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 3h31_1_A DATA FIRST_RESID 1 DATA SEQUENCE AELTcTDVSG LTAEEIQMRE SLQYTDHSPY PDKTCANCQL YVPAESPDQc DATA SEQUENCE GGCQLIKGPI HPNGYCTSWV QKAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.610 177.584 0.043 0.000 0.000 1 A CA 0.000 52.058 52.037 0.035 0.000 0.000 1 A CB 0.000 19.021 19.000 0.035 0.000 0.000 2 E N 0.666 120.898 120.200 0.053 0.000 2.373 2 E HA 0.366 4.719 4.350 0.004 0.000 0.263 2 E C -0.331 176.324 176.600 0.092 0.000 1.073 2 E CA -0.601 55.841 56.400 0.070 0.000 0.894 2 E CB 1.244 30.989 29.700 0.075 0.000 1.008 2 E HN 0.655 nan 8.360 nan 0.000 0.420 3 L N 2.152 123.450 121.223 0.125 0.000 2.319 3 L HA 0.207 4.549 4.340 0.004 0.000 0.280 3 L C -0.106 176.900 176.870 0.226 0.000 1.099 3 L CA 0.280 55.202 54.840 0.137 0.000 0.828 3 L CB 0.399 42.502 42.059 0.074 0.000 1.150 3 L HN 0.567 nan 8.230 nan 0.000 0.442 4 T N 0.874 115.537 114.554 0.180 0.000 2.893 4 T HA 0.515 4.867 4.350 0.004 0.000 0.291 4 T C -0.187 174.626 174.700 0.188 0.000 1.028 4 T CA -0.679 61.539 62.100 0.197 0.000 0.995 4 T CB 1.289 70.237 68.868 0.134 0.000 1.051 4 T HN 0.604 nan 8.240 nan 0.000 0.470 5 c N 2.271 121.006 118.600 0.226 0.000 2.887 5 c HA 0.381 4.953 4.570 0.004 0.000 0.240 5 c C 1.710 175.911 174.090 0.184 0.000 1.872 5 c CA -0.199 56.245 56.329 0.192 0.000 1.626 5 c CB -1.565 41.088 42.510 0.238 0.000 3.115 5 c HN 1.086 nan 8.230 nan 0.000 0.488 6 T N -4.454 110.195 114.554 0.159 0.000 3.092 6 T HA 0.059 4.412 4.350 0.004 0.000 0.258 6 T C -0.026 174.729 174.700 0.091 0.000 1.031 6 T CA 0.203 62.394 62.100 0.152 0.000 0.925 6 T CB 0.009 68.969 68.868 0.153 0.000 1.036 6 T HN 0.346 nan 8.240 nan 0.000 0.544 7 D N 2.908 123.347 120.400 0.066 0.000 2.374 7 D HA 0.149 4.792 4.640 0.004 0.000 0.240 7 D C 1.172 177.487 176.300 0.025 0.000 1.229 7 D CA -0.399 53.626 54.000 0.042 0.000 0.895 7 D CB 1.063 41.884 40.800 0.036 0.000 1.046 7 D HN 0.255 nan 8.370 nan 0.000 0.498 8 V N 1.670 121.599 119.914 0.025 0.000 3.444 8 V HA 0.080 4.202 4.120 0.004 0.000 0.308 8 V C 1.661 177.761 176.094 0.010 0.000 1.371 8 V CA 0.445 62.753 62.300 0.012 0.000 1.141 8 V CB -0.530 31.304 31.823 0.019 0.000 1.037 8 V HN 0.443 nan 8.190 nan 0.000 0.433 9 S N 0.784 116.491 115.700 0.012 0.000 2.474 9 S HA 0.019 4.491 4.470 0.004 0.000 0.235 9 S C 1.719 176.322 174.600 0.005 0.000 0.997 9 S CA 1.245 59.451 58.200 0.010 0.000 0.949 9 S CB -0.467 62.740 63.200 0.012 0.000 0.766 9 S HN 0.792 nan 