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 2pg1_1_B 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 0.000 176.636 176.600 0.060 0.000 0.988 5 K CA 0.000 56.309 56.287 0.037 0.000 0.838 5 K CB 0.000 32.520 32.500 0.033 0.000 1.064 6 A N 0.533 123.392 122.820 0.065 0.000 2.282 6 A HA 0.734 5.054 4.320 -0.000 0.000 0.319 6 A C -0.254 177.395 177.584 0.108 0.000 1.121 6 A CA -0.021 52.086 52.037 0.116 0.000 0.836 6 A CB 1.628 20.693 19.000 0.108 0.000 1.146 6 A HN 0.849 nan 8.150 nan 0.000 0.494 7 V N 3.060 123.079 119.914 0.176 0.000 2.409 7 V HA 0.245 4.365 4.120 -0.000 0.000 0.290 7 V C -0.673 175.536 176.094 0.192 0.000 1.017 7 V CA -0.498 61.900 62.300 0.163 0.000 0.841 7 V CB 1.201 33.135 31.823 0.186 0.000 1.003 7 V HN 0.655 nan 8.190 nan 0.000 0.426 8 I N 4.811 125.451 120.570 0.117 0.000 2.363 8 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 8 I C 1.085 177.288 176.117 0.144 0.000 1.075 8 I CA -0.046 61.320 61.300 0.110 0.000 1.333 8 I CB 0.840 38.863 38.000 0.039 0.000 1.415 8 I HN 0.639 nan 8.210 nan 0.000 0.502 9 K N 6.983 127.480 120.400 0.161 0.000 2.005 9 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 9 K C 0.417 177.161 176.600 0.240 0.000 1.044 9 K CA 1.246 57.671 56.287 0.230 0.000 0.942 9 K CB 0.224 32.902 32.500 0.296 0.000 0.727 9 K HN 0.701 nan 8.250 nan 0.000 0.439 10 N N -0.574 118.300 118.700 0.291 0.000 2.287 10 N HA 0.524 5.263 4.740 -0.000 0.000 0.289 10 N C -2.054 173.666 175.510 0.351 0.000 1.066 10 N CA -0.295 52.942 53.050 0.313 0.000 0.841 10 N CB 1.835 40.554 38.487 0.388 0.000 1.599 10 N HN 0.270 nan 8.380 nan 0.000 0.476 11 A N 1.907 124.900 122.820 0.289 0.000 2.594 11 A HA 0.441 4.761 4.320 -0.000 0.000 0.295 11 A C -1.884 175.843 177.584 0.239 0.000 1.071 11 A CA -0.513 51.697 52.037 0.290 0.000 0.685 11 A CB 1.954 21.041 19.000 0.146 0.000 1.285 11 A HN 0.666 nan 8.150 nan 0.000 0.405 12 D N 0.924 121.481 120.400 0.262 0.000 2.586 12 D HA 0.492 5.132 4.640 -0.000 0.000 0.254 12 D C -0.805 175.579 176.300 0.140 0.000 1.248 12 D CA 0.149 54.254 54.000 0.174 0.000 0.843 12 D CB 0.164 41.079 40.800 0.192 0.000 1.332 12 D HN 0.735 nan 8.370 nan 0.000 0.523 13 M N 1.589 121.235 119.600 0.076 0.000 2.490 13 M HA 0.347 4.827 4.480 -0.000 0.000 0.286 13 M C -1.064 175.230 176.300 -0.009 0.000 1.185 13 M CA -0.506 54.805 55.300 0.018 0.000 0.912 13 M CB 1.813 34.447 32.600 0.057 0.000 1.744 13 M HN 0.169 nan 8.290 nan 0.000 0.494 14 S N 1.934 117.607 115.700 -0.046 0.000 2.580 14 S HA 0.094 4.564 4.470 -0.000 0.000 0.261 14 S C 0.510 175.097 174.600 -0.023 0.000 1.366 14 S CA 0.317 58.498 58.200 -0.031 0.000 0.996 14 S CB 0.543 63.720 63.200 -0.038 0.000 0.902 14 S HN 0.850 nan 8.310 nan 0.000 0.566 15 E N 1.238 121.430 120.200 -0.013 0.000 2.047 15 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 15 E C 2.182 178.773 176.600 -0.015 0.000 0.987 15 E CA 1.519 57.911 56.400 -0.013 0.000 0.799 15 E CB -0.222 29.475 29.700 -0.006 