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 1jra_1_C DATA FIRST_RESID 7 DATA SEQUENCE DDKVKKEVGR ASWKYFHTLL ARFPDEPTPE EREKLHTFIG LYAELYPCGE DATA SEQUENCE CSYHFVKLIE KYPVQTSSRT AAAMWGcHIH NKVNEYLKKD IYDcATILED DATA SEQUENCE YDCGC 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.312 176.300 0.019 0.000 2.045 7 D CA 0.000 54.006 54.000 0.011 0.000 0.868 7 D CB 0.000 40.805 40.800 0.008 0.000 0.688 8 D N -0.661 119.752 120.400 0.021 0.000 1.825 8 D HA -0.039 4.604 4.640 0.005 0.000 0.468 8 D C 1.297 177.616 176.300 0.031 0.000 1.150 8 D CA 0.175 54.193 54.000 0.030 0.000 1.197 8 D CB 0.076 40.892 40.800 0.028 0.000 2.044 8 D HN 0.067 nan 8.370 nan 0.000 0.452 9 K N 1.516 121.930 120.400 0.024 0.000 2.057 9 K HA -0.050 4.273 4.320 0.005 0.000 0.207 9 K C 2.017 178.631 176.600 0.023 0.000 1.049 9 K CA 1.479 57.781 56.287 0.024 0.000 0.931 9 K CB 0.125 32.636 32.500 0.018 0.000 0.714 9 K HN -0.036 nan 8.250 nan 0.000 0.440 10 V N 1.571 121.493 119.914 0.014 0.000 2.343 10 V HA -0.231 3.891 4.120 0.005 0.000 0.247 10 V C 2.398 178.498 176.094 0.010 0.000 1.051 10 V CA 1.919 64.221 62.300 0.004 0.000 1.036 10 V CB -0.453 31.364 31.823 -0.009 0.000 0.654 10 V HN 0.395 nan 8.190 nan 0.000 0.451 11 K N 0.202 120.615 120.400 0.022 0.000 2.063 11 K HA -0.226 4.097 4.320 0.005 0.000 0.208 11 K C 2.231 178.867 176.600 0.059 0.000 1.048 11 K CA 1.681 57.993 56.287 0.041 0.000 0.928 11 K CB -0.097 32.436 32.500 0.055 0.000 0.713 11 K HN 0.417 nan 8.250 nan 0.000 0.442 12 K N 0.268 120.703 120.400 0.059 0.000 2.057 12 K HA -0.166 4.157 4.320 0.005 0.000 0.206 12 K C 2.145 178.791 176.600 0.078 0.000 1.050 12 K CA 1.419 57.752 56.287 0.077 0.000 0.935 12 K CB -0.042 32.499 32.500 0.069 0.000 0.715 12 K HN 0.278 nan 8.250 nan 0.000 0.439 13 E N 0.904 121.137 120.200 0.054 0.000 2.051 13 E HA -0.166 4.187 4.350 0.005 0.000 0.192 13 E C 1.875 178.502 176.600 0.044 0.000 0.991 13 E CA 1.108 57.538 56.400 0.049 0.000 0.799 13 E CB 0.194 29.912 29.700 0.029 0.000 0.748 13 E HN 0.009 nan 8.360 nan 0.000 0.449 14 V N 0.554 120.480 119.914 0.019 0.000 2.515 14 V HA -0.136 3.987 4.120 0.005 0.000 0.250 14 V C 2.305 178.411 176.094 0.021 0.000 1.058 14 V CA 1.645 63.937 62.300 -0.013 0.000 1.064 14 V CB -0.646 31.129 31.823 -0.080 0.000 0.675 14 V HN 0.480 nan 8.190 nan 0.000 0.461 15 G N 0.015 108.850 108.800 0.058 0.000 2.421 15 G HA2 -0.224 3.739 3.960 0.005 0.000 0.216 15 G HA3 -0.224 3.739 3.960 0.005 0.000 0.216 15 G C 1.743 176.712 174.900 0.115 0.000 1.171 15 G CA 0.601 45.722 45.100 0.036 0.000 0.775 15 G HN 0.403 nan 8.290 nan 0.000 0.543 16 R N 0.507 121.126 120.500 0.199 0.000 2.091 16 R HA -0.049 4.294 4.340 0.005 0.000 0.238 16 R C 3.011 179.462 176.300 0.251 0.000 1.136 16 R CA 1.259 57.520 56.100 0.269 0.000 0.959 16 R CB -0.409 30.005 30.300 0.190 0.000 0.856 16 R HN 0.367 nan 8.270 nan 0.000 0.437 17 A N 0.577 123.494 122.820 0.162 0.000 1.898 17 A HA -0.129 4.193 4.320 0.005 0.000 0.216 17 A C 2.233 179.934 177.584 0.195 0.000 1.181 17 A CA 1.679 53.809 52.037 0.156 0.000 0.620 17 A CB -0.369 18.680 19.000 0.081 0.000 0.819 17 A HN 0.238 nan 8.150 nan 0.000 0.442 18 S N -1.215 114.558 115.700 0.122 0.000 2.368 18 S HA -0.198 4.275 4.470 0.005 0.000 0.225 18 S C 1.615 176.338 174.600 0.206 0.000 1.030 18 S CA 1.297 59.593 58.200 0.159 0.000 0.999 18 S CB -0.525 62.699 63.200 0.040 0.000 0.844 18 S HN 0.783 nan 8.310 nan 0.000 0.459 19 W N 1.817 123.184 121.300 0.113 0.000 2.388 19 W HA -0.073 4.589 4.660 0.003 0.000 0.294 19 W C 2.517 179.167 176.519 0.220 0.000 1.212 19 W CA 0.688 58.058 