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 1x1y_1_E DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLAALWDA LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 K N 0.880 121.275 120.400 -0.008 0.000 2.575 2 K HA 0.623 4.941 4.320 -0.004 0.000 0.271 2 K C -1.739 174.845 176.600 -0.026 0.000 1.013 2 K CA -0.299 55.981 56.287 -0.012 0.000 0.939 2 K CB 1.717 34.211 32.500 -0.009 0.000 1.328 2 K HN 0.263 nan 8.250 nan 0.000 0.450 3 A N 3.398 126.195 122.820 -0.038 0.000 2.274 3 A HA 0.593 4.911 4.320 -0.004 0.000 0.309 3 A C -0.652 176.883 177.584 -0.081 0.000 1.226 3 A CA -0.555 51.446 52.037 -0.061 0.000 0.853 3 A CB 0.954 19.913 19.000 -0.068 0.000 1.146 3 A HN 0.330 nan 8.150 nan 0.000 0.518 4 V N 4.125 123.991 119.914 -0.080 0.000 2.435 4 V HA 0.338 4.456 4.120 -0.004 0.000 0.290 4 V C -0.376 175.634 176.094 -0.139 0.000 1.030 4 V CA -0.494 61.756 62.300 -0.083 0.000 0.881 4 V CB 1.411 33.206 31.823 -0.047 0.000 0.983 4 V HN 0.686 nan 8.190 nan 0.000 0.445 5 I N 3.798 124.249 120.570 -0.198 0.000 2.412 5 I HA 0.296 4.463 4.170 -0.004 0.000 0.279 5 I C 0.199 176.188 176.117 -0.214 0.000 1.063 5 I CA -0.677 60.412 61.300 -0.352 0.000 1.193 5 I CB 0.612 38.110 38.000 -0.836 0.000 1.370 5 I HN 0.568 nan 8.210 nan 0.000 0.479 6 N N 4.417 123.050 118.700 -0.110 0.000 2.454 6 N HA 0.088 4.826 4.740 -0.004 0.000 0.285 6 N C 1.694 177.216 175.510 0.019 0.000 1.233 6 N CA 0.221 53.261 53.050 -0.016 0.000 1.036 6 N CB 0.653 39.130 38.487 -0.016 0.000 1.423 6 N HN 0.731 nan 8.380 nan 0.000 0.495 7 G N 1.420 110.305 108.800 0.142 0.000 2.485 7 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.221 7 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.221 7 G C 1.169 176.140 174.900 0.118 0.000 1.115 7 G CA 0.467 45.715 45.100 0.246 0.000 0.751 7 G HN 0.611 nan 8.290 nan 0.000 0.567 8 E N -0.406 119.842 120.200 0.080 0.000 2.347 8 E HA -0.057 4.290 4.350 -0.004 0.000 0.196 8 E C 1.846 178.462 176.600 0.026 0.000 1.008 8 E CA 0.455 56.881 56.400 0.044 0.000 0.852 8 E CB 0.084 29.806 29.700 0.038 0.000 0.783 8 E HN 0.327 nan 8.360 nan 0.000 0.505 9 Q N 0.045 119.857 119.800 0.020 0.000 2.282 9 Q HA 0.118 4.456 4.340 -0.004 0.000 0.206 9 Q C -0.061 175.940 176.000 0.001 0.000 0.878 9 Q CA -0.045 55.761 55.803 0.005 0.000 0.944 9 Q CB 0.811 29.546 28.738 -0.005 0.000 1.100 9 Q HN 0.252 nan 8.270 nan 0.000 0.509 10 I N 1.877 122.453 120.570 0.009 0.000 2.406 10 I HA 0.066 4.234 4.170 -0.004 0.000 0.293 10 I C 1.468 177.595 176.117 0.016 0.000 1.101 10 I CA 0.362 61.667 61.300 0.008 0.000 1.334 10 I CB 0.538 38.554 38.000 0.026 0.000 1.421 10 I HN 0.025 nan 8.210 nan 0.000 0.513 11 R N 3.429 123.937 120.500 0.013 0.000 2.119 11 R HA 0.013 4.351 4.340 -0.004 0.000 0.222 11 R C 0.534 176.847 176.300 0.021 0.000 1.088 11 R CA 0.712 56.821 56.100 0.015 0.000 0.984 11 R CB 0.183 30.490 30.300 0.013 0.000 0.884 11 R HN 0.805 nan 8.270 nan 0.000 0.447 12 S N -1.645 114.072 115.700 0.029 0.000 2.672 12 S HA 0.155 4.623 4.470 -0.004 0.000 0.271 12 S C 0.413 175.048 174.600 0.057 