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 3gpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRMD IAKNDEECVV NAANPRGLPG DGVCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAKTVMC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSVAIPLLS TGVYSGGKDR LTQSLNHLFT AMDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQMRT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 P HA 0.359 nan 4.420 nan 0.000 0.262 2 P C 0.288 177.515 177.300 -0.123 0.000 1.182 2 P CA 0.584 63.624 63.100 -0.101 0.000 0.761 2 P CB 0.827 32.453 31.700 -0.124 0.000 0.795 3 S N 1.823 117.440 115.700 -0.138 0.000 2.600 3 S HA 0.615 5.087 4.470 0.002 0.000 0.300 3 S C -1.108 173.382 174.600 -0.183 0.000 1.087 3 S CA -0.844 57.293 58.200 -0.104 0.000 0.965 3 S CB 0.968 64.155 63.200 -0.022 0.000 1.089 3 S HN 0.281 nan 8.310 nan 0.000 0.496 4 Y N 0.206 120.530 120.300 0.040 0.000 2.342 4 Y HA 0.723 5.274 4.550 0.002 0.000 0.334 4 Y C 0.687 176.621 175.900 0.056 0.000 1.067 4 Y CA -0.620 57.528 58.100 0.080 0.000 1.128 4 Y CB 1.738 40.291 38.460 0.155 0.000 1.200 4 Y HN 0.648 nan 8.280 nan 0.000 0.464 5 R N 0.866 121.491 120.500 0.209 0.000 2.774 5 R HA 0.738 5.080 4.340 0.002 0.000 0.272 5 R C -1.888 174.446 176.300 0.057 0.000 1.000 5 R CA -1.011 55.151 56.100 0.103 0.000 0.906 5 R CB 2.547 32.873 30.300 0.044 0.000 1.227 5 R HN 0.459 nan 8.270 nan 0.000 0.468 6 V N 1.594 121.512 119.914 0.006 0.000 2.604 6 V HA 0.611 4.733 4.120 0.002 0.000 0.305 6 V C -1.370 174.652 176.094 -0.120 0.000 1.043 6 V CA -0.492 61.778 62.300 -0.049 0.000 0.888 6 V CB 1.757 33.585 31.823 0.007 0.000 0.995 6 V HN 0.599 nan 8.190 nan 0.000 0.429 7 K N 5.094 125.337 120.400 -0.262 0.000 2.427 7 K HA 0.508 4.830 4.320 0.002 0.000 0.252 7 K C -0.963 175.560 176.600 -0.128 0.000 0.931 7 K CA -0.808 55.330 56.287 -0.248 0.000 0.793 7 K CB 2.596 34.829 32.500 -0.445 0.000 1.211 7 K HN 0.618 nan 8.250 nan 0.000 0.426 8 R N 5.066 125.561 120.500 -0.008 0.000 2.287 8 R HA 0.315 4.656 4.340 0.002 0.000 0.327 8 R C -0.623 175.736 176.300 0.097 0.000 1.109 8 R CA 0.047 56.184 56.100 0.062 0.000 1.013 8 R CB 0.156 30.490 30.300 0.057 0.000 1.126 8 R HN 0.713 nan 8.270 nan 0.000 0.503 9 M N 0.132 119.842 119.600 0.184 0.000 2.833 9 M HA 0.295 4.776 4.480 0.002 0.000 0.270 9 M C -1.460 174.979 176.300 0.232 0.000 1.209 9 M CA -1.144 54.273 55.300 0.195 0.000 0.826 9 M CB 1.218 33.941 32.600 0.205 0.000 1.657 9 M HN 0.057 nan 8.290 nan 0.000 0.492 10 D N 1.746 122.221 120.400 0.126 0.000 2.451 10 D HA 0.083 4.724 4.640 0.002 0.000 0.254 10 D C 0.743 177.053 176.300 0.017 0.000 1.204 10 D CA 0.380 54.420 54.000 0.066 0.000 0.896 10 D CB 0.740 41.549 40.800 0.015 0.000 1.136 10 D HN 0.729 nan 8.370 nan 0.000 0.499 11 I N 3.652 124.193 120.570 -0.049 0.000 2.502 11 I HA -0.316 3.855 4.170 0.002 0.000 0.258 11 I C 1.881 177.920 176.117 -0.131 0.000 1.172 11 I CA 1.206 62.303 61.300 -0.338 0.000 1.430 11 I CB 0.185 38.067 38.000 -0.198 0.000 1.086 11 I HN 0.517 nan 8.210 nan 0.000 0.440 12 A N -0.134 122.665 122.820 -0.034 0.000 2.067 12 A HA -0.156 4.165 4.320 0.002 0.000 0.219 12 A C 1.850 179.364 177.584 -0.116 0.000 1.158 12 A CA 1.153 53.135 52.037 -0.092 0.000 0.661 12 A CB -0.227 18.641 19.000 -0.220 0.000 0.801 12 A HN 0.276 nan 8.150 nan 0.000 0.452 13 K N 0.903 121.262 120.400 -0.068 0.000 2.500 13 K HA 0.089 4.411 4.320 0.002 0.000 0.206 13 K C 0.163 176.784 176.600 0.035 0.000 1.034 13 K CA -0.016 56.256 56.287 -0.024 0.000 1.179 13 K CB -0.427 32.076 32.500 0.005 0.000 0.884 13 K HN 0.804 nan 8.250 nan 0.000 0.493 14 N N -0.348 118.350 118.700 -0.004 0.000 2.381 14 N HA -0.054 4.687 4.740 0.002 0.000 0.241 14 N C 0.056 175.653 175.510 0.145 0.000 1.279 14 N CA 0.093 53.178 53.050 0.059 0.000 0.896 14 N CB 0.741 39.157 38.487 -0.118 0.000 1.118 14 N HN -0.168 nan 8.380 nan 0.000 0.438 15 D N -0.903 119.613 120.400 0.194 0.000 2.538 15 D HA 0.183 4.825 4.640 0.002 0.000 0.231 15 D C -0.776 175.622 176.300 0.163 0.000 1.229 15 D CA -0.208 53.882 54.000 0.150 0.000 0.828 15 D CB 0.102 40.976 40.800 0.124 0.000 1.035 15 D HN 0.553 nan 8.370 nan 0.000 0.495 16 E N -0.212 120.107 120.200 0.199 0.000 2.322 16 E HA 0.256 4.607 4.350 0.002 0.000 0.257 16 E C 0.925 177.649 176.600 0.206 0.000 1.155 16 E CA -0.225 56.279 56.400 0.173 0.000 0.936 16 E CB 0.734 30.533 29.700 0.165 0.000 1.130 16 E HN -0.004 nan 8.360 nan 0.000 0.465 17 E N -0.593 119.668 120.200 0.102 0.000 2.427 17 E HA 0.033 4.385 4.350 0.002 0.000 0.196 17 E C -0.106 176.360 176.600 -0.223 0.000 1.028 17 E CA 0.311 56.738 56.400 0.045 0.000 0.864 17 E CB -0.052 29.641 29.700 -0.012 0.000 0.813 17 E HN 0.517 nan 8.360 nan 0.000 0.514 18 C N -3.701 115.417 119.300 -0.303 0.000 3.306 18 C HA 0.730 5.191 4.460 0.002 0.000 0.335 18 C C -0.774 173.980 174.990 -0.393 0.000 1.382 18 C CA -1.194 57.382 59.018 -0.738 0.000 1.254 18 C CB 1.051 28.473 27.740 -0.530 0.000 1.555 18 C HN -0.061 nan 8.230 nan 0.000 0.463 19 V N 0.926 120.541 119.914 -0.499 0.000 2.823 19 V HA 0.804 4.926 4.120 0.002 0.000 0.312 19 V C -0.792 175.136 176.094 -0.277 0.000 1.072 19 V CA -0.422 61.713 62.300 -0.275 0.000 0.937 19 V CB 2.230 33.878 31.823 -0.293 0.000 1.013 19 V HN 0.993 nan 8.190 nan 0.000 0.430 20 V N 5.331 125.156 119.914 -0.149 0.000 2.370 20 V HA 0.414 4.535 4.120 0.002 0.000 0.279 20 V C 0.113 176.143 176.094 -0.106 0.000 1.029 20 V CA -0.610 61.611 62.300 -0.133 0.000 0.870 20 V CB 1.375 33.170 31.823 -0.047 0.000 0.984 20 V HN 0.904 nan 