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 3fm7_1_F DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EKDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.649 176.600 0.082 0.000 0.988 5 K CA 0.000 56.320 56.287 0.055 0.000 0.838 5 K CB 0.000 32.526 32.500 0.044 0.000 1.064 6 A N 0.984 123.865 122.820 0.102 0.000 2.359 6 A HA 0.643 4.963 4.320 0.000 0.000 0.303 6 A C -0.909 176.773 177.584 0.162 0.000 1.066 6 A CA -0.501 51.633 52.037 0.163 0.000 0.730 6 A CB 1.684 20.812 19.000 0.213 0.000 1.211 6 A HN -0.002 nan 8.150 nan 0.000 0.439 7 V N 4.547 124.579 119.914 0.196 0.000 2.370 7 V HA 0.299 4.419 4.120 0.000 0.000 0.279 7 V C -0.144 176.098 176.094 0.247 0.000 1.029 7 V CA -0.401 62.006 62.300 0.179 0.000 0.870 7 V CB 1.317 33.225 31.823 0.141 0.000 0.984 7 V HN 0.713 nan 8.190 nan 0.000 0.451 8 I N 5.302 125.986 120.570 0.191 0.000 2.301 8 I HA 0.289 4.459 4.170 0.000 0.000 0.292 8 I C 1.123 177.374 176.117 0.223 0.000 1.046 8 I CA -0.001 61.421 61.300 0.203 0.000 1.282 8 I CB 0.800 38.862 38.000 0.102 0.000 1.409 8 I HN 0.711 nan 8.210 nan 0.000 0.484 9 K N 4.587 125.171 120.400 0.307 0.000 2.098 9 K HA -0.007 4.314 4.320 0.000 0.000 0.203 9 K C 0.344 177.136 176.600 0.319 0.000 1.051 9 K CA 0.880 57.377 56.287 0.351 0.000 0.957 9 K CB 0.344 33.175 32.500 0.551 0.000 0.738 9 K HN 0.622 nan 8.250 nan 0.000 0.447 10 N N -1.022 117.908 118.700 0.383 0.000 2.431 10 N HA 0.349 5.089 4.740 0.000 0.000 0.275 10 N C -2.283 173.450 175.510 0.372 0.000 1.091 10 N CA -0.413 52.825 53.050 0.313 0.000 0.922 10 N CB 2.173 40.824 38.487 0.273 0.000 1.666 10 N HN 0.127 nan 8.380 nan 0.000 0.484 11 A N 1.862 124.838 122.820 0.259 0.000 2.455 11 A HA 0.556 4.876 4.320 0.000 0.000 0.300 11 A C -1.876 175.818 177.584 0.183 0.000 1.040 11 A CA -0.552 51.628 52.037 0.239 0.000 0.697 11 A CB 1.387 20.464 19.000 0.128 0.000 1.265 11 A HN 0.572 nan 8.150 nan 0.000 0.407 12 D N 2.368 122.896 120.400 0.214 0.000 2.358 12 D HA 0.481 5.122 4.640 0.000 0.000 0.253 12 D C -0.596 175.770 176.300 0.111 0.000 1.288 12 D CA 0.061 54.140 54.000 0.132 0.000 0.950 12 D CB 0.644 41.520 40.800 0.126 0.000 1.197 12 D HN 0.942 nan 8.370 nan 0.000 0.550 13 M N 3.737 123.368 119.600 0.053 0.000 4.044 13 M HA -0.075 4.405 4.480 0.000 0.000 0.157 13 M C -1.721 174.593 176.300 0.023 0.000 1.531 13 M CA 0.315 55.629 55.300 0.022 0.000 1.096 13 M CB -1.505 31.126 32.600 0.053 0.000 1.346 13 M HN 0.524 nan 8.290 nan 0.000 0.194 14 S N 2.479 118.182 115.700 0.006 0.000 3.906 14 S HA -0.015 4.455 4.470 0.000 0.000 0.201 14 S C 0.667 175.263 174.600 -0.007 0.000 1.133 14 S CA 0.800 58.994 58.200 -0.010 0.000 0.788 14 S CB -0.332 62.846 63.200 -0.035 0.000 0.740 14 S HN 0.957 nan 8.310 nan 0.000 0.763 15 E N 1.630 121.830 120.200 0.000 0.000 2.813 15 E HA -0.302 4.048 4.350 0.000 0.000 0.233 15 E C 1.489 178.089 176.600 -0.000 0.000 0.922 15 E CA 2.722 59.122 