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 2h72_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGDVAATK VGALSKGQLK DATA SEQUENCE EFLDANL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 D N 2.381 122.767 120.400 -0.024 0.000 2.277 2 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 2 D C 1.061 177.354 176.300 -0.013 0.000 0.962 2 D CA 0.664 54.654 54.000 -0.017 0.000 0.865 2 D CB 0.032 40.824 40.800 -0.014 0.000 0.939 2 D HN 0.620 nan 8.370 nan 0.000 0.510 3 K N -0.123 120.268 120.400 -0.014 0.000 2.379 3 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 3 K C 0.682 177.274 176.600 -0.014 0.000 1.031 3 K CA -0.059 56.221 56.287 -0.011 0.000 1.037 3 K CB 0.808 33.304 32.500 -0.007 0.000 0.824 3 K HN 0.171 nan 8.250 nan 0.000 0.516 4 I N 2.581 123.139 120.570 -0.020 0.000 2.396 4 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 4 I C 0.213 176.328 176.117 -0.003 0.000 1.056 4 I CA -0.482 60.803 61.300 -0.024 0.000 1.365 4 I CB 0.647 38.619 38.000 -0.048 0.000 1.407 4 I HN -0.053 nan 8.210 nan 0.000 0.509 5 I N 5.964 126.529 120.570 -0.008 0.000 2.588 5 I HA 0.002 4.172 4.170 -0.000 0.000 0.283 5 I C 0.710 176.860 176.117 0.055 0.000 1.119 5 I CA 0.082 61.389 61.300 0.011 0.000 1.419 5 I CB 0.140 38.118 38.000 -0.036 0.000 1.394 5 I HN 0.591 nan 8.210 nan 0.000 0.562 6 H N 7.472 126.543 119.070 0.002 0.000 2.552 6 H HA 0.492 5.048 4.556 -0.000 0.000 0.311 6 H C -1.327 174.028 175.328 0.045 0.000 1.071 6 H CA -0.656 55.416 56.048 0.040 0.000 1.307 6 H CB 0.983 30.775 29.762 0.051 0.000 1.416 6 H HN 0.470 nan 8.280 nan 0.000 0.464 7 L N 4.017 125.002 121.223 -0.396 0.000 2.334 7 L HA 0.395 4.735 4.340 -0.000 0.000 0.270 7 L C 0.687 177.342 176.870 -0.358 0.000 1.018 7 L CA -0.741 53.939 54.840 -0.266 0.000 0.811 7 L CB 2.092 44.137 42.059 -0.024 0.000 1.271 7 L HN 0.724 nan 8.230 nan 0.000 0.443 8 T N -4.461 110.011 114.554 -0.135 0.000 2.858 8 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 8 T C 0.234 174.960 174.700 0.044 0.000 1.052 8 T CA -0.724 61.342 62.100 -0.057 0.000 1.009 8 T CB 1.637 70.495 68.868 -0.018 0.000 1.241 8 T HN 0.410 nan 8.240 nan 0.000 0.542 9 D N 0.222 120.642 120.400 0.033 0.000 2.178 9 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 9 D C 1.395 177.743 176.300 0.080 0.000 0.974 9 D CA 1.007 55.034 54.000 0.046 0.000 0.841 9 D CB -0.151 40.659 40.800 0.016 0.000 0.953 9 D HN 0.529 nan 8.370 nan 0.000 0.478 10 D N -0.541 119.896 120.400 0.061 0.000 2.224 10 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 10 D C 1.839 178.178 176.300 0.066 0.000 0.965 10 D CA 0.773 54.808 54.000 0.058 0.000 0.852 10 D CB -0.008 40.817 40.800 0.042 0.000 0.947 10 D HN 0.193 nan 8.370 nan 0.000 0.494 11 S N -1.164 114.577 115.700 0.069 0.000 2.540 11 S HA 0.052 4.522 4.470 -0.000 0.000 0.218 11 S C 1.577 176.204 174.600 0.045 0.000 0.977 11 S CA -0.535 57.690 58.200 0.041 0.000 0.918 11 S CB -0.273 62.934 63.200 0.011 0.000 0.806 11 S HN 0.052 nan 8.310 nan 0.000 0.496 12 F N 4.295 124.217 119.950 -0.046 0.000 2.146 12 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 12 F C 2.222 177.982 175.800 -0.067 0.000 1.096 12 F CA 2.113 60.074 58.000 -0.066 0.000 1.275 12 F CB -0.277 38.712 39.000 -0.018 0.000 1.008 12 F HN 0.369 nan 8.300 nan 0.000 0.480 13 D N -1.177 119.292 120.400 0.114 0.000 2.116 13 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 13 D C 1.814 178.076 176.300 -0.064 0.000 0.998 13 D CA 2.299 56.324 54.000 0.041 0.000 0.836 13 D CB -1.317 39.526 40.800 0.071 0.000 0.951 13 D HN 0.295 nan 8.370 nan 0.000 0.449 14 T N 0.212 114.728 114.554 -0.063 0.000 2.894 14 T HA -0.051 4.299 4.350 -0.000 0.000 0.258 14 T C 1.334 175.955 174.700 -0.132 