.147 73 N HN 0.771 nan 8.380 nan 0.000 0.512 74 T N 0.328 114.977 114.554 0.157 0.000 3.160 74 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 74 T C 1.078 175.898 174.700 0.200 0.000 1.147 74 T CA 0.658 62.872 62.100 0.190 0.000 1.064 74 T CB 0.046 69.055 68.868 0.236 0.000 0.949 74 T HN 0.387 nan 8.240 nan 0.000 0.526 75 K N 1.604 122.089 120.400 0.142 0.000 2.379 75 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 75 K C 1.076 177.727 176.600 0.084 0.000 1.031 75 K CA 0.320 56.673 56.287 0.110 0.000 1.037 75 K CB 0.267 32.817 32.500 0.083 0.000 0.824 75 K HN 0.584 nan 8.250 nan 0.000 0.516 76 T N -2.608 111.997 114.554 0.084 0.000 2.874 76 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 76 T C 1.364 176.104 174.700 0.067 0.000 0.994 76 T CA -0.402 61.738 62.100 0.067 0.000 1.015 76 T CB 1.774 70.680 68.868 0.063 0.000 1.028 76 T HN -0.000 nan 8.240 nan 0.000 0.523 77 A N 0.805 123.655 122.820 0.051 0.000 1.877 77 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 77 A C 2.200 179.819 177.584 0.057 0.000 1.186 77 A CA 1.692 53.758 52.037 0.049 0.000 0.620 77 A CB -1.137 17.884 19.000 0.035 0.000 0.822 77 A HN 0.933 nan 8.150 nan 0.000 0.443 78 E N -0.306 119.917 120.200 0.038 0.000 2.077 78 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 78 E C 2.111 178.729 176.600 0.030 0.000 0.989 78 E CA 1.216 57.628 56.400 0.021 0.000 0.800 78 E CB -0.592 29.090 29.700 -0.031 0.000 0.746 78 E HN 0.562 nan 8.360 nan 0.000 0.452 79 G N 0.971 109.797 108.800 0.042 0.000 2.418 79 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 79 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 79 G C 1.355 176.320 174.900 0.109 0.000 1.158 79 G CA 0.833 45.967 45.100 0.058 0.000 0.771 79 G HN 0.151 nan 8.290 nan 0.000 0.545 80 K N 0.337 120.836 120.400 0.165 0.000 2.057 80 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 80 K C 2.455 179.216 176.600 0.268 0.000 1.049 80 K CA 1.396 57.858 56.287 0.291 0.000 0.931 80 K CB -0.131 32.494 32.500 0.209 0.000 0.714 80 K HN 0.427 nan 8.250 nan 0.000 0.440 81 E N 0.367 120.670 120.200 0.172 0.000 2.107 81 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 81 E C 2.081 178.786 176.600 0.175 0.000 0.982 81 E CA 0.934 57.435 56.400 0.169 0.000 0.809 81 E CB 0.024 29.820 29.700 0.160 0.000 0.756 81 E HN 0.027 nan 8.360 nan 0.000 0.459 82 V N 1.407 121.410 119.914 0.149 0.000 2.295 82 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 82 V C 2.362 178.484 176.094 0.046 0.000 1.049 82 V CA 1.834 64.219 62.300 0.142 0.000 1.024 82 V CB -0.366 31.477 31.823 0.033 0.000 0.648 82 V HN 0.274 nan 8.190 nan 0.000 0.447 83 M N 0.464 120.045 119.600 -0.032 0.000 2.108 83 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 83 M C 2.089 178.251 176.300 -0.230 0.000 1.066 83 M CA 2.215 57.366 55.300 -0.248 0.000 1.107 83 M CB -0.665 31.610 32.600 -0.541 0.000 1.356 83 M HN 0.470 nan 8.290 nan 0.000 0.406 84 E N -0.328 119.861 120.200 -0.018 0.000 2.077 84 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 84 E C 1.875 178.466 176.600 -0.015 0.000 0.989 84 E CA 1.562 57.984 56.400 0.037 0.000 0.800 84 E CB -0.076 29.715 29.700 0.151 0.000 0.746 84 E HN 0.576 nan 8.360 nan 0.000 0.452 85 K N 0.166 120.575 120.400 0.016 0.000 2.097 85 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 85 K C 2.302 178.889 176.600 -0.022 0.000 1.049 85 K CA 1.176 57.463 56.287 0.001 0.000 0.933 85 K CB -0.120 32.398 32.500 0.029 0.000 0.717 85 K HN 0.209 nan 8.250 nan 0.000 0.442 86 L N 0.828 122.031 121.223 -0.032 0.000 2.017 86 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 86 L C 2.342 179.164 176.870 -0.080 0.000 1.073 86 L CA 1.240 56.047 54.840 -0.055 0.000 0.745 86 L CB -0.375 41.635 42.059 -0.081 0.000 0.894 86 L HN 0.173 nan 8.230 nan 0.000 0.432 87 I N -0.680 119.817 120.570 -0.122 0.000 2.286 87 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 87 I C 2.789 178.862 176.117 -0.073 0.000 1.115 87 I CA 1.111 62.340 61.300 -0.118 0.000 1.392 87 I CB -0.301 37.596 38.000 -0.172 0.000 1.065 87 I HN 0.227 nan 8.210 nan 0.000 0.418 88 R N 0.724 121.186 120.500 -0.064 0.000 2.120 88 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 88 R C 1.748 178.025 176.300 -0.037 0.000 1.123 88 R CA 1.243 57.313 56.100 -0.050 0.000 0.975 88 R CB 0.121 30.394 30.300 -0.046 0.000 0.866 88 R HN 0.252 nan 8.270 nan 0.000 0.446 89 E N -0.345 119.834 120.200 -0.035 0.000 2.447 89 E HA 0.142 4.492 4.350 -0.000 0.000 0.195 89 E C -0.032 176.556 176.600 -0.020 0.000 1.028 89 E CA 0.342 56.726 56.400 -0.026 0.000 0.876 89 E CB 0.787 30.473 29.700 -0.023 0.000 0.885 89 E HN 0.329 nan 8.360 nan 0.000 0.500 90 A N 0.823 123.630 122.820 -0.022 0.000 2.264 90 A HA 0.260 4.580 4.320 -0.000 0.000 0.304 90 A C 0.621 178.206 177.584 0.001 0.000 1.100 90 A CA -0.405 51.624 52.037 -0.013 0.000 0.839 90 A CB 0.743 19.731 19.000 -0.020 0.000 1.121 90 A HN -0.127 nan 8.150 nan 0.000 0.496 91 D N -0.394 120.011 120.400 0.008 0.000 2.323 91 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 91 D C -0.047 176.277 176.300 0.039 0.000 0.973 91 D CA 1.262 55.275 54.000 0.021 0.000 0.890 91 D CB 0.358 41.166 40.800 0.014 0.000 1.011 91 D HN 0.462 nan 8.370 nan 0.000 0.499 92 I N 1.163 121.754 120.570 0.034 0.000 2.686 92 I HA 0.295 4.465 4.170 -0.000 0.000 0.295 92 I C -1.071 175.081 176.117 0.059 0.000 1.114 92 I CA -0.698 60.632 61.300 0.050 0.000 1.038 92 I CB 3.402 41.416 38.000 0.024 0.000 1.238 92 I HN -0.198 nan 8.210 nan 0.000 0.420 93 L N 6.901 128.196 121.223 0.122 0.000 2.356 93 L HA 0.727 5.067 4.340 -0.000 0.000 0.277 93 L C -1.554 175.430 176.870 0.188 0.000 0.996 93 L CA -0.590 54.343 54.840 0.154 0.000 0.822 93 L CB 1.762 43.935 42.059 0.190 0.000 1.256 93 L HN 0.332 nan 8.230 nan 0.000 0.413 94 V N 3.852 123.826 119.914 0.100 0.000 2.495 94 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 94 V C -0.762 175.354 176.094 0.036 0.000 1.031 94 V CA -0.446 61.854 62.300 0.001 0.000 0.871 94 V CB 1.943 33.723 31.823 -0.071 0.000 0.988 94 V HN 0.882 nan 8.190 nan 0.000 0.432 95 E N 3.047 123.221 120.200 -0.044 0.000 2.356 95 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 95 E C -0.705 175.728 176.600 -0.278 0.000 0.904 95 E CA -0.870 55.460 56.400 -0.117 0.000 0.757 95 E CB 1.709 31.538 29.700 0.216 0.000 1.232 95 E HN 0.501 nan 8.360 nan 0.000 0.442 96 N N 2.098 120.495 118.700 -0.506 0.000 2.547 96 N HA 0.163 4.903 4.740 -0.000 0.000 0.285 96 N C -1.335 173.958 175.510 -0.361 0.000 1.600 96 N CA -0.412 52.415 53.050 -0.372 0.000 0.872 96 N CB -0.283 38.020 38.487 -0.307 0.000 1.412 96 N HN 0.247 nan 8.380 nan 0.000 0.489 97 F N 1.856 121.731 119.950 -0.124 0.000 2.375 97 F HA 0.279 4.806 4.527 -0.000 0.000 0.313 97 F C 1.687 177.405 175.800 -0.136 0.000 1.176 97 F CA -0.809 57.088 58.000 -0.172 0.000 1.142 97 F CB 0.052 38.895 39.000 -0.261 0.000 1.275 97 F HN 0.181 nan 8.300 nan 0.000 0.544 98 H N -0.627 118.557 119.070 0.190 0.000 2.998 98 H HA 0.182 4.738 4.556 -0.000 0.000 0.353 98 H C -2.743 172.638 175.328 0.089 0.000 1.099 98 H CA -2.064 54.038 56.048 0.090 0.000 1.393 98 H CB -0.986 28.819 29.762 0.070 0.000 1.343 98 H HN 0.179 nan 8.280 nan 0.000 0.609 99 P HA 0.004 nan 4.420 nan 0.000 0.261 99 P C 1.112 178.540 177.300 0.213 0.000 1.173 99 P CA 2.020 65.239 63.100 0.199 0.000 0.760 99 P CB 0.502 32.316 31.700 0.190 0.000 0.783 100 G N 2.609 111.418 108.800 0.015 0.000 2.253 100 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.251 100 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.251 100 G C 1.253 175.893 174.900 -0.432 0.000 0.998 100 G CA 0.626 45.567 45.100 -0.264 0.000 0.621 100 G HN 0.673 nan 8.290 nan 0.000 0.524 101 A N 0.394 123.035 122.820 -0.298 0.000 1.851 101 A HA 0.201 4.521 4.320 -0.000 0.000 0.216 101 A C 2.345 179.926 177.584 -0.006 0.000 1.195 101 A CA 2.220 54.071 52.037 -0.310 0.000 0.622 101 A CB -0.461 18.153 19.000 -0.643 0.000 0.831 101 A HN 1.232 nan 8.150 nan 0.000 0.444 102 I N -0.519 120.135 120.570 0.140 0.000 2.315 102 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 102 I C 1.680 177.928 176.117 0.218 0.000 1.117 102 I CA 1.815 63.309 61.300 0.322 0.000 1.404 102 I CB -0.251 38.028 38.000 0.466 0.000 1.071 102 I HN 0.282 nan 8.210 nan 0.000 0.419 103 D N 0.325 120.775 120.400 0.084 0.000 2.106 103 D HA -0.249 4.391 4.640 -0.000 0.000 0.191 103 D C 2.045 178.406 176.300 0.101 0.000 0.997 103 D CA 1.554 55.583 54.000 0.048 0.000 0.834 103 D CB -0.608 40.160 40.800 -0.054 0.000 0.956 103 D HN 0.449 nan 8.370 nan 0.000 0.448 104 H N -0.428 118.702 119.070 0.100 0.000 2.489 104 H HA 0.045 4.601 4.556 -0.000 0.000 0.293 104 H C 1.959 177.316 175.328 0.049 0.000 1.066 104 H CA 0.524 56.612 56.048 0.068 0.000 1.305 104 H CB -0.425 29.390 29.762 0.087 0.000 1.386 104 H HN 0.254 nan 8.280 nan 0.000 0.551 105 M N -0.790 118.925 119.600 0.193 0.000 2.619 105 M HA 0.078 4.557 4.480 -0.000 0.000 0.251 105 M C 1.345 177.589 176.300 -0.093 0.000 1.106 105 M CA 0.883 56.271 55.300 0.147 0.000 1.086 105 M CB 0.555 33.361 32.600 0.343 0.000 1.465 105 M HN 0.457 nan 8.290 nan 0.000 0.506 106 G N 0.013 108.730 108.800 -0.138 0.000 2.176 106 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 106 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 106 G C 0.038 174.646 174.900 -0.487 0.000 0.986 106 G CA -0.574 44.302 45.100 -0.374 0.000 0.643 106 G HN 0.459 nan 8.290 nan 0.000 0.522 107 F N 3.162 123.164 119.950 0.086 0.000 2.578 107 F HA 0.408 4.935 4.527 -0.000 0.000 0.314 107 F C 1.457 177.257 175.800 -0.001 0.000 1.225 107 F CA 0.028 58.052 58.000 0.040 0.000 1.215 107 F CB 0.283 39.255 39.000 -0.047 0.000 1.448 107 F HN 0.186 nan 8.300 nan 0.000 0.548 108 T N -3.224 111.404 114.554 0.123 0.000 2.813 108 T HA -0.112 4.238 4.350 -0.000 0.000 0.297 108 T C 1.268 176.046 174.700 0.131 0.000 1.036 108 T CA -0.696 61.485 62.100 0.135 0.000 1.044 108 T CB 0.977 69.913 68.868 0.112 0.000 0.993 108 T HN 0.659 nan 8.240 nan 0.000 0.535 109 W N 1.362 122.649 121.300 -0.022 0.000 2.321 109 W HA -0.236 4.424 4.660 -0.000 0.000 0.306 109 W C 1.448 177.969 176.519 0.002 0.000 1.217 109 W CA 1.617 58.942 57.345 -0.032 0.000 1.257 109 W CB -0.117 29.436 29.460 0.155 0.000 1.145 109 W HN 0.796 nan 8.180 nan 0.000 0.509 110 E N -0.984 119.150 120.200 -0.110 0.000 2.118 110 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 110 E C 2.050 178.540 176.600 -0.182 0.000 0.992 110 E CA 1.836 58.081 56.400 -0.259 0.000 0.804 110 E CB -0.981 28.670 29.700 -0.081 0.000 0.741 110 E HN 0.496 nan 8.360 nan 0.000 0.458 111 H N -0.429 118.540 119.070 -0.170 0.000 2.372 111 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 111 H C 2.082 177.334 175.328 -0.128 0.000 1.065 111 H CA 0.897 56.865 56.048 -0.133 0.000 1.364 111 H CB 0.100 29.799 29.762 -0.106 0.000 1.406 111 H HN 0.109 nan 8.280 nan 0.000 0.521 112 I N 1.116 121.580 120.570 -0.176 0.000 2.151 112 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 112 I C 2.782 178.723 176.117 -0.293 0.000 1.080 112 I CA 1.440 62.616 61.300 -0.208 0.000 1.339 112 I CB -0.376 37.550 38.000 -0.124 0.000 1.039 112 I HN 0.405 nan 8.210 nan 0.000 0.409 113 Q N 0.402 119.887 119.800 -0.525 0.000 2.112 113 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 113 Q C 2.144 177.958 176.000 -0.310 0.000 0.987 113 Q CA 1.929 57.390 55.803 -0.570 0.000 0.858 113 Q CB -0.029 28.164 28.738 -0.907 0.000 0.905 113 Q HN 0.575 nan 8.270 nan 0.000 0.420 114 E N 0.048 120.092 120.200 -0.261 0.000 2.072 114 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 114 E C 2.005 178.512 176.600 -0.155 0.000 0.985 114 E CA 1.043 57.346 56.400 -0.162 0.000 0.801 114 E CB -0.141 29.510 29.700 -0.081 0.000 0.750 114 E HN 0.398 nan 8.360 nan 0.000 0.452 115 I N 0.878 121.315 120.570 -0.221 0.000 2.226 115 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 115 I C 1.026 177.074 176.117 -0.114 0.000 1.100 115 I CA 0.748 61.943 61.300 -0.175 0.000 1.374 115 I CB -0.028 37.837 38.000 -0.225 0.000 1.057 115 I HN 0.034 nan 8.210 nan 0.000 0.413 116 N N -0.039 118.594 118.700 -0.113 0.000 2.664 116 N HA 0.149 4.889 4.740 -0.000 0.000 0.268 116 N C -2.212 173.267 175.510 -0.052 