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 1wrj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVYGLYKSP FGPITVAKNE KGFVMLDFCD CAERSSLDND YFTDFFYKLD DATA SEQUENCE LYFEGKKVDL TEPVDFKPFN EFRIRVFKEV MRIKWGEVRT YKQVADAVKT DATA SEQUENCE SPRAVGTALS KNNVLLIIPC HRVIGEKSLG GYSRGVELKR KLLELEGIDV 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 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.121 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 I N 1.945 122.428 120.570 -0.145 0.000 2.512 2 I HA 0.843 5.014 4.170 0.001 0.000 0.287 2 I C -2.071 173.956 176.117 -0.150 0.000 1.069 2 I CA -0.611 60.593 61.300 -0.161 0.000 1.056 2 I CB 2.061 40.010 38.000 -0.084 0.000 1.229 2 I HN 0.779 nan 8.210 nan 0.000 0.429 3 V N 8.167 127.947 119.914 -0.223 0.000 2.823 3 V HA 0.614 4.735 4.120 0.001 0.000 0.312 3 V C -1.525 174.585 176.094 0.027 0.000 1.072 3 V CA -0.334 61.906 62.300 -0.100 0.000 0.937 3 V CB 2.045 33.640 31.823 -0.380 0.000 1.013 3 V HN 0.675 nan 8.190 nan 0.000 0.430 4 Y N 2.874 123.267 120.300 0.155 0.000 2.587 4 Y HA 0.878 5.428 4.550 0.001 0.000 0.337 4 Y C 0.686 176.661 175.900 0.124 0.000 1.065 4 Y CA 0.059 58.218 58.100 0.099 0.000 1.126 4 Y CB 2.553 41.040 38.460 0.045 0.000 1.279 4 Y HN 0.833 nan 8.280 nan 0.000 0.489 5 G N 0.875 109.680 108.800 0.008 0.000 2.660 5 G HA2 0.592 4.553 3.960 0.001 0.000 0.294 5 G HA3 0.592 4.553 3.960 0.001 0.000 0.294 5 G C -2.614 172.408 174.900 0.203 0.000 1.369 5 G CA -0.679 44.443 45.100 0.036 0.000 0.912 5 G HN 0.442 nan 8.290 nan 0.000 0.479 6 L N 0.781 122.195 121.223 0.318 0.000 2.409 6 L HA 0.775 5.116 4.340 0.001 0.000 0.272 6 L C -1.780 175.115 176.870 0.042 0.000 0.980 6 L CA -1.007 53.930 54.840 0.162 0.000 0.826 6 L CB 1.857 43.977 42.059 0.103 0.000 1.268 6 L HN 0.607 nan 8.230 nan 0.000 0.407 7 Y N 3.775 123.909 120.300 -0.277 0.000 2.409 7 Y HA 0.548 5.099 4.550 0.001 0.000 0.343 7 Y C -0.785 174.942 175.900 -0.289 0.000 0.973 7 Y CA -0.768 57.006 58.100 -0.543 0.000 1.064 7 Y CB 1.691 39.630 38.460 -0.868 0.000 1.207 7 Y HN 0.534 nan 8.280 nan 0.000 0.452 8 K N 4.876 124.767 120.400 -0.848 0.000 2.268 8 K HA 0.355 4.676 4.320 0.001 0.000 0.276 8 K C -0.517 175.636 176.600 -0.745 0.000 1.080 8 K CA -0.462 55.479 56.287 -0.577 0.000 0.910 8 K CB 0.873 33.123 32.500 -0.417 0.000 1.163 8 K HN 0.722 nan 8.250 nan 0.000 0.465 9 S N 1.857 117.296 115.700 -0.436 0.000 2.718 9 S HA 0.420 4.891 4.470 0.001 0.000 0.300 9 S C -1.976 172.306 174.600 -0.530 0.000 1.117 9 S CA -1.456 56.394 58.200 -0.583 0.000 1.002 9 S CB 1.563 64.383 63.200 -0.633 0.000 1.092 9 S HN 0.187 nan 8.310 nan 0.000 0.542 10 P HA 0.066 nan 4.420 nan 0.000 0.222 10 P C 0.103 177.184 177.300 -0.364 0.000 1.147 10 P CA 0.946 63.705 63.100 -0.569 0.000 0.790 10 P CB -0.075 31.178 31.700 -0.746 0.000 0.780 11 F N -0.951 118.908 119.950 -0.151 0.000 2.645 11 F HA 0.483 5.012 4.527 0.004 0.000 0.300 11 F C 1.587 177.419 175.800 0.052 0.000 1.115 11 F CA -0.081 57.902 58.000 -0.027 0.000 1.355 11 F CB -0.563 38.436 39.000 -0.001 0.000 1.026 11 F HN -0.095 nan 8.300 nan 0.000 0.536 12 G N 0.666 109.544 108.800 0.130 0.000 2.498 12 G HA2 -0.077 3.884 3.960 0.001 0.000 0.651 12 G HA3 -0.077 3.884 3.960 0.001 0.000 0.651 12 G C -3.081 171.876 174.900 0.096 0.000 1.284 12 G CA -1.318 43.851 45.100 0.114 0.000 0.950 12 G HN -0.073 nan 8.290 nan 0.000 0.511 13 P HA 0.541 nan 4.420 nan 0.000 0.272 13 P C -0.386 176.957 177.300 0.071 0.000 1.223 13 P CA 0.027 63.147 63.100 0.033 0.000 0.784 13 P CB 0.936 32.649 31.700 0.023 0.000 0.923 14 I N 1.413 122.000 120.570 0.029 0.000 2.468 14 I HA 0.200 4.371 4.170 0.001 0.000 0.285 14 I C 0.052 176.189 176.117 0.032 0.000 1.039 14 I CA -0.388 60.896 61.300 -0.028 0.000 1.074 14 I CB 2.097 40.060 38.000 -0.061 0.000 1.228 14 I HN 0.139 nan 8.210 nan 0.000 0.436 15 T N 5.997 120.572 114.554 0.034 0.000 2.799 15 T HA 0.545 4.896 4.350 0.001 0.000 0.286 15 T C -0.065 174.678 174.700 0.072 0.000 0.973 15 T CA -0.507 61.645 62.100 0.087 0.000 1.035 15 T CB 1.526 70.467 68.868 0.122 0.000 0.932 15 T HN 0.398 nan 8.240 nan 0.000 0.469 16 V N -0.167 119.767 119.914 0.032 0.000 3.046 16 V HA 1.069 5.190 4.120 0.001 0.000 0.316 16 V C -0.559 175.405 176.094 -0.217 0.000 1.104 16 V CA -1.411 60.855 62.300 -0.057 0.000 1.006 16 V CB 1.522 33.295 31.823 -0.084 0.000 1.058 16 V HN 1.131 nan 8.190 nan 0.000 0.440 17 A N 2.492 125.188 122.820 -0.207 0.000 2.555 17 A HA 0.872 5.192 4.320 0.001 0.000 0.297 17 A C -0.833 176.570 177.584 -0.301 0.000 1.060 17 A CA -0.496 51.301 52.037 -0.401 0.000 0.710 17 A CB 1.774 20.254 19.000 -0.868 0.000 1.282 17 A HN 1.389 nan 8.150 nan 0.000 0.399 18 K N 0.389 120.601 120.400 -0.314 0.000 2.548 18 K HA 0.761 5.082 4.320 0.001 0.000 0.282 18 K C -0.848 175.539 176.600 -0.356 0.000 1.006 18 K CA -0.762 55.276 56.287 -0.415 0.000 0.892 18 K CB 1.511 33.555 32.500 -0.760 0.000 1.499 18 K HN 0.749 nan 8.250 nan 0.000 0.433 19 N N -1.078 117.436 118.700 -0.309 0.000 3.091 19 N HA 0.110 4.851 4.740 0.001 0.000 0.329 19 N C 0.402 175.770 175.510 -0.235 0.000 1.430 19 N CA -0.725 52.175 53.050 -0.251 0.000 0.755 19 N CB 0.283 38.660 38.487 -0.182 