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 1v7l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MITTGKVWKF GDDISTDEIT PGRYNLTKDP KELAKIAFIE VRPDFARNVR DATA SEQUENCE PGDVVVAGKN FGIGSSRESA ALALKALGIA GVIAESFGRI FYRNAINIGI DATA SEQUENCE PLLLGKTEGL KDGDLVTVNW ETGEVRKGDE ILMFEPLEDF LLEIVREGGI DATA SEQUENCE LEYIRRRGDL CIR 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 0.000 176.450 176.300 0.250 0.000 1.140 1 M CA 0.000 55.404 55.300 0.174 0.000 0.988 1 M CB 0.000 32.709 32.600 0.182 0.000 1.302 2 I N 4.262 124.943 120.570 0.184 0.000 2.465 2 I HA 0.794 4.964 4.170 0.001 0.000 0.291 2 I C -0.200 176.023 176.117 0.177 0.000 1.014 2 I CA -0.556 60.832 61.300 0.146 0.000 1.093 2 I CB 2.460 40.498 38.000 0.064 0.000 1.267 2 I HN 0.845 nan 8.210 nan 0.000 0.431 3 T N 0.513 115.196 114.554 0.215 0.000 2.916 3 T HA 0.629 4.980 4.350 0.001 0.000 0.292 3 T C -0.474 174.310 174.700 0.140 0.000 1.055 3 T CA -0.717 61.515 62.100 0.220 0.000 1.009 3 T CB 2.102 71.194 68.868 0.373 0.000 1.118 3 T HN 0.397 nan 8.240 nan 0.000 0.497 4 T N 0.810 115.434 114.554 0.117 0.000 2.848 4 T HA 0.819 5.170 4.350 0.001 0.000 0.285 4 T C -0.052 174.706 174.700 0.097 0.000 0.995 4 T CA -0.299 61.849 62.100 0.080 0.000 0.970 4 T CB 1.288 70.187 68.868 0.053 0.000 0.976 4 T HN 1.240 nan 8.240 nan 0.000 0.441 5 G N 1.692 110.547 108.800 0.091 0.000 2.488 5 G HA2 0.542 4.503 3.960 0.001 0.000 0.301 5 G HA3 0.542 4.503 3.960 0.001 0.000 0.301 5 G C -1.794 173.152 174.900 0.077 0.000 1.339 5 G CA -0.834 44.331 45.100 0.107 0.000 0.803 5 G HN 0.686 nan 8.290 nan 0.000 0.482 6 K N -0.006 120.446 120.400 0.087 0.000 2.143 6 K HA 0.619 4.940 4.320 0.001 0.000 0.272 6 K C -0.358 176.228 176.600 -0.024 0.000 1.001 6 K CA -0.539 55.730 56.287 -0.030 0.000 0.915 6 K CB 1.592 34.010 32.500 -0.136 0.000 1.047 6 K HN 0.224 nan 8.250 nan 0.000 0.458 7 V N 4.502 124.339 119.914 -0.128 0.000 2.488 7 V HA 0.115 4.236 4.120 0.001 0.000 0.277 7 V C -0.872 175.065 176.094 -0.261 0.000 1.046 7 V CA -0.234 62.025 62.300 -0.069 0.000 0.986 7 V CB 0.227 32.008 31.823 -0.070 0.000 0.989 7 V HN 0.696 nan 8.190 nan 0.000 0.475 8 W N 4.921 126.284 121.300 0.104 0.000 2.296 8 W HA 0.571 5.232 4.660 0.001 0.000 0.316 8 W C 0.138 176.638 176.519 -0.031 0.000 1.022 8 W CA -0.738 56.651 57.345 0.074 0.000 1.324 8 W CB 1.135 30.839 29.460 0.407 0.000 1.227 8 W HN 0.316 nan 8.180 nan 0.000 0.409 9 K N 3.283 123.605 120.400 -0.131 0.000 2.183 9 K HA 0.646 4.967 4.320 0.001 0.000 0.274 9 K C -1.361 174.991 176.600 -0.414 0.000 1.009 9 K CA -0.277 55.928 56.287 -0.136 0.000 0.888 9 K CB 0.531 32.963 32.500 -0.114 0.000 1.078 9 K HN 0.260 nan 8.250 nan 0.000 0.459 10 F N 0.923 120.831 119.950 -0.069 0.000 2.611 10 F HA 0.577 5.104 4.527 0.001 0.000 0.324 10 F C 1.175 176.961 175.800 -0.023 0.000 1.061 10 F CA -0.640 57.321 58.000 -0.065 0.000 0.954 10 F CB 1.996 40.950 39.000 -0.076 0.000 1.301 10 F HN 0.641 nan 8.300 nan 0.000 0.482 11 G N -0.418 108.491 108.800 0.183 0.000 2.582 11 G HA2 0.262 4.223 3.960 0.001 0.000 0.232 11 G HA3 0.262 4.223 3.960 0.001 0.000 0.232 11 G C -0.904 174.065 174.900 0.116 0.000 1.458 11 G CA -0.509 44.655 45.100 0.106 0.000 1.062 11 G HN 0.489 nan 8.290 nan 0.000 0.566 12 D N 0.108 120.552 120.400 0.072 0.000 2.348 12 D HA 0.281 4.922 4.640 0.001 0.000 0.249 12 D C -0.330 175.995 176.300 0.042 0.000 1.110 12 D CA -0.072 53.961 54.000 0.055 0.000 0.967 12 D CB 0.930 41.748 40.800 0.031 0.000 1.139 12 D HN 0.323 nan 8.370 nan 0.000 0.466 13 D N -0.026 120.385 120.400 0.018 0.000 2.772 13 D HA -0.157 4.484 4.640 0.001 0.000 0.233 13 D C -0.017 176.249 176.300 -0.056 0.000 1.143 13 D CA 0.436 54.423 54.000 -0.020 0.000 0.700 13 D CB -0.902 39.891 40.800 -0.012 0.000 1.076 13 D HN 0.282 nan 8.370 nan 0.000 0.430 14 I N 1.090 121.616 120.570 -0.075 0.000 2.587 14 I HA -0.012 4.159 4.170 0.001 0.000 0.284 14 I C 1.550 177.465 176.117 -0.336 0.000 1.134 14 I CA 0.138 61.343 61.300 -0.158 0.000 1.410 14 I CB 0.331 38.230 38.000 -0.168 0.000 1.392 14 I HN 0.066 nan 8.210 nan 0.000 0.545 15 S N 3.685 119.236 115.700 -0.248 0.000 2.632 15 S HA 0.233 4.704 4.470 0.001 0.000 0.271 15 S C 1.345 175.728 174.600 -0.362 0.000 1.260 15 S CA -0.083 57.959 58.200 -0.264 0.000 1.010 15 S CB 1.388 64.491 63.200 -0.161 0.000 0.965 15 S HN 0.735 nan 8.310 nan 0.000 0.534 16 T N -1.402 112.947 114.554 -0.342 0.000 2.881 16 T HA -0.150 4.200 4.350 0.001 0.000 0.270 16 T C 1.196 175.679 174.700 -0.362 0.000 1.068 16 T CA 1.592 63.474 62.100 -0.363 0.000 1.131 16 T CB -0.788 67.942 68.868 -0.230 0.000 0.871 16 T HN 0.754 nan 8.240 nan 0.000 0.479 17 D N 1.496 121.721 120.400 -0.292 0.000 2.178 17 D HA -0.103 4.538 4.640 0.001 0.000 0.202 17 D C 2.116 178.286 176.300 -0.217 0.000 0.974 17 D CA 0.985 54.824 54.000 -0.268 0.000 0.841 17 D CB -0.190 40.508 40.800 -0.170 0.000 0.953 17 D HN 0.618 nan 8.370 nan 0.000 0.478 18 E N -0.544 119.538 120.200 -0.196 0.000 2.216 18 E HA -0.022 4.329 4.350 0.001 0.000 0.192 18 E C 2.120 178.599 176.600 -0.200 0.000 0.988 18 E CA 0.323 56.657 56.400 -0.111 0.000 0.834 18 E CB 0.187 29.869 29.700 -0.031 0.000 0.772 18 E HN 0.463 nan 8.360 nan 0.000 0.479 19 I N 0.699 121.004 120.570 -0.442 0.000 2.233 19 I HA -0.113 4.058 4.170 0.001 0.000 0.243 19 I C 1.113 176.903 176.117 -0.545 0.000 1.093 19 I CA 0.985 61.786 61.300 -0.833 0.000 1.380 19 I CB 0.020 37.536 38.000 -0.805 0.000 1.067 19 I HN 0.046 nan 8.210 nan 0.000 0.413 20 T N -2.162 112.172 114.554 -0.367 0.000 3.226 20 T HA 0.366 4.717 4.350 0.001 0.000 0.378 20 T C -2.407 172.180 174.700 -0.187 0.000 1.380 20 T CA -1.617 60.351 62.100 -0.220 