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 1ojr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.167 55.300 -0.221 0.000 0.988 1 M CB 0.000 32.418 32.600 -0.303 0.000 1.302 2 Q N 1.674 121.464 119.800 -0.017 0.000 2.616 2 Q HA 0.102 4.443 4.340 0.000 0.000 0.269 2 Q C -0.425 175.645 176.000 0.117 0.000 1.148 2 Q CA 0.044 55.870 55.803 0.039 0.000 1.003 2 Q CB 0.120 28.886 28.738 0.048 0.000 1.322 2 Q HN 0.524 nan 8.270 nan 0.000 0.518 3 N N 0.503 119.232 118.700 0.048 0.000 2.441 3 N HA -0.083 4.657 4.740 0.000 0.000 0.251 3 N C 0.661 176.109 175.510 -0.103 0.000 1.242 3 N CA 0.188 53.248 53.050 0.017 0.000 0.898 3 N CB 0.564 39.042 38.487 -0.015 0.000 1.100 3 N HN 0.788 nan 8.380 nan 0.000 0.443 4 I N 2.178 122.576 120.570 -0.287 0.000 2.454 4 I HA -0.278 3.893 4.170 0.000 0.000 0.254 4 I C 2.015 177.638 176.117 -0.824 0.000 1.156 4 I CA 1.317 62.059 61.300 -0.931 0.000 1.433 4 I CB -0.121 37.302 38.000 -0.962 0.000 1.082 4 I HN 0.736 nan 8.210 nan 0.000 0.432 5 T N -1.772 112.518 114.554 -0.440 0.000 2.881 5 T HA -0.183 4.167 4.350 0.000 0.000 0.270 5 T C 1.599 176.114 174.700 -0.309 0.000 1.068 5 T CA 0.870 62.791 62.100 -0.298 0.000 1.131 5 T CB -0.235 68.594 68.868 -0.065 0.000 0.871 5 T HN 0.335 nan 8.240 nan 0.000 0.479 6 Q N 1.904 121.531 119.800 -0.289 0.000 2.360 6 Q HA 0.237 4.577 4.340 0.000 0.000 0.202 6 Q C 1.186 177.014 176.000 -0.288 0.000 0.915 6 Q CA 0.127 55.802 55.803 -0.213 0.000 0.943 6 Q CB 0.057 28.732 28.738 -0.106 0.000 1.064 6 Q HN 0.811 nan 8.270 nan 0.000 0.511 7 S N 0.422 115.773 115.700 -0.583 0.000 2.576 7 S HA 0.021 4.491 4.470 0.000 0.000 0.272 7 S C 1.232 175.454 174.600 -0.629 0.000 1.352 7 S CA -0.662 57.075 58.200 -0.772 0.000 1.021 7 S CB 0.389 62.501 63.200 -1.814 0.000 0.887 7 S HN 0.557 nan 8.310 nan 0.000 0.542 8 W N 2.383 123.454 121.300 -0.383 0.000 2.350 8 W HA -0.165 4.495 4.660 0.001 0.000 0.289 8 W C 1.320 177.745 176.519 -0.158 0.000 1.215 8 W CA 1.029 58.270 57.345 -0.175 0.000 1.236 8 W CB -1.202 28.253 29.460 -0.008 0.000 1.130 8 W HN 0.824 nan 8.180 nan 0.000 0.541 9 F N 0.562 119.932 119.950 -0.968 0.000 2.234 9 F HA 0.070 4.597 4.527 0.000 0.000 0.296 9 F C 2.242 177.775 175.800 -0.445 0.000 1.089 9 F CA 0.817 58.247 58.000 -0.950 0.000 1.343 9 F CB -1.617 36.518 39.000 -1.441 0.000 1.040 9 F HN -0.258 nan 8.300 nan 0.000 0.498 10 V N 0.732 120.219 119.914 -0.712 0.000 2.307 10 V HA -0.217 3.904 4.120 0.000 0.000 0.245 10 V C 2.632 178.586 176.094 -0.234 0.000 1.045 10 V CA 1.795 63.852 62.300 -0.405 0.000 1.024 10 V CB -0.750 30.731 31.823 -0.570 0.000 0.651 10 V HN 0.338 nan 8.190 nan 0.000 0.449 11 Q N 0.330 119.979 119.800 -0.252 0.000 2.135 11 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 11 Q C 2.396 178.369 176.000 -0.046 0.000 0.981 11 Q CA 1.937 57.668 55.803 -0.118 0.000 0.856 11 Q CB -0.866 27.816 28.738 -0.093 0.000 0.902 11 Q HN 0.690 nan 8.270 nan 0.000 0.425 12 G N 0.410 109.212 108.800 0.004 0.000 2.402 12 G HA2 -0.212 3.749 3.960 0.000 0.000 0.216 12 G HA3 -0.212 3.749 3.960 0.000 0.000 0.216 12 G C 1.451 176.371 174.900 0.033 0.000 1.162 12 G CA 0.598 45.743 45.100 0.076 0.000 0.777 12 G HN 0.173 nan 8.290 nan 0.000 0.539 13 M N 0.282 119.886 119.600 0.006 0.000 2.132 13 M HA 0.085 4.565 4.480 0.000 0.000 0.263 13 M C 2.635 178.900 176.300 -0.059 0.000 1.065 13 M CA 0.911 56.203 55.300 -0.014 0.000 1.122 13 M CB -0.861 31.736 32.600 -0.004 0.000 1.365 13 M HN 0.234 nan 8.290 nan 0.000 0.411 14 I N -0.090 120.449 120.570 -0.052 0.000 2.179 14 I HA -0.328 3.842 4.170 0.000 0.000 0.242 14 I C 2.618 178.703 176.117 -0.053 0.000 1.088 14 I CA 1.309 62.576 61.300 -0.055 0.000 1.357 14 I CB -0.474 37.501 38.000 -0.043 0.000 1.051 14 I HN 0.320 nan 8.210 nan 0.000 0.409 15 K N 1.178 121.548 120.400 -0.050 0.000 2.026 15 K HA -0.194 4.126 4.320 0.000 0.000 0.208 15 K C 2.217 178.756 176.600 -0.103 0.000 1.048 15 K CA 1.573 57.817 56.287 -0.070 0.000 0.929 15 K CB -0.114 32.343 32.500 -0.072 0.000 0.713 15 K HN 0.301 nan 8.250 nan 0.000 0.439 16 A N 0.698 123.473 122.820 -0.075 0.000 1.873 16 A HA -0.151 4.169 4.320 0.000 0.000 0.215 16 A C 2.202 179.821 177.584 0.058 0.000 1.186 16 A CA 2.292 54.314 52.037 -0.025 0.000 0.616 16 A CB -1.154 17.903 19.000 0.096 0.000 0.823 16 A HN 0.629 nan 8.150 nan 0.000 0.442 17 T N -3.195 111.297 114.554 -0.104 0.000 2.821 17 T HA -0.118 4.233 4.350 0.000 0.000 0.267 17 T C 1.808 176.565 174.700 0.096 0.000 1.046 17 T CA 2.005 63.945 62.100 -0.267 0.000 1.139 17 T CB -0.969 67.495 68.868 -0.673 0.000 0.871 17 T HN 0.310 nan 8.240 nan 0.000 0.454 18 T N 1.973 116.565 114.554 0.064 0.000 2.777 18 T HA -0.077 4.274 4.350 0.000 0.000 0.266 18 T C 1.711 176.515 174.700 0.173 0.000 1.040 18 T CA 1.422 63.614 62.100 0.152 0.000 1.141 18 T CB -0.579 68.329 68.868 0.067 0.000 0.868 18 T HN 0.388 nan 8.240 nan 0.000 0.444 19 D N 1.414 121.845 120.400 0.052 0.000 2.117 19 D HA -0.020 4.620 4.640 0.000 0.000 0.197 19 D C 2.324 178.672 176.300 0.081 0.000 0.987 19 D CA 1.253 55.240 54.000 -0.022 0.000 0.829 19 D CB -0.452 40.153 40.800 -0.325 0.000 0.961 19 D HN 0.403 nan 8.370 nan 0.000 0.460 20 A N 0.884 123.891 122.820 0.312 0.000 1.930 20 A HA -0.152 4.168 4.320 0.000 0.000 0.217 20 A C 2.142 179.803 177.584 0.128 0.000 1.175 20 A CA 1.148 53.346 52.037 0.268 0.000 0.627 20 A CB -1.182 18.225 19.000 0.677 0.000 0.815 20 A HN 0.509 nan 8.150 nan 0.000 0.443 21 W N 0.854 122.242 121.300 0.147 0.000 2.335 21 W HA -0.208 4.452 4.660 0.000 0.000 0.311 21 W C 1.448 177.944 176.519 -0.039 0.000 1.213 21 W CA 1.787 59.177 57.345 0.074 0.000 1.274 21 W CB -0.409 29.121 29.460 0.117 0.000 1.148 21 W HN 0.295 nan 8.180 nan 0.000 0.498 22 L N 1.122 122.176 121.223 -0.281 0.000 2.191 22 L HA -0.207 4.133 4.340 0.000 0.000 0.212 22 L C 2.538 179.129 176.870 -0.465 0.000 1.103 22 L CA 1.073 55.664 54.840 -0.415 0.000 0.769 22 L CB -0.773 41.193 42.059 -0.155 0.000 0.908 22 L HN -0.186 nan 8.230 nan 0.000 0.438 23 K N 0.318 120.385 120.400 -0.556 0.000 2.439 23 K HA 0.027 4.347 4.320 0.000 0.000 0.197 23 K C 1.334 177.552 176.600 -0.635 0.000 1.041 23 K CA 0.893 56.705 56.287 -0.791 0.000 0.970 23 K CB -0.173 31.252 32.500 -1.793 0.000 0.773 23 K HN 0.408 nan 8.250 nan 0.000 0.479 24 G N 0.618 109.107 108.800 -0.519 0.000 2.137 24 G HA2 -0.165 3.795 3.960 0.000 0.000 0.237 24 G HA3 -0.165 3.795 3.960 0.000 0.000 0.237 24 G C 0.172 175.081 174.900 0.014 0.000 1.002 24 G CA 0.109 45.029 45.100 -0.301 0.000 0.702 24 G HN 0.229 nan 8.290 nan 0.000 0.515 25 W N 0.534 121.762 121.300 -0.120 0.000 3.278 25 W HA 0.399 5.059 4.660 0.000 0.000 0.308 25 W C 0.344 176.754 176.519 -0.182 0.000 1.253 25 W CA -0.221 57.061 57.345 -0.106 0.000 1.759 25 W CB 0.235 29.631 29.460 -0.107 0.000 1.093 25 W HN 0.289 nan 8.180 nan 0.000 0.648 26 D N 1.554 121.977 120.400 0.039 0.000 2.849 26 D HA -0.023 4.617 4.640 0.000 0.000 0.314 26 D C 0.194 176.512 176.300 0.029 0.000 1.210 26 D CA 0.065 53.971 54.000 -0.157 0.000 0.756 26 D CB 0.955 41.542 40.800 -0.355 0.000 1.222 26 D HN 0.055 nan 8.370 nan 0.000 0.521 27 E N 1.339 121.553 120.200 0.023 0.000 2.415 27 E HA 0.045 4.395 4.350 0.000 0.000 0.262 27 E C 0.864 177.351 176.600 -0.189 0.000 1.038 27 E CA -0.044 56.388 56.400 0.053 0.000 0.921 27 E CB 1.868 31.595 29.700 0.045 0.000 0.950 27 E HN 0.297 nan 8.360 nan 0.000 0.438 28 R N 1.946 122.187 120.500 -0.431 0.000 3.835 28 R HA -0.294 4.046 4.340 0.000 0.000 0.455 28 R C 0.778 176.424 176.300 -1.090 0.000 0.241 28 R CA 2.108 57.608 56.100 -1.000 0.000 1.439 28 R CB -1.532 28.507 30.300 -0.436 0.000 0.987 28 R HN 0.921 nan 8.270 nan 0.000 0.570 29 N N 1.045 119.464 118.700 -0.468 0.000 2.276 29 N HA 0.097 4.838 4.740 0.000 0.000 0.212 29 N C 0.239 175.654 175.510 -0.157 0.000 1.127 29 N CA 0.659 53.646 53.050 -0.104 0.000 0.834 29 N CB 0.443 39.014 38.487 0.140 0.000 1.014 29 N HN 0.572 nan 8.380 nan 0.000 0.491 30 G N -0.165 108.456 108.800 -0.298 0.000 2.398 30 G HA2 0.449 4.409 3.960 0.000 0.000 0.246 30 G HA3 0.449 4.409 3.960 0.000 0.000 0.246 30 G C 0.524 174.908 174.900 -0.860 0.000 1.289 30 G CA 0.381 45.160 45.100 -0.535 0.000 0.869 30 G HN 0.570 nan 8.290 nan 0.000 0.543 31 G N 1.490 109.840 108.800 -0.750 0.000 2.690 31 G HA2 0.288 4.248 3.960 0.000 0.000 0.686 31 G HA3 0.288 4.248 3.960 0.000 0.000 0.686 31 G C -0.699 174.115 174.900 -0.143 0.000 1.277 31 G CA -0.259 44.416 45.100 -0.708 0.000 0.799 31 G HN 1.853 nan 8.290 nan 0.000 0.613 32 N N -1.473 117.345 118.700 0.197 0.000 2.859 32 N HA 0.730 5.470 4.740 0.000 0.000 0.250 32 N C -1.448 174.281 175.510 0.365 0.000 1.341 32 N CA -0.950 52.315 53.050 0.358 0.000 0.881 32 N CB 2.099 40.704 38.487 0.196 0.000 1.516 32 N HN 1.329 nan 8.380 nan 0.000 0.503 33 L N 0.144 121.478 121.223 0.184 0.000 2.493 33 L HA 0.841 5.182 4.340 0.000 0.000 0.265 33 L C -1.382 175.549 176.870 0.100 0.000 0.954 33 L CA 0.041 55.006 54.840 0.208 0.000 0.844 33 L CB 2.170 44.304 42.059 0.126 0.000 1.302 33 L HN 0.953 nan 8.230 nan 0.000 0.405 34 T N 2.494 117.216 114.554 0.280 0.000 2.886 34 T HA 0.740 5.090 4.350 0.000 0.000 0.292 34 T C -1.287 173.719 174.700 0.509 0.000 1.012 34 T CA -0.629 61.686 62.100 0.358 0.000 0.982 34 T CB 1.618 70.748 68.868 0.437 0.000 1.018 34 T HN 0.711 nan 8.240 nan 0.000 0.451 35 L N 1.913 123.385 121.223 0.414 0.000 2.406 35 L HA 0.651 4.992 4.340 0.000 0.000 0.272 35 L C -0.135 176.838 