0.000 1.626 19 N HN 0.719 nan 8.380 nan 0.000 0.614 20 E N -0.245 119.849 120.200 -0.178 0.000 2.333 20 E HA -0.171 4.180 4.350 0.001 0.000 0.198 20 E C 0.461 176.992 176.600 -0.114 0.000 1.007 20 E CA 1.244 57.560 56.400 -0.140 0.000 0.845 20 E CB -0.182 29.458 29.700 -0.101 0.000 0.766 20 E HN 0.448 nan 8.360 nan 0.000 0.507 21 K N 0.685 121.018 120.400 -0.111 0.000 2.044 21 K HA 0.214 4.535 4.320 0.001 0.000 0.204 21 K C 1.078 177.624 176.600 -0.090 0.000 1.045 21 K CA 1.214 57.454 56.287 -0.078 0.000 0.951 21 K CB 0.186 32.649 32.500 -0.062 0.000 0.738 21 K HN 0.297 nan 8.250 nan 0.000 0.443 22 G N -1.588 107.128 108.800 -0.141 0.000 2.323 22 G HA2 0.209 4.170 3.960 0.001 0.000 0.291 22 G HA3 0.209 4.170 3.960 0.001 0.000 0.291 22 G C -1.429 173.349 174.900 -0.204 0.000 1.278 22 G CA -1.147 43.869 45.100 -0.140 0.000 0.860 22 G HN -0.040 nan 8.290 nan 0.000 0.504 23 F N 0.409 120.249 119.950 -0.184 0.000 2.563 23 F HA 0.361 4.889 4.527 0.001 0.000 0.363 23 F C 1.804 177.497 175.800 -0.178 0.000 1.123 23 F CA 1.157 59.048 58.000 -0.182 0.000 1.307 23 F CB 1.633 40.495 39.000 -0.230 0.000 1.115 23 F HN 0.445 nan 8.300 nan 0.000 0.592 24 V N 0.815 120.722 119.914 -0.010 0.000 3.451 24 V HA 0.427 4.547 4.120 0.001 0.000 0.288 24 V C -0.201 175.899 176.094 0.009 0.000 1.502 24 V CA -0.262 62.018 62.300 -0.034 0.000 1.026 24 V CB 0.292 32.046 31.823 -0.115 0.000 0.840 24 V HN 0.764 nan 8.190 nan 0.000 0.437 25 M N 1.005 120.623 119.600 0.029 0.000 2.490 25 M HA 0.624 5.105 4.480 0.001 0.000 0.286 25 M C -2.905 173.426 176.300 0.051 0.000 1.185 25 M CA -0.587 54.733 55.300 0.034 0.000 0.912 25 M CB 2.716 35.324 32.600 0.014 0.000 1.744 25 M HN 0.223 nan 8.290 nan 0.000 0.494 26 L N 4.050 125.284 121.223 0.019 0.000 2.737 26 L HA 0.537 4.878 4.340 0.001 0.000 0.261 26 L C -2.218 174.632 176.870 -0.034 0.000 0.949 26 L CA -0.179 54.655 54.840 -0.011 0.000 0.952 26 L CB 1.428 43.452 42.059 -0.058 0.000 1.337 26 L HN 0.805 nan 8.230 nan 0.000 0.430 27 D N 2.602 122.975 120.400 -0.045 0.000 2.570 27 D HA 0.390 5.031 4.640 0.001 0.000 0.244 27 D C -1.169 175.077 176.300 -0.090 0.000 1.178 27 D CA -0.217 53.773 54.000 -0.018 0.000 0.881 27 D CB 2.058 42.893 40.800 0.058 0.000 1.453 27 D HN 0.246 nan 8.370 nan 0.000 0.447 28 F N 2.049 122.056 119.950 0.095 0.000 2.541 28 F HA 0.297 4.824 4.527 0.001 0.000 0.351 28 F C 0.336 176.183 175.800 0.079 0.000 1.209 28 F CA -0.073 57.994 58.000 0.112 0.000 1.277 28 F CB -0.236 38.842 39.000 0.129 0.000 1.632 28 F HN 0.314 nan 8.300 nan 0.000 0.619 29 C N -1.275 118.117 119.300 0.153 0.000 3.249 29 C HA 0.437 4.898 4.460 0.001 0.000 0.350 29 C C -1.055 173.979 174.990 0.073 0.000 1.431 29 C CA -1.117 57.968 59.018 0.112 0.000 1.209 29 C CB 1.646 29.444 27.740 0.096 0.000 1.546 29 C HN 0.450 nan 8.230 nan 0.000 0.450 30 D N 0.683 121.115 120.400 0.053 0.000 2.485 30 D HA 0.413 5.053 4.640 0.001 0.000 0.256 30 D C 0.560 176.873 176.300 0.022 0.000 1.141 30 D CA -0.075 53.944 54.000 0.033 0.000 0.942 30 D CB 0.513 41.325 40.800 0.020 0.000 1.003 30 D HN 0.811 nan 8.370 nan 0.000 0.507 31 C N 1.501 120.819 119.300 0.030 0.000 3.115 31 C HA 0.771 5.232 4.460 0.001 0.000 0.277 31 C C 1.048 176.014 174.990 -0.041 0.000 1.460 31 C CA -0.955 58.072 59.018 0.015 0.000 1.789 31 C CB -1.068 26.706 27.740 0.057 0.000 2.674 31 C HN 0.514 nan 8.230 nan 0.000 0.582 32 A N 1.097 123.866 122.820 -0.084 0.000 2.322 32 A HA 0.534 4.855 4.320 0.001 0.000 0.269 32 A C -0.060 177.208 177.584 -0.526 0.000 1.094 32 A CA -0.026 51.807 52.037 -0.341 0.000 0.807 32 A CB 0.290 19.245 19.000 -0.073 0.000 1.047 32 A HN 0.629 nan 8.150 nan 0.000 0.487 33 E N 0.910 120.486 120.200 -1.040 0.000 2.130 33 E HA 0.171 4.522 4.350 0.001 0.000 0.284 33 E C 0.451 176.877 176.600 -0.290 0.000 1.018 33 E CA -0.368 55.696 56.400 -0.560 0.000 0.817 33 E CB 1.007 30.384 29.700 -0.538 0.000 1.078 33 E HN 0.605 nan 8.360 nan 0.000 0.396 34 R N 1.072 121.483 120.500 -0.148 0.000 2.200 34 R HA -0.129 4.212 4.340 0.001 0.000 0.234 34 R C 2.104 178.393 176.300 -0.018 0.000 1.127 34 R CA 1.455 57.522 56.100 -0.055 0.000 0.989 34 R CB -0.141 30.139 30.300 -0.035 0.000 0.869 34 R HN 0.404 nan 8.270 nan 0.000 0.459 35 S N -0.870 114.812 115.700 -0.030 0.000 2.607 35 S HA 0.058 4.529 4.470 0.001 0.000 0.224 35 S C 0.976 175.597 174.600 0.035 0.000 0.969 35 S CA 0.382 58.584 58.200 0.004 0.000 0.927 35 S CB 0.433 63.632 63.200 -0.003 0.000 0.772 35 S HN 0.046 nan 8.310 nan 0.000 0.533 36 S N 0.410 116.146 115.700 0.059 0.000 3.101 36 S HA 0.346 4.817 4.470 0.001 0.000 0.252 36 S C -0.602 174.123 174.600 0.209 0.000 0.920 36 S CA -0.626 57.656 58.200 0.136 0.000 1.158 36 S CB 0.360 63.690 63.200 0.216 0.000 1.125 36 S HN 0.459 nan 8.310 nan 0.000 0.608 37 L N 3.158 124.476 121.223 0.159 0.000 2.290 37 L HA 0.667 5.008 4.340 0.001 0.000 0.284 37 L C -0.831 176.178 176.870 0.231 0.000 1.078 37 L CA 0.748 55.715 54.840 0.211 0.000 0.815 37 L CB 0.669 42.806 42.059 0.130 0.000 1.162 37 L HN -0.022 nan 8.230 nan 0.000 0.435 38 D N 3.224 123.820 120.400 0.328 0.000 2.312 38 D HA 0.128 4.769 4.640 0.001 0.000 0.229 38 D C 0.013 176.590 176.300 0.462 0.000 1.337 38 D