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 1x0t_1_A DATA FIRST_RESID 4 DATA SEQUENCE IVKRRDWEKK EKKKIAIERI DTLFTLAERV ARYSPDLAKR YVELALEIQK DATA SEQUENCE KAKVKIPRKW KRRYCKRCHT FLIPGVNARV RLRTKRMPHV VITCLECGYI DATA SEQUENCE MRYPYL 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.041 176.117 -0.127 0.000 1.063 4 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 4 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 5 V N 2.488 122.319 119.914 -0.138 0.000 2.307 5 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 5 V C 2.425 178.376 176.094 -0.238 0.000 1.045 5 V CA 1.887 64.100 62.300 -0.146 0.000 1.024 5 V CB -0.695 31.055 31.823 -0.121 0.000 0.651 5 V HN 0.264 nan 8.190 nan 0.000 0.449 6 K N 0.075 120.258 120.400 -0.361 0.000 2.057 6 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 6 K C 2.226 178.310 176.600 -0.860 0.000 1.050 6 K CA 1.282 57.155 56.287 -0.689 0.000 0.935 6 K CB -0.463 31.531 32.500 -0.844 0.000 0.715 6 K HN 0.377 nan 8.250 nan 0.000 0.439 7 R N 1.274 121.457 120.500 -0.529 0.000 2.073 7 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 7 R C 2.258 178.512 176.300 -0.077 0.000 1.134 7 R CA 1.428 57.389 56.100 -0.231 0.000 0.952 7 R CB -0.005 30.248 30.300 -0.079 0.000 0.850 7 R HN 0.072 nan 8.270 nan 0.000 0.433 8 R N -0.075 120.367 120.500 -0.097 0.000 2.115 8 R HA -0.134 4.206 4.340 -0.001 0.000 0.230 8 R C 1.935 178.224 176.300 -0.018 0.000 1.111 8 R CA 1.606 57.686 56.100 -0.035 0.000 0.976 8 R CB -0.306 29.968 30.300 -0.042 0.000 0.870 8 R HN 0.346 nan 8.270 nan 0.000 0.445 9 D N -0.288 120.062 120.400 -0.083 0.000 2.117 9 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 9 D C 1.462 177.829 176.300 0.113 0.000 0.982 9 D CA 0.969 54.949 54.000 -0.032 0.000 0.828 9 D CB 0.045 40.776 40.800 -0.115 0.000 0.967 9 D HN 0.144 nan 8.370 nan 0.000 0.464 10 W N 1.453 122.756 121.300 0.005 0.000 2.358 10 W HA -0.016 4.643 4.660 -0.001 0.000 0.303 10 W C 2.284 178.806 176.519 0.005 0.000 1.208 10 W CA 0.696 58.044 57.345 0.005 0.000 1.274 10 W CB -1.005 28.457 29.460 0.004 0.000 1.138 10 W HN 0.229 nan 8.180 nan 0.000 0.515 11 E N 0.112 120.455 120.200 0.239 0.000 2.106 11 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 11 E C 2.045 178.703 176.600 0.096 0.000 0.984 11 E CA 1.232 57.715 56.400 0.138 0.000 0.806 11 E CB -0.300 29.460 29.700 0.099 0.000 0.750 11 E HN 0.228 nan 8.360 nan 0.000 0.458 12 K N 1.502 121.954 120.400 0.087 0.000 2.057 12 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 12 K C 1.952 178.594 176.600 0.069 0.000 1.049 12 K CA 1.269 57.594 56.287 0.063 0.000 0.931 12 K CB 0.135 32.664 32.500 0.048 0.000 0.714 12 K HN -0.083 nan 8.250 nan 0.000 0.440 13 K N 0.268 120.724 120.400 0.094 0.000 2.057 13 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 13 K C 2.100 178.739 176.600 0.066 0.000 1.049 13 K CA 1.531 57.870 56.287 0.086 0.000 0.931 13 K CB -0.052 32.519 32.500 0.118 0.000 0.714 13 K HN 0.104 nan 8.250 nan 0.000 0.440 14 E N 1.587 121.829 120.200 0.070 0.000 2.106 14 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 14 E C 1.486 178.108 176.600 0.037 0.000 0.984 14 E CA 1.511 57.937 56.400 0.043 0.000 0.806 14 E CB 0.139 29.863 29.700 0.040 0.000 0.750 14 E HN 0.138 nan 8.360 nan 0.000 0.458 15 K N 0.106 120.531 120.400 0.042 0.000 2.097 15 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 15 K C 2.177 178.796 176.600 0.032 0.000 1.049 15 K CA 1.379 57.686 56.287 0.034 0.000 0.933 15 K CB -0.054 32.466 32.500 0.034 0.000 0.717 15 K HN 0.037 nan 8.250 nan 0.000 0.442 16 K N 0.669 121.091 120.400 0.037 0.000 2.097 16 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 16 K C 2.055 178.676 