0.000 1.043 14 T CA 1.150 63.205 62.100 -0.074 0.000 1.141 14 T CB -0.126 68.718 68.868 -0.040 0.000 0.873 14 T HN 0.081 nan 8.240 nan 0.000 0.449 15 D N 0.598 120.888 120.400 -0.183 0.000 2.183 15 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 15 D C 2.010 178.104 176.300 -0.344 0.000 0.969 15 D CA 0.710 54.575 54.000 -0.225 0.000 0.842 15 D CB 0.131 40.803 40.800 -0.212 0.000 0.957 15 D HN 0.263 nan 8.370 nan 0.000 0.484 16 V N -0.185 119.397 119.914 -0.555 0.000 2.996 16 V HA 0.078 4.198 4.120 -0.000 0.000 0.235 16 V C 2.299 178.081 176.094 -0.521 0.000 1.205 16 V CA 0.151 62.010 62.300 -0.736 0.000 1.225 16 V CB 0.118 31.023 31.823 -1.530 0.000 0.995 16 V HN 0.050 nan 8.190 nan 0.000 0.484 17 L N -0.076 120.894 121.223 -0.421 0.000 2.240 17 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 17 L C 2.067 178.891 176.870 -0.076 0.000 1.106 17 L CA 1.266 56.009 54.840 -0.163 0.000 0.793 17 L CB -0.380 41.666 42.059 -0.022 0.000 0.927 17 L HN 0.283 nan 8.230 nan 0.000 0.446 18 K N 0.394 120.737 120.400 -0.096 0.000 2.404 18 K HA 0.233 4.553 4.320 -0.000 0.000 0.194 18 K C 0.676 177.240 176.600 -0.060 0.000 1.023 18 K CA -0.198 56.056 56.287 -0.054 0.000 1.094 18 K CB 0.437 32.910 32.500 -0.044 0.000 0.841 18 K HN 0.130 nan 8.250 nan 0.000 0.523 19 A N 1.871 124.636 122.820 -0.091 0.000 2.425 19 A HA 0.100 4.420 4.320 -0.000 0.000 0.249 19 A C -0.331 177.230 177.584 -0.038 0.000 1.084 19 A CA -0.320 51.672 52.037 -0.075 0.000 0.781 19 A CB 0.295 19.229 19.000 -0.110 0.000 1.019 19 A HN 0.054 nan 8.150 nan 0.000 0.490 20 D N 0.252 120.635 120.400 -0.027 0.000 2.354 20 D HA 0.544 5.184 4.640 -0.000 0.000 0.247 20 D C 0.879 177.172 176.300 -0.012 0.000 1.138 20 D CA 1.421 55.414 54.000 -0.012 0.000 0.958 20 D CB 1.068 41.862 40.800 -0.010 0.000 1.144 20 D HN 1.204 nan 8.370 nan 0.000 0.458 21 G N -0.587 108.212 108.800 -0.002 0.000 2.796 21 G HA2 0.259 4.219 3.960 -0.000 0.000 0.571 21 G HA3 0.259 4.219 3.960 -0.000 0.000 0.571 21 G C -0.652 174.253 174.900 0.008 0.000 1.370 21 G CA -0.333 44.767 45.100 0.000 0.000 0.856 21 G HN 0.726 nan 8.290 nan 0.000 0.538 22 A N -0.362 122.464 122.820 0.010 0.000 2.292 22 A HA 0.815 5.135 4.320 -0.000 0.000 0.319 22 A C 0.134 177.729 177.584 0.020 0.000 1.206 22 A CA -0.357 51.692 52.037 0.021 0.000 0.835 22 A CB 0.551 19.555 19.000 0.007 0.000 1.164 22 A HN 1.242 nan 8.150 nan 0.000 0.505 23 I N 2.727 123.328 120.570 0.050 0.000 2.478 23 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 23 I C -1.061 175.117 176.117 0.103 0.000 1.042 23 I CA -0.658 60.661 61.300 0.032 0.000 1.067 23 I CB 1.966 39.935 38.000 -0.051 0.000 1.233 23 I HN 0.556 nan 8.210 nan 0.000 0.431 24 L N 8.316 129.575 121.223 0.060 0.000 2.255 24 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 24 L C -0.533 176.367 176.870 0.051 0.000 1.046 24 L CA -0.192 54.703 54.840 0.092 0.000 0.816 24 L CB 1.180 43.275 42.059 0.061 0.000 1.197 24 L HN 0.318 nan 8.230 nan 0.000 0.427 25 V N 4.298 124.268 119.914 0.094 0.000 2.432 25 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 25 V C -0.265 175.734 176.094 -0.159 0.000 1.043 25 V CA -0.542 61.714 62.300 -0.072 0.000 0.925 25 V CB 1.335 33.113 31.823 -0.076 0.000 0.985 25 V HN 0.725 nan 8.190 nan 0.000 0.466 26 D N 4.444 124.726 120.400 -0.198 0.000 2.412 26 D HA 0.343 4.983 4.640 -0.000 0.000 0.224 26 D C -0.703 175.543 176.300 -0.091 0.000 1.093 26 D CA -0.313 53.631 54.000 -0.093 0.000 0.850 26 D CB 0.415 41.172 40.800 -0.072 0.000 1.046 26 D HN 0.255 nan 8.370 nan 0.000 0.507 27 F N 5.076 125.129 119.950 0.171 0.000 2.424 27 F HA 0.427 4.954 4.527 -0.000 0.000 0.356 27 F C 0.349 176.266 175.800 0.195 0.000 1.110 27 F CA -0.464 57.635 