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 2p2t_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRKAVIKNAD MSEEMQQDAV DCATQALEKY NIEKDIAAYI KKEFDKKYNP DATA SEQUENCE TWHCIVGRNF GSYVTHETRH FIYFYLGQVA ILLFKSG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.312 176.300 0.020 0.000 2.045 3 D CA 0.000 54.008 54.000 0.013 0.000 0.868 3 D CB 0.000 40.807 40.800 0.011 0.000 0.688 4 R N 1.438 121.955 120.500 0.027 0.000 2.500 4 R HA 0.575 4.916 4.340 0.003 0.000 0.275 4 R C 0.210 176.537 176.300 0.046 0.000 1.051 4 R CA -0.031 56.091 56.100 0.037 0.000 1.088 4 R CB 0.106 30.432 30.300 0.044 0.000 1.063 4 R HN 0.333 nan 8.270 nan 0.000 0.511 5 K N 1.573 122.003 120.400 0.051 0.000 2.316 5 K HA 0.589 4.910 4.320 0.003 0.000 0.267 5 K C -0.525 176.124 176.600 0.082 0.000 1.025 5 K CA -0.183 56.135 56.287 0.052 0.000 0.896 5 K CB 1.403 33.922 32.500 0.032 0.000 1.124 5 K HN 0.769 nan 8.250 nan 0.000 0.451 6 A N 4.125 126.999 122.820 0.091 0.000 2.396 6 A HA 0.367 4.689 4.320 0.003 0.000 0.279 6 A C -0.654 177.002 177.584 0.120 0.000 1.165 6 A CA -0.521 51.600 52.037 0.140 0.000 0.824 6 A CB 0.433 19.501 19.000 0.113 0.000 1.100 6 A HN 0.504 nan 8.150 nan 0.000 0.516 7 V N 5.351 125.368 119.914 0.172 0.000 2.444 7 V HA 0.298 4.419 4.120 0.003 0.000 0.294 7 V C -0.085 176.120 176.094 0.185 0.000 1.022 7 V CA -0.296 62.078 62.300 0.124 0.000 0.850 7 V CB 1.427 33.280 31.823 0.051 0.000 0.992 7 V HN 0.759 nan 8.190 nan 0.000 0.426 8 I N 5.147 125.792 120.570 0.125 0.000 2.342 8 I HA 0.395 4.566 4.170 0.003 0.000 0.291 8 I C 0.920 177.123 176.117 0.143 0.000 1.010 8 I CA -0.402 60.984 61.300 0.143 0.000 1.308 8 I CB 1.431 39.469 38.000 0.064 0.000 1.400 8 I HN 0.605 nan 8.210 nan 0.000 0.488 9 K N 3.357 123.868 120.400 0.185 0.000 2.329 9 K HA 0.189 4.511 4.320 0.003 0.000 0.198 9 K C 0.124 176.897 176.600 0.290 0.000 1.085 9 K CA 0.469 56.891 56.287 0.225 0.000 0.961 9 K CB 0.159 32.820 32.500 0.269 0.000 0.971 9 K HN 0.524 nan 8.250 nan 0.000 0.502 10 N N -0.141 118.783 118.700 0.375 0.000 2.493 10 N HA 0.362 5.104 4.740 0.003 0.000 0.279 10 N C -2.194 173.567 175.510 0.418 0.000 1.082 10 N CA -0.247 53.024 53.050 0.369 0.000 0.963 10 N CB 1.941 40.682 38.487 0.424 0.000 1.627 10 N HN 0.046 nan 8.380 nan 0.000 0.499 11 A N 2.062 125.056 122.820 0.290 0.000 2.455 11 A HA 0.551 4.873 4.320 0.003 0.000 0.300 11 A C -1.674 176.036 177.584 0.210 0.000 1.040 11 A CA -0.574 51.631 52.037 0.281 0.000 0.697 11 A CB 1.348 20.444 19.000 0.159 0.000 1.265 11 A HN 0.575 nan 8.150 nan 0.000 0.407 12 D N 1.851 122.399 120.400 0.246 0.000 2.378 12 D HA 0.562 5.203 4.640 0.003 0.000 0.265 12 D C -0.790 175.593 176.300 0.139 0.000 1.229 12 D CA 0.136 54.222 54.000 0.143 0.000 0.914 12 D CB 0.230 41.095 40.800 0.107 0.000 1.140 12 D HN 0.647 nan 8.370 nan 0.000 0.516 13 M N 2.246 121.901 119.600 0.091 0.000 2.484 13 M HA 0.197 4.679 4.480 0.003 0.000 0.292 13 M C -1.268 175.051 176.300 0.031 0.000 1.123 13 M CA -0.524 54.818 