57.345 0.042 0.000 1.271 19 W CB -0.142 29.338 29.460 0.034 0.000 1.126 19 W HN 0.163 nan 8.180 nan 0.000 0.535 20 K N 0.487 121.198 120.400 0.518 0.000 2.009 20 K HA -0.293 4.030 4.320 0.005 0.000 0.210 20 K C 1.937 178.776 176.600 0.399 0.000 1.049 20 K CA 2.043 58.626 56.287 0.493 0.000 0.929 20 K CB -1.303 31.431 32.500 0.390 0.000 0.714 20 K HN 0.282 nan 8.250 nan 0.000 0.440 21 Y N 0.082 120.527 120.300 0.243 0.000 2.114 21 Y HA -0.192 4.360 4.550 0.004 0.000 0.284 21 Y C 1.958 177.949 175.900 0.153 0.000 1.143 21 Y CA 2.067 60.279 58.100 0.186 0.000 1.135 21 Y CB -0.955 37.614 38.460 0.183 0.000 0.980 21 Y HN 0.156 nan 8.280 nan 0.000 0.499 22 F N 0.860 120.666 119.950 -0.240 0.000 2.063 22 F HA -0.343 4.188 4.527 0.005 0.000 0.298 22 F C 2.552 178.085 175.800 -0.445 0.000 1.109 22 F CA 2.598 60.314 58.000 -0.474 0.000 1.212 22 F CB -0.800 37.976 39.000 -0.372 0.000 0.973 22 F HN 0.198 nan 8.300 nan 0.000 0.480 23 H N -0.910 118.056 119.070 -0.173 0.000 2.457 23 H HA -0.053 4.505 4.556 0.004 0.000 0.294 23 H C 2.218 177.293 175.328 -0.421 0.000 1.064 23 H CA 1.708 57.417 56.048 -0.566 0.000 1.330 23 H CB -0.743 28.180 29.762 -1.398 0.000 1.395 23 H HN 0.318 nan 8.280 nan 0.000 0.541 24 T N 1.441 115.936 114.554 -0.097 0.000 2.857 24 T HA -0.054 4.299 4.350 0.005 0.000 0.266 24 T C 2.261 176.913 174.700 -0.080 0.000 1.048 24 T CA 0.477 62.610 62.100 0.056 0.000 1.139 24 T CB -0.247 68.715 68.868 0.157 0.000 0.874 24 T HN 0.209 nan 8.240 nan 0.000 0.455 25 L N 0.677 121.740 121.223 -0.267 0.000 2.046 25 L HA -0.022 4.320 4.340 0.005 0.000 0.208 25 L C 2.139 178.851 176.870 -0.262 0.000 1.077 25 L CA 1.405 56.045 54.840 -0.334 0.000 0.747 25 L CB -0.285 41.392 42.059 -0.637 0.000 0.896 25 L HN 0.245 nan 8.230 nan 0.000 0.432 26 L N -0.286 120.737 121.223 -0.334 0.000 2.093 26 L HA -0.114 4.229 4.340 0.005 0.000 0.208 26 L C 2.714 179.553 176.870 -0.052 0.000 1.085 26 L CA 0.944 55.638 54.840 -0.244 0.000 0.755 26 L CB -0.765 41.100 42.059 -0.324 0.000 0.904 26 L HN 0.319 nan 8.230 nan 0.000 0.435 27 A N -0.415 122.390 122.820 -0.025 0.000 2.168 27 A HA -0.139 4.184 4.320 0.005 0.000 0.215 27 A C 2.239 179.860 177.584 0.062 0.000 1.152 27 A CA 1.036 53.106 52.037 0.054 0.000 0.716 27 A CB -0.326 18.740 19.000 0.109 0.000 0.794 27 A HN 0.222 nan 8.150 nan 0.000 0.465 28 R N -1.853 118.675 120.500 0.046 0.000 2.334 28 R HA 0.281 4.624 4.340 0.005 0.000 0.216 28 R C -0.033 176.310 176.300 0.071 0.000 0.905 28 R CA -0.640 55.486 56.100 0.044 0.000 1.064 28 R CB -0.619 29.692 30.300 0.019 0.000 1.046 28 R HN 0.349 nan 8.270 nan 0.000 0.508 29 F N 1.395 121.299 119.950 -0.077 0.000 2.545 29 F HA 0.233 4.763 4.527 0.005 0.000 0.348 29 F C -1.838 173.933 175.800 -0.047 0.000 1.163 29 F CA -2.390 55.564 58.000 -0.076 0.000 1.331 29 F CB 0.377 39.325 39.000 -0.088 0.000 1.138 29 F HN -0.009 nan 8.300 nan 0.000 0.602 30 P HA 0.016 nan 4.420 nan 0.000 0.269 30 P C 0.032 177.174 177.300 -0.264 0.000 1.209 30 P CA 0.130 62.970 63.100 -0.434 0.000 0.776 30 P CB 0.588 31.971 31.700 -0.528 0.000 0.876 31 D N 1.291 121.612 120.400 -0.131 0.000 2.144 31 D HA -0.103 4.540 4.640 0.005 0.000 0.200 31 D C 0.045 176.307 176.300 -0.062 0.000 0.978 31 D CA 1.484 55.450 54.000 -0.057 0.000 0.833 31 D CB 0.317 41.096 40.800 -0.035 0.000 0.961 31 D HN 0.564 nan 8.370 nan 0.000 0.470 32 E N 1.322 121.461 120.200 -0.102 0.000 3.037 32 E HA 0.199 4.552 4.350 0.005 0.000 0.220 32 E C -2.369 174.150 176.600 -0.134 0.000 1.142 32 E CA -1.374 54.977 56.400 -0.083 0.000 0.888 32 E CB 1.903 31.570 29.700 -0.056 0.000 1.329 32 E HN 