8.310 nan 0.000 0.517 10 G N 0.600 109.401 108.800 0.001 0.000 3.042 10 G HA2 0.402 4.365 3.960 0.004 0.000 0.212 10 G HA3 0.402 4.365 3.960 0.004 0.000 0.212 10 G C 0.248 175.145 174.900 -0.005 0.000 1.166 10 G CA -0.375 44.723 45.100 -0.003 0.000 0.767 10 G HN 0.443 nan 8.290 nan 0.000 0.546 11 L N 1.426 122.647 121.223 -0.004 0.000 2.344 11 L HA 0.387 4.729 4.340 0.004 0.000 0.272 11 L C 1.062 177.931 176.870 -0.001 0.000 1.035 11 L CA -0.939 53.897 54.840 -0.006 0.000 0.807 11 L CB 1.605 43.659 42.059 -0.008 0.000 1.237 11 L HN 0.093 nan 8.230 nan 0.000 0.442 12 T N -1.288 113.265 114.554 -0.002 0.000 2.856 12 T HA 0.198 4.551 4.350 0.004 0.000 0.306 12 T C 1.219 175.922 174.700 0.004 0.000 1.062 12 T CA -0.036 62.064 62.100 0.001 0.000 1.083 12 T CB 1.324 70.192 68.868 -0.000 0.000 0.984 12 T HN 0.684 nan 8.240 nan 0.000 0.542 13 A N 1.122 123.945 122.820 0.006 0.000 1.917 13 A HA -0.128 4.194 4.320 0.004 0.000 0.219 13 A C 2.299 179.888 177.584 0.009 0.000 1.182 13 A CA 1.906 53.949 52.037 0.009 0.000 0.633 13 A CB -1.032 17.973 19.000 0.009 0.000 0.819 13 A HN 0.989 nan 8.150 nan 0.000 0.448 14 E N -0.545 119.659 120.200 0.007 0.000 2.106 14 E HA -0.189 4.163 4.350 0.004 0.000 0.192 14 E C 2.010 178.614 176.600 0.007 0.000 0.984 14 E CA 1.272 57.677 56.400 0.007 0.000 0.806 14 E CB -0.157 29.546 29.700 0.005 0.000 0.750 14 E HN 0.757 nan 8.360 nan 0.000 0.458 15 E N 0.539 120.740 120.200 0.003 0.000 2.106 15 E HA -0.160 4.193 4.350 0.004 0.000 0.192 15 E C 2.081 178.683 176.600 0.004 0.000 0.984 15 E CA 0.764 57.164 56.400 -0.001 0.000 0.806 15 E CB -0.039 29.656 29.700 -0.008 0.000 0.750 15 E HN 0.277 nan 8.360 nan 0.000 0.458 16 I N 1.112 121.687 120.570 0.008 0.000 2.226 16 I HA -0.308 3.865 4.170 0.004 0.000 0.245 16 I C 2.379 178.512 176.117 0.027 0.000 1.100 16 I CA 1.230 62.541 61.300 0.018 0.000 1.374 16 I CB -0.268 37.745 38.000 0.020 0.000 1.057 16 I HN 0.104 nan 8.210 nan 0.000 0.413 17 Q N 0.088 119.902 119.800 0.023 0.000 2.135 17 Q HA -0.253 4.089 4.340 0.004 0.000 0.204 17 Q C 2.311 178.329 176.000 0.030 0.000 0.981 17 Q CA 1.754 57.573 55.803 0.026 0.000 0.856 17 Q CB -0.189 28.561 28.738 0.020 0.000 0.902 17 Q HN 0.537 nan 8.270 nan 0.000 0.425 18 M N 0.239 119.854 119.600 0.024 0.000 2.099 18 M HA -0.212 4.271 4.480 0.004 0.000 0.262 18 M C 2.247 178.571 176.300 0.041 0.000 1.067 18 M CA 1.454 56.770 55.300 0.026 0.000 1.124 18 M CB -0.004 32.606 32.600 0.016 0.000 1.353 18 M HN 0.016 nan 8.290 nan 