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 2b4m_1_A DATA FIRST_RESID 9 DATA SEQUENCE SAAEQVNKTI IGIDPGSGIM SLTDKAMKDY DLNDWTLISA SSAAMTATLK DATA SEQUENCE KSYDRKKPII ITGWTPHWMF SRYKLKYLDD PKQSYGSAEE IHTITRKGFS DATA SEQUENCE KEQPNAAKLL SQFKWTQDEM GEIMIKVEEG EKPAKVAAEY VNKHKDQIAE DATA SEQUENCE WTKGVQKVKG DKINLAYVAW DSEIASTNVI GKVLEDLGYE VTLTQVEAGP DATA SEQUENCE MWTAIATGSA DASLSAWLPN THKAYAAKYK GKYDDIGTSM TGVKMGLVVP DATA SEQUENCE QYMKNVNSIE DLKK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.640 174.600 0.067 0.000 1.055 9 S CA 0.000 58.230 58.200 0.051 0.000 1.107 9 S CB 0.000 63.235 63.200 0.058 0.000 0.593 10 A N 1.125 124.007 122.820 0.103 0.000 1.933 10 A HA 0.364 4.722 4.320 0.063 0.000 0.218 10 A C 2.300 180.002 177.584 0.196 0.000 1.175 10 A CA 2.133 54.260 52.037 0.150 0.000 0.628 10 A CB -1.548 17.557 19.000 0.175 0.000 0.814 10 A HN 1.746 nan 8.150 nan 0.000 0.444 11 A N 0.075 123.018 122.820 0.205 0.000 1.877 11 A HA -0.173 4.184 4.320 0.063 0.000 0.216 11 A C 1.877 179.405 177.584 -0.093 0.000 1.186 11 A CA 1.597 53.655 52.037 0.034 0.000 0.620 11 A CB -0.625 18.428 19.000 0.088 0.000 0.822 11 A HN 0.619 nan 8.150 nan 0.000 0.443 12 E N -0.326 119.859 120.200 -0.025 0.000 2.086 12 E HA -0.300 4.087 4.350 0.063 0.000 0.200 12 E C 2.281 178.857 176.600 -0.039 0.000 1.012 12 E CA 1.777 58.156 56.400 -0.035 0.000 0.812 12 E CB -0.274 29.422 29.700 -0.006 0.000 0.743 12 E HN 0.752 nan 8.360 nan 0.000 0.453 13 Q N -0.049 119.746 119.800 -0.009 0.000 2.119 13 Q HA -0.108 4.269 4.340 0.063 0.000 0.201 13 Q C 2.209 178.201 176.000 -0.014 0.000 0.972 13 Q CA 1.685 57.490 55.803 0.003 0.000 0.847 13 Q CB 0.213 28.971 28.738 0.033 0.000 0.903 13 Q HN 0.330 nan 8.270 nan 0.000 0.433 14 V N -3.336 116.554 119.914 -0.040 0.000 3.528 14 V HA 0.244 4.402 4.120 0.063 0.000 0.294 14 V C 0.257 176.259 176.094 -0.154 0.000 1.404 14 V CA 0.357 62.622 62.300 -0.059 0.000 1.065 14 V CB -0.452 31.378 31.823 0.012 0.000 0.904 14 V HN 0.530 nan 8.190 nan 0.000 0.435 15 N N 1.915 120.490 118.700 -0.209 0.000 2.780 15 N HA -0.238 4.540 4.740 0.063 0.000 0.248 15 N C 0.114 175.359 175.510 -0.442 0.000 1.102 15 N CA 0.740 53.639 53.050 -0.251 0.000 0.697 15 N CB -1.158 37.238 38.487 -0.152 0.000 1.028 15 N HN 0.746 nan 8.380 nan 0.000 0.554 16 K N -1.222 118.674 120.400 -0.839 0.000 3.257 16 K HA -0.195 4.162 4.320 0.063 0.000 0.270 16 K C -1.174 174.921 176.600 -0.843 0.000 0.984 16 K CA 1.415 56.714 56.287 -1.646 0.000 0.739 16 K CB -1.828 29.918 32.500 -1.256 0.000 1.351 16 K HN 0.406 nan 8.250 nan 0.000 0.463 17 T N 0.781 115.084 114.554 -0.418 0.000 2.879 17 T HA 0.569 4.957 4.350 0.063 0.000 0.290 17 T C -0.038 174.796 174.700 0.225 0.000 0.993 17 T CA -0.671 61.432 62.100 0.004 0.000 0.975 17 T CB 1.442 70.283 68.868 -0.044 0.000 0.981 17 T HN 0.152 nan 8.240 nan 0.000 0.439 18 I N 3.670 124.404 120.570 0.272 0.000 2.354 18 I HA 0.408 4.615 4.170 0.063 0.000 0.292 18 I C -0.276 175.913 176.117 0.121 0.000 0.989 18 I CA -1.062 60.364 61.300 0.209 0.000 1.188 18 I CB 1.378 39.500 38.000 0.204 0.000 1.342 18 I HN 0.399 nan 8.210 nan 0.000 0.457 19 I N 5.605 126.223 120.570 0.080 0.000 2.301 19 I HA 0.349 4.557 4.170 0.063 0.000 0.292 19 I C 0.811 176.966 176.117 0.063 0.000 1.046 19 I CA 0.224 61.558 61.300 0.058 0.000 1.282 19 I CB 0.372 38.390 38.000 0.029 0.000 1.409 19 I HN 0.657 nan 8.210 nan 0.000 0.484 20 G N 6.165 115.014 108.800 0.082 0.000 2.795 20 G HA2 0.786 4.784 3.960 0.063 0.000 0.267 20 G HA3 0.786 4.784 3.960 0.063 0.000 0.267 20 G C 0.013 174.985 174.900 0.121 0.000 1.362 20 G CA -0.603 44.559 45.100 0.103 0.000 1.048 20 G HN 0.580 nan 8.290 nan 0.000 0.547 21 I N -2.598 118.060 120.570 0.146 0.000 4.512 21 I HA 0.489 4.697 4.170 0.063 0.000 0.215 21 I C -0.572 175.633 176.117 0.147 0.000 1.360 21 I CA -1.124 60.282 61.300 0.177 0.000 1.370 21 I CB 0.618 38.765 38.000 0.244 0.000 1.496 21 I HN 0.353 nan 8.210 nan 0.000 0.536 22 D N 1.718 122.228 120.400 0.183 0.000 2.389 22 D HA 0.122 4.800 4.640 0.063 0.000 0.247 22 D C -1.980 174.389 176.300 0.116 0.000 1.128 22 D CA -1.545 52.540 54.000 0.143 0.000 0.884 22 D CB 0.768 41.651 40.800 0.139 0.000 1.194 22 D HN 0.313 nan 8.370 nan 0.000 0.441 23 P HA -0.123 nan 4.420 nan 0.000 0.218 23 P C 1.309 178.648 177.300 0.066 0.000 1.148 23 P CA 1.101 64.240 63.100 0.065 0.000 0.822 23 P CB -0.017 31.713 31.700 0.051 0.000 0.784 24 G N -0.186 108.665 108.800 0.084 0.000 3.210 24 G HA2 0.064 4.062 3.960 0.063 0.000 0.220 24 G HA3 0.064 4.062 3.960 0.063 0.000 0.220 24 G C 0.461 175.443 174.900 0.136 0.000 1.200 24 G CA 0.036 45.195 45.100 0.098 0.000 0.834 24 G HN 0.442 nan 8.290 nan 0.000 0.524 25 S N -1.536 114.236 115.700 0.119 0.000 2.654 25 S HA 0.591 5.098 4.470 0.063 0.000 0.283 25 S C 1.533 176.144 174.600 0.017 0.000 1.180 25 S CA 0.009 58.275 58.200 0.111 0.000 1.021 25 S CB 1.799 65.048 63.200 0.082 0.000 1.018 25 S HN 0.104 nan 8.310 nan 0.000 0.532 26 G N 0.553 109.335 108.800 -0.030 0.000 2.418 26 G HA2 -0.137 3.860 3.960 0.063 0.000 0.217 26 G HA3 -0.137 3.860 3.960 0.063 0.000 0.217 26 G C 1.126 175.986 174.900 -0.067 0.000 1.158 26 G CA 0.695 45.761 45.100 -0.056 0.000 0.771 26 G HN 0.794 nan 8.290 nan 0.000 0.545 27 I N 0.108 120.601 120.570 -0.128 0.000 2.454 27 I HA -0.098 4.109 4.170 0.063 0.000 0.254 27 I C 2.408 178.560 176.117 0.058 0.000 1.156 27 I CA 0.883 62.177 61.300 -0.010 0.000 1.433 27 I CB 0.108 38.049 38.000 -0.098 0.000 1.082 27 I HN 0.083 nan 8.210 nan 0.000 0.432 28 M N -0.657 118.948 119.600 0.009 0.000 2.287 28 M HA -0.072 4.445 4.480 0.063 0.000 0.266 28 M C 2.435 178.739 176.300 0.007 0.000 1.079 28 M CA 1.080 56.399 55.300 0.032 0.000 1.146 28 M CB -0.868 31.754 32.600 0.036 0.000 1.374 28 M HN 0.138 nan 8.290 nan 0.000 0.435 29 S N 1.217 116.907 115.700 -0.017 0.000 2.348 29 S HA -0.042 4.465 4.470 0.063 0.000 0.221 29 S C 2.033 176.587 174.600 -0.077 0.000 1.033 29 S CA 1.046 59.219 58.200 -0.045 0.000 1.010 29 S CB -0.387 62.776 63.200 -0.061 0.000 0.891 29 S HN 0.386 nan 8.310 nan 0.000 0.442 30 L N 1.055 122.228 121.223 -0.082 0.000 2.081 30 L HA -0.179 4.199 4.340 0.063 0.000 0.212 30 L C 2.641 179.299 176.870 -0.355 0.000 1.080 30 L CA 1.291 56.014 54.840 -0.194 0.000 0.754 30 L CB -1.092 40.915 42.059 -0.086 0.000 0.893 30 L HN 0.340 nan 8.230 nan 0.000 0.433 31 T N -1.477 112.994 114.554 -0.139 0.000 2.777 31 T HA -0.202 4.186 4.350 0.063 0.000 0.266 31 T C 1.598 176.248 174.700 -0.082 0.000 1.040 31 T CA 1.266 63.322 62.100 -0.074 0.000 1.141 31 T CB -0.241 68.693 68.868 0.110 0.000 0.868 31 T HN 0.325 nan 8.240 nan 0.000 0.444 32 D N 0.986 121.353 120.400 -0.055 0.000 2.116 32 D HA -0.135 4.542 4.640 0.063 0.000 0.193 32 D C 2.178 178.438 176.300 -0.067 0.000 0.998 32 D CA 1.205 55.181 54.000 -0.041 0.000 0.836 32 D CB -0.144 40.636 40.800 -0.034 0.000 0.951 32 D HN 0.357 nan 8.370 nan 0.000 0.449 33 K N 0.269 120.602 120.400 -0.112 0.000 2.057 33 K HA -0.126 4.231 4.320 0.063 0.000 0.207 33 K C 2.028 178.564 176.600 -0.108 0.000 1.049 33 K CA 1.203 57.420 56.287 -0.117 0.000 0.931 33 K CB -0.061 32.350 32.500 -0.149 0.000 0.714 33 K HN 0.029 nan 8.250 nan 0.000 0.440 34 A N 1.646 124.364 122.820 -0.170 0.000 1.845 34 A HA -0.196 4.162 4.320 0.063 0.000 0.215 34 A C 2.187 179.809 177.584 0.064 0.000 1.195 34 A CA 1.953 53.953 52.037 -0.062 0.000 0.616 34 A CB -0.593 18.274 19.000 -0.222 0.000 0.832 34 A HN 0.343 nan 8.150 nan 0.000 0.443 35 M N -0.624 118.965 119.600 -0.019 0.000 2.144 35 M HA -0.235 4.283 4.480 0.063 0.000 0.260 35 M C 2.078 178.388 176.300 0.017 0.000 1.067 35 M CA 2.005 57.295 55.300 -0.016 0.000 1.095 35 M CB -0.600 31.996 32.600 -0.006 0.000 1.365 35 M HN 0.367 nan 8.290 nan 0.000 0.406 36 K N -0.008 120.393 120.400 0.003 0.000 2.103 36 K HA -0.113 4.245 4.320 0.063 0.000 0.204 36 K C 1.449 178.037 176.600 -0.021 0.000 1.052 36 K CA 1.006 57.288 56.287 -0.008 0.000 0.945 36 K CB -0.092 32.392 32.500 -0.027 0.000 0.722 36 K HN 0.288 nan 8.250 nan 0.000 0.443 37 D N -0.353 120.033 120.400 -0.023 0.000 2.234 37 D HA -0.088 4.590 4.640 0.063 0.000 0.205 37 D C 0.847 177.006 176.300 -0.236 0.000 0.962 37 D CA 1.147 55.065 54.000 -0.136 0.000 0.855 37 D CB 0.157 40.842 40.800 -0.191 0.000 0.951 37 D HN 0.236 nan 8.370 nan 0.000 0.500 38 Y N 0.568 120.820 120.300 -0.079 0.000 2.555 38 Y HA 0.118 4.705 4.550 0.062 0.000 0.259 38 Y C -0.306 175.551 175.900 -0.072 0.000 1.179 38 Y CA -0.545 57.507 58.100 -0.080 0.000 1.230 38 Y CB 0.284 38.678 38.460 -0.111 0.000 1.146 38 Y HN -0.252 nan 8.280 nan 0.000 0.526 39 D N 0.660 121.089 120.400 0.048 0.000 2.812 39 D HA -0.198 4.480 4.640 0.063 0.000 0.237 39 D C -0.261 176.071 176.300 0.053 0.000 1.162 39 D CA 0.802 54.825 54.000 0.038 0.000 0.740 39 D CB -1.208 39.610 40.800 0.030 0.000 1.000 39 D HN 0.398 nan 8.370 nan 0.000 0.416 40 L N -0.120 121.122 121.223 0.032 0.000 3.062 40 L HA 0.231 4.608 4.340 0.063 0.000 0.255 40 L C 1.264 178.229 176.870 0.157 0.000 1.274 40 L CA -0.254 54.597 54.840 0.018 0.000 1.047 40 L CB -0.020 41.876 42.059 -0.271 0.000 1.402 40 L HN 0.012 nan 8.230 nan 0.000 0.550 41 N N 0.420 119.198 118.700 0.130 0.000 2.571 41 N HA -0.125 4.652 