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 2eim_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 S N -1.453 114.247 115.700 -0.001 0.000 2.638 2 S HA 0.908 5.378 4.470 0.000 0.000 0.274 2 S C -0.080 174.519 174.600 -0.001 0.000 1.157 2 S CA 0.092 58.292 58.200 -0.001 0.000 0.826 2 S CB 1.423 64.622 63.200 -0.001 0.000 1.139 2 S HN 2.123 nan 8.310 nan 0.000 0.474 3 G N -0.900 107.899 108.800 -0.001 0.000 2.325 3 G HA2 0.656 4.616 3.960 0.000 0.000 0.295 3 G HA3 0.656 4.616 3.960 0.000 0.000 0.295 3 G C -0.371 174.528 174.900 -0.001 0.000 1.274 3 G CA -0.038 45.061 45.100 -0.001 0.000 0.857 3 G HN 1.361 nan 8.290 nan 0.000 0.499 4 G N -2.746 106.054 108.800 -0.001 0.000 3.252 4 G HA2 0.692 4.652 3.960 0.000 0.000 0.181 4 G HA3 0.692 4.652 3.960 0.000 0.000 0.181 4 G C 0.863 175.762 174.900 -0.001 0.000 1.187 4 G CA 0.678 45.778 45.100 -0.001 0.000 0.886 4 G HN 2.371 nan 8.290 nan 0.000 0.615 5 G N -2.419 106.380 108.800 -0.001 0.000 2.184 5 G HA2 -0.074 3.886 3.960 0.000 0.000 0.206 5 G HA3 -0.074 3.886 3.960 0.000 0.000 0.206 5 G C -0.048 174.851 174.900 -0.002 0.000 0.995 5 G CA 0.276 45.375 45.100 -0.002 0.000 0.651 5 G HN 1.328 nan 8.290 nan 0.000 0.511 6 V N 3.620 123.533 119.914 -0.002 0.000 2.370 6 V HA 0.522 4.642 4.120 0.000 0.000 0.283 6 V C -0.965 175.127 176.094 -0.003 0.000 1.023 6 V CA -1.470 60.829 62.300 -0.003 0.000 0.857 6 V CB 1.321 33.142 31.823 -0.003 0.000 0.985 6 V HN 0.315 nan 8.190 nan 0.000 0.443 7 P HA 0.154 nan 4.420 nan 0.000 0.268 7 P C -0.074 177.223 177.300 -0.004 0.000 1.208 7 P CA 0.091 63.188 63.100 -0.003 0.000 0.777 7 P CB 0.506 32.203 31.700 -0.004 0.000 0.875 8 T N -2.328 112.224 114.554 -0.004 0.000 2.948 8 T HA 0.222 4.572 4.350 0.000 0.000 0.285 8 T C 0.869 175.567 174.700 -0.005 0.000 1.019 8 T CA -0.628 61.469 62.100 -0.004 0.000 1.013 8 T CB 1.174 70.040 68.868 -0.003 0.000 1.117 8 T HN 0.189 nan 8.240 nan 0.000 0.533 9 D N 0.189 120.586 120.400 -0.005 0.000 2.097 9 D HA -0.110 4.530 4.640 0.000 0.000 0.195 9 D C 1.867 178.164 176.300 -0.006 0.000 0.989 9 D CA 1.540 55.536 54.000 -0.006 0.000 0.827 9 D CB -0.265 40.532 40.800 -0.006 0.000 0.966 9 D HN 0.833 nan 8.370 nan 0.000 0.456 10 E N 1.359 121.557 120.200 -0.004 0.000 2.114 10 E HA -0.228 4.122 4.350 0.000 0.000 0.199 10 E C 1.687 178.285 176.600 -0.003 0.000 1.008 10 E CA 1.648 58.046 56.400 -0.003 0.000 0.810 10 E CB -0.117 29.582 29.700 -0.002 0.000 0.739 10 E HN 0.407 nan 8.360 nan 0.000 0.456 11 E N -0.732 119.466 120.200 -0.004 0.000 2.170 11 E HA -0.082 4.268 4.350 0.000 0.000 0.191 11 E C 2.001 178.598 176.600 -0.004 0.000 0.981 11 E CA 0.908 57.306 56.400 -0.003 0.000 0.830 11 E CB 0.008 29.706 29.700 -0.003 0.000 0.775 11 E HN 0.301 nan 8.360 nan 0.000 0.470 12 Q N 0.111 119.907 119.800 -0.006 0.000 2.353 12 Q HA 0.236 4.576 4.340 0.000 0.000 0.240 12 Q C 0.054 176.048 176.000 -0.009 0.000 0.868 12 Q CA -0.095 55.704 55.803 -0.007 0.000 0.944 12 Q CB 0.741 29.475 28.738 -0.007 0.000 1.104 12 Q HN 0.121 nan 8.270 nan 0.000 0.531 13 A N 0.698 123.512 122.820 -0.010 0.000 2.565 13 A HA 0.237 4.557 4.320 0.000 0.000 0.237 13 A C 0.186 177.761 177.584 -0.015 0.000 1.053 13 A CA 0.821 52.849 52.037 -0.014 0.000 0.755 13 A CB 0.415 19.407 19.000 -0.014 0.000 0.980 13 A HN 0.247 