0.000 0.410 19 R N 0.223 120.748 120.500 0.042 0.000 2.091 19 R HA -0.191 4.151 4.340 0.004 0.000 0.238 19 R C 1.832 178.202 176.300 0.115 0.000 1.136 19 R CA 2.282 58.428 56.100 0.076 0.000 0.959 19 R CB -0.221 30.102 30.300 0.040 0.000 0.856 19 R HN 0.532 nan 8.270 nan 0.000 0.437 20 E N -0.464 119.789 120.200 0.087 0.000 2.072 20 E HA -0.176 4.176 4.350 0.004 0.000 0.191 20 E C 1.952 178.593 176.600 0.069 0.000 0.985 20 E CA 1.259 57.708 56.400 0.082 0.000 0.801 20 E CB -0.116 29.621 29.700 0.061 0.000 0.750 20 E HN 0.273 nan 8.360 nan 0.000 0.452 21 S N 0.938 116.672 115.700 0.057 0.000 2.365 21 S HA -0.147 4.325 4.470 0.004 0.000 0.225 21 S C 1.815 176.448 174.600 0.055 0.000 1.039 21 S CA 1.021 59.251 58.200 0.048 0.000 1.033 21 S CB -0.145 63.078 63.200 0.038 0.000 0.887 21 S HN 0.198 nan 8.310 nan 0.000 0.447 22 L N 0.812 122.073 121.223 0.063 0.000 2.612 22 L HA 0.233 4.575 4.340 0.004 0.000 0.230 22 L C 0.577 177.492 176.870 0.074 0.000 1.140 22 L CA 0.201 55.077 54.840 0.061 0.000 0.896 22 L CB -0.546 41.545 42.059 0.052 0.000 1.065 22 L HN 0.410 nan 8.230 nan 0.000 0.447 23 Q N -1.026 118.828 119.800 0.089 0.000 2.468 23 Q HA -0.276 4.066 4.340 0.004 0.000 0.289 23 Q C -0.169 175.881 176.000 0.085 0.000 1.299 23 Q CA 0.407 56.263 55.803 0.089 0.000 0.838 23 Q CB -2.056 26.739 28.738 0.095 0.000 1.195 23 Q HN 0.504 nan 8.270 nan 0.000 0.456 24 Y N 0.664 120.994 120.300 0.050 0.000 2.712 24 Y HA 0.175 4.729 4.550 0.006 0.000 0.333 24 Y C 0.316 176.266 175.900 0.083 0.000 1.225 24 Y CA 1.487 59.622 58.100 0.058 0.000 1.499 24 Y CB 1.018 39.507 38.460 0.048 0.000 1.288 24 Y HN 0.123 nan 8.280 nan 0.000 0.575 25 T N 4.583 118.464 114.554 -1.122 0.000 2.916 25 T HA 0.223 4.576 4.350 0.004 0.000 0.305 25 T C 0.208 174.355 174.700 -0.923 0.000 1.119 25 T CA -0.768 60.891 62.100 -0.736 0.000 1.008 25 T CB 1.155 69.875 68.868 -0.248 0.000 1.129 25 T HN 0.687 nan 8.240 nan 0.000 0.480 26 D N 1.286 121.441 120.400 -0.408 0.000 2.264 26 D HA 0.045 4.687 4.640 0.004 0.000 0.208 26 D C 0.030 176.033 176.300 -0.495 0.000 0.966 26 D CA 1.252 55.073 54.000 -0.299 0.000 0.864 26 D CB 0.032 40.688 40.800 -0.240 0.000 0.933 26 D HN 0.570 nan 8.370 nan 0.000 0.499 27 H N -0.781 118.149 119.070 -0.233 0.000 2.632 27 H HA 0.301 4.859 4.556 0.003 0.000 0.258 27 H C -0.327 174.900 175.328 -0.169 0.000 1.278 27 H CA -0.454 55.476 56.048 -0.195 0.000 1.352 27 H CB 0.843 30.505 29.762 -0.168 0.000 1.418 27 H HN -0.205 nan 8.280 nan 0.000 