0.000 1.396 20 T CB 1.482 70.257 68.868 -0.156 0.000 1.044 20 T HN -0.138 nan 8.240 nan 0.000 0.586 21 P HA 0.193 nan 4.420 nan 0.000 0.203 21 P C 0.954 178.283 177.300 0.049 0.000 1.211 21 P CA 0.627 63.701 63.100 -0.044 0.000 0.913 21 P CB -0.097 31.592 31.700 -0.019 0.000 0.745 22 G N -0.603 108.227 108.800 0.051 0.000 2.504 22 G HA2 0.481 4.442 3.960 0.001 0.000 0.326 22 G HA3 0.481 4.442 3.960 0.001 0.000 0.326 22 G C 0.280 175.220 174.900 0.067 0.000 1.073 22 G CA 0.113 45.252 45.100 0.066 0.000 1.030 22 G HN 0.310 nan 8.290 nan 0.000 0.448 23 R N 1.303 121.855 120.500 0.086 0.000 1.778 23 R HA -0.141 4.200 4.340 0.001 0.000 0.029 23 R C 1.196 177.514 176.300 0.030 0.000 0.821 23 R CA 0.681 56.814 56.100 0.054 0.000 3.483 23 R CB -1.111 29.221 30.300 0.053 0.000 0.790 23 R HN 0.426 nan 8.270 nan 0.000 0.574 24 Y N 2.717 123.003 120.300 -0.025 0.000 2.425 24 Y HA 0.100 4.651 4.550 0.001 0.000 0.285 24 Y C -0.136 175.749 175.900 -0.025 0.000 1.170 24 Y CA 1.601 59.683 58.100 -0.030 0.000 1.304 24 Y CB -0.449 37.987 38.460 -0.042 0.000 0.972 24 Y HN 0.389 nan 8.280 nan 0.000 0.558 25 N N 3.545 122.045 118.700 -0.335 0.000 2.396 25 N HA -0.044 4.697 4.740 0.001 0.000 0.287 25 N C 0.441 175.598 175.510 -0.588 0.000 1.316 25 N CA 0.520 53.208 53.050 -0.603 0.000 0.972 25 N CB -0.024 38.332 38.487 -0.219 0.000 1.341 25 N HN 0.466 nan 8.380 nan 0.000 0.487 26 L N 0.069 120.781 121.223 -0.852 0.000 4.626 26 L HA -0.324 4.017 4.340 0.001 0.000 0.454 26 L C 0.982 177.714 176.870 -0.230 0.000 1.053 26 L CA 0.946 55.513 54.840 -0.456 0.000 0.934 26 L CB -3.057 38.840 42.059 -0.270 0.000 1.683 26 L HN 0.495 nan 8.230 nan 0.000 1.098 27 T N 1.210 115.657 114.554 -0.178 0.000 3.586 27 T HA 0.027 4.377 4.350 0.001 0.000 0.225 27 T C 1.496 176.163 174.700 -0.055 0.000 0.965 27 T CA 0.799 62.844 62.100 -0.092 0.000 1.382 27 T CB -0.072 68.756 68.868 -0.068 0.000 1.123 27 T HN 0.485 nan 8.240 nan 0.000 0.743 28 K N 2.803 123.173 120.400 -0.050 0.000 2.318 28 K HA -0.225 4.096 4.320 0.001 0.000 0.204 28 K C 0.653 177.244 176.600 -0.015 0.000 1.044 28 K CA 1.339 57.611 56.287 -0.024 0.000 0.932 28 K CB -0.295 32.190 32.500 -0.026 0.000 0.734 28 K HN 0.647 nan 8.250 nan 0.000 0.473 29 D N 1.181 121.570 120.400 -0.019 0.000 2.950 29 D HA -0.067 4.574 4.640 0.001 0.000 0.265 29 D C -1.785 174.511 176.300 -0.006 0.000 1.405 29 D CA -1.064 52.928 54.000 -0.013 0.000 0.998 29 D CB 0.853 41.645 40.800 -0.013 0.000 1.154 29 D HN 0.136 nan 8.370 nan 0.000 0.586 30 P HA -0.201 nan 4.420 nan 0.000 0.217 30 P C 1.097 178.396 177.300 -0.002 0.000 1.151 30 P CA 1.561 64.658 63.100 -0.005 0.000 0.849 30 P CB 0.203 31.896 31.700 -0.011 0.000 0.787 31 K N -0.584 119.814 120.400 -0.004 0.000 2.002 31 K HA -0.154 4.167 4.320 0.001 0.000 0.209 31 K C 2.074 178.676 176.600 0.002 0.000 1.048 31 K CA 1.154 57.440 56.287 -0.002 0.000 0.930 31 K CB -0.410 32.087 32.500 -0.004 0.000 0.714 31 K HN 0.113 nan 8.250 nan 0.000 0.438 32 E N 1.127 121.328 120.200 0.002 0.000 2.051 32 E HA -0.147 4.203 4.350 0.001 0.000 0.192 32 E C 2.154 178.763 176.600 0.015 0.000 0.991 32 E CA 1.019 57.423 56.400 0.007 0.000 0.799 32 E CB -0.267 29.434 29.700 0.002 0.000 0.748 32 E HN 0.274 nan 8.360 nan 0.000 0.449 33 L N 0.547 121.779 121.223 0.016 0.000 2.079 33 L HA -0.176 4.165 4.340 0.001 0.000 0.210 33 L C 2.486 179.370 176.870 0.024 0.000 1.081 33 L CA 1.110 55.964 54.840 0.024 0.000 0.752 33 L CB -0.502 41.572 42.059 0.025 0.000 0.896 33 L HN 0.062 nan 8.230 nan 0.000 0.433 34 A N -0.165 122.667 122.820 0.021 0.000 1.978 34 A HA -0.225 4.096 4.320 0.001 0.000 0.220 34 A C 2.194 179.801 177.584 0.038 0.000 1.170 34 A CA 1.636 53.691 52.037 0.028 0.000 0.636 34 A CB -0.306 18.700 19.000 0.010 0.000 0.810 34 A HN 0.200 nan 8.150 nan 0.000 0.448 35 K N -0.115 120.302 120.400 0.029 0.000 2.283 35 K HA -0.033 4.288 4.320 0.001 0.000 0.202 35 K C 1.280 177.911 176.600 0.053 0.000 1.048 35 K CA 1.157 57.464 56.287 0.034 0.000 0.948 35 K CB -0.065 32.449 32.500 0.024 0.000 0.742 35 K HN 0.729 nan 8.250 nan 0.000 0.458 36 I N -3.266 117.336 120.570 0.053 0.000 4.050 36 I HA 0.379 4.550 4.170 0.001 0.000 0.327 36 I C -0.141 176.004 176.117 0.046 0.000 1.473 36 I CA -0.648 60.686 61.300 0.057 0.000 1.124 36 I CB -0.833 37.193 38.000 0.043 0.000 1.129 36 I HN -0.206 nan 8.210 nan 0.000 0.428 37 A N 1.209 124.064 122.820 0.059 0.000 2.548 37 A HA 0.297 4.618 4.320 0.001 0.000 0.247 37 A C 0.357 177.977 177.584 0.061 0.000 1.067 37 A CA 0.118 52.128 52.037 -0.045 0.000 0.757 37 A CB -0.847 18.210 19.000 0.094 0.000 0.996 37 A HN 0.402 nan 8.150 nan 0.000 0.504 38 F N 0.127 120.021 119.950 -0.092 0.000 3.100 38 F HA -0.257 4.271 4.527 0.001 0.000 0.284 38 F C 1.282 177.105 175.800 0.038 0.000 0.875 38 F CA 0.838 58.790 58.000 -0.080 0.000 1.039 38 F CB -2.159 36.723 39.000 -0.196 0.000 1.111 38 F HN 0.651 nan 8.300 nan 0.000 0.575 39 I N -0.259 120.413 120.570 0.169 0.000 2.315 39 I HA -0.324 3.847 4.170 0.001 0.000 0.251 39 I C 2.062 178.257 176.117 0.129 0.000 1.125 39 I CA 2.182 63.568 61.300 0.142 0.000 1.392 39 I CB 0.013 38.067 38.000 0.089 0.000 1.065 39 I HN 0.391 nan 8.210 nan 0.000 0.424 40 E N -0.533 119.738 120.200 0.119 0.000 2.132 40 E HA -0.107 4.244 4.350 0.001 0.000 0.193 40 E C 2.163 178.836 176.600 0.121 0.000 0.951 40 E CA 1.176 57.636 56.400 0.100 0.000 0.843 40 E CB -0.007 29.734 29.700 0.069 0.000 0.807 40 E HN 0.486 nan 8.360 nan 0.000 0.467 41 V N -0.559 119.452 119.914 0.161 0.000 2.515 41 V HA 0.000 4.121 4.120 0.001 0.000 0.250 41 V C 0.979 177.168 176.094 0.158 0.000 1.058 41 V CA 1.048 63.448 62.300 0.168 0.000 1.064 41 V CB -0.141 31.822 31.823 0.233 0.000 0.675 41 V HN 0.057 nan 8.190 nan 0.000 0.461 42 R N 0.114 120.739 120.500 0.209 0.000 2.718 42 R HA 0.351 4.692 4.340 0.001 0.000 0.266 42 R C -2.402 174.038 176.300 0.233 0.000 1.776 42 R CA -1.757 54.452 56.100 0.182 0.000 1.567 42 R CB 0.826 31.207 30.300 0.135 0.000 1.336 42 R HN 0.331 nan 8.270 nan 0.000 0.619 43 P HA -0.181 nan 4.420 nan 0.000 0.220 43 P C 0.815 178.212 177.300 0.161 0.000 1.144 43 P CA 1.294 64.487 63.100 0.155 0.000 0.800 43 P CB 0.325 32.091 31.700 0.110 0.000 0.772 44 D N -1.800 118.714 120.400 0.191 0.000 2.323 44 D HA -0.127 4.514 4.640 0.001 0.000 0.209 44 D C 1.799 178.199 176.300 0.167 0.000 0.973 44 D CA 0.194 54.314 54.000 0.201 0.000 0.874 44 D CB -1.111 39.840 40.800 0.250 0.000 0.930 44 D HN 0.165 nan 8.370 nan 0.000 0.521 45 F N 2.419 122.344 119.950 -0.043 0.000 2.026 45 F HA -0.103 4.425 4.527 0.001 0.000 0.296 45 F C 2.611 178.199 175.800 -0.354 0.000 1.133 45 F CA 2.246 59.983 58.000 -0.439 0.000 1.188 45 F CB -0.449 38.440 39.000 -0.185 0.000 0.968 45 F HN 0.035 nan 8.300 nan 0.000 0.476 46 A N 1.469 124.329 122.820 0.066 0.000 1.884 46 A HA -0.307 4.014 4.320 0.001 0.000 0.219 46 A C 2.287 179.779 177.584 -0.154 0.000 1.197 46 A CA 2.597 54.618 52.037 -0.027 0.000 0.637 46 A CB -1.073 17.996 19.000 0.116 0.000 0.827 46 A HN 0.649 nan 8.150 nan 0.000 0.450 47 R N -1.491 118.960 120.500 -0.082 0.000 2.240 47 R HA 0.082 4.423 4.340 0.001 0.000 0.203 47 R C 0.713 176.972 176.300 -0.067 0.000 1.011 47 R CA 1.255 57.321 56.100 -0.057 0.000 1.007 47 R CB -0.313 29.987 30.300 -0.001 0.000 0.911 47 R HN 0.466 nan 8.270 nan 0.000 0.468 48 N N 0.854 119.492 118.700 -0.103 0.000 2.282 48 N HA 0.083 4.824 4.740 0.001 0.000 0.185 48 N C -0.040 175.464 175.510 -0.009 0.000 1.099 48 N CA 0.048 53.109 53.050 0.018 0.000 0.878 48 N CB 0.846 39.477 38.487 0.239 0.000 0.993 48 N HN -0.067 nan 8.380 nan 0.000 0.481 49 V N 2.856 122.518 119.914 -0.421 0.000 2.740 49 V HA 0.057 4.178 4.120 0.001 0.000 0.303 49 V C 0.567 176.570 176.094 -0.152 0.000 1.054 49 V CA 0.205 62.226 62.300 -0.465 0.000 1.106 49 V CB 0.697 31.824 31.823 -1.160 0.000 0.957 49 V HN 0.111 nan 8.190 nan 0.000 0.486 50 R N 3.771 124.275 120.500 0.008 0.000 2.854 50 R HA 0.473 4.814 4.340 0.001 0.000 0.271 50 R C -2.795 173.527 176.300 0.038 0.000 0.996 50 R CA -2.675 53.439 56.100 0.023 0.000 0.961 50 R CB 1.335 31.672 30.300 0.062 0.000 1.182 50 R HN 0.342 nan 8.270 nan 0.000 0.479 51 P HA 0.043 nan 4.420 nan 0.000 0.262 51 P C 0.617 177.959 177.300 0.070 0.000 1.182 51 P CA 1.242 64.363 63.100 0.035 0.000 0.761 51 P CB 0.452 32.164 31.700 0.022 0.000 0.795 52 G N 1.949 110.804 108.800 0.091 0.000 2.232 52 G HA2 -0.178 3.783 3.960 0.001 0.000 0.226 52 G HA3 -0.178 3.783 3.960 0.001 0.000 0.226 52 G C 0.065 175.078 174.900 0.189 0.000 0.996 52 G CA -0.356 44.824 45.100 0.135 0.000 0.626 52 G HN 0.485 nan 8.290 nan 0.000 0.509 53 D N 0.466 120.988 120.400 0.202 0.000 2.368 53 D HA 0.475 5.116 4.640 0.001 0.000 0.240 53 D C 0.836 177.346 176.300 0.350 0.000 1.169 53 D CA 0.842 55.029 54.000 0.310 0.000 0.906 53 D CB 1.789 42.860 40.800 0.451 0.000 1.187 53 D HN 1.040 nan 8.370 nan 0.000 0.435 54 V N -1.240 118.923 119.914 0.414 0.000 2.604 54 V HA 0.552 4.673 4.120 0.001 0.000 0.305 54 V C -0.318 176.042 176.094 0.443 0.000 1.043 54 V CA -0.918 61.622 62.300 0.400 0.000 0.888 54 V CB 1.791 33.827 31.823 0.356 0.000 0.995 54 V HN 0.181 nan 8.190 nan 0.000 0.429 55 V N 5.342 125.478 119.914 0.369 0.000 2.406 55 V HA 0.480 4.601 4.120 0.001 0.000 0.272 55 V C 0.089 176.257 176.094 0.123 0.000 1.043 55 V CA -0.137 62.355 62.300 0.320 0.000 0.915 55 V CB 1.366 33.279 31.823 0.149 0.000 0.988 55 V HN 0.800 nan 8.190 nan 0.000 0.466 56 V N 4.594 124.598 119.914 0.149 0.000 2.495 56 V HA 0.936 5.057 4.120 0.001 0.000 0.298 56 V C 0.220 176.329 176.094 0.026 0.000 1.031 56 V CA -0.241 62.072 62.300 0.021 0.000 0.871 56 V CB 1.567 33.406 31.823 0.025 0.000 0.988 56 V HN 1.025 nan 8.190 nan 0.000 0.432 57 A N 2.984 125.747 122.820 -0.096 0.000 2.564 57 A HA 0.976 5.297 4.320 0.001 0.000 0.288 57 A C 0.334 177.908 177.584 -0.017 0.000 1.164 57 A CA 0.009 52.032 52.037 -0.023 0.000 0.712 57 A CB 1.417 20.351 19.000 -0.110 0.000 1.303 57 A HN 0.977 nan 8.150 nan 0.000 0.418 58 G N -0.304 108.520 108.800 0.040 0.000 3.086 58 G HA2 0.430 4.391 3.960 0.001 0.000 0.159 58 G HA3 0.430 4.391 3.960 0.001 0.000 0.159 58 G C 0.010 174.908 174.900 -0.003 0.000 1.654 58 G CA -0.439 44.676 45.100 0.024 0.000 1.078 58 G HN 0.773 nan 8.290 nan 0.000 0.558 59 K N 0.700 121.107 120.400 0.012 0.000 2.126 59 K HA 0.180 4.501 4.320 0.001 0.000 0.257 59 K C -0.212 176.395 176.600 0.010 0.000 1.007 59 K CA -0.302 55.986 56.287 0.002 0.000 0.928 59 K CB 0.445 32.952 32.500 0.012 0.000 1.013 59 K HN 0.389 nan 8.250 nan 0.000 0.473 60 N N 1.153 119.858 118.700 0.008 0.000 2.714 60 N HA -0.248 4.493 4.740 0.001 0.000 0.252 60 N C -0.764 174.751 175.510 0.008 0.000 1.014 60 N CA 0.734 53.797 53.050 0.021 0.000 0.735 60 N CB -1.403 37.089 38.487 0.008 0.000 0.924 60 N HN 0.464 nan 8.380 nan 0.000 0.540 61 F N 1.047 120.903 119.950 -0.156 0.000 2.504 61 F HA 0.391 4.919 4.527 0.002 0.000 0.369 61 F C 1.506 177.211 175.800 -0.159 0.000 1.082 61 F CA 0.981 58.861 58.000 -0.201 0.000 1.216 61 F CB 0.330 39.138 39.000 -0.321 0.000 1.108 61 F HN 0.351 nan 8.300 nan 0.000 0.554 62 G N 6.099 114.246 108.800 -1.088 0.000 2.132 62 G HA2 -0.251 3.710 3.960 0.001 0.000 0.228 62 G HA3 -0.251 3.710 3.960 0.001 0.000 0.228 62 G C 0.159 174.902 174.900 -0.261 0.000 1.000 62 G CA -0.025 44.549 45.100 -0.877 0.000 0.693 