4.740 0.063 0.000 0.189 41 N C 0.990 176.582 175.510 0.138 0.000 1.154 41 N CA 0.610 53.730 53.050 0.116 0.000 0.907 41 N CB 0.208 38.736 38.487 0.069 0.000 0.977 41 N HN 0.422 nan 8.380 nan 0.000 0.449 42 D N -1.344 119.176 120.400 0.200 0.000 2.369 42 D HA -0.038 4.640 4.640 0.063 0.000 0.211 42 D C -0.116 176.278 176.300 0.158 0.000 1.077 42 D CA -0.286 53.803 54.000 0.149 0.000 0.842 42 D CB -0.259 40.606 40.800 0.108 0.000 0.947 42 D HN 0.071 nan 8.370 nan 0.000 0.509 43 W N 1.303 122.612 121.300 0.015 0.000 2.215 43 W HA 0.442 5.139 4.660 0.063 0.000 0.342 43 W C 0.435 176.962 176.519 0.014 0.000 1.237 43 W CA -0.175 57.179 57.345 0.014 0.000 1.283 43 W CB 0.996 30.466 29.460 0.016 0.000 1.131 43 W HN -0.362 nan 8.180 nan 0.000 0.606 44 T N 3.536 118.206 114.554 0.194 0.000 2.779 44 T HA 0.376 4.764 4.350 0.063 0.000 0.280 44 T C -1.180 173.619 174.700 0.165 0.000 0.987 44 T CA -0.607 61.569 62.100 0.127 0.000 0.966 44 T CB 0.612 69.504 68.868 0.041 0.000 0.933 44 T HN 0.194 nan 8.240 nan 0.000 0.442 45 L N 6.065 127.370 121.223 0.135 0.000 2.259 45 L HA 0.472 4.849 4.340 0.063 0.000 0.288 45 L C -0.557 176.364 176.870 0.086 0.000 1.051 45 L CA -0.521 54.391 54.840 0.119 0.000 0.824 45 L CB 0.045 42.166 42.059 0.103 0.000 1.206 45 L HN 0.491 nan 8.230 nan 0.000 0.429 46 I N 3.951 124.570 120.570 0.081 0.000 2.471 46 I HA 0.127 4.335 4.170 0.063 0.000 0.286 46 I C 0.684 176.843 176.117 0.069 0.000 1.079 46 I CA 0.291 61.630 61.300 0.064 0.000 1.398 46 I CB 0.676 38.709 38.000 0.055 0.000 1.403 46 I HN 0.623 nan 8.210 nan 0.000 0.530 47 S N 4.960 120.698 115.700 0.063 0.000 2.562 47 S HA 0.714 5.222 4.470 0.063 0.000 0.275 47 S C 0.504 175.145 174.600 0.068 0.000 1.281 47 S CA -0.176 58.065 58.200 0.068 0.000 1.045 47 S CB 1.789 65.025 63.200 0.060 0.000 0.962 47 S HN 0.848 nan 8.310 nan 0.000 0.503 48 A N 2.576 125.446 122.820 0.083 0.000 2.686 48 A HA 0.893 5.251 4.320 0.063 0.000 0.178 48 A C -0.382 177.263 177.584 0.101 0.000 1.076 48 A CA 0.080 52.167 52.037 0.083 0.000 1.681 48 A CB 0.065 19.114 19.000 0.082 0.000 2.250 48 A HN 1.149 nan 8.150 nan 0.000 0.846 49 S N -2.243 113.534 115.700 0.128 0.000 2.636 49 S HA 0.541 5.048 4.470 0.063 0.000 0.268 49 S C 0.555 175.290 174.600 0.227 0.000 1.159 49 S CA 0.462 58.760 58.200 0.164 0.000 0.815 49 S CB 0.830 64.097 63.200 0.111 0.000 1.130 49 S HN 0.783 nan 8.310 nan 0.000 0.471 50 S N 0.570 116.460 115.700 0.317 0.000 2.354 50 S HA -0.075 4.433 4.470 0.063 0.000 0.219 50 S C 2.312 177.080 174.600 0.280 0.000 1.035 50 S CA 1.866 60.303 58.200 0.396 0.000 1.037 50 S CB -1.219 62.317 63.200 0.560 0.000 0.956 50 S HN 1.080 nan 8.310 nan 0.000 0.428 51 A N 1.322 124.291 122.820 0.250 0.000 1.903 51 A HA -0.129 4.229 4.320 0.063 0.000 0.219 51 A C 2.335 180.020 177.584 0.169 0.000 1.191 51 A CA 2.328 54.494 52.037 0.216 0.000 0.638 51 A CB -1.281 17.818 19.000 0.164 0.000 0.823 51 A HN 0.636 nan 8.150 nan 0.000 0.451 52 A N -1.453 121.449 122.820 0.136 0.000 1.930 52 A HA -0.046 4.311 4.320 0.063 0.000 0.217 52 A C 2.225 179.862 177.584 0.090 0.000 1.175 52 A CA 1.884 53.983 52.037 0.103 0.000 0.627 52 A CB -0.457 18.596 19.000 0.087 0.000 0.815 52 A HN 0.558 nan 8.150 nan 0.000 0.443 53 M N 0.852 120.510 119.600 0.096 0.000 2.156 53 M HA -0.114 4.403 4.480 0.063 0.000 0.264 53 M C 2.244 178.550 176.300 0.010 0.000 1.067 53 M CA 2.504 57.835 55.300 0.051 0.000 1.131 53 M CB -1.101 31.537 32.600 0.064 0.000 1.368 53 M HN 0.593 nan 8.290 nan 0.000 0.416 54 T N -1.001 113.579 114.554 0.044 0.000 2.867 54 T HA 0.024 4.411 4.350 0.063 0.000 0.268 54 T C 1.883 176.653 174.700 0.117 0.000 1.057 54 T CA 1.296 63.430 62.100 0.057 0.000 1.136 54 T CB -0.750 68.241 68.868 0.205 0.000 0.874 54 T HN 0.397 nan 8.240 nan 0.000 0.466 55 A N 1.688 124.583 122.820 0.125 0.000 1.873 55 A HA 0.004 4.361 4.320 0.063 0.000 0.215 55 A C 2.638 180.261 177.584 0.065 0.000 1.186 55 A CA 1.948 54.050 52.037 0.109 0.000 0.616 55 A CB -1.412 17.649 19.000 0.102 0.000 0.823 55 A HN 0.525 nan 8.150 nan 0.000 0.442 56 T N 0.204 114.783 114.554 0.041 0.000 2.788 56 T HA -0.122 4.265 4.350 0.063 0.000 0.268 56 T C 1.815 176.511 174.700 -0.008 0.000 1.044 56 T CA 1.452 63.565 62.100 0.021 0.000 1.139 56 T CB -0.343 68.536 68.868 0.018 0.000 0.867 56 T HN 0.313 nan 8.240 nan 0.000 0.454 57 L N 1.584 122.771 121.223 -0.061 0.000 2.017 57 L HA -0.007 4.371 4.340 0.063 0.000 0.208 57 L C 2.309 179.091 176.870 -0.147 0.000 1.073 57 L CA 1.924 56.664 54.840 -0.166 0.000 0.745 57 L CB -0.616 41.241 42.059 -0.336 0.000 0.894 57 L HN 0.091 nan 8.230 nan 0.000 0.432 58 K N -0.389 119.980 120.400 -0.052 0.000 2.009 58 K HA -0.236 4.121 4.320 0.063 0.000 0.210 58 K C 2.219 178.899 176.600 0.133 0.000 1.049 58 K CA 1.860 58.209 56.287 0.105 0.000 0.929 58 K CB -0.177 32.444 32.500 0.201 0.000 0.714 58 K HN 0.262 nan 8.250 nan 0.000 0.440 59 K N 0.034 120.487 120.400 0.089 0.000 2.020 59 K HA -0.148 4.209 4.320 0.063 0.000 0.212 59 K C 2.255 178.905 176.600 0.082 0.000 1.050 59 K CA 2.135 58.468 56.287 0.078 0.000 0.929 59 K CB -0.200 32.331 32.500 0.053 0.000 0.714 59 K HN 0.136 nan 8.250 nan 0.000 0.443 60 S N -0.050 115.696 115.700 0.077 0.000 2.383 60 S HA -0.144 4.363 4.470 0.063 0.000 0.227 60 S C 1.691 176.378 174.600 0.145 0.000 1.026 60 S CA 0.931 59.182 58.200 0.086 0.000 0.981 60 S CB -0.351 62.891 63.200 0.070 0.000 0.818 60 S HN 0.306 nan 8.310 nan 0.000 0.472 61 Y N 2.703 123.037 120.300 0.057 0.000 2.114 61 Y HA -0.209 4.378 4.550 0.063 0.000 0.284 61 Y C 2.032 177.977 175.900 0.075 0.000 1.143 61 Y CA 1.871 60.056 58.100 0.142 0.000 1.135 61 Y CB -0.338 38.176 38.460 0.090 0.000 0.980 61 Y HN 0.181 nan 8.280 nan 0.000 0.499 62 D N -0.325 120.229 120.400 0.257 0.000 2.149 62 D HA -0.173 4.504 4.640 0.063 0.000 0.198 62 D C 2.067 178.366 176.300 -0.001 0.000 0.990 62 D CA 1.450 55.532 54.000 0.137 0.000 0.839 62 D CB -0.333 40.547 40.800 0.134 0.000 0.948 62 D HN 0.316 nan 8.370 nan 0.000 0.460 63 R N 0.226 120.715 120.500 -0.018 0.000 2.299 63 R HA 0.059 4.436 4.340 0.063 0.000 0.197 63 R C 0.205 176.405 176.300 -0.166 0.000 0.971 63 R CA 0.042 56.103 56.100 -0.064 0.000 1.030 63 R CB 0.235 30.520 30.300 -0.025 0.000 0.932 63 R HN -0.056 nan 8.270 nan 0.000 0.477 64 K N 0.793 121.006 120.400 -0.312 0.000 3.096 64 K HA -0.228 4.130 4.320 0.063 0.000 0.266 64 K C -0.596 175.806 176.600 -0.329 0.000 1.043 64 K CA 0.771 56.645 56.287 -0.688 0.000 0.758 64 K CB -1.322 30.764 32.500 -0.691 0.000 1.260 64 K HN 0.269 nan 8.250 nan 0.000 0.481 65 K N 1.793 122.147 120.400 -0.076 0.000 2.234 65 K HA 0.191 4.549 4.320 0.063 0.000 0.282 65 K C -2.202 174.505 176.600 0.177 0.000 1.039 65 K CA -1.760 54.549 56.287 0.037 0.000 0.928 65 K CB 0.891 33.407 32.500 0.027 0.000 1.039 65 K HN -0.174 nan 8.250 nan 0.000 0.470 66 P HA 0.052 nan 4.420 nan 0.000 0.268 66 P C -0.779 176.556 177.300 0.059 0.000 1.204 66 P CA 0.151 63.332 63.100 0.135 0.000 0.768 66 P CB 0.589 32.340 31.700 0.086 0.000 0.842 67 I N 2.807 123.381 120.570 0.007 0.000 2.752 67 I HA 0.426 4.633 4.170 0.063 0.000 0.295 67 I C -1.357 174.737 176.117 -0.039 0.000 1.219 67 I CA -1.396 59.899 61.300 -0.009 0.000 1.030 67 I CB 1.913 39.903 38.000 -0.017 0.000 1.259 67 I HN 0.140 nan 8.210 nan 0.000 0.423 68 I N 8.154 128.726 120.570 0.004 0.000 2.420 68 I HA 0.382 4.590 4.170 0.063 0.000 0.282 68 I C -0.012 176.098 176.117 -0.011 0.000 1.019 68 I CA -0.542 60.756 61.300 -0.002 0.000 1.130 68 I CB 1.314 39.365 38.000 0.084 0.000 1.262 68 I HN 0.436 nan 8.210 nan 0.000 0.454 69 I N 2.147 122.671 120.570 -0.077 0.000 3.062 69 I HA 0.601 4.809 4.170 0.063 0.000 0.318 69 I C 0.469 176.561 176.117 -0.041 0.000 1.026 69 I CA -0.497 60.760 61.300 -0.071 0.000 1.096 69 I CB 1.675 39.579 38.000 -0.161 0.000 1.348 69 I HN 0.486 nan 8.210 nan 0.000 0.543 70 T N 0.451 115.013 114.554 0.013 0.000 2.762 70 T HA 0.666 5.054 4.350 0.063 0.000 0.303 70 T C 0.063 174.807 174.700 0.073 0.000 0.977 70 T CA -0.551 61.596 62.100 0.078 0.000 0.961 70 T CB 0.196 69.164 68.868 0.168 0.000 0.944 70 T HN 0.986 nan 8.240 nan 0.000 0.481 71 G N 2.939 111.732 108.800 -0.010 0.000 2.417 71 G HA2 0.678 4.676 3.960 0.063 0.000 0.334 71 G HA3 0.678 4.676 3.960 0.063 0.000 0.334 71 G C -1.124 173.903 174.900 0.212 0.000 1.150 71 G CA -1.501 43.508 45.100 -0.152 0.000 0.923 71 G HN 0.909 nan 8.290 nan 0.000 0.485 72 W N 0.084 121.416 121.300 0.054 0.000 2.844 72 W HA 0.620 5.318 4.660 0.064 0.000 0.340 72 W C 0.549 177.195 176.519 0.213 0.000 1.093 72 W CA -0.880 56.553 57.345 0.148 0.000 1.212 72 W CB 0.855 30.350 29.460 0.059 0.000 1.422 72 W HN 0.466 nan 8.180 nan 0.000 0.515 73 T N 1.491 116.230 114.554 0.309 0.000 2.612 73 T HA -0.056 4.332 4.350 0.063 0.000 0.259 73 T C -1.645 173.119 174.700 0.106 0.000 1.065 73 T CA 1.242 63.355 62.100 0.022 0.000 1.167 73 T CB -1.441 67.382 68.868 -0.076 0.000 0.863 73 T HN 0.226 nan 8.240 nan 0.000 0.407 74 P HA 0.060 nan 4.420 nan 0.000 0.245 74 P C -0.396 177.121 177.300 0.361 0.000 1.347 74 P CA 1.052 64.300 63.100 0.246 0.000 1.314 74 P CB -0.507 31.363 31.700 0.283 0.000 1.679 75 H N 1.439 120.551 119.070 0.070 0.000 3.094 75 H HA 0.038 4.632 4.556 0.062 0.000 