0.000 0.752 15 E HN 0.964 nan 8.360 nan 0.000 0.449 16 E N 1.092 121.290 120.200 -0.004 0.000 2.077 16 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 16 E C 2.146 178.753 176.600 0.012 0.000 0.989 16 E CA 1.078 57.484 56.400 0.010 0.000 0.800 16 E CB -0.350 29.367 29.700 0.028 0.000 0.746 16 E HN 0.168 nan 8.360 nan 0.000 0.452 17 M N 0.544 120.128 119.600 -0.027 0.000 2.229 17 M HA -0.195 4.284 4.480 -0.000 0.000 0.264 17 M C 2.237 178.528 176.300 -0.016 0.000 1.063 17 M CA 1.606 56.850 55.300 -0.093 0.000 1.114 17 M CB 0.077 32.528 32.600 -0.249 0.000 1.387 17 M HN 0.132 nan 8.290 nan 0.000 0.420 18 Q N -0.348 119.429 119.800 -0.037 0.000 2.050 18 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 18 Q C 2.075 178.007 176.000 -0.113 0.000 0.980 18 Q CA 1.790 57.542 55.803 -0.085 0.000 0.840 18 Q CB -0.240 28.446 28.738 -0.086 0.000 0.898 18 Q HN 0.499 nan 8.270 nan 0.000 0.424 19 Q N 1.262 121.025 119.800 -0.062 0.000 2.061 19 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 19 Q C 1.487 177.478 176.000 -0.017 0.000 0.984 19 Q CA 1.709 57.481 55.803 -0.051 0.000 0.846 19 Q CB -0.252 28.475 28.738 -0.018 0.000 0.902 19 Q HN 0.302 nan 8.270 nan 0.000 0.421 20 D N -0.928 119.498 120.400 0.042 0.000 2.149 20 D HA -0.169 4.470 4.640 -0.000 0.000 0.198 20 D C 1.512 177.927 176.300 0.193 0.000 0.990 20 D CA 1.406 55.477 54.000 0.119 0.000 0.839 20 D CB 0.018 40.923 40.800 0.175 0.000 0.948 20 D HN 0.422 nan 8.370 nan 0.000 0.460 21 A N 0.485 123.403 122.820 0.164 0.000 1.930 21 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 21 A C 2.521 180.053 177.584 -0.087 0.000 1.175 21 A CA 0.979 53.048 52.037 0.053 0.000 0.627 21 A CB -0.529 18.364 19.000 -0.179 0.000 0.815 21 A HN 0.142 nan 8.150 nan 0.000 0.443 22 V N 0.456 120.233 119.914 -0.227 0.000 2.307 22 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 22 V C 2.177 178.277 176.094 0.010 0.000 1.045 22 V CA 2.267 64.448 62.300 -0.197 0.000 1.024 22 V CB -0.965 30.720 31.823 -0.230 0.000 0.651 22 V HN 0.473 nan 8.190 nan 0.000 0.449 23 D N -0.366 120.050 120.400 0.026 0.000 2.106 23 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 23 D C 2.182 178.553 176.300 0.119 0.000 0.997 23 D CA 1.856 55.895 54.000 0.064 0.000 0.834 23 D CB -0.713 40.123 40.800 0.060 0.000 0.956 23 D HN 0.509 nan 8.370 nan 0.000 0.448 24 C N 0.754 120.161 119.300 0.177 0.000 2.413 24 C HA -0.034 4.426 4.460 -0.000 0.000 0.276 24 C C 2.788 177.939 174.990 0.268 0.000 1.248 24 C CA 1.451 60.639 59.018 0.283 0.000 1.742 24 C CB -1.166 26.771 27.740 0.328 0.000 2.017 24 C HN 0.316 nan 8.230 nan 0.000 0.481 25 A N -0.474 122.474 122.820 0.213 0.000 1.930 25 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 25 A C 2.301 179.955 177.584 0.116 0.000 1.175 25 A CA 2.355 54.510 52.037 0.197 0.000 0.627 25 A CB -1.282 17.919 19.000 0.335 0.000 0.815 25 A HN 0.620 nan 8.150 nan 0.000 0.443 26 T N 0.328 114.945 114.554 0.105 0.000 2.684 26 