8.190 nan 0.000 0.451 21 N N 3.794 122.393 118.700 -0.169 0.000 2.499 21 N HA 0.392 5.133 4.740 0.002 0.000 0.281 21 N C 0.092 175.588 175.510 -0.022 0.000 1.098 21 N CA -0.259 52.747 53.050 -0.074 0.000 0.979 21 N CB 1.662 40.067 38.487 -0.138 0.000 1.121 21 N HN 0.795 nan 8.380 nan 0.000 0.466 22 A N 2.688 125.515 122.820 0.011 0.000 2.915 22 A HA 0.577 4.898 4.320 0.002 0.000 0.292 22 A C 0.386 177.964 177.584 -0.010 0.000 1.632 22 A CA -0.471 51.553 52.037 -0.021 0.000 1.337 22 A CB -1.113 17.860 19.000 -0.045 0.000 1.111 22 A HN 0.775 nan 8.150 nan 0.000 0.569 23 A N 2.608 125.461 122.820 0.054 0.000 2.257 23 A HA 0.617 4.939 4.320 0.002 0.000 0.289 23 A C 0.372 178.037 177.584 0.135 0.000 1.095 23 A CA -0.379 51.736 52.037 0.130 0.000 0.836 23 A CB 0.232 19.331 19.000 0.165 0.000 1.111 23 A HN 0.938 nan 8.150 nan 0.000 0.497 24 N N -0.536 118.264 118.700 0.167 0.000 2.459 24 N HA 0.561 5.303 4.740 0.002 0.000 0.288 24 N C -2.442 173.144 175.510 0.126 0.000 1.186 24 N CA -1.773 51.405 53.050 0.213 0.000 0.917 24 N CB 0.896 39.518 38.487 0.225 0.000 1.219 24 N HN 0.208 nan 8.380 nan 0.000 0.525 25 P HA -0.025 nan 4.420 nan 0.000 0.237 25 P C 0.188 177.510 177.300 0.036 0.000 1.178 25 P CA 0.807 63.939 63.100 0.054 0.000 0.766 25 P CB 0.268 31.994 31.700 0.044 0.000 0.876 26 R N -0.873 119.657 120.500 0.049 0.000 2.300 26 R HA 0.223 4.564 4.340 0.002 0.000 0.199 26 R C 1.320 177.641 176.300 0.036 0.000 0.920 26 R CA 0.662 56.783 56.100 0.035 0.000 1.046 26 R CB -0.411 29.910 30.300 0.034 0.000 0.984 26 R HN 0.143 nan 8.270 nan 0.000 0.493 27 G N 1.917 110.745 108.800 0.046 0.000 2.198 27 G HA2 -0.267 3.695 3.960 0.002 0.000 0.260 27 G HA3 -0.267 3.695 3.960 0.002 0.000 0.260 27 G C -0.022 174.991 174.900 0.189 0.000 1.025 27 G CA 0.151 45.279 45.100 0.046 0.000 0.769 27 G HN 0.154 nan 8.290 nan 0.000 0.507 28 L N -0.391 120.925 121.223 0.154 0.000 2.332 28 L HA 0.571 4.912 4.340 0.002 0.000 0.269 28 L C -1.904 174.960 176.870 -0.012 0.000 1.016 28 L CA -2.734 52.135 54.840 0.048 0.000 0.809 28 L CB 1.567 43.613 42.059 -0.021 0.000 1.280 28 L HN -0.145 nan 8.230 nan 0.000 0.447 29 P HA 0.177 nan 4.420 nan 0.000 0.268 29 P C -0.482 176.701 177.300 -0.196 0.000 1.205 29 P CA -0.018 62.773 63.100 -0.515 0.000 0.771 29 P CB 0.870 31.986 31.700 -0.973 0.000 0.858 30 G N 1.202 109.953 108.800 -0.082 0.000 3.166 30 G HA2 0.369 4.330 3.960 0.002 0.000 0.267 30 G HA3 0.369 4.330 3.960 0.002 0.000 0.267 30 G C -1.149 173.732 174.900 -0.032 0.000 1.256 30 G CA -0.339 44.740 45.100 -0.034 0.000 0.859 30 G HN 0.311 nan 8.290 nan 0.000 0.590 31 D N -1.087 119.294 120.400 -0.032 0.000 2.478 31 D HA 0.562 5.203 4.640 0.002 0.000 0.263 31 D C 1.187 177.469 176.300 -0.029 0.000 1.153 31 D CA 1.003 54.988 54.000 -0.026 0.000 1.038 31 D CB 1.226 42.016 40.800 -0.017 0.000 1.120 31 D HN 0.938 nan 8.370 nan 0.000 0.564 32 G N -0.565 108.224 108.800 -0.018 0.000 2.574 32 G HA2 -0.329 3.632 3.960 0.002 0.000 0.286 32 G HA3 -0.329 3.632 3.960 0.002 0.000 0.286 32 G C 1.274 176.182 174.900 0.013 0.000 1.212 32 G CA 0.339 45.431 45.100 -0.015 0.000 0.979 32 G HN 0.425 nan 8.290 nan 0.000 0.557 33 V N 0.356 120.282 119.914 0.020 0.000 2.324 33 V HA -0.284 3.838 4.120 0.002 0.000 0.250 33 V C 3.148 179.307 176.094 0.108 0.000 1.060 33 V CA 3.062 65.400 62.300 0.062 0.000 1.042 33 V CB -1.049 30.811 31.823 0.062 0.000 0.650 33 V HN 1.056 nan 8.190 nan 0.000 0.450 34 C N 0.551 119.909 119.300 0.098 0.000 2.413 34 C HA -0.169 4.292 4.460 0.002 0.000 0.277 34 C C 2.942 178.060 174.990 0.214 0.000 1.265 34 C CA 1.706 60.848 59.018 0.206 0.000 1.752 34 C CB -1.069 26.767 27.740 0.160 0.000 1.998 34 C HN 0.638 nan 8.230 nan 0.000 0.489 35 K N 1.339 121.802 120.400 0.106 0.000 2.026 35 K HA -0.092 4.230 4.320 0.002 0.000 0.208 35 K C 2.115 178.782 176.600 0.111 0.000 1.048 35 K CA 2.148 58.485 56.287 0.084 0.000 0.929 35 K CB -0.789 31.729 32.500 0.030 0.000 0.713 35 K HN 0.473 nan 8.250 nan 0.000 0.439 36 A N 1.233 124.107 122.820 0.090 0.000 1.933 36 A HA -0.067 4.254 4.320 0.002 0.000 0.218 36 A C 2.444 180.089 177.584 0.101 0.000 1.175 36 A CA 1.632 53.702 52.037 0.055 0.000 0.628 36 A CB -0.567 18.456 19.000 0.038 0.000 0.814 36 A HN 0.172 nan 8.150 nan 0.000 0.444 37 V N -1.615 118.449 119.914 0.249 0.000 2.358 37 V HA -0.253 3.868 4.120 0.002 0.000 0.246 37 V C 2.323 178.729 176.094 0.520 0.000 1.047 37 V CA 1.989 64.567 62.300 0.463 0.000 1.035 37 V CB -0.987 31.142 31.823 0.509 0.000 0.658 37 V HN 0.703 nan 8.190 nan 0.000 0.452 38 Y N 1.136 121.609 120.300 0.287 0.000 2.165 38 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 38 Y C 2.631 178.514 175.900 -0.029 0.000 1.155 38 Y CA 2.230 60.297 58.100 -0.055 0.000 1.164 38 Y CB -0.156 37.983 38.460 -0.536 0.000 0.978 38 Y HN 0.127 nan 8.280 nan 0.000 0.513 39 K N -0.035 120.340 120.400 -0.042 0.000 2.057 39 K HA -0.244 4.077 4.320 0.002 0.000 0.207 39 K C 2.129 178.577 176.600 -0.252 0.000 1.049 39 K CA 1.856 58.056 56.287 -0.144 0.000 0.931 39 K CB -0.095 32.358 32.500 -0.078 0.000 0.714 39 K HN 0.179 nan 8.250 nan 0.000 0.440 40 K N -0.623 119.600 120.400 -0.295 0.000 2.128 40 K HA -0.045 4.276 4.320 0.002 0.000 0.202 40 K C 0.168 176.367 176.600 -0.669 0.000 1.050 40 K CA 0.763 56.679 56.287 -0.620 0.000 0.966 40 K CB 0.311 32.194 32.500 -1.028 0.000 0.759 40 K HN 0.133 nan 8.250 nan 0.000 0.454 41 W N 2.123 123.427 121.300 0.007 0.000 1.817 41 W HA 0.288 4.949 4.660 0.001 0.000 0.289 41 W C -2.099 174.481 176.519 