55.300 0.069 0.000 0.910 13 M CB 1.719 34.388 32.600 0.114 0.000 1.782 13 M HN 0.172 nan 8.290 nan 0.000 0.512 14 S N 2.202 117.906 115.700 0.007 0.000 2.599 14 S HA -0.030 4.442 4.470 0.003 0.000 0.303 14 S C 0.599 175.204 174.600 0.009 0.000 1.267 14 S CA 0.981 59.185 58.200 0.007 0.000 1.055 14 S CB 0.590 63.793 63.200 0.006 0.000 0.790 14 S HN 0.820 nan 8.310 nan 0.000 0.500 15 E N 2.555 122.762 120.200 0.011 0.000 2.267 15 E HA -0.130 4.222 4.350 0.003 0.000 0.197 15 E C 1.800 178.401 176.600 0.001 0.000 0.998 15 E CA 1.499 57.902 56.400 0.005 0.000 0.830 15 E CB 0.006 29.710 29.700 0.008 0.000 0.751 15 E HN 0.859 nan 8.360 nan 0.000 0.491 16 E N -0.060 120.146 120.200 0.010 0.000 2.060 16 E HA -0.056 4.296 4.350 0.003 0.000 0.189 16 E C 1.821 178.433 176.600 0.020 0.000 0.974 16 E CA 0.484 56.895 56.400 0.018 0.000 0.808 16 E CB 0.056 29.776 29.700 0.033 0.000 0.768 16 E HN 0.247 nan 8.360 nan 0.000 0.453 17 M N 0.707 120.313 119.600 0.010 0.000 2.358 17 M HA -0.191 4.290 4.480 0.003 0.000 0.264 17 M C 2.106 178.415 176.300 0.014 0.000 1.064 17 M CA 1.291 56.580 55.300 -0.019 0.000 1.093 17 M CB -0.055 32.458 32.600 -0.146 0.000 1.401 17 M HN 0.143 nan 8.290 nan 0.000 0.440 18 Q N -0.130 119.656 119.800 -0.023 0.000 1.965 18 Q HA -0.237 4.105 4.340 0.003 0.000 0.200 18 Q C 2.022 177.947 176.000 -0.125 0.000 0.981 18 Q CA 1.378 57.124 55.803 -0.094 0.000 0.834 18 Q CB -0.403 28.283 28.738 -0.087 0.000 0.900 18 Q HN 0.377 nan 8.270 nan 0.000 0.426 19 Q N 1.288 121.045 119.800 -0.071 0.000 2.308 19 Q HA -0.209 4.132 4.340 0.003 0.000 0.209 19 Q C 1.170 177.159 176.000 -0.020 0.000 0.985 19 Q CA 1.720 57.490 55.803 -0.054 0.000 0.881 19 Q CB -0.177 28.547 28.738 -0.023 0.000 0.917 19 Q HN 0.284 nan 8.270 nan 0.000 0.443 20 D N -1.127 119.283 120.400 0.016 0.000 2.137 20 D HA 0.014 4.656 4.640 0.003 0.000 0.202 20 D C 1.596 177.992 176.300 0.159 0.000 0.970 20 D CA 1.330 55.373 54.000 0.072 0.000 0.837 20 D CB -0.254 40.593 40.800 0.077 0.000 0.981 20 D HN 0.334 nan 8.370 nan 0.000 0.475 21 A N -0.035 122.887 122.820 0.171 0.000 1.933 21 A HA -0.110 4.211 4.320 0.003 0.000 0.218 21 A C 2.419 179.988 177.584 -0.025 0.000 1.175 21 A CA 1.454 53.554 52.037 0.104 0.000 0.628 21 A CB -0.679 18.221 19.000 -0.167 0.000 0.814 21 A HN 0.199 nan 8.150 nan 0.000 0.444 22 V N 0.505 120.315 119.914 -0.173 0.000 2.358 22 V HA -0.229 3.892 4.120 0.003 0.000 0.246 22 V C 2.165 178.311 176.094 0.086 0.000 1.047 22 V CA 2.170 64.428 62.300 -0.070 0.000 1.035 22 V CB -0.858 30.890 31.823 -0.124 0.000 0.658 22 V HN 0.464 nan 8.190 nan 0.000 0.452 23 D N -0.006 120.439 120.400 0.075 0.000 2.092 23 D HA -0.176 4.465 4.640 0.003 0.000 0.193 23 D C 2.176 178.577 176.300 0.168 0.000 0.994 23 D CA 1.931 55.992 54.000 0.102 0.000 0.828 23 D CB -0.568 40.279 40.800 0.078 0.000 0.963 23 D HN 0.466 nan 8.370 nan 0.000 0.450 24 C N 0.877 120.309 119.300 0.219 0.000 2.422 24 C HA 0.011 4.472 4.460 0.003 0.000 0.279 24 C C 2.813 178.027 174.990 