nan 8.150 nan 0.000 0.506 14 T N 0.702 115.244 114.554 -0.019 0.000 2.742 14 T HA 0.666 5.016 4.350 0.000 0.000 0.282 14 T C 0.933 175.615 174.700 -0.029 0.000 1.025 14 T CA 1.083 63.171 62.100 -0.019 0.000 1.020 14 T CB 0.618 69.476 68.868 -0.016 0.000 1.317 14 T HN 2.513 nan 8.240 nan 0.000 0.538 15 G N 1.073 109.857 108.800 -0.028 0.000 2.602 15 G HA2 -0.269 3.691 3.960 0.000 0.000 0.317 15 G HA3 -0.269 3.691 3.960 0.000 0.000 0.317 15 G C 0.905 175.767 174.900 -0.063 0.000 1.327 15 G CA 0.683 45.759 45.100 -0.040 0.000 0.971 15 G HN 1.050 nan 8.290 nan 0.000 0.540 16 L N 0.995 122.155 121.223 -0.105 0.000 2.131 16 L HA 0.065 4.405 4.340 0.000 0.000 0.210 16 L C 2.608 179.381 176.870 -0.162 0.000 1.092 16 L CA 2.962 57.687 54.840 -0.192 0.000 0.759 16 L CB -0.786 41.105 42.059 -0.280 0.000 0.903 16 L HN 0.816 nan 8.230 nan 0.000 0.435 17 E N -0.575 119.562 120.200 -0.104 0.000 2.051 17 E HA -0.297 4.053 4.350 0.000 0.000 0.192 17 E C 2.407 178.977 176.600 -0.050 0.000 0.991 17 E CA 1.220 57.577 56.400 -0.073 0.000 0.799 17 E CB -0.131 29.539 29.700 -0.050 0.000 0.748 17 E HN 0.491 nan 8.360 nan 0.000 0.449 18 R N 0.433 120.909 120.500 -0.040 0.000 2.073 18 R HA -0.155 4.185 4.340 0.000 0.000 0.234 18 R C 2.277 178.572 176.300 -0.009 0.000 1.134 18 R CA 1.763 57.850 56.100 -0.020 0.000 0.952 18 R CB -0.054 30.236 30.300 -0.016 0.000 0.850 18 R HN 0.239 nan 8.270 nan 0.000 0.433 19 E N -0.258 119.935 120.200 -0.011 0.000 2.033 19 E HA -0.226 4.124 4.350 0.000 0.000 0.199 19 E C 1.986 178.626 176.600 0.067 0.000 1.011 19 E CA 1.950 58.373 56.400 0.038 0.000 0.815 19 E CB -0.181 29.556 29.700 0.061 0.000 0.755 19 E HN 0.171 nan 8.360 nan 0.000 0.451 20 V N 1.629 121.560 119.914 0.028 0.000 2.380 20 V HA -0.301 3.819 4.120 0.000 0.000 0.251 20 V C 2.390 178.509 176.094 0.042 0.000 1.063 20 V CA 1.936 64.274 62.300 0.062 0.000 1.055 20 V CB -0.453 31.365 31.823 -0.009 0.000 0.657 20 V HN 0.366 nan 8.190 nan 0.000 0.455 21 M N -0.882 118.727 119.600 0.015 0.000 2.175 21 M HA -0.125 4.356 4.480 0.000 0.000 0.264 21 M C 2.044 178.353 176.300 0.015 0.000 1.063 21 M CA 1.899 57.205 55.300 0.011 0.000 1.119 21 M CB -0.056 32.544 32.600 -0.000 0.000 1.377 21 M HN 0.281 nan 8.290 nan 0.000 0.415 22 L N -0.164 121.069 121.223 0.017 0.000 2.072 22 L HA -0.065 4.275 4.340 0.000 0.000 0.205 22 L C 2.790 179.670 176.870 0.017 0.000 1.079 22 L CA 0.951 55.799 54.840 0.012 0.000 0.752 22 L CB -1.044 41.019 42.059 0.006 0.000 0.906 22 L HN 0.347 nan 8.230 nan 0.000 0.436 23 A N 0.435 123.274 122.820 0.032 0.000 1.908 23 A HA -0.193 4.127 4.320 0.000 0.000 0.218 23 A C 2.507 180.108 177.584 0.028 0.000 1.181 23 A CA 1.806 53.862 52.037 0.032 0.000 0.627 23 A CB -0.695 18.343 19.000 0.063 0.000 0.818 23 A HN 0.397 nan 8.150 nan 0.000 0.445 24 A N -0.786 122.054 122.820 0.034 0.000 2.070 24 A HA -0.130 4.190 4.320 0.000 0.000 0.220 24 A C 2.200 179.794 177.584 0.017 0.000 1.159 24 A CA 1.593 53.646 52.037 0.027 0.000 0.656 24 A CB -0.434 18.582 19.000 0.026 0.000 0.800 24 A HN 0.555 nan 8.150 nan 0.000 0.453 25 R N -0.139 120.369 120.500 0.014 0.000 2.093 25 R HA -0.005 4.335 4.340 0.000 0.000 0.224 25 R C 1.416 177.721 176.300 0.009 0.000 1.101 25 R CA 1.298 57.404 56.100 0.010 0.000 0.979 25 R CB -0.114 30.190 