0.150 nan 8.360 nan 0.000 0.409 33 P HA -0.010 nan 4.420 nan 0.000 0.271 33 P C 0.188 177.428 177.300 -0.099 0.000 1.216 33 P CA -0.146 62.805 63.100 -0.249 0.000 0.776 33 P CB 0.981 32.460 31.700 -0.369 0.000 0.881 34 T N -0.013 114.488 114.554 -0.089 0.000 2.828 34 T HA 0.205 4.558 4.350 0.005 0.000 0.290 34 T C -1.789 172.910 174.700 -0.002 0.000 1.019 34 T CA -1.501 60.576 62.100 -0.038 0.000 1.031 34 T CB -0.073 68.773 68.868 -0.036 0.000 1.001 34 T HN 0.157 nan 8.240 nan 0.000 0.531 35 P HA -0.057 nan 4.420 nan 0.000 0.218 35 P C 1.453 178.772 177.300 0.032 0.000 1.148 35 P CA 0.911 64.021 63.100 0.018 0.000 0.822 35 P CB 0.080 31.783 31.700 0.005 0.000 0.784 36 E N 0.192 120.406 120.200 0.024 0.000 2.110 36 E HA -0.218 4.135 4.350 0.005 0.000 0.193 36 E C 1.641 178.279 176.600 0.064 0.000 0.988 36 E CA 1.096 57.517 56.400 0.035 0.000 0.804 36 E CB -0.155 29.557 29.700 0.020 0.000 0.745 36 E HN 0.310 nan 8.360 nan 0.000 0.458 37 E N 0.010 120.248 120.200 0.063 0.000 2.107 37 E HA -0.130 4.223 4.350 0.005 0.000 0.191 37 E C 2.254 179.032 176.600 0.296 0.000 0.982 37 E CA 0.608 57.084 56.400 0.126 0.000 0.809 37 E CB 0.010 29.697 29.700 -0.023 0.000 0.756 37 E HN 0.204 nan 8.360 nan 0.000 0.459 38 R N 0.866 121.515 120.500 0.249 0.000 2.092 38 R HA -0.130 4.213 4.340 0.005 0.000 0.231 38 R C 2.319 178.697 176.300 0.130 0.000 1.119 38 R CA 1.184 57.430 56.100 0.243 0.000 0.970 38 R CB -0.143 30.242 30.300 0.142 0.000 0.864 38 R HN 0.221 nan 8.270 nan 0.000 0.440 39 E N 1.449 121.711 120.200 0.104 0.000 2.072 39 E HA -0.184 4.169 4.350 0.005 0.000 0.191 39 E C 1.614 178.293 176.600 0.131 0.000 0.985 39 E CA 1.197 57.654 56.400 0.094 0.000 0.801 39 E CB 0.202 29.939 29.700 0.061 0.000 0.750 39 E HN 0.197 nan 8.360 nan 0.000 0.452 40 K N 0.205 120.680 120.400 0.126 0.000 2.032 40 K HA -0.189 4.134 4.320 0.005 0.000 0.209 40 K C 2.264 178.943 176.600 0.131 0.000 1.048 40 K CA 1.263 57.627 56.287 0.129 0.000 0.927 40 K CB -0.254 32.318 32.500 0.119 0.000 0.712 40 K HN 0.146 nan 8.250 nan 0.000 0.441 41 L N 0.690 121.959 121.223 0.077 0.000 2.046 41 L HA -0.182 4.160 4.340 0.005 0.000 0.208 41 L C 2.297 179.162 176.870 -0.008 0.000 1.077 41 L CA 1.930 56.731 54.840 -0.064 0.000 0.747 41 L CB -0.673 41.111 42.059 -0.459 0.000 0.896 41 L HN 0.230 nan 8.230 nan 0.000 0.432 42 H N -1.215 117.810 119.070 -0.074 0.000 2.321 42 H HA -0.147 4.412 4.556 0.005 0.000 0.300 42 H C 1.973 177.302 175.328 0.002 0.000 1.087 42 H CA 2.435 58.436 56.048 -0.078 0.000 1.319 42 H CB -0.219 29.501 29.762 -0.070 0.000 1.379 42 H HN 0.344 nan 8.280 nan 0.000 0.501 43 T N 0.302 114.910 114.554 0.089 0.000 2.746 43 T HA -0.167 4.186 4.350 0.005 0.000 0.267 43 T C 1.706 176.443 174.700 0.062 0.000 1.039 43 T CA 1.308 63.446 62.100 0.064 0.000 1.142 43 T CB -0.606 68.338 68.868 0.126 0.000 0.866 43 T HN 0.350 nan 8.240 nan 0.000 0.444 44 F N 2.001 121.950 119.950 -0.002 0.000 2.102 44 F HA -0.100 4.430 4.527 0.004 0.000 0.298 44 F C 1.937 177.791 175.800 0.090 0.000 1.105 44 F CA 1.037 59.065 58.000 0.047 0.000 1.239 44 F CB -0.353 38.664 39.000 0.029 0.000 0.991 44 F HN 0.004 nan 8.300 nan 0.000 0.474 45 I N 0.964 121.553 120.570 0.030 0.000 2.264 45 I HA -0.223 3.950 4.170 0.005 0.000 0.248 45 I C 2.799 178.930 176.117 0.024 0.000 1.111 45 I CA 1.542 62.865 61.300 0.038 0.000 1.382 45 I CB -2.291 35.723 38.000 0.024 0.000 1.060 45 I HN 0.341 nan 8.210 nan 0.000 0.418 46 G N 1.002 109.741 108.800 -0.101 0.000 2.418 46 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 46 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 