0.335 75 H C 0.391 175.684 175.328 -0.058 0.000 1.254 75 H CA -0.683 55.314 56.048 -0.085 0.000 1.240 75 H CB 0.902 30.374 29.762 -0.482 0.000 1.936 75 H HN 0.289 nan 8.280 nan 0.000 0.536 76 W N 4.687 125.968 121.300 -0.031 0.000 2.611 76 W HA -0.082 4.615 4.660 0.061 0.000 0.251 76 W C 1.367 177.988 176.519 0.169 0.000 1.265 76 W CA 0.898 58.276 57.345 0.055 0.000 1.295 76 W CB -0.719 28.715 29.460 -0.043 0.000 1.129 76 W HN 0.516 nan 8.180 nan 0.000 0.630 77 M N -0.734 118.937 119.600 0.119 0.000 2.202 77 M HA -0.064 4.453 4.480 0.063 0.000 0.262 77 M C 1.539 177.841 176.300 0.003 0.000 1.063 77 M CA 1.867 57.160 55.300 -0.011 0.000 1.097 77 M CB -1.427 30.850 32.600 -0.538 0.000 1.382 77 M HN -0.192 nan 8.290 nan 0.000 0.413 78 F N 1.294 121.233 119.950 -0.018 0.000 2.661 78 F HA 0.035 4.599 4.527 0.062 0.000 0.298 78 F C 2.206 178.024 175.800 0.030 0.000 1.137 78 F CA 0.832 58.822 58.000 -0.016 0.000 1.454 78 F CB -0.095 38.872 39.000 -0.056 0.000 1.103 78 F HN 0.227 nan 8.300 nan 0.000 0.577 79 S N -0.321 115.501 115.700 0.203 0.000 2.371 79 S HA -0.079 4.428 4.470 0.063 0.000 0.219 79 S C 1.907 176.510 174.600 0.005 0.000 1.040 79 S CA 0.417 58.688 58.200 0.119 0.000 0.958 79 S CB -0.246 63.036 63.200 0.138 0.000 0.860 79 S HN 0.208 nan 8.310 nan 0.000 0.487 80 R N 0.439 120.911 120.500 -0.047 0.000 2.189 80 R HA 0.037 4.415 4.340 0.063 0.000 0.223 80 R C -0.744 175.105 176.300 -0.753 0.000 1.092 80 R CA 0.988 56.854 56.100 -0.391 0.000 0.989 80 R CB -0.054 29.971 30.300 -0.459 0.000 0.876 80 R HN 0.378 nan 8.270 nan 0.000 0.457 81 Y N -0.776 119.414 120.300 -0.184 0.000 2.512 81 Y HA 0.380 4.968 4.550 0.062 0.000 0.348 81 Y C -0.483 175.322 175.900 -0.160 0.000 0.990 81 Y CA -1.373 56.501 58.100 -0.376 0.000 1.033 81 Y CB 1.651 39.704 38.460 -0.679 0.000 1.259 81 Y HN -0.313 nan 8.280 nan 0.000 0.461 82 K N 3.766 124.286 120.400 0.200 0.000 2.171 82 K HA 0.358 4.716 4.320 0.063 0.000 0.274 82 K C -0.987 175.681 176.600 0.112 0.000 1.110 82 K CA 0.113 56.514 56.287 0.190 0.000 0.952 82 K CB -0.172 32.480 32.500 0.253 0.000 1.309 82 K HN 0.517 nan 8.250 nan 0.000 0.414 83 L N 2.431 123.601 121.223 -0.088 0.000 2.271 83 L HA 0.558 4.935 4.340 0.063 0.000 0.265 83 L C -0.290 176.516 176.870 -0.106 0.000 1.013 83 L CA -1.021 53.639 54.840 -0.301 0.000 0.820 83 L CB 1.649 43.162 42.059 -0.911 0.000 1.352 83 L HN 0.441 nan 8.230 nan 0.000 0.443 84 K N -0.582 119.739 120.400 -0.132 0.000 2.551 84 K HA 0.457 4.815 4.320 0.063 0.000 0.269 84 K C -1.876 174.670 176.600 -0.089 0.000 0.949 84 K CA -0.935 55.360 56.287 0.014 0.000 0.849 84 K CB 1.286 33.794 32.500 0.013 0.000 1.411 84 K HN 0.156 nan 8.250 nan 0.000 0.432 85 Y N 1.381 121.739 120.300 0.096 0.000 2.319 85 Y HA 0.238 4.826 4.550 0.062 0.000 0.328 85 Y C 0.085 175.967 175.900 -0.031 0.000 1.133 85 Y CA -0.483 57.624 58.100 0.012 0.000 1.265 85 Y CB 0.778 39.220 38.460 -0.029 0.000 1.218 85 Y HN 0.381 nan 8.280 nan 0.000 0.508 86 L N 4.403 125.683 121.223 0.096 0.000 2.367 86 L HA 0.096 4.474 4.340 0.063 0.000 0.275 86 L C 0.103 176.991 176.870 0.031 0.000 1.129 86 L CA 0.012 54.864 54.840 0.020 0.000 0.839 86 L CB -0.058 41.969 42.059 -0.053 0.000 1.133 86 L HN 0.532 nan 8.230 nan 0.000 0.453 87 D N 1.719 122.130 120.400 0.018 0.000 2.443 87 D HA -0.012 4.665 4.640 0.063 0.000 0.239 87 D C -0.147 176.166 176.300 0.021 0.000 1.136 87 D CA 0.310 54.324 54.000 0.023 0.000 0.879 87 D CB 0.731 41.549 40.800 0.029 0.000 1.195 87 D HN 0.376 nan 8.370 nan 0.000 0.443 88 D N 1.998 122.432 120.400 0.057 0.000 2.483 88 D HA 0.178 4.856 4.640 0.063 0.000 0.281 88 D C -1.663 174.743 176.300 0.177 0.000 1.174 88 D CA -1.884 52.207 54.000 0.151 0.000 0.938 88 D CB 0.930 41.838 40.800 0.181 0.000 1.002 88 D HN 0.034 nan 8.370 nan 0.000 0.501 89 P HA -0.122 nan 4.420 nan 0.000 0.218 89 P C 0.751 178.100 177.300 0.081 0.000 1.149 89 P CA 0.774 63.945 63.100 0.119 0.000 0.817 89 P CB 0.392 32.159 31.700 0.111 0.000 0.785 90 K N -0.376 120.087 120.400 0.105 0.000 2.487 90 K HA 0.040 4.397 4.320 0.063 0.000 0.192 90 K C 0.505 177.115 176.600 0.017 0.000 1.027 90 K CA -0.017 56.241 56.287 -0.049 0.000 1.054 90 K CB -0.154 32.130 32.500 -0.361 0.000 0.824 90 K HN 0.139 nan 8.250 nan 0.000 0.510 91 Q N 0.281 120.142 119.800 0.102 0.000 2.434 91 Q HA -0.214 4.163 4.340 0.063 0.000 0.299 91 Q C 0.424 176.467 176.000 0.071 0.000 1.286 91 Q CA 0.215 56.074 55.803 0.092 0.000 0.872 91 Q CB -1.596 27.168 28.738 0.042 0.000 1.193 91 Q HN 0.216 nan 8.270 nan 0.000 0.466 92 S N -1.011 114.743 115.700 0.090 0.000 2.419 92 S HA -0.162 4.346 4.470 0.063 0.000 0.235 92 S C 0.849 175.349 174.600 -0.166 0.000 1.019 92 S CA 1.342 59.507 58.200 -0.058 0.000 0.982 92 S CB -0.080 63.076 63.200 -0.075 0.000 0.789 92 S HN 0.524 nan 8.310 nan 0.000 0.490 93 Y N 1.878 122.192 120.300 0.024 0.000 2.462 93 Y HA 0.335 4.922 4.550 0.062 0.000 0.293 93 Y C 1.722 177.614 175.900 -0.013 0.000 1.195 93 Y CA -0.056 58.046 58.100 0.002 0.000 1.276 93 Y CB -0.674 37.784 38.460 -0.002 0.000 1.082 93 Y HN 0.347 nan 8.280 nan 0.000 0.514 94 G N 0.707 109.555 108.800 0.080 0.000 2.641 94 G HA2 -0.129 3.868 3.960 0.063 0.000 0.254 94 G HA3 -0.129 3.868 3.960 0.063 0.000 0.254 94 G C -0.005 174.918 174.900 0.038 0.000 1.315 94 G CA -0.054 45.070 45.100 0.040 0.000 0.907 94 G HN 0.709 nan 8.290 nan 0.000 0.572 95 S N -2.600 113.107 115.700 0.010 0.000 2.843 95 S HA 0.838 5.346 4.470 0.063 0.000 0.301 95 S C 0.944 175.531 174.600 -0.022 0.000 1.206 95 S CA 0.718 58.911 58.200 -0.012 0.000 0.875 95 S CB 0.983 64.174 63.200 -0.016 0.000 1.248 95 S HN 2.885 nan 8.310 nan 0.000 0.555 96 A N -0.306 122.493 122.820 -0.035 0.000 2.624 96 A HA -0.156 4.201 4.320 0.063 0.000 0.302 96 A C 0.198 177.757 177.584 -0.041 0.000 1.504 96 A CA 1.545 53.561 52.037 -0.034 0.000 0.804 96 A CB -2.285 16.706 19.000 -0.015 0.000 1.020 96 A HN 0.977 nan 8.150 nan 0.000 0.444 97 E N 0.323 120.484 120.200 -0.064 0.000 2.398 97 E HA 0.497 4.884 4.350 0.063 0.000 0.263 97 E C 0.293 176.801 176.600 -0.153 0.000 1.046 97 E CA 0.466 56.810 56.400 -0.094 0.000 0.908 97 E CB 0.337 29.991 29.700 -0.078 0.000 0.963 97 E HN 0.591 nan 8.360 nan 0.000 0.431 98 E N 2.297 122.388 120.200 -0.181 0.000 2.383 98 E HA 0.381 4.769 4.350 0.063 0.000 0.275 98 E C -0.804 175.656 176.600 -0.234 0.000 0.918 98 E CA -0.725 55.591 56.400 -0.140 0.000 0.764 98 E CB 1.568 31.337 29.700 0.115 0.000 1.252 98 E HN 0.434 nan 8.360 nan 0.000 0.449 99 I N 2.225 122.663 120.570 -0.220 0.000 2.331 99 I HA 0.279 4.486 4.170 0.063 0.000 0.292 99 I C 0.040 176.275 176.117 0.196 0.000 0.998 99 I CA -0.331 60.873 61.300 -0.161 0.000 1.267 99 I CB 0.611 38.475 38.000 -0.227 0.000 1.386 99 I HN 0.316 nan 8.210 nan 0.000 0.476 100 H N 3.585 122.673 119.070 0.030 0.000 2.573 100 H HA 0.380 4.973 4.556 0.061 0.000 0.351 100 H C -0.608 174.754 175.328 0.057 0.000 1.163 100 H CA -0.848 55.236 56.048 0.060 0.000 1.205 100 H CB 2.274 32.106 29.762 0.117 0.000 1.605 100 H HN 0.422 nan 8.280 nan 0.000 0.525 101 T N 4.048 118.665 114.554 0.105 0.000 2.753 101 T HA 0.305 4.693 4.350 0.063 0.000 0.297 101 T C 0.277 174.993 174.700 0.026 0.000 0.981 101 T CA -0.574 61.550 62.100 0.040 0.000 0.956 101 T CB -0.385 68.493 68.868 0.016 0.000 0.936 101 T HN 0.374 nan 8.240 nan 0.000 0.463 102 I N 1.240 121.784 120.570 -0.044 0.000 2.562 102 I HA 0.865 5.073 4.170 0.063 0.000 0.301 102 I C 0.187 176.223 176.117 -0.136 0.000 1.003 102 I CA -0.798 60.472 61.300 -0.049 0.000 1.127 102 I CB 2.241 40.133 38.000 -0.181 0.000 1.304 102 I HN 0.521 nan 8.210 nan 0.000 0.446 103 T N 1.346 115.867 114.554 -0.054 0.000 2.910 103 T HA 0.571 4.959 4.350 0.063 0.000 0.287 103 T C -0.145 174.531 174.700 -0.040 0.000 1.050 103 T CA -1.170 60.835 62.100 -0.158 0.000 1.011 103 T CB 1.345 70.116 68.868 -0.162 0.000 1.195 103 T HN 0.916 nan 8.240 nan 0.000 0.540 104 R N 0.305 120.756 120.500 -0.082 0.000 2.594 104 R HA 0.445 4.823 4.340 0.063 0.000 0.272 104 R C -0.312 176.050 176.300 0.104 0.000 1.074 104 R CA -0.937 55.172 56.100 0.014 0.000 1.105 104 R CB 0.174 30.469 30.300 -0.009 0.000 1.008 104 R HN 0.474 nan 8.270 nan 0.000 0.472 105 K N 1.692 122.153 120.400 0.101 0.000 2.473 105 K HA -0.014 4.344 4.320 0.063 0.000 0.277 105 K C 0.786 177.447 176.600 0.100 0.000 1.052 105 K CA 1.703 58.047 56.287 0.094 0.000 1.114 105 K CB -0.236 32.308 32.500 0.074 0.000 0.869 105 K HN 0.891 nan 8.250 nan 0.000 0.481 106 G N 3.889 112.751 108.800 0.103 0.000 2.137 106 G HA2 -0.302 3.696 3.960 0.063 0.000 0.237 106 G HA3 -0.302 3.696 3.960 0.063 0.000 0.237 106 G C 0.426 175.393 174.900 0.112 0.000 1.002 106 G CA 0.195 45.346 45.100 0.085 0.000 0.702 106 G HN 0.632 nan 8.290 nan 0.000 0.515 107 F N 1.535 121.489 119.950 0.007 0.000 2.234 107 F HA 0.139 4.670 4.527 0.006 0.000 0.296 107 F C 2.396 178.198 175.800 0.002 0.000 1.089 107 F CA 1.966 59.966 58.000 0.000 0.000 1.343 107 F CB -0.073 38.921 39.000 -0.011 0.000 1.040 107 F HN 0.162 nan 8.300 nan 0.000 0.498 108 S N 0.753 116.482 115.700 0.048 0.000 2.419 108 S HA -0.176 4.331 4.470 0.063 0.000 0.235 108 S C 1.854 176.392 174.600 -0.102 0.000 1.019 108 S CA 1.557 59.739 58.200 -0.029 0.000 0.982 108 S CB -0.306 62.923 63.200 0.048 0.000 0.789 108 S HN 0.515 nan 8.310 nan 0.000 0.490 109 K N 0.698 121.047 120.400 -0.085 0.000 2.335 109 K HA 0.224 4.582 4.320 0.063 0.000 0.195 109 K C 1.670 178.206 176.600 -0.107 0.000 1.058 109 K CA 0.342 56.585 56.287 -0.074 0.000 0.988 109 K CB -0.093 32.387 32.500 -0.032 0.000 0.880 109 K HN 0.199 nan 8.250 nan 0.000 0.513 110 E N 1.567 121.681 120.200 -0.145 0.000 2.077 110 E HA -0.098 4.290 4.350 0.063 0.000 0.193 110 E C 0.120 176.572 176.600 -0.246 0.000 0.989 110 E CA 1.182 57.486 56.400 -0.161 0.000 0.800 110 E CB 0.339 29.961 29.700 -0.129 0.000 0.746 110 E HN 0.253 nan 8.360 nan 0.000 0.452 111 Q N -1.043 118.489 119.800 -0.447 0.000 3.021 111 Q HA 0.157 4.534 4.340 0.063 0.000 0.234 111 Q C -2.273 173.517 176.000 -0.351 0.000 0.930 111 Q CA -1.446 54.097 55.803 -0.433 0.000 0.714 111 Q CB 1.912 30.263 28.738 -0.645 0.000 1.325 111 Q HN 0.092 nan 8.270 nan 0.000 0.473 112 P HA -0.186 nan 4.420 nan 0.000 0.216 112 P C 0.996 178.273 177.300 -0.038 0.000 1.153 112 P CA 1.030 64.076 63.100 -0.090 0.000 0.844 112 P CB 0.299 31.968 31.700 -0.051 0.000 0.787 113 N N 0.027 118.723 118.700 -0.007 0.000 2.069 113 N HA -0.181 4.597 4.740 0.063 0.000 0.191 113 N C 1.603 177.165 175.510 0.087 0.000 1.031 113 N CA 1.707 54.794 53.050 0.061 0.000 0.852 113 N CB -0.295 38.254 38.487 0.103 0.000 1.018 113 N HN -0.017 nan 8.380 nan 0.000 0.423 114 A N 0.776 123.638 122.820 0.071 0.000 1.929 114 A HA 0.113 4.470 4.320 0.063 0.000 0.216 114 A C 2.376 180.013 177.584 0.088 0.000 1.176 114 A CA 1.555 53.601 52.037 0.015 0.000 0.628 114 A CB -0.764 18.225 19.000 -0.018 0.000 0.816 114 A HN 0.466 nan 8.150 nan 0.000 0.444 115 A N 0.109 122.999 122.820 0.117 0.000 1.933 115 A HA -0.148 4.210 4.320 0.063 0.000 0.218 115 A C 2.044 179.672 177.584 0.074 0.000 1.175 115 A CA 2.228 54.361 52.037 0.159 0.000 0.628 115 A CB -0.437 18.638 19.000 0.125 0.000 0.814 115 A HN 0.522 nan 8.150 nan 0.000 0.444 116 K N -0.270 120.160 120.400 0.049 0.000 2.020 116 K HA -0.182 4.176 4.320 0.063 0.000 0.212 116 K C 1.818 178.447 176.600 0.049 0.000 1.050 116 K CA 1.888 58.203 56.287 0.047 0.000 0.929 116 K CB -0.521 32.009 32.500 0.049 0.000 0.714 116 K HN 0.353 nan 8.250 nan 0.000 0.443 117 L N 0.689 121.937 121.223 0.043 0.000 1.994 117 L HA -0.087 4.291 4.340 0.063 0.000 0.208 117 L C 2.017 178.868 176.870 -0.030 0.000 1.071 117 L CA 1.615 56.473 54.840 0.030 0.000 0.745 117 L CB -0.413 41.652 42.059 0.011 0.000 0.892 117 L HN 0.301 nan 8.230 nan 0.000 0.431 118 L N -0.377 120.812 121.223 -0.055 0.000 2.079 118 L HA -0.211 4.167 4.340 0.063 0.000 0.210 118 L C 2.652 179.500 176.870 -0.037 0.000 1.081 118 L CA 1.576 56.361 54.840 -0.093 0.000 0.752 118 L CB -0.824 41.191 42.059 -0.074 0.000 0.896 118 L HN 0.580 nan 8.230 nan 0.000 0.433 119 S N -1.478 114.221 115.700 -0.001 0.000 2.489 119 S HA -0.149 4.359 4.470 0.063 0.000 0.228 119 S C 1.713 176.311 174.600 -0.003 0.000 0.995 119 S CA 0.467 58.668 58.200 0.002 0.000 0.934 119 S CB -0.056 63.157 63.200 0.021 0.000 0.771 119 S HN 0.486 nan 8.310 nan 0.000 0.522 120 Q N -0.228 119.578 119.800 0.010 0.000 2.356 120 Q HA 0.338 4.715 4.340 0.063 0.000 0.205 120 Q C -0.419 175.563 176.000 -0.031 0.000 0.901 120 Q CA -0.387 55.444 55.803 0.046 0.000 0.938 120 Q CB 0.160 28.973 28.738 0.124 0.000 1.081 120 Q HN 0.641 nan 8.270 nan 0.000 0.517 121 F N 2.527 122.221 119.950 -0.427 0.000 2.533 121 F HA 0.138 4.704 4.527 0.065 0.000 0.378 121 F C -0.339 175.138 175.800 -0.538 0.000 1.070 121 F CA 0.329 57.762 58.000 -0.944 0.000 1.172 121 F CB 0.125 38.559 39.000 -0.942 0.000 1.085 121 F HN -0.308 nan 8.300 nan 0.000 0.552 122 K N 6.464 126.387 120.400 -0.795 0.000 2.508 122 K HA 0.471 4.828 4.320 0.063 0.000 0.260 122 K C -1.590 175.002 176.600 -0.013 0.000 0.949 122 K CA -0.734 55.314 56.287 -0.398 0.000 0.834 122 K CB 2.823 35.317 32.500 -0.011 0.000 1.365 122 K HN 0.690 nan 8.250 nan 0.000 0.437 123 W N -0.758 120.417 121.300 -0.208 0.000 2.926 123 W HA 0.335 5.036 4.660 0.067 0.000 0.361 123 W C -1.079 175.421 176.519 -0.032 0.000 1.195 123 W CA -0.770 56.584 57.345 0.017 0.000 1.177 123 W CB -0.814 28.745 29.460 0.166 0.000 1.453 123 W HN 0.587 nan 8.180 nan 0.000 0.571 124 T N -1.571 113.024 114.554 0.067 0.000 2.923 124 T HA 0.311 4.699 4.350 0.063 0.000 0.281 124 T C 0.728 175.249 174.700 -0.299 0.000 0.995 124 T CA -0.257 61.788 62.100 -0.092 0.000 0.985 124 T CB 1.953 70.808 68.868 -0.021 0.000 1.114 124 T HN 0.554 nan 8.240 nan 0.000 0.548 125 Q N 0.336 120.013 119.800 -0.205 0.000 2.119 125 Q HA -0.120 4.257 4.340 0.063 0.000 0.201 125 Q C 1.926 177.808 176.000 -0.196 0.000 0.972 125 Q CA 1.862 57.540 55.803 -0.208 0.000 0.847 125 Q CB -0.091 28.576 28.738 -0.119 0.000 0.903 125 Q HN 0.831 nan 8.270 nan 0.000 0.433 126 D N -0.361 119.964 120.400 -0.126 0.000 2.289 126 D HA -0.125 4.553 4.640 0.063 0.000 0.207 126 D C 1.126 177.382 176.300 -0.072 0.000 0.966 126 D CA 0.528 54.489 54.000 -0.064 0.000 0.868 126 D CB -0.074 40.720 40.800 -0.010 0.000 0.943 126 D HN 0.273 nan 8.370 nan 0.000 0.514 127 E N 0.386 120.505 120.200 -0.135 0.000 2.106 127 E HA -0.096 4.291 4.350 0.063 0.000 0.192 127 E C 2.210 178.561 176.600 -0.414 0.000 0.984 127 E CA 0.548 56.893 56.400 -0.093 0.000 0.806 127 E CB -0.096 29.619 29.700 0.025 0.000 0.750 127 E HN 0.226 nan 8.360 nan 0.000 0.458 128 M N 0.098 119.130 119.600 -0.946 0.000 2.132 128 M HA -0.085 4.433 4.480 0.063 0.000 0.263 128 M C 2.142 178.259 176.300 -0.304 0.000 1.065 128 M CA 1.881 56.565 55.300 -1.026 0.000 1.122 128 M CB -0.140 31.904 32.600 -0.927 0.000 1.365 128 M HN 0.156 nan 8.290 nan 0.000 0.411 129 G N -0.128 108.576 108.800 -0.161 0.000 2.432 129 G HA2 -0.262 3.736 3.960 0.063 0.000 0.219 129 G HA3 -0.262 3.736 3.960 0.063 0.000 0.219 129 G C 1.239 176.168 174.900 0.048 0.000 1.135 129 G CA 0.986 46.086 45.100 0.000 0.000 0.767 129 G HN 0.669 nan 8.290 nan 0.000 0.550 130 E N -0.070 120.168 120.200 0.064 0.000 2.136 130 E HA -0.195 4.193 4.350 0.063 0.000 0.202 130 E C 2.307 179.009 176.600 0.170 0.000 1.019 130 E CA 1.242 57.739 56.400 0.162 0.000 0.819 130 E CB -0.156 29.727 29.700 0.305 0.000 0.739 130 E HN 0.581 nan 8.360 nan 0.000 0.458 131 I N -0.318 120.332 120.570 0.134 0.000 2.385 131 I HA -0.197 4.010 4.170 0.063 0.000 0.244 131 I C 2.583 178.758 176.117 0.097 0.000 1.089 131 I CA 0.475 61.853 61.300 0.130 0.000 1.410 131 I CB -0.227 37.849 38.000 0.126 0.000 1.117 131 I HN 0.156 nan 8.210 nan 0.000 0.429 132 M N 0.549 120.209 119.600 0.100 0.000 2.144 132 M HA -0.257 4.261 4.480 0.063 0.000 0.260 132 M C 2.341 178.678 176.300 0.062 0.000 1.067 132 M CA 2.101 57.489 55.300 0.146 0.000 1.095 132 M CB -0.513 32.222 32.600 0.225 0.000 1.365 132 M HN 0.232 nan 8.290 nan 0.000 0.406 133 I N -0.325 120.266 120.570 0.036 0.000 2.233 133 I HA -0.251 3.957 4.170 0.063 0.000 0.243 133 I C 2.384 178.440 176.117 -0.102 0.000 1.093 133 I CA 1.241 62.501 61.300 -0.067 0.000 1.380 133 I CB -0.316 37.680 38.000 -0.006 0.000 1.067 133 I HN 0.160 nan 8.210 nan 0.000 0.413 134 K N 0.386 120.771 120.400 -0.024 0.000 2.103 134 K HA -0.125 4.232 4.320 0.063 0.000 0.207 134 K C 1.936 178.515 176.600 -0.034 0.000 1.048 134 K CA 1.080 57.357 56.287 -0.017 0.000 0.930 134 K CB -0.133 32.389 32.500 0.036 0.000 0.716 134 K HN 0.108 nan 8.250 nan 0.000 0.444 135 V N 0.431 120.330 119.914 -0.024 0.000 2.379 135 V HA -0.182 3.976 4.120 0.063 0.000 0.245 135 V C 2.111 178.157 176.094 -0.080 0.000 1.044 135 V CA 1.836 64.124 62.300 -0.020 0.000 1.036 135 V CB -0.331 31.510 31.823 0.031 0.000 0.664 135 V HN 0.330 nan 8.190 nan 0.000 0.453 136 E N 0.597 120.679 120.200 -0.196 0.000 2.204 136 E HA -0.194 4.194 4.350 0.063 0.000 0.195 136 E C 2.063 178.498 176.600 -0.276 0.000 0.990 136 E CA 1.039 57.231 56.400 -0.347 0.000 0.821 136 E CB -0.194 28.962 29.700 -0.907 0.000 0.750 136 E HN 0.612 nan 8.360 nan 0.000 0.477 137 E N -1.014 119.058 120.200 -0.215 0.000 2.472 137 E HA -0.060 4.327 4.350 0.063 0.000 0.200 137 E C 1.013 177.560 176.600 -0.089 0.000 1.046 137 E CA 0.646 56.960 56.400 -0.143 0.000 0.871 137 E CB 0.027 29.662 29.700 -0.108 0.000 0.806 137 E HN 0.456 nan 8.360 nan 0.000 0.533 138 G N 1.954 110.709 108.800 -0.075 0.000 2.176 138 G HA2 -0.277 3.721 3.960 0.063 0.000 0.232 138 G HA3 -0.277 3.721 3.960 0.063 0.000 0.232 138 G C 0.078 174.966 174.900 -0.020 0.000 0.986 138 G CA 0.108 45.184 45.100 -0.040 0.000 0.643 138 G HN 0.295 nan 8.290 nan 0.000 0.522 139 E N 1.252 121.441 120.200 -0.019 0.000 2.413 139 E HA 0.382 4.770 4.350 0.063 0.000 0.263 139 E C 0.537 177.141 176.600 0.007 0.000 1.015 139 E CA -0.070 56.329 56.400 -0.001 0.000 0.916 139 E CB 0.416 30.120 29.700 0.007 0.000 0.947 139 E HN 0.087 nan 8.360 nan 0.000 0.440 140 K N 4.982 125.390 120.400 0.013 0.000 2.379 140 K HA 0.053 4.411 4.320 0.063 0.000 0.284 140 K C -1.925 174.687 176.600 0.020 0.000 1.044 140 K CA -1.535 54.761 56.287 0.015 0.000 0.974 140 K CB 0.582 33.090 32.500 0.014 0.000 0.962 140 K HN 0.370 nan 8.250 nan 0.000 0.474 141 P HA -0.246 nan 4.420 nan 0.000 0.216 141 P C 1.033 178.340 177.300 0.012 0.000 1.154 141 P CA 1.632 64.740 63.100 0.014 0.000 0.865 141 