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 26 T C 2.064 176.766 174.700 0.002 0.000 1.036 26 T CA 1.931 64.065 62.100 0.056 0.000 1.148 26 T CB -0.296 68.601 68.868 0.048 0.000 0.863 26 T HN 0.641 nan 8.240 nan 0.000 0.436 27 Q N 0.367 120.159 119.800 -0.014 0.000 2.167 27 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 27 Q C 2.712 178.542 176.000 -0.283 0.000 0.970 27 Q CA 1.150 56.887 55.803 -0.111 0.000 0.855 27 Q CB -0.271 28.430 28.738 -0.062 0.000 0.911 27 Q HN 0.542 nan 8.270 nan 0.000 0.438 28 A N 0.999 123.625 122.820 -0.323 0.000 1.972 28 A HA -0.143 4.176 4.320 -0.000 0.000 0.219 28 A C 2.021 179.574 177.584 -0.052 0.000 1.169 28 A CA 1.044 52.874 52.037 -0.345 0.000 0.635 28 A CB -0.520 18.437 19.000 -0.071 0.000 0.810 28 A HN 0.280 nan 8.150 nan 0.000 0.446 29 L N -0.761 120.440 121.223 -0.037 0.000 2.217 29 L HA -0.115 4.224 4.340 -0.000 0.000 0.211 29 L C 2.238 179.082 176.870 -0.043 0.000 1.107 29 L CA 1.082 55.919 54.840 -0.004 0.000 0.783 29 L CB -0.437 41.626 42.059 0.008 0.000 0.919 29 L HN 0.469 nan 8.230 nan 0.000 0.442 30 E N 0.231 120.380 120.200 -0.085 0.000 2.418 30 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 30 E C 1.393 177.886 176.600 -0.177 0.000 1.026 30 E CA 0.635 56.972 56.400 -0.105 0.000 0.862 30 E CB 0.165 29.808 29.700 -0.094 0.000 0.799 30 E HN 0.501 nan 8.360 nan 0.000 0.518 31 K N -0.634 119.607 120.400 -0.266 0.000 2.412 31 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 31 K C -0.344 175.732 176.600 -0.873 0.000 1.102 31 K CA 0.126 56.080 56.287 -0.554 0.000 1.027 31 K CB 0.836 32.926 32.500 -0.683 0.000 0.931 31 K HN -0.026 nan 8.250 nan 0.000 0.557 32 Y N -0.357 119.894 120.300 -0.083 0.000 2.581 32 Y HA 0.314 4.864 4.550 -0.000 0.000 0.345 32 Y C 0.702 176.581 175.900 -0.034 0.000 1.036 32 Y CA -1.147 56.925 58.100 -0.047 0.000 1.042 32 Y CB 1.349 39.787 38.460 -0.038 0.000 1.289 32 Y HN -0.199 nan 8.280 nan 0.000 0.471 33 N N 0.203 118.989 118.700 0.144 0.000 2.557 33 N HA 0.209 4.948 4.740 -0.000 0.000 0.217 33 N C -0.129 175.425 175.510 0.072 0.000 1.062 33 N CA 0.370 53.465 53.050 0.075 0.000 0.863 33 N CB 1.023 39.535 38.487 0.042 0.000 1.390 33 N HN 0.460 nan 8.380 nan 0.000 0.445 34 I N 2.332 122.952 120.570 0.084 0.000 2.575 34 I HA -0.001 4.169 4.170 -0.000 0.000 0.285 34 I C 1.482 177.620 176.117 0.034 0.000 1.085 34 I CA -0.071 61.260 61.300 0.051 0.000 1.403 34 I CB 1.067 39.093 38.000 0.043 0.000 1.409 34 I HN 0.048 nan 8.210 nan 0.000 0.557 35 E N 4.849 125.059 120.200 0.016 0.000 2.049 35 E HA -0.294 4.055 4.350 -0.000 0.000 0.198 35 E C 1.856 178.438 176.600 -0.031 0.000 1.007 35 E CA 1.881 58.279 56.400 -0.003 0.000 0.809 35 E CB -0.159 29.538 29.700 -0.005 0.000 0.749 35 E HN 0.637 nan 8.360 nan 0.000 0.450 36 K N 1.032 121.411 120.400 -0.035 0.000 2.218 36 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 36 K C 1.131 177.683 176.600 -0.080 0.000 1.046 36 K CA 2.162 58.418 56.287 -0.053 0.000 