0.374 0.000 1.305 24 C CA 0.659 59.868 59.018 0.318 0.000 1.757 24 C CB -1.049 26.890 27.740 0.331 0.000 1.962 24 C HN 0.357 nan 8.230 nan 0.000 0.499 25 A N 0.017 123.000 122.820 0.272 0.000 1.898 25 A HA -0.082 4.240 4.320 0.003 0.000 0.214 25 A C 2.210 179.885 177.584 0.151 0.000 1.183 25 A CA 2.041 54.216 52.037 0.230 0.000 0.622 25 A CB -0.991 18.188 19.000 0.298 0.000 0.824 25 A HN 0.492 nan 8.150 nan 0.000 0.444 26 T N 0.052 114.692 114.554 0.144 0.000 2.788 26 T HA -0.165 4.187 4.350 0.003 0.000 0.268 26 T C 2.054 176.776 174.700 0.037 0.000 1.044 26 T CA 1.754 63.905 62.100 0.084 0.000 1.139 26 T CB -0.217 68.697 68.868 0.078 0.000 0.867 26 T HN 0.575 nan 8.240 nan 0.000 0.454 27 Q N 0.179 120.016 119.800 0.061 0.000 2.119 27 Q HA 0.019 4.361 4.340 0.003 0.000 0.201 27 Q C 2.638 178.487 176.000 -0.252 0.000 0.972 27 Q CA 1.268 57.059 55.803 -0.020 0.000 0.847 27 Q CB -0.209 28.606 28.738 0.128 0.000 0.903 27 Q HN 0.547 nan 8.270 nan 0.000 0.433 28 A N 0.418 123.081 122.820 -0.260 0.000 1.969 28 A HA -0.108 4.213 4.320 0.003 0.000 0.218 28 A C 1.948 179.453 177.584 -0.132 0.000 1.169 28 A CA 0.817 52.605 52.037 -0.415 0.000 0.635 28 A CB -0.416 18.561 19.000 -0.038 0.000 0.810 28 A HN 0.300 nan 8.150 nan 0.000 0.445 29 L N -0.944 120.245 121.223 -0.056 0.000 2.109 29 L HA -0.104 4.238 4.340 0.003 0.000 0.207 29 L C 3.179 180.019 176.870 -0.050 0.000 1.086 29 L CA 1.354 56.180 54.840 -0.024 0.000 0.760 29 L CB -0.542 41.518 42.059 0.002 0.000 0.910 29 L HN 0.623 nan 8.230 nan 0.000 0.437 30 E N 0.724 120.879 120.200 -0.076 0.000 2.106 30 E HA -0.292 4.060 4.350 0.003 0.000 0.192 30 E C 2.098 178.615 176.600 -0.139 0.000 0.984 30 E CA 1.669 58.018 56.400 -0.085 0.000 0.806 30 E CB -0.285 29.372 29.700 -0.071 0.000 0.750 30 E HN 0.501 nan 8.360 nan 0.000 0.458 31 K N -1.877 118.387 120.400 -0.227 0.000 2.029 31 K HA 0.047 4.368 4.320 0.003 0.000 0.205 31 K C 0.121 176.474 176.600 -0.410 0.000 1.042 31 K CA 0.508 56.571 56.287 -0.374 0.000 0.949 31 K CB -0.097 32.066 32.500 -0.563 0.000 0.740 31 K HN 0.393 nan 8.250 nan 0.000 0.442 32 Y N 0.267 120.476 120.300 -0.151 0.000 2.374 32 Y HA 0.214 4.765 4.550 0.001 0.000 0.322 32 Y C 1.143 177.002 175.900 -0.067 0.000 1.275 32 Y CA -0.254 57.790 58.100 -0.094 0.000 1.307 32 Y CB 1.310 39.717 38.460 -0.089 0.000 1.282 32 Y HN 0.141 nan 8.280 nan 0.000 0.509 33 N N -0.379 118.409 118.700 0.146 0.000 2.612 33 N HA 0.157 4.899 4.740 0.003 0.000 0.224 33 N C -0.633 174.909 175.510 0.054 0.000 1.051 33 N CA -0.062 53.028 53.050 0.067 0.000 0.889 33 N CB 0.474 38.985 38.487 0.040 0.000 1.449 33 N HN 0.261 nan 8.380 nan 0.000 0.442 34 I N 2.618 123.224 120.570 0.059 0.000 2.648 34 I HA -0.030 4.142 4.170 0.003 0.000 0.284 34 I C 1.329 177.441 176.117 -0.007 0.000 1.153 34 I CA 0.699 62.011 61.300 0.020 0.000 1.426 34 I CB 0.405 38.413 38.000 0.013 0.000 1.381 34 I HN 0.233 nan 8.210 nan 0.000 0.571 35 E N 4.134 124.321 120.200 -0.022 0.000 2.110 35 E HA -0.227 4.125 4.350 