30.300 0.007 0.000 0.877 25 R HN 0.435 nan 8.270 nan 0.000 0.441 26 K N -0.804 119.602 120.400 0.009 0.000 2.487 26 K HA 0.096 4.416 4.320 0.000 0.000 0.192 26 K C 0.637 177.243 176.600 0.011 0.000 1.027 26 K CA 0.577 56.869 56.287 0.008 0.000 1.054 26 K CB 0.598 33.101 32.500 0.005 0.000 0.824 26 K HN 0.436 nan 8.250 nan 0.000 0.510 27 G N 1.733 110.540 108.800 0.013 0.000 2.148 27 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 27 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 27 G C -0.180 174.728 174.900 0.015 0.000 0.981 27 G CA 0.188 45.296 45.100 0.013 0.000 0.670 27 G HN 0.375 nan 8.290 nan 0.000 0.528 28 Q N -0.731 119.078 119.800 0.015 0.000 2.169 28 Q HA 0.635 4.975 4.340 0.000 0.000 0.234 28 Q C -0.574 175.437 176.000 0.018 0.000 0.980 28 Q CA -0.535 55.276 55.803 0.013 0.000 0.941 28 Q CB 1.213 29.956 28.738 0.008 0.000 1.199 28 Q HN 0.132 nan 8.270 nan 0.000 0.496 29 D N -0.116 120.289 120.400 0.008 0.000 2.846 29 D HA 0.185 4.825 4.640 0.000 0.000 0.279 29 D C -1.941 174.341 176.300 -0.030 0.000 1.222 29 D CA -1.322 52.687 54.000 0.015 0.000 0.769 29 D CB 0.725 41.536 40.800 0.019 0.000 1.299 29 D HN 0.256 nan 8.370 nan 0.000 0.537 30 P HA -0.094 nan 4.420 nan 0.000 0.223 30 P C 0.303 177.297 177.300 -0.511 0.000 1.151 30 P CA 0.667 63.581 63.100 -0.310 0.000 0.787 30 P CB 0.088 31.542 31.700 -0.411 0.000 0.788 31 Y N 0.254 120.557 120.300 0.005 0.000 2.756 31 Y HA 0.246 4.796 4.550 0.000 0.000 0.300 31 Y C 0.598 176.498 175.900 -0.000 0.000 1.113 31 Y CA -0.694 57.407 58.100 0.002 0.000 1.291 31 Y CB -0.770 37.690 38.460 -0.000 0.000 1.175 31 Y HN -0.104 nan 8.280 nan 0.000 0.534 32 N N 1.153 119.889 118.700 0.061 0.000 2.699 32 N HA -0.259 4.481 4.740 0.000 0.000 0.256 32 N C 0.721 176.263 175.510 0.053 0.000 0.993 32 N CA 0.891 53.966 53.050 0.043 0.000 0.759 32 N CB -0.946 37.557 38.487 0.026 0.000 0.906 32 N HN 0.572 nan 8.380 nan 0.000 0.541 33 I N -0.600 120.006 120.570 0.061 0.000 2.852 33 I HA 0.001 4.171 4.170 0.000 0.000 0.264 33 I C 1.161 177.297 176.117 0.032 0.000 1.179 33 I CA 0.738 62.067 61.300 0.048 0.000 1.480 33 I CB 0.174 38.206 38.000 0.053 0.000 1.111 33 I HN 0.156 nan 8.210 nan 0.000 0.441 34 L N 0.807 122.047 121.223 0.028 0.000 2.344 34 L HA 0.526 4.866 4.340 0.000 0.000 0.272 34 L C 0.189 177.069 176.870 0.017 0.000 1.035 34 L CA -0.707 54.146 54.840 0.021 0.000 0.807 34 L CB 1.524 43.594 42.059 0.020 0.000 1.237 34 L HN -0.017 nan 8.230 nan 0.000 0.442 35 A N 3.388 126.217 122.820 0.014 0.000 2.362 35 A HA 0.547 4.867 4.320 0.000 0.000 0.276 35 A C -2.046 175.547 177.584 0.014 0.000 1.153 35 A CA -1.099 50.945 52.037 0.012 0.000 0.813 35 A CB -0.408 18.598 19.000 0.010 0.000 1.081 35 A HN 0.493 nan 8.150 nan 0.000 0.507 36 P HA 0.212 nan 4.420 nan 0.000 0.271 36 P C -0.591 176.724 177.300 0.026 0.000 1.220 36 P CA -0.194 62.919 63.100 0.022 0.000 0.768 36 P CB 0.691 32.407 31.700 0.027 0.000 0.848 37 K N 1.827 122.241 120.400 0.024 0.000 2.218 37 K HA 0.495 4.815 4.320 0.000 0.000 0.276 37 K C 0.077 176.695 176.600 0.030 0.000 1.022 37 K CA -0.252 56.048 56.287 0.022 0.000 0.946 37 K CB 0.562 33.072 32.500 0.017 0.000 1.000 37 K HN 0.583 nan 8.250 nan 0.000 0.468 38 A N 2.311 125.148 122.820 0.029 0.000 2.302 38 A HA 0.369 4.689 4.320 0.000 