P CB 0.241 31.935 31.700 -0.010 0.000 0.789 142 A N -0.661 122.161 122.820 0.003 0.000 1.930 142 A HA -0.204 4.154 4.320 0.063 0.000 0.217 142 A C 2.163 179.764 177.584 0.028 0.000 1.175 142 A CA 1.578 53.618 52.037 0.005 0.000 0.627 142 A CB -0.928 18.072 19.000 -0.001 0.000 0.815 142 A HN 0.134 nan 8.150 nan 0.000 0.443 143 K N -0.439 119.980 120.400 0.033 0.000 2.025 143 K HA -0.052 4.306 4.320 0.063 0.000 0.207 143 K C 1.886 178.527 176.600 0.069 0.000 1.049 143 K CA 1.407 57.721 56.287 0.044 0.000 0.933 143 K CB -0.285 32.236 32.500 0.035 0.000 0.714 143 K HN 0.327 nan 8.250 nan 0.000 0.438 144 V N 1.346 121.305 119.914 0.074 0.000 2.407 144 V HA -0.240 3.917 4.120 0.063 0.000 0.248 144 V C 2.349 178.540 176.094 0.163 0.000 1.055 144 V CA 1.936 64.305 62.300 0.114 0.000 1.049 144 V CB -0.742 31.142 31.823 0.102 0.000 0.662 144 V HN 0.327 nan 8.190 nan 0.000 0.455 145 A N 0.351 123.240 122.820 0.117 0.000 1.883 145 A HA -0.163 4.195 4.320 0.063 0.000 0.217 145 A C 2.470 180.156 177.584 0.170 0.000 1.186 145 A CA 2.341 54.452 52.037 0.123 0.000 0.624 145 A CB -0.916 18.109 19.000 0.042 0.000 0.822 145 A HN 0.575 nan 8.150 nan 0.000 0.444 146 A N -0.142 122.750 122.820 0.120 0.000 1.865 146 A HA -0.216 4.141 4.320 0.063 0.000 0.217 146 A C 1.899 179.565 177.584 0.137 0.000 1.191 146 A CA 1.767 53.871 52.037 0.112 0.000 0.623 146 A CB -0.722 18.321 19.000 0.073 0.000 0.826 146 A HN 0.649 nan 8.150 nan 0.000 0.444 147 E N -1.732 118.551 120.200 0.138 0.000 2.097 147 E HA -0.263 4.124 4.350 0.063 0.000 0.196 147 E C 1.888 178.599 176.600 0.185 0.000 1.000 147 E CA 1.676 58.156 56.400 0.133 0.000 0.804 147 E CB -0.363 29.410 29.700 0.122 0.000 0.740 147 E HN 0.808 nan 8.360 nan 0.000 0.454 148 Y N 1.254 121.642 120.300 0.146 0.000 2.145 148 Y HA -0.240 4.347 4.550 0.063 0.000 0.286 148 Y C 2.391 178.422 175.900 0.218 0.000 1.145 148 Y CA 1.641 59.880 58.100 0.231 0.000 1.148 148 Y CB -0.085 38.512 38.460 0.229 0.000 0.981 148 Y HN -0.006 nan 8.280 nan 0.000 0.507 149 V N -1.331 118.797 119.914 0.357 0.000 2.548 149 V HA -0.179 3.978 4.120 0.063 0.000 0.249 149 V C 1.279 177.429 176.094 0.092 0.000 1.055 149 V CA 2.108 64.543 62.300 0.226 0.000 1.065 149 V CB -0.704 31.242 31.823 0.204 0.000 0.681 149 V HN 0.436 nan 8.190 nan 0.000 0.462 150 N N 0.625 119.372 118.700 0.077 0.000 2.449 150 N HA 0.054 4.832 4.740 0.063 0.000 0.191 150 N C 1.328 176.829 175.510 -0.016 0.000 1.161 150 N CA 0.885 53.952 53.050 0.028 0.000 0.863 150 N CB 0.644 39.151 38.487 0.034 0.000 0.980 150 N HN 0.721 nan 8.380 nan 0.000 0.458 151 K N -0.002 120.372 120.400 -0.043 0.000 2.363 151 K HA 0.092 4.450 4.320 0.063 0.000 0.215 151 K C 0.360 176.805 176.600 -0.258 0.000 1.179 151 K CA -0.036 56.160 56.287 -0.151 0.000 0.856 151 K CB 0.248 32.646 32.500 -0.171 0.000 1.371 151 K HN 0.109 nan 8.250 nan 0.000 0.455 152 H N 2.636 121.523 119.070 -0.305 0.000 3.319 152 H HA 0.069 4.662 4.556 0.063 0.000 0.213 152 H C 0.528 175.727 175.328 -0.214 0.000 1.782 152 H CA 0.085 55.950 56.048 -0.304 0.000 1.339 152 H CB 0.448 29.915 29.762 -0.492 0.000 1.651 152 H HN 0.208 nan 8.280 nan 0.000 0.622 153 K N 0.514 120.860 120.400 -0.090 0.000 2.074 153 K HA -0.160 4.197 4.320 0.063 0.000 0.209 153 K C 0.935 177.482 176.600 -0.088 0.000 1.048 153 K CA 1.313 57.556 56.287 -0.072 0.000 0.926 153 K CB 0.177 32.640 32.500 -0.062 0.000 0.713 153 K HN 0.397 nan 8.250 nan 0.000 0.444 154 D N 0.407 120.752 120.400 -0.093 0.000 2.183 154 D HA -0.109 4.568 4.640 0.063 0.000 0.203 154 D C 1.959 178.167 176.300 -0.153 0.000 0.969 154 D CA 0.748 54.692 54.000 -0.092 0.000 0.842 154 D CB -0.008 40.752 40.800 -0.065 0.000 0.957 154 D HN 0.250 nan 8.370 nan 0.000 0.484 155 Q N -0.194 119.473 119.800 -0.222 0.000 2.119 155 Q HA -0.112 4.265 4.340 0.063 0.000 0.201 155 Q C 1.807 177.310 176.000 -0.828 0.000 0.972 155 Q CA 0.876 56.403 55.803 -0.460 0.000 0.847 155 Q CB 0.029 28.506 28.738 -0.435 0.000 0.903 155 Q HN 0.159 nan 8.270 nan 0.000 0.433 156 I N 0.729 120.955 120.570 -0.574 0.000 2.252 156 I HA -0.228 3.980 4.170 0.063 0.000 0.245 156 I C 2.266 178.312 176.117 -0.118 0.000 1.102 156 I CA 1.320 62.406 61.300 -0.357 0.000 1.385 156 I CB -0.716 37.220 38.000 -0.108 0.000 1.064 156 I HN 0.244 nan 8.210 nan 0.000 0.414 157 A N 0.076 122.836 122.820 -0.101 0.000 1.892 157 A HA -0.288 4.070 4.320 0.063 0.000 0.218 157 A C 2.221 179.809 177.584 0.008 0.000 1.188 157 A CA 2.066 54.087 52.037 -0.026 0.000 0.631 157 A CB -0.781 18.201 19.000 -0.031 0.000 0.822 157 A HN 0.511 nan 8.150 nan 0.000 0.447 158 E N -1.101 119.076 120.200 -0.039 0.000 2.048 158 E HA -0.268 4.119 4.350 0.063 0.000 0.202 158 E C 1.897 178.624 176.600 0.212 0.000 1.021 158 E CA 1.629 58.059 56.400 0.051 0.000 0.825 158 E CB -0.349 29.358 29.700 0.012 0.000 0.756 158 E HN 0.870 nan 8.360 nan 0.000 0.454 159 W N 0.598 121.937 121.300 0.065 0.000 2.358 159 W HA -0.099 4.601 4.660 0.066 0.000 0.303 159 W C 2.452 179.002 176.519 0.052 0.000 1.208 159 W CA 1.722 59.108 57.345 0.068 0.000 1.274 159 W CB -1.404 28.110 29.460 0.090 0.000 1.138 159 W HN 0.166 nan 8.180 nan 0.000 0.515 160 T N -1.492 113.220 114.554 0.264 0.000 3.188 160 T HA 0.131 4.518 4.350 0.063 0.000 0.250 160 T C 0.544 175.315 174.700 0.117 0.000 1.077 160 T CA -0.316 61.885 62.100 0.169 0.000 0.967 160 T CB -0.093 68.858 68.868 0.139 0.000 1.006 160 T HN -0.169 nan 8.240 nan 0.000 0.552 161 K N 2.064 122.533 120.400 0.115 0.000 2.472 161 K HA 0.361 4.719 4.320 0.063 0.000 0.280 161 K C 1.355 177.997 176.600 0.072 0.000 1.028 161 K CA 1.001 57.336 56.287 0.081 0.000 1.045 161 K CB -0.687 31.861 32.500 0.079 0.000 0.902 161 K HN 0.340 nan 8.250 nan 0.000 0.478 162 G N 2.578 111.411 108.800 0.055 0.000 2.283 162 G HA2 -0.220 3.778 3.960 0.063 0.000 0.280 162 G HA3 -0.220 3.778 3.960 0.063 0.000 0.280 162 G C -0.365 174.567 174.900 0.053 0.000 1.029 162 G CA 0.348 45.476 45.100 0.047 0.000 0.840 162 G HN 0.494 nan 8.290 nan 0.000 0.505 163 V N 1.429 121.383 119.914 0.066 0.000 2.357 163 V HA 0.386 4.544 4.120 0.063 0.000 0.284 163 V C 0.466 176.602 176.094 0.071 0.000 1.018 163 V CA -1.127 61.220 62.300 0.078 0.000 0.841 163 V CB 1.616 33.501 31.823 0.103 0.000 0.991 163 V HN 0.375 nan 8.190 nan 0.000 0.437 164 Q N 3.101 122.937 119.800 0.059 0.000 2.471 164 Q HA 0.376 4.754 4.340 0.063 0.000 0.223 164 Q C -0.157 175.865 176.000 0.038 0.000 1.045 164 Q CA -0.110 55.715 55.803 0.037 0.000 0.956 164 Q CB 1.079 29.827 28.738 0.017 0.000 1.249 164 Q HN 0.571 nan 8.270 nan 0.000 0.549 165 K N 0.389 120.790 120.400 0.002 0.000 2.098 165 K HA 0.486 4.844 4.320 0.063 0.000 0.261 165 K C -0.179 176.357 176.600 -0.107 0.000 0.987 165 K CA -0.563 55.703 56.287 -0.035 0.000 0.916 165 K CB 1.371 33.855 32.500 -0.025 0.000 1.039 165 K HN 0.467 nan 8.250 nan 0.000 0.455 166 V N -1.119 118.661 119.914 -0.224 0.000 3.046 166 V HA 0.484 4.642 4.120 0.063 0.000 0.316 166 V C -0.617 175.331 176.094 -0.243 0.000 1.104 166 V CA -1.058 61.057 62.300 -0.309 0.000 1.006 166 V CB 1.850 33.283 31.823 -0.650 0.000 1.058 166 V HN 0.516 nan 8.190 nan 0.000 0.440 167 K N 2.256 122.545 120.400 -0.185 0.000 2.363 167 K HA 0.451 4.809 4.320 0.063 0.000 0.240 167 K C 0.930 177.460 176.600 -0.117 0.000 1.169 167 K CA 0.310 56.523 56.287 -0.123 0.000 1.131 167 K CB 0.010 32.462 32.500 -0.079 0.000 1.771 167 K HN 1.625 nan 8.250 nan 0.000 0.380 168 G N 1.865 110.582 108.800 -0.137 0.000 2.160 168 G HA2 -0.272 3.726 3.960 0.063 0.000 0.251 168 G HA3 -0.272 3.726 3.960 0.063 0.000 0.251 168 G C -0.273 174.592 174.900 -0.059 0.000 1.008 168 G CA -0.140 44.913 45.100 -0.079 0.000 0.724 168 G HN 0.489 nan 8.290 nan 0.000 0.514 169 D N 0.523 120.846 120.400 -0.128 0.000 2.506 169 D HA 0.340 5.017 4.640 0.063 0.000 0.234 169 D C 0.973 177.362 176.300 0.148 0.000 1.143 169 D CA 0.701 54.690 54.000 -0.018 0.000 0.871 169 D CB 0.536 41.293 40.800 -0.072 0.000 1.190 169 D HN 0.397 nan 8.370 nan 0.000 0.459 170 K N 1.594 122.077 120.400 0.138 0.000 2.205 170 K HA 0.562 4.919 4.320 0.063 0.000 0.279 170 K C -0.353 176.354 176.600 0.179 0.000 1.027 170 K CA -0.520 55.850 56.287 0.139 0.000 0.932 170 K CB 1.329 33.877 32.500 0.080 0.000 1.032 170 K HN 0.410 nan 8.250 nan 0.000 0.466 171 I N 1.676 122.326 120.570 0.133 0.000 2.607 171 I HA 0.166 4.373 4.170 0.063 0.000 0.290 171 I C -1.559 174.559 176.117 0.001 0.000 1.129 171 I CA -0.522 60.823 61.300 0.075 0.000 1.042 171 I CB 1.800 39.805 38.000 0.008 0.000 1.242 171 I HN 0.630 nan 8.210 nan 0.000 0.421 172 N N 7.720 126.399 118.700 -0.034 0.000 2.511 172 N HA 0.490 5.267 4.740 0.063 0.000 0.249 172 N C -1.564 173.874 175.510 -0.121 0.000 0.971 172 N CA -0.615 52.398 53.050 -0.061 0.000 0.938 172 N CB 0.893 39.349 38.487 -0.052 0.000 1.131 172 N HN 0.513 nan 8.380 nan 0.000 0.505 173 L N 2.956 124.118 121.223 -0.102 0.000 2.257 173 L HA 0.526 4.904 4.340 0.063 0.000 0.290 173 L C 0.313 177.157 176.870 -0.044 0.000 1.044 173 L CA -0.766 54.002 54.840 -0.120 0.000 0.810 173 L CB 1.395 43.374 42.059 -0.134 0.000 1.193 173 L HN 0.493 nan 8.230 nan 0.000 0.425 174 A N 4.431 127.191 122.820 -0.101 0.000 2.328 174 A HA 0.601 4.958 4.320 0.063 0.000 0.284 174 A C -0.926 