46 G C 1.824 176.708 174.900 -0.028 0.000 1.158 46 G CA 0.407 45.460 45.100 -0.077 0.000 0.771 46 G HN 0.327 nan 8.290 nan 0.000 0.545 47 L N -1.110 120.073 121.223 -0.067 0.000 2.093 47 L HA -0.013 4.330 4.340 0.005 0.000 0.208 47 L C 2.567 179.381 176.870 -0.092 0.000 1.085 47 L CA 1.033 55.829 54.840 -0.073 0.000 0.755 47 L CB -0.533 41.481 42.059 -0.075 0.000 0.904 47 L HN 0.285 nan 8.230 nan 0.000 0.435 48 Y N 1.019 121.126 120.300 -0.321 0.000 2.128 48 Y HA -0.335 4.217 4.550 0.004 0.000 0.284 48 Y C 2.491 178.389 175.900 -0.002 0.000 1.154 48 Y CA 1.559 59.504 58.100 -0.258 0.000 1.149 48 Y CB -0.227 38.017 38.460 -0.360 0.000 0.976 48 Y HN 0.107 nan 8.280 nan 0.000 0.505 49 A N 0.306 123.253 122.820 0.212 0.000 1.855 49 A HA -0.188 4.135 4.320 0.005 0.000 0.215 49 A C 2.085 179.718 177.584 0.082 0.000 1.191 49 A CA 1.851 54.046 52.037 0.263 0.000 0.613 49 A CB -0.812 18.389 19.000 0.334 0.000 0.829 49 A HN 0.623 nan 8.150 nan 0.000 0.442 50 E N -0.247 119.976 120.200 0.038 0.000 2.118 50 E HA -0.127 4.226 4.350 0.005 0.000 0.195 50 E C 1.475 178.064 176.600 -0.018 0.000 0.992 50 E CA 1.110 57.516 56.400 0.010 0.000 0.804 50 E CB -0.247 29.451 29.700 -0.003 0.000 0.741 50 E HN 0.597 nan 8.360 nan 0.000 0.458 51 L N 0.307 121.494 121.223 -0.061 0.000 2.592 51 L HA 0.091 4.434 4.340 0.005 0.000 0.227 51 L C 0.445 177.214 176.870 -0.169 0.000 1.127 51 L CA -0.498 54.281 54.840 -0.101 0.000 0.884 51 L CB -0.053 41.942 42.059 -0.107 0.000 1.065 51 L HN 0.116 nan 8.230 nan 0.000 0.457 52 Y N 3.385 123.508 120.300 -0.295 0.000 2.717 52 Y HA 0.012 4.564 4.550 0.004 0.000 0.330 52 Y C -1.600 174.158 175.900 -0.237 0.000 1.217 52 Y CA -1.920 55.951 58.100 -0.382 0.000 1.506 52 Y CB 0.484 38.655 38.460 -0.481 0.000 1.268 52 Y HN -0.038 nan 8.280 nan 0.000 0.561 53 P HA 0.106 nan 4.420 nan 0.000 0.237 53 P C -1.236 175.892 177.300 -0.288 0.000 1.701 53 P CA 0.374 63.189 63.100 -0.474 0.000 0.955 53 P CB -0.362 31.031 31.700 -0.511 0.000 1.937 54 C N -0.367 118.895 119.300 -0.064 0.000 3.122 54 C HA 0.443 4.906 4.460 0.005 0.000 0.415 54 C C 1.931 176.983 174.990 0.104 0.000 1.033 54 C CA 0.004 59.059 59.018 0.062 0.000 1.262 54 C CB 0.017 27.861 27.740 0.174 0.000 1.641 54 C HN 0.485 nan 8.230 nan 0.000 0.540 55 G N 3.627 112.458 108.800 0.052 0.000 2.553 55 G HA2 -0.279 3.684 3.960 0.005 0.000 0.218 55 G HA3 -0.279 3.684 3.960 0.005 0.000 0.218 55 G C 1.234 176.184 174.900 0.084 0.000 1.195 55 G CA 1.639 46.769 45.100 0.051 0.000 0.779 55 G HN 1.103 nan 8.290 nan 0.000 0.577 56 E N -0.258 119.988 120.200 0.077 0.000 2.110 56 E HA -0.154 4.199 4.350 0.005 0.000 0.193 56 E C 2.484 179.227 176.600 0.238 0.000 0.988 56 E CA 1.422 57.884 56.400 0.103 0.000 0.804 56 E CB -0.764 29.005 29.700 0.114 0.000 0.745 56 E HN 0.426 nan 8.360 nan 0.000 0.458 57 C N 0.895 120.323 119.300 0.213 0.000 2.436 57 C HA -0.110 4.353 4.460 0.005 0.000 0.277 57 C C 3.125 178.204 174.990 0.148 0.000 1.241 57 C CA 1.061 60.181 59.018 0.169 0.000 1.721 57 C CB -1.139 26.617 27.740 0.026 0.000 2.043 57 C HN 0.610 nan 8.230 nan 0.000 0.472 58 S N -0.485 115.306 115.700 0.151 0.000 2.359 58 S HA -0.237 4.235 4.470 0.005 0.000 0.224 58 S C 1.824 176.513 174.600 0.149 0.000 1.035 58 S CA 1.828 60.113 58.200 0.141 0.000 1.018 58 S CB -0.632 62.641 63.200 0.121 0.000 0.876 58 S HN 0.667 nan 8.310 nan 0.000 0.448 59 Y N 1.280 121.588 120.300 0.013 0.000 2.114 59 Y HA -0.236 4.316 4.550 0.005 0.000 0.282 59 Y C 2.148 178.017 175.900 -0.052 0.000 1.165 59 Y CA 2.514 60.575 58.100 -0.065 0.000 1.148 59 Y CB -0.918 37.436 38.460 -0.176 