176.600 0.035 0.000 1.050 16 K CA 0.842 57.151 56.287 0.036 0.000 0.938 16 K CB 0.091 32.615 32.500 0.040 0.000 0.718 16 K HN -0.044 nan 8.250 nan 0.000 0.442 17 K N 0.882 121.302 120.400 0.033 0.000 2.057 17 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 17 K C 2.035 178.651 176.600 0.027 0.000 1.049 17 K CA 0.985 57.290 56.287 0.029 0.000 0.931 17 K CB -0.217 32.296 32.500 0.022 0.000 0.714 17 K HN 0.114 nan 8.250 nan 0.000 0.440 18 I N 1.070 121.654 120.570 0.022 0.000 2.226 18 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 18 I C 2.422 178.550 176.117 0.019 0.000 1.100 18 I CA 1.173 62.484 61.300 0.017 0.000 1.374 18 I CB -1.613 36.396 38.000 0.013 0.000 1.057 18 I HN 0.002 nan 8.210 nan 0.000 0.413 19 A N 1.178 124.012 122.820 0.023 0.000 1.883 19 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 19 A C 2.398 180.003 177.584 0.034 0.000 1.186 19 A CA 1.571 53.621 52.037 0.023 0.000 0.624 19 A CB -0.830 18.186 19.000 0.026 0.000 0.822 19 A HN 0.393 nan 8.150 nan 0.000 0.444 20 I N -0.449 120.148 120.570 0.044 0.000 2.286 20 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 20 I C 2.443 178.601 176.117 0.067 0.000 1.115 20 I CA 1.152 62.490 61.300 0.063 0.000 1.392 20 I CB -0.394 37.643 38.000 0.062 0.000 1.065 20 I HN 0.327 nan 8.210 nan 0.000 0.418 21 E N 1.022 121.250 120.200 0.047 0.000 2.077 21 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 21 E C 2.304 178.920 176.600 0.028 0.000 0.989 21 E CA 1.225 57.650 56.400 0.042 0.000 0.800 21 E CB -0.237 29.478 29.700 0.024 0.000 0.746 21 E HN 0.517 nan 8.360 nan 0.000 0.452 22 R N 0.280 120.786 120.500 0.011 0.000 2.081 22 R HA -0.023 4.316 4.340 -0.001 0.000 0.235 22 R C 2.610 178.893 176.300 -0.029 0.000 1.131 22 R CA 0.955 57.044 56.100 -0.019 0.000 0.960 22 R CB -0.346 29.941 30.300 -0.022 0.000 0.856 22 R HN 0.176 nan 8.270 nan 0.000 0.436 23 I N 0.850 121.430 120.570 0.016 0.000 2.226 23 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 23 I C 2.135 178.302 176.117 0.083 0.000 1.100 23 I CA 1.586 62.920 61.300 0.055 0.000 1.374 23 I CB -0.348 37.730 38.000 0.130 0.000 1.057 23 I HN 0.179 nan 8.210 nan 0.000 0.413 24 D N 0.370 120.835 120.400 0.108 0.000 2.117 24 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 24 D C 2.023 178.337 176.300 0.023 0.000 0.987 24 D CA 1.745 55.846 54.000 0.168 0.000 0.829 24 D CB 0.111 41.066 40.800 0.259 0.000 0.961 24 D HN 0.165 nan 8.370 nan 0.000 0.460 25 T N -0.057 114.480 114.554 -0.028 0.000 2.777 25 T HA -0.064 4.285 4.350 -0.001 0.000 0.266 25 T C 2.028 176.573 174.700 -0.258 0.000 1.040 25 T CA 0.777 62.815 62.100 -0.104 0.000 1.141 25 T CB -0.276 68.535 68.868 -0.095 0.000 0.868 25 T HN 0.148 nan 8.240 nan 0.000 0.444 26 L N -0.422 120.622 121.223 -0.299 0.000 2.083 26 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 26 L C 2.221 178.737 176.870 -0.590 0.000 1.083 26 L CA 1.288 55.846 54.840 -0.470 0.000 0.752 26 L CB -0.492 41.337 42.059 -0.382 0.000 0.899 26 L HN 0.196 nan 8.230 nan 0.000 0.433 27 F N -0.297 119.260 119.950 -0.656 0.000 2.259 27 F HA -0.159 4.367 4.527 -0.002 0.000 0.298 27 F C 2.603 177.768 175.800 -1.058 0.000 1.088 27 F CA 1.376 58.771 58.000 -1.008 0.000 1.358 27 F CB -0.672 37.196 39.000 -1.888 0.000 1.040 27 F HN -0.038 nan 8.300 nan 0.000 0.505 28 T N 0.508 114.737 114.554 -0.543 0.000 2.746 28 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 28 T C 2.218 176.775 174.700 -0.238 0.000 1.039 28 T CA 1.220 63.217 62.100 -0.172 0.000 1.142 28 T CB -0.461 68.421 68.868 0.023 0.000 0.866 28 T HN 0.150 nan 8.240 nan 0.000 0.444 29 L N 0.633 121.636 121.223 -0.366 0.000 2.056 29 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 