176.870 0.171 0.000 0.980 35 L CA -0.878 54.157 54.840 0.325 0.000 0.831 35 L CB 1.902 44.087 42.059 0.209 0.000 1.253 35 L HN 0.892 nan 8.230 nan 0.000 0.406 36 R N 4.896 125.392 120.500 -0.006 0.000 2.298 36 R HA 0.602 4.943 4.340 0.000 0.000 0.310 36 R C -1.178 174.920 176.300 -0.336 0.000 1.068 36 R CA -0.244 55.501 56.100 -0.593 0.000 0.957 36 R CB 0.402 30.337 30.300 -0.608 0.000 1.003 36 R HN 0.825 nan 8.270 nan 0.000 0.454 37 L N 2.321 123.280 121.223 -0.440 0.000 2.347 37 L HA 0.485 4.826 4.340 0.000 0.000 0.268 37 L C -0.293 176.431 176.870 -0.243 0.000 1.019 37 L CA -1.166 53.503 54.840 -0.285 0.000 0.806 37 L CB 1.547 43.345 42.059 -0.435 0.000 1.339 37 L HN 0.603 nan 8.230 nan 0.000 0.463 38 D N -0.872 119.448 120.400 -0.133 0.000 2.272 38 D HA 0.152 4.792 4.640 0.000 0.000 0.247 38 D C 0.175 176.433 176.300 -0.071 0.000 0.990 38 D CA -0.439 53.510 54.000 -0.085 0.000 0.931 38 D CB 1.620 42.412 40.800 -0.013 0.000 1.195 38 D HN 0.366 nan 8.370 nan 0.000 0.477 39 D N 0.751 121.129 120.400 -0.037 0.000 2.149 39 D HA -0.149 4.492 4.640 0.000 0.000 0.198 39 D C 1.716 178.041 176.300 0.042 0.000 0.990 39 D CA 1.136 55.139 54.000 0.006 0.000 0.839 39 D CB -0.027 40.786 40.800 0.023 0.000 0.948 39 D HN 0.449 nan 8.370 nan 0.000 0.460 40 A N 0.997 123.842 122.820 0.043 0.000 2.019 40 A HA -0.185 4.136 4.320 0.000 0.000 0.219 40 A C 1.755 179.407 177.584 0.114 0.000 1.164 40 A CA 1.486 53.564 52.037 0.069 0.000 0.644 40 A CB -0.224 18.812 19.000 0.061 0.000 0.805 40 A HN 0.074 nan 8.150 nan 0.000 0.449 41 D N 0.144 120.608 120.400 0.106 0.000 2.117 41 D HA -0.119 4.522 4.640 0.000 0.000 0.198 41 D C 1.892 178.322 176.300 0.217 0.000 0.982 41 D CA 1.823 55.927 54.000 0.174 0.000 0.828 41 D CB -0.257 40.512 40.800 -0.052 0.000 0.967 41 D HN 0.765 nan 8.370 nan 0.000 0.464 42 I N -2.262 118.373 120.570 0.108 0.000 3.462 42 I HA 0.260 4.431 4.170 0.000 0.000 0.290 42 I C 2.247 178.591 176.117 0.378 0.000 1.236 42 I CA 0.126 61.611 61.300 0.309 0.000 1.418 42 I CB -0.058 38.045 38.000 0.172 0.000 1.102 42 I HN -0.222 nan 8.210 nan 0.000 0.441 43 A N 2.648 125.603 122.820 0.225 0.000 1.917 43 A HA -0.095 4.225 4.320 0.000 0.000 0.219 43 A C 0.218 177.828 177.584 0.042 0.000 1.182 43 A CA 2.058 54.195 52.037 0.167 0.000 0.633 43 A CB -2.095 16.978 19.000 0.121 0.000 0.819 43 A HN 0.418 nan 8.150 nan 0.000 0.448 44 P HA -0.109 nan 4.420 nan 0.000 0.225 44 P C 0.190 177.074 177.300 -0.694 0.000 1.148 44 P CA 0.946 63.810 63.100 -0.393 0.000 0.779 44 P CB -0.167 31.226 31.700 -0.512 0.000 0.780 45 Y N -2.164 117.953 120.300 -0.305 0.000 2.571 45 Y HA 0.053 4.604 4.550 0.001 0.000 0.275 45 Y C 2.091 177.504 175.900 -0.812 0.000 1.179 45 Y CA -0.335 57.517 58.100 -0.412 0.000 1.242 45 Y CB -1.119 37.249 38.460 -0.154 0.000 1.126 45 Y HN 0.206 nan 8.280 nan 0.000 0.524 46 H N -1.860 116.786 119.070 -0.706 0.000 2.431 46 H HA -0.186 4.370 4.556 0.000 0.000 0.297 46 H C 1.097 176.028 175.328 -0.662 0.000 1.115 46 H CA 1.850 57.216 56.048 -1.137 0.000 1.277 46 H CB -0.420 29.047 29.762 -0.492 0.000 1.372 46 H HN 0.135 nan 8.280 nan 0.000 0.516 47 D N 0.158 120.359 120.400 -0.332 0.000 2.264 47 D HA -0.101 4.540 4.640 0.000 0.000 0.208 47 D C 0.998 177.281 176.300 -0.028 0.000 0.966 47 D CA 1.003 54.966 54.000 -0.063 0.000 0.864 47 D CB -0.336 40.413 40.800 -0.084 0.000 0.933 47 D HN 0.696 nan 8.370 nan 0.000 0.499 48 N N -0.774 117.892 118.700 -0.056 0.000 2.353 48 N HA -0.000 4.740 4.740 0.000 0.000 0.185 48 N C -0.023 175.706 175.510 0.366 0.000 1.098 48 N CA -0.310 52.822 53.050 0.135 0.000 0.872 48 N CB 0.287 38.846 38.487 0.121 0.000 0.970 48 N HN -0.045 nan 8.380 nan 0.000 0.467 49 F N 1.459 121.513 119.950 0.173 0.000 2.444 49 F HA 0.133 4.660 4.527 0.001 0.000 0.331 49 F C 1.250 177.117 175.800 0.111 0.000 1.167 49 F CA -1.206 56.906 58.000 0.186 0.000 1.262 49 F CB -0.168 38.955 39.000 0.206 0.000 1.196 49 F HN -0.002 nan 8.300 nan 0.000 0.583 50 H N 1.458 120.745 119.070 0.361 0.000 2.897 50 H HA 0.008 4.565 4.556 0.001 0.000 0.347 50 H C 1.173 176.624 175.328 0.205 0.000 1.068 50 H CA 0.134 56.306 56.048 0.207 0.000 1.426 50 H CB 0.722 30.564 29.762 0.132 0.000 1.410 50 H HN 0.389 nan 8.280 nan 0.000 0.597 51 Q N 1.964 121.927 119.800 0.271 0.000 2.124 51 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 51 Q C -0.082 176.019 176.000 0.169 0.000 0.977 51 Q CA 1.439 57.356 55.803 0.190 0.000 0.850 51 Q CB 0.244 29.063 28.738 0.134 0.000 0.901 51 Q HN 0.728 nan 8.270 nan 0.000 0.429 52 Q N 0.698 120.600 119.800 0.169 0.000 3.064 52 Q HA 0.320 4.660 4.340 0.000 0.000 0.258 52 Q C -2.437 173.640 176.000 0.129 0.000 0.972 52 Q CA -1.589 54.289 55.803 0.126 0.000 0.761 52 Q CB 1.444 30.233 28.738 0.086 0.000 1.281 52 Q HN 0.024 nan 8.270 nan 0.000 0.455 53 P HA -0.055 nan 4.420 nan 0.000 0.262 53 P C -0.396 177.020 177.300 0.195 0.000 1.182 53 P CA 0.281 63.490 63.100 0.180 0.000 0.761 53 P CB 0.580 32.421 31.700 0.235 0.000 0.795 54 R N 2.060 122.598 120.500 0.063 0.000 2.594 54 R HA 0.233 4.573 4.340 0.000 0.000 0.272 54 R C -0.241 176.075 176.300 0.026 0.000 1.074 54 R CA -0.018 56.103 56.100 0.034 0.000 1.105 54 R CB 0.167 30.433 30.300 -0.058 0.000 1.008 54 R HN 0.475 nan 8.270 nan 0.000 0.472 55 Y N 2.854 123.035 120.300 -0.199 0.000 2.360 55 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 55 Y C -0.714 174.950 175.900 -0.393 0.000 1.039 55 Y CA -0.819 57.014 58.100 -0.444 0.000 1.109 55 Y CB 0.931 39.101 38.460 -0.484 0.000 1.201 55 Y HN 0.398 nan 8.280 nan 0.000 0.458 56 I N 8.118 127.918 120.570 -1.284 0.000 2.569 56 I HA 0.377 4.548 4.170 0.000 0.000 0.290 56 I C -2.566 172.749 176.117 -1.336 0.000 1.088 56 I CA -2.336 58.336 61.300 -1.047 0.000 1.047 56 I CB 2.461 39.968 38.000 -0.822 0.000 1.237 56 I HN 0.462 nan 8.210 nan 0.000 0.421 57 P HA 0.305 nan 4.420 nan 0.000 0.274 57 P C -0.699 176.451 177.300 -0.249 0.000 1.237 57 P CA -0.304 62.550 63.100 -0.410 0.000 0.793 57 P CB 0.866 32.489 31.700 -0.129 0.000 0.977 58 L N 0.889 122.068 121.223 -0.075 0.000 2.439 58 L HA 0.177 4.517 4.340 0.000 0.000 0.259 58 L C 1.930 178.814 176.870 0.024 0.000 1.129 58 L CA -0.132 54.740 54.840 0.055 0.000 0.803 58 L CB 0.478 42.626 42.059 0.148 0.000 1.161 58 L HN 0.424 nan 8.230 nan 0.000 0.462 59 S N -0.385 115.334 115.700 0.030 0.000 2.461 59 S HA -0.029 4.442 4.470 0.000 0.000 0.228 59 S C 0.284 174.899 174.600 0.025 0.000 1.005 59 S CA 0.074 58.284 58.200 0.016 0.000 0.942 59 S CB -0.174 63.031 63.200 0.008 0.000 0.776 59 S HN 0.701 nan 8.310 nan 0.000 0.514 60 Q N -0.496 119.331 119.800 0.044 0.000 2.522 60 Q HA 0.570 4.911 4.340 0.000 0.000 0.285 60 Q C -3.524 172.515 176.000 0.066 0.000 0.982 60 Q CA -2.523 53.308 55.803 0.045 0.000 0.805 60 Q CB 0.581 29.341 28.738 0.037 0.000 1.457 60 Q HN -0.048 nan 8.270 nan 0.000 0.394 61 P HA 0.121 nan 4.420 nan 0.000 0.268 61 P C -0.887 176.458 177.300 0.076 0.000 1.204 61 P CA 0.277 63.418 63.100 0.069 0.000 0.768 61 P CB 0.329 32.062 31.700 0.054 0.000 0.842 62 M N 4.695 124.349 119.600 0.089 0.000 2.693 62 M HA 0.205 4.685 4.480 0.000 0.000 0.224 62 M C -1.825 174.517 176.300 0.070 0.000 1.149 62 M CA -1.510 53.840 55.300 0.084 0.000 0.622 62 M CB 1.991 34.657 32.600 0.109 0.000 1.443 62 M HN 0.155 nan 8.290 nan 0.000 0.431 63 P HA -0.158 nan 4.420 nan 0.000 0.219 63 P C 1.419 178.746 177.300 0.044 0.000 1.146 63 P CA 0.945 64.076 63.100 0.052 0.000 0.808 63 P CB 0.271 31.997 31.700 0.044 0.000 0.779 64 L N -0.922 120.326 121.223 0.042 0.000 2.265 64 L HA -0.060 4.280 4.340 0.000 0.000 0.215 64 L C 1.908 178.795 176.870 0.029 0.000 1.117 64 L CA 1.612 56.473 54.840 0.035 0.000 0.782 64 L CB -0.976 41.107 42.059 0.040 0.000 0.914 64 L HN -0.115 nan 8.230 nan 0.000 0.441 65 L N -0.320 120.922 121.223 0.031 0.000 2.628 65 L HA 0.309 4.650 4.340 0.000 0.000 0.229 65 L C 1.088 177.981 176.870 0.038 0.000 1.137 65 L CA -0.215 54.637 54.840 0.020 0.000 0.909 65 L CB -0.744 41.298 42.059 -0.028 0.000 1.137 65 L HN 0.177 nan 8.230 nan 0.000 0.470 66 A N 0.909 123.757 122.820 0.047 0.000 2.567 66 A HA -0.005 4.315 4.320 0.000 0.000 0.240 66 A C 1.000 178.613 177.584 0.048 0.000 1.053 66 A CA 0.251 52.325 52.037 0.061 0.000 0.755 66 A CB -0.142 18.890 19.000 0.054 0.000 0.978 66 A HN 0.669 nan 8.150 nan 0.000 0.507 67 N N -0.073 118.670 118.700 0.071 0.000 2.753 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.228 175.292 175.510 0.018 0.000 1.097 67 N CA 1.729 54.812 53.050 0.056 0.000 0.786 67 N CB -1.811 36.698 38.487 0.038 0.000 1.137 67 N HN 0.723 nan 8.380 nan 0.000 0.566 68 T N 2.433 116.991 114.554 0.006 0.000 2.767 68 T HA 0.415 4.766 4.350 0.000 0.000 0.288 68 T C -2.270 172.367 174.700 -0.105 0.000 0.963 68 T CA -1.000 61.035 62.100 -0.108 0.000 1.019 68 T CB 2.446 71.210 68.868 -0.174 0.000 0.923 68 T HN 0.003 nan 8.240 nan 0.000 0.468 69 P HA 0.599 nan 4.420 nan 0.000 0.286 69 P C -1.208 175.871 177.300 -0.369 0.000 1.261 69 P CA -0.609 62.399 63.100 -0.154 0.000 0.821 69 P CB 0.743 32.347 31.700 -0.160 0.000 1.013 70 F N 0.821 120.691 119.950 -0.133 0.000 2.599 70 F HA 0.525 5.053 4.527 0.001 0.000 0.311 70 F C 0.127 175.881 175.800 -0.078 0.000 1.076 70 F CA -0.981 56.949 58.000 -0.116 0.000 0.937 70 F CB 1.926 40.898 39.000 -0.047 0.000 1.282 70 F HN 0.138 nan 8.300 nan 0.000 0.460 71 I N 3.635 124.287 120.570 0.138 0.000 2.441 71 I HA 0.765 4.936 4.170 0.000 0.000 0.295 71 I C -1.297 174.908 176.117 0.147 0.000 0.994 71 I CA -0.766 60.605 61.300 0.117 0.000 1.144 71 I CB 1.108 39.150 38.000 0.069 0.000 1.314 71 I HN 0.481 nan 8.210 nan 0.000 0.445 72 V N 2.670 122.644 119.914 0.100 0.000 3.078 72 V HA 0.689 4.809 4.120 0.000 0.000 0.311 72 V C -0.176 175.923 176.094 0.008 0.000 1.138 72 V CA -0.399 61.917 62.300 0.026 0.000 1.007 72 V CB 1.492 33.269 31.823 -0.075 0.000 1.045 72 V HN 0.799 nan 8.190 nan 0.000 0.432 73 T N 0.543 115.082 114.554 -0.024 0.000 2.913 73 T HA 0.733 5.084 4.350 0.000 0.000 0.287 73 T C 0.493 175.191 174.700 -0.003 0.000 1.008 73 T CA 0.126 62.229 62.100 0.006 0.000 1.067 73 T CB 1.141 70.046 68.868 0.061 0.000 0.996 73 T HN 1.631 nan 8.240 nan 0.000 0.513 74 G N 0.298 109.114 108.800 0.025 0.000 2.451 74 G HA2 0.453 4.413 3.960 0.000 0.000 0.303 74 G HA3 0.453 4.413 3.960 0.000 0.000 0.303 74 G C -0.146 174.781 174.900 0.044 0.000 1.166 74 G CA -0.798 44.310 45.100 0.014 0.000 0.884 74 G HN 0.873 nan 8.290 nan 0.000 0.514 75 S N -0.498 115.218 115.700 0.027 0.000 2.533 75 S HA 0.414 4.884 4.470 0.000 0.000 0.282 75 S C 1.613 176.255 174.600 0.071 0.000 1.304 75 S CA 1.062 59.291 58.200 0.049 0.000 1.063 75 S CB 0.084 63.302 63.200 0.030 0.000 0.881 75 S HN 2.178 nan 8.310 nan 0.000 0.493 76 G N 3.870 112.735 108.800 0.109 0.000 2.184 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 76 G C 0.008 175.030 174.900 0.204 0.000 0.975 76 G CA 0.308 45.494 45.100 0.144 0.000 0.642 76 G HN 0.648 nan 8.290 nan 0.000 0.536 77 K N -0.101 120.412 120.400 0.189 0.000 2.118 77 K HA 0.614 4.934 4.320 0.000 0.000 0.264 77 K C -0.144 176.712 176.600 0.427 0.000 1.000 77 K CA -0.737 55.677 56.287 0.212 0.000 0.929 77 K CB 0.549 33.123 32.500 0.122 0.000 1.021 77 K HN 0.017 nan 8.250 nan 0.000 0.463 78 F N 1.747 121.727 119.950 0.050 0.000 2.408 78 F HA 0.198 4.725 4.527 -0.000 0.000 0.344 78 F C 1.444 177.332 175.800 0.147 0.000 1.112 78 F CA -1.490 56.542 58.000 0.052 0.000 1.096 78 F CB 0.172 39.130 39.000 -0.069 0.000 1.129 78 F HN 0.370 nan 8.300 nan 0.000 0.486 79 F N 1.522 121.527 119.950 0.091 0.000 2.154 79 F HA -0.183 4.345 4.527 0.000 0.000 0.301 79 F C 2.496 178.279 175.800 -0.027 0.000 1.087 79 F CA 1.245 59.286 58.000 0.069 0.000 1.274 79 F CB -0.477 38.607 39.000 0.140 0.000 1.009 79 F HN 0.467 nan 8.300 nan 0.000 0.485 80 R N 0.716 121.182 120.500 -0.057 0.000 2.159 80 R HA -0.158 4.183 4.340 0.000 0.000 0.237 80 R C 1.272 177.404 176.300 -0.280 0.000 1.131 80 R CA 1.285 57.032 56.100 -0.588 0.000 0.982 80 R CB -0.454 29.022 30.300 -1.372 0.000 0.868 80 R HN 0.255 nan 8.270 nan 0.000 0.453 81 N N -0.125 118.515 118.700 -0.099 0.000 2.373 81 N HA -0.027 4.713 4.740 0.000 0.000 0.181 81 N C 1.631 177.110 175.510 -0.051 0.000 1.082 81 N CA 0.266 53.266 53.050 -0.083 0.000 0.885 81 N CB 0.199 38.635 38.487 -0.086 0.000 0.977 81 N HN -0.027 nan 8.380 nan 0.000 0.462 82 V N 2.397 122.294 119.914 -0.028 0.000 2.324 82 V HA -0.291 3.829 4.120 0.000 0.000 0.250 82 V C 2.572 178.649 176.094 -0.027 0.000 1.060 82 V CA 1.997 64.279 62.300 -0.029 0.000 1.042 82 V CB -0.669 31.117 31.823 -0.061 0.000 0.650 82 V HN 0.505 nan 8.190 nan 0.000 0.450 83 Q N -0.104 119.676 119.800 -0.033 0.000 2.224 83 Q HA -0.137 4.204 4.340 0.000 0.000 0.203 83 Q C 2.052 178.038 176.000 -0.024 0.000 0.970 83 Q CA 1.714 57.502 55.803 -0.024 0.000 0.865 83 Q CB -0.376 28.351 28.738 -0.019 0.000 0.922 83 Q HN 0.579 nan 8.270 nan 0.000 0.445 84 L N -0.079 121.122 121.223 -0.036 0.000 2.209 84 L HA 0.110 4.451 4.340 0.000 0.000 0.207 84 L C 0.524 177.375 176.870 -0.032 0.000 1.094 84 L CA 0.477 55.295 54.840 -0.037 0.000 0.790 84 L CB 0.262 42.288 42.059 -0.054 0.000 0.932 84 L HN 0.191 nan 8.230 nan 0.000 0.447 85 D N -1.543 118.837 120.400 -0.032 0.000 2.584 85 D HA 0.150 4.790 4.640 0.000 0.000 0.238 85 D C -2.096 174.190 176.300 -0.023 0.000 1.302 85 D CA -1.301 52.680 54.000 -0.032 0.000 0.884 85 D CB 1.171 41.939 40.800 -0.054 0.000 1.456 85 D HN -0.218 nan 8.370 nan 0.000 0.528 86 P HA -0.102 nan 4.420 nan 0.000 0.216 86 P C 1.230 178.540 177.300 0.016 0.000 1.153 86 P CA 1.398 64.550 63.100 0.087 0.000 0.858 86 P CB 0.333 32.147 31.700 0.190 0.000 0.789 87 A N -0.455 122.288 122.820 -0.128 0.000 2.067 87 A HA 0.002 4.322 4.320 0.000 0.000 0.219 87 A C 2.235 179.597 177.584 -0.370 0.000 1.158 87 A CA 1.731 53.424 52.037 -0.574 0.000 0.661 87 A CB -1.371 17.283 19.000 -0.577 0.000 0.801 87 A HN 0.207 nan 8.150 nan 0.000 0.452 88 A N -0.279 122.427 122.820 -0.190 0.000 1.970 88 A HA -0.038 4.282 4.320 0.000 0.000 0.216 88 A C 1.781 179.304 177.584 -0.101 0.000 1.170 88 A CA 1.280 53.236 52.037 -0.136 0.000 0.645 88 A CB -0.223 18.717 19.000 -0.101 0.000 0.816 88 A HN 0.529 nan 8.150 nan 0.000 0.447 89 N N -1.020 117.635 118.700 -0.076 0.000 2.294 89 N HA 0.256 4.996 4.740 0.000 0.000 0.186 89 N C -0.138 175.367 175.510 -0.007 0.000 1.107 89 N CA 0.265 53.298 53.050 -0.029 0.000 0.884 89 N CB 0.641 39.122 38.487 -0.010 0.000 1.030 89 N HN 0.344 nan 8.380 nan 0.000 0.482 90 L N -0.398 120.820 121.223 -0.008 0.000 2.323 90 L HA 0.739 5.079 4.340 0.000 0.000 0.265 90 L C 0.141 177.042 176.870 0.052 0.000 1.012 90 L CA -1.039 53.841 54.840 0.067 0.000 0.820 90 L CB 2.321 44.500 42.059 0.200 0.000 1.334 90 L HN -0.136 nan 8.230 nan 0.000 0.427 91 G N 0.947 109.826 108.800 0.132 0.000 2.667 91 G HA2 0.700 4.660 3.960 0.000 0.000 0.298 91 G HA3 0.700 4.660 3.960 0.000 0.000 0.298 91 G C -1.455 173.600 174.900 0.258 0.000 1.377 91 G CA -0.475 44.728 45.100 0.171 0.000 0.964 91 G HN 0.384 nan 8.290 nan 0.000 0.493 92 I N 1.529 122.305 120.570 0.343 0.000 2.321 92 I HA 0.433 4.603 4.170 0.000 0.000 0.291 92 I C 0.224 176.417 176.117 0.126 0.000 0.998 92 I CA -0.932 60.485 61.300 0.195 0.000 1.227 92 I CB 1.676 39.765 38.000 0.148 0.000 1.368 92 I HN 0.369 nan 8.210 nan 0.000 0.466 93 V N 3.400 123.377 119.914 0.105 0.000 2.864 93 V HA 0.633 4.754 4.120 0.000 0.000 0.314 93 V C -0.678 175.512 176.094 0.159 0.000 1.073 93 V CA -0.828 61.550 62.300 0.129 0.000 0.956 93 V CB 1.921 33.731 31.823 -0.022 0.000 1.023 93 V HN 0.769 nan 8.190 nan 0.000 0.435 94 K N 2.918 123.448 120.400 0.216 0.000 2.463 94 K HA 0.652 4.973 4.320 0.000 0.000 0.255 94 K C -1.246 175.533 176.600 0.297 0.000 0.942 94 K CA -0.644 55.763 56.287 0.201 0.000 0.814 94 K CB 2.169 34.747 32.500 0.130 0.000 1.122 94 K HN 0.751 nan 8.250 nan 0.000 0.425 95 V N 4.191 124.264 119.914 0.266 0.000 2.655 95 V HA -0.052 4.069 4.120 0.000 0.000 0.300 95 V C 0.513 176.753 176.094 0.244 0.000 1.044 95 V CA -0.194 62.273 62.300 0.279 0.000 1.095 95 V CB 0.720 32.663 31.823 0.201 0.000 0.952 95 V HN 0.939 nan 8.190 nan 0.000 0.485 96 D N 3.385 123.952 120.400 0.278 0.000 2.393 96 D HA 0.062 4.703 4.640 0.000 0.000 0.246 96 D C 1.117 177.517 176.300 0.166 0.000 1.275 96 D CA -0.204 53.951 54.000 0.259 0.000 0.979 96 D CB 0.465 41.465 40.800 0.333 0.000 1.101 96 D HN 0.302 nan 8.370 nan 0.000 0.505 97 S N -1.048 114.731 115.700 0.132 0.000 2.474 97 S HA -0.080 4.391 4.470 0.000 0.000 0.235 97 S C 0.414 175.061 174.600 0.079 0.000 0.997 97 S CA 0.781 59.035 58.200 0.089 0.000 0.949 97 S CB -0.204 63.037 63.200 0.068 0.000 0.766 97 S HN 0.458 nan 8.310 nan 0.000 0.517 98 D N -0.050 120.405 120.400 0.092 0.000 2.398 98 D HA 0.260 4.900 4.640 0.000 0.000 0.210 98 D C 1.197 177.550 176.300 0.088 0.000 1.094 98 D CA 0.364 54.411 54.000 0.078 0.000 0.839 98 D CB 0.240 41.082 40.800 0.070 0.000 0.963 98 D HN 0.347 nan 8.370 nan 0.000 0.506 99 G N 1.175 110.040 108.800 0.109 0.000 2.221 99 G HA2 -0.276 3.684 3.960 0.000 0.000 0.265 99 G HA3 -0.276 3.684 3.960 0.000 0.000 0.265 99 G C 0.991 175.967 174.900 0.127 0.000 1.041 99 G CA 0.476 45.646 45.100 0.117 0.000 0.807 99 G HN 0.471 nan 8.290 nan 0.000 0.502 100 A N -1.318 121.585 122.820 0.140 0.000 2.169 100 A HA 0.738 5.058 4.320 0.000 0.000 0.210 100 A C 1.511 179.162 177.584 0.111 0.000 1.168 100 A CA 1.451 53.565 52.037 0.128 0.000 0.813 100 A CB 0.409 19.488 19.000 0.132 0.000 0.861 100 A HN 2.190 nan 8.150 nan 0.000 0.481 101 G N -1.826 107.043 108.800 0.115 0.000 2.428 101 G HA2 0.505 4.466 3.960 0.000 0.000 0.304 101 G HA3 0.505 4.466 3.960 0.000 0.000 0.304 101 G C -1.310 173.552 174.900 -0.062 0.000 1.303 101 G CA -0.029 44.962 45.100 -0.182 0.000 0.825 101 G HN 0.843 nan 8.290 nan 0.000 0.484 102 Y N -1.952 118.122 120.300 -0.378 0.000 2.597 102 Y HA 0.818 5.368 4.550 0.000 0.000 0.340 102 Y C -0.937 174.826 175.900 -0.229 0.000 1.097 102 Y CA -1.471 56.567 58.100 -0.103 0.000 1.037 102 Y CB 1.012 39.485 38.460 0.022 0.000 1.305 102 Y HN 0.650 nan 8.280 nan 0.000 0.463 103 H N 1.425 120.649 119.070 0.257 0.000 2.463 103 H HA 0.565 5.121 4.556 0.001 0.000 0.332 103 H C -0.738 174.722 175.328 0.221 0.000 1.127 103 H CA -0.727 55.444 56.048 0.204 0.000 1.238 103 H CB 1.702 31.579 29.762 0.193 0.000 1.478 103 H HN 0.668 nan 8.280 nan 0.000 0.499 104 I N 4.621 125.351 120.570 0.266 0.000 2.269 104 I HA -0.003 4.168 4.170 0.000 0.000 0.293 104 I C 0.751 176.995 176.117 0.212 0.000 1.106 104 I CA 0.112 61.536 61.300 0.206 0.000 1.248 104 I CB 0.425 38.497 38.000 0.120 0.000 1.444 104 I HN 0.558 nan 8.210 nan 0.000 0.497 105 L N 5.018 126.321 121.223 0.134 0.000 2.156 105 L HA 0.014 4.354 4.340 0.000 0.000 0.208 105 L C 0.318 177.303 176.870 0.190 0.000 1.095 105 L CA 0.973 55.792 54.840 -0.035 0.000 0.770 105 L CB -0.095 41.612 42.059 -0.586 0.000 0.914 105 L HN 0.607 nan 8.230 nan 0.000 0.439 106 W N -0.809 120.529 121.300 0.064 0.000 3.296 106 W HA 0.479 5.140 4.660 0.001 0.000 0.314 106 W C 0.143 176.745 176.519 0.139 0.000 1.238 106 W CA 0.234 57.594 57.345 0.025 0.000 1.193 106 W CB 0.910 30.371 29.460 0.002 0.000 1.383 106 W HN 0.125 nan 8.180 nan 0.000 0.545 107 G N 2.605 110.918 108.800 -0.812 0.000 2.593 107 G HA2 -0.226 3.735 3.960 0.000 0.000 0.237 107 G HA3 -0.226 3.735 3.960 0.000 0.000 0.237 107 G C 0.089 174.882 174.900 -0.178 0.000 1.312 107 G CA -0.194 44.419 45.100 -0.811 0.000 0.896 107 G HN 1.721 nan 8.290 nan 0.000 0.574 108 L N -0.398 120.713 121.223 -0.187 0.000 3.854 108 L HA -0.215 4.125 4.340 0.000 0.000 0.460 108 L C 1.702 178.519 176.870 -0.089 0.000 1.228 108 L CA 0.865 55.648 54.840 -0.095 0.000 0.760 108 L CB -2.427 39.608 42.059 -0.040 0.000 1.597 108 L HN 1.417 nan 8.230 nan 0.000 0.852 109 T N -3.182 111.308 114.554 -0.106 0.000 2.748 109 T HA 0.182 4.532 4.350 0.000 0.000 0.304 109 T C 1.150 175.809 174.700 -0.067 0.000 1.041 109 T CA 0.043 62.101 62.100 -0.070 0.000 1.033 109 T CB 0.819 69.641 68.868 -0.076 0.000 0.995 109 T HN 0.427 nan 8.240 nan 0.000 0.536 110 N N 1.359 120.027 118.700 -0.055 0.000 2.725 110 N HA -0.174 4.567 4.740 0.000 0.000 0.251 110 N C -0.147 175.333 175.510 -0.050 0.000 1.031 110 N CA 1.142 54.162 53.050 -0.049 0.000 0.720 110 N CB -0.956 37.502 38.487 -0.048 0.000 0.930 110 N HN 0.854 nan 8.380 nan 0.000 0.543 111 E N -4.264 115.901 120.200 -0.057 0.000 2.791 111 E HA -0.253 4.097 4.350 0.000 0.000 0.271 111 E C 0.464 177.038 176.600 -0.044 0.000 1.044 111 E CA 1.248 57.617 56.400 -0.053 0.000 0.814 111 E CB -1.780 27.895 29.700 -0.041 0.000 1.400 111 E HN 0.722 nan 8.360 nan 0.000 0.423 112 A N 0.280 123.072 122.820 -0.047 0.000 2.366 112 A HA 0.513 4.833 4.320 0.000 0.000 0.249 112 A C 0.813 178.382 177.584 -0.025 0.000 1.084 112 A CA 0.208 52.224 52.037 -0.035 0.000 0.794 112 A CB 0.780 19.755 19.000 -0.042 0.000 1.034 112 A HN 0.503 nan 8.150 nan 0.000 0.491 113 V N -1.997 117.910 119.914 -0.012 0.000 3.102 113 V HA 0.766 4.887 4.120 0.000 0.000 0.312 113 V C -3.039 173.049 176.094 -0.010 0.000 1.135 113 V CA -2.680 59.623 62.300 0.004 0.000 1.022 113 V CB 1.431 33.258 31.823 0.007 0.000 1.056 113 V HN 0.684 nan 8.190 nan 0.000 0.436 114 P HA 0.165 nan 4.420 nan 0.000 0.271 114 P C 0.194 177.438 177.300 -0.093 0.000 1.233 114 P CA 0.237 63.271 63.100 -0.109 0.000 0.789 114 P CB 0.133 31.677 31.700 -0.260 0.000 0.951 115 T N 0.198 114.686 114.554 -0.111 0.000 2.923 115 T HA -0.060 4.290 4.350 0.000 0.000 0.309 115 T C 1.414 176.090 174.700 -0.040 0.000 1.059 115 T CA 0.852 62.917 62.100 -0.058 0.000 1.133 115 T CB -0.214 68.596 68.868 -0.096 0.000 1.053 115 T HN 0.484 nan 8.240 nan 0.000 0.530 116 S N 2.722 118.440 115.700 0.031 0.000 2.547 116 S HA 0.014 4.484 4.470 0.000 0.000 0.235 116 S C 1.031 175.678 174.600 0.077 0.000 0.980 116 S CA 0.331 58.559 58.200 0.046 0.000 0.941 116 S CB 0.035 63.279 63.200 0.074 0.000 0.763 116 S HN 0.796 nan 8.310 nan 0.000 0.532 117 E N 0.692 120.967 120.200 0.125 0.000 2.394 117 E HA 0.250 4.600 4.350 0.000 0.000 0.191 117 E C 1.093 177.810 176.600 0.195 0.000 1.044 117 E CA -0.223 56.315 56.400 0.229 0.000 0.939 117 E CB 0.092 30.038 29.700 0.411 0.000 1.089 117 E HN 0.383 nan 8.360 nan 0.000 0.456 118 L N 1.781 122.989 121.223 -0.024 0.000 2.081 118 L HA -0.139 4.202 4.340 0.000 0.000 0.212 118 L C -0.920 175.881 176.870 -0.114 0.000 1.080 118 L CA 2.141 56.840 54.840 -0.235 0.000 0.754 118 L CB -1.011 40.783 42.059 -0.442 0.000 0.893 118 L HN 0.084 nan 8.230 nan 0.000 0.433 119 P HA -0.174 nan 4.420 nan 0.000 0.214 119 P C 1.587 178.923 177.300 0.061 0.000 1.163 119 P CA 2.057 65.173 63.100 0.026 0.000 0.883 119 P CB -0.192 31.514 31.700 0.009 0.000 0.788 120 A N -0.781 122.075 122.820 0.060 0.000 1.908 120 A HA -0.270 4.051 4.320 0.000 0.000 0.218 120 A C 2.224 179.812 177.584 0.008 0.000 1.181 120 A CA 1.635 53.651 52.037 -0.035 0.000 0.627 120 A CB -1.768 17.160 19.000 -0.120 0.000 0.818 120 A HN 0.250 nan 8.150 nan 0.000 0.445 121 H N -1.771 117.375 119.070 0.128 0.000 2.276 121 H HA -0.068 4.489 4.556 0.000 0.000 0.301 121 H C 2.116 177.686 175.328 0.403 0.000 1.073 121 H CA 1.910 58.099 56.048 0.234 0.000 1.311 121 H CB -0.469 29.409 29.762 0.195 0.000 1.379 121 H HN 0.637 nan 8.280 nan 0.000 0.494 122 F N 0.817 120.879 119.950 0.186 0.000 2.186 122 F HA -0.161 4.366 4.527 0.001 0.000 0.299 122 F C 2.640 178.508 175.800 0.114 0.000 1.090 122 F CA 0.085 58.140 58.000 0.092 0.000 1.307 122 F CB -0.044 38.908 39.000 -0.081 0.000 1.019 122 F HN 0.024 nan 8.300 nan 0.000 0.489 123 L N -0.879 120.493 121.223 0.248 0.000 2.093 123 L HA -0.215 4.125 4.340 0.000 0.000 0.208 123 L C 2.453 179.382 176.870 0.098 0.000 1.085 123 L CA 0.991 55.911 54.840 0.133 0.000 0.755 123 L CB -0.701 41.397 42.059 0.065 0.000 0.904 123 L HN 0.020 nan 8.230 nan 0.000 0.435 124 S N -1.624 114.117 115.700 0.069 0.000 2.368 124 S HA -0.156 4.315 4.470 0.000 0.000 0.224 124 S C 1.900 176.525 174.600 0.042 0.000 1.029 124 S CA 0.679 58.879 58.200 0.000 0.000 0.988 124 S CB -0.371 62.771 63.200 -0.095 0.000 0.838 124 S HN 0.435 nan 8.310 nan 0.000 0.462 125 H N 0.409 119.560 119.070 0.134 0.000 2.319 125 H HA -0.109 4.447 4.556 0.000 0.000 0.299 125 H C 2.495 177.883 175.328 0.101 0.000 1.092 125 H CA 1.512 57.652 56.048 0.152 0.000 1.302 125 H CB -0.660 29.238 29.762 0.227 0.000 1.373 125 H HN 0.406 nan 8.280 nan 0.000 0.497 126 C N 1.129 120.556 119.300 0.212 0.000 2.413 126 C HA -0.101 4.359 4.460 0.000 0.000 0.276 126 C C 2.681 177.723 174.990 0.086 0.000 1.236 126 C CA 0.752 59.845 59.018 0.125 0.000 1.735 126 C CB -0.433 27.366 27.740 0.097 0.000 2.031 126 C HN 0.578 nan 8.230 nan 0.000 0.474 127 E N 0.568 120.808 120.200 0.067 0.000 2.106 127 E HA -0.100 4.250 4.350 0.000 0.000 0.192 127 E C 2.355 178.978 176.600 0.038 0.000 0.984 127 E CA 0.823 57.246 56.400 0.038 0.000 0.806 127 E CB -0.409 29.301 29.700 0.017 0.000 0.750 127 E HN 0.562 nan 8.360 nan 0.000 0.458 128 R N 0.479 121.008 120.500 0.048 0.000 2.115 128 R HA 0.052 4.392 4.340 0.000 0.000 0.226 128 R C 2.500 178.839 176.300 0.064 0.000 1.100 128 R CA 0.367 56.495 56.100 0.048 0.000 0.980 128 R CB -0.703 29.620 30.300 0.038 0.000 0.875 128 R HN 0.264 nan 8.270 nan 0.000 0.445 129 I N 1.107 121.728 120.570 0.086 0.000 2.163 129 I HA -0.314 3.857 4.170 0.000 0.000 0.243 129 I C 2.184 178.330 176.117 0.048 0.000 1.085 129 I CA 1.581 62.925 61.300 0.073 0.000 1.347 129 I CB -0.173 37.874 38.000 0.078 0.000 1.044 129 I HN 0.132 nan 8.210 nan 0.000 0.408 130 K N 0.653 121.079 120.400 0.043 0.000 2.057 130 K HA -0.091 4.229 4.320 0.000 0.000 0.206 130 K C 2.194 178.808 176.600 0.024 0.000 1.050 130 K CA 1.472 57.777 56.287 0.030 0.000 0.935 130 K CB -0.273 32.243 32.500 0.026 0.000 0.715 130 K HN 0.294 nan 8.250 nan 0.000 0.439 131 A N 1.030 123.865 122.820 0.024 0.000 2.067 131 A HA -0.093 4.227 4.320 0.000 0.000 0.219 131 A C 1.887 179.485 177.584 0.023 0.000 1.158 131 A CA 1.769 53.816 52.037 0.017 0.000 0.661 131 A CB -0.415 18.591 19.000 0.011 0.000 0.801 131 A HN 0.441 nan 8.150 nan 0.000 0.452 132 T N -4.546 110.027 114.554 0.031 0.000 3.200 132 T HA 0.180 4.530 4.350 0.000 0.000 0.284 132 T C 0.140 174.859 174.700 0.031 0.000 1.009 132 T CA 0.090 62.210 62.100 0.034 0.000 0.907 132 T CB -0.408 68.486 68.868 0.043 0.000 1.120 132 T HN 0.351 nan 8.240 nan 0.000 0.534 133 N N 1.757 120.474 118.700 0.028 0.000 2.725 133 N HA -0.195 4.545 4.740 0.000 0.000 0.251 133 N C 1.166 176.691 175.510 0.025 0.000 1.031 133 N CA 1.320 54.384 53.050 0.024 0.000 0.720 133 N CB -1.724 36.774 38.487 0.019 0.000 0.930 133 N HN 1.143 nan 8.380 nan 0.000 0.543 134 G N -1.191 107.629 108.800 0.032 0.000 2.162 134 G HA2 -0.418 3.542 3.960 0.000 0.000 0.260 134 G HA3 -0.418 3.542 3.960 0.000 0.000 0.260 134 G C 0.967 175.889 174.900 0.037 0.000 0.976 134 G CA 1.134 46.254 45.100 0.032 0.000 0.655 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 K N 0.566 120.991 120.400 0.041 0.000 2.076 135 K HA 0.097 4.418 4.320 0.000 0.000 0.204 135 K C 0.723 177.361 176.600 0.063 0.000 1.051 135 K CA 0.971 57.284 56.287 0.044 0.000 0.949 135 K CB -0.094 32.430 32.500 0.040 0.000 0.726 135 K HN 0.359 nan 8.250 nan 0.000 0.443 136 D N 0.191 120.636 120.400 0.075 0.000 2.389 136 D HA 0.125 4.765 4.640 0.000 0.000 0.247 136 D C 0.399 176.786 176.300 0.145 0.000 1.128 136 D CA 0.383 54.443 54.000 0.099 0.000 0.884 136 D CB 0.926 41.777 40.800 0.086 0.000 1.194 136 D HN 0.090 nan 8.370 nan 0.000 0.441 137 R N 0.587 121.195 120.500 0.179 0.000 2.539 137 R HA 0.218 4.558 4.340 0.000 0.000 0.342 137 R C -0.739 175.797 176.300 0.395 0.000 0.941 137 R CA -0.110 56.137 56.100 0.245 0.000 1.146 137 R CB 1.108 31.500 30.300 0.155 0.000 1.541 137 R HN 0.152 nan 8.270 nan 0.000 0.525 138 V N 2.179 122.277 119.914 0.306 0.000 2.656 138 V HA 0.458 4.578 4.120 0.000 0.000 0.307 138 V C -0.681 175.480 176.094 0.112 0.000 1.051 138 V CA -0.813 61.672 62.300 0.308 0.000 0.893 138 V CB 2.732 34.695 31.823 0.233 0.000 0.999 138 V HN 0.027 nan 8.190 nan 0.000 0.426 139 I N 4.893 125.532 120.570 0.115 0.000 2.418 139 I HA 0.534 4.704 4.170 0.000 0.000 0.287 139 I C -0.389 175.820 176.117 0.153 0.000 1.008 139 I CA -0.353 60.948 61.300 0.003 0.000 1.104 139 I CB 1.669 39.565 38.000 -0.172 