56.400 0.000 0.000 1.351 15 E CB -0.889 28.815 29.700 0.006 0.000 1.349 15 E HN 0.870 nan 8.360 nan 0.000 0.485 16 E N -0.436 119.771 120.200 0.011 0.000 2.033 16 E HA -0.215 4.135 4.350 0.000 0.000 0.199 16 E C 2.396 179.015 176.600 0.032 0.000 1.011 16 E CA 1.489 57.904 56.400 0.026 0.000 0.815 16 E CB -0.256 29.471 29.700 0.046 0.000 0.755 16 E HN 0.323 nan 8.360 nan 0.000 0.451 17 M N 0.571 120.179 119.600 0.013 0.000 2.151 17 M HA -0.338 4.143 4.480 0.000 0.000 0.256 17 M C 2.593 178.897 176.300 0.007 0.000 1.072 17 M CA 1.819 57.097 55.300 -0.038 0.000 1.090 17 M CB -0.560 31.943 32.600 -0.162 0.000 1.294 17 M HN 0.200 nan 8.290 nan 0.000 0.415 18 Q N -0.061 119.729 119.800 -0.016 0.000 2.029 18 Q HA -0.318 4.022 4.340 0.000 0.000 0.209 18 Q C 1.975 177.923 176.000 -0.086 0.000 0.999 18 Q CA 2.278 58.045 55.803 -0.059 0.000 0.857 18 Q CB -0.165 28.540 28.738 -0.055 0.000 0.926 18 Q HN 0.369 nan 8.270 nan 0.000 0.415 19 Q N 0.339 120.110 119.800 -0.048 0.000 2.291 19 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 19 Q C 1.026 177.015 176.000 -0.018 0.000 0.970 19 Q CA 1.767 57.544 55.803 -0.043 0.000 0.876 19 Q CB -0.100 28.627 28.738 -0.018 0.000 0.935 19 Q HN 0.439 nan 8.270 nan 0.000 0.455 20 D N -1.271 119.133 120.400 0.008 0.000 2.123 20 D HA -0.020 4.621 4.640 0.000 0.000 0.200 20 D C 1.605 177.935 176.300 0.050 0.000 0.976 20 D CA 1.177 55.188 54.000 0.018 0.000 0.831 20 D CB -0.040 40.783 40.800 0.038 0.000 0.974 20 D HN 0.314 nan 8.370 nan 0.000 0.469 21 A N -0.064 122.835 122.820 0.132 0.000 1.883 21 A HA -0.148 4.173 4.320 0.000 0.000 0.217 21 A C 2.391 180.020 177.584 0.074 0.000 1.186 21 A CA 1.629 53.819 52.037 0.255 0.000 0.624 21 A CB -0.921 18.178 19.000 0.166 0.000 0.822 21 A HN 0.191 nan 8.150 nan 0.000 0.444 22 V N 0.510 120.342 119.914 -0.137 0.000 2.233 22 V HA -0.308 3.812 4.120 0.000 0.000 0.247 22 V C 2.180 178.330 176.094 0.094 0.000 1.050 22 V CA 2.591 64.820 62.300 -0.117 0.000 1.010 22 V CB -1.082 30.640 31.823 -0.168 0.000 0.637 22 V HN 0.546 nan 8.190 nan 0.000 0.444 23 D N -0.966 119.469 120.400 0.058 0.000 2.178 23 D HA -0.146 4.495 4.640 0.000 0.000 0.202 23 D C 2.109 178.471 176.300 0.104 0.000 0.974 23 D CA 1.341 55.383 54.000 0.071 0.000 0.841 23 D CB -0.394 40.429 40.800 0.038 0.000 0.953 23 D HN 0.552 nan 8.370 nan 0.000 0.478 24 C N 1.026 120.402 119.300 0.126 0.000 2.396 24 C HA -0.170 4.290 4.460 0.000 0.000 0.281 24 C C 2.896 178.033 174.990 0.246 0.000 1.208 24 C CA 1.708 60.843 59.018 0.194 0.000 1.754 24 C CB -1.209 26.648 27.740 0.194 0.000 2.044 24 C HN 0.353 nan 8.230 nan 0.000 0.449 25 A N 0.150 123.136 122.820 0.276 0.000 2.009 25 A HA -0.217 4.103 4.320 0.000 0.000 0.222 25 A C 2.234 179.915 177.584 0.162 0.000 1.175 25 A CA 3.051 55.244 52.037 0.259 0.000 0.651 25 A CB -1.399 17.811 19.000 0.350 0.000 0.815 25 A HN 0.807 nan 8.150 nan 0.000 0.459 26 T N -0.283 114.359 