29 L C 3.034 179.710 176.870 -0.322 0.000 1.078 29 L CA 1.087 55.684 54.840 -0.406 0.000 0.749 29 L CB -0.654 40.933 42.059 -0.786 0.000 0.901 29 L HN 0.235 nan 8.230 nan 0.000 0.433 30 A N -0.076 122.512 122.820 -0.387 0.000 1.883 30 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 30 A C 2.263 179.437 177.584 -0.683 0.000 1.186 30 A CA 2.095 53.929 52.037 -0.339 0.000 0.624 30 A CB -0.592 18.179 19.000 -0.382 0.000 0.822 30 A HN 0.491 nan 8.150 nan 0.000 0.444 31 E N -0.418 119.253 120.200 -0.882 0.000 2.077 31 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 31 E C 2.239 178.672 176.600 -0.278 0.000 0.989 31 E CA 1.124 57.034 56.400 -0.816 0.000 0.800 31 E CB -0.093 29.502 29.700 -0.175 0.000 0.746 31 E HN 0.612 nan 8.360 nan 0.000 0.452 32 R N -0.119 120.280 120.500 -0.169 0.000 2.115 32 R HA -0.099 4.240 4.340 -0.001 0.000 0.230 32 R C 2.439 178.719 176.300 -0.033 0.000 1.111 32 R CA 1.452 57.513 56.100 -0.064 0.000 0.976 32 R CB -0.051 30.216 30.300 -0.055 0.000 0.870 32 R HN 0.263 nan 8.270 nan 0.000 0.445 33 V N -3.473 116.419 119.914 -0.036 0.000 3.644 33 V HA 0.324 4.443 4.120 -0.001 0.000 0.267 33 V C 1.949 178.078 176.094 0.058 0.000 1.277 33 V CA 0.772 63.098 62.300 0.044 0.000 1.096 33 V CB 0.367 32.248 31.823 0.097 0.000 0.828 33 V HN 0.144 nan 8.190 nan 0.000 0.446 34 A N 1.815 124.629 122.820 -0.011 0.000 1.892 34 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 34 A C 2.401 180.060 177.584 0.125 0.000 1.188 34 A CA 2.453 54.526 52.037 0.059 0.000 0.631 34 A CB -0.600 18.446 19.000 0.076 0.000 0.822 34 A HN 0.584 nan 8.150 nan 0.000 0.447 35 R N -2.827 117.754 120.500 0.135 0.000 2.096 35 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 35 R C 2.127 178.519 176.300 0.153 0.000 1.127 35 R CA 1.723 57.910 56.100 0.145 0.000 0.968 35 R CB -0.352 30.034 30.300 0.142 0.000 0.861 35 R HN 0.717 nan 8.270 nan 0.000 0.440 36 Y N -0.169 120.151 120.300 0.033 0.000 2.389 36 Y HA 0.153 4.707 4.550 0.007 0.000 0.292 36 Y C 0.304 176.213 175.900 0.016 0.000 1.117 36 Y CA 0.592 58.706 58.100 0.023 0.000 1.195 36 Y CB 0.932 39.401 38.460 0.016 0.000 1.076 36 Y HN -0.225 nan 8.280 nan 0.000 0.548 37 S N 2.753 118.528 115.700 0.125 0.000 2.112 37 S HA 0.216 4.685 4.470 -0.001 0.000 0.151 37 S C -2.065 172.549 174.600 0.023 0.000 1.723 37 S CA -1.015 57.206 58.200 0.035 0.000 1.263 37 S CB 0.961 64.220 63.200 0.097 0.000 1.194 37 S HN 0.231 nan 8.310 nan 0.000 0.419 38 P HA -0.143 nan 4.420 nan 0.000 0.218 38 P C 0.579 177.892 177.300 0.021 0.000 1.148 38 P CA 1.211 64.340 63.100 0.048 0.000 0.822 38 P CB 0.228 31.961 31.700 0.055 0.000 0.784 39 D N -0.218 120.173 120.400 -0.015 0.000 2.144 39 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 39 D C 2.047 178.294 176.300 -0.088 0.000 0.978 39 D CA 0.735 54.712 54.000 -0.038 0.000 0.833 39 D CB -0.633 40.139 40.800 -0.047 0.000 0.961 39 D HN 0.118 nan 8.370 nan 0.000 0.470 40 L N 1.035 122.189 121.223 -0.115 0.000 2.093 40 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 40 L C 2.146 178.840 176.870 -0.293 0.000 1.085 40 L CA 1.508 56.197 54.840 -0.251 0.000 0.755 40 L CB -0.653 41.283 42.059 -0.203 0.000 0.904 40 L HN -0.064 nan 8.230 nan 0.000 0.435 41 A N -0.533 122.234 122.820 -0.088 0.000 1.933 41 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 41 A C 2.453 180.037 177.584 0.000 0.000 1.175 41 A CA 1.936 53.972 52.037 -0.001 0.000 0.628 41 A CB -0.618 18.412 19.000 0.049 0.000 0.814 41 A HN 0.503 nan 8.150 nan 0.000 0.444 42 K N -0.365 120.040 120.400 0.007 0.000 2.097 42 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 42 K C 2.317 178.884 176.600 -0.054 0.000 1.049 42 K CA 1.482 57.787 