62 G HN 1.028 nan 8.290 nan 0.000 0.515 63 I N -1.597 118.853 120.570 -0.200 0.000 3.138 63 I HA 0.695 4.865 4.170 0.001 0.000 0.288 63 I C 1.200 177.258 176.117 -0.099 0.000 1.148 63 I CA 0.026 61.279 61.300 -0.079 0.000 1.315 63 I CB 0.943 38.910 38.000 -0.055 0.000 1.426 63 I HN 1.616 nan 8.210 nan 0.000 0.615 64 G N 2.021 110.789 108.800 -0.053 0.000 2.466 64 G HA2 -0.129 3.832 3.960 0.001 0.000 0.316 64 G HA3 -0.129 3.832 3.960 0.001 0.000 0.316 64 G C -0.422 174.454 174.900 -0.041 0.000 1.270 64 G CA -0.347 44.718 45.100 -0.059 0.000 0.982 64 G HN 0.936 nan 8.290 nan 0.000 0.506 65 S N -0.784 114.887 115.700 -0.049 0.000 2.553 65 S HA 0.271 4.742 4.470 0.001 0.000 0.293 65 S C 1.349 175.937 174.600 -0.019 0.000 1.296 65 S CA 0.897 59.080 58.200 -0.028 0.000 1.046 65 S CB 1.176 64.356 63.200 -0.033 0.000 0.810 65 S HN 1.720 nan 8.310 nan 0.000 0.505 66 S N 2.313 118.020 115.700 0.012 0.000 3.456 66 S HA 0.093 4.564 4.470 0.001 0.000 0.229 66 S C 0.210 174.835 174.600 0.041 0.000 1.416 66 S CA -0.836 57.378 58.200 0.025 0.000 1.197 66 S CB -0.647 62.569 63.200 0.027 0.000 1.201 66 S HN 0.511 nan 8.310 nan 0.000 0.479 67 R N 1.714 122.227 120.500 0.022 0.000 2.196 67 R HA 0.281 4.622 4.340 0.001 0.000 0.340 67 R C 1.072 177.406 176.300 0.057 0.000 1.043 67 R CA -0.522 55.628 56.100 0.083 0.000 0.883 67 R CB 0.362 30.628 30.300 -0.057 0.000 1.078 67 R HN 0.456 nan 8.270 nan 0.000 0.462 68 E N 2.193 122.438 120.200 0.076 0.000 2.478 68 E HA -0.170 4.181 4.350 0.001 0.000 0.198 68 E C 0.758 177.383 176.600 0.042 0.000 1.046 68 E CA 1.110 57.524 56.400 0.024 0.000 0.870 68 E CB 0.102 29.802 29.700 -0.000 0.000 0.818 68 E HN 0.697 nan 8.360 nan 0.000 0.527 69 S N 1.383 117.158 115.700 0.126 0.000 2.399 69 S HA -0.121 4.350 4.470 0.001 0.000 0.231 69 S C 2.251 176.875 174.600 0.040 0.000 1.022 69 S CA 0.824 59.108 58.200 0.141 0.000 0.983 69 S CB -0.265 63.191 63.200 0.426 0.000 0.803 69 S HN 0.417 nan 8.310 nan 0.000 0.480 70 A N 2.660 125.469 122.820 -0.017 0.000 1.851 70 A HA 0.177 4.497 4.320 0.001 0.000 0.216 70 A C 2.647 180.266 177.584 0.058 0.000 1.195 70 A CA 2.178 54.188 52.037 -0.045 0.000 0.622 70 A CB -1.705 17.281 19.000 -0.023 0.000 0.831 70 A HN 0.964 nan 8.150 nan 0.000 0.444 71 A N -0.619 122.256 122.820 0.091 0.000 1.908 71 A HA -0.085 4.236 4.320 0.001 0.000 0.218 71 A C 2.221 179.794 177.584 -0.018 0.000 1.181 71 A CA 1.625 53.664 52.037 0.005 0.000 0.627 71 A CB -0.661 18.203 19.000 -0.226 0.000 0.818 71 A HN 0.491 nan 8.150 nan 0.000 0.445 72 L N -0.887 120.323 121.223 -0.020 0.000 2.012 72 L HA -0.232 4.109 4.340 0.001 0.000 0.210 72 L C 3.139 180.006 176.870 -0.004 0.000 1.073 72 L CA 1.151 55.981 54.840 -0.018 0.000 0.748 72 L CB -0.519 41.537 42.059 -0.005 0.000 0.891 72 L HN 0.457 nan 8.230 nan 0.000 0.431 73 A N 0.033 122.853 122.820 -0.000 0.000 1.883 73 A HA -0.198 4.122 4.320 0.001 0.000 0.217 73 A C 2.220 179.822 177.584 0.030 0.000 1.186 73 A CA 1.588 53.626 52.037 0.002 0.000 0.624 73 A CB -0.770 18.207 19.000 -0.038 0.000 0.822 73 A HN 0.378 nan 8.150 nan 0.000 0.444 74 L N -1.023 120.223 121.223 0.038 0.000 2.046 74 L HA -0.194 4.147 4.340 0.001 0.000 0.208 74 L C 2.627 179.531 176.870 0.056 0.000 1.077 74 L CA 1.839 56.739 54.840 0.100 0.000 0.747 74 L CB -0.479 41.662 42.059 0.137 0.000 0.896 74 L HN 0.366 nan 8.230 nan 0.000 0.432 75 K N 0.958 121.364 120.400 0.009 0.000 2.057 75 K HA -0.123 4.198 4.320 0.001 0.000 0.207 75 K C 2.037 178.628 176.600 -0.015 0.000 1.049 75 K CA 1.644 57.916 56.287 -0.025 0.000 0.931 75 K CB -0.428 32.041 32.500 -0.051 0.000 0.714 75 K HN 0.197 nan 8.250 nan 0.000 0.440 76 A N 0.421 123.238 122.820 -0.005 0.000 1.978 76 A HA -0.086 4.235 4.320 0.001 0.000 0.220 76 A C 2.041 179.622 177.584 -0.004 0.000 1.170 76 A CA 1.519 53.552 52.037 -0.006 0.000 0.636 76 A CB -0.601 18.399 19.000 -0.000 0.000 0.810 76 A HN 0.343 nan 8.150 nan 0.000 0.448 77 L N -1.307 119.920 121.223 0.008 0.000 2.599 77 L HA 0.168 4.509 4.340 0.001 0.000 0.230 77 L C 1.638 178.496 176.870 -0.020 0.000 1.141 77 L CA 0.511 55.344 54.840 -0.012 0.000 0.877 77 L CB -0.196 41.862 42.059 -0.002 0.000 1.009 77 L HN 0.578 nan 8.230 nan 0.000 0.447 78 G N 0.396 109.191 108.800 -0.008 0.000 2.147 78 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 78 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 78 G C 0.346 175.250 174.900 0.006 0.000 1.005 78 G CA -0.435 44.659 45.100 -0.010 0.000 0.713 78 G HN 0.135 nan 8.290 nan 0.000 0.515 79 I N 0.829 121.415 120.570 0.027 0.000 2.752 79 I HA 0.205 4.376 4.170 0.001 0.000 0.287 79 I C 1.986 178.094 176.117 -0.014 0.000 1.188 79 I CA 1.006 62.348 61.300 0.069 0.000 1.427 79 I CB 0.760 38.846 38.000 0.144 0.000 1.365 79 I HN 0.290 nan 8.210 nan 0.000 0.585 80 A N 5.188 128.020 122.820 0.020 0.000 1.930 80 A HA 0.290 4.611 4.320 0.001 0.000 0.217 80 A C 1.070 178.263 177.584 -0.651 0.000 1.175 80 A CA 1.404 53.370 52.037 -0.119 0.000 0.627 80 A CB -0.292 18.869 19.000 0.269 0.000 0.815 80 A HN 0.988 nan 8.150 nan 0.000 0.443 81 G N -3.271 105.242 108.800 -0.477 0.000 2.317 81 G HA2 0.431 4.392 3.960 0.001 0.000 0.293 81 G HA3 0.431 4.392 3.960 0.001 0.000 0.293 81 G C -1.654 173.195 174.900 -0.086 0.000 1.287 81 G CA -0.026 44.632 45.100 -0.736 0.000 0.850 81 G HN 0.610 nan 8.290 nan 0.000 0.515 82 V N 0.581 120.536 119.914 0.069 0.000 2.540 82 V HA 0.650 4.770 4.120 0.001 0.000 0.302 82 V C -0.182 176.148 176.094 0.393 0.000 1.035 82 V CA -0.590 61.852 62.300 0.236 0.000 0.873 82 V CB 1.567 33.564 31.823 0.291 0.000 0.992 82 V HN 0.652 nan 8.190 nan 0.000 0.428 83 I N 3.752 124.427 120.570 0.176 0.000 