0.933 36 K CB -0.059 32.418 32.500 -0.039 0.000 0.728 36 K HN 0.018 nan 8.250 nan 0.000 0.454 37 D N 0.771 121.114 120.400 -0.094 0.000 2.183 37 D HA -0.002 4.637 4.640 -0.000 0.000 0.205 37 D C 1.850 177.976 176.300 -0.291 0.000 0.962 37 D CA 0.765 54.627 54.000 -0.230 0.000 0.849 37 D CB 0.099 40.768 40.800 -0.218 0.000 0.978 37 D HN 0.138 nan 8.370 nan 0.000 0.488 38 I N 1.180 121.678 120.570 -0.119 0.000 2.226 38 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 38 I C 2.404 178.505 176.117 -0.028 0.000 1.100 38 I CA 0.857 62.132 61.300 -0.042 0.000 1.374 38 I CB -1.291 36.711 38.000 0.003 0.000 1.057 38 I HN -0.059 nan 8.210 nan 0.000 0.413 39 A N 1.378 124.164 122.820 -0.056 0.000 1.865 39 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 39 A C 2.651 180.205 177.584 -0.049 0.000 1.191 39 A CA 2.444 54.449 52.037 -0.053 0.000 0.623 39 A CB -0.993 17.968 19.000 -0.064 0.000 0.826 39 A HN 0.420 nan 8.150 nan 0.000 0.444 40 A N -1.491 121.283 122.820 -0.077 0.000 1.892 40 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 40 A C 2.181 179.725 177.584 -0.067 0.000 1.188 40 A CA 1.939 53.926 52.037 -0.082 0.000 0.631 40 A CB -1.031 17.898 19.000 -0.119 0.000 0.822 40 A HN 0.815 nan 8.150 nan 0.000 0.447 41 Y N 0.321 120.507 120.300 -0.189 0.000 2.165 41 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 41 Y C 2.027 177.903 175.900 -0.040 0.000 1.155 41 Y CA 2.005 60.038 58.100 -0.111 0.000 1.164 41 Y CB -0.240 38.169 38.460 -0.085 0.000 0.978 41 Y HN 0.303 nan 8.280 nan 0.000 0.513 42 I N 0.155 120.787 120.570 0.104 0.000 2.133 42 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 42 I C 2.631 178.692 176.117 -0.093 0.000 1.074 42 I CA 1.541 62.849 61.300 0.014 0.000 1.342 42 I CB -0.577 37.411 38.000 -0.020 0.000 1.053 42 I HN 0.078 nan 8.210 nan 0.000 0.404 43 K N 1.799 122.148 120.400 -0.086 0.000 2.044 43 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 43 K C 1.993 178.572 176.600 -0.036 0.000 1.049 43 K CA 1.876 58.129 56.287 -0.056 0.000 0.927 43 K CB -0.174 32.305 32.500 -0.035 0.000 0.713 43 K HN 0.319 nan 8.250 nan 0.000 0.443 44 K N 0.236 120.587 120.400 -0.081 0.000 2.057 44 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 44 K C 2.133 178.659 176.600 -0.123 0.000 1.050 44 K CA 1.355 57.585 56.287 -0.095 0.000 0.935 44 K CB -0.132 32.289 32.500 -0.131 0.000 0.715 44 K HN 0.097 nan 8.250 nan 0.000 0.439 45 E N 0.781 120.866 120.200 -0.192 0.000 2.077 45 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 45 E C 1.635 178.180 176.600 -0.091 0.000 0.989 45 E CA 1.394 57.681 56.400 -0.188 0.000 0.800 45 E CB -0.178 29.384 29.700 -0.230 0.000 0.746 45 E HN 0.148 nan 8.360 nan 0.000 0.452 46 F N 0.962 120.717 119.950 -0.326 0.000 2.163 46 F HA -0.062 4.465 4.527 -0.001 0.000 0.297 46 F C 2.018 177.653 175.800 -0.275 0.000 1.094 46 F CA 1.436 59.145 58.000 -0.485 0.000 1.290 46 F CB -0.591 37.709 39.000 -1.166 0.000 1.017 46 F HN 0.057 nan 8.300 nan 