0.000 0.972 59 Y HN 0.511 nan 8.280 nan 0.000 0.504 60 H N -2.063 117.055 119.070 0.079 0.000 2.357 60 H HA -0.131 4.427 4.556 0.005 0.000 0.301 60 H C 1.892 177.261 175.328 0.068 0.000 1.082 60 H CA 1.659 57.702 56.048 -0.008 0.000 1.342 60 H CB -0.361 29.459 29.762 0.097 0.000 1.389 60 H HN 0.369 nan 8.280 nan 0.000 0.511 61 F N 0.350 120.363 119.950 0.105 0.000 2.186 61 F HA -0.169 4.361 4.527 0.005 0.000 0.299 61 F C 2.140 177.966 175.800 0.043 0.000 1.090 61 F CA 0.659 58.696 58.000 0.062 0.000 1.307 61 F CB -0.337 38.635 39.000 -0.048 0.000 1.019 61 F HN -0.080 nan 8.300 nan 0.000 0.489 62 V N -0.025 119.906 119.914 0.028 0.000 2.407 62 V HA -0.301 3.821 4.120 0.005 0.000 0.248 62 V C 2.335 178.352 176.094 -0.128 0.000 1.055 62 V CA 1.941 64.206 62.300 -0.059 0.000 1.049 62 V CB -0.539 31.248 31.823 -0.061 0.000 0.662 62 V HN 0.236 nan 8.190 nan 0.000 0.455 63 K N -0.455 119.837 120.400 -0.181 0.000 2.103 63 K HA -0.015 4.307 4.320 0.005 0.000 0.204 63 K C 2.111 178.653 176.600 -0.096 0.000 1.052 63 K CA 1.043 57.225 56.287 -0.175 0.000 0.945 63 K CB -0.182 32.161 32.500 -0.263 0.000 0.722 63 K HN 0.351 nan 8.250 nan 0.000 0.443 64 L N 1.125 122.314 121.223 -0.057 0.000 2.046 64 L HA -0.163 4.180 4.340 0.005 0.000 0.208 64 L C 2.430 179.320 176.870 0.033 0.000 1.077 64 L CA 1.161 56.020 54.840 0.032 0.000 0.747 64 L CB -0.526 41.553 42.059 0.034 0.000 0.896 64 L HN 0.277 nan 8.230 nan 0.000 0.432 65 I N -2.846 117.654 120.570 -0.117 0.000 2.546 65 I HA -0.180 3.993 4.170 0.005 0.000 0.255 65 I C 2.317 178.456 176.117 0.037 0.000 1.163 65 I CA 1.211 62.534 61.300 0.038 0.000 1.457 65 I CB -0.444 37.538 38.000 -0.030 0.000 1.092 65 I HN 0.288 nan 8.210 nan 0.000 0.434 66 E N 2.267 122.445 120.200 -0.037 0.000 2.072 66 E HA -0.283 4.070 4.350 0.005 0.000 0.191 66 E C 2.245 178.797 176.600 -0.079 0.000 0.985 66 E CA 1.262 57.633 56.400 -0.048 0.000 0.801 66 E CB -0.032 29.624 29.700 -0.074 0.000 0.750 66 E HN 0.589 nan 8.360 nan 0.000 0.452 67 K N -0.810 119.495 120.400 -0.157 0.000 2.228 67 K HA -0.064 4.258 4.320 0.005 0.000 0.202 67 K C -0.237 176.053 176.600 -0.517 0.000 1.051 67 K CA 0.648 56.704 56.287 -0.385 0.000 0.960 67 K CB 0.244 32.405 32.500 -0.564 0.000 0.743 67 K HN 0.146 nan 8.250 nan 0.000 0.458 68 Y N 2.021 122.390 120.300 0.115 0.000 2.662 68 Y HA 0.308 4.861 4.550 0.005 0.000 0.358 68 Y C -2.409 173.696 175.900 0.342 0.000 1.041 68 Y CA -2.746 55.491 58.100 0.228 0.000 1.184 68 Y CB 0.997 39.609 38.460 0.253 0.000 1.114 68 Y HN 0.059 nan 8.280 nan 0.000 0.650 69 P HA -0.096 nan 4.420 nan 0.000 0.267 69 P C 0.354 177.546 177.300 -0.180 0.000 1.200 69 P CA 0.291 63.446 63.100 0.092 0.000 0.772 69 P CB 1.896 33.637 31.700 0.069 0.000 0.855 70 V N 3.722 123.231 119.914 -0.676 0.000 2.617 70 V HA -0.059 4.063 4.120 0.005 0.000 0.304 70 V C 0.375 175.968 176.094 -0.835 0.000 1.040 70 V CA 0.338 61.592 62.300 -1.742 0.000 1.149 70 V CB -0.121 30.766 31.823 -1.560 0.000 0.914 70 V HN 0.405 nan 8.190 nan 0.000 0.487 71 Q N 4.856 124.227 119.800 -0.716 0.000 2.361 71 Q HA 0.237 4.580 4.340 0.005 0.000 0.250 71 Q C 0.887 176.762 176.000 -0.208 0.000 1.023 71 Q CA 0.457 56.125 55.803 -0.225 0.000 0.915 71 Q CB 1.090 29.833 28.738 0.009 0.000 1.238 71 Q HN 1.012 nan 8.270 nan 0.000 0.451 72 T N -2.755 111.709 114.554 -0.150 0.000 3.105 72 T HA -0.003 4.350 4.350 0.005 0.000 0.253 72 T C 1.419 176.191 174.700 0.120 0.000 1.047 72 T CA 0.355 62.404 62.100 -0.086 0.000 0.944 72 T CB 0.147 68.963 68.868 -0.087 0.000 1.016 72 T HN 0.384 nan 8.240 nan 0.000 0.544 73 S N 1.523 117.268 115.700 