114.554 0.148 0.000 2.737 26 T HA -0.179 4.171 4.350 0.000 0.000 0.265 26 T C 1.976 176.697 174.700 0.035 0.000 1.038 26 T CA 1.455 63.607 62.100 0.087 0.000 1.144 26 T CB -0.364 68.554 68.868 0.084 0.000 0.866 26 T HN 0.655 nan 8.240 nan 0.000 0.434 27 Q N 1.160 120.980 119.800 0.033 0.000 2.012 27 Q HA -0.248 4.092 4.340 0.000 0.000 0.211 27 Q C 2.799 178.700 176.000 -0.166 0.000 1.009 27 Q CA 1.845 57.619 55.803 -0.047 0.000 0.866 27 Q CB -0.640 28.104 28.738 0.011 0.000 0.945 27 Q HN 0.583 nan 8.270 nan 0.000 0.414 28 A N 0.542 123.257 122.820 -0.176 0.000 1.940 28 A HA -0.220 4.100 4.320 0.000 0.000 0.221 28 A C 1.862 179.421 177.584 -0.040 0.000 1.190 28 A CA 1.700 53.628 52.037 -0.182 0.000 0.647 28 A CB -0.580 18.479 19.000 0.098 0.000 0.821 28 A HN 0.339 nan 8.150 nan 0.000 0.457 29 L N -0.527 120.688 121.223 -0.012 0.000 2.627 29 L HA 0.152 4.492 4.340 0.000 0.000 0.232 29 L C 1.389 178.251 176.870 -0.013 0.000 1.150 29 L CA 1.637 56.480 54.840 0.005 0.000 0.917 29 L CB -0.369 41.698 42.059 0.013 0.000 1.104 29 L HN 0.721 nan 8.230 nan 0.000 0.445 30 E N -2.847 117.324 120.200 -0.048 0.000 2.489 30 E HA 0.013 4.363 4.350 0.000 0.000 0.208 30 E C 1.814 178.346 176.600 -0.114 0.000 0.814 30 E CA 0.155 56.517 56.400 -0.063 0.000 1.348 30 E CB -0.266 29.401 29.700 -0.055 0.000 1.334 30 E HN 0.138 nan 8.360 nan 0.000 0.672 31 K N -0.226 120.063 120.400 -0.184 0.000 2.001 31 K HA 0.008 4.328 4.320 0.000 0.000 0.208 31 K C -0.320 176.053 176.600 -0.379 0.000 1.048 31 K CA 0.944 57.030 56.287 -0.335 0.000 0.932 31 K CB -0.016 32.187 32.500 -0.496 0.000 0.715 31 K HN 0.067 nan 8.250 nan 0.000 0.437 32 Y N 0.076 120.303 120.300 -0.121 0.000 2.361 32 Y HA 0.176 4.726 4.550 0.000 0.000 0.332 32 Y C 0.685 176.553 175.900 -0.053 0.000 1.101 32 Y CA -0.653 57.401 58.100 -0.076 0.000 1.137 32 Y CB 1.652 40.070 38.460 -0.069 0.000 1.207 32 Y HN 0.094 nan 8.280 nan 0.000 0.463 33 N N 0.739 119.513 118.700 0.123 0.000 2.348 33 N HA 0.196 4.936 4.740 0.000 0.000 0.183 33 N C -0.511 175.035 175.510 0.060 0.000 1.094 33 N CA 0.288 53.375 53.050 0.061 0.000 0.885 33 N CB 0.439 38.944 38.487 0.030 0.000 1.065 33 N HN 0.486 nan 8.380 nan 0.000 0.472 34 I N 1.458 122.076 120.570 0.080 0.000 2.365 34 I HA 0.066 4.236 4.170 0.000 0.000 0.291 34 I C 0.898 177.023 176.117 0.013 0.000 1.004 34 I CA -0.126 61.199 61.300 0.042 0.000 1.311 34 I CB 1.419 39.443 38.000 0.040 0.000 1.401 34 I HN 0.267 nan 8.210 nan 0.000 0.491 35 E N 5.126 125.324 120.200 -0.003 0.000 2.118 35 E HA -0.235 4.115 4.350 0.000 0.000 0.195 35 E C 1.732 178.301 176.600 -0.053 0.000 0.992 35 E CA 1.125 57.511 56.400 -0.023 0.000 0.804 35 E CB 0.055 29.741 29.700 -0.023 0.000 0.741 35 E HN 0.544 nan 8.360 nan 0.000 0.458 36 K N 0.860 121.227 120.400 -0.055 0.000 2.366 36 K HA -0.118 4.202 4.320 0.000 0.000 0.198 36 K C 0.793 177.326 176.600 -0.112 0.000 1.044 36 K CA 1.181 57.423 