2.406 83 I HA 0.866 5.037 4.170 0.001 0.000 0.290 83 I C 0.140 176.188 176.117 -0.114 0.000 0.999 83 I CA -0.368 60.938 61.300 0.011 0.000 1.124 83 I CB 1.759 39.570 38.000 -0.314 0.000 1.289 83 I HN 0.777 nan 8.210 nan 0.000 0.441 84 A N 4.715 127.446 122.820 -0.149 0.000 2.602 84 A HA 0.502 4.822 4.320 0.001 0.000 0.290 84 A C 0.156 177.650 177.584 -0.151 0.000 1.114 84 A CA -0.566 51.273 52.037 -0.331 0.000 0.683 84 A CB 1.416 19.881 19.000 -0.891 0.000 1.281 84 A HN 0.735 nan 8.150 nan 0.000 0.416 85 E N 0.020 120.159 120.200 -0.102 0.000 2.216 85 E HA 0.077 4.428 4.350 0.001 0.000 0.192 85 E C 0.307 176.899 176.600 -0.013 0.000 0.988 85 E CA 1.291 57.692 56.400 0.002 0.000 0.834 85 E CB 0.066 29.775 29.700 0.016 0.000 0.772 85 E HN 0.749 nan 8.360 nan 0.000 0.479 86 S N -0.738 114.885 115.700 -0.127 0.000 2.578 86 S HA 0.515 4.985 4.470 0.001 0.000 0.272 86 S C -1.128 173.394 174.600 -0.130 0.000 1.145 86 S CA -1.012 57.174 58.200 -0.023 0.000 0.835 86 S CB 0.801 64.026 63.200 0.041 0.000 1.104 86 S HN 0.020 nan 8.310 nan 0.000 0.458 87 F N 0.524 120.608 119.950 0.223 0.000 2.579 87 F HA 0.758 5.286 4.527 0.001 0.000 0.324 87 F C 1.126 177.046 175.800 0.200 0.000 1.058 87 F CA -0.317 57.864 58.000 0.302 0.000 0.944 87 F CB 1.805 41.115 39.000 0.518 0.000 1.245 87 F HN 1.001 nan 8.300 nan 0.000 0.477 88 G N 1.266 110.310 108.800 0.406 0.000 2.378 88 G HA2 0.273 4.234 3.960 0.001 0.000 0.255 88 G HA3 0.273 4.234 3.960 0.001 0.000 0.255 88 G C 0.621 175.694 174.900 0.288 0.000 1.270 88 G CA -0.403 44.840 45.100 0.238 0.000 0.876 88 G HN 0.609 nan 8.290 nan 0.000 0.521 89 R N 1.985 122.582 120.500 0.162 0.000 2.113 89 R HA -0.168 4.173 4.340 0.001 0.000 0.244 89 R C 2.465 178.851 176.300 0.143 0.000 1.142 89 R CA 1.344 57.510 56.100 0.110 0.000 0.953 89 R CB -0.671 29.656 30.300 0.046 0.000 0.860 89 R HN 0.709 nan 8.270 nan 0.000 0.438 90 I N -0.707 119.939 120.570 0.126 0.000 2.252 90 I HA -0.237 3.934 4.170 0.001 0.000 0.245 90 I C 2.069 178.253 176.117 0.112 0.000 1.102 90 I CA 1.140 62.499 61.300 0.098 0.000 1.385 90 I CB -0.297 37.745 38.000 0.070 0.000 1.064 90 I HN 0.047 nan 8.210 nan 0.000 0.414 91 F N 1.141 121.127 119.950 0.060 0.000 2.102 91 F HA -0.313 4.215 4.527 0.001 0.000 0.298 91 F C 2.548 178.387 175.800 0.064 0.000 1.105 91 F CA 1.585 59.615 58.000 0.051 0.000 1.239 91 F CB -0.685 38.359 39.000 0.074 0.000 0.991 91 F HN 0.020 nan 8.300 nan 0.000 0.474 92 Y N 1.128 121.418 120.300 -0.017 0.000 2.114 92 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 92 Y C 2.845 178.574 175.900 -0.284 0.000 1.165 92 Y CA 2.502 60.468 58.100 -0.224 0.000 1.148 92 Y CB -0.664 37.762 38.460 -0.057 0.000 0.972 92 Y HN 0.090 nan 8.280 nan 0.000 0.504 93 R N 0.261 120.812 120.500 0.085 0.000 2.080 93 R HA -0.223 4.118 4.340 0.001 0.000 0.236 93 R C 2.029 178.226 176.300 -0.171 0.000 1.137 93 R CA 2.317 58.415 56.100 -0.003 0.000 0.943 93 R CB -0.535 29.785 30.300 0.034 0.000 0.846 93 R HN 0.550 nan 8.270 nan 0.000 0.431 94 N N -0.380 118.180 118.700 -0.233 0.000 2.166 94 N HA -0.162 4.579 4.740 0.001 0.000 0.186 94 N C 1.721 176.982 175.510 -0.415 0.000 1.019 94 N CA 0.975 53.855 53.050 -0.282 0.000 0.856 94 N CB -0.123 38.211 38.487 -0.254 0.000 0.993 94 N HN 0.316 nan 8.380 nan 0.000 0.426 95 A N 1.436 123.855 122.820 -0.668 0.000 1.877 95 A HA -0.124 4.197 4.320 0.001 0.000 0.216 95 A C 2.023 179.339 177.584 -0.446 0.000 1.186 95 A CA 1.025 52.677 52.037 -0.642 0.000 0.620 95 A CB -0.436 18.067 19.000 -0.828 0.000 0.822 95 A HN 0.121 nan 8.150 nan 0.000 0.443 96 I N 0.870 121.171 120.570 -0.448 0.000 2.142 96 I HA -0.216 3.955 4.170 0.001 0.000 0.240 96 I C 1.882 177.841 176.117 -0.263 0.000 1.078 96 I CA 1.451 62.538 61.300 -0.354 0.000 1.343 96 I CB -1.870 35.939 38.000 -0.319 0.000 1.046 96 I HN 0.309 nan 8.210 nan 0.000 0.405 97 N N 0.987 119.556 118.700 -0.219 0.000 2.149 97 N HA -0.162 4.578 4.740 0.001 0.000 0.188 97 N C 1.658 177.077 175.510 -0.151 0.000 1.019 97 N CA 1.173 54.127 53.050 -0.160 0.000 0.857 97 N CB -0.204 38.210 38.487 -0.121 0.000 0.997 97 N HN 0.262 nan 8.380 nan 0.000 0.426 98 I N -0.718 119.745 120.570 -0.179 0.000 3.059 98 I HA 0.084 4.255 4.170 0.001 0.000 0.270 98 I C 1.169 177.192 176.117 -0.156 0.000 1.238 98 I CA 0.574 61.784 61.300 -0.151 0.000 1.478 98 I CB -1.052 36.854 38.000 -0.157 0.000 1.097 98 I HN 0.237 nan 8.210 nan 0.000 0.455 99 G N 1.755 110.438 108.800 -0.195 0.000 2.167 99 G HA2 -0.209 3.752 3.960 0.001 0.000 0.194 99 G HA3 -0.209 3.752 3.960 0.001 0.000 0.194 99 G C 0.077 174.843 174.900 -0.223 0.000 1.027 99 G CA -0.398 44.586 45.100 -0.192 0.000 0.717 99 G HN 0.284 nan 8.290 nan 0.000 0.501 100 I N 1.478 121.886 120.570 -0.269 0.000 2.339 100 I HA 0.344 4.515 4.170 0.001 0.000 0.290 100 I C -1.996 173.902 176.117 -0.365 0.000 0.994 100 I CA -2.638 58.480 61.300 -0.303 0.000 1.191 100 I CB 1.983 39.829 38.000 -0.256 0.000 1.343 100 I HN -0.125 nan 8.210 nan 0.000 0.458 101 P HA 0.268 nan 4.420 nan 0.000 0.271 101 P C -1.086 176.024 177.300 -0.316 0.000 1.218 101 P CA -0.033 62.824 63.100 -0.404 0.000 0.780 101 P CB 0.563 31.866 31.700 -0.662 0.000 0.901 102 L N 2.241 123.415 121.223 -0.082 0.000 2.422 102 L HA 0.565 4.906 4.340 0.001 0.000 0.264 102 L C -0.437 176.623 176.870 0.316 0.000 0.984 102 L CA -0.788 54.085 54.840 0.055 0.000 0.819 102 L CB 1.796 43.628 42.059 -0.377 0.000 1.330 102 L HN 0.164 nan 8.230 nan 0.000 0.410 103 L N 3.252 124.745 121.223 0.450 0.000 2.381 103 L HA 0.628 4.969 4.340 0.001 0.000 0.268 103 L C -1.014 176.115 176.870 0.431 0.000 0.997 103 L CA -0.608 54.440 54.840 0.347 0.000 0.818 103 L CB 2.625 