56.287 0.030 0.000 0.933 42 K CB -0.193 32.338 32.500 0.052 0.000 0.717 42 K HN 0.463 nan 8.250 nan 0.000 0.442 43 R N -0.576 119.837 120.500 -0.145 0.000 2.081 43 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 43 R C 1.947 178.131 176.300 -0.194 0.000 1.131 43 R CA 1.671 57.652 56.100 -0.200 0.000 0.960 43 R CB -0.317 29.796 30.300 -0.311 0.000 0.856 43 R HN 0.226 nan 8.270 nan 0.000 0.436 44 Y N 0.108 120.298 120.300 -0.183 0.000 2.224 44 Y HA -0.150 4.397 4.550 -0.005 0.000 0.289 44 Y C 2.336 177.976 175.900 -0.433 0.000 1.146 44 Y CA 0.806 58.738 58.100 -0.280 0.000 1.182 44 Y CB -0.597 37.683 38.460 -0.301 0.000 0.983 44 Y HN -0.110 nan 8.280 nan 0.000 0.524 45 V N 0.142 119.884 119.914 -0.285 0.000 2.343 45 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 45 V C 2.102 177.921 176.094 -0.458 0.000 1.051 45 V CA 2.036 64.005 62.300 -0.551 0.000 1.036 45 V CB -0.475 31.176 31.823 -0.285 0.000 0.654 45 V HN 0.414 nan 8.190 nan 0.000 0.451 46 E N -0.103 119.931 120.200 -0.276 0.000 2.106 46 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 46 E C 2.245 178.731 176.600 -0.189 0.000 0.984 46 E CA 1.080 57.339 56.400 -0.236 0.000 0.806 46 E CB -0.172 29.471 29.700 -0.095 0.000 0.750 46 E HN 0.518 nan 8.360 nan 0.000 0.458 47 L N 0.577 121.706 121.223 -0.157 0.000 2.093 47 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 47 L C 2.597 179.380 176.870 -0.144 0.000 1.085 47 L CA 0.910 55.684 54.840 -0.111 0.000 0.755 47 L CB -0.449 41.579 42.059 -0.051 0.000 0.904 47 L HN 0.114 nan 8.230 nan 0.000 0.435 48 A N 0.085 122.760 122.820 -0.242 0.000 1.930 48 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 48 A C 2.221 179.716 177.584 -0.148 0.000 1.175 48 A CA 1.226 53.128 52.037 -0.226 0.000 0.627 48 A CB -0.575 18.160 19.000 -0.442 0.000 0.815 48 A HN 0.361 nan 8.150 nan 0.000 0.443 49 L N -0.734 120.360 121.223 -0.216 0.000 2.141 49 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 49 L C 2.517 179.335 176.870 -0.085 0.000 1.094 49 L CA 1.234 55.976 54.840 -0.163 0.000 0.763 49 L CB -0.530 41.363 42.059 -0.277 0.000 0.908 49 L HN 0.484 nan 8.230 nan 0.000 0.437 50 E N 0.443 120.591 120.200 -0.085 0.000 2.047 50 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 50 E C 2.305 178.889 176.600 -0.027 0.000 0.987 50 E CA 1.140 57.513 56.400 -0.045 0.000 0.799 50 E CB -0.060 29.614 29.700 -0.043 0.000 0.752 50 E HN 0.477 nan 8.360 nan 0.000 0.449 51 I N 1.313 121.863 120.570 -0.033 0.000 2.226 51 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 51 I C 2.864 178.983 176.117 0.003 0.000 1.100 51 I CA 1.237 62.529 61.300 -0.014 0.000 1.374 51 I CB -0.318 37.672 38.000 -0.018 0.000 1.057 51 I HN 0.174 nan 8.210 nan 0.000 0.413 52 Q N 1.518 121.322 119.800 0.006 0.000 2.061 52 Q HA -0.312 4.027 4.340 -0.001 0.000 0.204 52 Q C 2.172 178.189 176.000 0.027 0.000 0.984 52 Q CA 2.142 57.962 55.803 0.029 0.000 0.846 52 Q CB -0.020 28.742 28.738 0.041 0.000 0.902 52 Q HN 0.233 nan 8.270 nan 0.000 0.421 53 K N 0.453 120.863 120.400 0.018 0.000 2.057 53 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 53 K C 1.860 178.471 176.600 0.019 0.000 1.049 53 K CA 1.736 58.036 56.287 0.021 0.000 0.931 53 K CB 0.076 32.586 32.500 0.016 0.000 0.714 53 K HN 0.155 nan 8.250 nan 0.000 0.440 54 K N -0.586 119.821 120.400 0.013 0.000 2.057 54 K HA -0.009 4.310 4.320 -0.001 0.000 0.206 54 K C 1.983 178.593 176.600 0.017 0.000 1.050 54 K CA 1.267 57.562 56.287 0.012 0.000 0.935 54 K CB -0.090 32.413 32.500 0.007 0.000 0.715 54 K HN 0.206 nan 8.250 nan 0.000 0.439 55 A N 0.856 123.687 122.820 0.019 0.000 2.178 55 A HA -0.002 4.317 4.320 -0.001 0.000 0.211 55 A C -0.105 177.496 177.584 0.028 