56.287 -0.076 0.000 0.973 36 K CB 0.262 32.727 32.500 -0.059 0.000 0.767 36 K HN -0.023 nan 8.250 nan 0.000 0.475 37 D N 1.718 122.035 120.400 -0.138 0.000 2.240 37 D HA -0.013 4.627 4.640 0.000 0.000 0.206 37 D C 2.148 178.242 176.300 -0.343 0.000 0.963 37 D CA 0.614 54.422 54.000 -0.321 0.000 0.863 37 D CB 0.097 40.673 40.800 -0.373 0.000 0.973 37 D HN 0.210 nan 8.370 nan 0.000 0.501 38 I N 1.525 122.014 120.570 -0.136 0.000 2.163 38 I HA -0.208 3.962 4.170 0.000 0.000 0.243 38 I C 2.574 178.681 176.117 -0.018 0.000 1.085 38 I CA 0.899 62.176 61.300 -0.037 0.000 1.347 38 I CB -1.428 36.567 38.000 -0.008 0.000 1.044 38 I HN -0.139 nan 8.210 nan 0.000 0.408 39 A N 1.597 124.380 122.820 -0.061 0.000 1.865 39 A HA -0.135 4.185 4.320 0.000 0.000 0.217 39 A C 2.695 180.245 177.584 -0.056 0.000 1.191 39 A CA 2.575 54.575 52.037 -0.062 0.000 0.623 39 A CB -1.057 17.890 19.000 -0.089 0.000 0.826 39 A HN 0.466 nan 8.150 nan 0.000 0.444 40 A N -1.336 121.428 122.820 -0.094 0.000 1.896 40 A HA -0.273 4.047 4.320 0.000 0.000 0.220 40 A C 2.200 179.750 177.584 -0.056 0.000 1.206 40 A CA 2.129 54.106 52.037 -0.100 0.000 0.647 40 A CB -1.095 17.805 19.000 -0.165 0.000 0.828 40 A HN 0.856 nan 8.150 nan 0.000 0.455 41 Y N 0.148 120.347 120.300 -0.168 0.000 2.181 41 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 41 Y C 2.007 177.907 175.900 -0.000 0.000 1.146 41 Y CA 1.886 59.942 58.100 -0.074 0.000 1.164 41 Y CB -0.210 38.239 38.460 -0.018 0.000 0.982 41 Y HN 0.295 nan 8.280 nan 0.000 0.515 42 I N -0.131 120.494 120.570 0.092 0.000 2.233 42 I HA -0.239 3.931 4.170 0.000 0.000 0.243 42 I C 2.580 178.720 176.117 0.038 0.000 1.093 42 I CA 1.162 62.519 61.300 0.095 0.000 1.380 42 I CB -0.531 37.540 38.000 0.117 0.000 1.067 42 I HN 0.009 nan 8.210 nan 0.000 0.413 43 K N 1.618 121.994 120.400 -0.040 0.000 2.044 43 K HA -0.222 4.098 4.320 0.000 0.000 0.210 43 K C 2.039 178.613 176.600 -0.043 0.000 1.049 43 K CA 1.733 57.985 56.287 -0.059 0.000 0.927 43 K CB -0.150 32.304 32.500 -0.075 0.000 0.713 43 K HN 0.241 nan 8.250 nan 0.000 0.443 44 K N 0.554 120.903 120.400 -0.084 0.000 2.032 44 K HA -0.142 4.178 4.320 0.000 0.000 0.209 44 K C 1.975 178.489 176.600 -0.143 0.000 1.048 44 K CA 1.009 57.231 56.287 -0.108 0.000 0.927 44 K CB -0.170 32.249 32.500 -0.134 0.000 0.712 44 K HN 0.182 nan 8.250 nan 0.000 0.441 45 E N 0.071 120.138 120.200 -0.222 0.000 2.153 45 E HA -0.117 4.233 4.350 0.000 0.000 0.194 45 E C 1.942 178.367 176.600 -0.292 0.000 0.988 45 E CA 1.007 57.225 56.400 -0.303 0.000 0.811 45 E CB -0.150 29.302 29.700 -0.414 0.000 0.746 45 E HN 0.240 nan 8.360 nan 0.000 0.466 46 F N 1.235 120.972 119.950 -0.355 0.000 2.219 46 F HA -0.067 4.460 4.527 0.000 0.000 0.294 46 F C 2.054 177.668 175.800 -0.310 0.000 1.086 46 F CA 0.819 58.512 58.000 -0.512 0.000 1.330 46 F CB -0.037 38.310 39.000 -1.088 0.000 1.047 46 F HN -0.092 nan 8.300 nan 0.000 