0.513 28 S N 3.171 118.830 115.700 -0.068 0.000 2.558 28 S HA -0.021 4.452 4.470 0.004 0.000 0.293 28 S C -0.985 173.491 174.600 -0.205 0.000 1.292 28 S CA -0.991 57.146 58.200 -0.106 0.000 1.063 28 S CB 0.579 63.735 63.200 -0.073 0.000 0.831 28 S HN 0.514 nan 8.310 nan 0.000 0.499 29 P HA 0.051 nan 4.420 nan 0.000 0.233 29 P C -0.699 176.305 177.300 -0.494 0.000 1.167 29 P CA 0.767 63.586 63.100 -0.467 0.000 0.770 29 P CB -0.036 31.263 31.700 -0.668 0.000 0.837 30 Y N 0.105 120.171 120.300 -0.390 0.000 2.328 30 Y HA 0.310 4.861 4.550 0.003 0.000 0.337 30 Y C -1.329 174.410 175.900 -0.268 0.000 0.966 30 Y CA -2.706 55.172 58.100 -0.371 0.000 1.136 30 Y CB 0.918 39.045 38.460 -0.555 0.000 1.170 30 Y HN -0.159 nan 8.280 nan 0.000 0.470 31 P HA -0.130 nan 4.420 nan 0.000 0.220 31 P C 0.385 177.651 177.300 -0.056 0.000 1.148 31 P CA 1.562 64.633 63.100 -0.048 0.000 0.803 31 P CB 0.378 32.056 31.700 -0.037 0.000 0.782 32 D N -1.814 118.529 120.400 -0.094 0.000 2.431 32 D HA 0.069 4.711 4.640 0.004 0.000 0.213 32 D C 0.099 176.259 176.300 -0.232 0.000 1.130 32 D CA -0.004 53.929 54.000 -0.110 0.000 0.834 32 D CB -0.046 40.696 40.800 -0.097 0.000 0.985 32 D HN 0.102 nan 8.370 nan 0.000 0.504 33 K N 0.568 120.745 120.400 -0.371 0.000 2.640 33 K HA 0.424 4.746 4.320 0.004 0.000 0.245 33 K C -0.770 175.658 176.600 -0.287 0.000 0.962 33 K CA -0.405 55.418 56.287 -0.773 0.000 0.896 33 K CB 1.989 33.560 32.500 -1.548 0.000 1.147 33 K HN 0.131 nan 8.250 nan 0.000 0.445 34 T N -2.658 111.936 114.554 0.066 0.000 2.865 34 T HA 0.218 4.571 4.350 0.004 0.000 0.294 34 T C 1.239 176.131 174.700 0.320 0.000 1.119 34 T CA -0.810 61.394 62.100 0.173 0.000 1.007 34 T CB 1.041 69.952 68.868 0.072 0.000 1.225 34 T HN 0.508 nan 8.240 nan 0.000 0.515 35 C N 0.832 120.211 119.300 0.132 0.000 2.413 35 C HA 0.108 4.570 4.460 0.004 0.000 0.277 35 C C 3.222 178.038 174.990 -0.288 0.000 1.265 35 C CA 1.126 60.108 59.018 -0.061 0.000 1.752 35 C CB -1.854 25.716 27.740 -0.283 0.000 1.998 35 C HN 1.007 nan 8.230 nan 0.000 0.489 36 A N 2.046 124.676 122.820 -0.316 0.000 2.125 36 A HA -0.148 4.174 4.320 0.004 0.000 0.219 36 A C 1.558 179.185 177.584 0.073 0.000 1.156 36 A CA 1.912 53.852 52.037 -0.162 0.000 0.671 36 A CB -0.488 18.473 19.000 -0.065 0.000 0.794 36 A HN 0.791 nan 8.150 nan 0.000 0.459 37 N N -1.235 117.568 118.700 0.172 0.000 2.328 37 N HA 0.114 4.856 4.740 0.004 0.000 0.247 37 N C -0.414 175.192 175.510 0.160 0.000 1.165 37 N CA -0.152 53.028 53.050 