0.000 1.171 12 S CA -0.897 57.327 58.200 0.040 0.000 0.817 12 S CB 0.702 63.926 63.200 0.040 0.000 1.150 12 S HN -0.044 nan 8.310 nan 0.000 0.478 13 I N 1.855 122.472 120.570 0.078 0.000 2.252 13 I HA -0.037 4.131 4.170 -0.004 0.000 0.245 13 I C 2.239 178.461 176.117 0.174 0.000 1.102 13 I CA 2.025 63.395 61.300 0.117 0.000 1.385 13 I CB -0.810 37.279 38.000 0.147 0.000 1.064 13 I HN 0.731 nan 8.210 nan 0.000 0.414 14 S N 0.199 115.989 115.700 0.151 0.000 2.382 14 S HA -0.229 4.239 4.470 -0.004 0.000 0.228 14 S C 1.760 176.440 174.600 0.133 0.000 1.027 14 S CA 1.559 59.852 58.200 0.156 0.000 0.991 14 S CB -0.566 62.683 63.200 0.082 0.000 0.823 14 S HN 0.617 nan 8.310 nan 0.000 0.469 15 D N 1.145 121.593 120.400 0.080 0.000 2.144 15 D HA -0.077 4.560 4.640 -0.004 0.000 0.199 15 D C 1.833 178.151 176.300 0.030 0.000 0.984 15 D CA 0.549 54.577 54.000 0.047 0.000 0.834 15 D CB -0.303 40.513 40.800 0.026 0.000 0.955 15 D HN 0.226 nan 8.370 nan 0.000 0.465 16 L N 0.285 121.516 121.223 0.013 0.000 2.046 16 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 16 L C 2.188 179.016 176.870 -0.070 0.000 1.077 16 L CA 1.815 56.611 54.840 -0.073 0.000 0.747 16 L CB -0.781 41.221 42.059 -0.095 0.000 0.896 16 L HN 0.203 nan 8.230 nan 0.000 0.432 17 H N -0.649 118.481 119.070 0.100 0.000 2.357 17 H HA -0.090 4.463 4.556 -0.004 0.000 0.301 17 H C 2.171 177.604 175.328 0.175 0.000 1.082 17 H CA 1.749 57.917 56.048 0.201 0.000 1.342 17 H CB 0.056 29.949 29.762 0.217 0.000 1.389 17 H HN 0.552 nan 8.280 nan 0.000 0.511 18 Q N -0.243 119.687 119.800 0.216 0.000 2.124 18 Q HA -0.096 4.242 4.340 -0.004 0.000 0.202 18 Q C 2.208 178.233 176.000 0.043 0.000 0.977 18 Q CA 1.726 57.604 55.803 0.124 0.000 0.850 18 Q CB 0.010 28.797 28.738 0.081 0.000 0.901 18 Q HN 0.336 nan 8.270 nan 0.000 0.429 19 T N 1.464 116.022 114.554 0.006 0.000 2.746 19 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 19 T C 1.867 176.523 174.700 -0.073 0.000 1.039 19 T CA 0.840 62.910 62.100 -0.050 0.000 1.142 19 T CB -0.176 68.636 68.868 -0.094 0.000 0.866 19 T HN 0.174 nan 8.240 nan 0.000 0.444 20 L N 0.722 121.905 121.223 -0.066 0.000 2.046 20 L HA -0.114 4.223 4.340 -0.004 0.000 0.208 20 L C 2.706 179.484 176.870 -0.153 0.000 1.077 20 L CA 1.376 56.168 54.840 -0.080 0.000 0.747 20 L CB -0.506 41.543 42.059 -0.018 0.000 0.896 20 L HN 0.238 nan 8.230 nan 0.000 0.432 21 K N 0.274 120.570 120.400 -0.172 0.000 2.009 21 K HA -0.212 4.106 4.320 -0.004 0.000 0.210 21 K C 2.203 178.710 176.600 -0.156 0.000 1.049 21 K CA 1.410 57.541 56.287 -0.260 0.000 0.929 21 K CB 0.165 32.607 32.500 -0.097 0.000 0.714 21 K HN 0.108 nan 8.250 nan 0.000 0.440 22 K N 0.702 121.049 120.400 -0.087 0.000 2.031 22 K HA -0.066 4.252 4.320 -0.004 0.000 0.205 22 K C 2.005 178.567 176.600 -0.063 0.000 1.049 22 K CA 1.085 57.334 56.287 -0.063 0.000 0.939 22 K CB -0.312 32.163 32.500 -0.042 0.000 0.717 22 K HN 0.232 nan 8.250 nan 0.000 0.438 23 E N 0.894 121.052 120.200 -0.070 0.000 2.153 23 E HA -0.079 4.268 4.350 -0.004 0.000 0.194 23 E C 1.818 