0.003 0.000 0.193 35 E C 1.912 178.468 176.600 -0.073 0.000 0.988 35 E CA 1.187 57.561 56.400 -0.044 0.000 0.804 35 E CB 0.051 29.725 29.700 -0.044 0.000 0.745 35 E HN 0.564 nan 8.360 nan 0.000 0.458 36 K N 1.046 121.403 120.400 -0.073 0.000 2.063 36 K HA -0.234 4.088 4.320 0.003 0.000 0.208 36 K C 1.227 177.749 176.600 -0.130 0.000 1.048 36 K CA 1.894 58.128 56.287 -0.089 0.000 0.928 36 K CB 0.063 32.522 32.500 -0.069 0.000 0.713 36 K HN -0.024 nan 8.250 nan 0.000 0.442 37 D N 0.799 121.102 120.400 -0.163 0.000 2.091 37 D HA -0.073 4.568 4.640 0.003 0.000 0.199 37 D C 2.009 178.049 176.300 -0.433 0.000 0.980 37 D CA 1.175 54.958 54.000 -0.362 0.000 0.831 37 D CB -0.207 40.372 40.800 -0.367 0.000 0.987 37 D HN 0.245 nan 8.370 nan 0.000 0.460 38 I N 1.351 121.800 120.570 -0.202 0.000 2.143 38 I HA -0.351 3.821 4.170 0.003 0.000 0.245 38 I C 2.406 178.501 176.117 -0.037 0.000 1.068 38 I CA 1.508 62.770 61.300 -0.063 0.000 1.326 38 I CB -0.284 37.707 38.000 -0.014 0.000 1.028 38 I HN -0.053 nan 8.210 nan 0.000 0.412 39 A N 0.422 123.195 122.820 -0.079 0.000 1.933 39 A HA -0.109 4.213 4.320 0.003 0.000 0.218 39 A C 2.528 180.077 177.584 -0.058 0.000 1.175 39 A CA 1.786 53.781 52.037 -0.069 0.000 0.628 39 A CB -0.802 18.141 19.000 -0.094 0.000 0.814 39 A HN 0.454 nan 8.150 nan 0.000 0.444 40 A N -1.546 121.219 122.820 -0.091 0.000 1.930 40 A HA -0.069 4.252 4.320 0.003 0.000 0.217 40 A C 2.101 179.665 177.584 -0.033 0.000 1.175 40 A CA 1.523 53.513 52.037 -0.079 0.000 0.627 40 A CB -0.791 18.138 19.000 -0.117 0.000 0.815 40 A HN 0.726 nan 8.150 nan 0.000 0.443 41 Y N 0.733 120.943 120.300 -0.150 0.000 2.128 41 Y HA -0.230 4.325 4.550 0.008 0.000 0.284 41 Y C 1.980 177.882 175.900 0.004 0.000 1.154 41 Y CA 2.085 60.162 58.100 -0.039 0.000 1.149 41 Y CB -0.212 38.273 38.460 0.043 0.000 0.976 41 Y HN 0.281 nan 8.280 nan 0.000 0.505 42 I N 0.099 120.737 120.570 0.113 0.000 2.252 42 I HA -0.264 3.908 4.170 0.003 0.000 0.245 42 I C 2.581 178.650 176.117 -0.080 0.000 1.102 42 I CA 1.296 62.607 61.300 0.018 0.000 1.385 42 I CB -0.544 37.461 38.000 0.009 0.000 1.064 42 I HN 0.138 nan 8.210 nan 0.000 0.414 43 K N 2.016 122.372 120.400 -0.073 0.000 2.009 43 K HA -0.213 4.109 4.320 0.003 0.000 0.210 43 K C 2.027 178.611 176.600 -0.026 0.000 1.049 43 K CA 1.817 58.071 56.287 -0.055 0.000 0.929 43 K CB -0.141 32.331 32.500 -0.046 0.000 0.714 43 K HN 0.241 nan 8.250 nan 0.000 0.440 44 K N 0.482 120.846 120.400 -0.060 0.000 2.097 44 K HA -0.164 4.157 4.320 0.003 0.000 0.205 44 K C 2.161 178.708 176.600 -0.087 0.000 1.050 44 K CA 1.573 57.821 56.287 -0.064 0.000 0.938 44 K CB -0.067 32.384 32.500 -0.081 0.000 0.718 44 K HN 0.268 nan 8.250 nan 0.000 0.442 45 E N 0.087 120.196 120.200 -0.152 0.000 2.077 45 E HA -0.173 4.178 4.350 0.003 0.000 0.193 45 E C 1.533 178.073 176.600 -0.100 0.000 0.989 45 E CA 1.190 57.490 56.400 -0.167 0.000 0.800 45 E CB -0.035 29.517 29.700 -0.248 0.000 0.746 45 E HN 0.165 nan 8.360 nan 0.000 0.452 46 F