0.217 0.000 0.873 37 N CB -0.907 37.739 38.487 0.267 0.000 1.125 37 N HN 0.248 nan 8.380 nan 0.000 0.513 38 C N 0.615 119.948 119.300 0.056 0.000 2.358 38 C HA 0.339 4.802 4.460 0.004 0.000 0.342 38 C C 1.661 176.571 174.990 -0.134 0.000 1.234 38 C CA -0.376 58.478 59.018 -0.273 0.000 1.969 38 C CB 0.738 28.397 27.740 -0.134 0.000 2.346 38 C HN 0.501 nan 8.230 nan 0.000 0.525 39 Q N 2.210 121.870 119.800 -0.233 0.000 2.364 39 Q HA -0.040 4.303 4.340 0.004 0.000 0.207 39 Q C 1.191 177.159 176.000 -0.052 0.000 0.970 39 Q CA 1.270 57.001 55.803 -0.121 0.000 0.888 39 Q CB 0.075 28.724 28.738 -0.147 0.000 0.951 39 Q HN 0.780 nan 8.270 nan 0.000 0.469 40 L N -0.509 120.694 121.223 -0.034 0.000 2.607 40 L HA 0.133 4.476 4.340 0.004 0.000 0.228 40 L C 0.237 177.153 176.870 0.077 0.000 1.123 40 L CA -0.424 54.419 54.840 0.005 0.000 0.890 40 L CB 0.054 42.108 42.059 -0.009 0.000 1.103 40 L HN 0.160 nan 8.230 nan 0.000 0.468 41 Y N 0.976 121.262 120.300 -0.024 0.000 2.309 41 Y HA 0.301 4.852 4.550 0.002 0.000 0.327 41 Y C -0.146 175.750 175.900 -0.006 0.000 1.172 41 Y CA -0.638 57.464 58.100 0.004 0.000 1.280 41 Y CB 0.977 39.460 38.460 0.037 0.000 1.234 41 Y HN -0.305 nan 8.280 nan 0.000 0.512 42 V N 8.795 128.310 119.914 -0.665 0.000 2.326 42 V HA 0.317 4.439 4.120 0.004 0.000 0.281 42 V C -2.227 173.330 176.094 -0.895 0.000 1.015 42 V CA -2.075 59.889 62.300 -0.560 0.000 0.823 42 V CB 1.033 32.674 31.823 -0.303 0.000 1.009 42 V HN 0.725 nan 8.190 nan 0.000 0.436 43 P HA 0.188 nan 4.420 nan 0.000 0.269 43 P C 0.075 177.229 177.300 -0.243 0.000 1.217 43 P CA 0.170 63.032 63.100 -0.396 0.000 0.783 43 P CB 0.596 32.251 31.700 -0.075 0.000 0.898 44 A N 2.219 124.970 122.820 -0.114 0.000 2.346 44 A HA 0.058 4.381 4.320 0.004 0.000 0.255 44 A C 1.283 178.835 177.584 -0.053 0.000 1.113 44 A CA 0.067 52.061 52.037 -0.071 0.000 0.798 44 A CB -0.115 18.869 19.000 -0.026 0.000 1.073 44 A HN 0.539 nan 8.150 nan 0.000 0.502 45 E N -0.305 119.870 120.200 -0.043 0.000 2.371 45 E HA 0.068 4.420 4.350 0.004 0.000 0.194 45 E C -0.208 176.381 176.600 -0.018 0.000 1.012 45 E CA 0.875 57.257 56.400 -0.030 0.000 0.860 45 E CB -0.026 29.657 29.700 -0.028 0.000 0.811 45 E HN 0.530 nan 8.360 nan 0.000 0.502 46 S N 0.282 115.973 115.700 -0.015 0.000 2.537 46 S HA 0.276 4.748 4.470 0.004 0.000 0.270 46 S C -2.434 172.162 174.600 -0.006 0.000 1.142 46 S CA -1.166 57.030 58.200 -0.007 0.000 0.870 46 S CB 2.408 65.604 63.200 -0.006 0.000 1.112 46 S HN -0.194 