0.000 0.483 47 D N 0.075 120.518 120.400 0.072 0.000 2.158 47 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 47 D C 2.151 178.494 176.300 0.071 0.000 0.995 47 D CA 1.373 55.496 54.000 0.205 0.000 0.846 47 D CB -0.125 40.748 40.800 0.122 0.000 0.941 47 D HN 0.247 nan 8.370 nan 0.000 0.456 48 K N 0.128 120.505 120.400 -0.038 0.000 1.991 48 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 48 K C 2.125 178.638 176.600 -0.146 0.000 1.045 48 K CA 0.849 57.085 56.287 -0.085 0.000 0.937 48 K CB -0.073 32.358 32.500 -0.115 0.000 0.720 48 K HN -0.005 nan 8.250 nan 0.000 0.438 49 K N 0.068 120.300 120.400 -0.280 0.000 2.103 49 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 49 K C 0.943 177.203 176.600 -0.566 0.000 1.052 49 K CA 1.317 57.307 56.287 -0.494 0.000 0.945 49 K CB 0.163 32.212 32.500 -0.752 0.000 0.722 49 K HN 0.127 nan 8.250 nan 0.000 0.443 50 Y N 0.946 121.150 120.300 -0.161 0.000 2.531 50 Y HA 0.308 4.857 4.550 -0.001 0.000 0.249 50 Y C -0.507 175.537 175.900 0.240 0.000 1.168 50 Y CA -0.711 57.407 58.100 0.030 0.000 1.226 50 Y CB 0.299 38.759 38.460 0.001 0.000 1.177 50 Y HN 0.047 nan 8.280 nan 0.000 0.527 51 N N -0.411 118.452 118.700 0.271 0.000 4.497 51 N HA -0.123 4.617 4.740 -0.000 0.000 0.341 51 N C -3.070 172.591 175.510 0.252 0.000 1.998 51 N CA -0.089 53.081 53.050 0.201 0.000 2.907 51 N CB -0.217 38.338 38.487 0.113 0.000 0.374 51 N HN -0.017 nan 8.380 nan 0.000 0.762 52 P HA 0.123 nan 4.420 nan 0.000 0.270 52 P C -0.411 176.803 177.300 -0.143 0.000 1.223 52 P CA 0.327 63.442 63.100 0.025 0.000 0.785 52 P CB 0.490 32.190 31.700 -0.000 0.000 0.923 53 T N 1.664 116.048 114.554 -0.284 0.000 2.770 53 T HA 0.358 4.707 4.350 -0.000 0.000 0.283 53 T C -0.849 173.494 174.700 -0.594 0.000 0.988 53 T CA -0.222 61.700 62.100 -0.296 0.000 0.957 53 T CB 0.178 68.917 68.868 -0.216 0.000 0.930 53 T HN 0.270 nan 8.240 nan 0.000 0.443 54 W N 1.973 123.006 121.300 -0.445 0.000 2.497 54 W HA 0.553 5.213 4.660 0.000 0.000 0.359 54 W C 0.422 176.398 176.519 -0.905 0.000 1.131 54 W CA -0.624 56.404 57.345 -0.528 0.000 1.280 54 W CB 0.914 30.272 29.460 -0.169 0.000 1.319 54 W HN 0.537 nan 8.180 nan 0.000 0.626 55 H N 0.993 119.962 119.070 -0.169 0.000 2.865 55 H HA 0.437 4.993 4.556 -0.001 0.000 0.362 55 H C -1.115 174.106 175.328 -0.179 0.000 1.114 55 H CA -1.043 54.811 56.048 -0.322 0.000 1.208 55 H CB 1.726 31.022 29.762 -0.777 0.000 1.727 55 H HN 0.452 nan 8.280 nan 0.000 0.534 56 C N 4.412 123.727 119.300 0.024 0.000 2.535 56 C HA 0.664 5.124 4.460 -0.000 0.000 0.319 56 C C -1.173 173.813 174.990 -0.007 0.000 1.171 56 C CA -0.435 58.590 59.018 0.011 0.000 1.394 56 C CB -0.496 27.215 27.740 -0.048 0.000 1.990 56 C HN 0.627 nan 8.230 nan 0.000 0.466 57 I N 5.813 126.372 120.570 -0.019 0.000 2.466 57 I HA 0.569 4.739 4.170 -0.000 0.000 0.289 57 I C -0.381 175.629 176.117 -0.177 0.000 1.026 57 I CA -0.230 60.974 61.300 -0.161 0.000 1.078 57 I CB 2.003 39.835 38.000 -0.279 0.000 