58.000 0.165 0.000 1.161 27 F CB 0.556 39.604 39.000 0.080 0.000 1.115 27 F HN 0.306 nan 8.300 nan 0.000 0.507 28 W N 2.087 123.415 121.300 0.046 0.000 2.988 28 W HA 0.873 5.534 4.660 0.000 0.000 0.355 28 W C -2.030 174.379 176.519 -0.182 0.000 1.233 28 W CA -1.792 55.496 57.345 -0.095 0.000 1.176 28 W CB 1.293 30.697 29.460 -0.094 0.000 1.477 28 W HN 0.732 nan 8.180 nan 0.000 0.582 29 A N 0.488 123.019 122.820 -0.483 0.000 2.608 29 A HA 0.417 4.737 4.320 -0.000 0.000 0.292 29 A C 0.093 177.368 177.584 -0.514 0.000 1.066 29 A CA 0.068 51.569 52.037 -0.893 0.000 0.676 29 A CB 1.703 20.023 19.000 -1.133 0.000 1.277 29 A HN 0.778 nan 8.150 nan 0.000 0.413 30 E N 0.617 120.604 120.200 -0.355 0.000 2.204 30 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 30 E C 1.299 177.911 176.600 0.020 0.000 0.989 30 E CA 2.238 58.648 56.400 0.016 0.000 0.824 30 E CB -0.050 29.707 29.700 0.096 0.000 0.756 30 E HN 0.757 nan 8.360 nan 0.000 0.477 31 W N -0.623 120.708 121.300 0.051 0.000 3.047 31 W HA 0.194 4.854 4.660 -0.000 0.000 0.250 31 W C 0.043 176.595 176.519 0.055 0.000 1.314 31 W CA -0.321 57.049 57.345 0.042 0.000 1.540 31 W CB -1.123 28.345 29.460 0.013 0.000 1.127 31 W HN 0.096 nan 8.180 nan 0.000 0.679 32 C N 3.873 122.981 119.300 -0.320 0.000 2.227 32 C HA 0.580 5.040 4.460 -0.000 0.000 0.333 32 C C 2.128 177.098 174.990 -0.033 0.000 1.145 32 C CA 0.397 59.285 59.018 -0.215 0.000 1.643 32 C CB -0.353 27.083 27.740 -0.507 0.000 2.185 32 C HN 0.455 nan 8.230 nan 0.000 0.497 33 G N 6.437 115.267 108.800 0.051 0.000 2.459 33 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 33 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 33 G C -0.589 174.326 174.900 0.025 0.000 1.183 33 G CA 1.051 46.180 45.100 0.048 0.000 0.776 33 G HN 0.623 nan 8.290 nan 0.000 0.552 34 P HA -0.048 nan 4.420 nan 0.000 0.218 34 P C 1.844 179.144 177.300 0.000 0.000 1.148 34 P CA 0.985 64.091 63.100 0.010 0.000 0.822 34 P CB -0.136 31.574 31.700 0.016 0.000 0.784 35 C N -0.322 118.979 119.300 0.002 0.000 2.432 35 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 35 C C 2.455 177.434 174.990 -0.020 0.000 1.249 35 C CA 0.861 59.889 59.018 0.016 0.000 1.725 35 C CB -1.403 26.383 27.740 0.077 0.000 2.028 35 C HN 0.290 nan 8.230 nan 0.000 0.477 36 K N 0.094 120.493 120.400 -0.002 0.000 2.147 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 36 K C 2.088 178.661 176.600 -0.045 0.000 1.049 36 K CA 1.126 57.394 56.287 -0.031 0.000 0.936 36 K CB -0.159 32.349 32.500 0.013 0.000 0.722 36 K HN 0.403 nan 8.250 nan 0.000 0.446 37 M N 0.580 120.165 119.600 -0.025 0.000 2.200 37 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 37 M C 2.205 178.484 176.300 -0.036 0.000 1.066 37 M CA 1.406 56.693 55.300 -0.023 0.000 1.127 37 M CB -0.547 32.048 32.600 -0.008 0.000 1.379 37 M HN 0.213 nan 8.290 nan 0.000 0.420 38 I N -2.815 117.729 120.570 -0.044 0.000 3.578 38 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 38 I C 2.190 178.260 176.117 -0.078 0.000 1.280 38 I CA 0.491 61.761 61.300 -0.051 0.000 1.347 38 I CB -0.686 37.288 38.000 -0.042 0.000 1.051 38 I HN 0.007 nan 8.210 nan 0.000 0.460 39 A N 3.208 125.960 122.820 -0.113 0.000 1.903 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 39 A C 0.397 177.911 177.584 -0.118 0.000 1.191 39 A CA 2.139 54.078 52.037 -0.163 0.000 0.638 39 A CB -2.099 16.763 19.000 -0.231 0.000 0.823 39 A HN 0.481 nan 8.150 nan 0.000 0.451 40 P HA -0.051 nan 4.420 nan 0.000 0.223 40 P C 1.384 178.657 177.300 -0.044 0.000 1.151 40 P CA 0.786 63.850 63.100 -0.060 0.000 0.787 40 P CB -0.141 31.532 31.700 -0.045 0.000 0.788 41 I N -0.611 119.934 120.570 -0.042 0.000 2.286 41 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 