0.075 0.000 2.442 73 S HA 0.079 4.552 4.470 0.005 0.000 0.236 73 S C 0.965 175.638 174.600 0.122 0.000 1.007 73 S CA 0.346 58.600 58.200 0.090 0.000 0.965 73 S CB -0.556 62.676 63.200 0.055 0.000 0.773 73 S HN 0.994 nan 8.310 nan 0.000 0.504 74 S N -0.946 114.857 115.700 0.171 0.000 2.615 74 S HA 0.477 4.950 4.470 0.005 0.000 0.268 74 S C 0.194 174.940 174.600 0.244 0.000 1.146 74 S CA -0.707 57.593 58.200 0.167 0.000 0.818 74 S CB 1.275 64.526 63.200 0.085 0.000 1.111 74 S HN 0.158 nan 8.310 nan 0.000 0.465 75 R N 0.371 120.994 120.500 0.204 0.000 2.094 75 R HA -0.119 4.223 4.340 0.005 0.000 0.239 75 R C 1.649 178.027 176.300 0.131 0.000 1.137 75 R CA 2.637 58.861 56.100 0.207 0.000 0.943 75 R CB -1.298 29.064 30.300 0.103 0.000 0.850 75 R HN 0.834 nan 8.270 nan 0.000 0.433 76 T N 0.639 115.248 114.554 0.092 0.000 2.746 76 T HA -0.089 4.263 4.350 0.005 0.000 0.267 76 T C 1.845 176.588 174.700 0.072 0.000 1.039 76 T CA 1.363 63.505 62.100 0.069 0.000 1.142 76 T CB -0.278 68.623 68.868 0.055 0.000 0.866 76 T HN 0.474 nan 8.240 nan 0.000 0.444 77 A N 1.351 124.223 122.820 0.086 0.000 1.930 77 A HA 0.244 4.567 4.320 0.005 0.000 0.217 77 A C 2.625 180.272 177.584 0.105 0.000 1.175 77 A CA 1.668 53.761 52.037 0.092 0.000 0.627 77 A CB -1.004 18.048 19.000 0.088 0.000 0.815 77 A HN 0.502 nan 8.150 nan 0.000 0.443 78 A N -0.150 122.716 122.820 0.077 0.000 1.898 78 A HA 0.231 4.554 4.320 0.005 0.000 0.216 78 A C 2.491 180.143 177.584 0.113 0.000 1.181 78 A CA 1.877 53.931 52.037 0.029 0.000 0.620 78 A CB -0.971 17.938 19.000 -0.151 0.000 0.819 78 A HN 0.998 nan 8.150 nan 0.000 0.442 79 A N -0.989 121.870 122.820 0.064 0.000 1.933 79 A HA -0.090 4.233 4.320 0.005 0.000 0.218 79 A C 2.181 179.779 177.584 0.023 0.000 1.175 79 A CA 1.854 53.919 52.037 0.046 0.000 0.628 79 A CB -0.458 18.571 19.000 0.049 0.000 0.814 79 A HN 0.416 nan 8.150 nan 0.000 0.444 80 M N -2.148 117.439 119.600 -0.021 0.000 2.132 80 M HA -0.133 4.349 4.480 0.005 0.000 0.263 80 M C 2.034 178.083 176.300 -0.418 0.000 1.065 80 M CA 1.096 56.249 55.300 -0.245 0.000 1.122 80 M CB -1.255 31.240 32.600 -0.175 0.000 1.365 80 M HN 0.813 nan 8.290 nan 0.000 0.411 81 W N 1.197 122.367 121.300 -0.216 0.000 2.338 81 W HA -0.125 4.539 4.660 0.006 0.000 0.304 81 W C 2.166 178.715 176.519 0.050 0.000 1.212 81 W CA 2.180 59.496 57.345 -0.048 0.000 1.264 81 W CB -0.864 28.609 29.460 0.022 0.000 1.142 81 W HN 0.263 nan 8.180 nan 0.000 0.512 82 G N -0.189 108.659 108.800 0.081 0.000 2.418 82 G HA2 -0.393 3.570 3.960 0.005 0.000 0.217 82 G HA3 -0.393 3.570 3.960 0.005 0.000 0.217 82 G C 1.547 176.549 174.900 0.170 0.000 1.158 82 G CA 1.322 46.456 45.100 0.058 0.000 0.771 82 G HN 0.475 nan 8.290 nan 0.000 0.545 83 c N 0.207 118.829 118.600 0.037 0.000 2.429 83 c HA 0.013 4.586 4.570 0.005 0.000 0.277 83 c C 2.592 176.657 174.090 -0.042 0.000 1.262 83 c CA 1.331 57.637 56.329 -0.038 0.000 1.733 83 c CB -1.272 41.181 42.510 -0.094 0.000 2.010 83 c HN 0.646 nan 8.230 nan 0.000 0.483 84 H N -0.453 118.541 119.070 -0.126 0.000 2.326 84 H HA -0.093 4.466 4.556 0.004 0.000 0.301 84 H C 2.293 177.447 175.328 -0.289 0.000 1.081 84 H CA 1.721 57.647 56.048 -0.204 0.000 1.334 84 H CB -0.074 29.561 29.762 -0.212 0.000 1.385 84 H HN 0.456 nan 8.280 nan 0.000 0.504 85 I N 0.332 120.728 120.570 -0.290 0.000 2.394 85 I HA -0.269 3.904 4.170 0.005 0.000 0.251 85 I C 2.411 178.501 176.117 -0.045 0.000 1.136 85 I CA 1.133 62.264 61.300 -0.282 0.000 1.425 85 I CB -0.099 37.533 38.000 -0.613 0.000 1.079 85 I HN 0.374 nan 8.210 nan 0.000 0.425 86 H N 0.202 119.130 119.070 -0.236 