CA -0.269 53.944 54.000 0.354 0.000 0.964 38 D CB 0.606 41.653 40.800 0.411 0.000 1.456 38 D HN 0.509 nan 8.370 nan 0.000 0.547 39 N N 1.355 120.290 118.700 0.390 0.000 2.443 39 N HA -0.114 4.627 4.740 0.001 0.000 0.184 39 N C 0.868 176.540 175.510 0.269 0.000 1.037 39 N CA 0.625 53.941 53.050 0.443 0.000 0.896 39 N CB 0.245 39.020 38.487 0.480 0.000 0.959 39 N HN 0.503 nan 8.380 nan 0.000 0.442 40 D N -0.467 120.011 120.400 0.130 0.000 2.309 40 D HA -0.138 4.503 4.640 0.001 0.000 0.212 40 D C 0.955 177.091 176.300 -0.272 0.000 0.968 40 D CA 0.743 54.691 54.000 -0.086 0.000 0.882 40 D CB -0.109 40.574 40.800 -0.196 0.000 0.918 40 D HN 0.427 nan 8.370 nan 0.000 0.503 41 Y N -1.245 118.929 120.300 -0.210 0.000 2.490 41 Y HA 0.064 4.615 4.550 0.002 0.000 0.281 41 Y C 0.978 176.360 175.900 -0.864 0.000 1.174 41 Y CA 0.275 58.035 58.100 -0.567 0.000 1.295 41 Y CB 0.031 38.012 38.460 -0.799 0.000 1.062 41 Y HN -0.102 nan 8.280 nan 0.000 0.522 42 F N -2.397 117.453 119.950 -0.167 0.000 2.735 42 F HA 0.163 4.690 4.527 0.000 0.000 0.308 42 F C 1.633 177.206 175.800 -0.377 0.000 1.112 42 F CA -0.247 57.544 58.000 -0.350 0.000 1.235 42 F CB -0.381 38.149 39.000 -0.784 0.000 1.027 42 F HN -0.192 nan 8.300 nan 0.000 0.528 43 T N -0.433 114.091 114.554 -0.050 0.000 2.624 43 T HA -0.251 4.100 4.350 0.001 0.000 0.268 43 T C 1.353 176.154 174.700 0.169 0.000 1.041 43 T CA 2.290 64.433 62.100 0.072 0.000 1.159 43 T CB -0.232 68.658 68.868 0.037 0.000 0.863 43 T HN 0.161 nan 8.240 nan 0.000 0.434 44 D N 0.102 120.590 120.400 0.146 0.000 2.144 44 D HA -0.010 4.631 4.640 0.001 0.000 0.199 44 D C 1.597 178.085 176.300 0.313 0.000 0.984 44 D CA 0.535 54.663 54.000 0.213 0.000 0.834 44 D CB -0.365 40.529 40.800 0.156 0.000 0.955 44 D HN 0.304 nan 8.370 nan 0.000 0.465 45 F N 0.279 120.329 119.950 0.166 0.000 2.113 45 F HA -0.126 4.402 4.527 0.003 0.000 0.297 45 F C 1.816 177.776 175.800 0.267 0.000 1.103 45 F CA 0.989 59.101 58.000 0.186 0.000 1.248 45 F CB -0.267 38.891 39.000 0.265 0.000 0.999 45 F HN -0.129 nan 8.300 nan 0.000 0.475 46 F N -0.550 119.466 119.950 0.109 0.000 2.216 46 F HA -0.197 4.330 4.527 0.000 0.000 0.300 46 F C 2.343 178.131 175.800 -0.020 0.000 1.085 46 F CA 0.903 58.859 58.000 -0.073 0.000 1.326 46 F CB -1.845 37.312 39.000 0.261 0.000 1.027 46 F HN 0.152 nan 8.300 nan 0.000 0.497 47 Y N 1.415 121.820 120.300 0.174 0.000 2.145 47 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 47 Y C 2.224 178.125 175.900 0.001 0.000 1.145 47 Y CA 1.713 59.874 58.100 0.102 0.000 1.148 47 Y CB -0.542 37.970 38.460 0.087 0.000 0.981 47 Y HN -0.035 nan 8.280 nan 0.000 0.507 48 K N 0.044 120.308 120.400 -0.227 0.000 2.057 48 K HA -0.168 4.153 4.320 0.001 0.000 0.207 48 K C 2.129 178.496 176.600 -0.389 0.000 1.049 48 K CA 1.711 57.775 56.287 -0.373 0.000 0.931 48 K CB -0.414 31.935 32.500 -0.251 0.000 0.714 48 K HN 0.373 nan 8.250 nan 0.000 0.440 49 L N 1.229 122.163 121.223 -0.482 0.000 2.131 49 L HA -0.222 4.119 4.340 0.001 0.000 0.210 49 L C 1.848 178.699 176.870 -0.033 0.000 1.092 49 L CA 1.066 55.652 54.840 -0.425 0.000 0.759 49 L CB -0.518 41.041 42.059 -0.833 0.000 0.903 49 L HN 0.207 nan 8.230 nan 0.000 0.435 50 D N 0.204 120.612 120.400 0.014 0.000 2.117 50 D HA -0.152 4.489 4.640 0.001 0.000 0.197 50 D C 2.383 178.685 176.300 0.004 0.000 0.987 50 D CA 1.195 55.278 54.000 0.138 0.000 0.829 50 D CB -0.136 40.736 40.800 0.120 0.000 0.961 50 D HN 0.293 nan 8.370 nan 0.000 0.460 51 L N -0.292 120.821 121.223 -0.183 0.000 2.027 51 L HA -0.186 4.155 4.340 0.001 0.000 0.206 51 L C 2.526 179.333 176.870 -0.105 0.000 1.074 51 L CA 0.931 55.656 54.840 -0.192 0.000 0.745 51 L CB -0.655 41.205 42.059 -0.331 0.000 0.898 51 L HN 0.019 nan 8.230 nan 0.000 0.433 52 Y N 0.724 120.866 120.300 -0.263 0.000 2.114 52 Y HA -0.277 4.274 4.550 0.001 0.000 0.282 52 Y C 2.184 177.940 175.900 -0.240 0.000 1.165 52 Y CA 1.419 59.359 58.100 -0.268 0.000 1.148 52 Y CB -0.490 37.690 38.460 -0.468 0.000 0.972 52 Y HN -0.014 nan 8.280 nan 0.000 0.504 53 F N 0.540 120.443 119.950 -0.078 0.000 2.771 53 F HA -0.005 4.523 4.527 0.000 0.000 0.299 53 F C 1.793 177.500 175.800 -0.155 0.000 1.177 53 F CA 0.961 58.852 58.000 -0.181 0.000 1.450 53 F CB -0.354 38.592 39.000 -0.090 0.000 1.114 53 F HN 0.183 nan 8.300 nan 0.000 0.587 54 E N -0.797 119.408 120.200 0.008 0.000 2.476 54 E HA 0.215 4.566 4.350 0.001 0.000 0.196 54 E C 1.704 178.294 176.600 -0.017 0.000 1.029 54 E CA 0.392 56.790 56.400 -0.003 0.000 0.896 54 E CB 0.088 29.782 29.700 -0.010 0.000 1.012 54 E HN 0.343 nan 8.360 nan 0.000 0.475 55 G N 2.245 111.026 108.800 -0.033 0.000 2.159 55 G HA2 -0.313 3.648 3.960 0.001 0.000 0.256 55 G HA3 -0.313 3.648 3.960 0.001 0.000 0.256 55 G C 0.099 175.049 174.900 0.083 0.000 0.977 55 G CA 0.124 45.261 45.100 0.063 0.000 0.652 55 G HN 0.149 nan 8.290 nan 0.000 0.531 56 K N 0.607 120.965 120.400 -0.070 0.000 2.249 56 K HA 0.358 4.679 4.320 0.001 0.000 0.280 56 K C 0.679 176.915 176.600 -0.608 0.000 1.033 56 K CA -0.556 55.580 56.287 -0.252 0.000 0.946 56 K CB 1.117 33.496 32.500 -0.201 0.000 1.005 56 K HN 0.231 nan 8.250 nan 0.000 0.469 57 K N 2.558 122.302 120.400 -1.094 0.000 