0.000 1.157 55 A CA 0.178 52.229 52.037 0.024 0.000 0.780 55 A CB 0.122 19.137 19.000 0.025 0.000 0.828 55 A HN 0.131 nan 8.150 nan 0.000 0.476 56 K N -0.825 119.594 120.400 0.030 0.000 3.239 56 K HA -0.128 4.191 4.320 -0.001 0.000 0.270 56 K C -0.172 176.452 176.600 0.039 0.000 1.049 56 K CA 1.007 57.315 56.287 0.034 0.000 0.769 56 K CB -2.994 29.524 32.500 0.030 0.000 1.305 56 K HN 1.068 nan 8.250 nan 0.000 0.469 57 V N -2.930 117.011 119.914 0.045 0.000 3.113 57 V HA 0.713 4.832 4.120 -0.001 0.000 0.316 57 V C 0.286 176.417 176.094 0.062 0.000 1.125 57 V CA -1.293 61.037 62.300 0.050 0.000 1.026 57 V CB 2.620 34.473 31.823 0.050 0.000 1.080 57 V HN 0.074 nan 8.190 nan 0.000 0.444 58 K N 1.444 121.883 120.400 0.065 0.000 2.110 58 K HA 0.603 4.923 4.320 -0.001 0.000 0.263 58 K C -0.512 176.141 176.600 0.090 0.000 0.975 58 K CA -0.533 55.801 56.287 0.077 0.000 0.895 58 K CB 2.177 34.717 32.500 0.067 0.000 1.060 58 K HN 0.698 nan 8.250 nan 0.000 0.448 59 I N 3.847 124.484 120.570 0.110 0.000 2.496 59 I HA 0.052 4.221 4.170 -0.001 0.000 0.285 59 I C -1.838 174.335 176.117 0.094 0.000 1.080 59 I CA -1.835 59.538 61.300 0.120 0.000 1.404 59 I CB 0.353 38.441 38.000 0.146 0.000 1.403 59 I HN 0.198 nan 8.210 nan 0.000 0.539 60 P HA -0.017 nan 4.420 nan 0.000 0.264 60 P C 0.433 177.730 177.300 -0.005 0.000 1.179 60 P CA -0.176 62.969 63.100 0.076 0.000 0.763 60 P CB 0.422 32.222 31.700 0.166 0.000 0.806 61 R N 3.526 123.994 120.500 -0.054 0.000 2.117 61 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 61 R C 1.777 177.960 176.300 -0.196 0.000 1.143 61 R CA 1.759 57.796 56.100 -0.104 0.000 0.968 61 R CB -0.794 29.447 30.300 -0.098 0.000 0.863 61 R HN 0.640 nan 8.270 nan 0.000 0.444 62 K N -1.195 119.024 120.400 -0.302 0.000 2.442 62 K HA -0.109 4.211 4.320 -0.001 0.000 0.198 62 K C 1.132 177.333 176.600 -0.666 0.000 1.042 62 K CA 1.159 57.126 56.287 -0.533 0.000 0.958 62 K CB -0.070 31.997 32.500 -0.721 0.000 0.766 62 K HN 0.271 nan 8.250 nan 0.000 0.474 63 W N 1.555 122.711 121.300 -0.239 0.000 2.773 63 W HA 0.168 4.825 4.660 -0.004 0.000 0.297 63 W C 1.589 177.889 176.519 -0.365 0.000 1.050 63 W CA -0.520 56.564 57.345 -0.435 0.000 1.467 63 W CB 0.679 29.579 29.460 -0.933 0.000 0.977 63 W HN -0.008 nan 8.180 nan 0.000 0.573 64 K N 1.390 121.776 120.400 -0.023 0.000 2.218 64 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 64 K C 1.395 177.956 176.600 -0.065 0.000 1.046 64 K CA 1.548 57.865 56.287 0.049 0.000 0.933 64 K CB -0.341 32.165 32.500 0.009 0.000 0.728 64 K HN 0.089 nan 8.250 nan 0.000 0.454 65 R N -0.149 120.205 120.500 -0.244 0.000 2.362 65 R HA 0.231 4.570 4.340 -0.001 0.000 0.227 65 R C 0.763 176.961 176.300 -0.170 0.000 0.905 65 R CA -0.242 55.627 56.100 -0.385 0.000 1.067 65 R CB 0.432 30.305 30.300 -0.712 0.000 1.078 65 R HN 0.028 nan 8.270 nan 0.000 0.516 66 R N 0.727 121.202 120.500 -0.041 0.000 2.391 66 R HA 0.096 4.435 4.340 -0.001 0.000 0.249 66 R C -0.415 175.874 176.300 -0.018 0.000 0.957 66 R CA 0.166 56.223 56.100 -0.071 0.000 1.093 66 R CB -0.345 29.985 30.300 0.050 0.000 1.156 66 R HN 0.268 nan 8.270 nan 0.000 0.526 67 Y N -4.434 115.897 120.300 0.051 0.000 2.571 67 Y HA 0.417 4.965 4.550 -0.002 0.000 0.341 67 Y C -0.665 175.347 175.900 0.186 0.000 1.076 67 Y CA -1.734 56.455 58.100 0.148 0.000 1.029 67 Y CB 0.586 39.249 38.460 0.338 0.000 1.308 67 Y HN -0.136 nan 8.280 nan 0.000 0.461 68 C N 4.477 123.901 119.300 0.206 0.000 2.499 68 C HA 0.289 4.748 4.460 -0.001 0.000 0.386 68 C C 1.326 176.444 174.990 0.214 0.000 1.293 68 C CA -0.306 58.799 59.018 0.146 0.000 1.884 68 C CB -0.375 27.462 27.740 0.162 0.000 2.509 68 C HN 1.071 nan 8.230 nan 0.000 0.566 69 