0.102 0.000 0.841 41 W CA -1.997 55.379 57.345 0.051 0.000 2.216 41 W CB 0.908 30.433 29.460 0.108 0.000 2.396 41 W HN 0.079 nan 8.180 nan 0.000 0.421 42 P HA -0.225 nan 4.420 nan 0.000 0.218 42 P C 1.018 178.433 177.300 0.191 0.000 1.148 42 P CA 1.986 64.979 63.100 -0.177 0.000 0.822 42 P CB 0.365 31.760 31.700 -0.509 0.000 0.784 43 E N 0.888 121.195 120.200 0.180 0.000 2.209 43 E HA -0.150 4.201 4.350 0.002 0.000 0.196 43 E C 2.036 178.780 176.600 0.240 0.000 0.993 43 E CA 1.586 58.100 56.400 0.189 0.000 0.819 43 E CB -1.538 28.250 29.700 0.146 0.000 0.745 43 E HN 0.404 nan 8.360 nan 0.000 0.477 44 S N -0.177 115.709 115.700 0.310 0.000 2.547 44 S HA -0.054 4.417 4.470 0.002 0.000 0.235 44 S C 1.180 175.868 174.600 0.147 0.000 0.980 44 S CA 0.158 58.496 58.200 0.231 0.000 0.941 44 S CB -0.565 62.738 63.200 0.172 0.000 0.763 44 S HN 0.244 nan 8.310 nan 0.000 0.532 45 F N 1.635 121.707 119.950 0.203 0.000 2.731 45 F HA 0.376 4.904 4.527 0.001 0.000 0.304 45 F C 1.127 176.948 175.800 0.037 0.000 1.133 45 F CA -0.335 57.724 58.000 0.097 0.000 1.380 45 F CB 0.081 39.224 39.000 0.237 0.000 1.079 45 F HN 0.098 nan 8.300 nan 0.000 0.550 46 K N 1.677 122.167 120.400 0.151 0.000 2.378 46 K HA -0.006 4.316 4.320 0.002 0.000 0.288 46 K C 0.272 176.887 176.600 0.024 0.000 1.057 46 K CA 0.043 56.385 56.287 0.091 0.000 0.971 46 K CB 0.024 32.573 32.500 0.082 0.000 0.975 46 K HN 0.118 nan 8.250 nan 0.000 0.475 47 N N 2.300 121.010 118.700 0.016 0.000 2.716 47 N HA -0.184 4.558 4.740 0.002 0.000 0.250 47 N C 0.175 175.643 175.510 -0.069 0.000 1.033 47 N CA 1.352 54.393 53.050 -0.015 0.000 0.727 47 N CB -1.326 37.158 38.487 -0.004 0.000 0.950 47 N HN 0.724 nan 8.380 nan 0.000 0.541 48 S N -2.032 113.580 115.700 -0.147 0.000 2.593 48 S HA 0.328 4.799 4.470 0.002 0.000 0.217 48 S C 0.977 175.438 174.600 -0.231 0.000 0.966 48 S CA 0.140 58.138 58.200 -0.338 0.000 0.914 48 S CB 0.406 63.035 63.200 -0.953 0.000 0.776 48 S HN 0.573 nan 8.310 nan 0.000 0.523 49 A N 1.341 124.096 122.820 -0.108 0.000 2.540 49 A HA 0.513 4.834 4.320 0.002 0.000 0.239 49 A C 0.357 177.916 177.584 -0.042 0.000 1.061 49 A CA 0.331 52.336 52.037 -0.053 0.000 0.758 49 A CB -0.047 18.942 19.000 -0.019 0.000 0.991 49 A HN 0.401 nan 8.150 nan 0.000 0.502 50 T N 3.107 117.648 114.554 -0.023 0.000 2.942 50 T HA 0.599 4.950 4.350 0.002 0.000 0.327 50 T C -3.092 171.607 174.700 -0.002 0.000 1.360 50 T CA -1.003 61.088 62.100 -0.014 0.000 1.055 50 T CB 1.491 70.349 68.868 -0.016 0.000 1.261 50 T HN 0.382 nan 8.240 nan 0.000 0.485 51 P HA 0.279 nan 4.420 nan 0.000 0.272 51 P C -0.480 176.819 177.300 -0.002 0.000 1.240 51 P CA -0.449 62.653 63.100 0.003 0.000 0.791 51 P CB 0.308 32.008 31.700 0.001 0.000 0.978 52 V N 1.157 121.074 119.914 0.004 0.000 2.720 52 V HA 0.202 4.323 4.120 0.002 0.000 0.307 52 V C 1.664 177.712 176.094 -0.077 0.000 1.071 52 V CA 1.905 64.185 62.300 -0.033 0.000 1.199 52 V CB -0.787 31.030 31.823 -0.010 0.000 0.900 52 V HN 1.041 nan 8.190 nan 0.000 0.494 53 G N 3.267 111.999 108.800 -0.114 0.000 2.141 53 G HA2 -0.187 3.774 3.960 0.002 0.000 0.242 53 G HA3 -0.187 3.774 3.960 0.002 0.000 0.242 53 G C 0.189 175.046 174.900 -0.072 0.000 0.982 53 G CA 0.391 45.421 45.100 -0.117 0.000 0.662 53 G HN 1.359 nan 8.290 nan 0.000 0.527 54 T N -2.902 111.620 114.554 -0.054 0.000 2.887 54 T HA 0.959 5.311 4.350 0.002 0.000 0.292 54 T C -0.352 174.328 174.700 -0.033 0.000 1.087 54 T CA 0.204 62.282 62.100 -0.036 0.000 1.009 54 T CB 2.449 71.303 68.868 -0.023 0.000 1.203 54 T HN 1.879 nan 8.240 nan 0.000 0.518 55 A N 0.934 123.739 122.820 -0.025 0.000 2.449 55 A HA 0.823 5.144 4.320 0.002 0.000 0.302 55 A C -0.824 176.752 177.584 -0.013 0.000 1.048 55 A CA -0.933 51.091 52.037 -0.021 0.000 0.708 55 A CB 1.674 20.653 19.000 -0.036 0.000 1.274 55 A HN 1.025 nan 8.150 nan 0.000 0.410 56 K N 1.226 121.629 120.400 0.005 0.000 2.482 56 K HA 0.584 4.906 4.320 0.002 0.000 0.251 56 K C -1.174 175.441 176.600 0.026 0.000 0.936 56 K CA -0.226 56.065 56.287 0.007 0.000 0.791 56 K CB 1.842 34.343 32.500 0.002 0.000 1.213 56 K HN 0.624 nan 8.250 nan 0.000 0.428 57 T N 2.743 117.290 114.554 -0.013 0.000 2.799 57 T HA 0.372 4.724 4.350 0.002 0.000 0.286 57 T C -0.852 173.840 174.700 -0.012 0.000 0.973 57 T CA -0.494 61.579 62.100 -0.046 0.000 1.035 57 T CB 1.117 69.933 68.868 -0.087 0.000 0.932 57 T HN 0.274 nan 8.240 nan 0.000 0.469 58 V N 5.083 124.994 119.914 -0.005 0.000 2.531 58 V HA 0.410 4.531 4.120 0.002 0.000 0.301 58 V C -0.043 176.024 176.094 -0.045 0.000 1.034 58 V CA -1.060 61.244 62.300 0.007 0.000 0.865 58 V CB 1.821 33.687 31.823 0.071 0.000 0.995 58 V HN 0.812 nan 8.190 nan 0.000 0.424 59 M N 3.013 122.593 119.600 -0.034 0.000 2.233 59 M HA 0.262 4.743 4.480 0.002 0.000 0.350 59 M C -0.243 176.065 176.300 0.014 0.000 1.176 59 M CA 0.036 55.311 55.300 -0.041 0.000 1.150 59 M CB 0.617 33.199 32.600 -0.030 0.000 1.530 59 M HN 0.615 nan 8.290 nan 0.000 0.459 60 C N 3.342 122.662 119.300 0.033 0.000 2.566 60 C HA 0.582 5.043 4.460 0.002 0.000 0.300 60 C C 1.310 176.383 174.990 0.139 0.000 1.147 60 C CA 0.075 59.166 59.018 0.122 0.000 1.644 60 C CB -1.045 26.817 27.740 0.204 0.000 1.691 60 C HN 1.158 nan 8.230 nan 0.000 0.440 61 G N 3.339 112.195 108.800 0.093 0.000 2.609 61 G HA2 -0.312 3.650 3.960 0.002 0.000 0.288 61 G HA3 -0.312 3.650 3.960 0.002 0.000 0.288 61 G C 0.866 175.805 174.900 0.065 0.000 1.211 61 G CA 0.686 45.834 45.100 0.080 0.000 0.963 61 G HN 0.619 nan 8.290 nan 0.000 0.541 