2.451 57 K HA 0.099 4.420 4.320 0.001 0.000 0.280 57 K C -0.913 175.174 176.600 -0.855 0.000 1.020 57 K CA -0.019 55.198 56.287 -1.783 0.000 1.008 57 K CB 0.495 32.242 32.500 -1.256 0.000 0.917 57 K HN 0.369 nan 8.250 nan 0.000 0.478 58 V N 3.191 122.688 119.914 -0.695 0.000 3.077 58 V HA 0.142 4.263 4.120 0.001 0.000 0.299 58 V C -1.994 174.054 176.094 -0.076 0.000 1.276 58 V CA -0.931 61.214 62.300 -0.259 0.000 0.993 58 V CB 2.156 33.861 31.823 -0.196 0.000 1.076 58 V HN 0.978 nan 8.190 nan 0.000 0.434 59 D N 4.419 124.791 120.400 -0.046 0.000 2.380 59 D HA 0.322 4.963 4.640 0.001 0.000 0.230 59 D C 0.796 177.089 176.300 -0.011 0.000 1.154 59 D CA 0.017 54.019 54.000 0.005 0.000 0.859 59 D CB 0.991 41.799 40.800 0.013 0.000 1.045 59 D HN 0.520 nan 8.370 nan 0.000 0.495 60 L N 2.765 123.969 121.223 -0.031 0.000 2.591 60 L HA 0.069 4.410 4.340 0.001 0.000 0.228 60 L C 1.112 177.993 176.870 0.018 0.000 1.133 60 L CA 0.084 54.898 54.840 -0.042 0.000 0.880 60 L CB -0.601 41.347 42.059 -0.185 0.000 1.033 60 L HN 0.470 nan 8.230 nan 0.000 0.450 61 T N -1.790 112.766 114.554 0.003 0.000 2.903 61 T HA 0.251 4.601 4.350 0.001 0.000 0.314 61 T C 0.084 174.772 174.700 -0.020 0.000 1.078 61 T CA -0.367 61.723 62.100 -0.016 0.000 1.114 61 T CB 1.653 70.530 68.868 0.015 0.000 0.987 61 T HN 0.020 nan 8.240 nan 0.000 0.548 62 E N 1.172 121.327 120.200 -0.075 0.000 2.445 62 E HA 0.403 4.754 4.350 0.001 0.000 0.279 62 E C -2.996 173.612 176.600 0.015 0.000 1.018 62 E CA -2.126 54.246 56.400 -0.047 0.000 0.816 62 E CB 1.286 30.825 29.700 -0.267 0.000 1.356 62 E HN 0.423 nan 8.360 nan 0.000 0.462 63 P HA 0.160 nan 4.420 nan 0.000 0.271 63 P C -0.784 176.538 177.300 0.036 0.000 1.220 63 P CA -0.082 63.060 63.100 0.069 0.000 0.768 63 P CB 0.531 32.270 31.700 0.064 0.000 0.848 64 V N 2.764 122.600 119.914 -0.130 0.000 2.680 64 V HA 0.268 4.389 4.120 0.001 0.000 0.309 64 V C -0.155 175.647 176.094 -0.487 0.000 1.052 64 V CA -0.555 61.527 62.300 -0.363 0.000 0.908 64 V CB 2.166 33.545 31.823 -0.740 0.000 1.001 64 V HN 0.438 nan 8.190 nan 0.000 0.431 65 D N 2.356 122.570 120.400 -0.310 0.000 2.365 65 D HA 0.277 4.918 4.640 0.001 0.000 0.237 65 D C 0.137 176.345 176.300 -0.152 0.000 1.190 65 D CA -0.147 53.746 54.000 -0.179 0.000 0.867 65 D CB 0.702 41.429 40.800 -0.123 0.000 1.050 65 D HN 0.348 nan 8.370 nan 0.000 0.491 66 F N 2.668 122.723 119.950 0.176 0.000 2.765 66 F HA 0.124 4.652 4.527 0.002 0.000 0.302 66 F C 2.161 178.030 175.800 0.115 0.000 1.111 66 F CA -0.194 57.997 58.000 0.318 0.000 1.359 66 F CB 0.051 39.237 39.000 0.310 0.000 1.097 66 F HN 0.303 nan 8.300 nan 0.000 0.577 67 K N 1.966 122.435 120.400 0.116 0.000 2.089 67 K HA -0.168 4.152 4.320 0.001 0.000 0.210 67 K C -0.845 175.697 176.600 -0.098 0.000 1.048 67 K CA 1.849 58.146 56.287 0.016 0.000 0.926 67 K CB -1.460 31.024 32.500 -0.027 0.000 0.714 67 K HN 0.094 nan 8.250 nan 0.000 0.448 68 P HA -0.019 nan 4.420 nan 0.000 0.225 68 P C -0.501 176.539 177.300 -0.434 0.000 1.148 68 P CA 0.812 63.616 63.100 -0.492 0.000 0.779 68 P CB 0.057 31.284 31.700 -0.789 0.000 0.780 69 F N 0.021 120.067 119.950 0.161 0.000 2.432 69 F HA 0.318 4.846 4.527 0.001 0.000 0.329 69 F C 1.139 176.984 175.800 0.075 0.000 1.076 69 F CA -1.702 56.380 58.000 0.137 0.000 1.018 69 F CB -0.040 39.084 39.000 0.208 0.000 1.201 69 F HN -0.208 nan 8.300 nan 0.000 0.489 70 N N -0.455 118.385 118.700 0.232 0.000 2.379 70 N HA 0.096 4.837 4.740 0.001 0.000 0.260 70 N C 0.727 176.289 175.510 0.087 0.000 1.254 70 N CA -0.493 52.636 53.050 0.132 0.000 0.958 70 N CB 0.370 38.927 38.487 0.118 0.000 1.208 70 N HN 0.779 nan 8.380 nan 0.000 0.532 71 E N -0.667 119.572 120.200 0.066 0.000 2.065 71 E HA -0.292 4.059 4.350 0.001 0.000 0.201 71 E C 1.328 177.931 176.600 0.005 0.000 1.016 71 E CA 1.327 57.744 56.400 0.028 0.000 0.818 71 E CB -0.232 29.493 29.700 0.042 0.000 0.749 71 E HN 0.603 nan 8.360 nan 0.000 0.453 72 F N 1.699 121.595 119.950 -0.089 0.000 2.069 72 F HA -0.192 4.337 4.527 0.002 0.000 0.298 72 F C 2.276 177.939 175.800 -0.227 0.000 1.113 72 F CA 1.875 59.801 58.000 -0.124 0.000 1.214 72 F CB -0.271 38.673 39.000 -0.093 0.000 0.978 72 F HN -0.070 nan 8.300 nan 0.000 0.474 73 R N 0.300 120.509 120.500 -0.485 0.000 2.096 73 R HA -0.144 4.197 4.340 0.001 0.000 0.235 73 R C 2.340 178.011 176.300 -1.047 0.000 1.127 73 R CA 1.883 57.396 56.100 -0.977 0.000 0.968 73 R CB -0.723 29.102 30.300 -0.792 0.000 0.861 73 R HN 0.393 nan 8.270 nan 0.000 0.440 74 I N 0.477 120.733 120.570 -0.523 0.000 2.226 74 I HA -0.279 3.892 4.170 0.001 0.000 0.245 74 I C 2.567 178.420 176.117 -0.439 0.000 1.100 74 I CA 1.363 62.395 61.300 -0.445 0.000 1.374 74 I CB -0.254 37.555 38.000 -0.318 0.000 1.057 74 I HN 0.146 nan 8.210 nan 0.000 0.413 75 R N 0.207 120.483 120.500 -0.373 0.000 2.070 75 R HA -0.132 4.209 4.340 0.001 0.000 0.233 75 R C 2.357 178.480 176.300 -0.295 0.000 1.137 75 R CA 1.463 57.397 56.100 -0.276 0.000 0.945 75 R CB -0.507 29.681 30.300 -0.185 0.000 0.845 75 R HN 0.170 nan 8.270 nan 0.000 0.430 76 V N 0.803 120.427 119.914 -0.485 0.000 2.255 76 V HA -0.275 3.846 4.120 0.001 0.000 0.247 76 V C 2.149 178.175 176.094 -0.112 0.000 