41 I C 2.401 178.500 176.117 -0.029 0.000 1.104 41 I CA 1.010 62.294 61.300 -0.027 0.000 1.397 41 I CB -0.565 37.421 38.000 -0.025 0.000 1.072 41 I HN -0.166 nan 8.210 nan 0.000 0.417 42 L N 0.329 121.521 121.223 -0.051 0.000 2.362 42 L HA -0.179 4.161 4.340 -0.000 0.000 0.219 42 L C 1.831 178.673 176.870 -0.046 0.000 1.134 42 L CA 0.770 55.576 54.840 -0.055 0.000 0.807 42 L CB -0.574 41.435 42.059 -0.085 0.000 0.927 42 L HN 0.245 nan 8.230 nan 0.000 0.447 43 D N 0.236 120.608 120.400 -0.046 0.000 2.103 43 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 43 D C 2.060 178.355 176.300 -0.007 0.000 0.978 43 D CA 1.083 55.063 54.000 -0.034 0.000 0.829 43 D CB 0.050 40.825 40.800 -0.041 0.000 0.981 43 D HN 0.313 nan 8.370 nan 0.000 0.464 44 E N -0.134 120.066 120.200 0.001 0.000 2.204 44 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 44 E C 1.818 178.455 176.600 0.062 0.000 0.989 44 E CA 0.278 56.692 56.400 0.024 0.000 0.824 44 E CB 0.218 29.931 29.700 0.022 0.000 0.756 44 E HN 0.207 nan 8.360 nan 0.000 0.477 45 I N 0.588 121.190 120.570 0.052 0.000 2.333 45 I HA -0.106 4.064 4.170 -0.000 0.000 0.246 45 I C 2.423 178.607 176.117 0.112 0.000 1.106 45 I CA 0.778 62.129 61.300 0.086 0.000 1.411 45 I CB -1.352 36.632 38.000 -0.026 0.000 1.082 45 I HN -0.011 nan 8.210 nan 0.000 0.420 46 A N 0.615 123.463 122.820 0.047 0.000 1.940 46 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 46 A C 1.998 179.617 177.584 0.059 0.000 1.176 46 A CA 2.005 54.067 52.037 0.041 0.000 0.631 46 A CB -0.556 18.447 19.000 0.004 0.000 0.814 46 A HN 0.412 nan 8.150 nan 0.000 0.446 47 D N -0.832 119.599 120.400 0.052 0.000 2.137 47 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 47 D C 1.913 178.240 176.300 0.044 0.000 0.970 47 D CA 1.238 55.260 54.000 0.037 0.000 0.837 47 D CB -0.238 40.574 40.800 0.020 0.000 0.981 47 D HN 0.628 nan 8.370 nan 0.000 0.475 48 E N -0.124 120.124 120.200 0.082 0.000 2.072 48 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 48 E C 0.823 177.397 176.600 -0.042 0.000 0.985 48 E CA 0.738 57.160 56.400 0.036 0.000 0.801 48 E CB 0.013 29.768 29.700 0.092 0.000 0.750 48 E HN 0.373 nan 8.360 nan 0.000 0.452 49 Y N 1.537 121.831 120.300 -0.011 0.000 2.645 49 Y HA 0.074 4.624 4.550 -0.000 0.000 0.307 49 Y C 0.273 176.164 175.900 -0.015 0.000 1.151 49 Y CA -0.718 57.374 58.100 -0.014 0.000 1.291 49 Y CB 0.070 38.522 38.460 -0.012 0.000 1.135 49 Y HN 0.031 nan 8.280 nan 0.000 0.523 50 Q N -0.463 119.383 119.800 0.077 0.000 2.337 50 Q HA 0.378 4.718 4.340 -0.000 0.000 0.270 50 Q C 1.128 177.141 176.000 0.021 0.000 1.002 50 Q CA 0.572 56.401 55.803 0.043 0.000 0.888 50 Q CB 1.185 29.935 28.738 0.020 0.000 1.222 50 Q HN 0.505 nan 8.270 nan 0.000 0.400 51 G N 2.852 111.663 108.800 0.019 0.000 2.320 51 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.242 51 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.242 51 G C 0.866 175.775 174.900 0.016 0.000 1.033 51 G CA 0.472 45.577 45.100 0.008 0.000 0.620 51 G HN 0.619 nan 8.290 nan 0.000 0.517 52 K N -0.992 119.430 120.400 0.037 0.000 2.276 52 K HA 0.504 4.824 4.320 -0.000 0.000 0.198 52 K C 0.363 177.003 176.600 0.066 0.000 1.052 52 K CA 0.662 56.981 56.287 0.054 0.000 0.984 52 K CB 0.667 33.217 32.500 0.084 0.000 0.836 52 K HN 0.387 nan 8.250 nan 0.000 0.490 53 L N 0.583 121.854 121.223 0.080 0.000 2.445 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.262 53 L C -1.587 175.304 176.870 0.034 0.000 0.974 53 L CA -0.176 54.697 54.840 0.055 0.000 0.822 53 L CB 2.575 44.671 42.059 0.061 0.000 1.339 53 L HN -0.158 nan 8.230 nan 0.000 0.409 54 T N 3.341 117.899 114.554 0.007 0.000 2.779 54 T HA 0.618 4.968 4.350 -0.000 0.000 0.280 