0.000 1.222 116 N CA -1.600 51.411 53.050 -0.066 0.000 0.805 116 N CB 1.220 39.681 38.487 -0.043 0.000 1.399 116 N HN -0.195 nan 8.380 nan 0.000 0.547 117 P HA -0.018 nan 4.420 nan 0.000 0.234 117 P C 0.575 177.886 177.300 0.018 0.000 1.167 117 P CA 0.699 63.777 63.100 -0.036 0.000 0.763 117 P CB 0.493 32.167 31.700 -0.043 0.000 0.835 118 R N -1.028 119.484 120.500 0.021 0.000 2.280 118 R HA 0.201 4.541 4.340 -0.000 0.000 0.195 118 R C 1.019 177.361 176.300 0.071 0.000 0.935 118 R CA -0.406 55.715 56.100 0.037 0.000 1.033 118 R CB -0.185 30.123 30.300 0.014 0.000 0.964 118 R HN 0.201 nan 8.270 nan 0.000 0.489 119 L N 1.737 123.017 121.223 0.094 0.000 2.416 119 L HA 0.225 4.565 4.340 -0.000 0.000 0.272 119 L C -0.434 176.566 176.870 0.218 0.000 1.161 119 L CA 0.110 55.028 54.840 0.130 0.000 0.845 119 L CB 0.652 42.781 42.059 0.116 0.000 1.119 119 L HN -0.039 nan 8.230 nan 0.000 0.464 120 I N 5.424 126.090 120.570 0.159 0.000 2.315 120 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 120 I C -0.801 175.416 176.117 0.166 0.000 1.006 120 I CA -0.237 61.144 61.300 0.134 0.000 1.265 120 I CB 1.043 39.081 38.000 0.063 0.000 1.387 120 I HN 0.457 nan 8.210 nan 0.000 0.475 121 F N 6.358 126.254 119.950 -0.090 0.000 2.388 121 F HA 0.704 5.231 4.527 -0.000 0.000 0.358 121 F C 0.306 175.995 175.800 -0.185 0.000 1.122 121 F CA -1.190 56.747 58.000 -0.106 0.000 1.056 121 F CB 1.039 39.984 39.000 -0.091 0.000 1.155 121 F HN 0.354 nan 8.300 nan 0.000 0.461 122 G N 3.290 111.814 108.800 -0.460 0.000 2.343 122 G HA2 0.480 4.440 3.960 -0.000 0.000 0.319 122 G HA3 0.480 4.440 3.960 -0.000 0.000 0.319 122 G C -1.379 173.088 174.900 -0.722 0.000 1.126 122 G CA -0.622 44.170 45.100 -0.513 0.000 0.889 122 G HN 0.727 nan 8.290 nan 0.000 0.457 123 S N 1.819 117.128 115.700 -0.652 0.000 2.594 123 S HA 0.635 5.105 4.470 -0.000 0.000 0.296 123 S C -0.549 173.874 174.600 -0.295 0.000 1.124 123 S CA -0.695 57.195 58.200 -0.517 0.000 1.011 123 S CB 0.757 63.605 63.200 -0.588 0.000 1.016 123 S HN 0.448 nan 8.310 nan 0.000 0.485 124 I N 4.722 125.156 120.570 -0.228 0.000 2.412 124 I HA 0.566 4.736 4.170 -0.000 0.000 0.296 124 I C -0.111 175.920 176.117 -0.143 0.000 0.987 124 I CA -0.706 60.487 61.300 -0.178 0.000 1.180 124 I CB 1.501 39.395 38.000 -0.176 0.000 1.340 124 I HN 0.444 nan 8.210 nan 0.000 0.455 125 K N 3.102 123.430 120.400 -0.120 0.000 2.466 125 K HA 0.415 4.735 4.320 -0.000 0.000 0.260 125 K C 0.664 177.183 176.600 -0.136 0.000 1.011 125 K CA -0.668 55.571 56.287 -0.079 0.000 0.871 125 K CB 1.626 34.120 32.500 -0.010 0.000 1.404 125 K HN 0.660 nan 8.250 nan 0.000 0.450 126 G N 0.183 108.902 108.800 -0.135 0.000 2.408 126 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 126 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 126 G C 0.034 174.490 174.900 -0.741 0.000 1.150 126 G CA 0.993 45.844 45.100 -0.416 0.000 0.776 126 G HN 0.307 nan 8.290 nan 0.000 0.542 127 F N -0.583 119.377 119.950 0.016 0.000 2.613 127 F HA 0.402 4.929 4.527 -0.000 0.000 0.314 127 F C -0.652 175.159 175.800 0.018 0.000 1.075 127 F CA -1.377 56.646 58.000 0.038 0.000 0.945 127 F CB 1.404 40.467 39.000 0.105 0.000 1.310 127 F HN -0.225 nan 8.300 nan 0.000 0.467 128 D N 0.660 121.182 120.400 0.204 0.000 2.360 128 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 128 D C 1.148 177.508 176.300 0.100 0.000 1.184 128 D CA 0.069 54.129 54.000 0.101 0.000 0.930 128 D CB 0.760 41.601 40.800 0.068 0.000 1.161 128 D HN 0.767 nan 8.370 nan 0.000 0.447 129 E N 0.183 120.421 120.200 0.062 0.000 2.114 129 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 129 E C 1.351 177.978 176.600 0.045 0.000 1.008 129 E CA 1.495 57.929 56.400 0.057 0.000 0.810 129 E CB 0.072 29.800 29.700 0.047 0.000 0.739 129 E HN 0.641 nan 8.360 nan 0.000 0.456 130 C N 0.190 119.510 119.300 0.034 0.000 2.673 130 C HA 0.389 4.849 4.460 -0.000 0.000 0.274 130 C C 1.266 176.249 174.990 -0.012 0.000 1.276 130 C CA -0.662 58.363 59.018 0.012 0.000 1.701 130 C CB -1.169 26.575 27.740 0.008 0.000 1.836 130 C HN 0.161 nan 8.230 nan 0.000 0.596 131 S N 2.750 118.453 115.700 0.004 0.000 2.564 131 S HA 0.288 4.758 4.470 -0.000 0.000 0.278 131 S C -0.582 173.925 174.600 -0.155 0.000 1.333 131 S CA -0.629 57.536 58.200 -0.058 0.000 1.048 131 S CB 0.861 64.088 63.200 0.046 0.000 0.900 131 S HN 0.446 nan 8.310 nan 0.000 0.505 132 P HA -0.085 nan 4.420 nan 0.000 0.225 132 P C 0.164 177.239 177.300 -0.376 0.000 1.148 132 P CA 1.350 64.218 63.100 -0.387 0.000 0.779 132 P CB -0.153 31.200 31.700 -0.578 0.000 0.780 133 Y N -1.379 118.736 120.300 -0.307 0.000 2.571 133 Y HA 0.124 4.674 4.550 -0.000 0.000 0.275 133 Y C 2.269 178.004 175.900 -0.275 0.000 1.179 133 Y CA -0.691 57.095 58.100 -0.524 0.000 1.242 133 Y CB -0.016 37.597 38.460 -1.411 0.000 1.126 133 Y HN -0.234 nan 8.280 nan 0.000 0.524 134 V N 1.311 121.249 119.914 0.041 0.000 2.370 134 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 134 V C 1.346 177.537 176.094 0.162 0.000 1.068 134 V CA 2.315 64.698 62.300 0.138 0.000 1.061 134 V CB -0.117 31.757 31.823 0.086 0.000 0.656 134 V HN 0.542 nan 8.190 nan 0.000 0.455 135 N N -0.342 118.431 118.700 0.121 0.000 2.280 135 N HA 0.125 4.865 4.740 -0.000 0.000 0.192 135 N C 0.153 175.739 175.510 0.127 0.000 1.109 135 N CA 0.172 53.296 53.050 0.125 0.000 0.855 135 N CB 0.558 39.103 38.487 0.096 0.000 0.974 135 N HN 0.378 nan 8.380 nan 0.000 0.482 136 V N 1.807 121.810 119.914 0.147 0.000 2.614 136 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 136 V C 0.722 176.937 176.094 0.201 0.000 1.049 136 V CA -0.475 61.905 62.300 0.133 0.000 1.038 136 V CB 0.992 32.832 31.823 0.028 0.000 0.980 136 V HN -0.000 nan 8.190 nan 0.000 0.481 137 K N 3.066 123.537 120.400 0.119 0.000 2.270 137 K HA 0.642 4.962 4.320 -0.000 0.000 0.276 137 K C -0.177 176.457 176.600 0.057 0.000 1.023 137 K CA -0.039 56.285 56.287 0.063 0.000 0.955 137 K CB 1.070 33.589 32.500 0.033 0.000 0.975 137 K HN 0.842 nan 8.250 nan 0.000 0.471 138 A N 3.103 125.875 122.820 -0.079 0.000 2.393 138 A HA 0.585 4.905 4.320 -0.000 0.000 0.306 138 A C -1.653 175.760 177.584 -0.285 0.000 1.050 138 A CA -0.643 51.339 52.037 -0.092 0.000 0.724 138 A CB 0.635 19.541 19.000 -0.157 0.000 1.248 138 A HN 0.641 nan 8.150 nan 0.000 0.424 139 Y N -0.133 120.167 120.300 -0.000 0.000 2.621 139 Y HA 0.430 4.980 4.550 -0.000 0.000 0.334 139 Y C 1.598 177.486 175.900 -0.021 0.000 1.074 139 Y CA -0.002 58.098 58.100 -0.000 0.000 1.149 139 Y CB 1.283 39.755 38.460 0.020 0.000 1.302 139 Y HN 0.953 nan 8.280 nan 0.000 0.501 140 E N 0.984 121.285 120.200 0.169 0.000 2.240 140 E HA -0.356 3.994 4.350 -0.000 0.000 0.236 140 E C 1.130 177.758 176.600 0.046 0.000 1.085 140 E CA 2.749 59.196 56.400 0.078 0.000 0.979 140 E CB -0.269 29.485 29.700 0.089 0.000 0.845 140 E HN 0.696 nan 8.360 nan 0.000 0.483 141 N N -0.789 117.949 118.700 0.064 0.000 2.409 141 N HA -0.043 4.696 4.740 -0.000 0.000 0.179 141 N C 1.739 177.272 175.510 0.038 0.000 1.032 141 N CA 0.979 54.051 53.050 0.037 0.000 0.898 141 N CB -0.024 38.480 38.487 0.029 0.000 0.971 141 N HN 0.113 nan 8.380 nan 0.000 0.441 142 V N 1.387 121.336 119.914 0.059 0.000 2.295 142 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 142 V C 2.412 178.520 176.094 0.022 0.000 1.049 142 V CA 1.857 64.193 62.300 0.060 0.000 1.024 142 V CB -0.925 30.955 31.823 0.095 0.000 0.648 142 V HN 0.271 nan 8.190 nan 0.000 0.447 143 A N -0.921 121.869 122.820 -0.050 0.000 1.933 143 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 143 A C 2.184 179.740 177.584 -0.047 0.000 1.175 143 A CA 1.735 53.700 52.037 -0.119 0.000 0.628 143 A CB -0.447 18.447 19.000 -0.176 0.000 0.814 143 A HN 0.627 nan 8.150 nan 0.000 0.444 144 Q N -0.695 119.094 119.800 -0.019 0.000 2.124 144 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 144 Q C 2.428 178.439 176.000 0.017 0.000 0.977 144 Q CA 1.273 57.074 55.803 -0.004 0.000 0.850 144 Q CB -0.352 28.386 28.738 0.000 0.000 0.901 144 Q HN 0.699 nan 8.270 nan 0.000 0.429 145 A N 1.101 123.939 122.820 0.030 0.000 1.873 145 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 145 A C 2.237 179.864 177.584 0.072 0.000 1.186 145 A CA 1.552 53.617 52.037 0.047 0.000 0.616 145 A CB -0.594 18.433 19.000 0.046 0.000 0.823 145 A HN 0.374 nan 8.150 nan 0.000 0.442 146 A N -1.054 121.825 122.820 0.099 0.000 2.119 146 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 146 A C 2.029 179.690 177.584 0.129 0.000 1.152 146 A CA 1.387 53.530 52.037 0.175 0.000 0.708 146 A CB -0.665 18.552 19.000 0.361 0.000 0.805 146 A HN 0.719 nan 8.150 nan 0.000 0.460 147 G N -2.373 106.463 108.800 0.059 0.000 3.088 147 G HA2 0.389 4.349 3.960 -0.000 0.000 0.217 147 G HA3 0.389 4.349 3.960 -0.000 0.000 0.217 147 G C 1.037 175.955 174.900 0.031 0.000 1.159 147 G CA 0.539 45.657 45.100 0.030 0.000 0.760 147 G HN 1.504 nan 8.290 nan 0.000 0.550 148 G N -0.605 108.221 108.800 0.042 0.000 2.238 148 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 148 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 148 G C 1.453 176.376 174.900 0.039 0.000 0.996 148 G CA 0.935 46.061 45.100 0.044 0.000 0.632 148 G HN 1.038 nan 8.290 nan 0.000 0.503 149 A N 0.883 123.718 122.820 0.025 0.000 1.873 149 A HA 0.462 4.782 4.320 -0.000 0.000 0.215 149 A C 2.822 180.419 177.584 0.021 0.000 1.186 149 A CA 2.933 54.981 52.037 0.018 0.000 0.616 149 A CB -0.925 18.076 19.000 0.002 0.000 0.823 149 A HN 1.750 nan 8.150 nan 0.000 0.442 150 A N -0.757 122.077 122.820 0.024 0.000 1.933 150 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 150 A C 2.459 180.065 177.584 0.037 0.000 1.175 150 A CA 2.104 54.156 52.037 0.024 0.000 0.628 150 A CB -0.944 18.071 19.000 0.025 0.000 0.814 150 A HN 0.615 nan 8.150 nan 0.000 0.444 151 S N -0.292 115.437 115.700 0.049 0.000 2.383 151 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 151 S C 1.786 176.433 174.600 0.078 0.000 1.030 151 S CA 2.351 60.589 58.200 0.064 0.000 1.002 151 S CB -0.478 62.763 63.200 0.068 0.000 0.829 151 S HN 0.800 nan 8.310 nan 0.000 0.467 152 T N -1.945 112.653 114.554 0.073 0.000 3.092 152 T HA 0.320 4.670 4.350 -0.000 0.000 0.258 152 T C 0.307 175.043 174.700 0.060 0.000 1.031 152 T CA -0.307 61.852 62.100 0.098 0.000 0.925 152 T CB 0.370 69.305 68.868 0.112 0.000 1.036 152 T HN 0.149 nan 8.240 nan 0.000 0.544 153 T N 1.781 116.350 114.554 0.025 0.000 2.823 153 T HA 0.694 5.044 4.350 -0.000 0.000 0.279 153 T C 0.462 175.142 174.700 -0.033 0.000 0.998 153 T CA 0.290 62.377 62.100 -0.022 0.000 0.994 153 T CB 1.255 70.108 68.868 -0.025 0.000 0.960 153 T HN 0.773 nan 8.240 nan 0.000 0.448 154 G N 2.181 110.921 108.800 -0.099 0.000 2.352 154 G HA2 0.066 4.026 3.960 -0.000 0.000 0.324 154 G HA3 0.066 4.026 3.960 -0.000 0.000 0.324 154 G C -1.523 173.244 174.900 -0.222 0.000 1.249 154 G CA -1.014 44.032 45.100 -0.090 0.000 1.053 154 G HN 0.544 nan 8.290 nan 0.000 0.492 155 F N 0.547 120.381 119.950 -0.194 0.000 2.432 155 F HA 0.538 5.065 4.527 -0.000 0.000 0.329 155 F C 1.561 177.207 175.800 -0.258 0.000 1.076 155 F CA 0.258 58.012 58.000 -0.411 0.000 1.018 155 F CB 1.261 39.843 39.000 -0.697 0.000 1.201 155 F HN 0.742 nan 8.300 nan 0.000 0.489 156 W N -0.088 121.357 121.300 0.240 0.000 2.392 156 W HA -0.094 4.566 4.660 -0.000 0.000 0.279 156 W C 0.940 177.535 176.519 0.127 0.000 1.225 156 W CA 1.052 58.488 57.345 0.153 0.000 1.233 156 W CB -0.811 28.725 29.460 0.128 0.000 1.122 156 W HN 0.402 nan 8.180 nan 0.000 0.561 157 D N -0.384 119.962 120.400 -0.090 0.000 2.424 157 D HA 0.305 4.945 4.640 -0.000 0.000 0.220 157 D C 0.752 177.028 176.300 -0.040 0.000 1.150 157 D CA 0.067 54.074 54.000 0.012 0.000 0.831 157 D CB -0.267 40.546 40.800 0.022 0.000 0.981 157 D HN 0.159 nan 8.370 nan 0.000 0.500 158 G N 0.346 109.128 108.800 -0.029 0.000 3.140 158 G HA2 0.627 4.587 3.960 -0.000 0.000 0.271 158 G HA3 0.627 4.587 3.960 -0.000 0.000 0.271 158 G C -2.813 172.099 174.900 0.021 0.000 1.370 158 G CA -1.423 43.668 45.100 -0.015 0.000 1.014 158 G HN -0.045 nan 8.290 nan 0.000 0.541 159 P HA 0.373 nan 4.420 nan 0.000 0.276 159 P C -2.744 174.574 177.300 0.030 0.000 1.261 159 P CA -1.370 61.745 63.100 0.025 0.000 0.800 159 P CB 