N 1.104 120.867 119.950 -0.313 0.000 2.259 46 F HA -0.056 4.472 4.527 0.002 0.000 0.298 46 F C 1.963 177.641 175.800 -0.204 0.000 1.088 46 F CA 1.214 58.929 58.000 -0.475 0.000 1.358 46 F CB -0.256 38.006 39.000 -1.231 0.000 1.040 46 F HN 0.067 nan 8.300 nan 0.000 0.505 47 D N -0.089 120.402 120.400 0.152 0.000 2.178 47 D HA -0.166 4.475 4.640 0.003 0.000 0.201 47 D C 2.218 178.573 176.300 0.092 0.000 0.980 47 D CA 1.058 55.205 54.000 0.244 0.000 0.842 47 D CB -0.114 40.765 40.800 0.133 0.000 0.948 47 D HN 0.177 nan 8.370 nan 0.000 0.472 48 K N 0.479 120.870 120.400 -0.016 0.000 1.980 48 K HA -0.089 4.233 4.320 0.003 0.000 0.208 48 K C 1.901 178.416 176.600 -0.142 0.000 1.043 48 K CA 0.930 57.171 56.287 -0.077 0.000 0.938 48 K CB 0.190 32.624 32.500 -0.111 0.000 0.724 48 K HN -0.066 nan 8.250 nan 0.000 0.438 49 K N -0.290 119.946 120.400 -0.274 0.000 1.963 49 K HA -0.114 4.207 4.320 0.003 0.000 0.216 49 K C 0.683 176.961 176.600 -0.538 0.000 1.045 49 K CA 1.387 57.362 56.287 -0.519 0.000 0.954 49 K CB -0.376 31.614 32.500 -0.851 0.000 0.732 49 K HN 0.078 nan 8.250 nan 0.000 0.442 50 Y N 1.491 121.721 120.300 -0.116 0.000 2.300 50 Y HA 0.101 4.652 4.550 0.002 0.000 0.328 50 Y C 0.599 176.640 175.900 0.234 0.000 1.270 50 Y CA -0.865 57.304 58.100 0.114 0.000 1.352 50 Y CB 0.201 38.830 38.460 0.281 0.000 1.286 50 Y HN 0.111 nan 8.280 nan 0.000 0.536 51 N N 2.715 121.608 118.700 0.322 0.000 2.317 51 N HA 0.179 4.921 4.740 0.003 0.000 0.245 51 N C -2.627 172.994 175.510 0.186 0.000 1.294 51 N CA -1.386 51.769 53.050 0.176 0.000 0.924 51 N CB -0.097 38.434 38.487 0.074 0.000 1.186 51 N HN 0.335 nan 8.380 nan 0.000 0.495 52 P HA -0.068 nan 4.420 nan 0.000 0.267 52 P C -0.864 176.311 177.300 -0.208 0.000 1.195 52 P CA 0.502 63.587 63.100 -0.025 0.000 0.773 52 P CB 0.335 32.014 31.700 -0.035 0.000 0.837 53 T N 2.321 116.647 114.554 -0.380 0.000 2.930 53 T HA 0.271 4.623 4.350 0.003 0.000 0.313 53 T C -0.637 173.647 174.700 -0.693 0.000 1.019 53 T CA -0.208 61.672 62.100 -0.368 0.000 1.004 53 T CB 0.046 68.756 68.868 -0.264 0.000 0.987 53 T HN 0.256 nan 8.240 nan 0.000 0.456 54 W N 2.904 123.932 121.300 -0.453 0.000 2.303 54 W HA 0.477 5.139 4.660 0.004 0.000 0.334 54 W C 0.792 176.781 176.519 -0.883 0.000 1.197 54 W CA -0.471 56.558 57.345 -0.526 0.000 1.262 54 W CB 0.610 29.943 29.460 -0.212 0.000 1.153 54 W HN 0.526 nan 8.180 nan 0.000 0.596 55 H N 1.225 120.124 119.070 -0.286 0.000 2.806 55 H HA 0.476 5.033 4.556 0.002 0.000 0.367 55 H C -1.001 174.160 175.328 -0.279 0.000 1.136 55 H CA -1.006 54.810 56.048 -0.387 0.000 1.178 55 H CB 1.895 31.202 29.762 -0.758 0.000 1.718 55 H HN 0.451 nan 8.280 nan 0.000 0.540 56 C N 4.870 124.153 119.300 -0.028 0.000 2.535 56 C HA 0.578 5.039 4.460 0.003 0.000 0.319 56 C C -1.230 173.734 174.990 -0.043 0.000 1.171 56 C CA -0.484 58.518 59.018 -0.027 0.000 1.394 56 C CB -0.103 27.594 27.740 -0.072 0.000 1.990 56 C HN 0.627 nan 8.230 nan 0.000 0.466 57 I N 6.320 126.851 120.570 -0.066 