0.000 0.285 38 A C 0.392 177.982 177.584 0.011 0.000 1.105 38 A CA -0.291 51.765 52.037 0.031 0.000 0.816 38 A CB 0.231 19.250 19.000 0.031 0.000 1.067 38 A HN 0.901 nan 8.150 nan 0.000 0.489 39 T N -1.175 113.379 114.554 -0.000 0.000 2.994 39 T HA 0.283 4.633 4.350 0.000 0.000 0.322 39 T C 1.324 176.011 174.700 -0.021 0.000 1.199 39 T CA 0.453 62.547 62.100 -0.010 0.000 0.945 39 T CB -0.222 68.638 68.868 -0.012 0.000 1.754 39 T HN 1.071 nan 8.240 nan 0.000 0.571 40 S N -1.195 114.491 115.700 -0.024 0.000 2.562 40 S HA 0.311 4.781 4.470 0.000 0.000 0.221 40 S C 1.970 176.551 174.600 -0.031 0.000 0.975 40 S CA 0.301 58.488 58.200 -0.023 0.000 0.918 40 S CB -0.961 62.228 63.200 -0.018 0.000 0.772 40 S HN 1.887 nan 8.310 nan 0.000 0.531 41 G N 2.070 110.838 108.800 -0.052 0.000 2.180 41 G HA2 -0.347 3.613 3.960 0.000 0.000 0.263 41 G HA3 -0.347 3.613 3.960 0.000 0.000 0.263 41 G C 0.363 175.296 174.900 0.054 0.000 0.989 41 G CA 0.794 45.850 45.100 -0.072 0.000 0.692 41 G HN 1.048 nan 8.290 nan 0.000 0.526 42 T N -2.759 111.802 114.554 0.012 0.000 2.698 42 T HA 0.419 4.769 4.350 0.000 0.000 0.295 42 T C 1.414 175.943 174.700 -0.285 0.000 1.007 42 T CA 0.653 62.743 62.100 -0.017 0.000 0.980 42 T CB 1.160 69.999 68.868 -0.048 0.000 1.036 42 T HN 0.230 nan 8.240 nan 0.000 0.526 43 K N -0.113 119.989 120.400 -0.497 0.000 2.155 43 K HA -0.087 4.233 4.320 0.000 0.000 0.203 43 K C 1.958 178.377 176.600 -0.301 0.000 1.052 43 K CA 1.172 57.046 56.287 -0.688 0.000 0.948 43 K CB -0.068 32.155 32.500 -0.460 0.000 0.728 43 K HN 0.640 nan 8.250 nan 0.000 0.448 44 E N 0.388 120.479 120.200 -0.182 0.000 2.122 44 E HA -0.080 4.270 4.350 0.000 0.000 0.190 44 E C 0.049 176.602 176.600 -0.078 0.000 0.977 44 E CA 0.835 57.174 56.400 -0.102 0.000 0.820 44 E CB 0.226 29.883 29.700 -0.071 0.000 0.770 44 E HN 0.142 nan 8.360 nan 0.000 0.462 45 D N 0.567 120.920 120.400 -0.079 0.000 2.517 45 D HA 0.127 4.767 4.640 0.000 0.000 0.301 45 D C -2.606 173.663 176.300 -0.051 0.000 1.202 45 D CA -2.645 51.325 54.000 -0.050 0.000 0.910 45 D CB 0.555 41.334 40.800 -0.036 0.000 1.021 45 D HN -0.098 nan 8.370 nan 0.000 0.499 46 P HA 0.147 nan 4.420 nan 0.000 0.277 46 P C -0.327 176.964 177.300 -0.016 0.000 1.271 46 P CA -0.553 62.530 63.100 -0.028 0.000 0.795 46 P CB 0.993 32.697 31.700 0.007 0.000 1.101 47 N N 0.744 119.420 118.700 -0.039 0.000 2.422 47 N HA 0.158 4.898 4.740 0.000 0.000 0.264 47 N C -0.501 175.090 175.510 0.135 0.000 1.063 47 N CA -0.370 52.702 53.050 0.036 0.000 0.959 47 N CB 0.261 38.762 38.487 0.023 0.000 1.087 47 N HN 0.269 nan 8.380 nan 0.000 0.483 48 L N 3.410 124.695 121.223 0.102 0.000 2.325 48 L HA 0.218 4.558 4.340 0.000 0.000 0.284 48 L C 0.067 177.001 176.870 0.106 0.000 1.089 48 L CA -0.293 54.605 54.840 0.097 0.000 0.836 48 L CB 0.507 42.603 42.059 0.061 0.000 1.184 48 L HN 0.193 nan 8.230 nan 0.000 0.444 49 V N 7.040 127.025 119.914 0.118 0.000 2.304 49 V HA 0.305 4.425 4.120 0.000 0.000 0.269 49 V C -1.912 174.212 176.094 0.051 0.000 1.036 49 V CA -1.683 60.667 62.300 0.084 0.000 0.840 49 V CB 1.213 33.087 31.823 0.085 0.000 1.036 49 V HN 0.604 nan 8.190 nan 0.000 0.466 50 P HA 0.211 nan 4.420 nan 0.000 0.269 50 P C -0.163 177.137 177.300 0.000 0.000 1.217 50 P CA 0.433 63.541 63.100 0.015 0.000 0.783 