nan 8.310 nan 0.000 0.466 47 P HA 0.038 nan 4.420 nan 0.000 0.234 47 P C -0.204 177.088 177.300 -0.014 0.000 1.167 47 P CA 0.899 63.997 63.100 -0.003 0.000 0.763 47 P CB -0.074 31.630 31.700 0.008 0.000 0.835 48 D N -0.992 119.402 120.400 -0.009 0.000 2.340 48 D HA 0.094 4.736 4.640 0.004 0.000 0.217 48 D C 0.687 176.980 176.300 -0.011 0.000 1.081 48 D CA 0.411 54.407 54.000 -0.006 0.000 0.842 48 D CB 0.235 41.037 40.800 0.004 0.000 0.934 48 D HN 0.315 nan 8.370 nan 0.000 0.511 49 Q N -0.559 119.229 119.800 -0.021 0.000 2.433 49 Q HA 0.469 4.811 4.340 0.004 0.000 0.279 49 Q C -0.701 175.277 176.000 -0.036 0.000 1.105 49 Q CA -0.817 54.974 55.803 -0.021 0.000 0.815 49 Q CB 2.376 31.104 28.738 -0.017 0.000 1.403 49 Q HN 0.023 nan 8.270 nan 0.000 0.435 50 c N 1.282 119.868 118.600 -0.023 0.000 2.652 50 c HA 0.484 5.057 4.570 0.004 0.000 0.412 50 c C 1.279 175.368 174.090 -0.002 0.000 1.294 50 c CA -0.402 55.921 56.329 -0.011 0.000 2.127 50 c CB -0.173 42.348 42.510 0.019 0.000 2.691 50 c HN 0.932 nan 8.230 nan 0.000 0.615 51 G N 0.989 109.823 108.800 0.056 0.000 2.494 51 G HA2 0.639 4.601 3.960 0.004 0.000 0.270 51 G HA3 0.639 4.601 3.960 0.004 0.000 0.270 51 G C 0.036 174.904 174.900 -0.053 0.000 1.423 51 G CA 0.241 45.313 45.100 -0.045 0.000 1.055 51 G HN 1.129 nan 8.290 nan 0.000 0.536 52 G N -2.777 105.911 108.800 -0.186 0.000 2.766 52 G HA2 0.493 4.455 3.960 0.004 0.000 0.288 52 G HA3 0.493 4.455 3.960 0.004 0.000 0.288 52 G C -1.698 173.151 174.900 -0.085 0.000 1.408 52 G CA -0.091 44.946 45.100 -0.105 0.000 0.852 52 G HN 1.164 nan 8.290 nan 0.000 0.487 53 C N -0.752 118.526 119.300 -0.036 0.000 2.783 53 C HA 0.575 5.037 4.460 0.004 0.000 0.312 53 C C 0.955 175.932 174.990 -0.021 0.000 1.182 53 C CA -0.468 58.558 59.018 0.014 0.000 1.432 53 C CB 1.248 29.021 27.740 0.055 0.000 1.933 53 C HN 0.848 nan 8.230 nan 0.000 0.473 54 Q N 1.969 121.760 119.800 -0.016 0.000 2.451 54 Q HA -0.027 4.315 4.340 0.004 0.000 0.206 54 Q C 1.092 177.082 176.000 -0.018 0.000 0.947 54 Q CA 0.695 56.483 55.803 -0.026 0.000 0.937 54 Q CB 0.380 29.100 28.738 -0.030 0.000 1.025 54 Q HN 0.759 nan 8.270 nan 0.000 0.511 55 L N -0.349 120.869 121.223 -0.009 0.000 2.347 55 L HA 0.219 4.561 4.340 0.004 0.000 0.196 55 L C 0.535 177.400 176.870 -0.009 0.000 1.072 55 L CA 0.776 55.613 54.840 -0.006 0.000 0.817 55 L CB 0.607 42.667 42.059 0.001 0.000 1.029 55 L HN -0.034 nan 8.230 nan 0.000 0.478 56 I N 1.079 121.642 120.570 -0.012 0.000 2.359 56 I HA 0.216 