0.000 1.264 139 I HN 0.671 nan 8.210 nan 0.000 0.438 140 M N 6.629 126.241 119.600 0.020 0.000 2.321 140 M HA 0.415 4.895 4.480 0.000 0.000 0.315 140 M C -1.657 174.469 176.300 -0.290 0.000 1.052 140 M CA -0.508 54.802 55.300 0.018 0.000 0.936 140 M CB 2.068 34.712 32.600 0.073 0.000 1.639 140 M HN 0.639 nan 8.290 nan 0.000 0.433 141 H N 4.237 123.010 119.070 -0.495 0.000 2.529 141 H HA 0.747 5.303 4.556 0.000 0.000 0.348 141 H C -1.831 173.234 175.328 -0.438 0.000 1.079 141 H CA -0.460 55.033 56.048 -0.925 0.000 1.198 141 H CB 1.203 30.047 29.762 -1.530 0.000 1.521 141 H HN 0.873 nan 8.280 nan 0.000 0.514 142 C N 2.865 121.644 119.300 -0.869 0.000 3.291 142 C HA 0.298 4.758 4.460 0.000 0.000 0.316 142 C C -0.293 174.398 174.990 -0.499 0.000 1.391 142 C CA -0.934 57.669 59.018 -0.692 0.000 1.394 142 C CB 1.498 29.085 27.740 -0.254 0.000 1.744 142 C HN 0.997 nan 8.230 nan 0.000 0.461 143 H N 0.530 119.372 119.070 -0.380 0.000 2.508 143 H HA 0.443 5.000 4.556 0.000 0.000 0.224 143 H C 0.514 175.728 175.328 -0.191 0.000 1.723 143 H CA -0.257 55.675 56.048 -0.194 0.000 1.251 143 H CB 0.198 29.918 29.762 -0.071 0.000 1.627 143 H HN 0.780 nan 8.280 nan 0.000 0.543 144 A N 1.795 124.421 122.820 -0.323 0.000 2.476 144 A HA 0.004 4.324 4.320 0.000 0.000 0.275 144 A C 1.511 178.970 177.584 -0.209 0.000 1.133 144 A CA -0.217 51.433 52.037 -0.645 0.000 0.797 144 A CB 0.032 18.497 19.000 -0.892 0.000 1.081 144 A HN 0.632 nan 8.150 nan 0.000 0.510 145 T N 2.573 117.112 114.554 -0.026 0.000 2.652 145 T HA -0.170 4.181 4.350 0.000 0.000 0.267 145 T C 1.786 176.530 174.700 0.072 0.000 1.039 145 T CA 1.944 64.092 62.100 0.079 0.000 1.153 145 T CB -0.271 68.682 68.868 0.142 0.000 0.863 145 T HN 0.766 nan 8.240 nan 0.000 0.428 146 N N 1.080 119.814 118.700 0.057 0.000 2.216 146 N HA 0.064 4.804 4.740 0.000 0.000 0.183 146 N C 2.011 177.577 175.510 0.094 0.000 1.017 146 N CA 0.737 53.831 53.050 0.074 0.000 0.861 146 N CB -0.347 38.176 38.487 0.061 0.000 0.986 146 N HN 0.322 nan 8.380 nan 0.000 0.428 147 L N 1.119 122.365 121.223 0.039 0.000 2.042 147 L HA -0.138 4.202 4.340 0.000 0.000 0.210 147 L C 2.276 179.227 176.870 0.136 0.000 1.076 147 L CA 0.960 55.847 54.840 0.078 0.000 0.749 147 L CB -0.372 41.642 42.059 -0.074 0.000 0.893 147 L HN 0.094 nan 8.230 nan 0.000 0.432 148 I N -0.330 120.306 120.570 0.109 0.000 2.179 148 I HA -0.312 3.859 4.170 0.000 0.000 0.242 148 I C 2.800 179.141 176.117 0.373 0.000 1.088 148 I CA 1.265 62.687 61.300 0.203 0.000 1.357 148 I CB -0.496 37.623 38.000 0.199 0.000 1.051 148 I HN 0.211 nan 8.210 nan 0.000 0.409 149 A N 0.854 123.863 122.820 0.315 0.000 1.908 149 A HA -0.185 4.135 4.320 0.000 0.000 0.218 149 A C 2.298 180.121 177.584 0.397 0.000 1.181 149 A CA 1.508 53.752 52.037 0.346 0.000 0.627 149 A CB -0.939 18.167 19.000 0.177 0.000 0.818 149 A HN 0.416 nan 8.150 nan 0.000 0.445 150 L N 0.116 121.528 121.223 0.316 0.000 2.191 150 L HA -0.151 4.190 4.340 0.000 0.000 0.212 150 L C 2.822 179.904 176.870 0.354 0.000 1.103 150 L CA 1.654 56.667 54.840 0.289 0.000 0.769 150 L CB -0.853 41.344 42.059 0.231 0.000 0.908 150 L HN 0.682 nan 8.230 nan 0.000 0.438 151 T N -4.091 110.689 114.554 0.376 0.000 3.051 151 T HA -0.184 4.167 4.350 0.000 0.000 0.269 151 T C 1.378 176.172 174.700 0.158 0.000 1.127 151 T CA 0.870 63.090 62.100 0.200 0.000 1.107 151 T CB -0.408 68.362 68.868 -0.163 0.000 0.898 151 T HN 0.305 nan 8.240 nan 0.000 0.517 152 Y N 1.064 121.562 120.300 0.329 0.000 2.500 152 Y HA 0.314 4.864 4.550 0.000 0.000 0.270 152 Y C 2.446 178.442 175.900 0.160 0.000 1.134 152 Y CA 0.128 58.409 58.100 0.302 0.000 1.293 152 Y CB 0.332 38.905 38.460 0.189 0.000 1.063 152 Y HN 0.333 nan 8.280 nan 0.000 0.534 153 V N -4.126 115.933 119.914 0.242 0.000 3.371 153 V HA 0.282 4.402 4.120 0.000 0.000 0.246 153 V C 0.441 176.529 176.094 -0.011 0.000 1.303 153 V CA -0.191 62.165 62.300 0.093 0.000 1.156 153 V CB -0.130 31.725 31.823 0.054 0.000 0.929 153 V HN -0.025 nan 8.190 nan 0.000 0.459 154 L N 1.619 122.827 121.223 -0.025 0.000 2.399 154 L HA 0.462 4.802 4.340 0.000 0.000 0.266 154 L C 0.263 177.131 176.870 -0.003 0.000 1.114 154 L CA -0.408 54.356 54.840 -0.127 0.000 0.804 154 L CB 0.968 42.783 42.059 -0.406 0.000 1.146 154 L HN 0.252 nan 8.230 nan 0.000 0.451 155 E N 1.275 121.463 120.200 -0.021 0.000 2.465 155 E HA -0.038 4.312 4.350 0.000 0.000 0.260 155 E C -0.405 176.265 176.600 0.118 0.000 0.980 155 E CA 0.284 56.703 56.400 0.033 0.000 0.927 155 E CB 0.113 29.816 29.700 0.005 0.000 0.934 155 E HN 0.422 nan 8.360 nan 0.000 0.459 156 N N 3.590 122.349 118.700 0.098 0.000 3.050 156 N HA 0.007 4.748 4.740 0.000 0.000 0.289 156 N C -1.082 174.446 175.510 0.029 0.000 1.209 156 N CA -0.050 53.048 53.050 0.080 0.000 1.154 156 N CB 0.201 38.671 38.487 -0.028 0.000 1.444 156 N HN 0.399 nan 8.380 nan 0.000 0.529 157 D N -0.784 119.659 120.400 0.071 0.000 2.896 157 D HA 0.187 4.828 4.640 0.000 0.000 0.241 157 D C 0.863 177.170 176.300 0.011 0.000 1.188 157 D CA -0.567 53.444 54.000 0.018 0.000 0.879 157 D CB 1.513 42.324 40.800 0.018 0.000 1.553 157 D HN -0.117 nan 8.370 nan 0.000 0.515 158 T N 1.881 116.402 114.554 -0.054 0.000 2.665 158 T HA -0.172 4.178 4.350 0.000 0.000 0.268 158 T C 1.823 176.470 174.700 -0.089 0.000 1.035 158 T CA 1.844 63.876 62.100 -0.114 0.000 1.151 158 T CB -0.284 68.501 68.868 -0.138 0.000 0.862 158 T HN 0.569 nan 8.240 nan 0.000 0.438 159 A N 0.711 123.497 122.820 -0.056 0.000 1.877 159 A HA -0.045 4.275 4.320 0.000 0.000 0.216 159 A C 2.607 180.137 177.584 -0.089 0.000 1.186 159 A CA 1.487 53.479 52.037 -0.076 0.000 0.620 159 A CB -1.002 17.980 19.000 -0.030 0.000 0.822 159 A HN 0.355 nan 8.150 nan 0.000 0.443 160 V N -1.564 118.328 119.914 -0.036 0.000 2.307 160 V HA -0.212 3.909 4.120 0.000 0.000 0.245 160 V C 2.283 178.348 176.094 -0.048 0.000 1.045 160 V CA 2.082 64.358 62.300 -0.039 0.000 1.024 160 V CB -0.884 30.924 31.823 -0.025 0.000 0.651 160 V HN 0.552 nan 8.190 nan 0.000 0.449 161 F N 1.043 120.920 119.950 -0.122 0.000 2.134 161 F HA -0.179 4.348 4.527 0.000 0.000 0.299 161 F C 2.564 178.260 175.800 -0.174 0.000 1.097 161 F CA 2.144 60.073 58.000 -0.119 0.000 1.264 161 F CB -0.644 38.277 39.000 -0.132 0.000 1.001 161 F HN 0.087 nan 8.300 nan 0.000 0.479 162 T N -0.304 114.218 114.554 -0.054 0.000 2.684 162 T HA -0.267 4.083 4.350 0.000 0.000 0.267 162 T C 2.017 176.355 174.700 -0.604 0.000 1.036 162 T CA 1.758 63.634 62.100 -0.374 0.000 1.148 162 T CB -0.291 68.227 68.868 -0.583 0.000 0.863 162 T HN 0.014 nan 8.240 nan 0.000 0.436 163 R N 1.205 121.441 120.500 -0.440 0.000 2.081 163 R HA -0.043 4.298 4.340 0.000 0.000 0.235 163 R C 2.457 178.745 176.300 -0.020 0.000 1.131 163 R CA 1.492 57.463 56.100 -0.214 0.000 0.960 163 R CB -0.672 29.581 30.300 -0.079 0.000 0.856 163 R HN 0.293 nan 8.270 nan 0.000 0.436 164 Q N 0.222 119.996 119.800 -0.044 0.000 2.084 164 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 164 Q C 2.275 178.308 176.000 0.056 0.000 0.978 164 Q CA 1.566 57.374 55.803 0.007 0.000 0.844 164 Q CB -0.292 28.414 28.738 -0.053 0.000 0.898 164 Q HN 0.402 nan 8.270 nan 0.000 0.426 165 L N -1.111 120.158 121.223 0.077 0.000 2.083 165 L HA -0.179 4.162 4.340 0.000 0.000 0.209 165 L C 2.309 179.357 176.870 0.298 0.000 1.083 165 L CA 0.867 55.836 54.840 0.215 0.000 0.752 165 L CB -0.516 41.753 42.059 0.351 0.000 0.899 165 L HN 0.281 nan 8.230 nan 0.000 0.433 166 W N 0.910 122.263 121.300 0.089 0.000 2.342 166 W HA -0.164 4.497 4.660 0.001 0.000 0.297 166 W C 2.510 179.007 176.519 -0.037 0.000 1.213 166 W CA 0.904 58.219 57.345 -0.050 0.000 1.251 166 W CB -0.737 28.694 29.460 -0.049 0.000 1.136 166 W HN 0.276 nan 8.180 nan 0.000 0.526 167 E N -1.199 119.142 120.200 0.235 0.000 2.208 167 E HA -0.069 4.281 4.350 0.000 0.000 0.193 167 E C 2.360 179.003 176.600 0.072 0.000 0.988 167 E CA 1.022 57.499 56.400 0.128 0.000 0.828 167 E CB -0.580 29.183 29.700 0.105 0.000 0.763 167 E HN 0.214 nan 8.360 nan 0.000 0.478 168 G N 0.010 108.853 108.800 0.071 0.000 2.744 168 G HA2 -0.049 3.911 3.960 0.000 0.000 0.211 168 G HA3 -0.049 3.911 3.960 0.000 0.000 0.211 168 G C 0.291 175.210 174.900 0.031 0.000 1.143 168 G CA 0.109 45.225 45.100 0.027 0.000 0.788 168 G HN 0.025 nan 8.290 nan 0.000 0.534 169 S N -2.036 113.688 115.700 0.040 0.000 2.570 169 S HA 0.267 4.737 4.470 0.000 0.000 0.286 169 S C 0.729 175.316 174.600 -0.022 0.000 1.143 169 S CA -0.552 57.656 58.200 0.015 0.000 0.921 169 S CB 1.321 64.540 63.200 0.031 0.000 1.108 169 S HN 0.042 nan 8.310 nan 0.000 0.456 170 T N 2.371 116.901 114.554 -0.041 0.000 2.699 170 T HA -0.192 4.158 4.350 0.000 0.000 0.268 170 T C 1.912 176.513 174.700 -0.165 0.000 1.036 170 T CA 2.057 64.108 62.100 -0.083 0.000 1.147 170 T CB -0.293 68.539 68.868 -0.060 0.000 0.862 170 T HN 0.842 nan 8.240 nan 0.000 0.446 171 E N 0.431 120.536 120.200 -0.158 0.000 2.333 171 E HA -0.127 4.223 4.350 0.000 0.000 0.198 171 E C 2.162 178.583 176.600 -0.299 0.000 1.007 171 E CA 1.015 57.275 56.400 -0.235 0.000 0.845 171 E CB -0.823 28.792 29.700 -0.143 0.000 0.766 171 E HN 0.486 nan 8.360 nan 0.000 0.507 172 C N 0.971 120.102 119.300 -0.282 0.000 2.413 172 C HA -0.138 4.322 4.460 0.000 0.000 0.276 172 C C 2.516 177.006 174.990 -0.835 0.000 1.236 172 C CA 0.743 59.440 59.018 -0.535 0.000 1.735 172 C CB -1.087 26.474 27.740 -0.300 0.000 2.031 172 C HN 0.537 nan 8.230 nan 0.000 0.474 173 