0.000 2.465 57 I HA 0.556 4.728 4.170 0.003 0.000 0.291 57 I C -0.331 175.622 176.117 -0.273 0.000 1.014 57 I CA -0.665 60.490 61.300 -0.241 0.000 1.093 57 I CB 1.455 39.204 38.000 -0.417 0.000 1.267 57 I HN 0.383 nan 8.210 nan 0.000 0.431 58 V N 4.777 124.523 119.914 -0.280 0.000 2.483 58 V HA 0.959 5.080 4.120 0.003 0.000 0.297 58 V C 0.283 176.289 176.094 -0.145 0.000 1.027 58 V CA -0.250 61.944 62.300 -0.176 0.000 0.855 58 V CB 1.664 33.413 31.823 -0.122 0.000 0.995 58 V HN 1.052 nan 8.190 nan 0.000 0.424 59 G N 3.820 112.637 108.800 0.027 0.000 2.506 59 G HA2 0.438 4.400 3.960 0.003 0.000 0.292 59 G HA3 0.438 4.400 3.960 0.003 0.000 0.292 59 G C -0.404 174.622 174.900 0.209 0.000 1.425 59 G CA -0.691 44.490 45.100 0.134 0.000 0.788 59 G HN 0.456 nan 8.290 nan 0.000 0.490 60 R N -0.527 120.070 120.500 0.162 0.000 2.282 60 R HA 0.229 4.570 4.340 0.003 0.000 0.195 60 R C 0.254 176.623 176.300 0.116 0.000 0.909 60 R CA 0.072 56.240 56.100 0.114 0.000 1.039 60 R CB 0.496 30.846 30.300 0.084 0.000 1.015 60 R HN 0.390 nan 8.270 nan 0.000 0.513 61 N N 0.767 119.581 118.700 0.190 0.000 2.594 61 N HA 0.114 4.855 4.740 0.003 0.000 0.280 61 N C -1.725 173.947 175.510 0.271 0.000 1.156 61 N CA -0.274 52.857 53.050 0.135 0.000 0.831 61 N CB 1.120 39.663 38.487 0.093 0.000 1.379 61 N HN -0.050 nan 8.380 nan 0.000 0.536 62 F N -0.112 119.856 119.950 0.031 0.000 2.725 62 F HA 0.719 5.246 4.527 -0.000 0.000 0.309 62 F C -0.660 175.153 175.800 0.021 0.000 1.132 62 F CA -0.957 57.056 58.000 0.022 0.000 0.957 62 F CB 0.754 39.762 39.000 0.014 0.000 1.286 62 F HN 0.192 nan 8.300 nan 0.000 0.440 63 G N 0.527 109.394 108.800 0.112 0.000 2.448 63 G HA2 0.653 4.615 3.960 0.003 0.000 0.324 63 G HA3 0.653 4.615 3.960 0.003 0.000 0.324 63 G C -1.522 173.479 174.900 0.169 0.000 1.203 63 G CA -0.625 44.489 45.100 0.023 0.000 0.954 63 G HN 1.200 nan 8.290 nan 0.000 0.480 64 S N -0.473 115.289 115.700 0.104 0.000 2.599 64 S HA 0.717 5.189 4.470 0.003 0.000 0.287 64 S C -1.584 173.090 174.600 0.123 0.000 1.105 64 S CA -0.883 57.397 58.200 0.133 0.000 0.899 64 S CB 2.146 65.431 63.200 0.140 0.000 1.100 64 S HN 0.792 nan 8.310 nan 0.000 0.482 65 Y N 1.555 121.832 120.300 -0.039 0.000 2.344 65 Y HA 0.527 5.078 4.550 0.002 0.000 0.328 65 Y C -0.733 175.107 175.900 -0.101 0.000 1.067 65 Y CA -0.639 57.421 58.100 -0.068 0.000 1.247 65 Y CB 1.136 39.567 38.460 -0.049 0.000 1.113 65 Y HN 0.957 nan 8.280 nan 0.000 0.465 66 V N 1.216 120.866 119.914 -0.440 0.000 3.113 66 V HA 0.815 4.937 4.120 0.003 0.000 0.316 66 V C -0.710 175.112 176.094 -0.453 0.000 1.125 66 V CA -0.683 61.349 62.300 -0.447 0.000 1.026 66 V CB 2.061 33.353 31.823 -0.884 0.000 1.080 66 V HN 0.555 nan 8.190 nan 0.000 0.444 67 T N 2.363 116.762 114.554 -0.258 0.000 2.807 67 T HA 0.737 5.088 4.350 0.003 0.000 0.279 67 T C -0.929 173.789 174.700 0.030 0.000 0.993 67 T CA -0.146 61.849 62.100 -0.175 0.000 0.970 67 T CB 0.596 69.400 68.868 -0.106 0.000 0.950 67 T HN 1.271 nan 8.240 nan 