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 3kcr_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 0.000 1 S C 0.000 174.627 174.600 0.045 0.000 0.000 1 S CA 0.000 58.224 58.200 0.041 0.000 0.000 1 S CB 0.000 63.226 63.200 0.043 0.000 0.000 2 R N -0.150 120.381 120.500 0.052 0.000 1.609 2 R HA 0.102 4.442 4.340 0.000 0.000 0.404 2 R C -1.148 175.188 176.300 0.060 0.000 1.220 2 R CA 0.489 56.619 56.100 0.050 0.000 0.839 2 R CB -2.121 28.203 30.300 0.039 0.000 2.757 2 R HN 1.544 nan 8.270 nan 0.000 0.495 3 V N -1.125 118.830 119.914 0.068 0.000 3.048 3 V HA 0.539 4.659 4.120 0.000 0.000 0.303 3 V C 0.537 176.653 176.094 0.037 0.000 1.214 3 V CA -0.751 61.599 62.300 0.083 0.000 0.984 3 V CB 2.340 34.270 31.823 0.178 0.000 1.054 3 V HN 0.730 nan 8.190 nan 0.000 0.430 4 C N 0.762 120.065 119.300 0.005 0.000 2.791 4 C HA 0.274 4.734 4.460 0.000 0.000 0.270 4 C C 1.594 176.506 174.990 -0.130 0.000 1.257 4 C CA 0.672 59.670 59.018 -0.033 0.000 1.699 4 C CB -1.600 26.125 27.740 -0.025 0.000 1.904 4 C HN 1.107 nan 8.230 nan 0.000 0.603 5 Q N -0.376 119.283 119.800 -0.235 0.000 2.284 5 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 5 Q C 1.010 176.655 176.000 -0.591 0.000 0.682 5 Q CA 1.354 56.666 55.803 -0.818 0.000 1.401 5 Q CB -1.771 26.354 28.738 -1.022 0.000 1.643 5 Q HN 0.783 nan 8.270 nan 0.000 0.717 6 V N -6.853 112.925 119.914 -0.226 0.000 3.264 6 V HA 0.199 4.319 4.120 0.000 0.000 0.262 6 V C 1.131 177.190 176.094 -0.059 0.000 1.616 6 V CA 0.912 63.130 62.300 -0.138 0.000 1.033 6 V CB 1.063 32.808 31.823 -0.130 0.000 0.865 6 V HN 0.308 nan 8.190 nan 0.000 0.420 7 T N -4.152 110.379 114.554 -0.038 0.000 3.073 7 T HA 0.448 4.798 4.350 0.000 0.000 0.264 7 T C 1.734 176.446 174.700 0.019 0.000 0.893 7 T CA 1.009 63.103 62.100 -0.008 0.000 0.863 7 T CB 0.657 69.514 68.868 -0.018 0.000 1.247 7 T HN 1.803 nan 8.240 nan 0.000 0.546 8 G N 2.358 111.175 108.800 0.028 0.000 2.162 8 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 8 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 8 G C -0.029 174.908 174.900 0.063 0.000 0.976 8 G CA 0.444 45.599 45.100 0.091 0.000 0.655 8 G HN 0.716 nan 8.290 nan 0.000 0.533 9 K N 0.142 120.560 120.400 0.029 0.000 2.168 9 K HA 0.565 4.885 4.320 0.000 0.000 0.258 9 K C 0.880 177.494 176.600 0.023 0.000 1.010 9 K CA -0.002 56.295 56.287 0.017 0.000 0.929 9 K CB 0.609 33.107 32.500 -0.004 0.000 0.998 9 K HN 0.650 nan 8.250 nan 0.000 0.479 10 R N 0.129 120.642 120.500 0.022 0.000 2.888 10 R HA 0.493 4.833 4.340 0.000 0.000 0.264 10 R C -2.963 173.354 176.300 0.029 0.000 1.045 10 R CA -2.294 53.823 56.100 0.028 0.000 0.962 10 R CB 0.092 30.411 30.300 0.031 0.000 1.210 10 R HN 0.217 nan 8.270 nan 0.000 0.479 11 P HA -0.097 nan 4.420 nan 0.000 0.265 11 P C 0.190 177.525 177.300 0.059 0.000 1.187 11 P CA -0.249 62.886 63.100 0.058 0.000 0.766 11 P CB 0.526 32.260 31.700 0.055 0.000 0.820 12 V N 1.100 121.067 119.914 0.089 0.000 5.209 12 V HA 0.579 4.699 4.120 0.000 0.000 0.273 12 V C 0.290 176.443 176.094 0.099 0.000 1.376 12 V CA 0.193 62.541 62.300 0.081 0.000 0.689 12 V CB -0.076 31.780 31.823 0.055 0.000 1.297 12 V HN 0.462 nan 8.190 nan 0.000 0.391 13 T N 0.524 115.148 114.554 0.116 0.000 4.076 13 T HA 0.496 4.846 4.350 0.000 0.000 0.222 13 T C 0.223 174.995 174.700 0.119 0.000 1.008 13 T CA 0.124 62.282 62.100 0.096 0.000 1.486 13 T CB -0.327 68.575 68.868 0.057 0.000 0.828 13 T HN 1.203 nan 8.240 nan 0.000 0.625 14 G N 1.435 110.361 108.800 0.209 0.000 0.000 14 G HA2 0.289 4.249 