178.384 176.600 -0.058 0.000 0.988 23 E CA 0.846 57.207 56.400 -0.066 0.000 0.811 23 E CB 0.043 29.693 29.700 -0.083 0.000 0.746 23 E HN 0.291 nan 8.360 nan 0.000 0.466 24 L N -0.426 120.757 121.223 -0.068 0.000 2.728 24 L HA 0.318 4.655 4.340 -0.004 0.000 0.238 24 L C 0.537 177.377 176.870 -0.051 0.000 1.143 24 L CA -0.016 54.792 54.840 -0.053 0.000 0.937 24 L CB 0.161 42.201 42.059 -0.033 0.000 1.225 24 L HN -0.077 nan 8.230 nan 0.000 0.507 25 A N 1.040 123.825 122.820 -0.058 0.000 2.610 25 A HA -0.199 4.118 4.320 -0.004 0.000 0.299 25 A C 0.359 177.951 177.584 0.012 0.000 1.487 25 A CA 0.496 52.526 52.037 -0.012 0.000 0.743 25 A CB -2.325 16.694 19.000 0.032 0.000 1.070 25 A HN 0.361 nan 8.150 nan 0.000 0.439 26 L N 0.379 121.476 121.223 -0.210 0.000 2.475 26 L HA 0.395 4.732 4.340 -0.004 0.000 0.253 26 L C -1.217 175.252 176.870 -0.669 0.000 1.198 26 L CA -2.006 52.535 54.840 -0.497 0.000 0.814 26 L CB -0.029 41.561 42.059 -0.782 0.000 1.134 26 L HN 0.333 nan 8.230 nan 0.000 0.478 27 P HA -0.062 nan 4.420 nan 0.000 0.268 27 P C -0.044 176.783 177.300 -0.788 0.000 1.208 27 P CA -0.013 62.163 63.100 -1.540 0.000 0.777 27 P CB 0.767 30.824 31.700 -2.738 0.000 0.875 28 E N 2.306 122.191 120.200 -0.525 0.000 2.204 28 E HA -0.209 4.139 4.350 -0.004 0.000 0.195 28 E C 1.301 177.817 176.600 -0.140 0.000 0.990 28 E CA 1.508 57.777 56.400 -0.218 0.000 0.821 28 E CB -0.900 28.752 29.700 -0.081 0.000 0.750 28 E HN 0.590 nan 8.360 nan 0.000 0.477 29 Y N -1.775 118.465 120.300 -0.101 0.000 2.490 29 Y HA 0.181 4.727 4.550 -0.006 0.000 0.281 29 Y C -0.036 175.821 175.900 -0.072 0.000 1.174 29 Y CA -1.117 56.936 58.100 -0.078 0.000 1.295 29 Y CB -1.607 36.805 38.460 -0.080 0.000 1.062 29 Y HN -0.121 nan 8.280 nan 0.000 0.522 30 Y N 2.969 123.138 120.300 -0.218 0.000 2.954 30 Y HA 0.071 4.618 4.550 -0.004 0.000 0.351 30 Y C 1.592 177.465 175.900 -0.044 0.000 1.282 30 Y CA 0.357 58.362 58.100 -0.157 0.000 1.614 30 Y CB 0.749 39.074 38.460 -0.226 0.000 1.183 30 Y HN 0.359 nan 8.280 nan 0.000 0.566 31 G N 3.714 112.230 108.800 -0.473 0.000 2.744 31 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.211 31 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.211 31 G C 0.260 174.730 174.900 -0.718 0.000 1.143 31 G CA 0.391 45.214 45.100 -0.462 0.000 0.788 31 G HN 0.922 nan 8.290 nan 0.000 0.534 32 E N -0.549 118.794 120.200 -1.428 0.000 2.297 32 E HA -0.243 4.105 4.350 -0.004 0.000 0.228 32 E C -0.129 175.738 176.600 -1.222 0.000 1.213 32 E CA 0.652 56.350 56.400 -1.171 0.000 0.712 32 E CB -1.644 27.765 29.700 -0.485 0.000 1.202 32 E HN 0.875 nan 8.360 nan 0.000 0.376 33 N N -1.966 116.175 118.700 -0.931 0.000 2.853 33 N HA 0.413 5.151 4.740 -0.004 0.000 0.258 33 N C 0.389 175.852 175.510 -0.077 0.000 1.444 33 N CA -0.986 51.782 53.050 -0.471 0.000 0.837 33 N CB 0.480 38.808 38.487 -0.266 0.000 1.489 33 N HN -0.077 nan 8.380 nan 0.000 0.529 34 L N -0.663 120.611 121.223 0.086 0.000 2.083 34 L HA -0.054 4.284 4.340 -0.004 0.000 0.209 34 L C 2.375 179.337 176.870 0.154 0.000 1.083 34 L CA 1.802 