62 T N -1.195 113.409 114.554 0.084 0.000 3.086 62 T HA 0.377 4.728 4.350 0.002 0.000 0.250 62 T C 0.504 175.250 174.700 0.077 0.000 1.074 62 T CA 1.078 63.218 62.100 0.065 0.000 0.988 62 T CB 0.327 69.235 68.868 0.067 0.000 0.988 62 T HN 0.610 nan 8.240 nan 0.000 0.530 63 Y N 3.759 124.031 120.300 -0.047 0.000 2.367 63 Y HA 0.417 4.968 4.550 0.002 0.000 0.342 63 Y C -2.887 172.887 175.900 -0.209 0.000 0.979 63 Y CA -3.246 54.780 58.100 -0.122 0.000 1.161 63 Y CB 1.244 39.636 38.460 -0.114 0.000 1.155 63 Y HN -0.043 nan 8.280 nan 0.000 0.503 64 P HA 0.167 nan 4.420 nan 0.000 0.286 64 P C -1.223 175.661 177.300 -0.693 0.000 1.269 64 P CA -0.132 62.654 63.100 -0.522 0.000 0.787 64 P CB 1.306 32.764 31.700 -0.403 0.000 0.920 65 V N 5.826 125.440 119.914 -0.499 0.000 2.347 65 V HA 0.302 4.424 4.120 0.002 0.000 0.280 65 V C 0.451 176.239 176.094 -0.512 0.000 1.021 65 V CA -0.461 61.495 62.300 -0.574 0.000 0.847 65 V CB 0.885 32.362 31.823 -0.576 0.000 0.990 65 V HN 0.413 nan 8.190 nan 0.000 0.444 66 I N 5.277 125.580 120.570 -0.445 0.000 2.291 66 I HA 0.273 4.444 4.170 0.002 0.000 0.292 66 I C 0.227 176.147 176.117 -0.329 0.000 1.064 66 I CA -0.269 60.852 61.300 -0.298 0.000 1.269 66 I CB 0.170 38.053 38.000 -0.196 0.000 1.418 66 I HN 0.554 nan 8.210 nan 0.000 0.485 67 H N 6.388 125.364 119.070 -0.157 0.000 2.846 67 H HA 0.433 4.990 4.556 0.002 0.000 0.278 67 H C -0.035 175.233 175.328 -0.100 0.000 1.117 67 H CA -0.354 55.608 56.048 -0.143 0.000 1.406 67 H CB 0.947 30.603 29.762 -0.177 0.000 1.445 67 H HN 0.651 nan 8.280 nan 0.000 0.469 68 A N 4.018 126.828 122.820 -0.016 0.000 2.288 68 A HA 0.401 4.723 4.320 0.002 0.000 0.320 68 A C 0.050 177.617 177.584 -0.029 0.000 1.217 68 A CA -0.693 51.314 52.037 -0.051 0.000 0.840 68 A CB 0.796 19.725 19.000 -0.118 0.000 1.179 68 A HN 0.472 nan 8.150 nan 0.000 0.504 69 V N 3.740 123.641 119.914 -0.023 0.000 2.259 69 V HA 0.439 4.560 4.120 0.002 0.000 0.267 69 V C 1.084 177.166 176.094 -0.020 0.000 1.051 69 V CA -0.084 62.230 62.300 0.024 0.000 0.830 69 V CB 0.434 32.280 31.823 0.039 0.000 1.080 69 V HN 1.043 nan 8.190 nan 0.000 0.467 70 G N 5.666 114.469 108.800 0.006 0.000 2.539 70 G HA2 0.497 4.458 3.960 0.002 0.000 0.258 70 G HA3 0.497 4.458 3.960 0.002 0.000 0.258 70 G C -2.452 172.424 174.900 -0.040 0.000 1.202 70 G CA -1.098 43.972 45.100 -0.050 0.000 0.851 70 G HN 0.488 nan 8.290 nan 0.000 0.556 71 P HA 0.048 nan 4.420 nan 0.000 0.271 71 P C -0.622 176.410 177.300 -0.445 0.000 1.218 71 P CA -0.588 62.218 63.100 -0.490 0.000 0.780 71 P CB 0.991 32.081 31.700 -1.017 0.000 0.901 72 N N 1.855 120.198 118.700 -0.595 0.000 2.406 72 N HA 0.100 4.841 4.740 0.002 0.000 0.251 72 N C 0.404 175.789 175.510 -0.208 0.000 1.069 72 N CA -0.341 52.335 53.050 -0.623 0.000 0.947 72 N CB -0.552 37.354 38.487 -0.968 0.000 1.111 72 N HN 0.169 nan 8.380 nan 0.000 0.497 73 F N 1.397 121.360 119.950 0.022 0.000 2.583 73 F HA -0.076 4.453 4.527 0.002 0.000 0.297 73 F C 2.187 178.019 175.800 0.052 0.000 1.131 73 F CA 0.534 58.579 58.000 0.075 0.000 1.467 73 F CB 0.064 39.113 39.000 0.083 0.000 1.097 73 F HN 0.479 nan 8.300 nan 0.000 0.586 74 S N -0.358 115.426 115.700 0.140 0.000 2.453 74 S HA -0.100 4.371 4.470 0.002 0.000 0.231 74 S C 1.686 176.287 174.600 0.002 0.000 1.005 74 S CA 0.827 59.071 58.200 0.072 0.000 0.949 74 S CB -0.142 63.087 63.200 0.048 0.000 0.774 74 S HN 0.397 nan 8.310 nan 0.000 0.510 75 N N -0.480 118.187 118.700 -0.055 0.000 2.414 75 N HA 0.186 4.927 4.740 0.002 0.000 0.177 75 N C -0.460 174.879 175.510 -0.284 0.000 1.062 75 N CA 0.426 53.369 53.050 -0.178 0.000 0.890 75 N CB 0.204 38.532 38.487 -0.265 0.000 1.070 75 N HN 0.331 nan 8.380 nan 0.000 0.454 76 Y N 0.568 120.791 120.300 -0.127 0.000 2.487 76 Y HA 0.328 4.879 4.550 0.002 0.000 0.337 76 Y C 0.855 176.754 175.900 -0.003 0.000 1.076 76 Y CA -1.286 56.738 58.100 -0.127 0.000 1.115 76 Y CB 1.279 39.554 38.460 -0.310 0.000 1.235 76 Y HN -0.154 nan 8.280 nan 0.000 0.468 77 S N 0.811 116.619 115.700 0.179 0.000 2.608 77 S HA 0.071 4.542 4.470 0.002 0.000 0.261 77 S C 0.885 175.663 174.600 0.297 0.000 1.314 77 S CA -0.627 57.684 58.200 0.185 0.000 0.992 77 S CB 0.819 64.093 63.200 0.124 0.000 0.935 77 S HN 0.716 nan 8.310 nan 0.000 0.564 78 E N 0.968 121.335 120.200 0.277 0.000 2.085 78 E HA -0.135 4.216 4.350 0.002 0.000 0.194 78 E C 2.207 178.977 176.600 0.283 0.000 0.994 78 E CA 1.446 58.036 56.400 0.317 0.000 0.801 78 E CB -0.785 29.000 29.700 0.141 0.000 0.743 78 E HN 0.688 nan 8.360 nan 0.000 0.453 79 S N 0.536 116.343 115.700 0.180 0.000 2.351 79 S HA -0.168 4.303 4.470 0.002 0.000 0.220 79 S C 1.781 176.457 174.600 0.126 0.000 1.035 79 S CA 1.214 59.495 58.200 0.134 0.000 1.031 79 S CB 0.030 63.288 63.200 0.096 0.000 0.928 79 S HN 0.167 nan 8.310 nan 0.000 0.433 80 E N 0.323 120.600 120.200 0.129 0.000 2.107 80 E HA -0.016 4.335 4.350 0.002 0.000 0.191 80 E C 2.275 178.846 176.600 -0.047 0.000 0.982 80 E CA 0.987 57.444 56.400 0.095 0.000 0.809 80 E CB -0.974 28.848 29.700 0.203 0.000 0.756 80 E HN 0.635 nan 8.360 nan 0.000 0.459 81 G N 1.346 110.113 108.800 -0.055 0.000 2.422 81 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 81 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 81 G C 1.366 176.177 174.900 -0.148 0.000 1.146 81 G CA 1.042 45.867 45.100 -0.459 0.000 0.769 81 G HN 0.242 nan 8.290 nan 0.000 0.547 82 D N -0.132 120.372 120.400 0.174 0.000 2.117 82 D HA -0.073 4.569 4.640 0.002 0.000 0.197 82 D C 2.638 178.920 176.300 -0.030 0.000 0.987 82 D CA 0.611 54.716 54.000 0.176 0.000 0.829 82 D CB 0.059 41.002 40.800 0.238 0.000 0.961 82 D HN 0.003 nan 8.370 nan 0.000 0.460 83 R N 0.482 120.959 120.500 -0.037 0.000 2.081 83 R HA -0.079 4.262 4.340 0.002 0.000 0.235 83 R C 2.028 178.234 176.300 -0.158 0.000 1.131 83 R CA 0.898 56.956 56.100 -0.070 0.000 0.960 83 R CB -0.547 29.730 30.300 -0.039 0.000 0.856 83 R HN 0.403 nan 8.270 nan 0.000 0.436 84 E N 0.617 120.660 120.200 -0.261 0.000 2.152 84 E HA -0.119 4.232 4.350 0.002 0.000 0.192 84 E C 2.012 178.443 176.600 -0.282 0.000 0.983 84 E CA 0.465 56.668 56.400 -0.328 0.000 0.818 84 E CB -0.241 29.093 29.700 -0.610 0.000 0.758 84 E HN 0.100 nan 8.360 nan 0.000 0.467 85 L N 1.123 122.173 121.223 -0.288 0.000 2.056 85 L HA -0.013 4.328 4.340 0.002 0.000 0.207 85 L C 2.208 178.927 176.870 -0.252 0.000 1.078 85 L CA 1.858 56.560 54.840 -0.229 0.000 0.749 85 L CB -0.895 41.096 42.059 -0.114 0.000 0.901 85 L HN 0.017 nan 8.230 nan 0.000 0.433 86 A N -0.308 122.227 122.820 -0.474 0.000 1.883 86 A HA -0.185 4.137 4.320 0.002 0.000 0.217 86 A C 2.462 180.032 177.584 -0.024 0.000 1.186 86 A CA 2.167 54.070 52.037 -0.224 0.000 0.624 86 A CB -1.267 17.674 19.000 -0.099 0.000 0.822 86 A HN 0.570 nan 8.150 nan 0.000 0.444 87 A N -0.358 122.419 122.820 -0.072 0.000 1.902 87 A HA 0.157 4.479 4.320 0.002 0.000 0.217 87 A C 2.504 180.065 177.584 -0.037 0.000 1.181 87 A CA 2.171 54.182 52.037 -0.042 0.000 0.623 87 A CB -0.986 17.973 19.000 -0.068 0.000 0.818 87 A HN 1.092 nan 8.150 nan 0.000 0.443 88 A N -1.618 121.151 122.820 -0.085 0.000 1.898 88 A HA -0.070 4.251 4.320 0.002 0.000 0.216 88 A C 2.107 179.650 177.584 -0.068 0.000 1.181 88 A CA 1.437 53.406 52.037 -0.112 0.000 0.620 88 A CB -0.773 18.107 19.000 -0.201 0.000 0.819 88 A HN 0.616 nan 8.150 nan 0.000 0.442 89 Y N -0.549 119.737 120.300 -0.024 0.000 2.242 89 Y HA -0.165 4.387 4.550 0.002 0.000 0.291 89 Y C 2.630 178.541 175.900 0.018 0.000 1.137 89 Y CA 1.517 59.623 58.100 0.011 0.000 1.181 89 Y CB -0.092 38.392 38.460 0.039 0.000 0.989 89 Y HN 0.342 nan 8.280 nan 0.000 0.527 90 R N 0.961 121.561 120.500 0.167 0.000 2.091 90 R HA -0.193 4.148 4.340 0.002 0.000 0.238 90 R C 1.780 178.118 176.300 0.063 0.000 1.136 90 R CA 2.056 58.216 56.100 0.099 0.000 0.959 90 R CB -0.208 30.133 30.300 0.068 0.000 0.856 90 R HN 0.365 nan 8.270 nan 0.000 0.437 91 E N -0.029 120.194 120.200 0.037 0.000 2.152 91 E HA -0.121 4.230 4.350 0.002 0.000 0.192 91 E C 2.071 178.678 176.600 0.012 0.000 0.983 91 E CA 1.173 57.581 56.400 0.013 0.000 0.818 91 E CB 0.073 29.768 29.700 -0.009 0.000 0.758 91 E HN 0.215 nan 8.360 nan 0.000 0.467 92 V N 1.753 121.684 119.914 0.027 0.000 2.332 92 V HA -0.300 3.822 4.120 0.002 0.000 0.248 92 V C 2.428 178.547 176.094 0.043 0.000 1.055 92 V CA 1.988 64.306 62.300 0.030 0.000 1.038 92 V CB -0.702 31.167 31.823 0.076 0.000 0.651 92 V HN 0.289 nan 8.190 nan 0.000 0.450 93 A N -0.739 122.124 122.820 0.071 0.000 1.902 93 A HA -0.238 4.083 4.320 0.002 0.000 0.217 93 A C 2.366 179.966 177.584 0.026 0.000 1.181 93 A CA 2.007 54.079 52.037 0.058 0.000 0.623 93 A CB -0.490 18.555 19.000 0.075 0.000 0.818 93 A HN 0.463 nan 8.150 nan 0.000 0.443 94 K N -0.495 119.918 120.400 0.022 0.000 2.009 94 K HA -0.197 4.124 4.320 0.002 0.000 0.210 94 K C 1.924 178.519 176.600 -0.009 0.000 1.049 94 K CA 1.678 57.969 56.287 0.006 0.000 0.929 94 K CB -0.193 32.310 32.500 0.005 0.000 0.714 94 K HN 0.396 nan 8.250 nan 0.000 0.440 95 E N 0.528 120.718 120.200 -0.016 0.000 2.058 95 E HA -0.152 4.199 4.350 0.002 0.000 0.194 95 E C 2.148 178.720 176.600 -0.046 0.000 0.997 95 E CA 0.930 57.308 56.400 -0.037 0.000 0.801 95 E CB -0.449 29.220 29.700 -0.051 0.000 0.746 95 E HN 0.117 nan 8.360 nan 0.000 0.450 96 V N 1.420 121.311 119.914 -0.037 0.000 2.469 96 V HA -0.246 3.875 4.120 0.002 0.000 0.251 96 V C 2.309 178.381 176.094 -0.037 0.000 1.064 96 V CA 2.108 64.382 62.300 -0.044 0.000 1.066 96 V CB -0.758 31.052 31.823 -0.023 0.000 0.667 96 V HN 0.298 nan 8.190 nan 0.000 0.461 97 T N -0.590 113.950 114.554 -0.023 0.000 2.737 97 T HA -0.193 4.158 4.350 0.002 0.000 0.265 97 T C 2.048 176.733 174.700 -0.025 0.000 1.038 97 T CA 1.616 63.705 62.100 -0.020 0.000 1.144 97 T CB -0.225 68.637 68.868 -0.009 0.000 0.866 97 T HN 0.407 nan 8.240 nan 0.000 0.434 98 R N 0.667 121.150 120.500 -0.028 0.000 2.115 98 R HA 0.063 4.404 4.340 0.002 0.000 0.230 98 R C 2.187 178.465 176.300 -0.037 0.000 1.111 98 R CA 0.951 57.034 56.100 -0.029 0.000 0.976 98 R CB -0.349 29.934 30.300 -0.028 0.000 0.870 98 R HN 0.360 nan 8.270 nan 0.000 0.445 99 L N -0.441 120.752 121.223 -0.050 0.000 2.291 99 L HA 0.090 4.432 4.340 0.002 0.000 0.214 99 L C 1.510 178.348 176.870 -0.054 0.000 1.120 99 L CA 0.871 55.674 54.840 -0.063 0.000 0.799 99 L CB -0.152 41.852 42.059 -0.092 0.000 0.925 99 L HN 0.589 nan 8.230 nan 0.000 0.446 100 G N 0.357 109.130 108.800 -0.044 0.000 2.155 100 G HA2 -0.278 3.683 3.960 0.002 0.000 0.257 100 G HA3 -0.278 3.683 3.960 0.002 0.000 0.257 100 G C 0.483 175.359 174.900 -0.039 0.000 0.983 100 G CA 0.296 45.374 45.100 -0.036 0.000 0.676 100 G HN 0.299 nan 8.290 nan 0.000 0.528 101 V N -2.177 117.706 119.914 -0.052 0.000 3.139 101 V HA 0.415 4.536 4.120 0.002 0.000 0.307 101 V C 1.299 177.370 176.094 -0.038 0.000 1.095 101 V CA 0.484 62.752 62.300 -0.053 0.000 1.160 101 V CB 0.952 32.726 31.823 -0.082 0.000 1.003 101 V HN 0.146 nan 8.190 nan 0.000 0.489 102 N N 1.126 119.810 118.700 -0.028 0.000 2.405 102 N