0.495 47 D N 0.307 120.738 120.400 0.053 0.000 2.158 47 D HA -0.221 4.419 4.640 0.000 0.000 0.197 47 D C 2.066 178.383 176.300 0.027 0.000 0.995 47 D CA 1.280 55.364 54.000 0.139 0.000 0.846 47 D CB -0.280 40.569 40.800 0.082 0.000 0.941 47 D HN 0.158 nan 8.370 nan 0.000 0.456 48 K N 0.863 121.219 120.400 -0.073 0.000 1.985 48 K HA -0.116 4.204 4.320 0.000 0.000 0.210 48 K C 1.967 178.470 176.600 -0.162 0.000 1.047 48 K CA 1.287 57.503 56.287 -0.118 0.000 0.932 48 K CB 0.168 32.570 32.500 -0.164 0.000 0.716 48 K HN -0.017 nan 8.250 nan 0.000 0.439 49 K N -1.056 119.167 120.400 -0.296 0.000 1.975 49 K HA -0.098 4.222 4.320 0.000 0.000 0.210 49 K C 1.890 178.298 176.600 -0.319 0.000 1.041 49 K CA 1.725 57.725 56.287 -0.479 0.000 0.942 49 K CB -0.196 31.742 32.500 -0.938 0.000 0.729 49 K HN 0.196 nan 8.250 nan 0.000 0.439 50 Y N 0.892 121.197 120.300 0.009 0.000 2.485 50 Y HA 0.169 4.719 4.550 0.000 0.000 0.260 50 Y C -0.598 175.531 175.900 0.381 0.000 1.173 50 Y CA -0.740 57.499 58.100 0.231 0.000 1.252 50 Y CB 0.345 39.032 38.460 0.378 0.000 1.123 50 Y HN 0.116 nan 8.280 nan 0.000 0.524 51 N N -0.921 118.006 118.700 0.378 0.000 4.234 51 N HA -0.105 4.635 4.740 0.000 0.000 0.327 51 N C -3.071 172.627 175.510 0.314 0.000 2.179 51 N CA -0.327 52.881 53.050 0.263 0.000 2.901 51 N CB -0.567 38.026 38.487 0.176 0.000 0.327 51 N HN -0.045 nan 8.380 nan 0.000 0.696 52 P HA 0.038 nan 4.420 nan 0.000 0.266 52 P C -0.359 176.885 177.300 -0.093 0.000 1.193 52 P CA 0.613 63.753 63.100 0.067 0.000 0.770 52 P CB 0.427 32.139 31.700 0.020 0.000 0.836 53 T N 2.594 117.007 114.554 -0.236 0.000 2.864 53 T HA 0.321 4.671 4.350 0.000 0.000 0.299 53 T C -0.875 173.540 174.700 -0.475 0.000 1.011 53 T CA -0.335 61.623 62.100 -0.236 0.000 0.975 53 T CB 0.186 68.958 68.868 -0.161 0.000 0.962 53 T HN 0.258 nan 8.240 nan 0.000 0.448 54 W N 2.389 123.434 121.300 -0.425 0.000 2.436 54 W HA 0.543 5.204 4.660 0.000 0.000 0.347 54 W C 0.697 176.688 176.519 -0.880 0.000 1.136 54 W CA -0.524 56.530 57.345 -0.485 0.000 1.286 54 W CB 0.794 30.089 29.460 -0.275 0.000 1.253 54 W HN 0.566 nan 8.180 nan 0.000 0.617 55 H N 0.873 119.761 119.070 -0.304 0.000 2.806 55 H HA 0.476 5.032 4.556 0.000 0.000 0.367 55 H C -1.185 173.880 175.328 -0.438 0.000 1.136 55 H CA -0.935 54.848 56.048 -0.443 0.000 1.178 55 H CB 1.971 31.326 29.762 -0.678 0.000 1.718 55 H HN 0.383 nan 8.280 nan 0.000 0.540 56 C N 3.822 123.043 119.300 -0.131 0.000 2.547 56 C HA 0.676 5.136 4.460 0.000 0.000 0.313 56 C C -1.005 173.939 174.990 -0.077 0.000 1.191 56 C CA -0.386 58.573 59.018 -0.099 0.000 1.474 56 C CB -0.415 27.266 27.740 -0.099 0.000 2.081 56 C HN 0.641 nan 8.230 nan 0.000 0.476 57 I N 5.030 125.555 120.570 -0.075 0.000 2.569 57 I HA 0.700 4.871 4.170 0.000 0.000 0.296 57 I C -0.542 175.430 176.117 -0.241 0.000 1.028 57 I CA -0.507 60.662 61.300 -0.218 0.000 1.082 57 I CB 2.029 39.798 38.000 -0.386 0.000 1.264 57 I HN 0.340 nan 8.210 nan 0.000 0.429 58 V N 3.814 123.560 119.914 -0.280 0.000 2.532 58 V HA 0.901 5.021 4.120 0.000 0.000 0.294 58 V C -0.085 175.938 176.094 -0.118 0.000 1.036 58 V CA -0.293 61.908 62.300 -0.164 0.000 0.876 58 V CB 1.444 33.199 31.823 -0.114 0.000 1.012 58 V HN 0.991 nan 8.190 nan 0.000 0.432 59 G N 3.529 112.365 108.800 0.060 0.000 2.646 59 G HA2 0.557 4.517 3.960 0.000 0.000 0.291 59 G HA3 0.557 4.517 3.960 0.000 0.000 0.291 59 G C -0.314 174.770 174.900 0.307 0.000 1.445 59 G CA -0.588 44.637 45.100 0.208 0.000 0.814 59 G HN 0.468 nan 8.290 nan 0.000 0.495 60 R N -0.568 120.077 120.500 0.241 0.000 2.142 60 R HA 0.186 4.526 4.340 0.000 0.000 0.204 60 R C 0.541 176.947 176.300 0.178 0.000 1.059 60 R CA 0.015 56.226 56.100 0.185 0.000 1.055 60 R CB 0.384 30.758 30.300 0.123 0.000 0.976 60 R HN 0.464 nan 8.270 nan 0.000 0.483 61 N N 0.905 119.730 118.700 0.208 0.000 2.518 61 N HA 0.209 4.949 4.740 0.000 0.000 0.254 61 N C -1.597 174.097 175.510 0.307 0.000 0.979 61 N CA -0.185 52.966 53.050 0.170 0.000 0.930 61 N CB 0.876 39.434 38.487 0.119 0.000 1.152 61 N HN -0.074 nan 8.380 nan 0.000 0.505 62 F N 0.149 120.143 119.950 0.075 0.000 2.746 62 F HA 0.626 5.153 4.527 0.000 0.000 0.311 62 F C -0.884 174.967 175.800 0.084 0.000 1.135 62 F CA -0.915 57.127 58.000 0.069 0.000 0.954 62 F CB 0.574 39.612 39.000 0.063 0.000 1.276 62 F HN 0.216 nan 8.300 nan 0.000 0.440 63 G N 0.310 109.191 108.800 0.135 0.000 2.630 63 G HA2 0.731 4.691 3.960 0.000 0.000 0.296 63 G HA3 0.731 4.691 3.960 0.000 0.000 0.296 63 G C -1.726 173.309 174.900 0.226 0.000 1.285 63 G CA -0.799 44.337 45.100 0.060 0.000 0.958 63 G HN 1.426 nan 8.290 nan 0.000 0.479 64 S N -1.122 114.674 115.700 0.161 0.000 2.572 64 S HA 0.543 5.013 4.470 0.000 0.000 0.274 64 S C -1.893 172.818 174.600 0.185 0.000 1.150 64 S CA -0.731 57.587 58.200 0.197 0.000 0.944 64 S CB 1.788 65.135 63.200 0.245 0.000 1.071 64 S HN 0.631 nan 8.310 nan 0.000 0.479 65 Y N 3.074 123.376 120.300 0.003 0.000 2.356 65 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 65 Y C -0.326 175.536 175.900 -0.063 0.000 0.958 65 Y CA -0.815 57.263 58.100 -0.037 0.000 1.196 65 Y CB 1.233 39.674 38.460 -0.031 0.000 1.137 65 Y HN 0.868 nan 8.280 nan 0.000 0.485 66 V N 1.566 121.256 119.914 -0.373 0.000 3.040 66 V HA 0.752 4.873 4.120 0.000 0.000 0.312 66 V C -0.582 175.243 176.094 -0.449 0.000 1.115 66 V CA -0.834 61.219 62.300 -0.412 0.000 0.998 66 V CB 1.966 33.360 31.823 -0.715 0.000 1.042 66 V HN 0.578 nan 8.190 nan 0.000 0.433 67 T N 2.458 116.826 114.554 -0.310 0.000 2.815 67 T HA 0.695 5.045 4.350 0.000 0.000 0.289 67 T C -0.671 174.006 174.700 -0.037 0.000 1.000 67 T CA -0.235 61.737 62.100 -0.214 0.000 0.958 67 T CB 0.444 69.209 68.868 -0.173 0.000 0.944 67 T HN 1.235 nan 8.240 nan 0.000 0.442 68 H N 0.463 119.492 119.070 -0.068 0.000 2.771 68 H HA 0.820 5.376 4.556 