1.249 57 I HN 0.431 nan 8.210 nan 0.000 0.429 58 V N 5.255 125.054 119.914 -0.191 0.000 2.487 58 V HA 0.995 5.115 4.120 -0.000 0.000 0.298 58 V C 0.247 176.322 176.094 -0.032 0.000 1.028 58 V CA -0.298 61.954 62.300 -0.080 0.000 0.860 58 V CB 1.267 33.051 31.823 -0.064 0.000 0.991 58 V HN 0.938 nan 8.190 nan 0.000 0.427 59 G N 3.801 112.735 108.800 0.223 0.000 2.488 59 G HA2 0.494 4.454 3.960 -0.000 0.000 0.301 59 G HA3 0.494 4.454 3.960 -0.000 0.000 0.301 59 G C -0.442 174.680 174.900 0.370 0.000 1.339 59 G CA -0.606 44.677 45.100 0.304 0.000 0.803 59 G HN 0.439 nan 8.290 nan 0.000 0.482 60 R N -0.621 120.048 120.500 0.282 0.000 2.419 60 R HA 0.274 4.614 4.340 -0.000 0.000 0.235 60 R C 0.071 176.459 176.300 0.146 0.000 0.899 60 R CA -0.063 56.142 56.100 0.173 0.000 1.048 60 R CB 0.666 31.030 30.300 0.107 0.000 1.182 60 R HN 0.395 nan 8.270 nan 0.000 0.544 61 N N 0.853 119.696 118.700 0.239 0.000 2.664 61 N HA 0.109 4.849 4.740 -0.000 0.000 0.268 61 N C -1.758 173.926 175.510 0.291 0.000 1.222 61 N CA -0.207 52.938 53.050 0.157 0.000 0.805 61 N CB 1.017 39.572 38.487 0.112 0.000 1.399 61 N HN -0.028 nan 8.380 nan 0.000 0.547 62 F N -0.198 119.800 119.950 0.080 0.000 2.725 62 F HA 0.687 5.213 4.527 -0.000 0.000 0.309 62 F C -0.602 175.232 175.800 0.056 0.000 1.132 62 F CA -0.907 57.131 58.000 0.062 0.000 0.957 62 F CB 0.606 39.643 39.000 0.061 0.000 1.286 62 F HN 0.160 nan 8.300 nan 0.000 0.440 63 G N 0.384 109.299 108.800 0.192 0.000 2.489 63 G HA2 0.702 4.661 3.960 -0.000 0.000 0.327 63 G HA3 0.702 4.661 3.960 -0.000 0.000 0.327 63 G C -1.422 173.600 174.900 0.203 0.000 1.189 63 G CA -0.516 44.634 45.100 0.082 0.000 0.962 63 G HN 1.452 nan 8.290 nan 0.000 0.486 64 S N -1.060 114.711 115.700 0.119 0.000 2.570 64 S HA 0.670 5.139 4.470 -0.000 0.000 0.270 64 S C -1.963 172.740 174.600 0.171 0.000 1.149 64 S CA -0.782 57.508 58.200 0.150 0.000 0.837 64 S CB 2.154 65.446 63.200 0.153 0.000 1.124 64 S HN 1.004 nan 8.310 nan 0.000 0.465 65 Y N 1.749 122.028 120.300 -0.035 0.000 2.325 65 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 65 Y C -0.872 174.975 175.900 -0.089 0.000 1.130 65 Y CA -0.625 57.437 58.100 -0.064 0.000 1.264 65 Y CB 1.253 39.687 38.460 -0.043 0.000 1.128 65 Y HN 1.052 nan 8.280 nan 0.000 0.469 66 V N 1.079 120.788 119.914 -0.341 0.000 3.001 66 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 66 V C -0.586 175.262 176.094 -0.409 0.000 1.099 66 V CA -0.637 61.421 62.300 -0.404 0.000 0.989 66 V CB 2.056 33.421 31.823 -0.763 0.000 1.040 66 V HN 0.525 nan 8.190 nan 0.000 0.434 67 T N 3.207 117.615 114.554 -0.243 0.000 2.823 67 T HA 0.780 5.130 4.350 -0.000 0.000 0.279 67 T C -0.753 173.975 174.700 0.046 0.000 0.998 67 T CA -0.091 61.913 62.100 -0.161 0.000 0.994 67 T CB 0.773 69.559 68.868 -0.136 0.000 0.960 67 T HN 1.303 nan 8.240 nan 0.000 0.448 68 H N -0.666 118.389 119.070 -0.026 0.000 2.980 68 H HA 0.648 5.204 4.556 -0.000 0.000 0.367 68 H C -0.640 174.737 