4.388 4.170 0.004 0.000 0.294 56 I C -0.064 176.020 176.117 -0.055 0.000 0.987 56 I CA -0.778 60.503 61.300 -0.031 0.000 1.225 56 I CB 1.148 39.124 38.000 -0.040 0.000 1.366 56 I HN 0.011 nan 8.210 nan 0.000 0.466 57 K N 3.634 124.001 120.400 -0.055 0.000 2.090 57 K HA 0.663 4.986 4.320 0.004 0.000 0.250 57 K C 0.347 176.895 176.600 -0.087 0.000 1.004 57 K CA -0.074 56.179 56.287 -0.058 0.000 0.919 57 K CB 1.253 33.730 32.500 -0.039 0.000 1.045 57 K HN 0.921 nan 8.250 nan 0.000 0.471 58 G N 1.287 110.043 108.800 -0.074 0.000 2.685 58 G HA2 -0.154 3.808 3.960 0.004 0.000 0.387 58 G HA3 -0.154 3.808 3.960 0.004 0.000 0.387 58 G C -2.791 172.053 174.900 -0.094 0.000 1.324 58 G CA -0.986 44.068 45.100 -0.078 0.000 0.878 58 G HN 0.433 nan 8.290 nan 0.000 0.527 59 P HA 0.571 nan 4.420 nan 0.000 0.275 59 P C -0.430 176.814 177.300 -0.093 0.000 1.228 59 P CA -0.049 63.022 63.100 -0.049 0.000 0.786 59 P CB 0.899 32.595 31.700 -0.006 0.000 0.927 60 I N 2.275 122.849 120.570 0.006 0.000 2.534 60 I HA 0.214 4.386 4.170 0.004 0.000 0.288 60 I C 0.249 176.536 176.117 0.284 0.000 1.077 60 I CA -0.622 60.731 61.300 0.089 0.000 1.051 60 I CB 1.440 39.535 38.000 0.158 0.000 1.234 60 I HN 0.498 nan 8.210 nan 0.000 0.425 61 H N 8.279 127.514 119.070 0.276 0.000 2.548 61 H HA 0.286 4.844 4.556 0.003 0.000 0.331 61 H C -1.717 173.635 175.328 0.040 0.000 1.093 61 H CA -1.422 54.722 56.048 0.161 0.000 1.367 61 H CB 2.291 32.114 29.762 0.102 0.000 1.455 61 H HN 0.283 nan 8.280 nan 0.000 0.519 62 P HA -0.118 nan 4.420 nan 0.000 0.220 62 P C 0.455 177.757 177.300 0.003 0.000 1.148 62 P CA 0.923 63.897 63.100 -0.211 0.000 0.803 62 P CB 0.582 32.230 31.700 -0.086 0.000 0.782 63 N N -0.298 118.607 118.700 0.341 0.000 2.398 63 N HA 0.062 4.804 4.740 0.004 0.000 0.188 63 N C 1.277 176.782 175.510 -0.008 0.000 1.122 63 N CA 0.331 53.440 53.050 0.099 0.000 0.866 63 N CB -0.289 38.188 38.487 -0.016 0.000 0.970 63 N HN 0.160 nan 8.380 nan 0.000 0.462 64 G N -0.582 108.255 108.800 0.061 0.000 2.535 64 G HA2 0.376 4.338 3.960 0.004 0.000 0.282 64 G HA3 0.376 4.338 3.960 0.004 0.000 0.282 64 G C -1.182 173.799 174.900 0.135 0.000 1.350 64 G CA -0.054 45.054 45.100 0.013 0.000 1.039 64 G HN 0.199 nan 8.290 nan 0.000 0.509 65 Y N -1.731 118.517 120.300 -0.088 0.000 2.604 65 Y HA 0.434 4.988 4.550 0.006 0.000 0.331 65 Y C -0.430 175.506 175.900 0.060 0.000 1.158 65 Y CA -1.399 56.720 58.100 0.033 0.000 1.056 65 Y CB 1.032 39.482 38.460 -0.016 0.000 1.330 65 Y HN 