0.328 32.037 31.700 0.014 0.000 1.066 160 P HA 0.080 nan 4.420 nan 0.000 0.266 160 P C -0.552 176.759 177.300 0.018 0.000 1.193 160 P CA 0.492 63.611 63.100 0.032 0.000 0.770 160 P CB 0.229 31.950 31.700 0.035 0.000 0.836 161 L N 3.729 124.959 121.223 0.011 0.000 2.410 161 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 161 L C -0.378 176.489 176.870 -0.005 0.000 0.983 161 L CA -1.076 53.764 54.840 -0.000 0.000 0.822 161 L CB 2.219 44.273 42.059 -0.008 0.000 1.285 161 L HN 0.168 nan 8.230 nan 0.000 0.409 162 V N 1.928 121.838 119.914 -0.006 0.000 2.881 162 V HA 0.479 4.599 4.120 -0.000 0.000 0.303 162 V C 0.493 176.577 176.094 -0.018 0.000 1.070 162 V CA -0.412 61.884 62.300 -0.008 0.000 1.074 162 V CB 1.182 33.002 31.823 -0.005 0.000 1.012 162 V HN 0.868 nan 8.190 nan 0.000 0.482 163 S N 2.903 118.591 115.700 -0.019 0.000 2.562 163 S HA 0.597 5.067 4.470 -0.000 0.000 0.275 163 S C 1.347 175.933 174.600 -0.023 0.000 1.281 163 S CA -0.029 58.155 58.200 -0.027 0.000 1.045 163 S CB 1.473 64.656 63.200 -0.028 0.000 0.962 163 S HN 1.348 nan 8.310 nan 0.000 0.503 164 A N 2.227 125.030 122.820 -0.028 0.000 1.972 164 A HA 0.221 4.541 4.320 -0.000 0.000 0.219 164 A C 1.273 178.846 177.584 -0.019 0.000 1.169 164 A CA 1.150 53.171 52.037 -0.025 0.000 0.635 164 A CB -0.817 18.166 19.000 -0.028 0.000 0.810 164 A HN 0.987 nan 8.150 nan 0.000 0.446 165 A N -0.376 122.433 122.820 -0.018 0.000 2.462 165 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 165 A C 0.780 178.363 177.584 -0.002 0.000 1.076 165 A CA 0.235 52.266 52.037 -0.010 0.000 0.773 165 A CB -0.081 18.911 19.000 -0.013 0.000 1.010 165 A HN 1.355 nan 8.150 nan 0.000 0.493 166 A N 2.962 125.787 122.820 0.008 0.000 3.048 166 A HA 0.405 4.725 4.320 -0.000 0.000 0.264 166 A C 1.054 178.643 177.584 0.008 0.000 1.796 166 A CA -0.312 51.734 52.037 0.015 0.000 1.445 166 A CB -0.938 18.080 19.000 0.031 0.000 1.074 166 A HN 0.842 nan 8.150 nan 0.000 0.621 167 L N 0.421 121.643 121.223 -0.001 0.000 2.131 167 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 167 L C 2.520 179.372 176.870 -0.030 0.000 1.092 167 L CA 1.535 56.369 54.840 -0.011 0.000 0.759 167 L CB -0.315 41.734 42.059 -0.017 0.000 0.903 167 L HN 0.638 nan 8.230 nan 0.000 0.435 168 G N -1.389 107.393 108.800 -0.030 0.000 2.595 168 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.213 168 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.213 168 G C 0.882 175.752 174.900 -0.051 0.000 1.141 168 G CA 0.183 45.249 45.100 -0.056 0.000 0.806 168 G HN 0.228 nan 8.290 nan 0.000 0.530 169 D N 0.248 120.639 120.400 -0.016 0.000 2.799 169 D HA 0.104 4.744 4.640 -0.000 0.000 0.267 169 D C 2.687 178.978 176.300 -0.015 0.000 1.468 169 D CA 0.604 54.597 54.000 -0.011 0.000 1.077 169 D CB -0.427 40.396 40.800 0.038 0.000 1.065 169 D HN 0.020 nan 8.370 nan 0.000 0.359 170 S N 0.861 116.564 115.700 0.005 0.000 2.383 170 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 170 S C 1.653 176.261 174.600 0.013 0.000 1.030 170 S CA 1.338 59.537 58.200 -0.001 0.000 1.002 170 S CB -0.396 62.812 63.200 0.014 0.000 0.829 170 S HN 0.237 nan 8.310 nan 0.000 0.467 171 N N 1.190 119.909 118.700 0.032 0.000 2.069 171 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 171 N C 1.560 177.159 175.510 0.149 0.000 1.031 171 N CA 2.191 55.296 53.050 0.092 0.000 0.852 171 N CB -0.664 37.864 38.487 0.070 0.000 1.018 171 N HN 0.284 nan 8.380 nan 0.000 0.423 172 T N -1.113 113.459 114.554 0.029 0.000 2.746 172 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 172 T C 1.778 176.483 174.700 0.007 0.000 1.039 172 T CA 1.355 63.449 62.100 -0.011 0.000 1.142 172 T CB -1.015 67.801 68.868 -0.087 0.000 0.866 172 T HN 0.481 nan 8.240 nan 0.000 0.444 173 G N 1.671 110.456 108.800 -0.025 0.000 2.440 173 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 173 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 173 G C 1.515 176.395 174.900 -0.034 0.000 1.154 173 G CA 0.760 45.827 45.100 -0.055 0.000 0.767 173 G HN 0.296 nan 8.290 nan 0.000 0.552 174 M N 0.238 119.837 119.600 -0.002 0.000 2.175 174 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 174 M C 2.158 178.428 176.300 -0.050 0.000 1.063 174 M CA 0.853 56.137 55.300 -0.028 0.000 1.119 174 M CB -1.429 31.151 32.600 -0.034 0.000 1.377 174 M HN 0.333 nan 8.290 nan 0.000 0.415 175 H N -0.502 118.543 119.070 -0.041 0.000 2.353 175 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 175 H C 2.164 177.460 175.328 -0.054 0.000 1.090 175 H CA 1.497 57.520 56.048 -0.042 0.000 1.327 175 H CB -0.199 29.533 29.762 -0.050 0.000 1.383 175 H HN 0.213 nan 8.280 nan 0.000 0.508 176 L N 1.025 122.271 121.223 0.038 0.000 2.046 176 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 176 L C 2.433 179.279 176.870 -0.039 0.000 1.077 176 L CA 1.044 55.863 54.840 -0.034 0.000 0.747 176 L CB -0.678 41.331 42.059 -0.084 0.000 0.896 176 L HN 0.107 nan 8.230 nan 0.000 0.432 177 L N -0.325 120.877 121.223 -0.035 0.000 2.042 177 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 177 L C 2.354 179.231 176.870 0.013 0.000 1.076 177 L CA 1.955 56.784 54.840 -0.018 0.000 0.749 177 L CB -0.621 41.425 42.059 -0.021 0.000 0.893 177 L HN 0.324 nan 8.230 nan 0.000 0.432 178 I N -0.441 120.127 120.570 -0.003 0.000 2.163 178 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 178 I C 2.482 178.599 176.117 -0.001 0.000 1.085 178 I CA 1.524 62.822 61.300 -0.003 0.000 1.347 178 I CB -1.130 36.841 38.000 -0.050 0.000 1.044 178 I HN 0.454 nan 8.210 nan 0.000 0.408 179 G N 0.817 109.610 108.800 -0.012 0.000 2.418 179 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 179 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 179 G C 1.694 176.585 174.900 -0.016 0.000 1.158 179 G CA 0.469 45.557 45.100 -0.020 0.000 0.771 179 G HN 0.274 nan 8.290 nan 0.000 0.545 180 L N -0.113 121.099 121.223 -0.018 0.000 2.046 180 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 180 L C 2.897 179.780 176.870 0.021 0.000 1.077 180 L CA 0.571 55.406 54.840 -0.008 0.000 0.747 180 L CB -0.428 41.622 42.059 -0.015 0.000 0.896 180 L HN 0.185 nan 8.230 nan 0.000 0.432 181 L N -0.372 120.873 121.223 0.036 0.000 2.056 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 181 L C 2.914 179.804 176.870 0.033 0.000 1.078 181 L CA 1.064 55.934 54.840 0.048 0.000 0.749 181 L CB -0.766 41.338 42.059 0.074 0.000 0.901 181 L HN 0.224 nan 8.230 nan 0.000 0.433 182 A N 0.197 123.030 122.820 0.023 0.000 1.933 182 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 182 A C 2.522 180.134 177.584 0.046 0.000 1.175 182 A CA 1.752 53.797 52.037 0.015 0.000 0.628 182 A CB -0.644 18.351 19.000 -0.009 0.000 0.814 182 A HN 0.401 nan 8.150 nan 0.000 0.444 183 A N -0.420 122.432 122.820 0.053 0.000 1.969 183 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 183 A C 2.134 179.773 177.584 0.091 0.000 1.169 183 A CA 1.325 53.417 52.037 0.092 0.000 0.635 183 A CB -0.521 18.510 19.000 0.052 0.000 0.810 183 A HN 0.469 nan 8.150 nan 0.000 0.445 184 L N -0.789 120.469 121.223 0.059 0.000 2.046 184 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 184 L C 2.530 179.433 176.870 0.054 0.000 1.077 184 L CA 1.026 55.894 54.840 0.047 0.000 0.747 184 L CB -0.480 41.597 42.059 0.031 0.000 0.896 184 L HN 0.374 nan 8.230 nan 0.000 0.432 185 L N -1.321 119.937 121.223 0.059 0.000 2.056 185 L HA -0.263 4.077 4.340 -0.000 0.000 0.207 185 L C 2.599 179.540 176.870 0.118 0.000 1.078 185 L CA 1.317 56.193 54.840 0.060 0.000 0.749 185 L CB -0.677 41.404 42.059 0.036 0.000 0.901 185 L HN 0.326 nan 8.230 nan 0.000 0.433 186 H N -0.024 119.051 119.070 0.009 0.000 2.353 186 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 186 H C 2.509 177.848 175.328 0.018 0.000 1.090 186 H CA 1.312 57.368 56.048 0.013 0.000 1.327 186 H CB 0.302 30.074 29.762 0.016 0.000 1.383 186 H HN 0.152 nan 8.280 nan 0.000 0.508 187 R N 1.002 121.543 120.500 0.068 0.000 2.152 187 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 187 R C 1.829 178.130 176.300 0.001 0.000 1.117 187 R CA 1.594 57.689 56.100 -0.008 0.000 0.981 187 R CB 0.025 30.335 30.300 0.016 0.000 0.870 187 R HN 0.525 nan 8.270 nan 0.000 0.451 188 E N 0.187 120.403 120.200 0.027 0.000 2.160 188 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 188 E C 1.719 178.330 176.600 0.019 0.000 0.991 188 E CA 1.512 57.924 56.400 0.020 0.000 0.810 188 E CB 0.106 29.821 29.700 0.024 0.000 0.742 188 E HN 0.439 nan 8.360 nan 0.000 0.466 189 K N -0.243 120.177 120.400 0.034 0.000 2.168 189 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 189 K C 2.348 178.943 176.600 -0.009 0.000 1.049 189 K CA 1.476 57.783 56.287 0.033 0.000 0.974 189 K CB 0.113 32.671 32.500 0.097 0.000 0.792 189 K HN 0.120 nan 8.250 nan 0.000 0.463 190 T N -2.637 111.874 114.554 -0.072 0.000 3.051 190 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 190 T C 1.611 176.274 174.700 -0.063 0.000 1.085 190 T CA 0.572 62.609 62.100 -0.104 0.000 1.109 190 T CB 0.257 68.981 68.868 -0.240 0.000 0.921 190 T HN 0.334 nan 8.240 nan 0.000 0.488 191 G N 1.676 110.448 108.800 -0.046 0.000 2.189 191 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 191 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 191 G C 0.133 175.019 174.900 -0.024 0.000 0.975 191 G CA 0.229 45.313 45.100 -0.027 0.000 0.644 191 G HN 0.724 nan 8.290 nan 0.000 0.537 192 R N -0.310 120.167 120.500 -0.038 0.000 2.803 192 R HA 0.606 4.946 4.340 -0.000 0.000 0.276 192 R C 0.846 177.156 176.300 0.018 0.000 0.978 192 R CA -0.339 55.757 56.100 -0.008 0.000 0.939 192 R CB 1.546 31.840 30.300 -0.010 0.000 1.179 192 R HN 0.239 nan 8.270 nan 0.000 0.472 193 G N 0.267 109.119 108.800 0.086 0.000 2.535 193 G HA2 0.374 4.334 3.960 -0.000 0.000 0.282 193 G HA3 0.374 4.334 3.960 -0.000 0.000 0.282 193 G C -0.709 174.325 174.900 0.224 0.000 1.350 193 G CA -0.113 45.076 45.100 0.149 0.000 1.039 193 G HN 0.627 nan 8.290 nan 0.000 0.509 194 Q N -2.309 117.635 119.800 0.240 0.000 2.804 194 Q HA 0.397 4.737 4.340 -0.000 0.000 0.302 194 Q C -1.276 174.546 176.000 -0.296 0.000 0.885 194 Q CA -1.022 54.886 55.803 0.175 0.000 0.759 194 Q CB 1.245 30.045 28.738 0.103 0.000 1.465 194 Q HN 0.543 nan 8.270 nan 0.000 0.432 195 R N 0.846 120.934 120.500 -0.688 0.000 2.312 195 R HA 0.619 4.959 4.340 -0.000 0.000 0.311 195 R C -1.412 174.631 176.300 -0.428 0.000 1.004 195 R CA -0.406 55.165 56.100 -0.881 0.000 0.902 195 R CB 1.559 31.019 30.300 -1.399 0.000 1.073 195 R HN 0.474 nan 8.270 nan 0.000 0.457 196 V N 4.033 123.722 119.914 -0.375 0.000 2.409 196 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 196 V C -0.098 175.817 176.094 -0.298 0.000 1.020 196 V CA -0.693 61.456 62.300 -0.253 0.000 0.848 196 V CB 1.628 33.345 31.823 -0.177 0.000 0.990 196 V HN 0.976 nan 8.190 nan 0.000 0.430 197 T N 2.551 116.972 114.554 -0.222 0.000 2.885 197 T HA 0.862 5.212 4.350 -0.000 0.000 0.285 197 T C -0.748 173.867 174.700 -0.141 0.000 1.019 197 T CA -0.755 61.221 62.100 -0.208 0.000 1.010 197 T CB 2.008 70.775 68.868 -0.168 0.000 1.022 197 T HN 0.457 nan 8.240 nan 0.000 0.466 198 M N 3.367 122.883 119.600 -0.140 0.000 2.267 198 M HA 0.523 5.003 4.480 -0.000 0.000 0.289 198 M C -0.458 175.769 176.300 -0.122 0.000 1.043 198 M CA -0.475 54.759 55.300 -0.110 0.000 0.928 198 M CB 2.128 34.673 32.600 -0.091 0.000 1.613 198 M HN 0.950 nan 8.290 nan 0.000 0.450 199 S N 4.347 119.976 115.700 -0.119 0.000 2.617 199 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 199 S C 0.858 175.341 174.600 -0.196 0.000 1.189 199 S CA -0.705 57.407 58.200 -0.146 0.000 1.036 199 S CB 1.079 64.214 63.200 -0.107 0.000 1.014 199 S HN 0.899 nan 8.310 nan 0.000 0.522 200 M N 1.372 120.822 119.600 -0.251 0.000 2.175 200 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 200 M C 2.531 178.674 176.300 -0.261 0.000 1.063 200 M CA 1.545 56.693 55.300 -0.254 0.000 1.119 200 M CB -0.481 31.954 32.600 -0.274 0.000 1.377 200 M HN 0.928 nan 8.290 nan 0.000 0.415 201 Q N 0.776 120.378 119.800 -0.329 0.000 2.061 201 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 201 Q C 1.254 177.177 176.000 -0.128 0.000 0.984 201 Q CA 1.808 57.487 55.803 -0.206 0.000 0.846 201 Q CB 0.032 28.692 