0.000 0.441 68 H N -0.308 118.782 119.070 0.034 0.000 2.768 68 H HA 0.659 5.217 4.556 0.003 0.000 0.371 68 H C -0.618 174.790 175.328 0.133 0.000 1.151 68 H CA -1.082 55.095 56.048 0.216 0.000 1.165 68 H CB 0.791 30.790 29.762 0.395 0.000 1.722 68 H HN 0.384 nan 8.280 nan 0.000 0.543 69 E N 1.003 121.347 120.200 0.241 0.000 2.414 69 E HA 0.024 4.376 4.350 0.003 0.000 0.263 69 E C -0.075 176.726 176.600 0.335 0.000 1.000 69 E CA 0.106 56.629 56.400 0.204 0.000 0.914 69 E CB 0.567 30.393 29.700 0.210 0.000 0.948 69 E HN 0.594 nan 8.360 nan 0.000 0.444 70 T N 3.369 118.016 114.554 0.155 0.000 2.905 70 T HA -0.110 4.242 4.350 0.003 0.000 0.299 70 T C 0.443 175.178 174.700 0.059 0.000 1.024 70 T CA 0.431 62.605 62.100 0.124 0.000 1.151 70 T CB 0.039 68.926 68.868 0.033 0.000 0.987 70 T HN 0.540 nan 8.240 nan 0.000 0.535 71 R N 2.474 123.019 120.500 0.076 0.000 3.919 71 R HA -0.143 4.199 4.340 0.003 0.000 0.412 71 R C -0.490 175.717 176.300 -0.156 0.000 1.102 71 R CA 1.195 57.244 56.100 -0.085 0.000 1.082 71 R CB -2.559 27.613 30.300 -0.213 0.000 1.671 71 R HN 0.908 nan 8.270 nan 0.000 0.540 72 H N -1.343 117.873 119.070 0.244 0.000 2.535 72 H HA 0.438 4.996 4.556 0.002 0.000 0.232 72 H C -1.089 174.417 175.328 0.296 0.000 1.405 72 H CA -0.209 55.982 56.048 0.238 0.000 1.224 72 H CB 0.459 30.216 29.762 -0.008 0.000 1.763 72 H HN 0.145 nan 8.280 nan 0.000 0.529 73 F N 1.728 121.765 119.950 0.145 0.000 2.630 73 F HA 0.484 5.013 4.527 0.004 0.000 0.325 73 F C -2.206 173.632 175.800 0.064 0.000 1.184 73 F CA -0.835 57.147 58.000 -0.029 0.000 1.011 73 F CB 1.128 39.629 39.000 -0.833 0.000 1.268 73 F HN 0.126 nan 8.300 nan 0.000 0.480 74 I N 6.109 126.467 120.570 -0.353 0.000 2.894 74 I HA 0.517 4.688 4.170 0.003 0.000 0.302 74 I C -2.274 173.754 176.117 -0.149 0.000 1.188 74 I CA -0.946 60.286 61.300 -0.113 0.000 1.014 74 I CB 2.477 40.494 38.000 0.029 0.000 1.242 74 I HN 0.708 nan 8.210 nan 0.000 0.430 75 Y N 7.929 128.253 120.300 0.039 0.000 2.362 75 Y HA 0.633 5.186 4.550 0.004 0.000 0.326 75 Y C -1.806 174.281 175.900 0.312 0.000 1.083 75 Y CA -1.166 56.987 58.100 0.090 0.000 1.073 75 Y CB 1.282 39.789 38.460 0.079 0.000 1.211 75 Y HN 0.454 nan 8.280 nan 0.000 0.433 76 F N 2.975 122.603 119.950 -0.536 0.000 2.741 76 F HA 0.647 5.175 4.527 0.002 0.000 0.311 76 F C -2.479 173.094 175.800 -0.379 0.000 1.149 76 F CA -2.048 55.740 58.000 -0.353 0.000 0.930 76 F CB 0.922 39.851 39.000 -0.118 0.000 1.312 76 F HN 0.301 nan 8.300 nan 0.000 0.450 77 Y N 1.432 121.615 120.300 -0.196 0.000 2.342 77 Y HA 0.667 5.216 4.550 -0.002 0.000 0.334 77 Y C -0.715 175.172 175.900 -0.023 0.000 1.067 77 Y CA -0.846 57.140 58.100 -0.190 0.000 1.128 77 Y CB 1.878 40.269 38.460 -0.115 0.000 1.200 77 Y HN 0.603 nan 8.280 nan 0.000 0.464 78 L N 3.544 124.793 121.223 0.045 0.000 2.295 78 L HA 0.555 4.897 4.340 0.003 0.000 0.281 78 L C 0.594 177.519 176.870 0.091 0.000 1.018 78 L CA 0.497 55.401 54.840 0.107 0.000 0.841 78 L CB 0.542 42.649 42.059 