1.051 76 V CA 1.811 63.883 62.300 -0.380 0.000 1.018 76 V CB -0.575 30.872 31.823 -0.627 0.000 0.641 76 V HN 0.173 nan 8.190 nan 0.000 0.445 77 F N 0.705 120.512 119.950 -0.238 0.000 2.126 77 F HA -0.156 4.373 4.527 0.002 0.000 0.299 77 F C 2.340 178.091 175.800 -0.081 0.000 1.096 77 F CA 1.265 59.185 58.000 -0.132 0.000 1.255 77 F CB -1.063 37.895 39.000 -0.070 0.000 0.997 77 F HN 0.166 nan 8.300 nan 0.000 0.479 78 K N -0.265 120.154 120.400 0.032 0.000 2.148 78 K HA -0.196 4.125 4.320 0.001 0.000 0.204 78 K C 2.001 178.600 176.600 -0.002 0.000 1.050 78 K CA 1.356 57.636 56.287 -0.012 0.000 0.942 78 K CB -0.160 32.261 32.500 -0.131 0.000 0.724 78 K HN 0.086 nan 8.250 nan 0.000 0.446 79 E N 0.868 121.053 120.200 -0.024 0.000 2.072 79 E HA -0.116 4.235 4.350 0.001 0.000 0.191 79 E C 1.696 178.292 176.600 -0.007 0.000 0.985 79 E CA 0.978 57.365 56.400 -0.021 0.000 0.801 79 E CB -0.016 29.661 29.700 -0.038 0.000 0.750 79 E HN -0.034 nan 8.360 nan 0.000 0.452 80 V N 0.798 120.717 119.914 0.010 0.000 2.626 80 V HA -0.202 3.919 4.120 0.001 0.000 0.252 80 V C 2.258 178.350 176.094 -0.004 0.000 1.067 80 V CA 1.755 64.055 62.300 -0.001 0.000 1.081 80 V CB -0.499 31.338 31.823 0.024 0.000 0.686 80 V HN 0.384 nan 8.190 nan 0.000 0.468 81 M N -0.966 118.649 119.600 0.025 0.000 2.549 81 M HA -0.063 4.418 4.480 0.001 0.000 0.260 81 M C 1.984 178.296 176.300 0.019 0.000 1.076 81 M CA 1.181 56.499 55.300 0.029 0.000 1.090 81 M CB -0.238 32.404 32.600 0.069 0.000 1.418 81 M HN 0.211 nan 8.290 nan 0.000 0.486 82 R N 0.254 120.760 120.500 0.009 0.000 2.300 82 R HA 0.245 4.586 4.340 0.001 0.000 0.199 82 R C 0.270 176.570 176.300 -0.000 0.000 0.920 82 R CA 0.222 56.327 56.100 0.007 0.000 1.046 82 R CB 0.095 30.396 30.300 0.003 0.000 0.984 82 R HN 0.348 nan 8.270 nan 0.000 0.493 83 I N 2.824 123.384 120.570 -0.018 0.000 2.363 83 I HA 0.014 4.185 4.170 0.001 0.000 0.292 83 I C 0.509 176.620 176.117 -0.009 0.000 1.075 83 I CA 0.141 61.421 61.300 -0.033 0.000 1.333 83 I CB 0.456 38.407 38.000 -0.081 0.000 1.415 83 I HN -0.197 nan 8.210 nan 0.000 0.502 84 K N 4.708 125.122 120.400 0.023 0.000 2.344 84 K HA -0.075 4.246 4.320 0.001 0.000 0.260 84 K C -0.212 176.465 176.600 0.128 0.000 0.988 84 K CA -0.221 56.118 56.287 0.087 0.000 0.909 84 K CB 0.575 33.137 32.500 0.104 0.000 0.968 84 K HN 0.498 nan 8.250 nan 0.000 0.505 85 W N 0.448 121.749 121.300 0.002 0.000 2.231 85 W HA 0.070 4.731 4.660 0.002 0.000 0.341 85 W C 1.034 177.571 176.519 0.031 0.000 1.298 85 W CA 1.533 58.901 57.345 0.038 0.000 1.266 85 W CB 0.156 29.648 29.460 0.053 0.000 1.172 85 W HN 0.880 nan 8.180 nan 0.000 0.568 86 G N 2.931 111.317 108.800 -0.691 0.000 2.166 86 G HA2 -0.356 3.605 3.960 0.001 0.000 0.260 86 G HA3 -0.356 3.605 3.960 0.001 0.000 0.260 86 G C -0.056 174.692 174.900 -0.253 0.000 0.986 86 G CA 0.344 45.031 45.100 -0.688 0.000 0.683 86 G HN 0.698 nan 8.290 nan 0.000 0.527 87 E N -0.331 119.768 120.200 -0.169 0.000 2.222 87 E HA 0.614 4.965 4.350 0.001 0.000 0.267 87 E C 0.240 176.753 176.600 -0.145 0.000 0.884 87 E CA -0.577 55.758 56.400 -0.109 0.000 0.764 87 E CB 2.240 31.912 29.700 -0.046 0.000 1.169 87 E HN 0.608 nan 8.360 nan 0.000 0.413 88 V N 1.423 121.259 119.914 -0.131 0.000 2.994 88 V HA 0.787 4.908 4.120 0.001 0.000 0.318 88 V C -0.552 175.465 176.094 -0.128 0.000 1.085 88 V CA -0.965 61.245 62.300 -0.151 0.000 0.998 88 V CB 1.838 33.574 31.823 -0.146 0.000 1.063 88 V HN 0.613 nan 8.190 nan 0.000 0.447 89 R N 0.845 121.251 120.500 -0.156 0.000 2.626 89 R HA 0.554 4.895 4.340 0.001 0.000 0.274 89 R C -0.444 175.741 176.300 -0.191 0.000 1.031 89 R CA -0.132 55.886 56.100 -0.137 0.000 0.898 89 R CB 1.992 32.219 30.300 -0.120 0.000 1.222 89 R HN 1.133 nan 8.270 nan 0.000 0.455 90 T N -1.554 112.915 114.554 -0.141 0.000 2.849 90 T HA 0.246 4.597 4.350 0.001 0.000 0.284 90 T C 1.211 175.822 174.700 -0.148 0.000 1.004 90 T CA -0.295 61.714 62.100 -0.152 0.000 1.021 90 T CB 0.511 69.360 68.868 -0.033 0.000 1.013 90 T HN 0.446 nan 8.240 nan 0.000 0.527 91 Y N 0.527 120.830 120.300 0.006 0.000 2.207 91 Y HA -0.039 4.512 4.550 0.002 0.000 0.287 91 Y C 2.673 178.585 175.900 0.019 0.000 1.156 91 Y CA 1.746 59.858 58.100 0.018 0.000 1.182 91 Y CB -0.559 37.918 38.460 0.028 0.000 0.979 91 Y HN 0.620 nan 8.280 nan 0.000 0.521 92 K N 0.807 121.304 120.400 0.161 0.000 2.026 92 K HA -0.213 4.108 4.320 0.001 0.000 0.208 92 K C 1.866 178.500 176.600 0.056 0.000 1.048 92 K CA 1.862 58.206 56.287 0.096 0.000 0.929 92 K CB -0.442 32.100 32.500 0.071 0.000 0.713 92 K HN 0.397 nan 8.250 nan 0.000 0.439 93 Q N -0.393 119.423 119.800 0.027 0.000 2.084 93 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 93 Q C 2.064 178.069 176.000 0.008 0.000 0.978 93 Q CA 1.670 57.477 55.803 0.007 0.000 0.844 93 Q CB -0.056 28.672 28.738 -0.017 0.000 0.898 93 Q HN 0.134 nan 8.270 nan 0.000 0.426 94 V N 0.807 120.725 119.914 0.008 0.000 2.307 94 V HA -0.240 3.881 4.120 0.001 0.000 0.245 94 V C 2.268 178.387 176.094 0.042 0.000 1.045 94 V CA 1.709 64.015 62.300 0.011 0.000 1.024 94 V CB -0.964 30.861 31.823 0.003 0.000 0.651 94 V HN 0.387 nan 8.190 nan 0.000 0.449 95 A N -0.272 122.594 122.820 0.077 