28.738 -0.131 0.000 0.902 201 Q HN 0.428 nan 8.270 nan 0.000 0.421 202 D N -0.050 120.270 120.400 -0.135 0.000 2.144 202 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 202 D C 1.673 177.836 176.300 -0.229 0.000 0.978 202 D CA 1.219 55.141 54.000 -0.131 0.000 0.833 202 D CB -0.206 40.526 40.800 -0.113 0.000 0.961 202 D HN 0.407 nan 8.370 nan 0.000 0.470 203 A N 0.500 123.130 122.820 -0.317 0.000 1.902 203 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 203 A C 2.508 179.907 177.584 -0.308 0.000 1.181 203 A CA 1.185 52.903 52.037 -0.531 0.000 0.623 203 A CB -0.709 18.045 19.000 -0.410 0.000 0.818 203 A HN 0.142 nan 8.150 nan 0.000 0.443 204 V N -0.220 119.587 119.914 -0.178 0.000 2.295 204 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 204 V C 2.488 178.540 176.094 -0.070 0.000 1.049 204 V CA 1.910 64.151 62.300 -0.097 0.000 1.024 204 V CB -0.832 30.948 31.823 -0.072 0.000 0.648 204 V HN 0.586 nan 8.190 nan 0.000 0.447 205 L N 1.095 122.274 121.223 -0.072 0.000 2.042 205 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 205 L C 2.162 179.012 176.870 -0.033 0.000 1.076 205 L CA 2.330 57.148 54.840 -0.037 0.000 0.749 205 L CB -1.156 40.886 42.059 -0.029 0.000 0.893 205 L HN 0.407 nan 8.230 nan 0.000 0.432 206 N N -0.449 118.212 118.700 -0.066 0.000 2.104 206 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 206 N C 1.736 177.262 175.510 0.026 0.000 1.024 206 N CA 1.822 54.864 53.050 -0.013 0.000 0.853 206 N CB -0.321 38.168 38.487 0.003 0.000 1.008 206 N HN 0.482 nan 8.380 nan 0.000 0.424 207 L N -0.799 120.433 121.223 0.016 0.000 2.376 207 L HA -0.027 4.313 4.340 -0.000 0.000 0.219 207 L C 1.050 177.929 176.870 0.015 0.000 1.133 207 L CA 0.329 55.186 54.840 0.029 0.000 0.816 207 L CB -0.163 41.914 42.059 0.029 0.000 0.933 207 L HN 0.297 nan 8.230 nan 0.000 0.449 208 C N -0.724 118.582 119.300 0.009 0.000 2.614 208 C HA 0.085 4.545 4.460 -0.000 0.000 0.299 208 C C 2.517 177.521 174.990 0.022 0.000 1.293 208 C CA -0.502 58.526 59.018 0.017 0.000 1.713 208 C CB -1.149 26.601 27.740 0.017 0.000 1.890 208 C HN 0.439 nan 8.230 nan 0.000 0.602 209 R N 1.079 121.591 120.500 0.020 0.000 2.103 209 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 209 R C 2.082 178.396 176.300 0.023 0.000 1.142 209 R CA 1.877 57.989 56.100 0.019 0.000 0.960 209 R CB -0.407 29.904 30.300 0.019 0.000 0.858 209 R HN 0.417 nan 8.270 nan 0.000 0.439 210 V N 1.180 121.112 119.914 0.029 0.000 2.490 210 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 210 V C 1.654 177.783 176.094 0.058 0.000 1.061 210 V CA 1.751 64.075 62.300 0.039 0.000 1.064 210 V CB -0.231 31.616 31.823 0.040 0.000 0.670 210 V HN 0.316 nan 8.190 nan 0.000 0.461 211 K N -0.341 120.096 120.400 0.062 0.000 2.296 211 K HA 0.054 4.374 4.320 -0.000 0.000 0.200 211 K C 1.994 178.620 176.600 0.044 0.000 1.048 211 K CA 0.874 57.209 56.287 0.079 0.000 0.966 211 K CB -0.483 32.069 32.500 0.087 0.000 0.754 211 K HN 0.445 nan 8.250 nan 0.000 0.466 212 L N 1.039 122.279 121.223 0.028 0.000 2.109 212 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 212 L C 2.708 179.577 176.870 -0.002 0.000 1.086 212 L CA 0.990 55.837 54.840 0.011 0.000 0.760 212 L CB -0.155 41.909 42.059 0.010 0.000 0.910 212 L HN 0.166 nan 8.230 nan 0.000 0.437 213 R N 0.177 120.679 120.500 0.003 0.000 2.094 213 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 213 R C 1.718 178.001 176.300 -0.028 0.000 1.137 213 R CA 2.338 58.433 56.100 -0.009 0.000 0.943 213 R CB -0.292 30.011 30.300 0.005 0.000 0.850 213 R HN 0.386 nan 8.270 nan 0.000 0.433 214 D N 0.114 120.508 120.400 -0.010 0.000 2.144 214 D HA -0.182 4.458 4.640 -0.000 0.000 0.199 214 D C 1.916 178.151 176.300 -0.109 0.000 0.984 214 D CA 1.112 55.079 54.000 -0.056 0.000 0.834 214 D CB -0.320 40.481 40.800 0.002 0.000 0.955 214 D HN 0.260 nan 8.370 nan 0.000 0.465 215 Q N 0.904 120.666 119.800 -0.062 0.000 2.084 215 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 215 Q C 1.955 177.904 176.000 -0.084 0.000 0.978 215 Q CA 1.547 57.311 55.803 -0.065 0.000 0.844 215 Q CB -0.176 28.547 28.738 -0.025 0.000 0.898 215 Q HN 0.352 nan 8.270 nan 0.000 0.426 216 Q N -0.671 119.085 119.800 -0.074 0.000 2.079 216 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 216 Q C 2.196 178.123 176.000 -0.121 0.000 0.974 216 Q CA 1.327 57.082 55.803 -0.080 0.000 0.840 216 Q CB -0.060 28.642 28.738 -0.060 0.000 0.898 216 Q HN 0.324 nan 8.270 nan 0.000 0.430 217 R N 0.236 120.647 120.500 -0.148 0.000 2.073 217 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 217 R C 2.291 178.413 176.300 -0.297 0.000 1.134 217 R CA 1.168 57.136 56.100 -0.219 0.000 0.952 217 R CB -0.467 29.696 30.300 -0.228 0.000 0.850 217 R HN 0.159 nan 8.270 nan 0.000 0.433 218 L N 1.481 122.532 121.223 -0.286 0.000 2.046 218 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 218 L C 1.320 178.065 176.870 -0.209 0.000 1.077 218 L CA 1.941 56.597 54.840 -0.305 0.000 0.747 218 L CB -0.472 41.436 42.059 -0.252 0.000 0.896 218 L HN 0.085 nan 8.230 nan 0.000 0.432 219 D N -0.406 119.907 120.400 -0.145 0.000 2.144 219 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 219 D C 2.152 178.387 176.300 -0.109 0.000 0.984 219 D CA 1.498 55.439 54.000 -0.099 0.000 0.834 219 D CB 0.038 40.795 40.800 -0.072 0.000 0.955 219 D HN 0.386 nan 8.370 nan 0.000 0.465 220 K N -0.069 120.246 120.400 -0.141 0.000 2.076 220 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 220 K C 2.020 178.521 176.600 -0.165 0.000 1.051 220 K CA 0.652 56.859 56.287 -0.134 0.000 0.949 220 K CB 0.150 32.567 32.500 -0.137 0.000 0.726 220 K HN 0.066 nan 8.250 nan 0.000 0.443 221 L N -1.891 119.163 121.223 -0.281 0.000 2.425 221 L HA 0.296 4.636 4.340 -0.000 0.000 0.215 221 L C 1.298 177.986 176.870 -0.304 0.000 1.065 221 L CA 0.441 55.037 54.840 -0.406 0.000 0.842 221 L CB 0.427 41.956 42.059 -0.884 0.000 1.033 221 L HN 0.551 nan 8.230 nan 0.000 0.474 222 G N 0.153 108.788 108.800 -0.274 0.000 2.176 222 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 222 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 222 G C 0.021 174.846 174.900 -0.125 0.000 0.979 222 G CA 0.407 45.447 45.100 -0.101 0.000 0.641 222 G HN 0.461 nan 8.290 nan 0.000 0.530 223 Y N -2.438 117.603 120.300 -0.432 0.000 2.656 223 Y HA 0.757 5.307 4.550 -0.000 0.000 0.334 223 Y C -0.902 174.446 175.900 -0.921 0.000 1.179 223 Y CA -2.137 55.422 58.100 -0.903 0.000 1.050 223 Y CB 1.014 39.288 38.460 -0.311 0.000 1.308 223 Y HN 0.144 nan 8.280 nan 0.000 0.456 224 L N 2.689 123.284 121.223 -1.046 0.000 2.377 224 L HA 0.384 4.724 4.340 -0.000 0.000 0.270 224 L C 0.770 177.542 176.870 -0.164 0.000 0.991 224 L CA -0.529 53.991 54.840 -0.534 0.000 0.851 224 L CB 1.857 43.517 42.059 -0.665 0.000 1.218 224 L HN 0.951 nan 8.230 nan 0.000 0.420 225 E N 1.942 121.990 120.200 -0.253 0.000 2.268 225 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 225 E C 1.029 177.570 176.600 -0.098 0.000 0.995 225 E CA 1.141 57.216 56.400 -0.542 0.000 0.836 225 E CB 0.232 29.714 29.700 -0.363 0.000 0.763 225 E HN 0.702 nan 8.360 nan 0.000 0.491 226 E N 0.374 120.643 120.200 0.115 0.000 2.481 226 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 226 E C -0.387 176.385 176.600 0.287 0.000 1.027 226 E CA -0.301 56.205 56.400 0.176 0.000 0.900 226 E CB -0.223 29.560 29.700 0.138 0.000 0.993 226 E HN 0.239 nan 8.360 nan 0.000 0.482 227 Y N 1.588 122.018 120.300 0.216 0.000 2.326 227 Y HA 0.207 4.757 4.550 -0.000 0.000 0.333 227 Y C -1.290 174.758 175.900 0.248 0.000 1.240 227 Y CA -2.081 56.189 58.100 0.284 0.000 1.365 227 Y CB 0.712 39.422 38.460 0.415 0.000 1.289 227 Y HN -0.120 nan 8.280 nan 0.000 0.548 228 P HA -0.196 nan 4.420 nan 0.000 0.217 228 P C 0.752 178.020 177.300 -0.055 0.000 1.148 228 P CA 1.640 64.832 63.100 0.155 0.000 0.828 228 P CB 0.285 31.989 31.700 0.006 0.000 0.783 229 Q N -2.802 116.926 119.800 -0.119 0.000 2.436 229 Q HA -0.059 4.281 4.340 -0.000 0.000 0.209 229 Q C 0.372 176.302 176.000 -0.118 0.000 0.965 229 Q CA 0.620 56.205 55.803 -0.363 0.000 0.910 229 Q CB -0.572 27.660 28.738 -0.843 0.000 0.980 229 Q HN 0.365 nan 8.270 nan 0.000 0.491 230 Y N 1.053 121.413 120.300 0.100 0.000 2.342 230 Y HA 0.293 4.843 4.550 -0.000 0.000 0.334 230 Y C -1.973 173.939 175.900 0.021 0.000 1.067 230 Y CA -2.660 55.552 58.100 0.186 0.000 1.128 230 Y CB 1.580 40.241 38.460 0.335 0.000 1.200 230 Y HN -0.062 nan 8.280 nan 0.000 0.464 231 P HA 0.137 nan 4.420 nan 0.000 0.274 231 P C -0.350 176.717 177.300 -0.389 0.000 1.352 231 P CA 0.494 63.040 63.100 -0.924 0.000 0.947 231 P CB 0.655 31.647 31.700 -1.180 0.000 1.437 232 N N -0.038 118.509 118.700 -0.255 0.000 2.280 232 N HA 0.092 4.832 4.740 -0.000 0.000 0.192 232 N C 1.163 176.571 175.510 -0.171 0.000 1.109 232 N CA 0.391 53.329 53.050 -0.187 0.000 0.855 232 N CB 0.568 38.965 38.487 -0.151 0.000 0.974 232 N HN 0.179 nan 8.380 nan 0.000 0.482 233 G N -0.259 108.415 108.800 -0.210 0.000 2.795 233 G HA2 0.526 4.486 3.960 -0.000 0.000 0.267 233 G HA3 0.526 4.486 3.960 -0.000 0.000 0.267 233 G C -0.478 174.276 174.900 -0.243 0.000 1.362 233 G CA -0.221 44.728 45.100 -0.252 0.000 1.048 233 G HN 0.135 nan 8.290 nan 0.000 0.547 234 T N -2.590 111.787 114.554 -0.295 0.000 2.916 234 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 234 T C -1.196 173.287 174.700 -0.361 0.000 1.055 234 T CA -0.650 61.335 62.100 -0.192 0.000 1.009 234 T CB 1.824 70.654 68.868 -0.064 0.000 1.118 234 T HN 0.205 nan 8.240 nan 0.000 0.497 235 F N 0.051 120.032 119.950 0.051 0.000 2.492 235 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 235 F C 1.057 176.880 175.800 0.039 0.000 1.079 235 F CA -0.437 57.591 58.000 0.047 0.000 0.967 235 F CB 2.121 41.152 39.000 0.052 0.000 1.169 235 F HN 1.023 nan 8.300 nan 0.000 0.472 236 G N 0.250 109.175 108.800 0.209 0.000 2.736 236 G HA2 0.237 4.197 3.960 -0.000 0.000 0.229 236 G HA3 0.237 4.197 3.960 -0.000 0.000 0.229 236 G C -0.104 174.868 174.900 0.120 0.000 1.380 236 G CA -0.374 44.806 45.100 0.133 0.000 1.040 236 G HN 0.617 nan 8.290 nan 0.000 0.568 237 D N -1.044 119.403 120.400 0.079 0.000 2.349 237 D HA 0.357 4.996 4.640 -0.000 0.000 0.215 237 D C 0.837 177.161 176.300 0.041 0.000 1.016 237 D CA 0.481 54.512 54.000 0.051 0.000 0.870 237 D CB 0.212 41.034 40.800 0.037 0.000 0.917 237 D HN 0.481 nan 8.370 nan 0.000 0.524 238 A N 0.189 123.046 122.820 0.062 0.000 2.374 238 A HA 0.579 4.899 4.320 -0.000 0.000 0.317 238 A C -0.339 177.287 177.584 0.070 0.000 1.094 238 A CA -0.838 51.232 52.037 0.054 0.000 0.765 238 A CB 1.755 20.792 19.000 0.061 0.000 1.268 238 A HN 0.008 nan 8.150 nan 0.000 0.438 239 V N 3.852 123.793 119.914 0.044 0.000 2.584 239 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 239 V C -1.455 174.726 176.094 0.146 0.000 1.035 239 V CA 0.063 62.391 62.300 0.047 0.000 1.172 239 V CB -0.122 31.734 31.823 0.054 0.000 0.896 239 V HN 0.864 nan 8.190 nan 0.000 0.486 240 P HA 0.397 nan 4.420 nan 0.000 0.284 240 P C -0.661 176.859 177.300 0.367 0.000 1.287 240 P CA -1.017 62.248 63.100 0.275 0.000 0.824 240 P CB 1.077 32.942 31.700 0.275 0.000 1.180 241 R N -0.705 119.979 120.500 0.308 0.000 2.543 241 R HA 0.429 4.769 4.340 -0.000 0.000 0.277 241 R C 1.210 177.745 176.300 0.391 0.000 1.074 241 R CA 0.151 56.410 56.100 0.265 0.000 1.076 241 R CB 0.052 30.449 30.300 0.161 0.000 0.993 241 R HN 0.665 nan 8.270 nan 0.000 0.459 242 G N 1.134 110.079 108.800 0.242 0.000 3.863 242 G HA2 0.344 4.304 3.960 -0.000 0.000 0.290 242 G HA3 0.344 4.304 3.960 -0.000 0.000 0.290 242 G C 0.728 175.746 174.900 0.197 0.000 1.018 242 G CA 0.200 45.481 45.100 0.302 0.000 0.824 242 G HN 0.943 nan 8.290 nan 0.000 0.507 243 G N 1.494 110.087 108.800 -0.346 0.000 2.591 243 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.298 243 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.298 243 G C 0.659 175.059 174.900 -0.834 0.000 1.195 243 G CA 0.344 44.654 45.100 -1.316 0.000 0.989 243 G HN 0.350 nan 8.290 nan 0.000 0.551 244 N N 2.402 120.414 118.700 -1.147 0.000 2.320 244 N HA 0.497 5.237 4.740 -0.000 0.000 0.237 244 N C 0.901 176.228 175.510 -0.305 0.000 1.129 244 N CA 0.772 53.284 53.050 -0.897 0.000 0.854 244 N