56.745 54.840 0.171 0.000 0.752 34 L CB -0.746 41.393 42.059 0.134 0.000 0.899 34 L HN 0.838 nan 8.230 nan 0.000 0.433 35 A N 0.194 123.066 122.820 0.087 0.000 1.898 35 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 35 A C 2.557 180.244 177.584 0.171 0.000 1.181 35 A CA 1.600 53.710 52.037 0.121 0.000 0.620 35 A CB -0.625 18.407 19.000 0.053 0.000 0.819 35 A HN 0.379 nan 8.150 nan 0.000 0.442 36 A N -0.598 122.268 122.820 0.077 0.000 1.933 36 A HA -0.005 4.312 4.320 -0.004 0.000 0.218 36 A C 2.112 179.866 177.584 0.283 0.000 1.175 36 A CA 1.697 53.787 52.037 0.089 0.000 0.628 36 A CB -0.544 18.335 19.000 -0.202 0.000 0.814 36 A HN 0.628 nan 8.150 nan 0.000 0.444 37 L N -0.793 120.628 121.223 0.330 0.000 2.027 37 L HA -0.112 4.226 4.340 -0.004 0.000 0.206 37 L C 2.283 179.255 176.870 0.171 0.000 1.074 37 L CA 2.076 57.106 54.840 0.317 0.000 0.745 37 L CB -0.787 41.440 42.059 0.281 0.000 0.898 37 L HN 0.701 nan 8.230 nan 0.000 0.433 38 W N 0.552 121.874 121.300 0.036 0.000 2.335 38 W HA -0.296 4.363 4.660 -0.002 0.000 0.311 38 W C 2.095 178.648 176.519 0.056 0.000 1.213 38 W CA 1.966 59.322 57.345 0.018 0.000 1.274 38 W CB -0.369 29.107 29.460 0.027 0.000 1.148 38 W HN 0.422 nan 8.180 nan 0.000 0.498 39 D N 0.486 120.968 120.400 0.136 0.000 2.104 39 D HA -0.189 4.449 4.640 -0.004 0.000 0.194 39 D C 2.369 178.676 176.300 0.012 0.000 0.994 39 D CA 2.742 56.772 54.000 0.049 0.000 0.830 39 D CB -0.532 40.365 40.800 0.162 0.000 0.959 39 D HN 0.075 nan 8.370 nan 0.000 0.452 40 A N -0.026 122.829 122.820 0.057 0.000 1.898 40 A HA -0.062 4.256 4.320 -0.004 0.000 0.216 40 A C 2.414 180.011 177.584 0.021 0.000 1.181 40 A CA 1.058 53.124 52.037 0.049 0.000 0.620 40 A CB -0.785 18.178 19.000 -0.062 0.000 0.819 40 A HN 0.379 nan 8.150 nan 0.000 0.442 41 L N -0.200 120.975 121.223 -0.080 0.000 2.291 41 L HA -0.082 4.256 4.340 -0.004 0.000 0.214 41 L C 2.405 179.240 176.870 -0.059 0.000 1.120 41 L CA 1.597 56.395 54.840 -0.070 0.000 0.799 41 L CB -0.415 41.547 42.059 -0.160 0.000 0.925 41 L HN 0.656 nan 8.230 nan 0.000 0.446 42 T N -5.324 109.075 114.554 -0.258 0.000 3.010 42 T HA 0.218 4.565 4.350 -0.004 0.000 0.257 42 T C 1.097 175.738 174.700 -0.097 0.000 1.020 42 T CA 0.440 62.369 62.100 -0.285 0.000 0.938 42 T CB 0.775 69.204 68.868 -0.733 0.000 1.049 42 T HN 0.231 nan 8.240 nan 0.000 0.522 43 G N -0.468 108.327 108.800 -0.009 0.000 5.084 43 G HA2 0.394 4.351 3.960 -0.004 0.000 0.241 43 G HA3 0.394 4.351 3.960 -0.004 0.000 0.241 43 G C -0.070 174.950 174.900 0.201 0.000 0.918 43 G CA -0.293 44.852 45.100 0.075 0.000 0.754 43 G HN 0.327 nan 8.290 nan 0.000 0.478 44 W N 0.335 121.600 121.300 -0.060 0.000 5.465 44 W HA 0.120 4.780 4.660 0.001 0.000 0.160 44 W C 0.051 176.485 176.519 -0.142 0.000 1.373 44 W CA 0.969 58.269 57.345 -0.076 0.000 1.891 44 W CB 0.002 29.420 29.460 -0.069 0.000 0.552 44 W HN 0.270 nan 8.180 nan 0.000 1.112 45 V N 2.433 122.406 119.914 0.098 0.000 2.999 45 V HA 0.195 4.312 4.120 -0.004 0.000 0.307 45 V C 0.160 175.982 176.094 -0.452 0.000 1.084 45 V CA -0.020 62.191 62.300 -0.149 0.000 1.155 45 V CB 0.695 32.383 31.823 -0.225 0.000 0.975 45 V HN 0.229 nan 8.190 nan 0.000 0.490 46 E N 2.241 122.195 120.200 -0.409 0.000 2.343 46 E HA 0.404 4.752 4.350 -0.004 0.000 0.269 46 E C -1.520 174.763 176.600 -0.528 0.000 1.047 46 E CA -0.631 55.550 56.400 -0.365 0.000 0.874 46 E CB 0.904 30.482 29.700 -0.204 0.000 1.033 46 E HN 0.760 nan 8.360 nan 0.000 0.409 47 Y N 1.844 122.130 120.300 -0.023 0.000 2.562 47 Y HA 0.374 4.921 4.550 -0.004 0.000 0.343 47 Y C -1.765 174.128 175.900 -0.013 0.000 1.025 47 Y CA -2.289 55.805 58.100 -0.010 0.000 1.082 47 Y CB 1.067 39.522 38.460 -0.010 0.000 1.264 47 Y HN 0.538 nan 8.280 nan 0.000 0.478 48 P HA 0.213 nan 4.420 nan 0.000 0.271 48 P C -1.383 176.051 177.300 0.222 0.000 1.218 48 P CA -0.188 63.053 63.100 0.235 0.000 0.780 48 P CB 1.283 33.052 31.700 0.114 0.000 0.901 49 L N 3.350 124.778 121.223 0.343 0.000 2.362 49 L HA 0.467 4.805 4.340 -0.004 0.000 0.275 49 L C -1.094 175.872 176.870 0.159 0.000 0.998 49 L CA -0.768 54.204 54.840 0.220 0.000 0.820 49 L CB 1.999 44.234 42.059 0.294 0.000 1.270 49 L HN 0.126 nan 8.230 nan 0.000 0.415 50 V N 5.943 125.906 119.914 0.080 0.000 2.444 50 V HA 0.510 4.628 4.120 -0.004 0.000 0.294 50 V C -0.804 175.290 176.094 -0.000 0.000 1.022 50 V CA -0.549 61.776 62.300 0.042 0.000 0.850 50 V CB 1.597 33.436 31.823 0.026 0.000 0.992 50 V HN 0.684 nan 8.190 nan 0.000 0.426 51 L N 4.449 125.649 121.223 -0.037 0.000 2.319 51 L HA 0.634 4.972 4.340 -0.004 0.000 0.281 51 L C -0.246 176.578 176.870 -0.076 0.000 1.005 51 L CA 0.037 54.803 54.840 -0.122 0.000 0.828 51 L CB 1.573 43.433 42.059 -0.332 0.000 1.227 51 L HN 0.823 nan 8.230 nan 0.000 0.415 52 E N 5.121 125.291 120.200 -0.049 0.000 2.133 52 E HA 0.173 4.520 4.350 -0.004 0.000 0.274 52 E C -1.777 174.864 176.600 0.069 0.000 0.930 52 E CA -0.708 55.701 56.400 0.016 0.000 0.770 52 E CB 0.834 30.542 29.700 0.013 0.000 1.104 52 E HN 0.666 nan 8.360 nan 0.000 0.403 53 W N 7.087 128.346 121.300 -0.067 0.000 2.322 53 W HA 0.350 5.008 4.660 -0.004 0.000 0.321 53 W C -0.744 175.797 176.519 0.035 0.000 0.991 53 W CA -1.046 56.291 57.345 -0.014 0.000 1.448 53 W CB 0.602 30.063 29.460 0.001 0.000 1.239 53 W HN 0.616 nan 8.180 nan 0.000 0.399 54 R N 4.329 125.044 120.500 0.357 0.000 2.490 54 R HA 0.089 4.427 4.340 -0.004 0.000 0.280 54 R C 0.564 177.050 176.300 0.311 0.000 1.077 54 R CA -0.260 55.991 56.100 0.250 0.000 1.065 54 R CB 0.634 31.013 30.300 0.131 0.000 1.003 54 R HN 0.295 nan 8.270 nan 0.000 0.470 55 Q N 1.864 121.786 119.800 0.203 0.000 2.439 55 Q HA -0.263 4.075 4.340 -0.004 0.000 0.325 55 Q C 0.367 176.476 176.000 0.181 0.000 1.372 55 Q CA 0.573 56.469 55.803 0.155 0.000 0.909 55 Q CB -1.602 27.201 28.738 0.108 0.000 1.167 55 Q HN 0.718 nan 8.270 nan 0.000 0.418 56 F N 1.247 121.191 119.950 -0.009 0.000 2.154 56 F HA -0.249 4.275 4.527 -0.004 0.000 0.301 56 F C 1.697 177.416 175.800 -0.136 0.000 1.087 56 F CA 2.379 60.221 58.000 -0.264 0.000 1.274 56 F CB 0.311 38.974 39.000 -0.562 0.000 1.009 56 F HN 0.226 