54 T C -0.694 173.994 174.700 -0.019 0.000 0.987 54 T CA -0.443 61.652 62.100 -0.009 0.000 0.966 54 T CB 1.571 70.424 68.868 -0.026 0.000 0.933 54 T HN 0.339 nan 8.240 nan 0.000 0.442 55 V N 2.675 122.575 119.914 -0.023 0.000 2.439 55 V HA 0.763 4.883 4.120 -0.000 0.000 0.282 55 V C 0.311 176.375 176.094 -0.049 0.000 1.039 55 V CA -0.653 61.626 62.300 -0.035 0.000 0.913 55 V CB 0.993 32.792 31.823 -0.040 0.000 0.983 55 V HN 1.102 nan 8.190 nan 0.000 0.460 56 A N 5.217 127.999 122.820 -0.063 0.000 2.413 56 A HA 0.861 5.181 4.320 -0.000 0.000 0.307 56 A C -0.590 176.947 177.584 -0.079 0.000 1.087 56 A CA -0.891 51.102 52.037 -0.073 0.000 0.750 56 A CB 1.549 20.484 19.000 -0.108 0.000 1.296 56 A HN 0.764 nan 8.150 nan 0.000 0.423 57 K N 0.557 120.934 120.400 -0.037 0.000 2.324 57 K HA 0.584 4.904 4.320 -0.000 0.000 0.253 57 K C -1.821 174.841 176.600 0.103 0.000 0.932 57 K CA -0.577 55.727 56.287 0.028 0.000 0.799 57 K CB 2.370 34.882 32.500 0.020 0.000 1.154 57 K HN 0.482 nan 8.250 nan 0.000 0.425 58 L N 3.070 124.353 121.223 0.100 0.000 2.319 58 L HA 0.310 4.650 4.340 -0.000 0.000 0.281 58 L C -0.661 176.243 176.870 0.056 0.000 1.005 58 L CA -0.443 54.428 54.840 0.052 0.000 0.828 58 L CB 1.209 43.219 42.059 -0.081 0.000 1.227 58 L HN 0.537 nan 8.230 nan 0.000 0.415 59 N N 4.644 123.267 118.700 -0.128 0.000 2.431 59 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 59 N C 1.128 176.455 175.510 -0.304 0.000 1.184 59 N CA 0.032 52.688 53.050 -0.657 0.000 0.943 59 N CB 0.906 39.006 38.487 -0.646 0.000 1.080 59 N HN 0.797 nan 8.380 nan 0.000 0.477 60 I N 0.355 120.765 120.570 -0.266 0.000 3.111 60 I HA 0.034 4.204 4.170 -0.000 0.000 0.272 60 I C 0.706 176.803 176.117 -0.032 0.000 1.268 60 I CA 0.624 61.888 61.300 -0.060 0.000 1.467 60 I CB 0.101 38.117 38.000 0.028 0.000 1.087 60 I HN 0.178 nan 8.210 nan 0.000 0.467 61 D N 1.361 121.714 120.400 -0.077 0.000 2.183 61 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 61 D C 2.181 178.468 176.300 -0.021 0.000 0.962 61 D CA 1.186 55.190 54.000 0.006 0.000 0.849 61 D CB -0.095 40.732 40.800 0.046 0.000 0.978 61 D HN 0.564 nan 8.370 nan 0.000 0.488 62 Q N 0.015 119.777 119.800 -0.063 0.000 2.269 62 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 62 Q C 0.002 175.995 176.000 -0.012 0.000 0.946 62 Q CA 0.571 56.359 55.803 -0.026 0.000 0.877 62 Q CB 0.411 29.139 28.738 -0.016 0.000 0.963 62 Q HN 0.133 nan 8.270 nan 0.000 0.472 63 N N 1.113 119.797 118.700 -0.025 0.000 2.804 63 N HA 0.149 4.889 4.740 -0.000 0.000 0.251 63 N C -2.367 173.141 175.510 -0.003 0.000 1.250 63 N CA -0.965 52.079 53.050 -0.010 0.000 0.820 63 N CB 1.497 39.977 38.487 -0.012 0.000 1.156 63 N HN 0.071 nan 8.380 nan 0.000 0.512 64 P HA 0.076 nan 4.420 nan 0.000 0.245 64 P C 1.220 178.513 177.300 -0.012 0.000 1.206 64 P CA 0.438 63.538 63.100 0.001 0.000 0.781 64 P CB 0.413 32.114 31.700 0.001 0.000 0.994 65 G N -0.315 108.474 108.800 -0.019 0.000 2.603 65 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.214 65 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.214 65 G C 1.264 176.129 174.900 -0.058 0.000 1.140 65 G CA 0.689 45.768 45.100 -0.034 0.000 0.800 65 G HN 0.173 nan 8.290 nan 0.000 0.533 66 T N 1.373 115.889 114.554 -0.062 0.000 2.852 66 T HA 0.193 4.543 4.350 -0.000 0.000 0.256 66 T C 2.856 177.533 174.700 -0.038 0.000 1.038 66 T CA 1.032 63.068 62.100 -0.106 0.000 1.141 66 T CB -0.204 68.497 68.868 -0.278 0.000 0.869 66 T HN 0.285 nan 8.240 nan 0.000 0.439 67 A N 2.412 125.188 122.820 -0.073 0.000 1.883 67 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 67 A C 0.083 177.572 177.584 -0.158 0.000 1.186 67 A CA 1.322 53.200 52.037 -0.264 0.000 0.624 67 A CB -1.708 17.043 