0.000 1.940 95 A HA -0.278 4.043 4.320 0.001 0.000 0.219 95 A C 2.043 179.668 177.584 0.067 0.000 1.176 95 A CA 2.058 54.152 52.037 0.096 0.000 0.631 95 A CB -0.622 18.444 19.000 0.111 0.000 0.814 95 A HN 0.548 nan 8.150 nan 0.000 0.446 96 D N -0.059 120.370 120.400 0.048 0.000 2.117 96 D HA -0.085 4.556 4.640 0.001 0.000 0.197 96 D C 2.274 178.590 176.300 0.027 0.000 0.987 96 D CA 1.506 55.526 54.000 0.033 0.000 0.829 96 D CB -0.291 40.523 40.800 0.024 0.000 0.961 96 D HN 0.437 nan 8.370 nan 0.000 0.460 97 A N 0.792 123.625 122.820 0.021 0.000 1.898 97 A HA -0.130 4.190 4.320 0.001 0.000 0.216 97 A C 2.299 179.894 177.584 0.017 0.000 1.181 97 A CA 1.733 53.777 52.037 0.013 0.000 0.620 97 A CB -0.554 18.448 19.000 0.003 0.000 0.819 97 A HN 0.236 nan 8.150 nan 0.000 0.442 98 V N -4.497 115.434 119.914 0.029 0.000 3.646 98 V HA 0.269 4.390 4.120 0.001 0.000 0.277 98 V C 0.397 176.535 176.094 0.072 0.000 1.274 98 V CA 0.521 62.847 62.300 0.042 0.000 1.164 98 V CB -1.180 30.666 31.823 0.039 0.000 0.926 98 V HN 0.399 nan 8.190 nan 0.000 0.442 99 K N 0.342 120.775 120.400 0.056 0.000 3.393 99 K HA -0.149 4.172 4.320 0.001 0.000 0.272 99 K C 0.049 176.686 176.600 0.062 0.000 1.004 99 K CA 1.277 57.593 56.287 0.048 0.000 0.764 99 K CB -2.054 30.466 32.500 0.034 0.000 1.373 99 K HN 0.871 nan 8.250 nan 0.000 0.458 100 T N -2.158 112.445 114.554 0.082 0.000 2.647 100 T HA 0.708 5.059 4.350 0.001 0.000 0.295 100 T C -1.004 173.736 174.700 0.066 0.000 1.126 100 T CA -0.057 62.091 62.100 0.079 0.000 1.040 100 T CB 1.065 70.055 68.868 0.203 0.000 1.472 100 T HN 0.248 nan 8.240 nan 0.000 0.500 101 S N 0.983 116.713 115.700 0.051 0.000 2.617 101 S HA 0.503 4.974 4.470 0.001 0.000 0.283 101 S C -2.095 172.554 174.600 0.082 0.000 1.189 101 S CA -1.082 57.145 58.200 0.045 0.000 1.036 101 S CB 1.206 64.411 63.200 0.007 0.000 1.014 101 S HN 0.494 nan 8.310 nan 0.000 0.522 102 P HA -0.066 nan 4.420 nan 0.000 0.216 102 P C 1.520 178.848 177.300 0.048 0.000 1.150 102 P CA 0.969 64.135 63.100 0.110 0.000 0.837 102 P CB 0.072 31.833 31.700 0.101 0.000 0.786 103 R N -0.371 120.131 120.500 0.002 0.000 2.115 103 R HA -0.041 4.300 4.340 0.001 0.000 0.230 103 R C 2.081 178.390 176.300 0.015 0.000 1.111 103 R CA 1.354 57.431 56.100 -0.038 0.000 0.976 103 R CB -0.726 29.552 30.300 -0.036 0.000 0.870 103 R HN 0.068 nan 8.270 nan 0.000 0.445 104 A N -0.082 122.777 122.820 0.066 0.000 1.930 104 A HA -0.080 4.241 4.320 0.001 0.000 0.217 104 A C 2.169 179.938 177.584 0.309 0.000 1.175 104 A CA 1.369 53.493 52.037 0.144 0.000 0.627 104 A CB -0.397 18.642 19.000 0.065 0.000 0.815 104 A HN 0.199 nan 8.150 nan 0.000 0.443 105 V N 0.001 120.072 119.914 0.261 0.000 2.343 105 V HA -0.176 3.945 4.120 0.001 0.000 0.247 105 V C 2.814 179.027 176.094 0.198 0.000 1.051 105 V CA 1.883 64.318 62.300 0.225 0.000 1.036 105 V CB -1.471 30.501 31.823 0.249 0.000 0.654 105 V HN 0.602 nan 8.190 nan 0.000 0.451 106 G N 0.538 109.395 108.800 0.095 0.000 2.446 106 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 106 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 106 G C 1.811 176.747 174.900 0.060 0.000 1.168 106 G CA 1.867 46.950 45.100 -0.028 0.000 0.771 106 G HN 0.573 nan 8.290 nan 0.000 0.551 107 T N -0.563 114.032 114.554 0.068 0.000 2.821 107 T HA 0.189 4.540 4.350 0.001 0.000 0.267 107 T C 2.555 177.333 174.700 0.130 0.000 1.046 107 T CA 1.766 63.920 62.100 0.090 0.000 1.139 107 T CB -0.375 68.543 68.868 0.084 0.000 0.871 107 T HN 0.370 nan 8.240 nan 0.000 0.454 108 A N 2.065 124.975 122.820 0.150 0.000 1.858 108 A HA 0.139 4.460 4.320 0.001 0.000 0.216 108 A C 2.463 180.140 177.584 0.154 0.000 1.190 108 A CA 1.527 53.595 52.037 0.053 0.000 0.617 108 A CB -0.997 17.897 19.000 -0.176 0.000 0.827 108 A HN 0.544 nan 8.150 nan 0.000 0.443 109 L N 0.752 122.105 121.223 0.218 0.000 2.201 109 L HA -0.147 4.194 4.340 0.001 0.000 0.212 109 L C 2.809 179.803 176.870 0.207 0.000 1.105 109 L CA 1.324 56.341 54.840 0.296 0.000 0.775 109 L CB -0.502 41.723 42.059 0.276 0.000 0.913 109 L HN 0.620 nan 8.230 nan 0.000 0.440 110 S N -0.925 114.872 115.700 0.162 0.000 2.474 110 S HA -0.103 4.368 4.470 0.001 0.000 0.235 110 S C 1.617 176.287 174.600 0.116 0.000 0.997 110 S CA 0.677 58.944 58.200 0.112 0.000 0.949 110 S CB -0.124 63.128 63.200 0.087 0.000 0.766 110 S HN 0.275 nan 8.310 nan 0.000 0.517 111 K N 1.810 122.317 120.400 0.177 0.000 2.437 111 K HA 0.273 4.594 4.320 0.001 0.000 0.205 111 K C -0.136 176.612 176.600 0.248 0.000 1.026 111 K CA -0.158 56.260 56.287 0.220 0.000 1.153 111 K CB -0.399 32.256 32.500 0.258 0.000 0.863 111 K HN 0.438 nan 8.250 nan 0.000 0.502 112 N N 1.930 120.696 118.700 0.110 0.000 2.442 112 N HA 0.016 4.757 4.740 0.001 0.000 0.265 112 N C 0.433 175.896 175.510 -0.079 0.000 1.138 112 N CA 0.270 53.203 53.050 -0.194 0.000 0.956 112 N CB 0.479 38.759 38.487 -0.345 0.000 1.067 112 N HN -0.045 nan 8.380 nan 0.000 0.474 113 N N 2.286 120.982 118.700 -0.005 0.000 2.373 113 N HA 0.020 4.761 4.740 0.001 0.000 0.181 113 N C -0.479 175.033 175.510 0.004 0.000 1.082 113 N CA 0.409 53.505 53.050 0.076 0.000 0.885 113 N CB 0.626 39.238 38.487 0.209 0.000 0.977 113 N HN 0.293 