K N 3.007 123.454 120.400 0.079 0.000 2.362 69 K HA -0.111 4.208 4.320 -0.001 0.000 0.200 69 K C 2.225 178.792 176.600 -0.055 0.000 1.046 69 K CA 1.052 57.423 56.287 0.140 0.000 0.952 69 K CB 0.100 32.665 32.500 0.108 0.000 0.753 69 K HN 0.743 nan 8.250 nan 0.000 0.466 70 R N 0.670 120.950 120.500 -0.368 0.000 2.055 70 R HA -0.066 4.273 4.340 -0.001 0.000 0.221 70 R C 2.385 178.448 176.300 -0.395 0.000 1.154 70 R CA 1.626 57.417 56.100 -0.514 0.000 0.975 70 R CB -0.175 29.699 30.300 -0.709 0.000 0.869 70 R HN 0.375 nan 8.270 nan 0.000 0.437 71 C N -1.462 117.710 119.300 -0.213 0.000 2.780 71 C HA 0.401 4.860 4.460 -0.001 0.000 0.267 71 C C 0.494 175.461 174.990 -0.038 0.000 1.266 71 C CA 0.095 59.014 59.018 -0.165 0.000 1.709 71 C CB -1.087 26.628 27.740 -0.040 0.000 1.975 71 C HN 0.838 nan 8.230 nan 0.000 0.582 72 H N -0.024 119.119 119.070 0.122 0.000 3.080 72 H HA -0.176 4.379 4.556 -0.002 0.000 0.254 72 H C 0.551 175.995 175.328 0.194 0.000 1.179 72 H CA 0.623 56.791 56.048 0.199 0.000 1.144 72 H CB -1.907 27.919 29.762 0.105 0.000 1.261 72 H HN 0.626 nan 8.280 nan 0.000 0.333 73 T N 0.029 114.748 114.554 0.275 0.000 2.898 73 T HA 0.245 4.594 4.350 -0.001 0.000 0.301 73 T C -0.033 174.852 174.700 0.309 0.000 1.049 73 T CA -0.507 61.737 62.100 0.239 0.000 1.095 73 T CB 0.321 69.289 68.868 0.166 0.000 0.976 73 T HN 0.271 nan 8.240 nan 0.000 0.539 74 F N 5.102 125.167 119.950 0.193 0.000 2.467 74 F HA 0.446 4.974 4.527 0.000 0.000 0.362 74 F C -0.397 175.532 175.800 0.215 0.000 1.090 74 F CA -0.758 57.387 58.000 0.241 0.000 1.202 74 F CB 0.263 39.378 39.000 0.192 0.000 1.113 74 F HN 0.390 nan 8.300 nan 0.000 0.541 75 L N 7.843 128.832 121.223 -0.389 0.000 2.276 75 L HA 0.407 4.746 4.340 -0.001 0.000 0.286 75 L C -0.501 176.257 176.870 -0.186 0.000 1.061 75 L CA -0.344 54.382 54.840 -0.191 0.000 0.807 75 L CB 0.956 42.942 42.059 -0.122 0.000 1.177 75 L HN 0.523 nan 8.230 nan 0.000 0.429 76 I N 4.840 125.432 120.570 0.037 0.000 2.439 76 I HA 0.307 4.476 4.170 -0.001 0.000 0.283 76 I C -2.320 173.841 176.117 0.074 0.000 1.023 76 I CA -2.094 59.272 61.300 0.110 0.000 1.100 76 I CB 2.095 40.222 38.000 0.212 0.000 1.238 76 I HN 0.287 nan 8.210 nan 0.000 0.445 77 P HA 0.039 nan 4.420 nan 0.000 0.261 77 P C 0.929 178.258 177.300 0.048 0.000 1.183 77 P CA 1.014 64.138 63.100 0.040 0.000 0.761 77 P CB 0.638 32.357 31.700 0.031 0.000 0.785 78 G N 1.551 110.376 108.800 0.041 0.000 2.358 78 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.224 78 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.224 78 G C 0.972 175.901 174.900 0.047 0.000 1.073 78 G CA 0.290 45.414 45.100 0.040 0.000 0.635 78 G HN 0.392 nan 8.290 nan 0.000 0.509 79 V N 1.714 121.665 119.914 0.062 0.000 2.374 79 V HA 0.136 4.256 4.120 -0.001 0.000 0.241 79 V C 1.695 177.828 176.094 0.065 0.000 1.034 79 V CA 2.398 64.740 62.300 0.069 0.000 1.037 79 V CB -0.209 31.671 31.823 0.095 0.000 0.682 79 V HN 0.867 nan 8.190 nan 0.000 0.463 80 N N -0.554 118.188 118.700 0.070 0.000 2.193 80 N HA 0.384 5.123 4.740 -0.001 0.000 0.236 80 N C -0.539 175.004 175.510 0.055 0.000 1.347 80 N CA 0.541 53.630 53.050 0.064 0.000 0.812 80 N CB 0.772 39.307 38.487 0.081 0.000 1.297 80 N HN 0.359 nan 8.380 nan 0.000 0.499 81 A N 0.374 123.222 122.820 0.046 0.000 2.455 81 A HA 0.718 5.037 4.320 -0.001 0.000 0.300 81 A C -1.161 176.439 177.584 0.026 0.000 1.040 81 A CA -0.806 51.252 52.037 0.035 0.000 0.697 81 A CB 1.788 20.804 19.000 0.025 0.000 1.265 81 A HN 0.239 nan 8.150 nan 0.000 0.407 82 R N 1.948 122.460 120.500 0.020 0.000 2.338 82 R HA 0.654 4.994 4.340 -0.001 0.000 0.317 82 R C -1.745 174.559 176.300 0.007 0.000 0.968 82 R CA -0.286 55.820 