19.000 -0.416 0.000 0.822 67 A HN 0.337 nan 8.150 nan 0.000 0.444 68 P HA -0.214 nan 4.420 nan 0.000 0.217 68 P C 0.960 178.174 177.300 -0.142 0.000 1.151 68 P CA 1.786 64.820 63.100 -0.109 0.000 0.849 68 P CB -0.145 31.504 31.700 -0.086 0.000 0.787 69 K N -2.123 118.149 120.400 -0.213 0.000 2.280 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 69 K C 1.107 177.358 176.600 -0.582 0.000 1.047 69 K CA 1.200 57.248 56.287 -0.399 0.000 0.942 69 K CB -0.382 31.796 32.500 -0.536 0.000 0.739 69 K HN 0.313 nan 8.250 nan 0.000 0.457 70 Y N -0.218 120.054 120.300 -0.047 0.000 2.524 70 Y HA 0.228 4.778 4.550 -0.000 0.000 0.266 70 Y C 1.220 177.079 175.900 -0.067 0.000 1.180 70 Y CA -0.087 57.999 58.100 -0.023 0.000 1.244 70 Y CB 0.734 39.213 38.460 0.032 0.000 1.125 70 Y HN 0.176 nan 8.280 nan 0.000 0.524 71 G N 1.054 109.840 108.800 -0.023 0.000 2.160 71 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 71 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 71 G C 0.047 174.916 174.900 -0.051 0.000 1.008 71 G CA -0.021 45.058 45.100 -0.036 0.000 0.724 71 G HN 0.359 nan 8.290 nan 0.000 0.514 72 I N 0.350 120.863 120.570 -0.094 0.000 2.396 72 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 72 I C 1.465 177.511 176.117 -0.117 0.000 1.056 72 I CA -0.461 60.747 61.300 -0.153 0.000 1.365 72 I CB 0.817 38.597 38.000 -0.366 0.000 1.407 72 I HN 0.008 nan 8.210 nan 0.000 0.509 73 R N 4.642 125.098 120.500 -0.072 0.000 2.476 73 R HA 0.392 4.732 4.340 -0.000 0.000 0.276 73 R C 0.252 176.548 176.300 -0.006 0.000 0.941 73 R CA -0.240 55.838 56.100 -0.037 0.000 1.088 73 R CB 1.199 31.484 30.300 -0.025 0.000 1.216 73 R HN 0.807 nan 8.270 nan 0.000 0.533 74 G N 1.244 110.041 108.800 -0.006 0.000 2.579 74 G HA2 0.466 4.426 3.960 -0.000 0.000 0.292 74 G HA3 0.466 4.426 3.960 -0.000 0.000 0.292 74 G C -1.227 173.694 174.900 0.035 0.000 1.484 74 G CA -0.781 44.344 45.100 0.042 0.000 0.813 74 G HN 0.078 nan 8.290 nan 0.000 0.515 75 I N -1.309 119.301 120.570 0.066 0.000 2.892 75 I HA 0.778 4.948 4.170 -0.000 0.000 0.306 75 I C -2.287 173.851 176.117 0.035 0.000 1.078 75 I CA -2.726 58.601 61.300 0.045 0.000 1.032 75 I CB 2.443 40.448 38.000 0.009 0.000 1.229 75 I HN 0.305 nan 8.210 nan 0.000 0.435 76 P HA 0.220 nan 4.420 nan 0.000 0.271 76 P C -0.721 176.618 177.300 0.065 0.000 1.216 76 P CA 0.183 63.315 63.100 0.054 0.000 0.771 76 P CB 0.875 32.594 31.700 0.033 0.000 0.864 77 T N 3.125 117.758 114.554 0.133 0.000 2.886 77 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 77 T C -0.237 174.615 174.700 0.254 0.000 1.012 77 T CA -0.506 61.681 62.100 0.146 0.000 0.982 77 T CB 0.934 69.858 68.868 0.093 0.000 1.018 77 T HN 0.203 nan 8.240 nan 0.000 0.451 78 L N 3.330 124.635 121.223 0.137 0.000 2.341 78 L HA 0.723 5.062 4.340 -0.000 0.000 0.278 78 L C -1.170 175.790 176.870 0.150 0.000 1.005 78 L CA -1.130 53.789 54.840 0.132 0.000 0.818 78 L CB 1.717 43.782 42.059 0.010 0.000 1.259 78 L HN 0.337 nan 8.230 nan 0.000 0.418 79 L N 4.041 125.414 121.223 0.249 0.000 2.406 79 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 79 L C -1.009 175.962 176.870 0.168 0.000 0.980 79 L CA -0.414 54.543 54.840 0.196 0.000 0.831 79 L CB 1.807 44.049 42.059 0.306 0.000 1.253 79 L HN 0.443 nan 8.230 nan 0.000 0.406 80 L N 5.227 126.511 121.223 0.101 0.000 2.319 80 L HA 0.523 4.863 4.340 -0.000 0.000 0.280 80 L C -1.172 175.610 176.870 -0.146 0.000 1.099 80 L CA 0.657 55.546 54.840 0.082 0.000 0.828 80 L CB 0.259 42.390 42.059 0.120 0.000 1.150 80 L HN 0.468 nan 8.230 nan 0.000 0.442 81 F N 4.378 124.329 119.950 0.003 0.000 2.480 81 F HA 0.570 5.097 4.527 -0.000 0.000 0.329 81 F C 0.103 175.885 175.800 -0.030 0.000 1.091 81 F CA -0.621 