176.647 177.584 -0.019 0.000 1.160 174 A CA -0.245 51.732 52.037 -0.100 0.000 0.818 174 A CB 0.243 19.123 19.000 -0.200 0.000 1.087 174 A HN 0.677 nan 8.150 nan 0.000 0.504 175 Y N 0.268 120.487 120.300 -0.135 0.000 2.512 175 Y HA 0.690 5.276 4.550 0.059 0.000 0.348 175 Y C -0.865 174.977 175.900 -0.095 0.000 0.990 175 Y CA -1.500 56.542 58.100 -0.096 0.000 1.033 175 Y CB 1.050 39.473 38.460 -0.061 0.000 1.259 175 Y HN 0.344 nan 8.280 nan 0.000 0.461 176 V N 2.868 122.782 119.914 -0.000 0.000 2.509 176 V HA 0.514 4.671 4.120 0.063 0.000 0.284 176 V C 0.703 176.777 176.094 -0.033 0.000 1.047 176 V CA -0.243 61.987 62.300 -0.116 0.000 0.952 176 V CB 1.265 33.087 31.823 -0.001 0.000 0.988 176 V HN 1.033 nan 8.190 nan 0.000 0.469 177 A N 4.775 127.443 122.820 -0.252 0.000 2.604 177 A HA 0.189 4.547 4.320 0.063 0.000 0.248 177 A C -0.084 177.406 177.584 -0.157 0.000 1.466 177 A CA -0.399 51.584 52.037 -0.090 0.000 1.222 177 A CB -0.700 18.221 19.000 -0.131 0.000 0.945 177 A HN 0.792 nan 8.150 nan 0.000 0.600 178 W N -0.368 120.999 121.300 0.112 0.000 2.251 178 W HA 0.298 4.995 4.660 0.061 0.000 0.329 178 W C 0.522 177.159 176.519 0.197 0.000 1.234 178 W CA -0.910 56.507 57.345 0.121 0.000 1.228 178 W CB 0.578 30.030 29.460 -0.013 0.000 1.135 178 W HN 0.325 nan 8.180 nan 0.000 0.576 179 D N 0.481 121.177 120.400 0.493 0.000 2.182 179 D HA -0.198 4.479 4.640 0.063 0.000 0.201 179 D C 2.156 178.649 176.300 0.322 0.000 0.986 179 D CA 1.995 56.211 54.000 0.359 0.000 0.847 179 D CB -0.376 40.630 40.800 0.342 0.000 0.942 179 D HN 0.357 nan 8.370 nan 0.000 0.467 180 S N 0.732 116.664 115.700 0.388 0.000 2.356 180 S HA -0.157 4.351 4.470 0.063 0.000 0.223 180 S C 1.827 176.666 174.600 0.398 0.000 1.032 180 S CA 0.864 59.300 58.200 0.394 0.000 1.005 180 S CB -0.264 63.254 63.200 0.530 0.000 0.867 180 S HN 0.070 nan 8.310 nan 0.000 0.449 181 E N 1.151 121.595 120.200 0.407 0.000 2.371 181 E HA 0.272 4.659 4.350 0.063 0.000 0.194 181 E C 1.782 178.500 176.600 0.196 0.000 1.012 181 E CA 0.252 56.858 56.400 0.342 0.000 0.860 181 E CB -0.423 29.507 29.700 0.384 0.000 0.811 181 E HN 0.605 nan 8.360 nan 0.000 0.502 182 I N 0.286 120.963 120.570 0.179 0.000 2.394 182 I HA -0.231 3.976 4.170 0.063 0.000 0.251 182 I C 2.173 178.311 176.117 0.034 0.000 1.136 182 I CA 0.828 62.142 61.300 0.023 0.000 1.425 182 I CB -0.307 37.743 38.000 0.083 0.000 1.079 182 I HN 0.103 nan 8.210 nan 0.000 0.425 183 A N 1.356 124.273 122.820 0.163 0.000 1.835 183 A HA -0.232 4.126 4.320 0.063 0.000 0.215 183 A C 2.560 180.283 177.584 0.231 0.000 1.199 183 A CA 2.496 54.670 52.037 0.228 0.000 0.615 183 A CB -1.051 18.135 19.000 0.311 0.000 0.838 183 A HN 0.488 nan 8.150 nan 0.000 0.444 184 S N -0.634 115.259 115.700 0.321 0.000 2.356 184 S HA -0.167 4.341 4.470 0.063 0.000 0.223 184 S C 1.865 176.322 174.600 -0.238 0.000 1.032 184 S CA 2.001 60.264 58.200 0.106 0.000 1.005 184 S CB -1.435 61.966 63.200 0.336 0.000 0.867 184 S HN 0.532 nan 8.310 nan 0.000 0.449 185 T N 2.711 117.170 114.554 -0.158 0.000 2.788 185 T HA -0.046 4.341 4.350 0.063 0.000 0.268 185 T C 1.649 176.170 174.700 -0.298 0.000 1.044 185 T CA 1.754 63.694 62.100 -0.266 0.000 1.139 185 T CB -0.652 68.051 68.868 -0.275 0.000 0.867 185 T HN 0.488 nan 8.240 nan 0.000 0.454 186 N N 0.516 119.071 118.700 -0.242 0.000 2.171 186 N HA -0.008 4.769 4.740 0.063 0.000 0.184 186 N C 1.848 177.261 175.510 -0.162 0.000 1.021 186 N CA 0.491 53.428 53.050 -0.188 0.000 0.854 186 N CB -0.620 37.790 38.487 -0.127 0.000 0.994 186 N HN 0.141 nan 8.380 nan 0.000 0.426 187 V N 0.828 120.628 119.914 -0.190 0.000 2.295 187 V HA -0.156 4.002 4.120 0.063 0.000 0.246 187 V C 1.834 177.789 176.094 -0.231 0.000 1.049 187 V CA 1.348 63.541 62.300 -0.177 0.000 1.024 187 V CB -0.347 31.315 31.823 -0.269 0.000 0.648 187 V HN 0.210 nan 8.190 nan 0.000 0.447 188 I N 0.963 121.243 120.570 -0.484 0.000 2.252 188 I HA -0.094 4.114 4.170 0.063 0.000 0.245 188 I C 2.684 178.617 176.117 -0.307 0.000 1.102 188 I CA 1.718 62.693 61.300 -0.542 0.000 1.385 188 I CB -1.967 35.480 38.000 -0.922 0.000 1.064 188 I HN 0.428 nan 8.210 nan 0.000 0.414 189 G N 0.689 109.330 108.800 -0.265 0.000 2.476 189 G HA2 -0.298 3.700 3.960 0.063 0.000 0.218 189 G HA3 -0.298 3.700 3.960 0.063 0.000 0.218 189 G C 1.849 176.692 174.900 -0.094 0.000 1.164 189 G CA 0.628 45.624 45.100 -0.172 0.000 0.768 189 G HN 0.207 nan 8.290 nan 0.000 0.560 190 K N 0.244 120.602 120.400 -0.070 0.000 2.097 190 K HA 0.015 4.372 4.320 0.063 0.000 0.205 190 K C 2.735 179.349 176.600 0.024 0.000 1.050 190 K CA 0.832 57.116 56.287 -0.006 0.000 0.938 190 K CB -0.591 31.922 32.500 0.021 0.000 0.718 190 K HN 0.262 nan 8.250 nan 0.000 0.442 191 V N 1.747 121.672 119.914 0.018 0.000 2.343 191 V HA -0.251 3.906 4.120 0.063 0.000 0.247 191 V C 2.477 178.609 176.094 0.064 0.000 1.051 191 V CA 1.461 63.801 62.300 0.068 0.000 1.036 191 V CB -0.397 31.491 31.823 0.108 0.000 0.654 191 V HN 0.206 nan 8.190 nan 0.000 0.451 192 L N -0.440 120.786 121.223 0.006 0.000 2.046 192 L HA -0.186 4.192 4.340 0.063 0.000 0.208 192 L C 2.572 179.550 176.870 0.180 0.000 1.077 192 L CA 1.672 56.543 54.840 0.051 0.000 0.747 192 L CB -0.568 41.402 42.059 -0.148 0.000 0.896 192 L HN 0.360 nan 8.230 nan 0.000 0.432 193 E N -0.196 120.061 120.200 0.094 0.000 2.106 193 E HA -0.213 4.175 4.350 0.063 0.000 0.192 193 E C 1.576 178.227 176.600 0.085 0.000 0.984 193 E CA 1.118 57.572 56.400 0.091 0.000 0.806 193 E CB -0.018 29.711 29.700 0.049 0.000 0.750 193 E HN 0.443 nan 8.360 nan 0.000 0.458 194 D N 0.230 120.679 120.400 0.081 0.000 2.264 194 D HA -0.097 4.580 4.640 0.063 0.000 0.208 194 D C 1.407 177.754 176.300 0.080 0.000 0.966 194 D CA 0.524 54.567 54.000 0.071 0.000 0.864 194 D CB 0.128 40.970 40.800 0.071 0.000 0.933 194 D HN 0.067 nan 8.370 nan 0.000 0.499 195 L N -0.644 120.654 121.223 0.124 0.000 2.558 195 L HA 0.249 4.626 4.340 0.063 0.000 0.225 195 L C 1.410 178.312 176.870 0.052 0.000 1.128 195 L CA 0.633 55.554 54.840 0.135 0.000 0.868 195 L CB -0.237 41.984 42.059 0.270 0.000 1.006 195 L HN 0.174 nan 8.230 nan 0.000 0.454 196 G N -1.939 106.890 108.800 0.047 0.000 2.140 196 G HA2 -0.300 3.698 3.960 0.063 0.000 0.211 196 G HA3 -0.300 3.698 3.960 0.063 0.000 0.211 196 G C -0.068 174.772 174.900 -0.101 0.000 1.013 196 G CA -0.297 44.778 45.100 -0.042 0.000 0.705 196 G HN 0.234 nan 8.290 nan 0.000 0.508 197 Y N 0.277 120.581 120.300 0.006 0.000 2.320 197 Y HA 0.508 5.084 4.550 0.045 0.000 0.324 197 Y C 0.880 176.783 175.900 0.004 0.000 1.190 197 Y CA -0.505 57.599 58.100 0.007 0.000 1.215 197 Y CB 1.151 39.617 38.460 0.009 0.000 1.221 197 Y HN 0.181 nan 8.280 nan 0.000 0.486 198 E N 3.038 123.340 120.200 0.171 0.000 1.996 198 E HA 0.301 4.689 4.350 0.063 0.000 0.280 198 E C -1.508 175.155 176.600 0.105 0.000 1.092 198 E CA -0.319 56.143 56.400 0.103 0.000 0.862 198 E CB 0.404 30.143 29.700 0.065 0.000 1.066 198 E HN 0.399 nan 8.360 nan 0.000 0.396 199 V N 4.331 124.288 119.914 0.071 0.000 2.394 199 V HA 0.259 4.417 4.120 0.063 0.000 0.282 199 V C 0.248 176.349 176.094 0.012 0.000 1.031 199 V CA -0.604 61.714 62.300 0.029 0.000 0.881 199 V CB 1.610 33.432 31.823 -0.001 0.000 0.982 199 V HN 0.607 nan 8.190 nan 0.000 0.451 200 T N 6.500 121.056 114.554 0.003 0.000 2.823 200 T HA 0.662 5.050 4.350 0.063 0.000 0.279 200 T C -0.374 174.328 174.700 0.004 0.000 0.998 200 T CA -0.330 61.773 62.100 0.005 0.000 0.994 200 T CB 1.033 69.904 68.868 0.005 0.000 0.960 200 T HN 0.395 nan 8.240 nan 0.000 0.448 201 L N 3.180 124.426 121.223 0.038 0.000 2.280 201 L HA 0.453 4.831 4.340 0.063 0.000 0.287 201 L C 0.274 177.249 176.870 0.175 0.000 1.023 201 L CA -0.716 54.197 54.840 0.123 0.000 0.819 201 L CB 1.217 43.337 42.059 0.102 0.000 1.212 201 L HN 0.556 nan 8.230 nan 0.000 0.420 202 T N 2.669 117.276 114.554 0.089 0.000 2.743 202 T HA 0.211 4.599 4.350 0.063 0.000 0.292 202 T C -0.228 174.291 174.700 -0.302 0.000 0.972 202 T CA -0.335 61.729 62.100 -0.060 0.000 0.967 202 T CB 1.269 70.084 68.868 -0.088 0.000 0.926 202 T HN 0.491 nan 8.240 nan 0.000 0.459 203 Q N 3.091 122.609 119.800 -0.470 0.000 2.288 203 Q HA 0.576 4.953 4.340 0.063 0.000 0.254 203 Q C -0.697 175.019 176.000 -0.472 0.000 0.932 203 Q CA -0.476 54.812 55.803 -0.857 0.000 0.902 203 Q CB 0.628 28.958 28.738 -0.681 0.000 1.203 203 Q HN 0.642 nan 8.270 nan 0.000 0.415 204 V N -0.185 119.451 119.914 -0.463 0.000 3.242 204 V HA 0.452 4.610 4.120 0.063 0.000 0.298 204 V C -0.844 175.083 176.094 -0.278 0.000 1.352 204 V CA -1.255 60.866 62.300 -0.299 0.000 1.052 204 V CB 1.651 33.327 31.823 -0.245 0.000 1.101 204 V HN 0.825 nan 8.190 nan 0.000 0.446 205 E N 1.074 121.149 120.200 -0.209 0.000 2.392 205 E HA 0.560 4.948 4.350 0.063 0.000 0.256 205 E C 0.303 176.805 176.600 -0.163 0.000 1.145 205 E CA -0.093 56.202 56.400 -0.176 0.000 0.929 205 E CB 1.017 30.648 29.700 -0.116 0.000 0.998 205 E HN 1.124 nan 8.360 nan 0.000 0.442 206 A N 1.201 123.960 122.820 -0.102 0.000 2.524 206 A HA 0.418 4.776 4.320 0.063 0.000 0.250 206 A C 0.995 178.350 177.584 -0.382 0.000 1.078 206 A CA 0.769 52.702 52.037 -0.174 0.000 0.761 206 A CB -0.423 18.593 19.000 0.028 0.000 1.012 206 A HN 0.769 nan 8.150 