56.100 0.010 0.000 0.849 82 R CB 1.328 31.631 30.300 0.005 0.000 1.128 82 R HN 0.479 nan 8.270 nan 0.000 0.448 83 V N 5.821 125.735 119.914 0.001 0.000 2.378 83 V HA 0.578 4.697 4.120 -0.001 0.000 0.288 83 V C -0.264 175.816 176.094 -0.024 0.000 1.016 83 V CA -0.813 61.486 62.300 -0.002 0.000 0.840 83 V CB 1.415 33.240 31.823 0.004 0.000 0.994 83 V HN 0.749 nan 8.190 nan 0.000 0.431 84 R N 3.681 124.157 120.500 -0.041 0.000 2.808 84 R HA 0.738 5.077 4.340 -0.001 0.000 0.272 84 R C -1.696 174.529 176.300 -0.125 0.000 0.995 84 R CA -0.976 55.078 56.100 -0.076 0.000 0.917 84 R CB 2.466 32.721 30.300 -0.074 0.000 1.217 84 R HN 0.452 nan 8.270 nan 0.000 0.471 85 L N 1.898 123.018 121.223 -0.171 0.000 2.346 85 L HA 0.551 4.891 4.340 -0.001 0.000 0.276 85 L C -0.281 176.417 176.870 -0.287 0.000 1.006 85 L CA -0.561 54.123 54.840 -0.260 0.000 0.817 85 L CB 1.277 43.152 42.059 -0.307 0.000 1.272 85 L HN 0.227 nan 8.230 nan 0.000 0.421 86 R N 0.707 120.944 120.500 -0.438 0.000 2.670 86 R HA 0.620 4.959 4.340 -0.001 0.000 0.289 86 R C 0.053 176.217 176.300 -0.228 0.000 0.965 86 R CA -0.493 55.401 56.100 -0.343 0.000 0.899 86 R CB 1.701 31.757 30.300 -0.406 0.000 1.173 86 R HN 0.571 nan 8.270 nan 0.000 0.456 87 T N 0.102 114.606 114.554 -0.083 0.000 3.332 87 T HA 0.079 4.428 4.350 -0.001 0.000 0.304 87 T C 0.967 175.681 174.700 0.023 0.000 0.971 87 T CA -0.102 61.990 62.100 -0.013 0.000 0.954 87 T CB 0.078 68.917 68.868 -0.048 0.000 1.175 87 T HN 0.406 nan 8.240 nan 0.000 0.519 88 K N 1.483 121.904 120.400 0.035 0.000 2.074 88 K HA 0.014 4.333 4.320 -0.001 0.000 0.209 88 K C 1.809 178.431 176.600 0.036 0.000 1.048 88 K CA 1.574 57.879 56.287 0.030 0.000 0.926 88 K CB 0.180 32.700 32.500 0.032 0.000 0.713 88 K HN 0.201 nan 8.250 nan 0.000 0.444 89 R N -1.145 119.391 120.500 0.059 0.000 2.271 89 R HA 0.257 4.596 4.340 -0.001 0.000 0.117 89 R C 0.310 176.649 176.300 0.065 0.000 1.644 89 R CA -0.284 55.842 56.100 0.043 0.000 1.414 89 R CB -0.923 29.390 30.300 0.020 0.000 1.196 89 R HN 0.233 nan 8.270 nan 0.000 0.447 90 M N 4.358 123.997 119.600 0.066 0.000 2.184 90 M HA 0.239 4.718 4.480 -0.001 0.000 0.351 90 M C -2.227 174.201 176.300 0.213 0.000 1.395 90 M CA -1.496 53.859 55.300 0.092 0.000 1.117 90 M CB 1.056 33.675 32.600 0.033 0.000 1.708 90 M HN -0.101 nan 8.290 nan 0.000 0.468 91 P HA 0.069 nan 4.420 nan 0.000 0.267 91 P C -1.505 175.963 177.300 0.280 0.000 1.209 91 P CA 0.481 63.687 63.100 0.177 0.000 0.763 91 P CB 0.277 32.074 31.700 0.162 0.000 0.816 92 H N 0.464 119.563 119.070 0.049 0.000 3.016 92 H HA 0.462 5.018 4.556 -0.001 0.000 0.362 92 H C -1.390 173.970 175.328 0.054 0.000 1.233 92 H CA -1.167 54.930 56.048 0.081 0.000 1.124 92 H CB 0.356 30.142 29.762 0.039 0.000 1.850 92 H HN -0.029 nan 8.280 nan 0.000 0.549 93 V N 1.893 121.889 119.914 0.138 0.000 2.439 93 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 93 V C 0.217 176.364 176.094 0.089 0.000 1.039 93 V CA -0.803 61.542 62.300 0.074 0.000 0.913 93 V CB 1.267 33.204 31.823 0.190 0.000 0.983 93 V HN 0.532 nan 8.190 nan 0.000 0.460 94 V N 6.595 126.503 119.914 -0.010 0.000 2.334 94 V HA 0.461 4.580 4.120 -0.001 0.000 0.281 94 V C -0.406 175.698 176.094 0.016 0.000 1.016 94 V CA -0.355 61.945 62.300 -0.000 0.000 0.832 94 V CB 1.285 33.078 31.823 -0.051 0.000 0.999 94 V HN 0.665 nan 8.190 nan 0.000 0.439 95 I N 4.136 124.734 120.570 0.046 0.000 2.362 95 I HA 0.440 4.609 4.170 -0.001 0.000 0.289 95 I C 0.478 176.604 176.117 0.015 0.000 0.994 95 I CA 0.226 61.560 61.300 0.057 0.000 1.158 95 I CB 1.906 39.989 38.000 0.138 0.000 1.315 95 I HN 0.485 nan 8.210 nan 0.000 0.451 96 T N 4.871 119.431 114.554 0.009 0.000 2.758 96 T HA 0.177 