nan 8.300 nan 0.000 0.485 57 E N 0.457 120.600 120.200 -0.095 0.000 2.049 57 E HA -0.280 4.067 4.350 -0.004 0.000 0.198 57 E C 2.152 178.650 176.600 -0.170 0.000 1.007 57 E CA 2.126 58.442 56.400 -0.140 0.000 0.809 57 E CB -0.679 29.010 29.700 -0.019 0.000 0.749 57 E HN 0.590 nan 8.360 nan 0.000 0.450 58 Q N 0.005 119.757 119.800 -0.081 0.000 2.224 58 Q HA -0.077 4.261 4.340 -0.004 0.000 0.203 58 Q C 2.266 178.224 176.000 -0.069 0.000 0.970 58 Q CA 1.160 56.932 55.803 -0.052 0.000 0.865 58 Q CB -0.133 28.605 28.738 -0.001 0.000 0.922 58 Q HN 0.166 nan 8.270 nan 0.000 0.445 59 S N 1.588 117.232 115.700 -0.093 0.000 2.356 59 S HA -0.185 4.282 4.470 -0.004 0.000 0.223 59 S C 1.915 176.417 174.600 -0.162 0.000 1.032 59 S CA 1.619 59.797 58.200 -0.037 0.000 1.005 59 S CB -0.062 63.250 63.200 0.188 0.000 0.867 59 S HN 0.453 nan 8.310 nan 0.000 0.449 60 K N 0.057 120.204 120.400 -0.422 0.000 2.211 60 K HA -0.150 4.168 4.320 -0.004 0.000 0.204 60 K C 2.066 178.575 176.600 -0.151 0.000 1.047 60 K CA 1.367 57.452 56.287 -0.336 0.000 0.935 60 K CB -0.316 31.914 32.500 -0.450 0.000 0.728 60 K HN 0.242 nan 8.250 nan 0.000 0.452 61 Q N 1.253 120.978 119.800 -0.125 0.000 1.917 61 Q HA -0.001 4.337 4.340 -0.004 0.000 0.205 61 Q C 1.984 177.962 176.000 -0.035 0.000 0.988 61 Q CA 1.327 57.091 55.803 -0.065 0.000 0.851 61 Q CB -0.347 28.360 28.738 -0.051 0.000 0.916 61 Q HN 0.215 nan 8.270 nan 0.000 0.424 62 L N 0.855 122.064 121.223 -0.023 0.000 2.642 62 L HA -0.072 4.266 4.340 -0.004 0.000 0.236 62 L C 1.373 178.247 176.870 0.007 0.000 1.169 62 L CA 1.893 56.731 54.840 -0.003 0.000 0.851 62 L CB -1.689 40.373 42.059 0.006 0.000 0.968 62 L HN 0.509 nan 8.230 nan 0.000 0.453 63 T N -5.712 108.842 114.554 0.000 0.000 3.091 63 T HA 0.180 4.528 4.350 -0.004 0.000 0.277 63 T C 0.929 175.637 174.700 0.013 0.000 0.996 63 T CA 0.341 62.453 62.100 0.021 0.000 0.897 63 T CB 1.133 70.028 68.868 0.045 0.000 1.109 63 T HN 0.351 nan 8.240 nan 0.000 0.534 64 E N 2.597 122.793 120.200 -0.006 0.000 3.859 64 E HA -0.377 3.971 4.350 -0.004 0.000 0.218 64 E C 0.119 176.710 176.600 -0.014 0.000 1.195 64 E CA 2.152 58.549 56.400 -0.005 0.000 2.145 64 E CB -1.673 28.034 29.700 0.011 0.000 1.807 64 E HN 0.605 nan 8.360 nan 0.000 0.338 65 N N 0.585 119.289 118.700 0.007 0.000 2.081 65 N HA 0.131 4.869 4.740 -0.004 0.000 0.230 65 N C 1.344 176.884 175.510 0.051 0.000 1.351 65 N CA 0.880 53.938 53.050 0.014 0.000 0.840 65 N CB 0.355 38.856 38.487 0.023 0.000 1.189 65 N HN 0.322 nan 8.380 nan 0.000 0.503 66 G N 1.121 109.958 108.800 0.063 0.000 2.422 66 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.218 66 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.218 66 G C 1.576 176.574 174.900 0.163 0.000 1.146 66 G CA 1.310 46.476 45.100 0.110 0.000 0.769 66 G HN 0.472 nan 8.290 nan 0.000 0.547 67 A N 0.968 123.873 122.820 0.141 0.000 1.883 67 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 67 A C 2.186 179.962 177.584 0.320 0.000 1.186 67 A CA 2.319 54.508 52.037 0.252 0.000 0.624 67 A CB -0.510 18.450 