44.729 42.059 0.076 0.000 1.310 103 L HN 0.435 nan 8.230 nan 0.000 0.416 104 L N 1.845 123.335 121.223 0.444 0.000 2.341 104 L HA 0.931 5.272 4.340 0.001 0.000 0.278 104 L C 0.132 177.273 176.870 0.451 0.000 1.005 104 L CA -0.311 54.786 54.840 0.430 0.000 0.818 104 L CB 1.930 44.220 42.059 0.386 0.000 1.259 104 L HN 0.821 nan 8.230 nan 0.000 0.418 105 G N 1.878 110.923 108.800 0.408 0.000 2.337 105 G HA2 0.091 4.052 3.960 0.001 0.000 0.298 105 G HA3 0.091 4.052 3.960 0.001 0.000 0.298 105 G C -1.837 173.210 174.900 0.246 0.000 1.335 105 G CA -0.979 44.289 45.100 0.279 0.000 0.875 105 G HN 0.196 nan 8.290 nan 0.000 0.579 106 K N 1.069 121.496 120.400 0.046 0.000 2.416 106 K HA 0.318 4.639 4.320 0.001 0.000 0.283 106 K C 1.278 177.992 176.600 0.189 0.000 1.037 106 K CA 0.641 56.964 56.287 0.060 0.000 0.995 106 K CB 0.907 33.387 32.500 -0.032 0.000 0.938 106 K HN 0.791 nan 8.250 nan 0.000 0.475 107 T N -1.321 113.347 114.554 0.191 0.000 3.129 107 T HA 0.134 4.485 4.350 0.001 0.000 0.267 107 T C 0.893 175.658 174.700 0.108 0.000 1.018 107 T CA -0.324 61.904 62.100 0.214 0.000 0.903 107 T CB 0.212 69.163 68.868 0.139 0.000 1.067 107 T HN 0.285 nan 8.240 nan 0.000 0.549 108 E N 2.007 122.247 120.200 0.068 0.000 2.204 108 E HA 0.064 4.415 4.350 0.001 0.000 0.195 108 E C 2.171 178.788 176.600 0.028 0.000 0.990 108 E CA 1.208 57.629 56.400 0.034 0.000 0.821 108 E CB -0.684 29.026 29.700 0.016 0.000 0.750 108 E HN 0.671 nan 8.360 nan 0.000 0.477 109 G N -0.512 108.313 108.800 0.042 0.000 2.920 109 G HA2 0.088 4.049 3.960 0.001 0.000 0.208 109 G HA3 0.088 4.049 3.960 0.001 0.000 0.208 109 G C 0.117 175.040 174.900 0.038 0.000 1.159 109 G CA -0.132 44.987 45.100 0.031 0.000 0.784 109 G HN 0.072 nan 8.290 nan 0.000 0.535 110 L N 1.004 122.258 121.223 0.051 0.000 2.313 110 L HA 0.519 4.860 4.340 0.001 0.000 0.283 110 L C -0.370 176.496 176.870 -0.007 0.000 1.013 110 L CA -0.894 53.962 54.840 0.028 0.000 0.816 110 L CB 1.945 44.032 42.059 0.047 0.000 1.236 110 L HN -0.161 nan 8.230 nan 0.000 0.419 111 K N 1.258 121.636 120.400 -0.037 0.000 2.281 111 K HA 0.307 4.628 4.320 0.001 0.000 0.242 111 K C -1.145 175.389 176.600 -0.110 0.000 0.971 111 K CA -0.989 55.258 56.287 -0.066 0.000 0.834 111 K CB 2.147 34.608 32.500 -0.064 0.000 1.181 111 K HN 0.473 nan 8.250 nan 0.000 0.435 112 D N -0.437 119.876 120.400 -0.146 0.000 2.493 112 D HA 0.192 4.833 4.640 0.001 0.000 0.240 112 D C 1.082 177.228 176.300 -0.256 0.000 1.142 112 D CA 2.309 56.170 54.000 -0.230 0.000 0.872 112 D CB 0.301 40.955 40.800 -0.243 0.000 1.173 112 D HN 0.680 nan 8.370 nan 0.000 0.467 113 G N 2.927 111.509 108.800 -0.363 0.000 2.241 113 G HA2 -0.259 3.702 3.960 0.001 0.000 0.244 113 G HA3 -0.259 3.702 3.960 0.001 0.000 0.244 113 G C 0.117 174.892 174.900 -0.209 0.000 0.998 113 G CA 0.048 44.957 45.100 -0.318 0.000 0.621 113 G HN 0.617 nan 8.290 nan 0.000 0.519 114 D N 0.472 120.776 120.400 -0.160 0.000 2.423 114 D HA 0.432 5.073 4.640 0.001 0.000 0.238 114 D C 0.392 176.638 176.300 -0.090 0.000 1.142 114 D CA 0.117 54.057 54.000 -0.100 0.000 0.884 114 D CB 0.942 41.702 40.800 -0.068 0.000 1.199 114 D HN 0.102 nan 8.370 nan 0.000 0.438 115 L N 2.123 123.310 121.223 -0.059 0.000 2.282 115 L HA 0.407 4.748 4.340 0.001 0.000 0.288 115 L C -0.099 176.758 176.870 -0.022 0.000 1.033 115 L CA -0.692 54.126 54.840 -0.037 0.000 0.807 115 L CB 1.352 43.393 42.059 -0.030 0.000 1.209 115 L HN 0.199 nan 8.230 nan 0.000 0.423 116 V N -0.288 119.621 119.914 -0.009 0.000 3.007 116 V HA 0.764 4.885 4.120 0.001 0.000 0.311 116 V C -0.351 175.738 176.094 -0.009 0.000 1.120 116 V CA -0.518 61.773 62.300 -0.014 0.000 0.980 116 V CB 2.088 33.895 31.823 -0.027 0.000 1.033 116 V HN 0.627 nan 8.190 nan 0.000 0.429 117 T N 2.532 117.070 114.554 -0.028 0.000 2.791 117 T HA 0.662 5.013 4.350 0.001 0.000 0.288 117 T C -0.514 174.126 174.700 -0.100 0.000 0.999 117 T CA -0.290 61.792 62.100 -0.030 0.000 0.952 117 T CB 1.266 70.125 68.868 -0.015 0.000 0.938 117 T HN 0.751 nan 8.240 nan 0.000 0.444 118 V N 4.554 124.367 119.914 -0.169 0.000 2.417 118 V HA 0.450 4.571 4.120 0.001 0.000 0.291 118 V C 0.210 176.012 176.094 -0.486 0.000 1.024 118 V CA -1.097 60.933 62.300 -0.450 0.000 0.861 118 V CB 1.637 32.920 31.823 -0.901 0.000 0.985 118 V HN 0.739 nan 8.190 nan 0.000 0.436 119 N N 3.427 121.893 118.700 -0.389 0.000 2.500 119 N HA 0.168 4.909 4.740 0.001 0.000 0.236 119 N C 0.324 175.672 175.510 -0.269 0.000 1.022 119 N CA -0.384 52.541 53.050 -0.208 0.000 0.935 119 N CB 0.802 39.239 38.487 -0.082 0.000 1.147 119 N HN 0.715 nan 8.380 nan 0.000 0.512 120 W N 1.966 123.281 121.300 0.025 0.000 2.525 120 W HA 0.057 4.718 4.660 0.002 0.000 0.259 120 W C 1.702 178.237 176.519 0.027 0.000 1.253 120 W CA 0.029 57.386 57.345 0.020 0.000 1.262 120 W CB 0.367 29.827 29.460 0.001 0.000 1.122 120 W HN 0.554 nan 8.180 nan 0.000 0.607 121 E N -0.788 119.515 120.200 0.172 0.000 2.122 121 E HA -0.101 4.250 4.350 0.001 0.000 0.190 121 E C 2.096 178.749 176.600 0.089 0.000 0.977 121 E CA 1.687 58.161 56.400 0.124 0.000 0.820 121 E CB -0.252 29.506 29.700 0.097 0.000 0.770 121 E HN 0.278 nan 8.360 nan 0.000 0.462 122 T N -3.338 111.251 114.554 0.057 0.000 3.044 122 T HA 0.260 4.611 4.350 0.001 0.000 0.250 122 T C 1.560 176.292 174.700 0.053 0.000 1.081 122 T CA 0.481 62.609 62.100 0.048 0.000 1.040 122 T CB 0.767 69.651 68.868 0.027 0.000 0.962 122 T HN 0.244 nan 8.240 nan 0.000 0.506 123 G N 1.530 110.354 108.800 0.040 0.000 2.159 123 G HA2 -0.272 3.689 3.960 0.001 0.000 0.256 123 G HA3 -0.272 3.689 3.960 0.001 0.000 0.256 123 G C -0.180 174.774 174.900 0.090 0.000 0.977 123 G CA 0.251 