HA 0.082 4.823 4.740 0.002 0.000 0.175 102 N C 0.488 175.986 175.510 -0.019 0.000 1.051 102 N CA 0.973 54.011 53.050 -0.020 0.000 0.899 102 N CB 0.421 38.903 38.487 -0.009 0.000 1.000 102 N HN 1.013 nan 8.380 nan 0.000 0.451 103 S N -1.058 114.634 115.700 -0.014 0.000 2.596 103 S HA 0.633 5.104 4.470 0.002 0.000 0.270 103 S C -1.039 173.559 174.600 -0.003 0.000 1.155 103 S CA -0.803 57.397 58.200 0.001 0.000 0.827 103 S CB 2.601 65.819 63.200 0.030 0.000 1.130 103 S HN -0.134 nan 8.310 nan 0.000 0.467 104 V N 0.064 119.992 119.914 0.023 0.000 2.891 104 V HA 0.834 4.955 4.120 0.002 0.000 0.304 104 V C -0.934 175.222 176.094 0.103 0.000 1.171 104 V CA -0.155 62.158 62.300 0.021 0.000 0.943 104 V CB 1.645 33.467 31.823 -0.002 0.000 1.037 104 V HN 1.766 nan 8.190 nan 0.000 0.427 105 A N 6.900 129.790 122.820 0.116 0.000 2.276 105 A HA 0.900 5.221 4.320 0.002 0.000 0.316 105 A C -0.730 176.954 177.584 0.166 0.000 1.229 105 A CA -0.452 51.723 52.037 0.229 0.000 0.851 105 A CB 0.822 19.903 19.000 0.134 0.000 1.165 105 A HN 1.524 nan 8.150 nan 0.000 0.513 106 I N 4.332 125.062 120.570 0.267 0.000 2.607 106 I HA 0.605 4.776 4.170 0.002 0.000 0.290 106 I C -2.725 173.543 176.117 0.251 0.000 1.129 106 I CA -2.392 59.030 61.300 0.204 0.000 1.042 106 I CB 3.156 41.277 38.000 0.202 0.000 1.242 106 I HN 0.493 nan 8.210 nan 0.000 0.421 107 P HA 0.321 nan 4.420 nan 0.000 0.283 107 P C -1.258 176.174 177.300 0.221 0.000 1.278 107 P CA -0.621 62.607 63.100 0.213 0.000 0.834 107 P CB 1.373 33.167 31.700 0.157 0.000 1.150 108 L N 1.414 122.784 121.223 0.245 0.000 2.325 108 L HA 0.260 4.601 4.340 0.002 0.000 0.284 108 L C 0.744 177.756 176.870 0.237 0.000 1.089 108 L CA -0.581 54.421 54.840 0.271 0.000 0.836 108 L CB -0.292 41.907 42.059 0.234 0.000 1.184 108 L HN 0.206 nan 8.230 nan 0.000 0.444 109 L N 3.388 124.718 121.223 0.178 0.000 2.461 109 L HA 0.073 4.415 4.340 0.002 0.000 0.272 109 L C 1.281 178.262 176.870 0.184 0.000 1.197 109 L CA 0.022 54.889 54.840 0.044 0.000 0.836 109 L CB 0.607 42.491 42.059 -0.292 0.000 1.105 109 L HN 0.810 nan 8.230 nan 0.000 0.477 110 S N -1.101 114.734 115.700 0.225 0.000 3.382 110 S HA -0.177 4.295 4.470 0.002 0.000 0.293 110 S C 0.346 175.175 174.600 0.380 0.000 1.262 110 S CA 1.184 59.615 58.200 0.386 0.000 0.969 110 S CB -1.666 61.819 63.200 0.475 0.000 1.136 110 S HN 1.000 nan 8.310 nan 0.000 0.635 111 T N -1.710 113.027 114.554 0.304 0.000 2.910 111 T HA 0.730 5.081 4.350 0.002 0.000 0.279 111 T C 1.368 176.206 174.700 0.231 0.000 0.989 111 T CA 0.347 62.641 62.100 0.324 0.000 0.968 111 T CB 1.371 70.529 68.868 0.483 0.000 1.135 111 T HN 1.520 nan 8.240 nan 0.000 0.562 112 G N 0.252 109.156 108.800 0.174 0.000 2.596 112 G HA2 -0.366 3.595 3.960 0.002 0.000 0.304 112 G HA3 -0.366 3.595 3.960 0.002 0.000 0.304 112 G C 1.200 176.173 174.900 0.122 0.000 1.189 112 G CA 2.074 47.222 45.100 0.081 0.000 0.986 112 G HN 1.956 nan 8.290 nan 0.000 0.548 113 V N -3.061 116.909 119.914 0.093 0.000 2.720 113 V HA 0.051 4.172 4.120 0.002 0.000 0.256 113 V C 2.109 178.414 176.094 0.352 0.000 1.082 113 V CA 2.616 65.001 62.300 0.143 0.000 1.101 113 V CB -0.607 31.248 31.823 0.053 0.000 0.693 113 V HN 0.721 nan 8.190 nan 0.000 0.479 114 Y N 1.377 121.752 120.300 0.125 0.000 2.485 114 Y HA 0.341 4.893 4.550 0.002 0.000 0.260 114 Y C 2.563 178.619 175.900 0.260 0.000 1.173 114 Y CA -0.271 57.925 58.100 0.160 0.000 1.252 114 Y CB -0.162 38.380 38.460 0.137 0.000 1.123 114 Y HN 0.530 nan 8.280 nan 0.000 0.524 115 S N -1.482 114.437 115.700 0.365 0.000 2.527 115 S HA 0.123 4.594 4.470 0.002 0.000 0.222 115 S C 1.822 176.564 174.600 0.235 0.000 0.985 115 S CA 0.562 58.940 58.200 0.297 0.000 0.921 115 S CB -0.452 62.875 63.200 0.211 0.000 0.772 115 S HN 0.503 nan 8.310 nan 0.000 0.529 116 G N 1.014 109.953 108.800 0.231 0.000 2.273 116 G HA2 0.091 4.052 3.960 0.002 0.000 0.280 116 G HA3 0.091 4.052 3.960 0.002 0.000 0.280 116 G C 1.045 176.013 174.900 0.114 0.000 1.047 116 G CA 0.361 45.566 45.100 0.175 0.000 0.869 116 G HN 1.834 nan 8.290 nan 0.000 0.502 117 G N -1.350 107.513 108.800 0.105 0.000 2.148 117 G HA2 -0.275 3.686 3.960 0.002 0.000 0.254 117 G HA3 -0.275 3.686 3.960 0.002 0.000 0.254 117 G C 0.287 175.226 174.900 0.066 0.000 0.981 117 G CA 1.531 46.677 45.100 0.077 0.000 0.670 117 G HN 1.299 nan 8.290 nan 0.000 0.528 118 K N 0.363 120.803 120.400 0.066 0.000 2.203 118 K HA 0.433 4.754 4.320 0.002 0.000 0.251 118 K C -1.031 175.620 176.600 0.085 0.000 0.944 118 K CA -0.864 55.449 56.287 0.042 0.000 0.829 118 K CB 1.049 33.536 32.500 -0.022 0.000 1.125 118 K HN 0.001 nan 8.250 nan 0.000 0.430 119 D N 3.049 123.509 120.400 0.099 0.000 2.338 119 D HA 0.055 4.696 4.640 0.002 0.000 0.255 119 D C -0.229 176.113 176.300 0.069 0.000 1.237 119 D CA 0.235 54.343 54.000 0.179 0.000 0.883 119 D CB 0.603 41.509 40.800 0.177 0.000 1.087 119 D HN 0.480 nan 8.370 nan 0.000 0.485 120 R N 3.772 124.329 120.500 0.094 0.000 2.586 120 R HA 0.142 4.483 4.340 0.002 0.000 0.336 120 R C 1.663 177.880 176.300 -0.139 0.000 1.060 120 R CA -0.347 55.736 56.100 -0.028 0.000 1.079 120 R CB 0.392 30.693 30.300 0.001 0.000 1.317 120 R HN 0.463 nan 8.270 nan 0.000 0.568 121 L N 0.481 121.477 121.223 -0.378 0.000 1.971 121 L HA -0.234 4.108 4.340 0.002 0.000 0.215 121 L C 1.641 178.265 176.870 -0.409 0.000 1.072 121 L CA 1.867 56.265 54.840 -0.737 0.000 0.758 121 L CB -0.236 41.090 42.059 -1.221 0.000 0.889 121 L HN 0.147 nan 8.230 nan 0.000 0.433 122 T N -0.903 113.471 