50 P CB 0.631 32.331 31.700 0.001 0.000 0.898 51 S N 0.400 116.091 115.700 -0.015 0.000 2.597 51 S HA 0.426 4.896 4.470 0.000 0.000 0.274 51 S C -0.393 174.150 174.600 -0.096 0.000 1.132 51 S CA -0.646 57.530 58.200 -0.039 0.000 0.835 51 S CB 0.237 63.425 63.200 -0.020 0.000 1.092 51 S HN 0.398 nan 8.310 nan 0.000 0.457 52 I N 0.732 121.223 120.570 -0.133 0.000 3.936 52 I HA 0.459 4.629 4.170 0.000 0.000 0.330 52 I C 0.111 176.018 176.117 -0.349 0.000 1.509 52 I CA -0.316 60.847 61.300 -0.228 0.000 1.126 52 I CB 0.147 38.076 38.000 -0.120 0.000 1.115 52 I HN 0.536 nan 8.210 nan 0.000 0.424 53 T N -3.155 111.234 114.554 -0.274 0.000 2.654 53 T HA 0.375 4.725 4.350 0.000 0.000 0.289 53 T C 0.161 174.777 174.700 -0.140 0.000 1.062 53 T CA -0.727 61.243 62.100 -0.217 0.000 1.041 53 T CB 1.014 69.825 68.868 -0.095 0.000 1.417 53 T HN -0.034 nan 8.240 nan 0.000 0.510 54 N N 1.554 120.222 118.700 -0.054 0.000 2.322 54 N HA 0.198 4.938 4.740 0.000 0.000 0.216 54 N C -0.402 175.116 175.510 0.014 0.000 1.144 54 N CA -0.052 53.007 53.050 0.015 0.000 0.830 54 N CB -0.187 38.336 38.487 0.060 0.000 1.034 54 N HN 0.696 nan 8.380 nan 0.000 0.484 55 K N -1.277 119.110 120.400 -0.022 0.000 2.610 55 K HA 0.396 4.716 4.320 0.000 0.000 0.267 55 K C -1.418 175.286 176.600 0.173 0.000 0.943 55 K CA -0.928 55.344 56.287 -0.025 0.000 0.862 55 K CB 2.109 34.407 32.500 -0.336 0.000 1.376 55 K HN -0.126 nan 8.250 nan 0.000 0.412 56 R N 2.982 123.636 120.500 0.258 0.000 2.698 56 R HA 0.470 4.810 4.340 0.000 0.000 0.275 56 R C -1.175 175.118 176.300 -0.012 0.000 1.001 56 R CA -0.793 55.425 56.100 0.196 0.000 0.896 56 R CB 1.643 31.966 30.300 0.038 0.000 1.218 56 R HN 0.762 nan 8.270 nan 0.000 0.462 57 I N 3.586 123.914 120.570 -0.404 0.000 2.441 57 I HA 0.174 4.344 4.170 0.000 0.000 0.287 57 I C -0.268 175.576 176.117 -0.455 0.000 1.049 57 I CA -0.385 60.491 61.300 -0.706 0.000 1.381 57 I CB 1.544 39.002 38.000 -0.903 0.000 1.409 57 I HN 0.264 nan 8.210 nan 0.000 0.523 58 V N 5.331 124.853 119.914 -0.653 0.000 2.581 58 V HA 0.642 4.762 4.120 0.000 0.000 0.303 58 V C 0.381 175.963 176.094 -0.854 0.000 1.041 58 V CA -0.522 61.290 62.300 -0.812 0.000 0.907 58 V CB 1.846 32.914 31.823 -1.259 0.000 0.994 58 V HN 0.874 nan 8.190 nan 0.000 0.442 59 G N 1.860 110.225 108.800 -0.726 0.000 2.574 59 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 59 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 59 G C -0.931 173.525 174.900 -0.740 0.000 1.334 59 G CA -0.322 44.132 45.100 -1.076 0.000 0.954 59 G HN 0.823 nan 8.290 nan 0.000 0.500 60 C N 4.289 123.237 119.300 -0.587 0.000 2.303 60 C HA 0.648 5.108 4.460 0.000 0.000 0.326 60 C C 0.408 175.266 174.990 -0.220 0.000 1.285 60 C CA -0.836 58.042 59.018 -0.234 0.000 1.675 60 C CB -0.544 27.243 27.740 0.078 0.000 2.289 60 C HN 0.611 nan 8.230 nan 0.000 0.512 61 I N 7.614 128.102 120.570 -0.135 0.000 2.448 61 I HA 0.159 4.329 4.170 0.000 0.000 0.284 61 I C 1.446 177.539 176.117 -0.040 0.000 1.135 61 I CA -0.406 60.831 61.300 -0.104 0.000 1.207 61 I CB -0.021 37.927 38.000 -0.087 0.000 1.548 61 I HN 0.795 nan 8.210 nan 0.000 0.543 62 C N 2.241 121.525 119.300 -0.028 0.000 2.320 62 C HA -0.242 4.218 4.460 0.000 0.000 0.266 62 C C 1.248 176.233 174.990 -0.008 0.000 1.119 62 C CA 1.254 