19.000 -0.066 0.000 0.822 67 A HN 0.385 nan 8.150 nan 0.000 0.444 68 E N 0.340 120.693 120.200 0.255 0.000 2.118 68 E HA -0.116 4.232 4.350 -0.004 0.000 0.195 68 E C 2.152 178.873 176.600 0.202 0.000 0.992 68 E CA 1.639 58.224 56.400 0.308 0.000 0.804 68 E CB -0.361 29.469 29.700 0.216 0.000 0.741 68 E HN 0.508 nan 8.360 nan 0.000 0.458 69 S N -0.934 114.877 115.700 0.185 0.000 2.402 69 S HA -0.088 4.379 4.470 -0.004 0.000 0.229 69 S C 1.925 176.660 174.600 0.227 0.000 1.021 69 S CA 0.986 59.286 58.200 0.166 0.000 0.974 69 S CB -0.090 63.193 63.200 0.138 0.000 0.800 69 S HN 0.150 nan 8.310 nan 0.000 0.484 70 V N 1.568 121.673 119.914 0.317 0.000 2.379 70 V HA -0.053 4.064 4.120 -0.004 0.000 0.245 70 V C 2.168 178.603 176.094 0.568 0.000 1.044 70 V CA 1.183 63.734 62.300 0.419 0.000 1.036 70 V CB -0.527 31.586 31.823 0.483 0.000 0.664 70 V HN 0.381 nan 8.190 nan 0.000 0.453 71 L N 0.141 121.667 121.223 0.505 0.000 2.083 71 L HA -0.193 4.144 4.340 -0.004 0.000 0.209 71 L C 2.412 179.455 176.870 0.289 0.000 1.083 71 L CA 1.905 56.968 54.840 0.373 0.000 0.752 71 L CB -0.728 41.242 42.059 -0.148 0.000 0.899 71 L HN 0.337 nan 8.230 nan 0.000 0.433 72 Q N -1.134 118.785 119.800 0.198 0.000 2.135 72 Q HA -0.189 4.149 4.340 -0.004 0.000 0.204 72 Q C 2.173 178.286 176.000 0.189 0.000 0.981 72 Q CA 1.911 57.801 55.803 0.145 0.000 0.856 72 Q CB -0.273 28.523 28.738 0.097 0.000 0.902 72 Q HN 0.495 nan 8.270 nan 0.000 0.425 73 V N 0.169 120.216 119.914 0.221 0.000 2.343 73 V HA -0.241 3.877 4.120 -0.004 0.000 0.247 73 V C 1.826 178.059 176.094 0.232 0.000 1.051 73 V CA 1.686 64.118 62.300 0.221 0.000 1.036 73 V CB -0.592 31.331 31.823 0.166 0.000 0.654 73 V HN 0.256 nan 8.190 nan 0.000 0.451 74 F N 0.288 120.383 119.950 0.242 0.000 2.134 74 F HA -0.110 4.414 4.527 -0.004 0.000 0.299 74 F C 2.649 178.549 175.800 0.167 0.000 1.097 74 F CA 1.554 59.675 58.000 0.202 0.000 1.264 74 F CB -0.413 38.701 39.000 0.190 0.000 1.001 74 F HN -0.035 nan 8.300 nan 0.000 0.479 75 R N 0.274 120.969 120.500 0.326 0.000 2.092 75 R HA -0.136 4.202 4.340 -0.004 0.000 0.231 75 R C 1.998 178.412 176.300 0.189 0.000 1.119 75 R CA 1.524 57.743 56.100 0.199 0.000 0.970 75 R CB -0.559 29.815 30.300 0.123 0.000 0.864 75 R HN 0.422 nan 8.270 nan 0.000 0.440 76 E N 0.495 120.834 120.200 0.232 0.000 2.106 76 E HA -0.105 4.243 4.350 -0.004 0.000 0.192 76 E C 2.012 178.874 176.600 0.437 0.000 0.984 76 E CA 0.954 57.516 56.400 0.270 0.000 0.806 76 E CB -0.058 29.760 29.700 0.195 0.000 0.750 76 E HN 0.300 nan 8.360 nan 0.000 0.458 77 A N 1.909 125.000 122.820 0.453 0.000 1.902 77 A HA -0.231 4.087 4.320 -0.004 0.000 0.217 77 A C 2.087 179.719 177.584 0.080 0.000 1.181 77 A CA 1.613 53.752 52.037 0.170 0.000 0.623 77 A CB -0.359 18.640 19.000 -0.002 0.000 0.818 77 A HN 0.070 nan 8.150 nan 0.000 0.443 78 K N -0.294 120.177 120.400 0.117 0.000 2.057 78 K HA -0.038 4.279 4.320 -0.004 0.000 0.206 78 K C 2.087 178.715 176.600 0.047 0.000 1.050 78 K CA 1.123 57.443 56.287 0.054 0.000 0.935 78 K CB -0.320 32.232 32.500 0.086 0.000 