57.366 58.000 -0.021 0.000 0.972 81 F CB 1.614 40.576 39.000 -0.063 0.000 1.150 81 F HN 0.287 nan 8.300 nan 0.000 0.467 82 K N 2.097 122.582 120.400 0.141 0.000 2.541 82 K HA 0.285 4.604 4.320 -0.000 0.000 0.250 82 K C -0.762 175.889 176.600 0.084 0.000 0.950 82 K CA -0.856 55.477 56.287 0.077 0.000 0.805 82 K CB 1.405 33.921 32.500 0.026 0.000 1.166 82 K HN 0.572 nan 8.250 nan 0.000 0.430 83 N N 1.695 120.431 118.700 0.061 0.000 2.735 83 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 83 N C 0.502 176.054 175.510 0.071 0.000 1.083 83 N CA 1.566 54.645 53.050 0.048 0.000 0.703 83 N CB -1.151 37.358 38.487 0.038 0.000 1.005 83 N HN 1.104 nan 8.380 nan 0.000 0.550 84 G N -1.597 107.258 108.800 0.092 0.000 2.168 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.263 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.263 84 G C -0.433 174.630 174.900 0.272 0.000 0.977 84 G CA 0.555 45.727 45.100 0.120 0.000 0.659 84 G HN 0.526 nan 8.290 nan 0.000 0.533 85 D N -0.311 120.252 120.400 0.271 0.000 2.350 85 D HA 0.477 5.117 4.640 -0.000 0.000 0.245 85 D C 0.569 176.924 176.300 0.091 0.000 1.036 85 D CA -0.471 53.660 54.000 0.218 0.000 0.848 85 D CB 2.104 42.970 40.800 0.109 0.000 1.307 85 D HN 0.019 nan 8.370 nan 0.000 0.469 86 V N 2.092 121.936 119.914 -0.117 0.000 2.509 86 V HA 0.093 4.213 4.120 -0.000 0.000 0.297 86 V C 1.270 177.247 176.094 -0.194 0.000 1.014 86 V CA 0.594 62.623 62.300 -0.452 0.000 1.127 86 V CB 0.862 32.500 31.823 -0.307 0.000 0.925 86 V HN 0.760 nan 8.190 nan 0.000 0.480 87 A N 4.341 127.045 122.820 -0.194 0.000 2.169 87 A HA 0.752 5.072 4.320 -0.000 0.000 0.210 87 A C 0.888 178.444 177.584 -0.047 0.000 1.168 87 A CA 0.776 52.764 52.037 -0.082 0.000 0.813 87 A CB 0.244 19.205 19.000 -0.066 0.000 0.861 87 A HN 1.210 nan 8.150 nan 0.000 0.481 88 A N -1.733 121.069 122.820 -0.031 0.000 2.612 88 A HA 0.581 4.901 4.320 -0.000 0.000 0.293 88 A C -0.172 177.437 177.584 0.041 0.000 1.075 88 A CA -0.372 51.699 52.037 0.057 0.000 0.680 88 A CB -0.201 18.924 19.000 0.207 0.000 1.279 88 A HN 0.110 nan 8.150 nan 0.000 0.411 89 T N 2.722 117.308 114.554 0.053 0.000 2.946 89 T HA 0.210 4.560 4.350 -0.000 0.000 0.312 89 T C 0.661 175.364 174.700 0.005 0.000 1.066 89 T CA 0.642 62.755 62.100 0.022 0.000 1.138 89 T CB -0.047 68.832 68.868 0.019 0.000 1.014 89 T HN 0.726 nan 8.240 nan 0.000 0.544 90 K N 1.516 121.904 120.400 -0.019 0.000 2.469 90 K HA 0.302 4.622 4.320 -0.000 0.000 0.274 90 K C -0.054 176.488 176.600 -0.097 0.000 0.983 90 K CA -0.710 55.556 56.287 -0.034 0.000 0.974 90 K CB 0.238 32.727 32.500 -0.018 0.000 0.913 90 K HN 0.408 nan 8.250 nan 0.000 0.493 91 V N -1.603 118.223 119.914 -0.146 0.000 3.001 91 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 91 V C 0.348 176.370 176.094 -0.120 0.000 1.099 91 V CA -0.491 61.682 62.300 -0.212 0.000 0.989 91 V CB 1.476 33.009 31.823 -0.483 0.000 1.040 91 V HN 0.961 nan 8.190 nan 0.000 0.434 92 G N 0.338 109.075 108.800 -0.105 0.000 2.531 92 G HA2 0.600 4.560 3.960 -0.000 0.000 0.253 92 G HA3 0.600 4.560 3.960 -0.000 0.000 0.253 92 G C 0.148 175.011 174.900 -0.061 0.000 1.439 92 G CA -0.457 44.610 45.100 -0.056 0.000 1.056 92 G HN 1.710 nan 8.290 nan 0.000 0.555 93 A N -0.075 122.724 122.820 -0.036 0.000 2.539 93 A HA 0.550 4.870 4.320 -0.000 0.000 0.306 93 A C 0.245 177.803 177.584 -0.042 0.000 1.392 93 A CA -0.247 51.770 52.037 -0.033 0.000 1.060 93 A CB -0.746 18.245 19.000 -0.015 0.000 1.134 93 A HN 0.429 nan 8.150 nan 0.000 0.542 94 L N 2.370 123.558 121.223 -0.059 0.000 2.399 94 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 94 L C 1.246 178.099 176.870 -0.029 0.000 1.114 94 L CA -0.578 54.230 54.840 -0.053 0.000 0.804 94 L CB 