114.554 -0.300 0.000 2.737 122 T HA -0.273 4.079 4.350 0.002 0.000 0.265 122 T C 1.685 176.280 174.700 -0.175 0.000 1.038 122 T CA 1.671 63.642 62.100 -0.213 0.000 1.144 122 T CB -0.216 68.557 68.868 -0.158 0.000 0.866 122 T HN 0.468 nan 8.240 nan 0.000 0.434 123 Q N 0.631 120.352 119.800 -0.132 0.000 2.030 123 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 123 Q C 2.523 178.532 176.000 0.014 0.000 0.986 123 Q CA 1.979 57.742 55.803 -0.066 0.000 0.843 123 Q CB -0.375 28.345 28.738 -0.031 0.000 0.904 123 Q HN 0.423 nan 8.270 nan 0.000 0.420 124 S N -0.307 115.416 115.700 0.038 0.000 2.368 124 S HA -0.124 4.347 4.470 0.002 0.000 0.224 124 S C 1.835 176.370 174.600 -0.108 0.000 1.029 124 S CA 1.009 59.299 58.200 0.151 0.000 0.988 124 S CB -0.305 63.011 63.200 0.195 0.000 0.838 124 S HN 0.446 nan 8.310 nan 0.000 0.462 125 L N 2.497 123.555 121.223 -0.276 0.000 2.083 125 L HA 0.005 4.346 4.340 0.002 0.000 0.209 125 L C 1.878 178.364 176.870 -0.640 0.000 1.083 125 L CA 1.722 56.221 54.840 -0.569 0.000 0.752 125 L CB -0.949 40.782 42.059 -0.546 0.000 0.899 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 N N -1.065 117.422 118.700 -0.355 0.000 2.120 126 N HA -0.178 4.563 4.740 0.002 0.000 0.188 126 N C 1.852 177.183 175.510 -0.299 0.000 1.024 126 N CA 1.303 54.202 53.050 -0.251 0.000 0.852 126 N CB -0.363 37.987 38.487 -0.227 0.000 1.003 126 N HN 0.490 nan 8.380 nan 0.000 0.424 127 H N 0.437 119.369 119.070 -0.230 0.000 2.423 127 H HA 0.010 4.567 4.556 0.002 0.000 0.297 127 H C 2.169 177.152 175.328 -0.575 0.000 1.075 127 H CA 0.419 56.328 56.048 -0.233 0.000 1.342 127 H CB -0.189 29.559 29.762 -0.023 0.000 1.395 127 H HN 0.196 nan 8.280 nan 0.000 0.530 128 L N -0.013 120.657 121.223 -0.922 0.000 2.027 128 L HA -0.182 4.160 4.340 0.002 0.000 0.206 128 L C 2.073 178.719 176.870 -0.374 0.000 1.074 128 L CA 1.170 55.375 54.840 -1.059 0.000 0.745 128 L CB -0.304 41.172 42.059 -0.971 0.000 0.898 128 L HN -0.036 nan 8.230 nan 0.000 0.433 129 F N 0.340 120.108 119.950 -0.303 0.000 2.075 129 F HA -0.213 4.315 4.527 0.002 0.000 0.297 129 F C 2.663 178.410 175.800 -0.088 0.000 1.113 129 F CA 1.735 59.592 58.000 -0.237 0.000 1.218 129 F CB -1.607 37.197 39.000 -0.326 0.000 0.984 129 F HN 0.071 nan 8.300 nan 0.000 0.472 130 T N 0.181 114.791 114.554 0.092 0.000 2.653 130 T HA -0.270 4.081 4.350 0.002 0.000 0.268 130 T C 2.239 176.990 174.700 0.085 0.000 1.035 130 T CA 1.794 63.934 62.100 0.068 0.000 1.154 130 T CB -0.794 68.099 68.868 0.043 0.000 0.862 130 T HN 0.302 nan 8.240 nan 0.000 0.441 131 A N 1.243 124.109 122.820 0.076 0.000 1.872 131 A HA 0.061 4.382 4.320 0.002 0.000 0.214 131 A C 2.207 179.862 177.584 0.118 0.000 1.187 131 A CA 1.154 53.251 52.037 0.101 0.000 0.614 131 A CB -0.418 18.664 19.000 0.136 0.000 0.826 131 A HN 0.297 nan 8.150 nan 0.000 0.442 132 M N 0.251 119.944 119.600 0.156 0.000 2.492 132 M HA -0.022 4.459 4.480 0.002 0.000 0.262 132 M C 0.779 177.196 176.300 0.196 0.000 1.090 132 M CA 0.670 56.086 55.300 0.192 0.000 1.110 132 M CB -1.380 31.396 32.600 0.294 0.000 1.407 132 M HN 0.273 nan 8.290 nan 0.000 0.470 133 D N 0.579 121.118 120.400 0.233 0.000 2.311 133 D HA -0.076 4.565 4.640 0.002 0.000 0.212 133 D C 1.502 177.851 176.300 0.082 0.000 0.972 133 D CA 1.087 55.194 54.000 0.179 0.000 0.887 133 D CB 0.004 40.890 40.800 0.143 0.000 0.915 133 D HN 0.408 nan 8.370 nan 0.000 0.497 134 S N -1.182 114.559 115.700 0.068 0.000 2.572 134 S HA 0.106 4.578 4.470 0.002 0.000 0.228 134 S C 0.744 175.357 174.600 0.023 0.000 0.963 134 S CA -0.503 57.720 58.200 0.038 0.000 0.939 134 S CB -0.089 63.134 63.200 0.037 0.000 0.804 134 S HN 0.157 nan 8.310 nan 0.000 0.480 135 T N -1.420 113.145 114.554 0.018 0.000 2.945 135 T HA 0.497 4.848 4.350 0.002 0.000 0.286 135 T C -0.027 174.654 174.700 -0.031 0.000 1.025 135 T CA -0.516 61.582 62.100 -0.004 0.000 1.039 135 T CB 1.588 70.455 68.868 -0.001 0.000 1.068 135 T HN -0.073 nan 8.240 nan 0.000 0.497 136 D N 0.527 120.906 120.400 -0.035 0.000 2.340 136 D HA 0.314 4.955 4.640 0.002 0.000 0.220 136 D C 0.678 176.941 176.300 -0.063 0.000 1.039 136 D CA -0.084 53.889 54.000 -0.046 0.000 0.866 136 D CB -0.193 40.588 40.800 -0.032 0.000 0.913 136 D HN 0.852 nan 8.370 nan 0.000 0.523 137 A N 0.154 122.932 122.820 -0.071 0.000 2.304 137 A HA 0.362 4.684 4.320 0.002 0.000 0.301 137 A C -0.184 177.332 177.584 -0.114 0.000 1.132 137 A CA -0.668 51.326 52.037 -0.072 0.000 0.819 137 A CB 0.550 19.521 19.000 -0.049 0.000 1.094 137 A HN 0.018 nan 8.150 nan 0.000 0.492 138 D N 0.975 121.325 120.400 -0.084 0.000 2.458 138 D HA 0.311 4.952 4.640 0.002 0.000 0.243 138 D C -0.343 175.917 176.300 -0.066 0.000 1.146 138 D CA 0.631 54.578 54.000 -0.089 0.000 0.877 138 D CB 0.964 41.745 40.800 -0.033 0.000 1.176 138 D HN 0.119 nan 8.370 nan 0.000 0.461 139 V N 3.113 122.969 119.914 -0.096 0.000 2.417 139 V HA 0.281 4.403 4.120 0.002 0.000 0.291 139 V C 0.172 176.329 176.094 0.106 0.000 1.024 139 V CA -0.784 61.528 62.300 0.020 0.000 0.861 139 V CB 2.047 33.895 31.823 0.043 0.000 0.985 139 V HN 0.223 nan 8.190 nan 0.000 0.436 140 V N 6.604 126.603 119.914 0.141 0.000 2.326 140 V HA 0.462 4.583 4.120 0.002 0.000 0.281 140 V C -0.078 176.106 176.094 0.150 0.000 1.015 140 V CA -0.368 61.999 62.300 0.112 0.000 0.823 140 V CB 1.445 33.342 31.823 0.122 0.000 1.009 140 V HN 0.677 nan 8.190 nan 0.000 0.436 141 I N 5.297 125.912 120.570 0.075 0.000 2.371 141 I HA 0.357 4.528 4.170 0.002 0.000 0.290 141 I C -0.591 175.525 