CB 0.278 37.998 38.487 -1.278 0.000 1.083 244 N HN 0.920 nan 8.380 nan 0.000 0.504 245 A N -0.403 122.462 122.820 0.075 0.000 2.386 245 A HA 0.439 4.759 4.320 -0.000 0.000 0.246 245 A C 1.667 179.367 177.584 0.192 0.000 1.089 245 A CA 0.285 52.526 52.037 0.340 0.000 0.790 245 A CB -0.070 19.080 19.000 0.249 0.000 1.042 245 A HN 0.272 nan 8.150 nan 0.000 0.497 246 G N -0.377 108.563 108.800 0.232 0.000 2.462 246 G HA2 0.301 4.261 3.960 -0.000 0.000 0.220 246 G HA3 0.301 4.261 3.960 -0.000 0.000 0.220 246 G C 1.373 176.297 174.900 0.041 0.000 1.121 246 G CA 1.230 46.442 45.100 0.186 0.000 0.758 246 G HN 2.287 nan 8.290 nan 0.000 0.559 247 G N -0.323 108.470 108.800 -0.012 0.000 2.591 247 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.298 247 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.298 247 G C 1.411 176.319 174.900 0.013 0.000 1.195 247 G CA 0.805 45.888 45.100 -0.029 0.000 0.989 247 G HN 1.231 nan 8.290 nan 0.000 0.551 248 G N 1.058 109.861 108.800 0.005 0.000 2.509 248 G HA2 0.437 4.397 3.960 -0.000 0.000 0.218 248 G HA3 0.437 4.397 3.960 -0.000 0.000 0.218 248 G C 1.098 176.009 174.900 0.019 0.000 1.124 248 G CA 1.564 46.673 45.100 0.016 0.000 0.776 248 G HN 1.537 nan 8.290 nan 0.000 0.547 249 G N -1.132 107.678 108.800 0.016 0.000 2.531 249 G HA2 0.461 4.421 3.960 -0.000 0.000 0.281 249 G HA3 0.461 4.421 3.960 -0.000 0.000 0.281 249 G C -0.064 174.880 174.900 0.074 0.000 1.382 249 G CA -0.501 44.620 45.100 0.036 0.000 1.045 249 G HN 0.144 nan 8.290 nan 0.000 0.533 250 Q N -0.149 119.712 119.800 0.100 0.000 2.396 250 Q HA 0.216 4.556 4.340 -0.000 0.000 0.221 250 Q C -2.110 174.000 176.000 0.184 0.000 1.025 250 Q CA -1.241 54.636 55.803 0.124 0.000 0.946 250 Q CB 0.572 29.382 28.738 0.120 0.000 1.224 250 Q HN 0.168 nan 8.270 nan 0.000 0.539 251 P HA 0.111 nan 4.420 nan 0.000 0.265 251 P C -0.516 177.020 177.300 0.394 0.000 1.187 251 P CA 0.393 63.642 63.100 0.249 0.000 0.766 251 P CB 0.445 32.241 31.700 0.160 0.000 0.820 252 G N 0.888 109.977 108.800 0.482 0.000 2.488 252 G HA2 0.518 4.478 3.960 -0.000 0.000 0.301 252 G HA3 0.518 4.478 3.960 -0.000 0.000 0.301 252 G C -2.504 172.387 174.900 -0.015 0.000 1.339 252 G CA -0.502 44.808 45.100 0.351 0.000 0.803 252 G HN 0.529 nan 8.290 nan 0.000 0.482 253 W N -0.551 120.136 121.300 -1.022 0.000 3.059 253 W HA 0.433 5.093 4.660 -0.000 0.000 0.329 253 W C -1.553 174.476 176.519 -0.816 0.000 1.246 253 W CA -0.721 56.072 57.345 -0.919 0.000 1.190 253 W CB 1.405 30.007 29.460 -1.430 0.000 1.423 253 W HN 0.391 nan 8.180 nan 0.000 0.571 254 I N 4.861 125.064 120.570 -0.611 0.000 2.352 254 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 254 I C -0.021 176.096 176.117 -0.001 0.000 1.036 254 I CA -0.310 60.842 61.300 -0.247 0.000 1.336 254 I CB 0.387 38.225 38.000 -0.270 0.000 1.407 254 I HN 0.146 nan 8.210 nan 0.000 0.497 255 L N 6.539 127.830 121.223 0.113 0.000 2.329 255 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 255 L C 0.335 177.284 176.870 0.132 0.000 1.014 255 L CA -1.069 53.855 54.840 0.140 0.000 0.814 255 L CB 1.619 43.717 42.059 0.066 0.000 1.257 255 L HN 0.458 nan 8.230 nan 0.000 0.424 256 K N 1.328 121.679 120.400 -0.080 0.000 2.448 256 K HA 0.240 4.560 4.320 -0.000 0.000 0.278 256 K C -0.659 175.776 176.600 -0.274 0.000 1.009 256 K CA -0.229 55.773 56.287 -0.475 0.000 0.995 256 K CB 0.566 32.521 32.500 -0.908 0.000 0.917 256 K HN 0.513 nan 8.250 nan 0.000 0.481 257 C N 1.670 120.824 119.300 -0.243 0.000 2.710 257 C HA 0.317 4.777 4.460 -0.000 0.000 0.367 257 C C 0.132 175.135 174.990 0.022 0.000 1.315 257 C CA -1.049 57.910 59.018 -0.098 0.000 1.764 257 C CB 1.191 28.884 27.740 -0.078 0.000 2.182 257 C HN 0.771 nan 8.230 nan 0.000 0.491 258 K N 0.400 120.800 120.400 -0.001 0.000 2.466 258 K HA 0.322 4.642 4.320 -0.000 0.000 0.278 258 K C 0.993 177.593 176.600 -0.001 0.000 1.048 258 K CA 1.487 57.783 56.287 0.016 0.000 1.088 258 K CB -0.387 32.101 32.500 -0.020 0.000 0.884 258 K HN 1.135 nan 8.250 nan 0.000 0.478 259 G N 4.559 113.331 108.800 -0.048 0.000 2.192 259 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.193 259 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.193 259 G C 0.601 175.403 174.900 -0.162 0.000 0.999 259 G CA 0.188 45.222 45.100 -0.110 0.000 0.659 259 G HN 0.862 nan 8.290 nan 0.000 0.503 260 W N 2.078 123.268 121.300 -0.183 0.000 2.392 260 W HA -0.024 4.636 4.660 -0.000 0.000 0.279 260 W C 1.549 178.019 176.519 -0.083 0.000 1.225 260 W CA 1.563 58.758 57.345 -0.250 0.000 1.233 260 W CB -0.713 28.446 29.460 -0.501 0.000 1.122 260 W HN 0.496 nan 8.180 nan 0.000 0.561 261 E N 1.486 121.061 120.200 -1.043 0.000 2.208 261 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 261 E C 1.767 178.164 176.600 -0.338 0.000 0.988 261 E CA 2.044 57.899 56.400 -0.909 0.000 0.828 261 E CB -1.012 28.006 29.700 -1.136 0.000 0.763 261 E HN 0.396 nan 8.360 nan 0.000 0.478 262 T N -2.318 112.092 114.554 -0.240 0.000 2.971 262 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 262 T C 0.202 174.883 174.700 -0.032 0.000 1.022 262 T CA -0.033 61.999 62.100 -0.114 0.000 0.980 262 T CB 0.337 69.136 68.868 -0.114 0.000 1.044 262 T HN -0.048 nan 8.240 nan 0.000 0.501 263 D N 2.609 123.008 120.400 -0.002 0.000 2.440 263 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 263 D C -1.895 174.500 176.300 0.159 0.000 1.084 263 D CA -2.593 51.442 54.000 0.058 0.000 0.843 263 D CB 2.355 43.179 40.800 0.040 0.000 1.097 263 D HN -0.050 nan 8.370 nan 0.000 0.531 264 P HA -0.014 nan 4.420 nan 0.000 0.230 264 P C 0.167 177.665 177.300 0.330 0.000 1.158 264 P CA 0.479 63.730 63.100 0.251 0.000 0.769 264 P CB 0.498 32.274 31.700 0.127 0.000 0.807 265 N N -0.352 118.515 118.700 0.277 0.000 2.204 265 N HA 0.136 4.876 4.740 -0.000 0.000 0.219 265 N C 0.368 176.062 175.510 0.307 0.000 1.151 265 N CA -0.114 53.108 53.050 0.286 0.000 0.867 265 N CB 0.568 39.143 38.487 0.147 0.000 1.043 265 N HN 0.031 nan 8.380 nan 0.000 0.516 266 A N 1.002 123.967 122.820 0.243 0.000 3.063 266 A HA 0.353 4.673 4.320 -0.000 0.000 0.263 266 A C -0.866 176.595 177.584 -0.205 0.000 1.736 266 A CA 0.172 52.220 52.037 0.018 0.000 1.408 266 A CB -0.799 18.183 19.000 -0.030 0.000 1.108 266 A HN 0.176 nan 8.150 nan 0.000 0.621 267 Y N -0.681 119.647 120.300 0.048 0.000 2.625 267 Y HA 0.621 5.171 4.550 -0.000 0.000 0.338 267 Y C -0.021 175.892 175.900 0.022 0.000 1.123 267 Y CA -1.119 57.001 58.100 0.033 0.000 1.046 267 Y CB 1.641 40.117 38.460 0.027 0.000 1.299 267 Y HN 0.497 nan 8.280 nan 0.000 0.464 268 I N -1.543 119.158 120.570 0.218 0.000 3.002 268 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 268 I C -1.846 174.389 176.117 0.197 0.000 1.087 268 I CA -1.264 60.143 61.300 0.179 0.000 1.017 268 I CB 2.607 40.710 38.000 0.173 0.000 1.226 268 I HN 0.572 nan 8.210 nan 0.000 0.443 269 Y N 2.668 123.031 120.300 0.105 0.000 2.323 269 Y HA 0.573 5.123 4.550 -0.000 0.000 0.331 269 Y C -1.463 174.554 175.900 0.194 0.000 1.092 269 Y CA -0.610 57.550 58.100 0.100 0.000 1.150 269 Y CB 1.415 39.892 38.460 0.029 0.000 1.200 269 Y HN 0.546 nan 8.280 nan 0.000 0.472 270 F N 4.693 124.374 119.950 -0.450 0.000 2.518 270 F HA 0.479 5.006 4.527 -0.000 0.000 0.323 270 F C -0.762 174.997 175.800 -0.067 0.000 1.129 270 F CA -0.428 57.516 58.000 -0.093 0.000 0.920 270 F CB 1.282 40.290 39.000 0.013 0.000 1.160 270 F HN 0.398 nan 8.300 nan 0.000 0.440 271 T N 7.327 121.829 114.554 -0.086 0.000 2.794 271 T HA 0.469 4.819 4.350 -0.000 0.000 0.280 271 T C 0.018 174.779 174.700 0.101 0.000 0.987 271 T CA -0.383 61.799 62.100 0.138 0.000 0.993 271 T CB 0.971 69.923 68.868 0.141 0.000 0.939 271 T HN 0.393 nan 8.240 nan 0.000 0.449 272 I N 3.579 124.368 120.570 0.365 0.000 2.269 272 I HA 0.191 4.361 4.170 -0.000 0.000 0.293 272 I C 0.784 177.044 176.117 0.238 0.000 1.106 272 I CA -0.344 61.178 61.300 0.369 0.000 1.248 272 I CB 0.367 38.617 38.000 0.417 0.000 1.444 272 I HN 0.470 nan 8.210 nan 0.000 0.497 273 Q N 5.402 125.311 119.800 0.181 0.000 2.288 273 Q HA 0.041 4.381 4.340 -0.000 0.000 0.258 273 Q C 1.074 177.171 176.000 0.163 0.000 0.957 273 Q CA -0.050 55.836 55.803 0.139 0.000 0.919 273 Q CB 1.171 29.965 28.738 0.093 0.000 1.185 273 Q HN 0.654 nan 8.270 nan 0.000 0.408 274 E N 2.208 122.482 120.200 0.122 0.000 2.086 274 E HA -0.291 4.058 4.350 -0.000 0.000 0.205 274 E C 1.306 177.989 176.600 0.138 0.000 1.027 274 E CA 2.134 58.597 56.400 0.106 0.000 0.830 274 E CB 0.247 29.985 29.700 0.064 0.000 0.751 274 E HN 0.720 nan 8.360 nan 0.000 0.456 275 Q N -0.094 119.774 119.800 0.114 0.000 2.482 275 Q HA -0.064 4.276 4.340 -0.000 0.000 0.209 275 Q C 0.694 176.773 176.000 0.132 0.000 0.961 275 Q CA 0.706 56.575 55.803 0.110 0.000 0.945 275 Q CB -0.219 28.563 28.738 0.074 0.000 1.012 275 Q HN 0.314 nan 8.270 nan 0.000 0.515 276 N N -0.275 118.524 118.700 0.166 0.000 2.234 276 N HA 0.017 4.757 4.740 -0.000 0.000 0.227 276 N C 0.539 176.178 175.510 0.216 0.000 1.151 276 N CA -0.390 52.753 53.050 0.155 0.000 0.865 276 N CB 0.087 38.641 38.487 0.111 0.000 1.066 276 N HN 0.360 nan 8.380 nan 0.000 0.515 277 W N 1.685 123.032 121.300 0.079 0.000 2.338 277 W HA -0.198 4.462 4.660 -0.000 0.000 0.304 277 W C 1.654 178.235 176.519 0.104 0.000 1.212 277 W CA 1.240 58.645 57.345 0.100 0.000 1.264 277 W CB 0.191 29.709 29.460 0.098 0.000 1.142 277 W HN 0.283 nan 8.180 nan 0.000 0.512 278 E N 0.435 120.655 120.200 0.034 0.000 2.031 278 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 278 E C 1.844 178.374 176.600 -0.116 0.000 0.994 278 E CA 1.630 57.984 56.400 -0.077 0.000 0.800 278 E CB -0.423 29.298 29.700 0.035 0.000 0.752 278 E HN 0.103 nan 8.360 nan 0.000 0.447 279 N N -0.017 118.675 118.700 -0.014 0.000 2.166 279 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 279 N C 1.803 177.276 175.510 -0.062 0.000 1.019 279 N CA 1.695 54.783 53.050 0.064 0.000 0.856 279 N CB -0.640 37.930 38.487 0.139 0.000 0.993 279 N HN 0.200 nan 8.380 nan 0.000 0.426 280 T N 0.530 115.004 114.554 -0.133 0.000 2.684 280 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 280 T C 2.224 176.688 174.700 -0.394 0.000 1.036 280 T CA 1.014 63.002 62.100 -0.188 0.000 1.148 280 T CB -0.504 68.323 68.868 -0.068 0.000 0.863 280 T HN 0.326 nan 8.240 nan 0.000 0.436 281 C N 1.250 120.184 119.300 -0.610 0.000 2.429 281 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 281 C C 2.757 177.502 174.990 -0.409 0.000 1.262 281 C CA 0.434 59.106 59.018 -0.576 0.000 1.733 281 C CB -0.768 26.608 27.740 -0.606 0.000 2.010 281 C HN 0.581 nan 8.230 nan 0.000 0.483 282 K N 1.091 121.301 120.400 -0.317 0.000 2.057 282 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 282 K C 2.299 178.602 176.600 -0.494 0.000 1.049 282 K CA 1.508 57.655 56.287 -0.233 0.000 0.931 282 K CB -0.362 32.147 32.500 0.016 0.000 0.714 282 K HN 0.465 nan 8.250 nan 0.000 0.440 283 A N 1.972 124.200 122.820 -0.987 0.000 1.892 283 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 283 A C 2.058 179.285 177.584 -0.594 0.000 1.188 283 A CA 1.912 53.079 52.037 -1.449 0.000 0.631 283 A CB -0.786 17.448 19.000 -1.277 0.000 0.822 283 A HN 0.517 nan 8.150 nan 0.000 0.447 284 I N -4.276 116.033 120.570 -0.436 0.000 3.861 284 I HA 0.507 4.677 4.170 -0.000 0.000 0.329 284 I C 1.017 176.923 176.117 -0.352 0.000 1.321 284 I CA 0.407 61.499 61.300 -0.347 0.000 1.126 284 I CB -0.384 37.461 38.000 -0.258 0.000 1.018 284 I HN 0.375 nan 8.210 nan 0.000 0.407 285 G N 2.414 111.012 108.800 -0.337 0.000 2.272 285 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.280 285 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.280 285 G C 0.068 174.737 174.900 -0.385 0.000 1.067 285 G CA -0.030 44.895 45.100 -0.292 0.000 0.902 285 G HN 0.447 nan 8.290 nan 0.000 0.500 286 K N -0.036 120.075 120.400 -0.482 0.000 3.022 286 K HA 0.231 4.551 4.320 -0.000 0.000 0.178 286 K C -1.488 174.849 176.600 -0.438 0.000 1.089 286 K CA -1.251 54.634 56.287 -0.670 0.000 0.916 286 K CB 1.945 33.683 32.500 -1.270 0.000 1.159 286 K HN 0.240 nan 8.250 nan 0.000 0.592 287 P HA -0.209 nan 4.420 nan 0.000 0.220 287 P C 0.995 178.245 177.300 -0.082 0.000 1.148 287 P CA 1.183 64.190 63.100 -0.154 0.000 0.803 287 P CB 0.337 