nan 8.380 nan 0.000 0.462 114 V N 2.537 122.396 119.914 -0.091 0.000 2.220 114 V HA 0.220 4.341 4.120 0.001 0.000 0.265 114 V C 1.418 177.441 176.094 -0.119 0.000 1.078 114 V CA -0.213 62.020 62.300 -0.110 0.000 0.872 114 V CB 0.681 32.414 31.823 -0.151 0.000 1.121 114 V HN 0.133 nan 8.190 nan 0.000 0.460 115 L N 2.330 123.527 121.223 -0.044 0.000 2.740 115 L HA -0.049 4.292 4.340 0.001 0.000 0.242 115 L C 1.305 178.260 176.870 0.141 0.000 1.175 115 L CA 1.496 56.372 54.840 0.061 0.000 0.859 115 L CB -0.173 41.964 42.059 0.131 0.000 0.992 115 L HN 0.601 nan 8.230 nan 0.000 0.454 116 L N -2.852 118.396 121.223 0.041 0.000 2.877 116 L HA 0.068 4.409 4.340 0.001 0.000 0.275 116 L C 1.958 178.820 176.870 -0.012 0.000 1.027 116 L CA -0.037 54.828 54.840 0.041 0.000 1.135 116 L CB 0.169 42.193 42.059 -0.057 0.000 2.080 116 L HN -0.041 nan 8.230 nan 0.000 0.560 117 I N 1.141 121.659 120.570 -0.087 0.000 2.194 117 I HA -0.232 3.939 4.170 0.001 0.000 0.246 117 I C 0.712 176.772 176.117 -0.094 0.000 1.093 117 I CA 1.745 62.955 61.300 -0.150 0.000 1.355 117 I CB 0.158 37.944 38.000 -0.356 0.000 1.046 117 I HN 0.117 nan 8.210 nan 0.000 0.413 118 I N 2.906 123.416 120.570 -0.101 0.000 2.412 118 I HA 0.173 4.344 4.170 0.001 0.000 0.279 118 I C -2.028 174.074 176.117 -0.024 0.000 1.063 118 I CA -1.683 59.558 61.300 -0.099 0.000 1.193 118 I CB 1.017 38.855 38.000 -0.271 0.000 1.370 118 I HN -0.128 nan 8.210 nan 0.000 0.479 119 P HA -0.027 nan 4.420 nan 0.000 0.235 119 P C 1.201 178.448 177.300 -0.089 0.000 1.670 119 P CA -0.074 63.038 63.100 0.020 0.000 1.017 119 P CB -0.547 31.090 31.700 -0.105 0.000 1.945 120 C N -1.125 118.235 119.300 0.100 0.000 2.430 120 C HA -0.095 4.366 4.460 0.001 0.000 0.288 120 C C 2.439 177.503 174.990 0.124 0.000 1.448 120 C CA 0.366 59.453 59.018 0.115 0.000 1.784 120 C CB -2.247 25.611 27.740 0.197 0.000 1.776 120 C HN 0.501 nan 8.230 nan 0.000 0.547 121 H N 1.194 120.321 119.070 0.096 0.000 2.524 121 H HA 0.087 4.644 4.556 0.002 0.000 0.282 121 H C 1.716 176.950 175.328 -0.158 0.000 1.016 121 H CA 0.905 56.860 56.048 -0.156 0.000 1.270 121 H CB -0.628 28.920 29.762 -0.356 0.000 1.394 121 H HN 0.522 nan 8.280 nan 0.000 0.568 122 R N 0.931 121.054 120.500 -0.629 0.000 2.310 122 R HA 0.183 4.524 4.340 0.001 0.000 0.202 122 R C -0.007 176.105 176.300 -0.312 0.000 0.933 122 R CA 0.028 55.850 56.100 -0.462 0.000 1.054 122 R CB 0.709 30.724 30.300 -0.475 0.000 0.985 122 R HN 0.040 nan 8.270 nan 0.000 0.489 123 V N 3.958 123.689 119.914 -0.305 0.000 2.348 123 V HA 0.268 4.389 4.120 0.001 0.000 0.270 123 V C 0.300 176.050 176.094 -0.574 0.000 1.037 123 V CA -0.594 61.449 62.300 -0.428 0.000 0.872 123 V CB 0.640 32.215 31.823 -0.414 0.000 1.002 123 V HN 0.145 nan 8.190 nan 0.000 0.464 124 I N 1.919 122.194 120.570 -0.492 0.000 3.100 124 I HA 0.998 5.169 4.170 0.001 0.000 0.312 124 I C 0.705 176.688 176.117 -0.224 0.000 1.063 124 I CA -0.793 60.326 61.300 -0.301 0.000 1.031 124 I CB 1.817 39.732 38.000 -0.142 0.000 1.243 124 I HN 0.527 nan 8.210 nan 0.000 0.483 125 G N 0.676 109.538 108.800 0.102 0.000 2.557 125 G HA2 0.295 4.256 3.960 0.001 0.000 0.292 125 G HA3 0.295 4.256 3.960 0.001 0.000 0.292 125 G C 0.122 175.079 174.900 0.094 0.000 1.237 125 G CA -0.420 44.821 45.100 0.235 0.000 0.978 125 G HN 0.845 nan 8.290 nan 0.000 0.498 126 E N -0.802 119.456 120.200 0.096 0.000 2.318 126 E HA -0.009 4.341 4.350 0.001 0.000 0.193 126 E C 1.174 177.793 176.600 0.033 0.000 0.998 126 E CA 0.732 57.161 56.400 0.048 0.000 0.859 126 E CB 0.172 29.900 29.700 0.047 0.000 0.812 126 E HN 0.651 nan 8.360 nan 0.000 0.492 127 K N -0.077 120.347 120.400 0.040 0.000 2.564 127 K HA 0.212 4.533 4.320 0.001 0.000 0.201 127 K C -0.057 176.558 176.600 0.026 0.000 1.086 127 K CA -0.172 56.130 56.287 0.025 0.000 1.062 127 K CB 0.918 33.431 32.500 0.021 0.000 0.849 127 K HN 0.007 nan 8.250 nan 0.000 0.529 128 S N -0.986 114.735 115.700 0.036 0.000 2.683 128 S HA 0.282 4.753 4.470 0.001 0.000 0.269 128 S C 0.135 174.760 174.600 0.041 0.000 1.165 128 S CA -1.024 57.197 58.200 0.034 0.000 0.840 128 S CB 0.379 63.604 63.200 0.042 0.000 1.169 128 S HN 0.048 nan 8.310 nan 0.000 0.490 129 L N 1.335 122.578 121.223 0.033 0.000 2.341 129 L HA 0.406 4.747 4.340 0.001 0.000 0.214 129 L C 1.437 178.359 176.870 0.086 0.000 1.115 129 L CA 1.082 55.935 54.840 0.022 0.000 0.820 129 L CB -0.824 41.228 42.059 -0.012 0.000 0.944 129 L HN 1.243 nan 8.230 nan 0.000 0.452 130 G N -0.804 108.084 108.800 0.145 0.000 2.781 130 G HA2 -0.114 3.847 3.960 0.001 0.000 0.683 130 G HA3 -0.114 3.847 3.960 0.001 0.000 0.683 130 G C 0.074 175.093 174.900 0.199 0.000 1.390 130 G CA -0.656 44.601 45.100 0.262 0.000 0.850 130 G HN 0.382 nan 8.290 nan 0.000 0.557 131 G N -1.209 107.714 108.800 0.205 0.000 2.616 131 G HA2 0.692 4.653 3.960 0.001 0.000 0.268 131 G HA3 0.692 4.653 3.960 0.001 0.000 0.268 131 G C -0.959 174.124 174.900 0.305 0.000 1.213 131 G CA 0.276 45.487 45.100 0.186 0.000 0.926 131 G HN 1.761 nan 8.290 nan 0.000 0.523 132 Y N -1.274 119.070 120.300 0.073 0.000 2.480 132 Y HA 0.306 4.856 4.550 0.001 0.000 0.329 132 Y C 1.267 177.204 175.900 0.061 0.000 1.127 132 Y CA -0.620 57.525 58.100 0.075 0.000 1.037 132 Y CB 1.420 39.908 38.460 0.046 0.000 1.320 132 Y HN 0.678 nan 8.280 nan 0.000 0.446 133 S N 2.965 118.456 115.700 -0.348 0.000 2.420 133 S HA -0.125 4.345 4.470 0.001 0.000 0.237 133 S C 1.091 175.570 174.600 -0.201 0.000 1.023 133 S CA 1.295 59.350 58.200 -0.241 0.000 0.991 133 S CB -0.089 62.963 63.200 -0.246 0.000 0.792 133 S HN 0.628 nan 8.310 nan 0.000 0.488 134 R N 1.939 122.242 120.500 -0.328 0.000 2.609 134 R HA 0.424 4.765 4.340 0.001 0.000 0.326 134 R C 0.807 177.150 176.300 0.072 0.000 1.090 134 R CA 0.463 56.520 56.100 -0.072 0.000 1.072 134 R CB -0.195 30.073 30.300 -0.053 0.000 1.330 134 R HN 0.595 nan 8.270 nan 0.000 0.572 135 G N -0.285 108.587 108.800 0.119 0.000 2.785 135 G HA2 -0.247 3.714 3.960 0.001 0.000 0.686 135 G HA3 -0.247 3.714 3.960 0.001 0.000 0.686 135 G C 0.460 175.438 174.900 0.129 0.000 1.155 135 G CA -0.268 44.893 45.100 0.102 0.000 0.760 135 G HN 0.037 nan 8.290 nan 0.000 0.624 136 V N 1.426 121.379 119.914 0.065 0.000 2.594 136 V HA -0.079 4.042 4.120 0.001 0.000 0.253 136 V C 2.394 178.449 176.094 -0.066 0.000 1.069 136 V CA 3.195 65.504 62.300 0.014 0.000 1.082 136 V CB -0.169 31.662 31.823 0.014 0.000 0.680 136 V HN 0.940 nan 8.190 nan 0.000 0.469 137 E N -0.475 119.681 120.200 -0.073 0.000 2.031 137 E HA -0.249 4.102 4.350 0.001 0.000 0.193 137 E C 2.172 178.634 176.600 -0.230 0.000 0.994 137 E CA 1.786 58.111 56.400 -0.125 0.000 0.800 137 E CB -0.255 29.382 29.700 -0.104 0.000 0.752 137 E HN 0.536 nan 8.360 nan 0.000 0.447 138 L N 1.841 122.906 121.223 -0.264 0.000 2.012 138 L HA -0.195 4.146 4.340 0.001 0.000 0.210 138 L C 2.319 178.890 176.870 -0.498 0.000 1.073 138 L CA 2.121 56.677 54.840 -0.472 0.000 0.748 138 L CB -0.669 41.144 42.059 -0.411 0.000 0.891 138 L HN 0.052 nan 8.230 nan 0.000 0.431 139 K N -0.546 119.581 120.400 -0.455 0.000 2.044 139 K HA -0.281 4.040 4.320 0.001 0.000 0.210 139 K C 2.465 178.861 176.600 -0.339 0.000 1.049 139 K CA 1.974 57.891 56.287 -0.616 0.000 0.927 139 K CB -0.304 31.875 32.500 -0.534 0.000 0.713 139 K HN 0.358 nan 8.250 nan 0.000 0.443 140 R N 0.872 121.226 120.500 -0.244 0.000 2.081 140 R HA -0.146 4.195 4.340 0.001 0.000 0.235 140 R C 1.949 178.146 176.300 -0.171 0.000 1.131 140 R CA 1.844 57.843 56.100 -0.169 0.000 0.960 140 R CB -0.011 30.213 30.300 -0.127 0.000 0.856 140 R HN 0.164 nan 8.270 nan 0.000 0.436 141 K N 0.300 120.549 120.400 -0.251 0.000 2.097 141 K HA -0.095 4.226 4.320 0.001 0.000 0.205 141 K C 2.168 178.698 176.600 -0.116 0.000 1.050 141 K CA 1.302 57.453 56.287 -0.227 0.000 0.938 141 K CB -0.111 32.078 32.500 -0.519 0.000 0.718 141 K HN 0.215 nan 8.250 nan 0.000 0.442 142 L N 0.899 122.005 121.223 -0.195 0.000 2.046 142 L HA -0.195 4.146 4.340 0.001 0.000 0.208 142 L C 2.322 179.189 176.870 -0.006 0.000 1.077 142 L CA 1.136 55.959 54.840 -0.029 0.000 0.747 142 L CB -0.480 41.472 42.059 -0.180 0.000 0.896 142 L HN 0.179 nan 8.230 nan 0.000 0.432 143 L N -0.072 121.125 121.223 -0.043 0.000 2.056 143 L HA -0.192 4.148 4.340 0.001 0.000 0.207 143 L C 3.198 179.997 176.870 -0.118 0.000 1.078 143 L CA 1.601 56.393 54.840 -0.080 0.000 0.749 143 L CB -1.122 40.878 42.059 -0.098 0.000 0.901 143 L HN 0.356 nan 8.230 nan 0.000 0.433 144 E N 0.570 120.721 120.200 -0.082 0.000 2.085 144 E HA -0.262 4.088 4.350 0.001 0.000 0.194 144 E C 2.050 178.615 176.600 -0.058 0.000 0.994 144 E CA 1.648 58.012 56.400 -0.061 0.000 0.801 144 E CB -0.906 28.777 29.700 -0.028 0.000 0.743 144 E HN 0.364 nan 8.360 nan 0.000 0.453 145 L N 1.089 122.288 121.223 -0.040 0.000 2.191 145 L HA -0.064 4.277 4.340 0.001 0.000 0.212 145 L C 1.878 178.670 176.870 -0.129 0.000 1.103 145 L CA 2.104 56.911 54.840 -0.055 0.000 0.769 145 L CB -0.080 41.938 42.059 -0.068 0.000 0.908 145 L HN 0.454 nan 8.230 nan 0.000 0.438 146 E N -0.806 119.214 120.200 -0.299 0.000 2.445 146 E HA 0.187 4.538 4.350 0.001 0.000 0.189 146 E C 1.250 177.424 176.600 -0.710 0.000 1.069 146 E CA 0.501 56.418 56.400 -0.806 0.000 0.871 146 E CB -0.116 29.007 29.700 -0.962 0.000 0.991 146 E HN 0.588 nan 8.360 nan 0.000 0.481 147 G N 1.904 110.550 108.800 -0.257 0.000 2.159 147 G HA2 -0.299 3.662 3.960 0.001 0.000 0.256 147 G HA3 -0.299 3.662 3.960 0.001 0.000 0.256 147 G C 0.292 175.114 174.900 -0.129 0.000 0.977 147 G CA -0.078 44.950 45.100 -0.120 0.000 0.652 147 G HN 0.277 nan 8.290 nan 0.000 0.531 148 I N 1.256 121.721 120.570 -0.176 0.000 2.416 148 I HA 0.202 4.373 4.170 0.001 0.000 0.288 148 I C 0.060 176.124 176.117 -0.088 0.000 1.051 148 I CA -0.325 60.894 61.300 -0.135 0.000 1.375 148 I CB 0.980 38.883 38.000 -0.161 0.000 1.407 148 I HN -0.020 nan 8.210 nan 0.000 0.516 149 D N 7.446 127.807 120.400 -0.065 0.000 2.468 149 D HA 0.357 4.998 4.640 0.001 0.000 0.218 149 D C -0.631 175.641 176.300 -0.047 0.000 1.155 149 D CA 0.059 54.031 54.000 -0.047 0.000 0.924 149 D CB 0.663 41.444 40.800 -0.032 0.000 1.029 149 D HN 0.157 nan 8.370 nan 0.000 0.515 150 V N 0.000 119.884 119.914 -0.050 0.000 2.409 150 V HA 0.000 4.121 4.120 0.001 0.000 0.244 150 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 150 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556