4.526 4.350 -0.001 0.000 0.285 96 T C -0.341 174.380 174.700 0.035 0.000 0.981 96 T CA -0.353 61.749 62.100 0.004 0.000 0.965 96 T CB 0.821 69.685 68.868 -0.006 0.000 0.927 96 T HN 0.699 nan 8.240 nan 0.000 0.448 97 C N 5.881 125.220 119.300 0.065 0.000 2.627 97 C HA 0.305 4.765 4.460 -0.001 0.000 0.404 97 C C 1.757 176.787 174.990 0.066 0.000 1.340 97 C CA -0.527 58.541 59.018 0.083 0.000 1.758 97 C CB -1.926 25.891 27.740 0.128 0.000 2.501 97 C HN 0.992 nan 8.230 nan 0.000 0.588 98 L N 4.147 125.403 121.223 0.054 0.000 2.492 98 L HA 0.053 4.392 4.340 -0.001 0.000 0.223 98 L C 2.400 179.298 176.870 0.046 0.000 1.132 98 L CA 0.911 55.777 54.840 0.044 0.000 0.850 98 L CB -0.411 41.671 42.059 0.038 0.000 0.966 98 L HN 0.780 nan 8.230 nan 0.000 0.454 99 E N -0.231 120.002 120.200 0.056 0.000 2.112 99 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 99 E C 1.890 178.517 176.600 0.045 0.000 0.979 99 E CA 1.500 57.930 56.400 0.050 0.000 0.814 99 E CB 0.168 29.902 29.700 0.058 0.000 0.762 99 E HN 0.680 nan 8.360 nan 0.000 0.460 100 C N -2.741 116.593 119.300 0.058 0.000 3.642 100 C HA 0.631 5.090 4.460 -0.001 0.000 0.305 100 C C 1.606 176.641 174.990 0.076 0.000 1.492 100 C CA 0.156 59.207 59.018 0.055 0.000 1.809 100 C CB 0.180 27.945 27.740 0.042 0.000 2.639 100 C HN 0.468 nan 8.230 nan 0.000 0.672 101 G N 0.295 109.144 108.800 0.081 0.000 2.179 101 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.260 101 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.260 101 G C -0.183 174.777 174.900 0.101 0.000 0.977 101 G CA 0.443 45.587 45.100 0.073 0.000 0.641 101 G HN 0.869 nan 8.290 nan 0.000 0.533 102 Y N 1.098 121.398 120.300 0.000 0.000 2.511 102 Y HA 0.514 5.063 4.550 -0.002 0.000 0.332 102 Y C 0.854 176.748 175.900 -0.009 0.000 1.177 102 Y CA -0.220 57.877 58.100 -0.005 0.000 1.422 102 Y CB 0.299 38.757 38.460 -0.003 0.000 1.271 102 Y HN 0.216 nan 8.280 nan 0.000 0.550 103 I N 7.654 127.877 120.570 -0.580 0.000 2.377 103 I HA 0.337 4.506 4.170 -0.001 0.000 0.293 103 I C -0.696 175.096 176.117 -0.541 0.000 0.987 103 I CA -0.570 60.486 61.300 -0.407 0.000 1.185 103 I CB 1.316 39.151 38.000 -0.274 0.000 1.341 103 I HN 0.520 nan 8.210 nan 0.000 0.455 104 M N 6.140 125.567 119.600 -0.288 0.000 2.395 104 M HA 0.539 5.018 4.480 -0.001 0.000 0.307 104 M C -0.771 175.307 176.300 -0.369 0.000 1.091 104 M CA -0.400 54.707 55.300 -0.321 0.000 0.919 104 M CB 2.449 34.954 32.600 -0.158 0.000 1.662 104 M HN 0.402 nan 8.290 nan 0.000 0.440 105 R N 1.712 121.897 120.500 -0.524 0.000 2.637 105 R HA 0.734 5.073 4.340 -0.001 0.000 0.291 105 R C -1.795 174.134 176.300 -0.618 0.000 0.963 105 R CA -0.806 55.078 56.100 -0.361 0.000 0.901 105 R CB 1.945 32.173 30.300 -0.121 0.000 1.160 105 R HN 0.559 nan 8.270 nan 0.000 0.457 106 Y N 0.723 121.075 120.300 0.087 0.000 2.524 106 Y HA 0.358 4.907 4.550 -0.001 0.000 0.347 106 Y C -2.298 173.675 175.900 0.122 0.000 1.005 106 Y CA -2.942 55.201 58.100 0.072 0.000 1.025 106 Y CB 1.843 40.331 38.460 0.046 0.000 1.275 106 Y HN 0.410 nan 8.280 nan 0.000 0.460 107 P HA 0.017 nan 4.420 nan 0.000 0.271 107 P C -0.076 177.354 177.300 0.217 0.000 1.216 107 P CA 0.096 63.315 63.100 0.197 0.000 0.771 107 P CB 0.608 32.377 31.700 0.115 0.000 0.864 108 Y N 4.564 124.921 120.300 0.095 0.000 2.286 108 Y HA 0.037 4.586 4.550 -0.002 0.000 0.293 108 Y C 0.626 176.545 175.900 0.032 0.000 1.124 108 Y CA 1.220 59.352 58.100 0.053 0.000 1.178 108 Y CB -0.209 38.273 38.460 0.036 0.000 1.010 108 Y HN 0.169 nan 8.280 nan 0.000 0.536 109 L N 0.000 121.216 121.223 -0.011 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 109 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502