31.971 31.700 -0.110 0.000 0.782 288 E N -1.148 118.988 120.200 -0.107 0.000 2.338 288 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 288 E C 1.264 177.975 176.600 0.185 0.000 1.007 288 E CA 0.867 57.274 56.400 0.011 0.000 0.849 288 E CB -0.936 28.754 29.700 -0.017 0.000 0.774 288 E HN 0.280 nan 8.360 nan 0.000 0.506 289 W N 1.131 122.360 121.300 -0.118 0.000 3.003 289 W HA 0.326 4.986 4.660 -0.000 0.000 0.257 289 W C 2.041 178.707 176.519 0.244 0.000 1.308 289 W CA -0.752 56.551 57.345 -0.070 0.000 1.529 289 W CB -0.457 28.855 29.460 -0.246 0.000 1.115 289 W HN 0.010 nan 8.180 nan 0.000 0.659 290 I N 0.483 121.232 120.570 0.298 0.000 2.163 290 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 290 I C 2.214 178.554 176.117 0.372 0.000 1.085 290 I CA 2.337 63.798 61.300 0.269 0.000 1.347 290 I CB -0.684 37.369 38.000 0.088 0.000 1.044 290 I HN -0.061 nan 8.210 nan 0.000 0.408 291 T N -3.739 110.974 114.554 0.264 0.000 3.040 291 T HA 0.095 4.445 4.350 -0.000 0.000 0.266 291 T C 0.492 175.312 174.700 0.200 0.000 1.005 291 T CA -0.484 61.741 62.100 0.208 0.000 0.906 291 T CB -0.198 68.752 68.868 0.138 0.000 1.082 291 T HN 0.071 nan 8.240 nan 0.000 0.531 292 D N 3.768 124.324 120.400 0.260 0.000 2.434 292 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 292 D C -1.124 175.301 176.300 0.207 0.000 1.185 292 D CA -1.771 52.378 54.000 0.249 0.000 0.886 292 D CB 1.764 42.773 40.800 0.347 0.000 1.148 292 D HN 0.090 nan 8.370 nan 0.000 0.483 293 P HA -0.094 nan 4.420 nan 0.000 0.225 293 P C 0.815 178.110 177.300 -0.008 0.000 1.148 293 P CA 0.639 63.769 63.100 0.050 0.000 0.779 293 P CB 0.150 31.867 31.700 0.030 0.000 0.780 294 A N -1.848 120.955 122.820 -0.028 0.000 2.168 294 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 294 A C 1.344 178.695 177.584 -0.388 0.000 1.152 294 A CA 0.909 52.811 52.037 -0.225 0.000 0.716 294 A CB -0.998 17.760 19.000 -0.403 0.000 0.794 294 A HN 0.182 nan 8.150 nan 0.000 0.465 295 Y N -1.462 118.752 120.300 -0.145 0.000 2.425 295 Y HA 0.055 4.605 4.550 -0.000 0.000 0.261 295 Y C 2.405 177.964 175.900 -0.568 0.000 1.084 295 Y CA 0.408 58.312 58.100 -0.327 0.000 1.248 295 Y CB 0.290 38.687 38.460 -0.106 0.000 1.270 295 Y HN 0.324 nan 8.280 nan 0.000 0.524 296 S N -0.487 115.142 115.700 -0.117 0.000 2.562 296 S HA 0.042 4.512 4.470 -0.000 0.000 0.221 296 S C 0.804 175.279 174.600 -0.208 0.000 0.975 296 S CA 0.585 58.726 58.200 -0.098 0.000 0.918 296 S CB -0.708 62.560 63.200 0.114 0.000 0.772 296 S HN 0.272 nan 8.310 nan 0.000 0.531 297 T N -3.067 111.334 114.554 -0.256 0.000 2.906 297 T HA 0.824 5.174 4.350 -0.000 0.000 0.295 297 T C 1.067 175.614 174.700 -0.256 0.000 1.075 297 T CA -0.402 61.588 62.100 -0.184 0.000 1.005 297 T CB 1.492 70.319 68.868 -0.068 0.000 1.136 297 T HN 0.082 nan 8.240 nan 0.000 0.498 298 A N 0.601 123.319 122.820 -0.170 0.000 1.908 298 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 298 A C 2.172 179.671 177.584 -0.141 0.000 1.181 298 A CA 1.951 53.886 52.037 -0.169 0.000 0.627 298 A CB -1.529 17.428 19.000 -0.071 0.000 0.818 298 A HN 1.068 nan 8.150 nan 0.000 0.445 299 H N -0.103 118.888 119.070 -0.132 0.000 2.352 299 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 299 H C 2.289 177.542 175.328 -0.124 0.000 1.097 299 H CA 1.880 57.874 56.048 -0.090 0.000 1.311 299 H CB -0.127 29.603 29.762 -0.053 0.000 1.377 299 H HN 0.434 nan 8.280 nan 0.000 0.504 300 A N 0.963 123.737 122.820 -0.078 0.000 1.968 300 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 300 A C 2.598 179.987 177.584 -0.324 0.000 1.169 300 A CA 0.906 52.854 52.037 -0.149 0.000 0.638 300 A CB -0.337 18.593 19.000 -0.118 0.000 0.812 300 A HN 0.372 nan 8.150 nan 0.000 0.446 301 R N -1.079 119.124 120.500 -0.496 0.000 2.090 301 R HA -0.131 4.209 4.340 -0.000 0.000 0.228 301 R C 2.425 178.246 176.300 -0.798 0.000 1.110 301 R CA 1.347 56.947 56.100 -0.832 0.000 0.973 301 R CB -0.224 29.624 30.300 -0.754 0.000 0.869 301 R HN 0.614 nan 8.270 nan 0.000 0.440 302 Q N 1.316 120.827 119.800 -0.483 0.000 2.096 302 Q HA -0.139 4.201 4.340 -0.000 0.000 0.208 302 Q C -0.970 174.845 176.000 -0.309 0.000 0.993 302 Q CA 1.962 57.558 55.803 -0.345 0.000 0.862 302 Q CB -1.125 27.507 28.738 -0.176 0.000 0.915 302 Q HN 0.170 nan 8.270 nan 0.000 0.416 303 P HA -0.104 nan 4.420 nan 0.000 0.225 303 P C -0.272 176.967 177.300 -0.102 0.000 1.148 303 P CA 1.523 64.524 63.100 -0.164 0.000 0.779 303 P CB -0.116 31.503 31.700 -0.135 0.000 0.780 304 H N -3.036 115.870 119.070 -0.274 0.000 2.637 304 H HA 0.300 4.856 4.556 -0.000 0.000 0.245 304 H C 1.160 176.303 175.328 -0.310 0.000 1.190 304 H CA -0.494 55.406 56.048 -0.248 0.000 0.934 304 H CB -0.690 28.900 29.762 -0.286 0.000 1.950 304 H HN 0.083 nan 8.280 nan 0.000 0.614 305 I N 0.227 120.445 120.570 -0.586 0.000 2.454 305 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 305 I C 1.067 176.717 176.117 -0.778 0.000 1.156 305 I CA 0.996 61.813 61.300 -0.805 0.000 1.433 305 I CB -0.102 37.393 38.000 -0.841 0.000 1.082 305 I HN 0.045 nan 8.210 nan 0.000 0.432 306 F N 0.841 120.641 119.950 -0.250 0.000 2.456 306 F HA -0.147 4.380 4.527 0.000 0.000 0.298 306 F C 2.184 177.950 175.800 -0.057 0.000 1.104 306 F CA 0.848 58.780 58.000 -0.113 0.000 1.435 306 F CB -0.501 38.423 39.000 -0.126 0.000 1.078 306 F HN 0.145 nan 8.300 nan 0.000 0.546 307 D N 0.463 120.909 120.400 0.076 0.000 2.144 307 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 307 D C 2.411 178.775 176.300 0.107 0.000 0.978 307 D CA 1.298 55.361 54.000 0.104 0.000 0.833 307 D CB -0.279 40.592 40.800 0.118 0.000 0.961 307 D HN 0.293 nan 8.370 nan 0.000 0.470 308 I N 0.471 121.015 120.570 -0.043 0.000 2.202 308 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 308 I C 2.180 178.294 176.117 -0.005 0.000 1.091 308 I CA 0.815 62.113 61.300 -0.004 0.000 1.368 308 I CB -0.201 37.662 38.000 -0.229 0.000 1.058 308 I HN -0.151 nan 8.210 nan 0.000 0.410 309 F N 1.033 120.962 119.950 -0.035 0.000 2.134 309 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 309 F C 2.623 178.414 175.800 -0.016 0.000 1.097 309 F CA 1.134 59.088 58.000 -0.075 0.000 1.264 309 F CB -1.310 37.602 39.000 -0.147 0.000 1.001 309 F HN 0.013 nan 8.300 nan 0.000 0.479 310 A N -0.317 122.628 122.820 0.209 0.000 1.908 310 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 310 A C 2.139 179.797 177.584 0.123 0.000 1.181 310 A CA 2.030 54.154 52.037 0.145 0.000 0.627 310 A CB -0.811 18.269 19.000 0.133 0.000 0.818 310 A HN 0.344 nan 8.150 nan 0.000 0.445 311 E N 0.199 120.496 120.200 0.162 0.000 2.072 311 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 311 E C 1.687 178.335 176.600 0.080 0.000 0.985 311 E CA 1.357 57.849 56.400 0.153 0.000 0.801 311 E CB -0.394 29.493 29.700 0.312 0.000 0.750 311 E HN 0.645 nan 8.360 nan 0.000 0.452 312 I N 0.490 121.095 120.570 0.059 0.000 2.286 312 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 312 I C 2.395 178.524 176.117 0.019 0.000 1.115 312 I CA 1.394 62.676 61.300 -0.030 0.000 1.392 312 I CB -0.267 37.563 38.000 -0.284 0.000 1.065 312 I HN 0.193 nan 8.210 nan 0.000 0.418 313 E N 1.037 121.250 120.200 0.021 0.000 2.268 313 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 313 E C 2.032 178.629 176.600 -0.005 0.000 0.995 313 E CA 0.760 57.157 56.400 -0.005 0.000 0.836 313 E CB 0.162 29.859 29.700 -0.005 0.000 0.763 313 E HN 0.367 nan 8.360 nan 0.000 0.491 314 K N -0.494 119.926 120.400 0.032 0.000 2.097 314 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 314 K C 1.945 178.576 176.600 0.052 0.000 1.049 314 K CA 1.412 57.721 56.287 0.037 0.000 0.933 314 K CB -0.183 32.343 32.500 0.043 0.000 0.717 314 K HN 0.237 nan 8.250 nan 0.000 0.442 315 Y N 1.565 121.840 120.300 -0.042 0.000 2.176 315 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 315 Y C 2.474 178.360 175.900 -0.024 0.000 1.122 315 Y CA 1.903 59.974 58.100 -0.048 0.000 1.128 315 Y CB -0.786 37.635 38.460 -0.064 0.000 1.005 315 Y HN 0.092 nan 8.280 nan 0.000 0.509 316 T N -1.022 113.311 114.554 -0.370 0.000 2.833 316 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 316 T C 1.882 176.404 174.700 -0.297 0.000 1.054 316 T CA 1.681 63.515 62.100 -0.444 0.000 1.135 316 T CB -1.602 67.186 68.868 -0.133 0.000 0.869 316 T HN 0.381 nan 8.240 nan 0.000 0.466 317 V N 1.342 121.155 119.914 -0.169 0.000 3.026 317 V HA -0.049 4.071 4.120 -0.000 0.000 0.265 317 V C 2.436 178.494 176.094 -0.061 0.000 1.121 317 V CA 1.684 63.952 62.300 -0.053 0.000 1.142 317 V CB -1.912 29.941 31.823 0.051 0.000 0.730 317 V HN 0.767 nan 8.190 nan 0.000 0.503 318 T N -0.750 113.708 114.554 -0.161 0.000 3.065 318 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 318 T C 0.645 175.267 174.700 -0.129 0.000 1.099 318 T CA 0.555 62.584 62.100 -0.119 0.000 1.063 318 T CB -0.472 68.336 68.868 -0.101 0.000 0.948 318 T HN 0.790 nan 8.240 nan 0.000 0.506 319 I N -1.012 119.439 120.570 -0.197 0.000 2.892 319 I HA 0.567 4.737 4.170 -0.000 0.000 0.306 319 I C -0.689 175.381 176.117 -0.079 0.000 1.078 319 I CA -1.469 59.754 61.300 -0.127 0.000 1.032 319 I CB 1.851 39.756 38.000 -0.158 0.000 1.229 319 I HN -0.036 nan 8.210 nan 0.000 0.435 320 D N 4.072 124.464 120.400 -0.013 0.000 2.382 320 D HA -0.002 4.638 4.640 -0.000 0.000 0.240 320 D C 0.803 177.118 176.300 0.025 0.000 1.146 320 D CA -0.301 53.712 54.000 0.023 0.000 0.897 320 D CB 1.606 42.450 40.800 0.073 0.000 1.197 320 D HN 0.881 nan 8.370 nan 0.000 0.432 321 K N 2.244 122.641 120.400 -0.005 0.000 2.113 321 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 321 K C 1.642 178.207 176.600 -0.057 0.000 1.047 321 K CA 1.220 57.474 56.287 -0.056 0.000 0.928 321 K CB -0.454 31.972 32.500 -0.123 0.000 0.716 321 K HN 0.510 nan 8.250 nan 0.000 0.446 322 H N 1.148 120.261 119.070 0.073 0.000 2.389 322 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 322 H C 1.830 177.218 175.328 0.099 0.000 1.081 322 H CA 1.509 57.605 56.048 0.081 0.000 1.345 322 H CB 0.123 29.922 29.762 0.062 0.000 1.393 322 H HN 0.492 nan 8.280 nan 0.000 0.520 323 E N 0.669 120.990 120.200 0.202 0.000 2.072 323 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 323 E C 2.513 179.250 176.600 0.228 0.000 0.982 323 E CA 0.611 57.120 56.400 0.181 0.000 0.803 323 E CB 0.031 29.806 29.700 0.126 0.000 0.755 323 E HN 0.342 nan 8.360 nan 0.000 0.453 324 A N 1.155 124.084 122.820 0.182 0.000 1.892 324 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 324 A C 2.520 180.312 177.584 0.347 0.000 1.188 324 A CA 1.594 53.794 52.037 0.271 0.000 0.631 324 A CB -0.843 18.233 19.000 0.127 0.000 0.822 324 A HN 0.125 nan 8.150 nan 0.000 0.447 325 V N -0.303 119.750 119.914 0.232 0.000 2.307 325 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 325 V C 3.070 179.285 176.094 0.202 0.000 1.045 325 V CA 1.862 64.281 62.300 0.199 0.000 1.024 325 V CB -1.347 30.555 31.823 0.133 0.000 0.651 325 V HN 0.641 nan 8.190 nan 0.000 0.449 326 A N -0.779 122.166 122.820 0.208 0.000 1.917 326 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 326 A C 2.175 179.892 177.584 0.222 0.000 1.182 326 A CA 2.479 54.627 52.037 0.185 0.000 0.633 326 A CB -0.819 18.287 19.000 0.175 0.000 0.819 326 A HN 0.706 nan 8.150 nan 0.000 0.448 327 Y N 0.178 120.589 120.300 0.185 0.000 2.153 327 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 327 Y C 1.973 178.050 175.900 0.295 0.000 1.127 327 Y CA 1.885 60.120 58.100 0.225 0.000 1.131 327 Y CB -0.229 38.386 38.460 0.257 0.000 0.995 327 Y HN 0.189 nan 8.280 nan 0.000 0.505 328 L N -0.018 121.323 121.223 0.196 0.000 2.201 328 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 328 L C 2.430 179.359 176.870 0.098 0.000 1.105 328 L CA 1.634 56.538 54.840 0.106 0.000 0.775 328 L CB -0.950 41.259 42.059 0.251 0.000 0.913 328 L HN 0.389 nan 8.230 nan 0.000 0.440 329 T N -3.771 110.826 114.554 0.073 0.000 3.007 329 T HA -0.162 4.188 4.350 -0.000 0.000 0.270 329 T C 1.644 176.328 174.700 -0.026 0.000 1.107 329 T CA 0.627 62.744 62.100 0.028 0.000 1.118 329 T CB -0.204 68.683 68.868 0.032 0.000 0.889 329 T HN 0.391 nan 8.240 nan 0.000 0.506 330 Q N -0.101 119.649 119.800 -0.083 0.000 2.364 330 Q HA 0.080 4.420 4.340 -0.000 0.000 0.207 330 Q