nan 0.000 0.500 207 G N 3.071 111.524 108.800 -0.578 0.000 3.141 207 G HA2 -0.183 3.815 3.960 0.063 0.000 0.205 207 G HA3 -0.183 3.815 3.960 0.063 0.000 0.205 207 G C -1.069 173.752 174.900 -0.131 0.000 1.924 207 G CA 0.181 45.000 45.100 -0.469 0.000 1.573 207 G HN 0.534 nan 8.290 nan 0.000 0.591 208 P HA -0.111 nan 4.420 nan 0.000 0.217 208 P C 2.065 179.270 177.300 -0.158 0.000 1.151 208 P CA 2.150 65.189 63.100 -0.101 0.000 0.849 208 P CB -0.107 31.529 31.700 -0.106 0.000 0.787 209 M N -2.065 117.405 119.600 -0.217 0.000 2.086 209 M HA -0.155 4.362 4.480 0.063 0.000 0.261 209 M C 1.761 177.832 176.300 -0.382 0.000 1.067 209 M CA 2.002 57.115 55.300 -0.310 0.000 1.116 209 M CB -1.181 31.202 32.600 -0.362 0.000 1.348 209 M HN -0.040 nan 8.290 nan 0.000 0.407 210 W N 0.710 121.787 121.300 -0.372 0.000 2.358 210 W HA -0.152 4.548 4.660 0.068 0.000 0.303 210 W C 2.353 178.533 176.519 -0.566 0.000 1.208 210 W CA 2.007 59.123 57.345 -0.381 0.000 1.274 210 W CB -1.015 28.303 29.460 -0.236 0.000 1.138 210 W HN 0.244 nan 8.180 nan 0.000 0.515 211 T N 0.149 114.590 114.554 -0.189 0.000 2.652 211 T HA -0.240 4.147 4.350 0.063 0.000 0.267 211 T C 1.994 176.540 174.700 -0.256 0.000 1.039 211 T CA 1.924 63.868 62.100 -0.261 0.000 1.153 211 T CB -1.024 67.839 68.868 -0.007 0.000 0.863 211 T HN 0.189 nan 8.240 nan 0.000 0.428 212 A N 1.611 124.310 122.820 -0.202 0.000 1.917 212 A HA -0.109 4.249 4.320 0.063 0.000 0.219 212 A C 2.294 179.757 177.584 -0.202 0.000 1.182 212 A CA 1.366 53.295 52.037 -0.179 0.000 0.633 212 A CB -0.747 18.145 19.000 -0.180 0.000 0.819 212 A HN 0.416 nan 8.150 nan 0.000 0.448 213 I N -0.403 120.004 120.570 -0.271 0.000 2.202 213 I HA -0.196 4.011 4.170 0.063 0.000 0.242 213 I C 2.935 178.943 176.117 -0.181 0.000 1.091 213 I CA 1.510 62.659 61.300 -0.251 0.000 1.368 213 I CB -1.576 36.211 38.000 -0.356 0.000 1.058 213 I HN 0.368 nan 8.210 nan 0.000 0.410 214 A N 0.571 123.223 122.820 -0.280 0.000 2.015 214 A HA -0.143 4.215 4.320 0.063 0.000 0.219 214 A C 1.957 179.476 177.584 -0.108 0.000 1.163 214 A CA 1.962 53.863 52.037 -0.226 0.000 0.646 214 A CB -0.922 17.663 19.000 -0.693 0.000 0.806 214 A HN 0.550 nan 8.150 nan 0.000 0.448 215 T N -4.874 109.605 114.554 -0.124 0.000 3.214 215 T HA 0.446 4.833 4.350 0.063 0.000 0.264 215 T C 1.255 175.933 174.700 -0.037 0.000 1.012 215 T CA 0.876 62.947 62.100 -0.049 0.000 0.901 215 T CB 0.013 68.859 68.868 -0.037 0.000 1.070 215 T HN 1.543 nan 8.240 nan 0.000 0.561 216 G N 2.016 110.790 108.800 -0.043 0.000 2.196 216 G HA2 -0.385 3.612 3.960 0.063 0.000 0.268 216 G HA3 -0.385 3.612 3.960 0.063 0.000 0.268 216 G C 1.164 176.042 174.900 -0.036 0.000 0.975 216 G CA 0.922 46.008 45.100 -0.024 0.000 0.648 216 G HN 1.213 nan 8.290 nan 0.000 0.538 217 S N -0.829 114.836 115.700 -0.058 0.000 2.607 217 S HA 0.652 5.160 4.470 0.063 0.000 0.224 217 S C 0.916 175.470 174.600 -0.077 0.000 0.969 217 S CA 1.248 59.415 58.200 -0.056 0.000 0.927 217 S CB 0.273 63.439 63.200 -0.056 0.000 0.772 217 S HN 1.978 nan 8.310 nan 0.000 0.533 218 A N 0.335 123.092 122.820 -0.106 0.000 2.515 218 A HA 0.641 4.998 4.320 0.063 0.000 0.298 218 A C -0.100 177.380 177.584 -0.173 0.000 1.059 218 A CA -0.653 51.303 52.037 -0.136 0.000 0.698 218 A CB 1.029 19.926 19.000 -0.172 0.000 1.289 218 A HN 0.083 nan 8.150 nan 0.000 0.404 219 D N 0.696 120.966 120.400 -0.216 0.000 2.110 219 D HA 0.309 4.987 4.640 0.063 0.000 0.202 219 D C 0.904 176.820 176.300 -0.640 0.000 0.975 219 D CA 2.136 55.895 54.000 -0.401 0.000 0.839 219 D CB 0.156 40.731 40.800 -0.375 0.000 0.996 219 D HN 0.842 nan 8.370 nan 0.000 0.464 220 A N -0.720 121.798 122.820 -0.504 0.000 2.587 220 A HA 0.604 4.961 4.320 0.063 0.000 0.293 220 A C -1.094 176.298 177.584 -0.321 0.000 1.087 220 A CA -0.447 51.311 52.037 -0.464 0.000 0.692 220 A CB 2.237 20.914 19.000 -0.539 0.000 1.291 220 A HN -0.042 nan 8.150 nan 0.000 0.407 221 S N -0.363 115.164 115.700 -0.288 0.000 2.536 221 S HA 0.608 5.115 4.470 0.063 0.000 0.271 221 S C -0.952 173.553 174.600 -0.158 0.000 1.134 221 S CA -0.510 57.552 58.200 -0.230 0.000 0.897 221 S CB 0.948 63.958 63.200 -0.317 0.000 1.094 221 S HN 0.761 nan 8.310 nan 0.000 0.473 222 L N 3.386 124.565 121.223 -0.073 0.000 3.062 222 L HA 0.408 4.786 4.340 0.063 0.000 0.255 222 L C 0.702 177.669 176.870 0.162 0.000 1.274 222 L CA -0.137 54.720 54.840 0.029 0.000 1.047 222 L CB 0.612 42.663 42.059 -0.014 0.000 1.402 222 L HN 0.520 nan 8.230 nan 0.000 0.550 223 S N 0.113 115.892 115.700 0.132 0.000 2.603 223 S HA 0.305 4.813 4.470 0.063 0.000 0.232 223 S C 0.948 175.804 174.600 0.426 0.000 1.016 223 S CA -0.268 58.103 58.200 0.285 0.000 0.976 223 S CB 0.735 64.039 63.200 0.172 0.000 0.921 223 S HN 0.329 nan 8.310 nan 0.000 0.516 224 A N 1.603 124.601 122.820 0.297 0.000 2.438 224 A HA 0.377 4.735 4.320 0.063 0.000 0.280 224 A C -0.951 176.953 177.584 0.533 0.000 1.160 224 A CA -0.029 52.287 52.037 0.464 0.000 0.821 224 A CB -0.274 18.860 19.000 0.224 0.000 1.101 224 A HN 0.488 nan 8.150 nan 0.000 0.515 225 W N 3.406 124.807 121.300 0.167 0.000 2.283 225 W HA 0.572 5.268 4.660 0.060 0.000 0.317 225 W C -0.816 175.622 176.519 -0.135 0.000 1.042 225 W CA -0.369 56.916 57.345 -0.100 0.000 1.348 225 W CB 1.129 30.411 29.460 -0.298 0.000 1.216 225 W HN 0.328 nan 8.180 nan 0.000 0.404 226 L N 6.376 127.566 121.223 -0.056 0.000 2.371 226 L HA 0.527 4.905 4.340 0.063 0.000 0.262 226 L C -1.423 175.350 176.870 -0.161 0.000 1.006 226 L CA -2.785 51.973 54.840 -0.136 0.000 0.818 226 L CB 2.344 44.198 42.059 -0.342 0.000 1.354 226 L HN 0.101 nan 8.230 nan 0.000 0.415 227 P HA 0.082 nan 4.420 nan 0.000 0.252 227 P C 0.376 177.671 177.300 -0.007 0.000 1.218 227 P CA 0.589 63.672 63.100 -0.030 0.000 0.807 227 P CB 0.636 32.330 31.700 -0.010 0.000 1.072 228 N N -0.166 118.533 118.700 -0.002 0.000 2.207 228 N HA -0.037 4.741 4.740 0.063 0.000 0.182 228 N C 1.575 177.083 175.510 -0.003 0.000 1.020 228 N CA 1.500 54.553 53.050 0.004 0.000 0.858 228 N CB -0.837 37.666 38.487 0.027 0.000 0.991 228 N HN 0.108 nan 8.380 nan 0.000 0.427 229 T N 0.117 114.666 114.554 -0.007 0.000 2.812 229 T HA -0.053 4.335 4.350 0.063 0.000 0.264 229 T C 0.785 175.457 174.700 -0.047 0.000 1.042 229 T CA 1.126 63.171 62.100 -0.092 0.000 1.140 229 T CB -0.207 68.537 68.868 -0.206 0.000 0.870 229 T HN 0.450 nan 8.240 nan 0.000 0.445 230 H N 0.192 119.317 119.070 0.091 0.000 2.490 230 H HA 0.360 4.954 4.556 0.063 0.000 0.285 230 H C 1.610 176.851 175.328 -0.146 0.000 1.127 230 H CA -0.470 55.596 56.048 0.030 0.000 0.993 230 H CB 0.480 30.370 29.762 0.214 0.000 1.653 230 H HN 0.076 nan 8.280 nan 0.000 0.557 231 K N 1.363 121.744 120.400 -0.033 0.000 2.015 231 K HA -0.221 4.137 4.320 0.063 0.000 0.216 231 K C 2.180 178.683 176.600 -0.161 0.000 1.052 231 K CA 1.586 57.823 56.287 -0.082 0.000 0.937 231 K CB -0.080 32.371 32.500 -0.081 0.000 0.719 231 K HN 0.409 nan 8.250 nan 0.000 0.446 232 A N 0.255 122.923 122.820 -0.254 0.000 1.873 232 A HA -0.165 4.193 4.320 0.063 0.000 0.215 232 A C 2.024 179.375 177.584 -0.387 0.000 1.186 232 A CA 1.411 53.248 52.037 -0.334 0.000 0.616 232 A CB -0.864 17.877 19.000 -0.431 0.000 0.823 232 A HN 0.374 nan 8.150 nan 0.000 0.442 233 Y N 0.073 120.111 120.300 -0.437 0.000 2.165 233 Y HA -0.122 4.467 4.550 0.065 0.000 0.286 233 Y C 2.968 178.340 175.900 -0.879 0.000 1.155 233 Y CA 0.561 58.199 58.100 -0.771 0.000 1.164 233 Y CB -1.057 36.570 38.460 -1.389 0.000 0.978 233 Y HN 0.323 nan 8.280 nan 0.000 0.513 234 A N 0.065 122.464 122.820 -0.703 0.000 1.877 234 A HA -0.119 4.238 4.320 0.063 0.000 0.216 234 A C 2.519 180.113 177.584 0.016 0.000 1.186 234 A CA 1.989 53.848 52.037 -0.297 0.000 0.620 234 A CB -1.298 17.663 19.000 -0.064 0.000 0.822 234 A HN 0.398 nan 8.150 nan 0.000 0.443 235 A N -0.072 122.702 122.820 -0.076 0.000 1.865 235 A HA -0.237 4.121 4.320 0.063 0.000 0.217 235 A C 2.150 179.691 177.584 -0.073 0.000 1.191 235 A CA 2.210 54.216 52.037 -0.052 0.000 0.623 235 A CB -0.632 18.313 19.000 -0.092 0.000 0.826 235 A HN 0.551 nan 8.150 nan 0.000 0.444 236 K N -1.831 118.457 120.400 -0.186 0.000 2.127 236 K HA -0.198 4.160 4.320 0.063 0.000 0.208 236 K C -0.058 176.329 176.600 -0.356 0.000 1.047 236 K CA 1.681 57.766 56.287 -0.336 0.000 0.927 236 K CB -0.228 31.954 32.500 -0.530 0.000 0.716 236 K HN 0.572 nan 8.250 nan 0.000 0.450 237 Y N 0.592 120.968 120.300 0.127 0.000 2.685 237 Y HA 0.206 4.798 4.550 0.071 0.000 0.339 237 Y C 1.036 177.108 175.900 0.286 0.000 0.961 237 Y CA -0.669 57.576 58.100 0.241 0.000 1.330 237 Y CB 0.560 39.246 38.460 0.376 0.000 1.269 237 Y HN -0.071 nan 8.280 nan 0.000 0.566 238 K N 0.779 121.316 120.400 0.227 0.000 2.020 238 K HA -0.130 4.228 4.320 0.063 0.000 0.212 238 K C 1.601 178.204 176.600 0.005 0.000 1.050 238 K CA 1.686 58.042 56.287 0.114 0.000 0.929 238 K CB -0.422 32.108 32.500 0.050 0.000 0.714 238 K HN 0.617 nan 8.250 nan 0.000 0.443 239 G N 0.234 109.059 108.800 0.042 0.000 3.502 239 G HA2 0.091 4.088 3.960 0.063 0.000 0.267 239 G HA3 0.091 4.088 3.960 0.063 0.000 0.267 239 G C 0.582 175.497 174.900 0.026 0.000 1.090 239 G CA -0.305 44.792 45.100 -0.004 0.000 0.795 239 G HN 0.228 nan 8.290 nan 0.000 0.535 240 