45.398 45.100 0.078 0.000 0.652 123 G HN 0.856 nan 8.290 nan 0.000 0.531 124 E N 0.341 120.546 120.200 0.009 0.000 2.223 124 E HA 0.466 4.817 4.350 0.001 0.000 0.282 124 E C -0.377 176.206 176.600 -0.028 0.000 1.046 124 E CA -0.505 55.903 56.400 0.013 0.000 0.857 124 E CB 0.920 30.615 29.700 -0.009 0.000 1.055 124 E HN 0.116 nan 8.360 nan 0.000 0.409 125 V N 6.298 126.243 119.914 0.052 0.000 2.378 125 V HA 0.338 4.459 4.120 0.001 0.000 0.288 125 V C -0.131 175.975 176.094 0.019 0.000 1.016 125 V CA -0.670 61.634 62.300 0.007 0.000 0.840 125 V CB 1.446 33.328 31.823 0.099 0.000 0.994 125 V HN 0.680 nan 8.190 nan 0.000 0.431 126 R N 3.881 124.370 120.500 -0.018 0.000 2.265 126 R HA 0.527 4.868 4.340 0.001 0.000 0.319 126 R C -0.328 175.968 176.300 -0.007 0.000 1.006 126 R CA -0.596 55.498 56.100 -0.009 0.000 0.880 126 R CB 1.183 31.474 30.300 -0.015 0.000 1.077 126 R HN 0.372 nan 8.270 nan 0.000 0.454 127 K N 2.797 123.197 120.400 0.000 0.000 2.579 127 K HA 0.272 4.593 4.320 0.001 0.000 0.250 127 K C 0.234 176.831 176.600 -0.006 0.000 0.952 127 K CA 0.242 56.528 56.287 -0.003 0.000 0.857 127 K CB 1.528 34.032 32.500 0.008 0.000 1.123 127 K HN 0.740 nan 8.250 nan 0.000 0.433 128 G N 4.723 113.517 108.800 -0.010 0.000 2.611 128 G HA2 -0.384 3.577 3.960 0.001 0.000 0.301 128 G HA3 -0.384 3.577 3.960 0.001 0.000 0.301 128 G C 0.213 175.107 174.900 -0.009 0.000 1.233 128 G CA 0.814 45.908 45.100 -0.011 0.000 0.993 128 G HN 0.750 nan 8.290 nan 0.000 0.553 129 D N 1.682 122.076 120.400 -0.009 0.000 2.340 129 D HA 0.182 4.823 4.640 0.001 0.000 0.217 129 D C 0.937 177.231 176.300 -0.009 0.000 1.081 129 D CA 1.030 55.025 54.000 -0.008 0.000 0.842 129 D CB -0.208 40.587 40.800 -0.008 0.000 0.934 129 D HN 0.970 nan 8.370 nan 0.000 0.511 130 E N 0.126 120.322 120.200 -0.008 0.000 2.232 130 E HA 0.558 4.909 4.350 0.001 0.000 0.265 130 E C -0.533 176.064 176.600 -0.005 0.000 1.001 130 E CA -1.003 55.391 56.400 -0.009 0.000 0.870 130 E CB 1.812 31.506 29.700 -0.010 0.000 1.175 130 E HN 0.006 nan 8.360 nan 0.000 0.407 131 I N 1.883 122.447 120.570 -0.009 0.000 2.466 131 I HA 0.270 4.441 4.170 0.001 0.000 0.289 131 I C -0.800 175.307 176.117 -0.017 0.000 1.026 131 I CA -0.879 60.417 61.300 -0.006 0.000 1.078 131 I CB 1.544 39.537 38.000 -0.011 0.000 1.249 131 I HN 0.406 nan 8.210 nan 0.000 0.429 132 L N 6.283 127.512 121.223 0.009 0.000 2.322 132 L HA 0.560 4.901 4.340 0.001 0.000 0.281 132 L C -0.486 176.330 176.870 -0.090 0.000 1.014 132 L CA -0.713 54.091 54.840 -0.059 0.000 0.815 132 L CB 1.650 43.745 42.059 0.060 0.000 1.247 132 L HN 0.415 nan 8.230 nan 0.000 0.421 133 M N 3.113 122.544 119.600 -0.281 0.000 2.300 133 M HA 0.524 5.004 4.480 0.001 0.000 0.348 133 M C -0.801 175.215 176.300 -0.474 0.000 1.151 133 M CA -0.188 54.991 55.300 -0.202 0.000 1.046 133 M CB 1.330 33.855 32.600 -0.125 0.000 1.647 133 M HN 0.261 nan 8.290 nan 0.000 0.451 134 F N -0.162 119.783 119.950 -0.008 0.000 2.620 134 F HA 0.378 4.906 4.527 0.001 0.000 0.320 134 F C 0.464 176.292 175.800 0.046 0.000 1.069 134 F CA -0.972 57.042 58.000 0.023 0.000 0.953 134 F CB 1.249 40.262 39.000 0.022 0.000 1.322 134 F HN 0.506 nan 8.300 nan 0.000 0.479 135 E N 4.555 124.916 120.200 0.267 0.000 2.180 135 E HA 0.252 4.603 4.350 0.001 0.000 0.283 135 E C -2.542 174.196 176.600 0.231 0.000 1.061 135 E CA -1.868 54.652 56.400 0.200 0.000 0.861 135 E CB 0.938 30.745 29.700 0.179 0.000 1.056 135 E HN 0.167 nan 8.360 nan 0.000 0.407 136 P HA 0.132 nan 4.420 nan 0.000 0.279 136 P C -0.207 177.197 177.300 0.175 0.000 1.276 136 P CA -0.499 62.714 63.100 0.188 0.000 0.801 136 P CB 1.010 32.800 31.700 0.150 0.000 1.127 137 L N 0.249 121.565 121.223 0.155 0.000 2.439 137 L HA 0.118 4.459 4.340 0.001 0.000 0.269 137 L C 1.571 178.512 176.870 0.117 0.000 1.179 137 L CA -0.221 54.692 54.840 0.123 0.000 0.828 137 L CB -0.099 41.987 42.059 0.046 0.000 1.106 137 L HN 0.516 nan 8.230 nan 0.000 0.467 138 E N 1.073 121.350 120.200 0.128 0.000 2.392 138 E HA -0.008 4.343 4.350 0.001 0.000 0.256 138 E C -0.226 176.444 176.600 0.118 0.000 1.145 138 E CA -0.753 55.720 56.400 0.122 0.000 0.929 138 E CB 0.694 30.472 29.700 0.130 0.000 0.998 138 E HN 0.477 nan 8.360 nan 0.000 0.442 139 D N 0.687 121.155 120.400 0.114 0.000 2.149 139 D HA -0.222 4.419 4.640 0.001 0.000 0.194 139 D C 1.346 177.712 176.300 0.111 0.000 1.001 139 D CA 1.253 55.314 54.000 0.102 0.000 0.849 139 D CB -0.389 40.471 40.800 0.099 0.000 0.939 139 D HN 0.558 nan 8.370 nan 0.000 0.449 140 F N 1.213 121.168 119.950 0.008 0.000 2.126 140 F HA -0.166 4.362 4.527 0.001 0.000 0.299 140 F C 2.150 177.905 175.800 -0.075 0.000 1.096 140 F CA 1.254 59.245 58.000 -0.015 0.000 1.255 140 F CB -0.217 38.778 39.000 -0.009 0.000 0.997 140 F HN -0.090 nan 8.300 nan 0.000 0.479 141 L N -0.371 120.868 121.223 0.028 0.000 2.109 141 L HA -0.187 4.154 4.340 0.001 0.000 0.207 141 L C 2.477 179.242 176.870 -0.174 0.000 1.086 141 L CA 0.920 55.687 54.840 -0.121 0.000 0.760 141 L CB -0.775 41.293 42.059 0.015 0.000 0.910 141 L HN 0.230 nan 8.230 nan 0.000 0.437 142 L N -0.067 121.109 121.223 -0.078 0.000 2.079 142 L HA -0.241 4.099 4.340 0.001 0.000 0.210 142 L C 2.602 179.408 176.870 -0.107 0.000 1.081 142 L CA 1.367 56.169 54.840 -0.064 0.000 0.752 142 L CB -0.475 41.588 42.059 0.007 0.000 0.896 142 L HN 0.360 nan 8.230 nan 0.000 0.433 143 E N 0.891 121.009 120.200 -0.137 0.000 2.077 143 E HA -0.235 4.116 4.350 0.001 0.000 0.193 143 E C 2.281 178.759 176.600 -0.205 0.000 0.989 143 E CA 1.255 57.578 56.400 -0.128 0.000 0.800 143 E CB -0.028 29.609 29.700 -0.106 0.000 0.746 143 E HN 0.483 nan 8.360 nan 0.000 0.452 144 