60.269 59.018 -0.005 0.000 1.813 62 C CB -1.144 26.589 27.740 -0.010 0.000 2.057 62 C HN 0.617 nan 8.230 nan 0.000 0.433 63 E N -0.655 119.536 120.200 -0.015 0.000 2.266 63 E HA 0.330 4.680 4.350 0.000 0.000 0.268 63 E C -0.589 176.003 176.600 -0.013 0.000 0.879 63 E CA -0.470 55.923 56.400 -0.011 0.000 0.762 63 E CB 1.297 30.991 29.700 -0.010 0.000 1.199 63 E HN 0.395 nan 8.360 nan 0.000 0.422 64 E N 1.849 122.043 120.200 -0.009 0.000 2.502 64 E HA -0.174 4.176 4.350 0.000 0.000 0.261 64 E C -0.532 176.063 176.600 -0.008 0.000 0.974 64 E CA 0.573 56.968 56.400 -0.008 0.000 0.936 64 E CB 0.209 29.905 29.700 -0.005 0.000 0.926 64 E HN 0.486 nan 8.360 nan 0.000 0.459 65 D N 1.200 121.595 120.400 -0.008 0.000 2.792 65 D HA -0.189 4.451 4.640 0.000 0.000 0.192 65 D C -0.594 175.702 176.300 -0.007 0.000 1.007 65 D CA 0.925 54.921 54.000 -0.006 0.000 1.020 65 D CB -1.210 39.588 40.800 -0.004 0.000 1.089 65 D HN 0.494 nan 8.370 nan 0.000 0.438 66 N N -0.090 118.602 118.700 -0.013 0.000 2.395 66 N HA 0.140 4.880 4.740 0.000 0.000 0.246 66 N C 1.312 176.815 175.510 -0.012 0.000 1.246 66 N CA 1.025 54.066 53.050 -0.014 0.000 0.879 66 N CB 0.688 39.161 38.487 -0.024 0.000 1.098 66 N HN 0.218 nan 8.380 nan 0.000 0.444 67 S N -1.438 114.260 115.700 -0.004 0.000 2.502 67 S HA 0.103 4.573 4.470 0.000 0.000 0.215 67 S C 0.564 175.170 174.600 0.011 0.000 1.009 67 S CA -0.051 58.153 58.200 0.005 0.000 0.908 67 S CB 0.121 63.328 63.200 0.011 0.000 0.801 67 S HN 0.427 nan 8.310 nan 0.000 0.505 68 T N 2.915 117.468 114.554 -0.001 0.000 2.799 68 T HA 0.609 4.959 4.350 0.000 0.000 0.286 68 T C -0.577 174.088 174.700 -0.058 0.000 0.973 68 T CA -0.393 61.708 62.100 0.001 0.000 1.035 68 T CB 1.612 70.484 68.868 0.007 0.000 0.932 68 T HN 0.085 nan 8.240 nan 0.000 0.469 69 V N 4.824 124.685 119.914 -0.087 0.000 2.459 69 V HA 0.440 4.560 4.120 0.000 0.000 0.295 69 V C -0.106 175.662 176.094 -0.543 0.000 1.029 69 V CA -1.063 61.017 62.300 -0.365 0.000 0.874 69 V CB 1.588 33.121 31.823 -0.483 0.000 0.985 69 V HN 0.721 nan 8.190 nan 0.000 0.438 70 I N 3.343 123.587 120.570 -0.543 0.000 2.325 70 I HA 0.343 4.513 4.170 0.000 0.000 0.291 70 I C -0.722 175.068 176.117 -0.546 0.000 1.019 70 I CA -0.374 60.732 61.300 -0.323 0.000 1.302 70 I CB 0.648 38.615 38.000 -0.055 0.000 1.401 70 I HN 0.675 nan 8.210 nan 0.000 0.485 71 W N 8.257 129.542 121.300 -0.024 0.000 2.529 71 W HA 0.637 5.297 4.660 0.000 0.000 0.321 71 W C -0.433 176.045 176.519 -0.068 0.000 1.047 71 W CA -0.617 56.614 57.345 -0.190 0.000 1.216 71 W CB 1.456 30.796 29.460 -0.201 0.000 1.357 71 W HN 0.373 nan 8.180 nan 0.000 0.489 72 F N -0.478 119.460 119.950 -0.019 0.000 2.703 72 F HA 0.543 5.070 4.527 0.000 0.000 0.308 72 F C -1.310 174.426 175.800 -0.107 0.000 1.126 72 F CA -2.595 55.388 58.000 -0.029 0.000 0.959 72 F CB 0.689 39.711 39.000 0.036 0.000 1.297 72 F HN 0.268 nan 8.300 nan 0.000 0.441 73 W N 3.552 124.991 121.300 0.231 0.000 2.388 73 W HA 0.529 5.189 4.660 0.000 0.000 0.308 73 W C -0.494 176.102 176.519 0.127 0.000 1.263 73 W CA -0.524 56.844 57.345 0.038 0.000 1.286 73 W CB 1.390 30.827 29.460 -0.039 0.000 1.294 73 W HN 0.515 nan 8.180 nan 0.000 0.493 74 L N 6.464 127.859 121.223 0.286 0.000 2.261 74 L HA 0.259 4.599 4.340 0.000 0.000 0.289 74 L C 0.147 