0.080 0.000 1.218 78 L HN 0.934 nan 8.230 nan 0.000 0.424 79 G N 3.219 112.082 108.800 0.104 0.000 2.602 79 G HA2 -0.372 3.590 3.960 0.003 0.000 0.310 79 G HA3 -0.372 3.590 3.960 0.003 0.000 0.310 79 G C 0.681 175.660 174.900 0.131 0.000 1.183 79 G CA 0.692 45.842 45.100 0.085 0.000 0.979 79 G HN 0.531 nan 8.290 nan 0.000 0.545 80 Q N -0.707 119.163 119.800 0.116 0.000 2.317 80 Q HA 0.469 4.810 4.340 0.003 0.000 0.220 80 Q C 1.032 177.126 176.000 0.157 0.000 0.873 80 Q CA 0.161 56.060 55.803 0.160 0.000 0.936 80 Q CB 1.291 30.083 28.738 0.091 0.000 1.105 80 Q HN 0.422 nan 8.270 nan 0.000 0.520 81 V N 1.070 121.020 119.914 0.061 0.000 2.686 81 V HA 0.495 4.617 4.120 0.003 0.000 0.295 81 V C -0.562 175.389 176.094 -0.238 0.000 1.055 81 V CA -0.139 62.137 62.300 -0.040 0.000 1.050 81 V CB 1.198 32.995 31.823 -0.043 0.000 0.984 81 V HN 0.223 nan 8.190 nan 0.000 0.482 82 A N 7.047 129.642 122.820 -0.375 0.000 2.337 82 A HA 0.884 5.206 4.320 0.003 0.000 0.331 82 A C -0.867 176.484 177.584 -0.388 0.000 1.137 82 A CA -0.684 50.903 52.037 -0.750 0.000 0.807 82 A CB 1.103 19.450 19.000 -1.088 0.000 1.250 82 A HN 0.764 nan 8.150 nan 0.000 0.468 83 I N 1.455 121.655 120.570 -0.617 0.000 2.569 83 I HA 0.368 4.539 4.170 0.003 0.000 0.290 83 I C -1.337 174.663 176.117 -0.196 0.000 1.088 83 I CA -0.622 60.388 61.300 -0.484 0.000 1.047 83 I CB 2.087 39.508 38.000 -0.965 0.000 1.237 83 I HN 0.550 nan 8.210 nan 0.000 0.421 84 L N 7.977 129.242 121.223 0.070 0.000 2.356 84 L HA 0.718 5.060 4.340 0.003 0.000 0.277 84 L C -1.741 175.197 176.870 0.113 0.000 0.996 84 L CA -0.577 54.370 54.840 0.178 0.000 0.822 84 L CB 1.631 43.867 42.059 0.295 0.000 1.256 84 L HN 0.530 nan 8.230 nan 0.000 0.413 85 L N 7.056 128.319 121.223 0.066 0.000 2.504 85 L HA 0.693 5.034 4.340 0.003 0.000 0.265 85 L C -1.553 175.468 176.870 0.252 0.000 0.975 85 L CA -0.305 54.586 54.840 0.084 0.000 0.864 85 L CB 1.152 43.140 42.059 -0.118 0.000 1.212 85 L HN 0.552 nan 8.230 nan 0.000 0.416 86 F N 1.909 121.980 119.950 0.201 0.000 2.620 86 F HA 0.734 5.262 4.527 0.001 0.000 0.320 86 F C -0.841 175.011 175.800 0.086 0.000 1.069 86 F CA -1.209 56.912 58.000 0.201 0.000 0.953 86 F CB 1.491 40.610 39.000 0.199 0.000 1.322 86 F HN 0.391 nan 8.300 nan 0.000 0.479 87 K N 1.548 121.855 120.400 -0.155 0.000 2.425 87 K HA 0.598 4.920 4.320 0.003 0.000 0.259 87 K C -1.439 175.095 176.600 -0.110 0.000 0.978 87 K CA -0.373 55.514 56.287 -0.667 0.000 0.883 87 K CB 1.260 32.913 32.500 -1.412 0.000 1.110 87 K HN 0.812 nan 8.250 nan 0.000 0.436 88 S N 2.880 118.594 115.700 0.023 0.000 2.750 88 S HA 0.758 5.229 4.470 0.003 0.000 0.276 88 S C -0.955 173.742 174.600 0.161 0.000 1.165 88 S CA 0.229 58.515 58.200 0.144 0.000 1.047 88 S CB 1.032 64.403 63.200 0.286 0.000 1.056 88 S HN 1.041 nan 8.310 nan 0.000 0.481 89 G N 0.000 108.816 108.800 0.027 0.000 5.446 89 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 89 G CA 0.000 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925