I N 0.358 120.662 120.570 -0.444 0.000 2.252 144 I HA -0.234 3.937 4.170 0.001 0.000 0.245 144 I C 2.327 178.289 176.117 -0.259 0.000 1.102 144 I CA 0.619 61.608 61.300 -0.517 0.000 1.385 144 I CB -0.112 37.473 38.000 -0.692 0.000 1.064 144 I HN 0.089 nan 8.210 nan 0.000 0.414 145 V N 0.763 120.540 119.914 -0.228 0.000 2.307 145 V HA -0.271 3.850 4.120 0.001 0.000 0.245 145 V C 2.625 178.644 176.094 -0.124 0.000 1.045 145 V CA 1.803 63.994 62.300 -0.181 0.000 1.024 145 V CB -0.777 30.933 31.823 -0.188 0.000 0.651 145 V HN 0.407 nan 8.190 nan 0.000 0.449 146 R N 0.114 120.558 120.500 -0.093 0.000 2.103 146 R HA -0.199 4.142 4.340 0.001 0.000 0.242 146 R C 2.122 178.401 176.300 -0.035 0.000 1.142 146 R CA 1.703 57.772 56.100 -0.051 0.000 0.960 146 R CB -0.123 30.162 30.300 -0.026 0.000 0.858 146 R HN 0.469 nan 8.270 nan 0.000 0.439 147 E N -1.008 119.180 120.200 -0.019 0.000 2.427 147 E HA -0.001 4.349 4.350 0.001 0.000 0.196 147 E C 0.938 177.529 176.600 -0.014 0.000 1.028 147 E CA 0.960 57.366 56.400 0.010 0.000 0.864 147 E CB 0.397 30.151 29.700 0.091 0.000 0.813 147 E HN 0.638 nan 8.360 nan 0.000 0.514 148 G N 0.008 108.779 108.800 -0.049 0.000 2.145 148 G HA2 -0.016 3.945 3.960 0.001 0.000 0.176 148 G HA3 -0.016 3.945 3.960 0.001 0.000 0.176 148 G C 0.472 175.329 174.900 -0.071 0.000 1.013 148 G CA 0.192 45.255 45.100 -0.062 0.000 0.689 148 G HN 0.700 nan 8.290 nan 0.000 0.506 149 G N -1.609 107.135 108.800 -0.093 0.000 2.484 149 G HA2 0.220 4.181 3.960 0.001 0.000 0.685 149 G HA3 0.220 4.181 3.960 0.001 0.000 0.685 149 G C 0.672 175.528 174.900 -0.074 0.000 1.294 149 G CA -0.057 44.980 45.100 -0.105 0.000 0.879 149 G HN 1.287 nan 8.290 nan 0.000 0.646 150 I N 0.336 120.847 120.570 -0.098 0.000 2.286 150 I HA -0.103 4.068 4.170 0.001 0.000 0.248 150 I C 2.477 178.630 176.117 0.061 0.000 1.115 150 I CA 1.353 62.621 61.300 -0.053 0.000 1.392 150 I CB -0.081 37.874 38.000 -0.075 0.000 1.065 150 I HN 0.569 nan 8.210 nan 0.000 0.418 151 L N 0.772 122.007 121.223 0.019 0.000 2.017 151 L HA -0.207 4.134 4.340 0.001 0.000 0.208 151 L C 2.479 179.370 176.870 0.035 0.000 1.073 151 L CA 1.952 56.807 54.840 0.026 0.000 0.745 151 L CB -1.391 40.668 42.059 -0.000 0.000 0.894 151 L HN 0.297 nan 8.230 nan 0.000 0.432 152 E N -0.818 119.398 120.200 0.026 0.000 2.118 152 E HA -0.277 4.074 4.350 0.001 0.000 0.195 152 E C 2.019 178.649 176.600 0.051 0.000 0.992 152 E CA 1.191 57.604 56.400 0.021 0.000 0.804 152 E CB -0.520 29.184 29.700 0.006 0.000 0.741 152 E HN 0.596 nan 8.360 nan 0.000 0.458 153 Y N 1.679 121.937 120.300 -0.071 0.000 2.097 153 Y HA -0.225 4.325 4.550 0.001 0.000 0.282 153 Y C 2.231 178.096 175.900 -0.057 0.000 1.152 153 Y CA 2.360 60.412 58.100 -0.080 0.000 1.136 153 Y CB -0.355 38.037 38.460 -0.114 0.000 0.975 153 Y HN 0.109 nan 8.280 nan 0.000 0.498 154 I N -1.546 119.039 120.570 0.026 0.000 2.928 154 I HA -0.012 4.158 4.170 0.001 0.000 0.266 154 I C 2.501 178.571 176.117 -0.078 0.000 1.234 154 I CA 1.009 62.259 61.300 -0.083 0.000 1.483 154 I CB -0.521 37.499 38.000 0.034 0.000 1.097 154 I HN 0.106 nan 8.210 nan 0.000 0.455 155 R N 1.811 122.284 120.500 -0.045 0.000 2.062 155 R HA -0.104 4.237 4.340 0.001 0.000 0.229 155 R C 2.611 178.873 176.300 -0.062 0.000 1.128 155 R CA 1.254 57.329 56.100 -0.041 0.000 0.960 155 R CB -0.275 30.011 30.300 -0.023 0.000 0.855 155 R HN 0.355 nan 8.270 nan 0.000 0.432 156 R N 0.465 120.919 120.500 -0.077 0.000 2.081 156 R HA -0.102 4.239 4.340 0.001 0.000 0.235 156 R C 2.242 178.474 176.300 -0.114 0.000 1.131 156 R CA 1.507 57.557 56.100 -0.084 0.000 0.960 156 R CB -0.056 30.195 30.300 -0.081 0.000 0.856 156 R HN 0.209 nan 8.270 nan 0.000 0.436 157 R N -1.354 119.037 120.500 -0.182 0.000 2.115 157 R HA -0.038 4.303 4.340 0.001 0.000 0.230 157 R C 1.404 177.632 176.300 -0.120 0.000 1.111 157 R CA 1.087 57.069 56.100 -0.196 0.000 0.976 157 R CB 0.050 30.151 30.300 -0.333 0.000 0.870 157 R HN 0.584 nan 8.270 nan 0.000 0.445 158 G N 0.303 109.046 108.800 -0.096 0.000 2.201 158 G HA2 -0.247 3.713 3.960 0.001 0.000 0.212 158 G HA3 -0.247 3.713 3.960 0.001 0.000 0.212 158 G C 0.281 175.152 174.900 -0.048 0.000 0.994 158 G CA 0.331 45.394 45.100 -0.061 0.000 0.644 158 G HN 0.352 nan 8.290 nan 0.000 0.508 159 D N 0.032 120.398 120.400 -0.056 0.000 2.218 159 D HA 0.010 4.651 4.640 0.001 0.000 0.204 159 D C 2.285 178.575 176.300 -0.016 0.000 0.976 159 D CA 1.143 55.125 54.000 -0.030 0.000 0.853 159 D CB 0.004 40.790 40.800 -0.024 0.000 0.939 159 D HN 0.392 nan 8.370 nan 0.000 0.481 160 L N 0.018 121.230 121.223 -0.019 0.000 2.201 160 L HA 0.006 4.347 4.340 0.001 0.000 0.212 160 L C 0.440 177.303 176.870 -0.011 0.000 1.105 160 L CA 1.015 55.849 54.840 -0.010 0.000 0.775 160 L CB 0.048 42.101 42.059 -0.011 0.000 0.913 160 L HN 0.030 nan 8.230 nan 0.000 0.440 161 C N 0.701 119.992 119.300 -0.016 0.000 2.298 161 C HA 0.260 4.721 4.460 0.001 0.000 0.451 161 C C 2.144 177.128 174.990 -0.011 0.000 1.028 161 C CA -0.729 58.281 59.018 -0.014 0.000 1.324 161 C CB -1.872 25.858 27.740 -0.017 0.000 1.534 161 C HN 0.476 nan 8.230 nan 0.000 0.528 162 I N 0.895 121.460 120.570 -0.008 0.000 2.202 162 I HA -0.071 4.100 4.170 0.001 0.000 0.242 162 I C 1.597 177.711 176.117 -0.005 0.000 1.091 162 I CA 1.020 62.317 61.300 -0.005 0.000 1.368 162 I CB -0.232 37.767 38.000 -0.002 0.000 1.058 162 I HN 0.697 nan 8.210 nan 0.000 0.410 163 R N 0.000 120.497 120.500 -0.005 0.000 2.786 163 R HA 0.000 4.341 4.340 0.001 0.000 0.208 163 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 163 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 163 R HN 0.000 nan 8.270 nan 0.000 0.535