175.328 0.082 0.000 1.206 68 H CA -1.090 55.042 56.048 0.139 0.000 1.126 68 H CB 1.014 30.940 29.762 0.273 0.000 1.838 68 H HN 0.489 nan 8.280 nan 0.000 0.552 69 E N 1.000 121.311 120.200 0.186 0.000 2.392 69 E HA 0.050 4.400 4.350 -0.000 0.000 0.264 69 E C -0.179 176.582 176.600 0.267 0.000 1.024 69 E CA -0.122 56.351 56.400 0.121 0.000 0.903 69 E CB 0.701 30.441 29.700 0.066 0.000 0.963 69 E HN 0.628 nan 8.360 nan 0.000 0.432 70 T N 2.883 117.517 114.554 0.133 0.000 2.906 70 T HA -0.031 4.319 4.350 -0.000 0.000 0.320 70 T C 0.340 175.167 174.700 0.212 0.000 1.088 70 T CA 0.391 62.582 62.100 0.152 0.000 1.120 70 T CB 0.149 69.053 68.868 0.061 0.000 1.000 70 T HN 0.720 nan 8.240 nan 0.000 0.550 71 R N 1.003 121.585 120.500 0.137 0.000 4.000 71 R HA -0.165 4.175 4.340 -0.000 0.000 0.362 71 R C -0.583 175.559 176.300 -0.263 0.000 1.183 71 R CA 1.470 57.537 56.100 -0.055 0.000 1.011 71 R CB -2.382 27.828 30.300 -0.150 0.000 1.501 71 R HN 0.766 nan 8.270 nan 0.000 0.553 72 H N -1.621 117.604 119.070 0.259 0.000 2.439 72 H HA 0.469 5.025 4.556 -0.000 0.000 0.228 72 H C -1.230 174.290 175.328 0.319 0.000 1.423 72 H CA -0.379 55.826 56.048 0.262 0.000 1.386 72 H CB 0.519 30.287 29.762 0.010 0.000 1.641 72 H HN 0.136 nan 8.280 nan 0.000 0.508 73 F N 1.748 121.777 119.950 0.130 0.000 2.635 73 F HA 0.570 5.096 4.527 -0.001 0.000 0.314 73 F C -2.295 173.538 175.800 0.054 0.000 1.119 73 F CA -1.000 56.984 58.000 -0.027 0.000 1.000 73 F CB 1.378 39.930 39.000 -0.748 0.000 1.278 73 F HN 0.219 nan 8.300 nan 0.000 0.446 74 I N 5.934 126.083 120.570 -0.702 0.000 2.753 74 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 74 I C -2.522 173.386 176.117 -0.348 0.000 1.425 74 I CA -0.594 60.498 61.300 -0.346 0.000 1.039 74 I CB 1.907 39.880 38.000 -0.045 0.000 1.349 74 I HN 0.693 nan 8.210 nan 0.000 0.430 75 Y N 8.944 129.103 120.300 -0.235 0.000 2.332 75 Y HA 0.674 5.224 4.550 -0.000 0.000 0.326 75 Y C -1.600 174.290 175.900 -0.016 0.000 0.978 75 Y CA -1.086 56.916 58.100 -0.165 0.000 1.205 75 Y CB 1.105 39.492 38.460 -0.121 0.000 1.131 75 Y HN 0.445 nan 8.280 nan 0.000 0.462 76 F N 3.042 122.576 119.950 -0.693 0.000 2.664 76 F HA 0.748 5.274 4.527 -0.001 0.000 0.317 76 F C -2.340 172.972 175.800 -0.813 0.000 1.108 76 F CA -2.045 55.581 58.000 -0.623 0.000 0.957 76 F CB 1.031 39.873 39.000 -0.263 0.000 1.365 76 F HN 0.192 nan 8.300 nan 0.000 0.475 77 Y N 1.583 121.804 120.300 -0.131 0.000 2.360 77 Y HA 0.758 5.308 4.550 -0.000 0.000 0.337 77 Y C -0.791 175.117 175.900 0.014 0.000 1.039 77 Y CA -0.990 57.007 58.100 -0.173 0.000 1.109 77 Y CB 1.957 40.346 38.460 -0.118 0.000 1.201 77 Y HN 0.755 nan 8.280 nan 0.000 0.458 78 L N 2.105 123.389 121.223 0.101 0.000 2.565 78 L HA 0.750 5.090 4.340 -0.000 0.000 0.261 78 L C 0.138 177.050 176.870 0.069 0.000 0.932 78 L CA 0.329 55.246 54.840 0.129 0.000 0.878 78 L CB 1.740 43.918 42.059 0.198 0.000 1.333 78 L HN 0.793 nan 8.230 nan 0.000 0.409 79 G N 3.360 112.199 