L N 1.020 121.796 121.223 -0.745 0.000 2.127 173 L HA -0.067 4.274 4.340 0.000 0.000 0.211 173 L C 2.332 178.835 176.870 -0.613 0.000 1.089 173 L CA 1.894 56.096 54.840 -1.064 0.000 0.757 173 L CB -0.878 40.481 42.059 -1.166 0.000 0.899 173 L HN 0.234 nan 8.230 nan 0.000 0.434 174 V N -1.458 118.152 119.914 -0.506 0.000 2.453 174 V HA -0.171 3.950 4.120 0.000 0.000 0.247 174 V C 2.452 178.405 176.094 -0.234 0.000 1.048 174 V CA 1.342 63.405 62.300 -0.395 0.000 1.049 174 V CB -0.224 31.220 31.823 -0.631 0.000 0.672 174 V HN 0.321 nan 8.190 nan 0.000 0.457 175 V N -0.126 119.649 119.914 -0.231 0.000 2.535 175 V HA -0.012 4.108 4.120 0.000 0.000 0.246 175 V C 1.043 177.232 176.094 0.157 0.000 1.045 175 V CA 1.374 63.659 62.300 -0.025 0.000 1.058 175 V CB -0.438 31.414 31.823 0.048 0.000 0.689 175 V HN 0.712 nan 8.190 nan 0.000 0.461 176 F N -1.011 118.999 119.950 0.099 0.000 2.646 176 F HA 0.547 5.074 4.527 0.001 0.000 0.336 176 F C -1.947 174.040 175.800 0.312 0.000 1.437 176 F CA -2.603 55.506 58.000 0.182 0.000 1.142 176 F CB 0.109 39.217 39.000 0.180 0.000 1.530 176 F HN -0.066 nan 8.300 nan 0.000 0.591 177 P HA -0.132 nan 4.420 nan 0.000 0.220 177 P C 0.450 178.004 177.300 0.423 0.000 1.148 177 P CA 1.263 64.478 63.100 0.191 0.000 0.803 177 P CB 0.401 32.117 31.700 0.028 0.000 0.782 178 D N -0.337 120.284 120.400 0.368 0.000 2.363 178 D HA 0.125 4.765 4.640 0.000 0.000 0.220 178 D C 1.501 178.092 176.300 0.484 0.000 0.994 178 D CA 1.102 55.306 54.000 0.338 0.000 0.890 178 D CB -0.122 40.803 40.800 0.208 0.000 0.906 178 D HN 0.200 nan 8.370 nan 0.000 0.530 179 G N -0.231 108.900 108.800 0.551 0.000 2.681 179 G HA2 -0.210 3.751 3.960 0.000 0.000 0.220 179 G HA3 -0.210 3.751 3.960 0.000 0.000 0.220 179 G C -0.613 174.363 174.900 0.128 0.000 1.353 179 G CA -0.349 44.961 45.100 0.349 0.000 0.872 179 G HN 0.160 nan 8.290 nan 0.000 0.557 180 V N 1.134 120.925 119.914 -0.204 0.000 2.443 180 V HA 0.701 4.821 4.120 0.000 0.000 0.293 180 V C 1.080 176.789 176.094 -0.641 0.000 1.021 180 V CA 0.100 62.166 62.300 -0.389 0.000 0.848 180 V CB 1.162 32.775 31.823 -0.349 0.000 0.998 180 V HN 1.728 nan 8.190 nan 0.000 0.424 181 G N 4.654 112.995 108.800 -0.765 0.000 2.444 181 G HA2 0.686 4.646 3.960 0.000 0.000 0.268 181 G HA3 0.686 4.646 3.960 0.000 0.000 0.268 181 G C -0.682 173.999 174.900 -0.365 0.000 1.203 181 G CA -0.350 44.373 45.100 -0.628 0.000 0.835 181 G HN 0.650 nan 8.290 nan 0.000 0.543 182 I N 1.407 121.807 120.570 -0.283 0.000 2.499 182 I HA 0.292 4.462 4.170 0.000 0.000 0.288 182 I C -0.112 175.900 176.117 -0.175 0.000 1.048 182 I CA -0.611 60.533 61.300 -0.260 0.000 1.062 182 I CB 1.995 39.804 38.000 -0.317 0.000 1.238 182 I HN 0.153 nan 8.210 nan 0.000 0.426 183 L N 6.393 127.524 121.223 -0.154 0.000 2.439 183 L HA 0.488 4.829 4.340 0.000 0.000 0.259 183 L C -2.058 174.708 176.870 -0.173 0.000 1.129 183 L CA -1.699 53.044 54.840 -0.161 0.000 0.803 183 L CB 0.664 42.593 42.059 -0.215 0.000 1.161 183 L HN 0.281 nan 8.230 nan 0.000 0.462 184 P HA -0.073 nan 4.420 nan 0.000 0.272 184 P C -0.941 176.292 177.300 -0.112 0.000 1.240 184 P CA -0.460 62.587 63.100 -0.089 0.000 0.791 184 P CB 0.340 32.013 31.700 -0.045 0.000 0.978 185 W N 2.908 124.099 121.300 -0.182 0.000 2.257 185 W HA 0.192 4.851 4.660 -0.001 0.000 0.337 185 W C -0.530 175.889 176.519 -0.166 0.000 1.321 185 W CA 0.741 57.995 57.345 -0.151 0.000 1.267 185 W CB 0.048 29.537 29.460 0.048 0.000 1.187 185 W HN 0.213 nan 8.180 nan 0.000 0.565 186 M N 5.286 124.208 119.600 -1.131 0.000 2.531 186 M HA 0.226 4.706 4.480 0.000 0.000 0.286 186 M C -0.762 174.568 176.300 -1.616 0.000 1.232 186 M CA -1.288 53.376 55.300 -1.061 0.000 0.877 186 M CB 1.781 33.942 32.600 -0.732 0.000 1.726 186 M HN -0.064 nan 8.290 nan 0.000 0.463 187 V N 3.914 123.223 119.914 -1.008 0.000 2.540 187 V HA 0.123 4.243 4.120 0.000 0.000 0.297 187 V C -1.877 173.906 176.094 -0.519 0.000 1.024 187 V CA -0.625 61.299 62.300 -0.627 0.000 1.105 187 V CB -0.285 31.415 31.823 -0.205 0.000 0.938 187 V HN 0.599 nan 8.190 nan 0.000 0.482 188 P HA 0.323 nan 4.420 nan 0.000 0.276 188 P C 0.663 177.923 177.300 -0.067 0.000 1.252 188 P CA 0.469 63.432 63.100 -0.229 0.000 0.802 188 P CB 1.057 32.840 31.700 0.140 0.000 1.035 189 G N -0.591 108.218 108.800 0.015 0.000 2.143 189 G HA2 -0.171 3.789 3.960 0.000 0.000 0.248 189 G HA3 -0.171 3.789 3.960 0.000 0.000 0.248 189 G C 0.220 175.115 174.900 -0.009 0.000 0.991 189 G CA 0.494 45.624 45.100 0.050 0.000 0.689 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.530 110.982 114.554 -0.070 0.000 2.950 190 T HA 0.641 4.991 4.350 0.000 0.000 0.288 190 T C 0.797 175.453 174.700 -0.074 0.000 1.035 190 T CA 0.119 62.172 62.100 -0.078 0.000 1.028 190 T CB 2.007 70.803 68.868 -0.120 0.000 1.109 190 T HN -0.134 nan 8.240 nan 0.000 0.514 191 D N 0.593 120.958 120.400 -0.058 0.000 2.144 191 D HA -0.060 4.580 4.640 0.000 0.000 0.200 191 D C 2.319 178.572 176.300 -0.079 0.000 0.978 191 D CA 1.505 55.475 54.000 -0.050 0.000 0.833 191 D CB -0.449 40.332 40.800 -0.033 0.000 0.961 191 D HN 0.729 nan 8.370 nan 0.000 0.470 192 A N 1.322 124.081 122.820 -0.102 0.000 1.883 192 A HA -0.155 4.165 4.320 0.000 0.000 0.217 192 A C 2.309 179.781 177.584 -0.187 0.000 1.186 192 A CA 0.874 52.834 52.037 -0.128 0.000 0.624 192 A CB -0.769 18.152 19.000 -0.132 0.000 0.822 192 A HN 0.246 nan 8.150 nan 0.000 0.444 193 I N -0.652 119.762 120.570 -0.260 0.000 2.394 193 I HA -0.129 4.041 4.170 0.000 0.000 0.251 193 I C 2.327 178.289 176.117 -0.258 0.000 1.136 193 I CA 1.143 62.206 61.300 -0.395 0.000 1.425 193 I CB -0.305 37.286 38.000 -0.680 0.000 1.079 193 I HN 0.364 nan 8.210 nan 0.000 0.425 194 G N 0.009 108.717 108.800 -0.152 0.000 2.421 194 G HA2 -0.357 3.604 3.960 0.000 0.000 0.216 194 G HA3 -0.357 3.604 3.960 0.000 0.000 0.216 194 G C 1.463 176.305 174.900 -0.097 0.000 1.171 194 G CA 0.958 46.001 45.100 -0.095 0.000 0.775 194 G HN 0.427 nan 8.290 nan 0.000 0.543 195 Q N 0.911 120.659 119.800 -0.087 0.000 2.084 195 Q HA 0.135 4.476 4.340 0.000 0.000 0.202 195 Q C 2.564 178.512 176.000 -0.087 0.000 0.978 195 Q CA 2.115 57.876 55.803 -0.069 0.000 0.844 195 Q CB -0.641 28.062 28.738 -0.058 0.000 0.898 195 Q HN 0.340 nan 8.270 nan 0.000 0.426 196 A N -0.449 122.298 122.820 -0.123 0.000 1.933 196 A HA -0.159 4.161 4.320 0.000 0.000 0.218 196 A C 2.308 179.823 177.584 -0.116 0.000 1.175 196 A CA 1.908 53.867 52.037 -0.129 0.000 0.628 196 A CB -1.053 17.835 19.000 -0.186 0.000 0.814 196 A HN 0.519 nan 8.150 nan 0.000 0.444 197 T N 0.242 114.716 114.554 -0.134 0.000 2.737 197 T HA 0.011 4.361 4.350 0.000 0.000 0.265 197 T C 2.244 176.867 174.700 -0.129 0.000 1.038 197 T CA 1.512 63.528 62.100 -0.140 0.000 1.144 197 T CB -0.444 68.265 68.868 -0.265 0.000 0.866 197 T HN 0.587 nan 8.240 nan 0.000 0.434 198 A N 1.469 124.223 122.820 -0.109 0.000 1.933 198 A HA -0.148 4.172 4.320 0.000 0.000 0.218 198 A C 2.380 179.939 177.584 -0.042 0.000 1.175 198 A CA 1.171 53.169 52.037 -0.065 0.000 0.628 198 A CB -0.502 18.477 19.000 -0.035 0.000 0.814 198 A HN 0.336 nan 8.150 nan 0.000 0.444 199 Q N -0.275 119.499 119.800 -0.043 0.000 2.084 199 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 199 Q C 1.886 177.877 176.000 -0.015 0.000 0.978 199 Q CA 1.411 57.197 55.803 -0.029 0.000 0.844 199 Q CB -0.375 28.343 28.738 -0.033 0.000 0.898 199 Q HN 0.672 nan 8.270 nan 0.000 0.426 200 E N 0.030 120.225 120.200 -0.008 0.000 2.153 200 E HA -0.082 4.269 4.350 0.000 0.000 0.194 200 E C 1.859 178.498 176.600 0.066 0.000 0.988 200 E CA 0.568 57.003 56.400 0.058 0.000 0.811 200 E CB -0.061 29.662 29.700 0.038 0.000 0.746 200 E HN 0.321 nan 8.360 nan 0.000 0.466 201 M N 0.612 120.214 119.600 0.004 0.000 2.446 201 M HA -0.118 4.363 4.480 0.000 0.000 0.263 201 M C 1.840 178.132 176.300 -0.013 0.000 1.066 201 M CA 1.077 56.376 55.300 -0.002 0.000 1.087 201 M CB -0.599 31.983 32.600 -0.031 0.000 1.406 201 M HN 0.126 nan 8.290 nan 0.000 0.459 202 Q N -0.015 119.770 119.800 -0.026 0.000 2.224 202 Q HA -0.137 4.204 4.340 0.000 0.000 0.203 202 Q C 1.305 177.254 176.000 -0.085 0.000 0.970 202 Q CA 1.086 56.866 55.803 -0.039 0.000 0.865 202 Q CB 0.105 28.822 28.738 -0.035 0.000 0.922 202 Q HN 0.525 nan 8.270 nan 0.000 0.445 203 K N -1.099 119.201 120.400 -0.167 0.000 2.440 203 K HA 0.163 4.483 4.320 0.000 0.000 0.207 203 K C -0.251 175.997 176.600 -0.587 0.000 1.112 203 K CA 0.069 56.125 56.287 -0.384 0.000 1.036 203 K CB 0.999 33.171 32.500 -0.546 0.000 0.935 203 K HN 0.098 nan 8.250 nan 0.000 0.564 204 H N -1.107 117.968 119.070 0.009 0.000 2.961 204 H HA 0.096 4.653 4.556 0.000 0.000 0.371 204 H C 0.266 175.594 175.328 -0.000 0.000 1.190 204 H CA -0.469 55.587 56.048 0.013 0.000 1.138 204 H CB 2.150 31.900 29.762 -0.019 0.000 1.816 204 H HN -0.046 nan 8.280 nan 0.000 0.551 205 S N 1.329 117.113 115.700 0.140 0.000 2.524 205 S HA 0.209 4.679 4.470 0.000 0.000 0.216 205 S C 0.516 175.117 174.600 0.002 0.000 0.987 205 S CA -0.093 58.147 58.200 0.067 0.000 0.909 205 S CB 0.202 63.453 63.200 0.085 0.000 0.781 205 S HN 0.334 nan 8.310 nan 0.000 0.521 206 L N 1.736 122.938 121.223 -0.034 0.000 2.386 206 L HA 0.701 5.041 4.340 0.000 0.000 0.271 206 L C -1.367 175.405 176.870 -0.163 0.000 0.993 206 L CA -0.874 53.873 54.840 -0.155 0.000 0.819 206 L CB 2.363 44.228 42.059 -0.323 0.000 1.294 206 L HN -0.036 nan 8.230 nan 0.000 0.414 207 V N 4.134 123.948 119.914 -0.168 0.000 2.577 207 V HA 0.444 4.565 4.120 0.000 0.000 0.303 207 V C -0.272 175.702 176.094 -0.201 0.000 1.042 207 V CA -0.473 61.721 62.300 -0.176 0.000 0.872 207 V CB 2.235 33.983 31.823 -0.125 0.000 0.998 207 V HN 0.521 nan 8.190 nan 0.000 0.423 208 L N 3.517 124.600 121.223 -0.234 0.000 2.307 208 L HA 0.505 4.845 4.340 0.000 0.000 0.282 208 L C -1.079 175.794 176.870 0.006 0.000 1.051 208 L CA -0.282 54.422 54.840 -0.227 0.000 0.804 208 L CB 1.497 43.279 42.059 -0.462 0.000 1.197 208 L HN 0.579 nan 8.230 nan 0.000 0.431 209 W N 3.930 125.076 121.300 -0.257 0.000 2.278 209 W HA 0.391 5.051 4.660 0.001 0.000 0.317 209 W C -2.171 174.195 176.519 -0.255 0.000 1.030 209 W CA -3.105 54.075 57.345 -0.274 0.000 1.334 209 W CB 0.352 29.627 29.460 -0.310 0.000 1.215 209 W HN 0.161 nan 8.180 nan 0.000 0.405 210 P HA -0.020 nan 4.420 nan 0.000 0.265 210 P C -0.115 176.928 177.300 -0.429 0.000 1.193 210 P CA 0.493 63.220 63.100 -0.621 0.000 0.765 210 P CB 0.111 31.169 31.700 -1.070 0.000 0.823 211 F N -1.373 118.560 119.950 -0.028 0.000 3.034 211 F HA -0.298 4.229 4.527 0.000 0.000 0.286 211 F C 1.005 176.953 175.800 0.245 0.000 0.804 211 F CA 0.938 58.945 58.000 0.012 0.000 1.161 211 F CB -2.277 36.712 39.000 -0.018 0.000 1.317 211 F HN 0.609 nan 8.300 nan 0.000 0.453 212 H N -1.654 117.529 119.070 0.189 0.000 1.762 212 H HA 0.550 5.107 4.556 0.001 0.000 0.147 212 H C 1.214 176.542 175.328 0.000 0.000 1.063 212 H CA 0.418 56.538 56.048 0.120 0.000 1.081 212 H CB 1.246 31.172 29.762 0.275 0.000 0.814 212 H HN 0.249 nan 8.280 nan 0.000 0.296 213 G N 0.758 109.729 108.800 0.285 0.000 2.392 213 G HA2 0.344 4.305 3.960 0.000 0.000 0.260 213 G HA3 0.344 4.305 3.960 0.000 0.000 0.260 213 G C -1.966 172.908 174.900 -0.043 0.000 1.226 213 G CA 0.080 45.251 45.100 0.117 0.000 0.913 213 G HN 0.411 nan 8.290 nan 0.000 0.483 214 V N -0.508 119.314 119.914 -0.153 0.000 3.007 214 V HA 0.867 4.988 4.120 0.000 0.000 0.311 214 V C -1.685 174.246 176.094 -0.272 0.000 1.120 214 V CA -0.949 61.207 62.300 -0.241 0.000 0.980 214 V CB 1.915 33.547 31.823 -0.317 0.000 1.033 214 V HN 0.696 nan 8.190 nan 0.000 0.429 215 F N 2.982 122.674 119.950 -0.430 0.000 2.520 215 F HA 0.877 5.404 4.527 0.000 0.000 0.322 215 F C 0.663 176.289 175.800 -0.290 0.000 1.103 215 F CA -0.112 57.654 58.000 -0.391 0.000 0.926 215 F CB 2.393 41.079 39.000 -0.523 0.000 1.154 215 F HN 0.668 nan 8.300 nan 0.000 0.453 216 G N 0.674 109.410 108.800 -0.107 0.000 2.563 216 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 216 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 216 G C -1.570 173.311 174.900 -0.031 0.000 1.301 216 G CA -0.880 44.172 45.100 -0.080 0.000 0.965 216 G HN 0.701 nan 8.290 nan 0.000 0.480 217 S N -0.696 114.999 115.700 -0.009 0.000 2.548 217 S HA 0.946 5.416 4.470 0.000 0.000 0.286 217 S C -0.139 174.489 174.600 0.047 0.000 1.098 217 S CA -0.201 58.005 58.200 0.010 0.000 0.930 217 S CB 2.187 65.383 63.200 -0.006 0.000 1.070 217 S HN 1.932 nan 8.310 nan 0.000 0.480 218 G N 0.767 109.611 108.800 0.073 0.000 2.559 218 G HA2 0.617 4.578 3.960 0.000 0.000 0.291 218 G HA3 0.617 4.578 3.960 0.000 0.000 0.291 218 G C -2.939 172.025 174.900 0.107 0.000 1.424 218 G CA -1.057 44.098 45.100 0.091 0.000 0.786 218 G HN 0.440 nan 8.290 nan 0.000 0.485 219 P HA 0.087 nan 4.420 nan 0.000 0.222 219 P C 0.817 178.181 177.300 0.106 0.000 1.153 219 P CA 1.333 64.488 63.100 0.092 0.000 0.798 219 P CB 0.308 32.048 31.700 0.067 0.000 0.796 220 T N -4.655 109.969 114.554 0.117 0.000 2.865 220 T HA 0.429 4.780 4.350 0.000 0.000 0.294 220 T C 1.073 175.874 174.700 0.169 0.000 1.119 220 T CA -0.830 61.351 62.100 0.134 0.000 1.007 220 T CB 0.984 69.903 68.868 0.086 0.000 1.225 220 T HN -0.220 nan 8.240 nan 0.000 0.515 221 L N 0.351 121.693 121.223 0.199 0.000 2.012 221 L HA -0.079 4.261 4.340 0.000 0.000 0.210 221 L C 2.364 179.358 176.870 0.207 0.000 1.073 221 L CA 1.689 56.655 54.840 0.210 0.000 0.748 221 L CB -0.548 41.635 42.059 0.205 0.000 0.891 221 L HN 0.710 nan 8.230 nan 0.000 0.431 222 D N -0.418 120.076 120.400 0.155 0.000 2.117 222 D HA -0.167 4.473 4.640 0.000 0.000 0.197 222 D C 2.250 178.665 176.300 0.192 0.000 0.987 222 D CA 0.979 55.068 54.000 0.148 0.000 0.829 222 D CB -0.059 40.791 40.800 0.084 0.000 0.961 222 D HN 0.251 nan 8.370 nan 0.000 0.460 223 E N -0.084 120.208 120.200 0.153 0.000 2.150 223 E HA -0.074 4.276 4.350 0.000 0.000 0.193 223 E C 2.047 178.743 176.600 0.161 0.000 0.985 223 E CA 0.815 57.301 56.400 0.143 0.000 0.814 223 E CB -0.205 29.559 29.700 0.108 0.000 0.752 223 E HN 0.295 nan 8.360 nan 0.000 0.466 224 T N 0.765 115.424 114.554 0.175 0.000 2.851 224 T HA -0.062 4.288 4.350 0.000 0.000 0.262 224 T C 1.639 176.442 174.700 0.172 0.000 1.043 224 T CA 0.619 62.809 62.100 0.151 0.000 1.140 224 T CB -0.411 68.546 68.868 0.149 0.000 0.872 224 T HN 0.143 nan 8.240 nan 0.000 0.446 225 F N 2.152 122.174 119.950 0.120 0.000 2.095 225 F HA -0.026 4.501 4.527 0.000 0.000 0.298 225 F C 2.421 178.321 175.800 0.167 0.000 1.104 225 F CA 1.478 59.576 58.000 0.163 0.000 1.232 225 F CB -0.624 38.475 39.000 0.166 0.000 0.987 225 F HN 0.195 nan 8.300 nan 0.000 0.475 226 G N 0.358 109.400 108.800 0.403 0.000 2.432 226 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 226 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 226 G C 1.532 176.531 174.900 0.165 0.000 1.135 226 G CA 0.947 46.222 45.100 0.292 0.000 0.767 226 G HN 0.441 nan 8.290 nan 0.000 0.550 227 L N 0.690 121.988 121.223 0.125 0.000 1.994 227 L HA 0.052 4.393 4.340 0.000 0.000 0.208 227 L C 2.658 179.519 176.870 -0.014 0.000 1.071 227 L CA 1.514 56.410 54.840 0.094 0.000 0.745 227 L CB -0.460 41.642 42.059 0.072 0.000 0.892 227 L HN 0.250 nan 8.230 nan 0.000 0.431 228 I N -0.302 120.195 120.570 -0.121 0.000 2.226 228 I HA -0.265 3.905 4.170 0.000 0.000 0.245 228 I C 2.197 178.146 176.117 -0.279 0.000 1.100 228 I CA 1.578 62.702 61.300 -0.294 0.000 1.374 228 I CB -0.504 37.240 38.000 -0.426 0.000 1.057 228 I HN 0.358 nan 8.210 nan 0.000 0.413 229 D N 0.470 120.792 120.400 -0.130 0.000 2.144 229 D HA -0.159 4.482 4.640 0.000 0.000 0.199 229 D C 2.110 178.480 176.300 0.117 0.000 0.984 229 D CA 1.466 55.533 54.000 0.112 0.000 0.834 229 D CB 0.042 40.996 40.800 0.258 0.000 0.955 229 D HN 0.185 nan 8.370 nan 0.000 0.465 230 T N -0.372 114.255 114.554 0.121 0.000 2.708 230 T HA -0.089 4.261 4.350 0.000 0.000 0.266 230 T C 1.931 176.753 174.700 0.202 0.000 1.037 230 T CA 1.656 63.863 62.100 0.178 0.000 1.146 230 T CB -0.483 68.528 68.868 0.238 0.000 0.865 230 T HN 0.235 nan 8.240 nan 0.000 0.435 231 A N 1.356 124.257 122.820 0.136 0.000 1.933 231 A HA -0.115 4.205 4.320 0.000 0.000 0.218 231 A C 2.191 179.777 177.584 0.003 0.000 1.175 231 A CA 1.997 54.062 52.037 0.046 0.000 0.628 231 A CB -0.553 18.252 19.000 -0.324 0.000 0.814 231 A HN 0.483 nan 8.150 nan 0.000 0.444 232 E N 0.176 120.328 120.200 -0.080 0.000 2.152 232 E HA -0.169 4.181 4.350 0.000 0.000 0.192 232 E C 1.907 178.536 176.600 0.048 0.000 0.983 232 E CA 1.637 57.989 56.400 -0.080 0.000 0.818 232 E CB -0.144 29.406 29.700 -0.251 0.000 0.758 232 E HN 0.425 nan 8.360 nan 0.000 0.467 233 K N 0.138 120.594 120.400 0.094 0.000 2.026 233 K HA -0.041 4.279 4.320 0.000 0.000 0.208 233 K C 2.236 178.881 176.600 0.074 0.000 1.048 233 K CA 1.744 58.092 56.287 0.101 0.000 0.929 233 K CB -1.023 31.545 32.500 0.113 0.000 0.713 233 K HN 0.100 nan 8.250 nan 0.000 0.439 234 S N -0.401 115.354 115.700 0.092 0.000 2.359 234 S HA -0.135 4.335 4.470 0.000 0.000 0.224 234 S C 1.973 176.595 174.600 0.036 0.000 1.035 234 S CA 1.510 59.758 58.200 0.081 0.000 1.018 234 S CB -0.647 62.648 63.200 0.159 0.000 0.876 234 S HN 0.465 nan 8.310 nan 0.000 0.448 235 A N 0.849 123.699 122.820 0.049 0.000 1.940 235 A HA -0.183 4.137 4.320 0.000 0.000 0.219 235 A C 2.172 179.754 177.584 -0.003 0.000 1.176 235 A CA 1.914 53.967 52.037 0.027 0.000 0.631 235 A CB -0.975 18.059 19.000 0.056 0.000 0.814 235 A HN 0.755 nan 8.150 nan 0.000 0.446 236 Q N -0.256 119.556 119.800 0.019 0.000 2.084 236 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 236 Q C 1.971 177.956 176.000 -0.024 0.000 0.978 236 Q CA 2.055 57.868 55.803 0.017 0.000 0.844 236 Q CB -0.234 28.534 28.738 0.051 0.000 0.898 236 Q HN 0.412 nan 8.270 nan 0.000 0.426 237 V N 1.128 121.022 119.914 -0.033 0.000 2.295 237 V HA -0.294 3.826 4.120 0.000 0.000 0.246 237 V C 2.374 178.372 176.094 -0.161 0.000 1.049 237 V CA 1.660 63.921 62.300 -0.066 0.000 1.024 237 V CB -0.542 31.256 31.823 -0.042 0.000 0.648 237 V HN 0.401 nan 8.190 nan 0.000 0.447 238 L N -0.539 120.542 121.223 -0.236 0.000 2.046 238 L HA -0.161 4.179 4.340 0.000 0.000 0.208 238 L C 2.487 178.974 176.870 -0.639 0.000 1.077 238 L CA 1.167 55.666 54.840 -0.569 0.000 0.747 238 L CB -0.701 41.026 42.059 -0.554 0.000 0.896 238 L HN 0.196 nan 8.230 nan 0.000 0.432 239 V N -0.022 119.738 119.914 -0.256 0.000 2.332 239 V HA -0.309 3.812 4.120 0.000 0.000 0.248 239 V C 2.498 178.556 176.094 -0.060 0.000 1.055 239 V CA 1.803 64.057 62.300 -0.077 0.000 1.038 239 V CB -0.534 31.297 31.823 0.014 0.000 0.651 239 V HN 0.428 nan 8.190 nan 0.000 0.450 240 K N -0.364 119.989 120.400 -0.079 0.000 2.026 240 K HA -0.140 4.181 4.320 0.000 0.000 0.208 240 K C 2.075 178.646 176.600 -0.048 0.000 1.048 240 K CA 1.517 57.778 56.287 -0.043 0.000 0.929 240 K CB -0.460 32.017 32.500 -0.037 0.000 0.713 