1.025 nan 8.280 nan 0.000 0.457 66 C N 0.937 119.892 119.300 -0.576 0.000 3.236 66 C HA 0.629 5.092 4.460 0.004 0.000 0.312 66 C C 1.198 175.655 174.990 -0.888 0.000 1.374 66 C CA 0.180 58.922 59.018 -0.461 0.000 1.455 66 C CB 1.249 28.975 27.740 -0.023 0.000 1.834 66 C HN 1.127 nan 8.230 nan 0.000 0.460 67 T N -1.133 113.232 114.554 -0.315 0.000 3.113 67 T HA -0.017 4.335 4.350 0.004 0.000 0.263 67 T C 1.106 175.795 174.700 -0.019 0.000 1.143 67 T CA 1.483 63.529 62.100 -0.089 0.000 1.090 67 T CB -0.543 68.384 68.868 0.098 0.000 0.922 67 T HN 0.731 nan 8.240 nan 0.000 0.521 68 S N 0.262 115.936 115.700 -0.042 0.000 2.631 68 S HA 0.167 4.640 4.470 0.004 0.000 0.217 68 S C 0.140 174.771 174.600 0.050 0.000 0.958 68 S CA -0.934 57.277 58.200 0.018 0.000 0.920 68 S CB -0.635 62.569 63.200 0.006 0.000 0.776 68 S HN 0.754 nan 8.310 nan 0.000 0.517 69 W N 2.848 124.047 121.300 -0.168 0.000 2.551 69 W HA 0.035 4.696 4.660 0.002 0.000 0.336 69 W C -0.840 175.667 176.519 -0.020 0.000 1.158 69 W CA 0.406 57.698 57.345 -0.088 0.000 1.258 69 W CB 0.293 29.723 29.460 -0.050 0.000 1.157 69 W HN -0.119 nan 8.180 nan 0.000 0.562 70 V N 8.044 127.573 119.914 -0.641 0.000 2.409 70 V HA 0.121 4.244 4.120 0.004 0.000 0.291 70 V C 0.272 175.734 176.094 -1.053 0.000 1.020 70 V CA -1.023 60.919 62.300 -0.597 0.000 0.848 70 V CB 1.212 32.849 31.823 -0.311 0.000 0.990 70 V HN 0.527 nan 8.190 nan 0.000 0.430 71 Q N 3.867 123.104 119.800 -0.937 0.000 2.330 71 Q HA 0.169 4.512 4.340 0.004 0.000 0.279 71 Q C -0.088 175.689 176.000 -0.372 0.000 1.024 71 Q CA 0.108 55.478 55.803 -0.721 0.000 0.900 71 Q CB 0.656 29.231 28.738 -0.272 0.000 1.221 71 Q HN 0.580 nan 8.270 nan 0.000 0.396 72 K N 1.793 122.031 120.400 -0.271 0.000 2.270 72 K HA 0.289 4.611 4.320 0.004 0.000 0.276 72 K C -0.275 176.276 176.600 -0.081 0.000 1.023 72 K CA -0.316 55.886 56.287 -0.141 0.000 0.955 72 K CB 0.833 33.279 32.500 -0.090 0.000 0.975 72 K HN 0.647 nan 8.250 nan 0.000 0.471 73 A N 2.191 124.974 122.820 -0.062 0.000 2.466 73 A HA 0.308 4.631 4.320 0.004 0.000 0.238 73 A C 0.466 178.039 177.584 -0.019 0.000 1.074 73 A CA 0.660 52.675 52.037 -0.036 0.000 0.774 73 A CB 0.363 19.344 19.000 -0.031 0.000 1.015 73 A HN 0.781 nan 8.150 nan 0.000 0.498 74 T N 0.000 114.549 114.554 -0.009 0.000 0.000 74 T HA 0.000 4.352 4.350 0.004 0.000 0.000 74 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 74 T CB 0.000 68.870 68.868 0.003 0.000 0.000 74 T HN 0.000 nan 8.240 nan 0.000 0.000