108.800 0.065 0.000 2.596 79 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.295 79 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.295 79 G C 0.009 174.932 174.900 0.038 0.000 1.240 79 G CA 0.439 45.564 45.100 0.041 0.000 0.985 79 G HN 0.688 nan 8.290 nan 0.000 0.555 80 Q N 0.466 120.284 119.800 0.031 0.000 2.212 80 Q HA 0.416 4.755 4.340 -0.000 0.000 0.213 80 Q C 0.705 176.733 176.000 0.047 0.000 0.874 80 Q CA 0.886 56.707 55.803 0.031 0.000 0.965 80 Q CB 0.118 28.870 28.738 0.023 0.000 1.074 80 Q HN 1.371 nan 8.270 nan 0.000 0.473 81 V N -3.881 116.063 119.914 0.052 0.000 3.114 81 V HA 0.954 5.074 4.120 -0.000 0.000 0.308 81 V C -0.646 175.463 176.094 0.026 0.000 1.168 81 V CA -1.645 60.692 62.300 0.061 0.000 1.015 81 V CB 1.631 33.475 31.823 0.035 0.000 1.050 81 V HN 0.003 nan 8.190 nan 0.000 0.433 82 A N 3.010 125.850 122.820 0.034 0.000 2.304 82 A HA 0.914 5.234 4.320 -0.000 0.000 0.301 82 A C -0.439 176.966 177.584 -0.299 0.000 1.132 82 A CA -0.616 51.256 52.037 -0.277 0.000 0.819 82 A CB 0.402 19.273 19.000 -0.215 0.000 1.094 82 A HN 0.928 nan 8.150 nan 0.000 0.492 83 I N 2.087 122.215 120.570 -0.737 0.000 2.478 83 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 83 I C -1.184 174.679 176.117 -0.424 0.000 1.042 83 I CA -0.588 60.334 61.300 -0.630 0.000 1.067 83 I CB 1.872 39.177 38.000 -1.158 0.000 1.233 83 I HN 0.539 nan 8.210 nan 0.000 0.431 84 L N 8.108 129.337 121.223 0.010 0.000 2.298 84 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 84 L C -1.558 175.387 176.870 0.124 0.000 1.013 84 L CA -0.432 54.519 54.840 0.184 0.000 0.824 84 L CB 1.461 43.746 42.059 0.376 0.000 1.221 84 L HN 0.554 nan 8.230 nan 0.000 0.418 85 L N 6.997 128.266 121.223 0.075 0.000 2.406 85 L HA 0.816 5.155 4.340 -0.000 0.000 0.272 85 L C -1.478 175.577 176.870 0.308 0.000 0.980 85 L CA -0.291 54.617 54.840 0.112 0.000 0.831 85 L CB 1.492 43.481 42.059 -0.117 0.000 1.253 85 L HN 0.586 nan 8.230 nan 0.000 0.406 86 F N 2.244 122.353 119.950 0.265 0.000 2.654 86 F HA 0.645 5.172 4.527 -0.001 0.000 0.308 86 F C -1.190 174.693 175.800 0.138 0.000 1.108 86 F CA -1.119 57.048 58.000 0.277 0.000 0.957 86 F CB 1.304 40.467 39.000 0.271 0.000 1.309 86 F HN 0.447 nan 8.300 nan 0.000 0.446 87 K N 1.399 121.686 120.400 -0.188 0.000 2.130 87 K HA 0.683 5.002 4.320 -0.000 0.000 0.268 87 K C -1.122 175.425 176.600 -0.088 0.000 0.983 87 K CA -0.628 55.247 56.287 -0.687 0.000 0.893 87 K CB 1.453 33.161 32.500 -1.321 0.000 1.066 87 K HN 0.840 nan 8.250 nan 0.000 0.450 88 S N 2.407 118.038 115.700 -0.114 0.000 2.325 88 S HA 0.508 4.978 4.470 -0.000 0.000 0.228 88 S C -0.865 173.763 174.600 0.047 0.000 0.942 88 S CA 0.221 58.477 58.200 0.094 0.000 1.070 88 S CB 0.081 63.488 63.200 0.345 0.000 1.232 88 S HN 1.140 nan 8.310 nan 0.000 0.405 89 G N 0.000 108.776 108.800 -0.040 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 45.077 45.100 -0.038 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925