K N -0.140 120.319 120.400 0.098 0.000 2.447 240 K HA 0.249 4.606 4.320 0.063 0.000 0.205 240 K C -0.506 176.223 176.600 0.216 0.000 1.059 240 K CA -0.383 56.003 56.287 0.166 0.000 1.065 240 K CB 0.820 33.471 32.500 0.252 0.000 0.885 240 K HN 0.524 nan 8.250 nan 0.000 0.545 241 Y N -2.047 118.332 120.300 0.132 0.000 2.644 241 Y HA 0.569 5.153 4.550 0.056 0.000 0.338 241 Y C -1.517 174.443 175.900 0.100 0.000 1.119 241 Y CA -1.544 56.615 58.100 0.099 0.000 1.060 241 Y CB 1.122 39.661 38.460 0.131 0.000 1.294 241 Y HN -0.267 nan 8.280 nan 0.000 0.472 242 D N 1.268 121.836 120.400 0.279 0.000 2.278 242 D HA 0.179 4.857 4.640 0.063 0.000 0.245 242 D C -1.584 174.921 176.300 0.340 0.000 1.052 242 D CA -0.171 53.936 54.000 0.178 0.000 0.834 242 D CB 1.959 42.840 40.800 0.134 0.000 1.194 242 D HN 0.617 nan 8.370 nan 0.000 0.481 243 D N 2.251 122.813 120.400 0.271 0.000 2.454 243 D HA 0.180 4.858 4.640 0.063 0.000 0.225 243 D C 0.810 177.192 176.300 0.137 0.000 1.081 243 D CA -0.471 53.711 54.000 0.302 0.000 0.864 243 D CB 0.470 41.517 40.800 0.411 0.000 1.040 243 D HN 0.430 nan 8.370 nan 0.000 0.517 244 I N 0.930 121.555 120.570 0.091 0.000 4.018 244 I HA 0.560 4.767 4.170 0.063 0.000 0.337 244 I C 0.632 176.749 176.117 0.000 0.000 1.327 244 I CA -0.417 60.911 61.300 0.047 0.000 1.100 244 I CB 0.769 38.808 38.000 0.065 0.000 1.025 244 I HN 0.266 nan 8.210 nan 0.000 0.396 245 G N 0.038 108.813 108.800 -0.042 0.000 2.579 245 G HA2 0.448 4.445 3.960 0.063 0.000 0.292 245 G HA3 0.448 4.445 3.960 0.063 0.000 0.292 245 G C -1.403 173.367 174.900 -0.216 0.000 1.484 245 G CA -0.470 44.570 45.100 -0.100 0.000 0.813 245 G HN -0.113 nan 8.290 nan 0.000 0.515 246 T N 0.816 115.224 114.554 -0.244 0.000 2.758 246 T HA 0.475 4.862 4.350 0.063 0.000 0.285 246 T C 1.379 175.979 174.700 -0.168 0.000 0.981 246 T CA 0.224 62.163 62.100 -0.268 0.000 0.965 246 T CB 1.349 70.054 68.868 -0.273 0.000 0.927 246 T HN 0.879 nan 8.240 nan 0.000 0.448 247 S N 3.331 118.947 115.700 -0.139 0.000 2.503 247 S HA 0.361 4.868 4.470 0.063 0.000 0.217 247 S C 0.412 174.933 174.600 -0.132 0.000 0.999 247 S CA -0.318 57.716 58.200 -0.276 0.000 0.914 247 S CB 0.168 63.167 63.200 -0.334 0.000 0.782 247 S HN 0.680 nan 8.310 nan 0.000 0.520 248 M N 1.520 121.080 119.600 -0.067 0.000 2.426 248 M HA 0.335 4.852 4.480 0.063 0.000 0.289 248 M C -1.392 174.852 176.300 -0.094 0.000 1.168 248 M CA -0.180 55.083 55.300 -0.062 0.000 0.933 248 M CB 2.048 34.614 32.600 -0.057 0.000 1.750 248 M HN 0.294 nan 8.290 nan 0.000 0.494 249 T N -0.461 114.041 114.554 -0.086 0.000 2.905 249 T HA 0.784 5.172 4.350 0.063 0.000 0.283 249 T C 0.823 175.455 174.700 -0.114 0.000 1.031 249 T CA 0.367 62.414 62.100 -0.088 0.000 1.002 249 T CB 1.644 70.482 68.868 -0.050 0.000 1.200 249 T HN 1.511 nan 8.240 nan 0.000 0.560 250 G N -0.030 108.707 108.800 -0.106 0.000 2.187 250 G HA2 -0.205 3.792 3.960 0.063 0.000 0.261 250 G HA3 -0.205 3.792 3.960 0.063 0.000 0.261 250 G C 0.324 175.139 174.900 -0.143 0.000 1.000 250 G CA 0.368 45.402 45.100 -0.111 0.000 0.718 250 G HN 1.914 nan 8.290 nan 0.000 0.519 251 V N -1.378 118.423 119.914 -0.188 0.000 2.521 251 V HA 0.700 4.857 4.120 0.063 0.000 0.286 251 V C 0.310 176.320 176.094 -0.141 0.000 1.034 251 V CA -0.199 61.977 62.300 -0.207 0.000 1.045 251 V CB 0.912 32.457 31.823 -0.464 0.000 0.974 251 V HN 0.349 nan 8.190 nan 0.000 0.480 252 K N 7.189 127.522 120.400 -0.111 0.000 2.281 252 K HA 0.861 5.218 4.320 0.063 0.000 0.242 252 K C -0.448 176.107 176.600 -0.074 0.000 0.971 252 K CA -0.717 55.444 56.287 -0.209 0.000 0.834 252 K CB 2.037 34.243 32.500 -0.489 0.000 1.181 252 K HN 0.956 nan 8.250 nan 0.000 0.435 253 M N -1.010 118.483 119.600 -0.177 0.000 2.465 253 M HA 0.765 5.282 4.480 0.063 0.000 0.284 253 M C -0.686 175.347 176.300 -0.446 0.000 1.212 253 M CA -0.657 54.623 55.300 -0.034 0.000 0.910 253 M CB 2.207 34.888 32.600 0.135 0.000 1.725 253 M HN 0.755 nan 8.290 nan 0.000 0.477 254 G N 1.554 110.128 108.800 -0.377 0.000 2.452 254 G HA2 0.340 4.338 3.960 0.063 0.000 0.224 254 G HA3 0.340 4.338 3.960 0.063 0.000 0.224 254 G C -2.038 172.691 174.900 -0.284 0.000 1.208 254 G CA -1.137 43.341 45.100 -1.036 0.000 0.946 254 G HN 0.792 nan 8.290 nan 0.000 0.481 255 L N 0.957 122.080 121.223 -0.165 0.000 2.290 255 L HA 0.620 4.997 4.340 0.063 0.000 0.284 255 L C -0.264 176.570 176.870 -0.060 0.000 1.078 255 L CA -0.739 54.068 54.840 -0.055 0.000 0.815 255 L CB 1.274 43.301 42.059 -0.054 0.000 1.162 255 L HN 0.233 nan 8.230 nan 0.000 0.435 256 V N 4.304 124.135 119.914 -0.139 0.000 2.540 256 V HA 0.518 4.675 4.120 0.063 0.000 0.302 256 V C -0.037 175.917 176.094 -0.234 0.000 1.035 256 V CA -0.628 61.518 62.300 -0.257 0.000 0.873 256 V CB 2.337 33.918 31.823 -0.404 0.000 0.992 256 V HN 0.555 nan 8.190 nan 0.000 0.428 257 V N 3.396 123.171 119.914 -0.231 0.000 3.046 257 V HA 0.801 4.959 4.120 0.063 0.000 0.316 257 V C -2.827 173.083 176.094 -0.306 0.000 1.104 257 V CA -2.939 59.217 62.300 -0.239 0.000 1.006 257 V CB 1.992 33.705 31.823 -0.183 0.000 1.058 257 V HN 0.658 nan 8.190 nan 0.000 0.440 258 P HA 0.316 nan 4.420 nan 0.000 0.274 258 P C 0.167 177.192 177.300 -0.457 0.000 1.237 258 P CA -0.161 62.671 63.100 -0.446 0.000 0.793 258 P CB 0.541 31.712 31.700 -0.881 0.000 0.977 259 Q N 0.422 120.078 119.800 -0.241 0.000 2.291 259 Q HA -0.183 4.195 4.340 0.063 0.000 0.206 259 Q C 1.555 177.491 176.000 -0.107 0.000 0.976 259 Q CA 1.395 57.126 55.803 -0.120 0.000 0.875 259 Q CB -0.547 28.194 28.738 0.005 0.000 0.927 259 Q HN 0.629 nan 8.270 nan 0.000 0.450 260 Y N -1.977 118.277 120.300 -0.077 0.000 2.421 260 Y HA 0.012 4.600 4.550 0.063 0.000 0.292 260 Y C 0.970 176.833 175.900 -0.061 0.000 1.136 260 Y CA 0.191 58.239 58.100 -0.087 0.000 1.255 260 Y CB -0.468 37.903 38.460 -0.147 0.000 0.991 260 Y HN -0.066 nan 8.280 nan 0.000 0.552 261 M N 1.962 121.462 119.600 -0.167 0.000 3.593 261 M HA 0.049 4.567 4.480 0.063 0.000 0.204 261 M C 0.780 177.057 176.300 -0.039 0.000 1.569 261 M CA 0.350 55.606 55.300 -0.073 0.000 1.694 261 M CB 0.071 32.579 32.600 -0.153 0.000 1.149 261 M HN 0.172 nan 8.290 nan 0.000 0.552 262 K N 0.902 121.304 120.400 0.005 0.000 2.103 262 K HA -0.148 4.210 4.320 0.063 0.000 0.207 262 K C 0.999 177.603 176.600 0.006 0.000 1.048 262 K CA 1.637 57.928 56.287 0.008 0.000 0.930 262 K CB -0.051 32.462 32.500 0.022 0.000 0.716 262 K HN 0.578 nan 8.250 nan 0.000 0.444 263 N N -0.405 118.302 118.700 0.011 0.000 2.461 263 N HA 0.009 4.787 4.740 0.063 0.000 0.188 263 N C -0.989 174.529 175.510 0.012 0.000 1.134 263 N CA -0.091 52.968 53.050 0.015 0.000 0.878 263 N CB 0.653 39.152 38.487 0.021 0.000 0.972 263 N HN -0.134 nan 8.380 nan 0.000 0.456 264 V N 1.365 121.280 119.914 0.001 0.000 2.334 264 V HA 0.268 4.425 4.120 0.063 0.000 0.281 264 V C 0.005 176.089 176.094 -0.016 0.000 1.016 264 V CA -0.557 61.741 62.300 -0.004 0.000 0.832 264 V CB 1.364 33.184 31.823 -0.005 0.000 0.999 264 V HN 0.227 nan 8.190 nan 0.000 0.439 265 N N 1.706 120.400 118.700 -0.010 0.000 2.380 265 N HA 0.099 4.877 4.740 0.063 0.000 0.227 265 N C 0.543 176.049 175.510 -0.008 0.000 1.139 265 N CA 0.123 53.170 53.050 -0.005 0.000 0.843 265 N CB 1.335 39.826 38.487 0.006 0.000 1.327 265 N HN 0.547 nan 8.380 nan 0.000 0.470 266 S N -0.005 115.684 115.700 -0.018 0.000 2.621 266 S HA 0.509 5.017 4.470 0.063 0.000 0.302 266 S C 1.390 175.928 174.600 -0.104 0.000 1.093 266 S CA -0.618 57.562 58.200 -0.035 0.000 1.017 266 S CB 1.018 64.217 63.200 -0.001 0.000 1.077 266 S HN 0.031 nan 8.310 nan 0.000 0.517 267 I N 2.116 122.566 120.570 -0.201 0.000 2.454 267 I HA -0.106 4.102 4.170 0.063 0.000 0.254 267 I C 2.072 178.001 176.117 -0.313 0.000 1.156 267 I CA 0.877 61.934 61.300 -0.406 0.000 1.433 267 I CB -0.222 37.266 38.000 -0.854 0.000 1.082 267 I HN 0.666 nan 8.210 nan 0.000 0.432 268 E N 0.921 121.054 120.200 -0.112 0.000 2.209 268 E HA -0.232 4.156 4.350 0.063 0.000 0.196 268 E C 1.378 177.982 176.600 0.006 0.000 0.993 268 E CA 1.161 57.585 56.400 0.039 0.000 0.819 268 E CB -0.291 29.467 29.700 0.095 0.000 0.745 268 E HN 0.524 nan 8.360 nan 0.000 0.477 269 D N 0.387 120.774 120.400 -0.021 0.000 2.310 269 D HA -0.066 4.611 4.640 0.063 0.000 0.212 269 D C 1.915 178.230 176.300 0.024 0.000 0.965 269 D CA 0.384 54.388 54.000 0.006 0.000 0.879 269 D CB -0.066 40.737 40.800 0.004 0.000 0.921 269 D HN 0.224 nan 8.370 nan 0.000 0.510 270 L N 0.078 121.274 121.223 -0.045 0.000 2.313 270 L HA -0.001 4.376 4.340 0.063 0.000 0.214 270 L C 2.066 178.996 176.870 0.099 0.000 1.119 270 L CA 0.651 55.477 54.840 -0.024 0.000 0.809 270 L CB -0.219 41.542 42.059 -0.496 0.000 0.933 270 L HN -0.069 nan 8.230 nan 0.000 0.449 271 K N 0.702 121.130 120.400 0.047 0.000 2.211 271 K HA -0.060 4.298 4.320 0.063 0.000 0.203 271 K C 0.783 177.455 176.600 0.120 0.000 1.050 271 K CA 0.686 57.030 56.287 0.095 0.000 0.945 271 K CB 0.044 32.588 32.500 0.073 0.000 0.732 271 K HN 0.346 nan 8.250 nan 0.000 0.451 272 K N 0.000 120.464 120.400 0.107 0.000 2.780 272 K HA 0.000 4.358 4.320 0.063 0.000 0.191 272 K CA 0.000 56.342 56.287 0.092 0.000 0.838 272 K CB 0.000 32.544 32.500 0.073 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543