176.117 -0.003 0.000 1.028 141 I CA -0.238 61.132 61.300 0.117 0.000 1.345 141 I CB 0.648 38.696 38.000 0.079 0.000 1.407 141 I HN 0.471 nan 8.210 nan 0.000 0.501 142 Y N 5.350 125.724 120.300 0.122 0.000 2.361 142 Y HA 0.536 5.088 4.550 0.003 0.000 0.332 142 Y C 0.476 176.462 175.900 0.142 0.000 1.101 142 Y CA -0.456 57.718 58.100 0.122 0.000 1.137 142 Y CB 1.631 40.161 38.460 0.116 0.000 1.207 142 Y HN 0.725 nan 8.280 nan 0.000 0.463 143 C N 0.925 120.376 119.300 0.252 0.000 3.340 143 C HA 0.733 5.194 4.460 0.002 0.000 0.333 143 C C 0.278 175.361 174.990 0.153 0.000 1.464 143 C CA -0.952 58.204 59.018 0.229 0.000 1.337 143 C CB 2.182 30.103 27.740 0.302 0.000 1.740 143 C HN 0.932 nan 8.230 nan 0.000 0.450 144 R N -0.101 120.444 120.500 0.076 0.000 2.435 144 R HA 0.321 4.663 4.340 0.002 0.000 0.221 144 R C -0.498 175.799 176.300 -0.004 0.000 0.885 144 R CA 0.316 56.434 56.100 0.030 0.000 1.018 144 R CB 0.019 30.314 30.300 -0.009 0.000 1.259 144 R HN 0.914 nan 8.270 nan 0.000 0.597 145 D N -0.270 120.107 120.400 -0.037 0.000 2.210 145 D HA 0.136 4.777 4.640 0.002 0.000 0.249 145 D C 0.466 176.800 176.300 0.057 0.000 1.062 145 D CA -0.086 53.885 54.000 -0.049 0.000 0.891 145 D CB 1.402 42.071 40.800 -0.218 0.000 1.186 145 D HN -0.161 nan 8.370 nan 0.000 0.432 146 K N 1.402 121.831 120.400 0.048 0.000 2.097 146 K HA -0.102 4.219 4.320 0.002 0.000 0.205 146 K C 1.468 178.132 176.600 0.106 0.000 1.050 146 K CA 1.098 57.427 56.287 0.069 0.000 0.938 146 K CB 0.157 32.683 32.500 0.044 0.000 0.718 146 K HN 0.497 nan 8.250 nan 0.000 0.442 147 E N -0.329 119.949 120.200 0.129 0.000 2.047 147 E HA -0.188 4.164 4.350 0.002 0.000 0.191 147 E C 1.665 178.424 176.600 0.266 0.000 0.987 147 E CA 1.205 57.709 56.400 0.174 0.000 0.799 147 E CB -0.108 29.703 29.700 0.185 0.000 0.752 147 E HN 0.310 nan 8.360 nan 0.000 0.449 148 W N 1.721 123.028 121.300 0.013 0.000 2.335 148 W HA -0.147 4.515 4.660 0.002 0.000 0.311 148 W C 2.254 178.780 176.519 0.010 0.000 1.213 148 W CA 1.172 58.524 57.345 0.012 0.000 1.274 148 W CB -0.741 28.730 29.460 0.018 0.000 1.148 148 W HN 0.183 nan 8.180 nan 0.000 0.498 149 E N 0.424 120.766 120.200 0.236 0.000 2.070 149 E HA -0.261 4.090 4.350 0.002 0.000 0.197 149 E C 2.059 178.707 176.600 0.080 0.000 1.004 149 E CA 1.722 58.198 56.400 0.126 0.000 0.805 149 E CB -0.163 29.593 29.700 0.093 0.000 0.744 149 E HN 0.186 nan 8.360 nan 0.000 0.451 150 K N 0.212 120.660 120.400 0.080 0.000 2.057 150 K HA -0.132 4.189 4.320 0.002 0.000 0.206 150 K C 2.260 178.877 176.600 0.028 0.000 1.050 150 K CA 1.141 57.458 56.287 0.049 0.000 0.935 150 K CB -0.045 32.484 32.500 0.049 0.000 0.715 150 K HN 0.052 nan 8.250 nan 0.000 0.439 151 K N 0.654 121.066 120.400 0.019 0.000 2.103 151 K HA -0.018 4.304 4.320 0.002 0.000 0.204 151 K C 2.121 178.693 176.600 -0.047 0.000 1.052 151 K CA 0.847 57.114 56.287 -0.032 0.000 0.945 151 K CB -0.018 32.429 32.500 -0.087 0.000 0.722 151 K HN 0.062 nan 8.250 nan 0.000 0.443 152 I N 0.179 120.725 120.570 -0.041 0.000 2.142 152 I HA -0.303 3.868 4.170 0.002 0.000 0.240 152 I C 2.514 178.647 176.117 0.028 0.000 1.078 152 I CA 1.007 62.289 61.300 -0.029 0.000 1.343 152 I CB -0.394 37.593 38.000 -0.021 0.000 1.046 152 I HN 0.136 nan 8.210 nan 0.000 0.405 153 S N 0.414 116.132 115.700 0.030 0.000 2.374 153 S HA -0.259 4.212 4.470 0.002 0.000 0.227 153 S C 1.909 176.523 174.600 0.023 0.000 1.037 153 S CA 1.873 60.093 58.200 0.033 0.000 1.024 153 S CB -0.274 62.942 63.200 0.028 0.000 0.861 153 S HN 0.439 nan 8.310 nan 0.000 0.456 154 E N 0.264 120.470 120.200 0.011 0.000 2.152 154 E HA 0.016 4.367 4.350 0.002 0.000 0.192 154 E C 2.343 178.938 176.600 -0.007 0.000 0.983 154 E CA 0.793 57.192 56.400 -0.001 0.000 0.818 154 E CB -0.234 29.462 29.700 -0.006 0.000 0.758 154 E HN 0.618 nan 8.360 nan 0.000 0.467 155 A N 1.191 124.018 122.820 0.011 0.000 1.898 155 A HA -0.142 4.179 4.320 0.002 0.000 0.216 155 A C 2.137 179.718 177.584 -0.005 0.000 1.181 155 A CA 0.868 52.925 52.037 0.034 0.000 0.620 155 A CB -0.482 18.585 19.000 0.111 0.000 0.819 155 A HN 0.111 nan 8.150 nan 0.000 0.442 156 I N -0.594 120.002 120.570 0.043 0.000 2.127 156 I HA -0.298 3.874 4.170 0.002 0.000 0.241 156 I C 2.730 178.796 176.117 -0.085 0.000 1.075 156 I CA 1.329 62.605 61.300 -0.040 0.000 1.334 156 I CB -0.445 37.599 38.000 0.073 0.000 1.040 156 I HN 0.289 nan 8.210 nan 0.000 0.405 157 Q N 0.120 119.898 119.800 -0.036 0.000 2.112 157 Q HA -0.262 4.079 4.340 0.002 0.000 0.206 157 Q C 2.156 178.119 176.000 -0.062 0.000 0.987 157 Q CA 1.863 57.643 55.803 -0.037 0.000 0.858 157 Q CB -0.552 28.174 28.738 -0.018 0.000 0.905 157 Q HN 0.559 nan 8.270 nan 0.000 0.420 158 M N -0.277 119.278 119.600 -0.075 0.000 2.686 158 M HA -0.076 4.405 4.480 0.002 0.000 0.246 158 M C 1.309 177.531 176.300 -0.130 0.000 1.096 158 M CA 0.975 56.224 55.300 -0.085 0.000 1.076 158 M CB 0.213 32.771 32.600 -0.071 0.000 1.504 158 M HN -0.000 nan 8.290 nan 0.000 0.524 159 R N -0.568 119.819 120.500 -0.189 0.000 2.221 159 R HA 0.144 4.485 4.340 0.002 0.000 0.195 159 R C 0.953 177.139 176.300 -0.190 0.000 0.956 159 R CA 1.058 56.994 56.100 -0.273 0.000 1.064 159 R CB 0.506 30.473 30.300 -0.556 0.000 1.049 159 R HN 0.425 nan 8.270 nan 0.000 0.534 160 T N 0.000 114.475 114.554 -0.131 0.000 3.816 160 T HA 0.000 4.351 4.350 0.002 0.000 0.228 160 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 160 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 160 T HN 0.000 nan 8.240 nan 0.000 0.658