240 K HN 0.324 nan 8.250 nan 0.000 0.439 241 V N 0.822 120.663 119.914 -0.121 0.000 2.295 241 V HA -0.271 3.849 4.120 0.000 0.000 0.246 241 V C 2.000 178.115 176.094 0.036 0.000 1.049 241 V CA 1.706 63.955 62.300 -0.084 0.000 1.024 241 V CB -0.657 31.070 31.823 -0.160 0.000 0.648 241 V HN 0.326 nan 8.190 nan 0.000 0.447 242 Y N 0.139 120.438 120.300 -0.001 0.000 2.224 242 Y HA -0.200 4.350 4.550 0.000 0.000 0.289 242 Y C 2.798 178.698 175.900 -0.000 0.000 1.146 242 Y CA 0.870 58.967 58.100 -0.004 0.000 1.182 242 Y CB -0.264 38.191 38.460 -0.008 0.000 0.983 242 Y HN 0.214 nan 8.280 nan 0.000 0.524 243 S N -0.009 115.777 115.700 0.144 0.000 2.447 243 S HA -0.113 4.357 4.470 0.000 0.000 0.233 243 S C 1.481 176.114 174.600 0.057 0.000 1.006 243 S CA 0.974 59.223 58.200 0.081 0.000 0.957 243 S CB -0.198 63.034 63.200 0.052 0.000 0.773 243 S HN 0.427 nan 8.310 nan 0.000 0.507 244 M N 0.290 119.923 119.600 0.056 0.000 2.453 244 M HA 0.227 4.708 4.480 0.000 0.000 0.239 244 M C 1.321 177.649 176.300 0.046 0.000 1.151 244 M CA 0.220 55.544 55.300 0.039 0.000 0.989 244 M CB 0.553 33.169 32.600 0.027 0.000 1.548 244 M HN 0.448 nan 8.290 nan 0.000 0.479 245 G N 0.256 109.094 108.800 0.063 0.000 2.179 245 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 245 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 245 G C 0.379 175.321 174.900 0.070 0.000 0.990 245 G CA -0.250 44.882 45.100 0.054 0.000 0.646 245 G HN 0.899 nan 8.290 nan 0.000 0.517 246 G N -0.922 107.949 108.800 0.119 0.000 2.661 246 G HA2 0.222 4.182 3.960 0.000 0.000 0.685 246 G HA3 0.222 4.182 3.960 0.000 0.000 0.685 246 G C -0.044 174.922 174.900 0.110 0.000 1.298 246 G CA -0.090 45.107 45.100 0.161 0.000 0.855 246 G HN 1.103 nan 8.290 nan 0.000 0.560 247 M N 0.603 120.276 119.600 0.121 0.000 2.219 247 M HA 0.260 4.740 4.480 0.000 0.000 0.353 247 M C 1.542 177.873 176.300 0.051 0.000 1.304 247 M CA 0.314 55.659 55.300 0.074 0.000 1.115 247 M CB 0.929 33.577 32.600 0.080 0.000 1.664 247 M HN 0.586 nan 8.290 nan 0.000 0.459 248 K N 1.481 121.903 120.400 0.037 0.000 2.284 248 K HA 0.040 4.361 4.320 0.000 0.000 0.198 248 K C 0.361 176.977 176.600 0.026 0.000 1.048 248 K CA 0.625 56.929 56.287 0.028 0.000 0.987 248 K CB 0.488 33.001 32.500 0.022 0.000 0.800 248 K HN 0.684 nan 8.250 nan 0.000 0.486 249 Q N -0.534 119.282 119.800 0.027 0.000 2.534 249 Q HA 0.382 4.722 4.340 0.000 0.000 0.290 249 Q C -0.967 175.050 176.000 0.028 0.000 0.991 249 Q CA -0.660 55.159 55.803 0.025 0.000 0.783 249 Q CB 2.286 31.036 28.738 0.020 0.000 1.470 249 Q HN -0.071 nan 8.270 nan 0.000 0.406 250 T N -0.684 113.888 114.554 0.029 0.000 2.693 250 T HA 0.497 4.847 4.350 0.000 0.000 0.304 250 T C -1.124 173.596 174.700 0.033 0.000 1.471 250 T CA -0.706 61.413 62.100 0.033 0.000 0.993 250 T CB 1.030 69.925 68.868 0.045 0.000 1.554 250 T HN 0.548 nan 8.240 nan 0.000 0.496 251 I N 3.448 124.040 120.570 0.037 0.000 2.533 251 I HA 0.260 4.430 4.170 0.000 0.000 0.284 251 I C 1.188 177.332 176.117 0.046 0.000 1.109 251 I CA -0.244 61.077 61.300 0.035 0.000 1.412 251 I CB 0.994 39.013 38.000 0.033 0.000 1.396 251 I HN 0.667 nan 8.210 nan 0.000 0.543 252 S N 6.410 122.132 115.700 0.036 0.000 2.669 252 S HA 0.291 4.761 4.470 0.000 0.000 0.270 252 S C 1.117 175.744 174.600 0.046 0.000 1.225 252 S CA -0.697 57.527 58.200 0.041 0.000 0.991 252 S CB 1.699 64.917 63.200 0.029 0.000 0.987 252 S HN 0.742 nan 8.310 nan 0.000 0.552 253 R N 0.537 121.069 120.500 0.053 0.000 2.091 253 R HA -0.169 4.171 4.340 0.000 0.000 0.238 253 R C 2.246 178.566 176.300 0.034 0.000 1.136 253 R CA 1.980 58.115 56.100 0.059 0.000 0.959 253 R CB -0.593 29.744 30.300 0.062 0.000 0.856 253 R HN 0.951 nan 8.270 nan 0.000 0.437 254 E N 0.314 120.530 120.200 0.025 0.000 2.118 254 E HA -0.224 4.126 4.350 0.000 0.000 0.195 254 E C 1.589 178.192 176.600 0.005 0.000 0.992 254 E CA 1.623 58.032 56.400 0.014 0.000 0.804 254 E CB 0.077 29.785 29.700 0.014 0.000 0.741 254 E HN 0.486 nan 8.360 nan 0.000 0.458 255 E N 0.281 120.484 120.200 0.006 0.000 2.072 255 E HA -0.157 4.194 4.350 0.000 0.000 0.191 255 E C 2.269 178.854 176.600 -0.024 0.000 0.985 255 E CA 1.007 57.405 56.400 -0.003 0.000 0.801 255 E CB -0.039 29.663 29.700 0.003 0.000 0.750 255 E HN 0.319 nan 8.360 nan 0.000 0.452 256 L N 0.701 121.904 121.223 -0.033 0.000 2.046 256 L HA -0.203 4.137 4.340 0.000 0.000 0.208 256 L C 2.417 179.222 176.870 -0.109 0.000 1.077 256 L CA 0.968 55.748 54.840 -0.099 0.000 0.747 256 L CB -0.358 41.655 42.059 -0.078 0.000 0.896 256 L HN 0.175 nan 8.230 nan 0.000 0.432 257 I N -0.205 120.334 120.570 -0.051 0.000 2.179 257 I HA -0.292 3.878 4.170 0.000 0.000 0.242 257 I C 2.802 178.899 176.117 -0.032 0.000 1.088 257 I CA 1.215 62.492 61.300 -0.039 0.000 1.357 257 I CB -0.451 37.544 38.000 -0.009 0.000 1.051 257 I HN 0.205 nan 8.210 nan 0.000 0.409 258 A N 0.574 123.382 122.820 -0.020 0.000 1.902 258 A HA -0.221 4.100 4.320 0.000 0.000 0.217 258 A C 2.249 179.836 177.584 0.006 0.000 1.181 258 A CA 1.520 53.552 52.037 -0.009 0.000 0.623 258 A CB -0.796 18.201 19.000 -0.004 0.000 0.818 258 A HN 0.378 nan 8.150 nan 0.000 0.443 259 L N 0.106 121.331 121.223 0.004 0.000 2.017 259 L HA -0.047 4.293 4.340 0.000 0.000 0.208 259 L C 2.441 179.366 176.870 0.091 0.000 1.073 259 L CA 2.372 57.249 54.840 0.061 0.000 0.745 259 L CB -1.071 40.962 42.059 -0.044 0.000 0.894 259 L HN 0.310 nan 8.230 nan 0.000 0.432 260 G N -0.772 108.007 108.800 -0.035 0.000 2.418 260 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 260 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 260 G C 1.614 176.522 174.900 0.014 0.000 1.158 260 G CA 0.654 45.730 45.100 -0.040 0.000 0.771 260 G HN 0.295 nan 8.290 nan 0.000 0.545 261 K N 0.435 120.834 120.400 -0.001 0.000 2.026 261 K HA -0.073 4.247 4.320 0.000 0.000 0.208 261 K C 2.476 179.058 176.600 -0.031 0.000 1.048 261 K CA 1.194 57.474 56.287 -0.013 0.000 0.929 261 K CB -0.296 32.192 32.500 -0.020 0.000 0.713 261 K HN 0.228 nan 8.250 nan 0.000 0.439 262 R N 0.657 121.132 120.500 -0.041 0.000 2.081 262 R HA -0.069 4.271 4.340 0.000 0.000 0.235 262 R C 1.744 177.854 176.300 -0.317 0.000 1.131 262 R CA 1.425 57.415 56.100 -0.183 0.000 0.960 262 R CB -0.553 29.614 30.300 -0.222 0.000 0.856 262 R HN 0.112 nan 8.270 nan 0.000 0.436 263 F N -0.201 119.714 119.950 -0.058 0.000 2.765 263 F HA 0.324 4.851 4.527 0.001 0.000 0.302 263 F C 1.325 177.097 175.800 -0.046 0.000 1.111 263 F CA 0.531 58.498 58.000 -0.054 0.000 1.359 263 F CB 0.425 39.383 39.000 -0.070 0.000 1.097 263 F HN 0.311 nan 8.300 nan 0.000 0.577 264 G N 1.569 110.403 108.800 0.058 0.000 2.273 264 G HA2 -0.178 3.782 3.960 0.000 0.000 0.280 264 G HA3 -0.178 3.782 3.960 0.000 0.000 0.280 264 G C -0.142 174.783 174.900 0.041 0.000 1.047 264 G CA 0.306 45.424 45.100 0.031 0.000 0.869 264 G HN 0.505 nan 8.290 nan 0.000 0.502 265 V N -2.744 117.193 119.914 0.038 0.000 2.769 265 V HA 0.961 5.081 4.120 0.000 0.000 0.312 265 V C 0.232 176.324 176.094 -0.004 0.000 1.061 265 V CA -0.185 62.125 62.300 0.017 0.000 0.931 265 V CB 2.156 33.977 31.823 -0.003 0.000 1.010 265 V HN 1.257 nan 8.190 nan 0.000 0.433 266 T N 2.114 116.675 114.554 0.011 0.000 2.770 266 T HA 0.656 5.006 4.350 0.000 0.000 0.297 266 T C -2.477 172.244 174.700 0.035 0.000 0.997 266 T CA -1.780 60.329 62.100 0.016 0.000 0.949 266 T CB 0.996 69.882 68.868 0.030 0.000 0.941 266 T HN 0.739 nan 8.240 nan 0.000 0.457 267 P HA 0.205 nan 4.420 nan 0.000 0.271 267 P C -0.041 177.422 177.300 0.272 0.000 1.216 267 P CA -0.836 62.297 63.100 0.054 0.000 0.776 267 P CB 0.331 31.935 31.700 -0.160 0.000 0.881 268 L N 2.835 124.348 121.223 0.484 0.000 2.667 268 L HA -0.023 4.317 4.340 0.000 0.000 0.278 268 L C 1.406 178.457 176.870 0.301 0.000 1.217 268 L CA 0.564 55.618 54.840 0.358 0.000 0.935 268 L CB -0.493 41.771 42.059 0.342 0.000 1.193 268 L HN 0.563 nan 8.230 nan 0.000 0.493 269 A N 3.360 126.289 122.820 0.182 0.000 1.902 269 A HA -0.188 4.132 4.320 0.000 0.000 0.217 269 A C 2.212 179.871 177.584 0.126 0.000 1.181 269 A CA 1.923 54.044 52.037 0.141 0.000 0.623 269 A CB -0.902 18.154 19.000 0.093 0.000 0.818 269 A HN 1.007 nan 8.150 nan 0.000 0.443 270 S N 0.184 115.945 115.700 0.101 0.000 2.382 270 S HA 0.015 4.485 4.470 0.000 0.000 0.228 270 S C 2.068 176.699 174.600 0.052 0.000 1.027 270 S CA 1.396 59.635 58.200 0.066 0.000 0.991 270 S CB -0.672 62.557 63.200 0.049 0.000 0.823 270 S HN 0.915 nan 8.310 nan 0.000 0.469 271 A N 1.273 124.115 122.820 0.037 0.000 1.929 271 A HA 0.227 4.547 4.320 0.000 0.000 0.216 271 A C 2.181 179.849 177.584 0.141 0.000 1.176 271 A CA 1.187 53.191 52.037 -0.054 0.000 0.628 271 A CB -0.730 17.990 19.000 -0.467 0.000 0.816 271 A HN 0.477 nan 8.150 nan 0.000 0.444 272 L N -0.425 120.974 121.223 0.293 0.000 2.141 272 L HA 0.036 4.377 4.340 0.000 0.000 0.209 272 L C 2.606 179.571 176.870 0.159 0.000 1.094 272 L CA 1.709 56.728 54.840 0.298 0.000 0.763 272 L CB -0.532 41.682 42.059 0.258 0.000 0.908 272 L HN 0.337 nan 8.230 nan 0.000 0.437 273 A N -1.064 121.825 122.820 0.115 0.000 2.119 273 A HA 0.036 4.356 4.320 0.000 0.000 0.217 273 A C 1.351 178.972 177.584 0.062 0.000 1.153 273 A CA 0.367 52.450 52.037 0.076 0.000 0.692 273 A CB -0.631 18.405 19.000 0.061 0.000 0.799 273 A HN 0.360 nan 8.150 nan 0.000 0.458 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.046 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502