C 0.629 176.352 176.000 -0.461 0.000 0.970 330 Q CA 0.925 56.557 55.803 -0.284 0.000 0.888 330 Q CB -0.252 28.230 28.738 -0.427 0.000 0.951 330 Q HN 0.641 nan 8.270 nan 0.000 0.469 331 F N 0.278 120.114 119.950 -0.191 0.000 2.639 331 F HA 0.132 4.659 4.527 -0.000 0.000 0.300 331 F C 0.021 175.757 175.800 -0.107 0.000 1.109 331 F CA -0.188 57.717 58.000 -0.160 0.000 1.335 331 F CB 0.532 39.410 39.000 -0.202 0.000 1.014 331 F HN -0.028 nan 8.300 nan 0.000 0.537 332 D N 0.635 121.047 120.400 0.020 0.000 3.012 332 D HA -0.222 4.418 4.640 -0.000 0.000 0.222 332 D C 0.172 176.475 176.300 0.004 0.000 1.167 332 D CA 0.580 54.582 54.000 0.005 0.000 0.854 332 D CB -1.385 39.418 40.800 0.005 0.000 1.107 332 D HN 0.288 nan 8.370 nan 0.000 0.421 333 I N 1.403 121.968 120.570 -0.009 0.000 2.471 333 I HA 0.095 4.264 4.170 -0.000 0.000 0.286 333 I C -1.877 174.175 176.117 -0.107 0.000 1.079 333 I CA -1.419 59.816 61.300 -0.108 0.000 1.398 333 I CB 0.447 38.311 38.000 -0.227 0.000 1.403 333 I HN -0.318 nan 8.210 nan 0.000 0.530 334 P HA 0.133 nan 4.420 nan 0.000 0.274 334 P C -0.946 176.324 177.300 -0.050 0.000 1.291 334 P CA -0.258 62.819 63.100 -0.039 0.000 0.815 334 P CB 0.202 31.906 31.700 0.006 0.000 0.897 335 C N 1.651 120.945 119.300 -0.009 0.000 3.288 335 C HA 0.970 5.430 4.460 -0.000 0.000 0.318 335 C C -1.071 173.970 174.990 0.085 0.000 1.356 335 C CA -1.058 57.989 59.018 0.047 0.000 1.359 335 C CB 1.331 29.070 27.740 -0.001 0.000 1.688 335 C HN 0.635 nan 8.230 nan 0.000 0.467 336 A N 1.124 124.017 122.820 0.122 0.000 2.608 336 A HA 0.975 5.295 4.320 -0.000 0.000 0.292 336 A C -3.338 174.301 177.584 0.091 0.000 1.066 336 A CA -0.924 51.169 52.037 0.092 0.000 0.676 336 A CB 0.929 19.972 19.000 0.072 0.000 1.277 336 A HN 0.786 nan 8.150 nan 0.000 0.413 337 P HA 0.331 nan 4.420 nan 0.000 0.274 337 P C -0.281 177.039 177.300 0.033 0.000 1.231 337 P CA -0.115 62.977 63.100 -0.013 0.000 0.790 337 P CB 0.747 32.320 31.700 -0.211 0.000 0.951 338 V N 3.945 123.898 119.914 0.065 0.000 2.377 338 V HA 0.011 4.131 4.120 -0.000 0.000 0.254 338 V C 0.776 176.900 176.094 0.050 0.000 1.060 338 V CA 0.187 62.528 62.300 0.068 0.000 1.068 338 V CB -1.034 30.849 31.823 0.100 0.000 1.113 338 V HN 0.333 nan 8.190 nan 0.000 0.484 339 L N 5.252 126.500 121.223 0.041 0.000 2.331 339 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 339 L C 0.979 177.881 176.870 0.053 0.000 1.106 339 L CA 0.103 54.976 54.840 0.056 0.000 0.824 339 L CB 1.418 43.515 42.059 0.063 0.000 1.142 339 L HN 0.765 nan 8.230 nan 0.000 0.443 340 S N 3.138 118.877 115.700 0.065 0.000 2.614 340 S HA 0.206 4.676 4.470 -0.000 0.000 0.265 340 S C 1.125 175.751 174.600 0.043 0.000 1.303 340 S CA -0.787 57.445 58.200 0.052 0.000 1.000 340 S CB 1.102 64.338 63.200 0.061 0.000 0.935 340 S HN 0.560 nan 8.310 nan 0.000 0.551 341 M N 0.918 120.537 119.600 0.032 0.000 2.374 341 M HA 0.000 4.480 4.480 -0.000 0.000 0.264 341 M C 1.987 178.305 176.300 0.031 0.000 1.067 341 M CA 1.436 56.752 55.300 0.027 0.000 1.103 341 M CB -1.612 30.999 32.600 0.018 0.000 1.402 341 M HN 0.898 nan 8.290 nan 0.000 0.444 342 K N 0.824 121.245 120.400 0.035 0.000 2.025 342 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 342 K C 1.756 178.380 176.600 0.039 0.000 1.049 342 K CA 1.478 57.786 56.287 0.035 0.000 0.933 342 K CB 0.067 32.589 32.500 0.036 0.000 0.714 342 K HN 0.357 nan 8.250 nan 0.000 0.438 343 E N 0.565 120.797 120.200 0.054 0.000 2.058 343 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 343 E C 2.100 178.730 176.600 0.050 0.000 0.997 343 E CA 1.494 57.932 56.400 0.064 0.000 0.801 343 E CB -0.126 29.639 29.700 0.108 0.000 0.746 343 E HN 0.339 nan 8.360 nan 0.000 0.450 344 I N 1.236 121.833 120.570 0.046 0.000 2.226 344 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 344 I C 2.665 178.796 176.117 0.024 0.000 1.100 344 I CA 1.363 62.684 61.300 0.035 0.000 1.374 344 I CB -0.353 37.666 38.000 0.031 0.000 1.057 344 I HN 0.142 nan 8.210 nan 0.000 0.413 345 S N 0.812 116.527 115.700 0.025 0.000 2.419 345 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 345 S C 1.728 176.336 174.600 0.013 0.000 1.016 345 S CA 1.002 59.214 58.200 0.020 0.000 0.974 345 S CB -0.474 62.741 63.200 0.025 0.000 0.786 345 S HN 0.481 nan 8.310 nan 0.000 0.492 346 L N 0.877 122.109 121.223 0.015 0.000 2.693 346 L HA 0.313 4.653 4.340 -0.000 0.000 0.235 346 L C 0.559 177.431 176.870 0.003 0.000 1.127 346 L CA -0.179 54.665 54.840 0.008 0.000 0.914 346 L CB -0.027 42.038 42.059 0.009 0.000 1.193 346 L HN 0.253 nan 8.230 nan 0.000 0.502 347 D N 1.928 122.333 120.400 0.008 0.000 2.412 347 D HA 0.005 4.645 4.640 -0.000 0.000 0.257 347 D C -1.624 174.674 176.300 -0.003 0.000 1.217 347 D CA -1.204 52.800 54.000 0.007 0.000 0.897 347 D CB 1.751 42.562 40.800 0.019 0.000 1.132 347 D HN -0.024 nan 8.370 nan 0.000 0.493 348 P HA -0.147 nan 4.420 nan 0.000 0.217 348 P C 1.482 178.774 177.300 -0.014 0.000 1.150 348 P CA 1.041 64.134 63.100 -0.013 0.000 0.832 348 P CB 0.118 31.810 31.700 -0.013 0.000 0.787 349 S N -0.798 114.897 115.700 -0.008 0.000 2.402 349 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 349 S C 1.917 176.508 174.600 -0.015 0.000 1.021 349 S CA 0.898 59.092 58.200 -0.010 0.000 0.974 349 S CB -1.533 61.666 63.200 -0.002 0.000 0.800 349 S HN 0.062 nan 8.310 nan 0.000 0.484 350 L N 0.514 121.730 121.223 -0.012 0.000 2.141 350 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 350 L C 3.076 179.927 176.870 -0.031 0.000 1.094 350 L CA 0.726 55.556 54.840 -0.018 0.000 0.763 350 L CB -0.412 41.642 42.059 -0.008 0.000 0.908 350 L HN 0.243 nan 8.230 nan 0.000 0.437 351 R N 0.280 120.762 120.500 -0.030 0.000 2.066 351 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 351 R C 2.126 178.397 176.300 -0.047 0.000 1.131 351 R CA 1.219 57.294 56.100 -0.042 0.000 0.955 351 R CB -0.734 29.544 30.300 -0.036 0.000 0.851 351 R HN 0.509 nan 8.270 nan 0.000 0.432 352 Q N 0.605 120.382 119.800 -0.038 0.000 2.084 352 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 352 Q C 1.903 177.875 176.000 -0.046 0.000 0.978 352 Q CA 1.978 57.758 55.803 -0.038 0.000 0.844 352 Q CB -0.130 28.591 28.738 -0.029 0.000 0.898 352 Q HN 0.407 nan 8.270 nan 0.000 0.426 353 S N -0.904 114.769 115.700 -0.045 0.000 2.607 353 S HA 0.120 4.590 4.470 -0.000 0.000 0.224 353 S C 1.404 175.963 174.600 -0.069 0.000 0.969 353 S CA 0.369 58.538 58.200 -0.052 0.000 0.927 353 S CB 0.165 63.340 63.200 -0.043 0.000 0.772 353 S HN 0.530 nan 8.310 nan 0.000 0.533 354 G N 0.604 109.357 108.800 -0.078 0.000 2.160 354 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 354 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 354 G C 0.748 175.585 174.900 -0.106 0.000 1.008 354 G CA 0.492 45.528 45.100 -0.107 0.000 0.724 354 G HN 0.595 nan 8.290 nan 0.000 0.514 355 S N -1.641 114.016 115.700 -0.072 0.000 2.421 355 S HA 0.275 4.745 4.470 -0.000 0.000 0.224 355 S C 1.004 175.578 174.600 -0.043 0.000 1.035 355 S CA 0.947 59.117 58.200 -0.051 0.000 0.953 355 S CB 0.628 63.810 63.200 -0.030 0.000 0.810 355 S HN 0.509 nan 8.310 nan 0.000 0.497 356 V N 2.645 122.531 119.914 -0.047 0.000 2.384 356 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 356 V C -0.724 175.324 176.094 -0.076 0.000 1.020 356 V CA -0.501 61.774 62.300 -0.043 0.000 0.850 356 V CB 1.619 33.429 31.823 -0.022 0.000 0.987 356 V HN 0.038 nan 8.190 nan 0.000 0.436 357 V N 4.113 123.965 119.914 -0.104 0.000 2.540 357 V HA 0.415 4.535 4.120 -0.000 0.000 0.302 357 V C -0.033 175.956 176.094 -0.174 0.000 1.035 357 V CA -0.756 61.455 62.300 -0.148 0.000 0.873 357 V CB 1.946 33.643 31.823 -0.209 0.000 0.992 357 V HN 0.934 nan 8.190 nan 0.000 0.428 358 E N 3.365 123.471 120.200 -0.157 0.000 2.259 358 E HA 0.527 4.877 4.350 -0.000 0.000 0.281 358 E C -1.333 175.126 176.600 -0.236 0.000 1.037 358 E CA -0.241 56.050 56.400 -0.181 0.000 0.854 358 E CB 1.418 31.055 29.700 -0.104 0.000 1.051 358 E HN 0.505 nan 8.360 nan 0.000 0.409 359 V N 4.274 123.950 119.914 -0.398 0.000 2.769 359 V HA 0.269 4.389 4.120 -0.000 0.000 0.312 359 V C -0.521 175.450 176.094 -0.204 0.000 1.061 359 V CA -0.846 61.233 62.300 -0.368 0.000 0.931 359 V CB 1.991 33.436 31.823 -0.630 0.000 1.010 359 V HN 0.714 nan 8.190 nan 0.000 0.433 360 E N 2.459 122.645 120.200 -0.024 0.000 2.109 360 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 360 E C -0.891 175.818 176.600 0.181 0.000 0.954 360 E CA -0.528 55.923 56.400 0.085 0.000 0.779 360 E CB 1.959 31.691 29.700 0.053 0.000 1.093 360 E HN 0.555 nan 8.360 nan 0.000 0.401 361 Q N 3.880 123.843 119.800 0.272 0.000 2.256 361 Q HA 0.305 4.645 4.340 -0.000 0.000 0.257 361 Q C -2.606 173.484 176.000 0.150 0.000 0.936 361 Q CA -2.382 53.577 55.803 0.260 0.000 0.903 361 Q CB 1.161 30.062 28.738 0.272 0.000 1.263 361 Q HN 0.136 nan 8.270 nan 0.000 0.440 362 P HA -0.024 nan 4.420 nan 0.000 0.264 362 P C -0.032 177.309 177.300 0.068 0.000 1.183 362 P CA 0.557 63.707 63.100 0.083 0.000 0.763 362 P CB 0.394 32.138 31.700 0.073 0.000 0.807 363 L N -0.352 120.904 121.223 0.054 0.000 2.824 363 L HA -0.388 3.952 4.340 -0.000 0.000 0.395 363 L C 2.128 179.027 176.870 0.048 0.000 1.064 363 L CA 1.994 56.859 54.840 0.043 0.000 3.242 363 L CB -1.407 40.671 42.059 0.032 0.000 0.821 363 L HN 0.398 nan 8.230 nan 0.000 0.792 364 R N 1.266 121.801 120.500 0.059 0.000 2.075 364 R HA 0.154 4.494 4.340 -0.000 0.000 0.232 364 R C 1.277 177.629 176.300 0.086 0.000 1.126 364 R CA 1.864 58.003 56.100 0.065 0.000 0.963 364 R CB 0.035 30.371 30.300 0.059 0.000 0.858 364 R HN 0.715 nan 8.270 nan 0.000 0.435 365 G N 0.721 109.583 108.800 0.104 0.000 2.499 365 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.232 365 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.232 365 G C -1.217 173.778 174.900 0.157 0.000 1.251 365 G CA 0.022 45.186 45.100 0.106 0.000 0.917 365 G HN 0.354 nan 8.290 nan 0.000 0.580 366 K N 0.548 121.021 120.400 0.122 0.000 2.326 366 K HA 0.543 4.863 4.320 -0.000 0.000 0.275 366 K C -0.075 176.657 176.600 0.220 0.000 1.018 366 K CA 0.597 56.954 56.287 0.117 0.000 0.962 366 K CB 0.658 33.189 32.500 0.051 0.000 0.953 366 K HN 0.778 nan 8.250 nan 0.000 0.475 367 Y N -0.939 119.384 120.300 0.038 0.000 2.655 367 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 367 Y C -1.497 174.424 175.900 0.035 0.000 1.154 367 Y CA -1.528 56.597 58.100 0.041 0.000 1.055 367 Y CB 1.048 39.542 38.460 0.056 0.000 1.295 367 Y HN 0.225 nan 8.280 nan 0.000 0.465 368 L N 1.950 123.219 121.223 0.077 0.000 2.331 368 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 368 L C -0.173 176.734 176.870 0.061 0.000 1.022 368 L CA -0.767 54.054 54.840 -0.031 0.000 0.812 368 L CB 2.094 44.168 42.059 0.025 0.000 1.257 368 L HN 0.929 nan 8.230 nan 0.000 0.435 369 T N 0.833 115.376 114.554 -0.019 0.000 2.883 369 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 369 T C -0.974 173.762 174.700 0.060 0.000 1.117 369 T CA -0.379 61.782 62.100 0.101 0.000 1.006 369 T CB 1.911 70.883 68.868 0.172 0.000 1.191 369 T HN 0.173 nan 8.240 nan 0.000 0.508 370 V N 3.268 123.252 119.914 0.116 0.000 2.488 370 V HA 0.523 4.643 4.120 -0.000 0.000 0.277 370 V C 1.428 177.581 176.094 0.099 0.000 1.046 370 V CA 0.179 62.533 62.300 0.090 0.000 0.986 370 V CB 0.835 32.722 31.823 0.106 0.000 0.989 370 V HN 1.029 nan 8.190 nan 0.000 0.475 371 G N 2.578 111.355 108.800 -0.039 0.000 2.516 371 G HA2 0.164 4.124 3.960 -0.000 0.000 0.276 371 G HA3 0.164 4.124 3.960 -0.000 0.000 0.276 371 G C 0.080 174.915 174.900 -0.108 0.000 1.390 371 G CA -0.338 44.618 45.100 -0.240 0.000 1.050 371 G HN 0.824 nan 8.290 nan 0.000 0.519 372 C N 1.066 120.224 119.300 -0.236 0.000 2.624 372 C HA 0.366 4.826 4.460 -0.000 0.000 0.397 372 C C -0.508 174.535 174.990 0.088 0.000 1.331 372 C CA -1.272 57.804 59.018 0.097 0.000 1.716 372 C CB 0.327 28.144 27.740 0.128 0.000 2.452 372 C HN 0.474 nan 8.230 nan 0.000 0.586 373 P HA -0.052 nan 4.420 nan 0.000 0.217 373 P C 0.478 177.778 177.300 -0.001 0.000 1.151 373 P CA 1.141 64.273 63.100 0.053 0.000 0.828 373 P CB -0.098 31.641 31.700 0.065 0.000 0.788 374 M N -1.130 118.468 119.600 -0.004 0.000 2.342 374 M HA 0.407 4.887 4.480 -0.000 0.000 