1.258 43.269 42.059 -0.079 0.000 1.146 94 L HN 0.786 nan 8.230 nan 0.000 0.451 95 S N 0.542 116.233 115.700 -0.015 0.000 2.617 95 S HA 0.070 4.540 4.470 -0.000 0.000 0.259 95 S C 0.910 175.512 174.600 0.003 0.000 1.301 95 S CA -0.450 57.747 58.200 -0.004 0.000 0.984 95 S CB 0.915 64.116 63.200 0.002 0.000 0.954 95 S HN 0.734 nan 8.310 nan 0.000 0.572 96 K N 0.584 120.990 120.400 0.009 0.000 2.097 96 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 96 K C 2.137 178.759 176.600 0.036 0.000 1.049 96 K CA 1.372 57.672 56.287 0.021 0.000 0.933 96 K CB -1.247 31.267 32.500 0.024 0.000 0.717 96 K HN 0.813 nan 8.250 nan 0.000 0.442 97 G N 0.912 109.731 108.800 0.032 0.000 2.459 97 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 97 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 97 G C 1.346 176.274 174.900 0.048 0.000 1.183 97 G CA 0.737 45.861 45.100 0.039 0.000 0.776 97 G HN 0.419 nan 8.290 nan 0.000 0.552 98 Q N -0.784 119.038 119.800 0.037 0.000 2.172 98 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 98 Q C 2.531 178.577 176.000 0.077 0.000 0.964 98 Q CA 0.412 56.242 55.803 0.045 0.000 0.855 98 Q CB -0.195 28.551 28.738 0.013 0.000 0.918 98 Q HN 0.336 nan 8.270 nan 0.000 0.444 99 L N 1.588 122.845 121.223 0.057 0.000 2.042 99 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 99 L C 1.923 178.838 176.870 0.075 0.000 1.076 99 L CA 1.840 56.727 54.840 0.079 0.000 0.749 99 L CB -0.438 41.630 42.059 0.016 0.000 0.893 99 L HN 0.071 nan 8.230 nan 0.000 0.432 100 K N -0.644 119.799 120.400 0.070 0.000 2.002 100 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 100 K C 1.913 178.584 176.600 0.118 0.000 1.048 100 K CA 1.756 58.117 56.287 0.123 0.000 0.930 100 K CB -0.228 32.370 32.500 0.163 0.000 0.714 100 K HN 0.440 nan 8.250 nan 0.000 0.438 101 E N 0.270 120.536 120.200 0.109 0.000 2.049 101 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 101 E C 1.914 178.582 176.600 0.113 0.000 1.007 101 E CA 1.595 58.056 56.400 0.100 0.000 0.809 101 E CB -0.271 29.486 29.700 0.094 0.000 0.749 101 E HN 0.258 nan 8.360 nan 0.000 0.450 102 F N 1.352 121.294 119.950 -0.012 0.000 2.134 102 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 102 F C 1.856 177.635 175.800 -0.036 0.000 1.097 102 F CA 1.247 59.232 58.000 -0.025 0.000 1.264 102 F CB -0.146 38.832 39.000 -0.038 0.000 1.001 102 F HN -0.094 nan 8.300 nan 0.000 0.479 103 L N -0.029 121.029 121.223 -0.275 0.000 2.023 103 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 103 L C 2.202 178.974 176.870 -0.165 0.000 1.073 103 L CA 1.413 56.014 54.840 -0.398 0.000 0.745 103 L CB -0.920 40.857 42.059 -0.470 0.000 0.900 103 L HN -0.004 nan 8.230 nan 0.000 0.435 104 D N 0.426 120.836 120.400 0.016 0.000 2.190 104 D HA -0.197 4.443 4.640 -0.000 0.000 0.200 104 D C 2.068 178.359 176.300 -0.014 0.000 0.992 104 D CA 1.539 55.578 54.000 0.065 0.000 0.854 104 D CB -0.032 40.825 40.800 0.094 0.000 0.936 104 D HN 0.347 nan 8.370 nan 0.000 0.462 105 A N -0.190 122.594 122.820 -0.061 0.000 2.123 105 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 105 A C 1.846 179.361 177.584 -0.115 0.000 1.152 105 A CA 0.717 52.716 52.037 -0.064 0.000 0.728 105 A CB 0.097 19.080 19.000 -0.029 0.000 0.814 105 A HN 0.102 nan 8.150 nan 0.000 0.464 106 N N -0.973 117.600 118.700 -0.213 0.000 2.332 106 N HA 0.233 4.973 4.740 -0.000 0.000 0.190 106 N C 0.336 175.751 175.510 -0.159 0.000 1.117 106 N CA 0.160 53.071 53.050 -0.231 0.000 0.883 106 N CB 0.376 38.602 38.487 -0.436 0.000 1.089 106 N HN 0.368 nan 8.380 nan 0.000 0.480 107 L N 0.000 121.146 121.223 -0.129 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 107 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502