177.112 176.870 0.158 0.000 1.059 74 L CA -0.118 54.901 54.840 0.298 0.000 0.816 74 L CB -0.355 41.817 42.059 0.189 0.000 1.191 74 L HN 0.362 nan 8.230 nan 0.000 0.431 75 H N 3.456 122.665 119.070 0.232 0.000 2.488 75 H HA 0.221 4.777 4.556 0.000 0.000 0.347 75 H C -0.387 175.014 175.328 0.121 0.000 1.174 75 H CA -0.835 55.302 56.048 0.148 0.000 1.307 75 H CB 1.322 31.145 29.762 0.102 0.000 1.517 75 H HN 0.500 nan 8.280 nan 0.000 0.554 76 K N 0.957 121.485 120.400 0.214 0.000 2.401 76 K HA 0.270 4.590 4.320 0.000 0.000 0.278 76 K C 0.235 176.918 176.600 0.139 0.000 1.018 76 K CA 0.579 56.955 56.287 0.148 0.000 0.981 76 K CB 0.226 32.797 32.500 0.120 0.000 0.933 76 K HN 0.943 nan 8.250 nan 0.000 0.477 77 G N 2.625 111.494 108.800 0.115 0.000 2.236 77 G HA2 -0.149 3.811 3.960 0.000 0.000 0.231 77 G HA3 -0.149 3.811 3.960 0.000 0.000 0.231 77 G C -1.272 173.683 174.900 0.090 0.000 1.334 77 G CA -0.773 44.381 45.100 0.091 0.000 1.137 77 G HN 0.634 nan 8.290 nan 0.000 0.482 78 E N 0.854 121.100 120.200 0.078 0.000 2.384 78 E HA 0.467 4.817 4.350 0.000 0.000 0.266 78 E C 1.075 177.740 176.600 0.108 0.000 1.012 78 E CA 0.196 56.641 56.400 0.075 0.000 0.901 78 E CB 0.847 30.580 29.700 0.056 0.000 0.967 78 E HN 0.997 nan 8.360 nan 0.000 0.435 79 A N 4.102 126.989 122.820 0.112 0.000 2.583 79 A HA -0.055 4.265 4.320 0.000 0.000 0.231 79 A C -0.056 177.637 177.584 0.182 0.000 1.065 79 A CA 0.568 52.701 52.037 0.160 0.000 0.760 79 A CB 0.335 19.423 19.000 0.147 0.000 1.001 79 A HN 0.689 nan 8.150 nan 0.000 0.509 80 Q N -0.273 119.655 119.800 0.213 0.000 2.495 80 Q HA 0.648 4.988 4.340 0.000 0.000 0.283 80 Q C -0.749 175.297 176.000 0.077 0.000 1.097 80 Q CA -0.736 55.149 55.803 0.135 0.000 0.836 80 Q CB 1.921 30.734 28.738 0.125 0.000 1.426 80 Q HN 0.774 nan 8.270 nan 0.000 0.459 81 R N -0.250 120.182 120.500 -0.113 0.000 2.670 81 R HA 0.485 4.825 4.340 0.000 0.000 0.289 81 R C -0.875 175.221 176.300 -0.341 0.000 0.965 81 R CA -0.824 55.123 56.100 -0.255 0.000 0.899 81 R CB 1.547 31.619 30.300 -0.380 0.000 1.173 81 R HN 0.676 nan 8.270 nan 0.000 0.456 82 C N 3.866 123.053 119.300 -0.188 0.000 2.590 82 C HA 0.123 4.583 4.460 0.000 0.000 0.411 82 C C -1.071 173.786 174.990 -0.223 0.000 1.420 82 C CA -1.315 57.588 59.018 -0.192 0.000 1.643 82 C CB -0.127 27.727 27.740 0.191 0.000 2.528 82 C HN 0.672 nan 8.230 nan 0.000 0.606 83 P HA -0.059 nan 4.420 nan 0.000 0.231 83 P C 1.332 178.589 177.300 -0.071 0.000 1.158 83 P CA 1.160 64.172 63.100 -0.147 0.000 0.763 83 P CB 0.174 31.809 31.700 -0.109 0.000 0.805 84 S N -1.182 114.491 115.700 -0.045 0.000 2.527 84 S HA -0.025 4.445 4.470 0.000 0.000 0.225 84 S C 1.705 176.287 174.600 -0.030 0.000 1.046 84 S CA 0.840 59.026 58.200 -0.024 0.000 0.929 84 S CB -0.701 62.495 63.200 -0.006 0.000 0.851 84 S HN 0.329 nan 8.310 nan 0.000 0.565 85 C N 0.679 119.964 119.300 -0.025 0.000 3.038 85 C HA 0.696 5.156 4.460 0.000 0.000 0.279 85 C C 1.821 176.768 174.990 -0.071 0.000 1.276 85 C CA -0.100 58.898 59.018 -0.034 0.000 1.697 85 C CB -0.681 27.049 27.740 -0.017 0.000 2.032 85 C HN 0.795 nan 8.230 nan 0.000 0.636 86 G N 2.107 110.843 108.800 -0.106 0.000 2.180 86 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 86 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 86 