0.332 374 M C -0.443 175.669 176.300 -0.314 0.000 1.166 374 M CA -0.162 55.029 55.300 -0.182 0.000 1.086 374 M CB 0.611 33.055 32.600 -0.260 0.000 1.541 374 M HN -0.333 nan 8.290 nan 0.000 0.462 375 K N 3.016 123.183 120.400 -0.388 0.000 2.221 375 K HA 0.646 4.966 4.320 -0.000 0.000 0.258 375 K C -1.466 174.872 176.600 -0.437 0.000 0.944 375 K CA -0.164 55.940 56.287 -0.304 0.000 0.823 375 K CB 1.284 33.688 32.500 -0.160 0.000 1.113 375 K HN 0.695 nan 8.250 nan 0.000 0.431 376 F N 0.247 120.128 119.950 -0.115 0.000 2.495 376 F HA 0.130 4.657 4.527 -0.000 0.000 0.327 376 F C 1.645 177.413 175.800 -0.053 0.000 1.103 376 F CA -0.648 57.317 58.000 -0.059 0.000 0.949 376 F CB 1.882 40.868 39.000 -0.024 0.000 1.142 376 F HN 0.567 nan 8.300 nan 0.000 0.457 377 S N 1.036 116.830 115.700 0.157 0.000 2.489 377 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 377 S C 1.417 176.084 174.600 0.113 0.000 0.995 377 S CA 0.664 58.918 58.200 0.091 0.000 0.934 377 S CB -0.150 63.083 63.200 0.055 0.000 0.771 377 S HN 0.670 nan 8.310 nan 0.000 0.522 378 A N 0.277 123.208 122.820 0.185 0.000 2.390 378 A HA 0.633 4.953 4.320 -0.000 0.000 0.232 378 A C 0.217 177.952 177.584 0.251 0.000 1.233 378 A CA -0.439 51.698 52.037 0.166 0.000 0.907 378 A CB -0.136 18.941 19.000 0.129 0.000 0.967 378 A HN 0.883 nan 8.150 nan 0.000 0.512 379 F N -2.898 117.066 119.950 0.024 0.000 2.725 379 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 379 F C -1.479 174.344 175.800 0.038 0.000 1.132 379 F CA -0.708 57.282 58.000 -0.017 0.000 0.957 379 F CB 0.672 39.607 39.000 -0.108 0.000 1.286 379 F HN -0.260 nan 8.300 nan 0.000 0.440 380 T N 4.019 118.366 114.554 -0.345 0.000 2.809 380 T HA 0.550 4.900 4.350 -0.000 0.000 0.284 380 T C -2.792 171.734 174.700 -0.290 0.000 0.992 380 T CA -1.176 60.691 62.100 -0.388 0.000 0.957 380 T CB 1.458 70.231 68.868 -0.157 0.000 0.942 380 T HN 0.443 nan 8.240 nan 0.000 0.439 381 P HA 0.237 nan 4.420 nan 0.000 0.268 381 P C -0.734 176.488 177.300 -0.130 0.000 1.205 381 P CA -0.308 62.743 63.100 -0.082 0.000 0.771 381 P CB 0.458 32.084 31.700 -0.122 0.000 0.858 382 D N 2.630 123.000 120.400 -0.049 0.000 2.454 382 D HA 0.238 4.878 4.640 -0.000 0.000 0.225 382 D C -0.545 175.690 176.300 -0.109 0.000 1.081 382 D CA -0.317 53.641 54.000 -0.070 0.000 0.864 382 D CB -0.053 40.753 40.800 0.009 0.000 1.040 382 D HN 0.164 nan 8.370 nan 0.000 0.517 383 I N 3.942 124.373 120.570 -0.232 0.000 2.352 383 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 383 I C 0.877 176.973 176.117 -0.036 0.000 1.036 383 I CA -0.283 60.866 61.300 -0.251 0.000 1.336 383 I CB 0.744 38.444 38.000 -0.500 0.000 1.407 383 I HN 0.126 nan 8.210 nan 0.000 0.497 384 K N 4.167 124.636 120.400 0.115 0.000 2.312 384 K HA 0.762 5.082 4.320 -0.000 0.000 0.236 384 K C -0.225 176.491 176.600 0.192 0.000 1.079 384 K CA -0.871 55.490 56.287 0.124 0.000 0.900 384 K CB 1.245 33.824 32.500 0.131 0.000 1.297 384 K HN 0.614 nan 8.250 nan 0.000 0.498 385 A N 0.565 123.501 122.820 0.194 0.000 2.448 385 A HA 0.445 4.765 4.320 -0.000 0.000 0.239 385 A C -0.192 177.534 177.584 0.238 0.000 1.080 385 A CA 0.079 52.272 52.037 0.260 0.000 0.779 385 A CB -0.052 19.077 19.000 0.215 0.000 1.026 385 A HN 0.667 nan 8.150 nan 0.000 0.499 386 A N 1.874 124.835 122.820 0.236 0.000 2.302 386 A HA 0.692 5.012 4.320 -0.000 0.000 0.285 386 A C -2.305 175.447 177.584 0.280 0.000 1.105 386 A CA -1.675 50.470 52.037 0.180 0.000 0.816 386 A CB -0.001 19.032 19.000 0.054 0.000 1.067 386 A HN 0.680 nan 8.150 nan 0.000 0.489 387 P HA 0.276 nan 4.420 nan 0.000 0.275 387 P C -0.613 176.845 177.300 0.263 0.000 1.227 387 P CA -0.077 63.221 63.100 0.329 0.000 0.781 387 P CB 0.557 32.490 31.700 0.387 0.000 0.906 388 L N 2.473 123.772 121.223 0.127 0.000 2.461 388 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 388 L C 1.350 178.224 176.870 0.007 0.000 1.197 388 L CA -0.668 54.190 54.840 0.031 0.000 0.836 388 L CB -0.062 41.994 42.059 -0.005 0.000 1.105 388 L HN 0.320 nan 8.230 nan 0.000 0.477 389 L N 3.320 124.513 121.223 -0.050 0.000 2.628 389 L HA -0.030 4.310 4.340 -0.000 0.000 0.274 389 L C 1.221 178.086 176.870 -0.009 0.000 1.209 389 L CA 0.999 55.814 54.840 -0.041 0.000 0.930 389 L CB 0.026 42.040 42.059 -0.075 0.000 1.183 389 L HN 1.017 nan 8.230 nan 0.000 0.492 390 G N 2.987 111.804 108.800 0.028 0.000 2.166 390 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 390 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 390 G C 0.905 175.795 174.900 -0.016 0.000 0.986 390 G CA 0.722 45.838 45.100 0.027 0.000 0.683 390 G HN 0.846 nan 8.290 nan 0.000 0.527 391 E N -0.420 119.730 120.200 -0.083 0.000 2.130 391 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 391 E C 1.473 177.857 176.600 -0.360 0.000 0.998 391 E CA 1.350 57.584 56.400 -0.278 0.000 0.806 391 E CB -0.120 29.281 29.700 -0.498 0.000 0.738 391 E HN 0.809 nan 8.360 nan 0.000 0.459 392 H N -1.347 117.749 119.070 0.044 0.000 2.542 392 H HA 0.159 4.715 4.556 -0.000 0.000 0.283 392 H C 1.472 176.822 175.328 0.037 0.000 1.059 392 H CA 0.297 56.370 56.048 0.042 0.000 1.162 392 H CB 0.654 30.445 29.762 0.048 0.000 1.539 392 H HN 0.079 nan 8.280 nan 0.000 0.543 393 T N 1.288 115.901 114.554 0.098 0.000 2.635 393 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 393 T C 2.422 177.157 174.700 0.059 0.000 1.040 393 T CA 1.658 63.800 62.100 0.070 0.000 1.156 393 T CB -0.149 68.740 68.868 0.036 0.000 0.863 393 T HN 0.508 nan 8.240 nan 0.000 0.430 394 A N 1.406 124.254 122.820 0.045 0.000 1.877 394 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 394 A C 2.669 180.292 177.584 0.065 0.000 1.186 394 A CA 1.984 54.047 52.037 0.042 0.000 0.620 394 A CB -1.215 17.803 19.000 0.029 0.000 0.822 394 A HN 0.521 nan 8.150 nan 0.000 0.443 395 A N -0.592 122.276 122.820 0.080 0.000 1.883 395 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 395 A C 2.258 179.894 177.584 0.087 0.000 1.186 395 A CA 1.940 54.030 52.037 0.088 0.000 0.624 395 A CB -1.021 18.048 19.000 0.115 0.000 0.822 395 A HN 0.410 nan 8.150 nan 0.000 0.444 396 V N 0.068 120.039 119.914 0.096 0.000 2.295 396 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 396 V C 2.584 178.740 176.094 0.104 0.000 1.049 396 V CA 2.014 64.365 62.300 0.085 0.000 1.024 396 V CB -0.757 31.114 31.823 0.081 0.000 0.648 396 V HN 0.574 nan 8.190 nan 0.000 0.447 397 L N -0.633 120.659 121.223 0.114 0.000 2.046 397 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 397 L C 2.670 179.682 176.870 0.237 0.000 1.077 397 L CA 1.638 56.594 54.840 0.194 0.000 0.747 397 L CB -0.648 41.457 42.059 0.077 0.000 0.896 397 L HN 0.370 nan 8.230 nan 0.000 0.432 398 Q N -0.013 119.871 119.800 0.140 0.000 2.084 398 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 398 Q C 2.098 178.142 176.000 0.073 0.000 0.978 398 Q CA 1.637 57.503 55.803 0.105 0.000 0.844 398 Q CB -0.130 28.652 28.738 0.073 0.000 0.898 398 Q HN 0.522 nan 8.270 nan 0.000 0.426 399 E N 0.495 120.735 120.200 0.066 0.000 2.160 399 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 399 E C 1.716 178.329 176.600 0.022 0.000 0.991 399 E CA 0.766 57.189 56.400 0.039 0.000 0.810 399 E CB -0.037 29.685 29.700 0.037 0.000 0.742 399 E HN 0.333 nan 8.360 nan 0.000 0.466 400 L N -0.821 120.429 121.223 0.044 0.000 2.478 400 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 400 L C 1.475 178.261 176.870 -0.139 0.000 1.140 400 L CA 0.564 55.394 54.840 -0.017 0.000 0.842 400 L CB 0.060 42.158 42.059 0.066 0.000 0.953 400 L HN 0.356 nan 8.230 nan 0.000 0.452 401 G N -1.740 107.009 108.800 -0.086 0.000 2.163 401 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.213 401 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.213 401 G C -0.003 174.812 174.900 -0.142 0.000 0.991 401 G CA -0.647 44.379 45.100 -0.124 0.000 0.653 401 G HN 0.212 nan 8.290 nan 0.000 0.518 402 Y N 2.401 122.704 120.300 0.006 0.000 2.425 402 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 402 Y C 1.545 177.449 175.900 0.006 0.000 1.157 402 Y CA 0.458 58.562 58.100 0.006 0.000 1.372 402 Y CB 0.883 39.347 38.460 0.008 0.000 1.253 402 Y HN 0.377 nan 8.280 nan 0.000 0.536 403 S N 0.636 116.445 115.700 0.180 0.000 2.645 403 S HA 0.091 4.561 4.470 -0.000 0.000 0.266 403 S C 0.574 175.229 174.600 0.091 0.000 1.258 403 S CA -0.730 57.530 58.200 0.101 0.000 0.990 403 S CB 0.993 64.236 63.200 0.071 0.000 0.967 403 S HN 0.666 nan 8.310 nan 0.000 0.556 404 D N 0.865 121.299 120.400 0.056 0.000 2.123 404 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 404 D C 1.323 177.639 176.300 0.026 0.000 0.992 404 D CA 1.385 55.407 54.000 0.037 0.000 0.833 404 D CB -0.472 40.343 40.800 0.025 0.000 0.954 404 D HN 0.597 nan 8.370 nan 0.000 0.455 405 D N 0.695 121.113 120.400 0.029 0.000 2.123 405 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 405 D C 1.957 178.270 176.300 0.020 0.000 0.992 405 D CA 0.809 54.821 54.000 0.021 0.000 0.833 405 D CB -0.234 40.580 40.800 0.023 0.000 0.954 405 D HN 0.384 nan 8.370 nan 0.000 0.455 406 E N 0.068 120.298 120.200 0.050 0.000 2.077 406 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 406 E C 2.328 178.904 176.600 -0.040 0.000 0.989 406 E CA 0.504 56.934 56.400 0.049 0.000 0.800 406 E CB -0.029 29.789 29.700 0.196 0.000 0.746 406 E HN 0.306 nan 8.360 nan 0.000 0.452 407 I N 0.992 121.543 120.570 -0.032 0.000 2.252 407 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 407 I C 2.526 178.606 176.117 -0.061 0.000 1.102 407 I CA 0.877 62.132 61.300 -0.074 0.000 1.385 407 I CB -0.303 37.680 38.000 -0.028 0.000 1.064 407 I HN 0.093 nan 8.210 nan 0.000 0.414 408 A N 0.827 123.626 122.820 -0.035 0.000 1.908 408 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 408 A C 2.543 180.096 177.584 -0.053 0.000 1.181 408 A CA 1.988 54.003 52.037 -0.037 0.000 0.627 408 A CB -0.851 18.137 19.000 -0.021 0.000 0.818 408 A HN 0.440 nan 8.150 nan 0.000 0.445 409 A N -0.665 122.126 122.820 -0.048 0.000 1.902 409 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 409 A C 2.256 179.793 177.584 -0.079 0.000 1.181 409 A CA 1.805 53.810 52.037 -0.054 0.000 0.623 409 A CB -0.539 18.442 19.000 -0.032 0.000 0.818 409 A HN 0.536 nan 8.150 nan 0.000 0.443 410 M N -0.870 118.674 119.600 -0.094 0.000 2.117 410 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 410 M C 2.295 178.535 176.300 -0.101 0.000 1.065 410 M CA 2.073 57.310 55.300 -0.106 0.000 1.114 410 M CB -0.295 32.215 32.600 -0.150 0.000 1.361 410 M HN 0.458 nan 8.290 nan 0.000 0.408 411 K N 0.203 120.545 120.400 -0.096 0.000 2.026 411 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 411 K C 2.096 178.584 176.600 -0.187 0.000 1.048 411 K CA 1.715 57.943 56.287 -0.098 0.000 0.929 411 K CB -0.059 32.401 32.500 -0.066 0.000 0.713 411 K HN 0.109 nan 8.250 nan 0.000 0.439 412 Q N 1.162 120.857 119.800 -0.176 0.000 2.096 412 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 412 Q C 0.886 176.651 176.000 -0.392 0.000 0.982 412 Q CA 1.829 57.491 55.803 -0.235 0.000 0.850 412 Q CB -0.068 28.591 28.738 -0.132 0.000 0.901 412 Q HN 0.289 nan 8.270 nan 0.000 0.422 413 N N 0.120 118.662 118.700 -0.264 0.000 2.370 413 N HA -0.015 4.725 4.740 -0.000 0.000 0.198 413 N C -0.712 174.727 175.510 -0.118 0.000 1.156 413 N CA 0.483 53.421 53.050 -0.187 0.000 0.839 413 N CB 0.099 38.545 38.487 -0.068 0.000 0.989 413 N HN 0.343 nan 8.380 nan 0.000 0.468 414 H N -1.441 117.624 119.070 -0.008 0.000 2.822 414 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 414 H C 1.160 176.486 175.328 -0.003 0.000 1.151 414 H CA 0.777 56.822 56.048 -0.005 0.000 1.151 414 H CB -1.618 28.143 29.762 -0.001 0.000 1.343 414 H HN 0.344 nan 8.280 nan 0.000 0.382 415 A N 0.369 123.214 122.820 0.042 0.000 2.016 415 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 415 A C 1.482 179.078 177.584 0.019 0.000 1.162 415 A CA 1.145 53.197 52.037 0.026 0.000 0.662 415 A CB 0.229 19.219 19.000 -0.017 0.000 0.812 415 A HN 0.543 nan 8.150 nan 0.000 0.450 416 I N 0.000 120.576 120.570 0.009 0.000 2.984 416 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 416 I CA 0.000 61.307 61.300 0.012 0.000 1.566 416 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494