0.000 2.423 86 H HA -0.129 4.430 4.556 0.004 0.000 0.297 86 H C 1.827 176.907 175.328 -0.412 0.000 1.075 86 H CA 1.112 56.825 56.048 -0.558 0.000 1.342 86 H CB 0.279 29.521 29.762 -0.866 0.000 1.395 86 H HN 0.287 nan 8.280 nan 0.000 0.530 87 N N 0.400 119.017 118.700 -0.138 0.000 2.396 87 N HA -0.099 4.644 4.740 0.005 0.000 0.180 87 N C 1.512 176.944 175.510 -0.129 0.000 1.028 87 N CA 0.544 53.501 53.050 -0.154 0.000 0.893 87 N CB 0.070 38.494 38.487 -0.105 0.000 0.967 87 N HN 0.318 nan 8.380 nan 0.000 0.440 88 K N 0.516 120.852 120.400 -0.108 0.000 2.155 88 K HA 0.065 4.388 4.320 0.005 0.000 0.203 88 K C 1.922 178.440 176.600 -0.135 0.000 1.052 88 K CA 0.332 56.581 56.287 -0.064 0.000 0.948 88 K CB -0.377 32.113 32.500 -0.017 0.000 0.728 88 K HN 0.014 nan 8.250 nan 0.000 0.448 89 V N 2.340 122.129 119.914 -0.208 0.000 2.379 89 V HA -0.206 3.916 4.120 0.005 0.000 0.245 89 V C 1.838 177.537 176.094 -0.657 0.000 1.044 89 V CA 1.467 63.391 62.300 -0.627 0.000 1.036 89 V CB -0.483 31.240 31.823 -0.167 0.000 0.664 89 V HN 0.277 nan 8.190 nan 0.000 0.453 90 N N 0.166 118.688 118.700 -0.297 0.000 2.166 90 N HA -0.198 4.545 4.740 0.005 0.000 0.186 90 N C 1.859 177.251 175.510 -0.197 0.000 1.019 90 N CA 1.613 54.533 53.050 -0.217 0.000 0.856 90 N CB -0.255 38.127 38.487 -0.175 0.000 0.993 90 N HN 0.676 nan 8.380 nan 0.000 0.426 91 E N 0.375 120.471 120.200 -0.174 0.000 2.038 91 E HA -0.218 4.135 4.350 0.005 0.000 0.195 91 E C 1.683 178.271 176.600 -0.019 0.000 1.000 91 E CA 1.214 57.569 56.400 -0.075 0.000 0.803 91 E CB -0.197 29.486 29.700 -0.029 0.000 0.750 91 E HN 0.579 nan 8.360 nan 0.000 0.448 92 Y N -0.460 119.825 120.300 -0.026 0.000 2.583 92 Y HA 0.165 4.717 4.550 0.004 0.000 0.293 92 Y C 1.326 177.203 175.900 -0.038 0.000 1.157 92 Y CA 0.312 58.387 58.100 -0.041 0.000 1.315 92 Y CB -0.232 38.171 38.460 -0.095 0.000 1.021 92 Y HN 0.005 nan 8.280 nan 0.000 0.536 93 L N 0.717 121.898 121.223 -0.070 0.000 2.667 93 L HA 0.176 4.518 4.340 0.005 0.000 0.232 93 L C 0.253 177.124 176.870 0.003 0.000 1.138 93 L CA -0.042 54.798 54.840 0.001 0.000 0.921 93 L CB -0.070 41.934 42.059 -0.091 0.000 1.180 93 L HN 0.015 nan 8.230 nan 0.000 0.487 94 K N 0.420 120.819 120.400 -0.002 0.000 3.117 94 K HA -0.164 4.159 4.320 0.005 0.000 0.269 94 K C -0.278 176.313 176.600 -0.016 0.000 1.098 94 K CA 0.904 57.192 56.287 0.001 0.000 0.785 94 K CB -1.826 30.687 32.500 0.021 0.000 1.242 94 K HN 0.406 nan 8.250 nan 0.000 0.491 95 K N 0.722 121.096 120.400 -0.042 0.000 2.123 95 K HA 0.278 4.601 4.320 0.005 0.000 0.248 95 K C 0.060 176.630 176.600 -0.050 0.000 0.969 95 K CA -1.020 55.241 56.287 -0.043 0.000 0.882 95 K CB 1.042 33.507 32.500 -0.058 0.000 1.080 95 K HN -0.038 nan 8.250 nan 0.000 0.441 96 D N 1.279 121.655 120.400 -0.041 0.000 2.419 96 D HA 0.000 4.643 4.640 0.005 0.000 0.236 96 D C 0.125 176.393 176.300 -0.053 0.000 1.165 96 D CA 0.269 54.246 54.000 -0.039 0.000 0.882 96 D CB 0.524 41.307 40.800 -0.028 0.000 1.201 96 D HN 0.173 nan 8.370 nan 0.000 0.443 97 I N 2.067 122.608 120.570 -0.049 0.000 2.371 97 I HA 0.033 4.206 4.170 0.005 0.000 0.290 97 I C 0.149 176.253 176.117 -0.022 0.000 1.028 97 I CA -0.484 60.785 61.300 -0.050 0.000 1.345 97 I CB -0.126 37.843 38.000 -0.051 0.000 1.407 97 I HN 0.287 nan 8.210 nan 0.000 0.501 98 Y N 5.423 125.611 120.300 -0.186 0.000 2.316 98 Y HA 0.137 4.689 4.550 0.004 0.000 0.331 98 Y C 0.629 176.448 175.900 -0.135 0.000 1.083 98 Y CA -0.277 57.711 58.100 -0.187 0.000 1.206 98 Y CB 0.612 38.895 38.460 -0.295 0.000 1.195 98 Y HN 0.517 nan 8.280 nan 0.000 0.497 99 D N 4.645 