G C 0.244 174.952 174.900 -0.320 0.000 0.989 86 G CA 1.153 46.132 45.100 -0.202 0.000 0.692 86 G HN 1.224 nan 8.290 nan 0.000 0.526 87 T N -1.558 112.872 114.554 -0.206 0.000 2.900 87 T HA 0.452 4.802 4.350 0.000 0.000 0.307 87 T C 0.410 174.847 174.700 -0.437 0.000 1.065 87 T CA 0.231 62.171 62.100 -0.268 0.000 1.105 87 T CB 0.852 69.597 68.868 -0.205 0.000 0.979 87 T HN 0.415 nan 8.240 nan 0.000 0.544 88 H N 0.826 119.711 119.070 -0.309 0.000 2.481 88 H HA 0.541 5.097 4.556 0.000 0.000 0.339 88 H C -1.016 174.040 175.328 -0.453 0.000 1.131 88 H CA -0.105 55.792 56.048 -0.251 0.000 1.301 88 H CB 0.684 30.373 29.762 -0.122 0.000 1.476 88 H HN 0.641 nan 8.280 nan 0.000 0.529 89 Y N 0.445 120.872 120.300 0.212 0.000 2.470 89 Y HA 0.323 4.873 4.550 0.000 0.000 0.341 89 Y C -0.276 175.723 175.900 0.165 0.000 1.021 89 Y CA -0.950 57.255 58.100 0.176 0.000 1.025 89 Y CB 1.881 40.472 38.460 0.218 0.000 1.266 89 Y HN 0.442 nan 8.280 nan 0.000 0.448 90 K N 2.930 123.488 120.400 0.262 0.000 2.426 90 K HA 0.519 4.839 4.320 0.000 0.000 0.254 90 K C -1.663 175.033 176.600 0.160 0.000 0.936 90 K CA -0.980 55.419 56.287 0.188 0.000 0.801 90 K CB 1.581 34.155 32.500 0.123 0.000 1.139 90 K HN 0.640 nan 8.250 nan 0.000 0.424 91 L N 5.266 126.578 121.223 0.150 0.000 2.410 91 L HA 0.161 4.501 4.340 0.000 0.000 0.273 91 L C -0.449 176.477 176.870 0.093 0.000 1.144 91 L CA 0.158 55.067 54.840 0.116 0.000 0.863 91 L CB 1.170 43.299 42.059 0.117 0.000 1.140 91 L HN 0.408 nan 8.230 nan 0.000 0.463 92 V N 5.659 125.618 119.914 0.075 0.000 2.225 92 V HA 0.546 4.666 4.120 0.000 0.000 0.264 92 V C -2.195 173.936 176.094 0.062 0.000 1.067 92 V CA -1.528 60.812 62.300 0.067 0.000 0.903 92 V CB 0.007 31.864 31.823 0.057 0.000 1.136 92 V HN 0.713 nan 8.190 nan 0.000 0.456 93 P HA 0.052 nan 4.420 nan 0.000 0.271 93 P C 0.182 177.563 177.300 0.134 0.000 1.228 93 P CA 0.507 63.655 63.100 0.079 0.000 0.797 93 P CB 0.174 31.965 31.700 0.153 0.000 0.914 94 H N -2.334 116.741 119.070 0.008 0.000 2.774 94 H HA -0.233 4.323 4.556 0.000 0.000 0.321 94 H C 1.224 176.549 175.328 -0.006 0.000 1.092 94 H CA 1.453 57.501 56.048 0.000 0.000 1.130 94 H CB -1.082 28.678 29.762 -0.004 0.000 1.014 94 H HN 0.513 nan 8.280 nan 0.000 0.783 95 Q N -1.852 118.045 119.800 0.162 0.000 1.421 95 Q HA -0.242 4.098 4.340 0.000 0.000 0.270 95 Q C 1.709 177.753 176.000 0.074 0.000 1.262 95 Q CA 2.413 58.268 55.803 0.087 0.000 0.948 95 Q CB -1.422 27.334 28.738 0.031 0.000 2.458 95 Q HN 1.066 nan 8.270 nan 0.000 0.465 96 L N -2.495 118.772 121.223 0.074 0.000 3.604 96 L HA -0.310 4.030 4.340 0.000 0.000 0.053 96 L C -0.117 176.819 176.870 0.110 0.000 4.343 96 L CA 2.272 57.129 54.840 0.029 0.000 0.628 96 L CB -1.456 40.550 42.059 -0.087 0.000 3.503 96 L HN 1.127 nan 8.230 nan 0.000 0.843 97 A N 0.698 123.580 122.820 0.103 0.000 2.279 97 A HA 0.463 4.783 4.320 0.000 0.000 0.306 97 A C 0.104 177.811 177.584 0.206 0.000 1.300 97 A CA -0.127 51.987 52.037 0.129 0.000 0.925 97 A CB -0.299 18.758 19.000 0.094 0.000 1.152 97 A HN 0.528 nan 8.150 nan 0.000 0.544 98 H N 0.000 119.083 119.070 0.022 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.060 56.048 0.020 0.000 1.023 98 H CB 0.000 29.772 29.762 0.017 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496