0.000 0.000 0.344 68 H C -0.227 175.127 175.328 0.044 0.000 1.260 68 H CA -1.147 54.963 56.048 0.102 0.000 1.276 68 H CB 1.171 31.097 29.762 0.274 0.000 1.881 68 H HN 0.553 nan 8.280 nan 0.000 0.615 69 E N 0.117 120.390 120.200 0.123 0.000 2.249 69 E HA 0.361 4.711 4.350 0.000 0.000 0.263 69 E C -0.843 175.905 176.600 0.247 0.000 0.950 69 E CA -1.175 55.257 56.400 0.053 0.000 0.827 69 E CB 1.431 31.166 29.700 0.059 0.000 1.220 69 E HN 0.639 nan 8.360 nan 0.000 0.411 70 T N 1.449 116.078 114.554 0.125 0.000 2.932 70 T HA 0.098 4.448 4.350 0.000 0.000 0.312 70 T C 0.177 174.909 174.700 0.053 0.000 1.071 70 T CA -0.153 62.003 62.100 0.093 0.000 1.128 70 T CB 0.124 69.003 68.868 0.018 0.000 0.984 70 T HN 0.672 nan 8.240 nan 0.000 0.549 71 R N 0.654 121.190 120.500 0.060 0.000 3.516 71 R HA -0.169 4.171 4.340 0.000 0.000 0.271 71 R C -0.362 175.804 176.300 -0.223 0.000 1.098 71 R CA 0.842 56.893 56.100 -0.081 0.000 0.732 71 R CB -2.333 27.860 30.300 -0.178 0.000 1.152 71 R HN 0.886 nan 8.270 nan 0.000 0.455 72 H N -2.024 117.177 119.070 0.218 0.000 2.924 72 H HA 0.281 4.837 4.556 0.000 0.000 0.229 72 H C -1.127 174.326 175.328 0.208 0.000 1.345 72 H CA -0.363 55.801 56.048 0.193 0.000 1.044 72 H CB 0.535 30.279 29.762 -0.029 0.000 2.221 72 H HN 0.141 nan 8.280 nan 0.000 0.574 73 F N 1.612 121.573 119.950 0.018 0.000 2.581 73 F HA 0.616 5.143 4.527 0.000 0.000 0.311 73 F C -2.046 173.750 175.800 -0.007 0.000 1.113 73 F CA -1.148 56.758 58.000 -0.156 0.000 0.935 73 F CB 1.448 39.848 39.000 -0.999 0.000 1.232 73 F HN 0.047 nan 8.300 nan 0.000 0.445 74 I N 6.038 126.304 120.570 -0.507 0.000 2.787 74 I HA 0.431 4.601 4.170 0.000 0.000 0.294 74 I C -2.485 173.540 176.117 -0.153 0.000 1.365 74 I CA -0.741 60.466 61.300 -0.156 0.000 1.029 74 I CB 2.330 40.295 38.000 -0.058 0.000 1.313 74 I HN 0.735 nan 8.210 nan 0.000 0.431 75 Y N 8.821 129.150 120.300 0.047 0.000 2.287 75 Y HA 0.553 5.103 4.550 0.000 0.000 0.325 75 Y C -1.875 174.195 175.900 0.283 0.000 1.139 75 Y CA -0.787 57.388 58.100 0.125 0.000 1.167 75 Y CB 0.923 39.426 38.460 0.072 0.000 1.158 75 Y HN 0.462 nan 8.280 nan 0.000 0.434 76 F N 2.668 122.329 119.950 -0.482 0.000 2.650 76 F HA 0.736 5.263 4.527 0.000 0.000 0.320 76 F C -2.146 173.381 175.800 -0.455 0.000 1.091 76 F CA -2.365 55.452 58.000 -0.306 0.000 0.962 76 F CB 0.797 39.745 39.000 -0.087 0.000 1.363 76 F HN 0.223 nan 8.300 nan 0.000 0.482 77 Y N 1.156 121.334 120.300 -0.203 0.000 2.387 77 Y HA 0.592 5.142 4.550 0.000 0.000 0.330 77 Y C -0.374 175.440 175.900 -0.143 0.000 1.133 77 Y CA -0.962 56.990 58.100 -0.246 0.000 1.152 77 Y CB 1.718 40.104 38.460 -0.124 0.000 1.215 77 Y HN 0.484 nan 8.280 nan 0.000 0.466 78 L N 3.601 124.813 121.223 -0.019 0.000 2.335 78 L HA 0.309 4.649 4.340 0.000 0.000 0.268 78 L C 0.750 177.662 176.870 0.070 0.000 1.037 78 L CA 0.464 55.331 54.840 0.045 0.000 0.895 78 L CB -0.017 42.041 42.059 -0.001 0.000 1.266 78 L HN 1.040 nan 8.230 nan 0.000 0.439 79 G N 4.344 113.192 108.800 0.079 0.000 3.099 79 G HA2 -0.446 3.515 3.960 0.000 0.000 0.331 79 G HA3 -0.446 3.515 3.960 0.000 0.000 0.331 79 G C 0.701 175.637 174.900 0.060 0.000 1.216 79 G CA 0.949 46.079 45.100 0.050 0.000 0.977 79 G HN 0.506 nan 8.290 nan 0.000 0.600 80 Q N -0.251 119.600 119.800 0.084 0.000 2.396 80 Q HA 0.468 4.808 4.340 0.000 0.000 0.220 80 Q C 1.167 177.335 176.000 0.279 0.000 0.900 80 Q CA 0.528 56.408 55.803 0.129 0.000 0.925 80 Q CB 0.722 29.500 28.738 0.067 0.000 1.065 80 Q HN 0.478 nan 8.270 nan 0.000 0.535 81 V N 2.150 122.148 119.914 0.139 0.000 2.450 81 V HA 0.242 4.362 4.120 0.000 0.000 0.281 81 V C 0.060 176.065 176.094 -0.149 0.000 1.019 81 V CA -0.287 62.030 62.300 0.029 0.000 1.062 81 V CB 0.183 31.990 31.823 -0.025 0.000 0.979 81 V HN 0.226 nan 8.190 nan 0.000 0.477 82 A N 7.628 130.250 122.820 -0.330 0.000 2.301 82 A HA 0.756 5.076 4.320 0.000 0.000 0.298 82 A C -0.379 176.893 177.584 -0.520 0.000 1.185 82 A CA -0.564 50.955 52.037 -0.863 0.000 0.830 82 A CB 0.366 18.645 19.000 -1.203 0.000 1.112 82 A HN 0.656 nan 8.150 nan 0.000 0.508 83 I N 3.175 123.261 120.570 -0.808 0.000 2.339 83 I HA 0.310 4.480 4.170 0.000 0.000 0.290 83 I C -0.631 175.325 176.117 -0.269 0.000 0.994 83 I CA -0.651 60.325 61.300 -0.539 0.000 1.191 83 I CB 0.969 38.477 38.000 -0.819 0.000 1.343 83 I HN 0.511 nan 8.210 nan 0.000 0.458 84 L N 8.028 129.290 121.223 0.064 0.000 2.272 84 L HA 0.650 4.990 4.340 0.000 0.000 0.289 84 L C -1.159 175.786 176.870 0.127 0.000 1.032 84 L CA -0.433 54.538 54.840 0.218 0.000 0.810 84 L CB 1.342 43.670 42.059 0.449 0.000 1.205 84 L HN 0.561 nan 8.230 nan 0.000 0.422 85 L N 6.809 128.070 121.223 0.063 0.000 2.470 85 L HA 0.802 5.142 4.340 0.000 0.000 0.268 85 L C -1.471 175.464 176.870 0.107 0.000 0.964 85 L CA -0.255 54.590 54.840 0.008 0.000 0.839 85 L CB 1.655 43.629 42.059 -0.140 0.000 1.276 85 L HN 0.599 nan 8.230 nan 0.000 0.403 86 F N 1.954 121.946 119.950 0.070 0.000 2.686 86 F HA 0.676 5.203 4.527 0.000 0.000 0.311 86 F C -1.198 174.624 175.800 0.037 0.000 1.128 86 F CA -1.203 56.851 58.000 0.090 0.000 0.946 86 F CB 1.303 40.354 39.000 0.084 0.000 1.336 86 F HN 0.434 nan 8.300 nan 0.000 0.457 87 K N 0.771 121.013 120.400 -0.264 0.000 2.164 87 K HA 0.721 5.041 4.320 0.000 0.000 0.258 87 K C -1.167 175.370 176.600 -0.105 0.000 0.951 87 K CA -0.577 55.275 56.287 -0.725 0.000 0.844 87 K CB 1.595 33.093 32.500 -1.670 0.000 1.099 87 K HN 0.870 nan 8.250 nan 0.000 0.435 88 S N 2.666 118.335 115.700 -0.052 0.000 2.333 88 S HA 0.516 4.986 4.470 0.000 0.000 0.208 88 S C -0.785 173.865 174.600 0.083 0.000 0.911 88 S CA 0.263 58.517 58.200 0.089 0.000 1.075 88 S CB -0.095 63.229 63.200 0.206 0.000 1.293 88 S HN 1.207 nan 8.310 nan 0.000 0.396 89 G N 0.000 108.790 108.800 -0.017 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925