0.715 78 K HN 0.345 nan 8.250 nan 0.000 0.439 79 A N 1.194 124.069 122.820 0.092 0.000 1.972 79 A HA -0.145 4.172 4.320 -0.004 0.000 0.219 79 A C 1.407 179.036 177.584 0.075 0.000 1.169 79 A CA 1.466 53.549 52.037 0.077 0.000 0.635 79 A CB -0.272 18.783 19.000 0.091 0.000 0.810 79 A HN 0.457 nan 8.150 nan 0.000 0.446 80 E N -1.709 118.555 120.200 0.105 0.000 2.437 80 E HA 0.298 4.645 4.350 -0.004 0.000 0.189 80 E C 1.010 177.620 176.600 0.016 0.000 1.054 80 E CA 0.260 56.715 56.400 0.093 0.000 0.874 80 E CB -0.009 29.809 29.700 0.197 0.000 1.011 80 E HN 0.716 nan 8.360 nan 0.000 0.474 81 G N 0.940 109.725 108.800 -0.025 0.000 2.231 81 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.206 81 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.206 81 G C 0.443 175.235 174.900 -0.179 0.000 0.996 81 G CA -0.239 44.815 45.100 -0.077 0.000 0.645 81 G HN 0.402 nan 8.290 nan 0.000 0.498 82 A N 0.801 123.478 122.820 -0.238 0.000 2.492 82 A HA 0.468 4.785 4.320 -0.004 0.000 0.254 82 A C 0.428 177.694 177.584 -0.530 0.000 1.091 82 A CA 0.760 52.475 52.037 -0.536 0.000 0.768 82 A CB 0.281 19.031 19.000 -0.417 0.000 1.028 82 A HN 0.401 nan 8.150 nan 0.000 0.498 83 D N 2.924 122.864 120.400 -0.768 0.000 2.498 83 D HA 0.263 4.901 4.640 -0.004 0.000 0.229 83 D C -0.460 175.741 176.300 -0.165 0.000 1.188 83 D CA 0.355 54.147 54.000 -0.347 0.000 1.028 83 D CB -0.617 40.063 40.800 -0.200 0.000 1.087 83 D HN 0.382 nan 8.370 nan 0.000 0.510 84 I N 1.771 122.305 120.570 -0.060 0.000 2.436 84 I HA 0.209 4.376 4.170 -0.004 0.000 0.289 84 I C 0.180 176.344 176.117 0.078 0.000 1.010 84 I CA -0.643 60.724 61.300 0.111 0.000 1.098 84 I CB 2.260 40.379 38.000 0.198 0.000 1.266 84 I HN -0.064 nan 8.210 nan 0.000 0.434 85 T N 6.943 121.544 114.554 0.078 0.000 2.779 85 T HA 0.608 4.955 4.350 -0.004 0.000 0.280 85 T C -0.208 174.509 174.700 0.029 0.000 0.987 85 T CA -0.304 61.822 62.100 0.043 0.000 0.966 85 T CB 0.948 69.835 68.868 0.032 0.000 0.933 85 T HN 0.260 nan 8.240 nan 0.000 0.442 86 I N 4.083 124.662 120.570 0.015 0.000 2.378 86 I HA 0.471 4.638 4.170 -0.004 0.000 0.291 86 I C -0.407 175.701 176.117 -0.014 0.000 0.992 86 I CA -0.770 60.523 61.300 -0.011 0.000 1.154 86 I CB 1.519 39.512 38.000 -0.012 0.000 1.315 86 I HN 0.454 nan 8.210 nan 0.000 0.448 87 I N 7.249 127.815 120.570 -0.007 0.000 2.354 87 I HA 0.315 4.483 4.170 -0.004 0.000 0.286 87 I C -0.490 175.637 176.117 0.017 0.000 1.007 87 I CA -0.481 60.820 61.300 0.002 0.000 1.167 87 I CB 1.209 39.215 38.000 0.011 0.000 1.320 87 I HN 0.334 nan 8.210 nan 0.000 0.458 88 L N 6.999 128.214 121.223 -0.014 0.000 2.270 88 L HA 0.390 4.728 4.340 -0.004 0.000 0.286 88 L C 0.412 177.290 176.870 0.013 0.000 1.059 88 L CA -0.111 54.716 54.840 -0.022 0.000 0.839 88 L CB 0.501 42.489 42.059 -0.119 0.000 1.221 88 L HN 0.671 nan 8.230 nan 0.000 0.431 89 S N 0.000 115.735 115.700 0.058 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.232 58.200 0.054 0.000 1.107 89 S CB 0.000 63.229 63.200 0.049 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517