124.771 120.400 -0.455 0.000 2.401 99 D HA 0.012 4.655 4.640 0.005 0.000 0.254 99 D C 0.014 176.155 176.300 -0.266 0.000 1.192 99 D CA 0.133 53.943 54.000 -0.317 0.000 0.885 99 D CB 0.749 41.351 40.800 -0.330 0.000 1.147 99 D HN 0.780 nan 8.370 nan 0.000 0.478 100 c N 3.742 122.316 118.600 -0.043 0.000 2.626 100 c HA 0.214 4.787 4.570 0.005 0.000 0.266 100 c C 2.353 176.444 174.090 0.003 0.000 1.317 100 c CA 0.100 56.450 56.329 0.034 0.000 1.716 100 c CB -1.405 41.141 42.510 0.060 0.000 1.819 100 c HN 0.748 nan 8.230 nan 0.000 0.578 101 A N 1.534 124.329 122.820 -0.041 0.000 1.986 101 A HA -0.186 4.137 4.320 0.005 0.000 0.220 101 A C 1.933 179.506 177.584 -0.019 0.000 1.171 101 A CA 2.421 54.439 52.037 -0.031 0.000 0.640 101 A CB -0.631 18.336 19.000 -0.055 0.000 0.811 101 A HN 0.637 nan 8.150 nan 0.000 0.451 102 T N -4.049 110.492 114.554 -0.022 0.000 3.415 102 T HA 0.346 4.699 4.350 0.005 0.000 0.282 102 T C 0.897 175.628 174.700 0.052 0.000 1.007 102 T CA 0.122 62.223 62.100 0.001 0.000 0.958 102 T CB -0.120 68.731 68.868 -0.028 0.000 1.171 102 T HN 0.097 nan 8.240 nan 0.000 0.500 103 I N 1.434 122.056 120.570 0.086 0.000 2.315 103 I HA -0.071 4.102 4.170 0.005 0.000 0.251 103 I C 1.735 177.967 176.117 0.192 0.000 1.125 103 I CA 1.290 62.687 61.300 0.162 0.000 1.392 103 I CB -0.221 37.839 38.000 0.100 0.000 1.065 103 I HN 0.460 nan 8.210 nan 0.000 0.424 104 L N -0.581 120.713 121.223 0.118 0.000 2.068 104 L HA -0.131 4.212 4.340 0.005 0.000 0.204 104 L C 2.384 179.316 176.870 0.103 0.000 1.076 104 L CA 1.148 56.056 54.840 0.114 0.000 0.753 104 L CB -0.716 41.386 42.059 0.072 0.000 0.910 104 L HN 0.126 nan 8.230 nan 0.000 0.439 105 E N 0.206 120.441 120.200 0.059 0.000 2.110 105 E HA -0.207 4.146 4.350 0.005 0.000 0.193 105 E C 1.713 178.311 176.600 -0.004 0.000 0.988 105 E CA 1.100 57.516 56.400 0.026 0.000 0.804 105 E CB -0.262 29.441 29.700 0.005 0.000 0.745 105 E HN 0.316 nan 8.360 nan 0.000 0.458 106 D N -0.303 120.085 120.400 -0.019 0.000 2.158 106 D HA -0.179 4.464 4.640 0.005 0.000 0.197 106 D C 0.280 176.328 176.300 -0.421 0.000 0.995 106 D CA 1.219 55.105 54.000 -0.190 0.000 0.846 106 D CB -0.073 40.649 40.800 -0.131 0.000 0.941 106 D HN 0.335 nan 8.370 nan 0.000 0.456 107 Y N 0.785 121.115 120.300 0.050 0.000 2.722 107 Y HA 0.154 4.706 4.550 0.004 0.000 0.314 107 Y C -0.245 175.687 175.900 0.053 0.000 1.008 107 Y CA -0.763 57.376 58.100 0.064 0.000 1.294 107 Y CB -0.186 38.328 38.460 0.090 0.000 1.231 107 Y HN -0.176 nan 8.280 nan 0.000 0.558 108 D N -0.585 119.872 120.400 0.095 0.000 2.740 108 D HA -0.245 4.398 4.640 0.005 0.000 0.231 108 D C 1.393 177.742 176.300 0.082 0.000 1.194 108 D CA 1.032 55.076 54.000 0.073 0.000 0.673 108 D CB -1.087 39.754 40.800 0.068 0.000 0.995 108 D HN 0.711 nan 8.370 nan 0.000 0.411 109 C N -1.055 118.292 119.300 0.080 0.000 2.432 109 C HA 0.225 4.688 4.460 0.005 0.000 0.282 109 C C 2.129 177.145 174.990 0.043 0.000 1.388 109 C CA 0.622 59.680 59.018 0.066 0.000 1.777 109 C CB -0.920 26.859 27.740 0.064 0.000 1.882 109 C HN 0.926 nan 8.230 nan 0.000 0.520 110 G N 0.735 109.557 108.800 0.036 0.000 2.283 110 G HA2 -0.254 3.708 3.960 0.005 0.000 0.280 110 G HA3 -0.254 3.708 3.960 0.005 0.000 0.280 110 G C 0.127 175.038 174.900 0.018 0.000 1.029 110 G CA 0.792 45.906 45.100 0.024 0.000 0.840 110 G HN 1.633 nan 8.290 nan 0.000 0.505 111 C N 0.000 119.312 119.300 0.020 0.000 2.653 111 C HA 0.000 4.463 4.460 0.005 0.000 0.325 111 C CA 0.000 59.027 59.018 0.015 0.000 1.963 111 C CB 0.000 27.752 27.740 0.019 0.000 2.134 111 C HN 0.000 nan 8.230 nan 0.000 0.568