3.960 0.000 0.000 0.000 14 G HA3 0.289 4.249 3.960 0.000 0.000 0.000 14 G C -0.224 174.736 174.900 0.099 0.000 0.000 14 G CA -0.248 45.000 45.100 0.245 0.000 0.000 14 G HN 0.474 nan 8.290 nan 0.000 0.000 15 N N 0.489 119.239 118.700 0.084 0.000 2.461 15 N HA 0.063 4.803 4.740 0.000 0.000 0.284 15 N C 0.960 176.471 175.510 0.002 0.000 1.049 15 N CA -0.655 52.414 53.050 0.031 0.000 0.889 15 N CB 1.775 40.285 38.487 0.039 0.000 1.365 15 N HN 0.600 nan 8.380 nan 0.000 0.499 16 N N 2.521 121.203 118.700 -0.030 0.000 2.027 16 N HA -0.245 4.495 4.740 0.000 0.000 0.200 16 N C -0.032 175.464 175.510 -0.024 0.000 1.042 16 N CA 1.722 54.744 53.050 -0.048 0.000 0.871 16 N CB -0.014 38.448 38.487 -0.042 0.000 1.063 16 N HN 0.669 nan 8.380 nan 0.000 0.438 17 R N 0.000 120.492 120.500 -0.013 0.000 2.288 17 R HA -0.114 4.226 4.340 0.000 0.000 0.345 17 R C -0.397 175.902 176.300 -0.002 0.000 1.094 17 R CA 0.708 56.806 56.100 -0.004 0.000 0.897 17 R CB -1.675 28.633 30.300 0.012 0.000 2.636 17 R HN 0.347 nan 8.270 nan 0.000 0.491 18 S N 2.510 118.198 115.700 -0.020 0.000 2.305 18 S HA 0.159 4.629 4.470 0.000 0.000 0.239 18 S C 1.251 175.860 174.600 0.016 0.000 1.259 18 S CA 0.243 58.431 58.200 -0.019 0.000 0.998 18 S CB -0.002 63.145 63.200 -0.088 0.000 0.967 18 S HN 0.935 nan 8.310 nan 0.000 0.469 19 H N -1.990 117.078 119.070 -0.003 0.000 2.874 19 H HA 0.644 5.200 4.556 -0.000 0.000 0.264 19 H C 0.735 176.063 175.328 -0.000 0.000 1.007 19 H CA 0.469 56.517 56.048 -0.001 0.000 1.207 19 H CB -0.083 29.678 29.762 -0.001 0.000 1.487 19 H HN 0.373 nan 8.280 nan 0.000 0.505 20 A N 1.339 123.811 122.820 -0.579 0.000 2.345 20 A HA 0.394 4.714 4.320 0.000 0.000 0.225 20 A C 0.221 177.710 177.584 -0.158 0.000 1.243 20 A CA -0.190 51.653 52.037 -0.323 0.000 0.875 20 A CB -0.369 18.439 19.000 -0.319 0.000 0.929 20 A HN 0.419 nan 8.150 nan 0.000 0.502 21 L N -0.749 120.404 121.223 -0.117 0.000 3.088 21 L HA -0.183 4.157 4.340 0.000 0.000 0.711 21 L C -1.107 175.735 176.870 -0.046 0.000 1.162 21 L CA 0.120 54.930 54.840 -0.051 0.000 1.304 21 L CB -2.148 39.895 42.059 -0.027 0.000 1.913 21 L HN 0.605 nan 8.230 nan 0.000 0.917 22 N N 1.114 119.787 118.700 -0.045 0.000 2.790 22 N HA 0.555 5.295 4.740 0.000 0.000 0.256 22 N C 0.265 175.760 175.510 -0.025 0.000 1.409 22 N CA -0.051 52.976 53.050 -0.038 0.000 0.799 22 N CB 1.556 40.013 38.487 -0.049 0.000 1.170 22 N HN 0.564 nan 8.380 nan 0.000 0.507 23 A N 1.407 124.219 122.820 -0.014 0.000 2.522 23 A HA 0.325 4.645 4.320 0.000 0.000 0.256 23 A C 0.077 177.657 177.584 -0.007 0.000 1.086 23 A CA 0.449 52.483 52.037 -0.004 0.000 0.763 23 A CB -0.017 18.986 19.000 0.005 0.000 1.024 23 A HN 0.362 nan 8.150 nan 0.000 0.502 24 T N 3.975 118.524 114.554 -0.009 0.000 2.881 24 T HA 0.265 4.615 4.350 0.000 0.000 0.291 24 T C -0.320 174.377 174.700 -0.006 0.000 0.990 24 T CA -0.709 61.384 62.100 -0.011 0.000 0.976 24 T CB 1.044 69.899 68.868 -0.021 0.000 0.970 24 T HN 0.666 nan 8.240 nan 0.000 0.438 25 K N 2.593 122.996 120.400 0.004 0.000 2.473 25 K HA -0.023 4.297 4.320 0.000 0.000 0.277 25 K C 0.863 177.465 176.600 0.004 0.000 1.052 25 K CA 0.510 56.805 56.287 0.013 0.000 1.114 25 K CB 0.333 32.842 32.500 0.014 0.000 0.869 25 K HN 0.587 nan 8.250 nan 0.000 0.481 26 R N 1.974 122.479 120.500 0.008 0.000 2.433 26 R HA 0.107 4.447 4.340 0.000 0.000 0.322 26 R C -0.531 175.758 176.300 -0.019 0.000 0.808 26 R CA -0.615 55.471 56.100 -0.023 0.000 1.046 26 R CB -0.199 30.061 30.300 -0.067 0.000 1.740 26 R HN 0.658 nan 8.270 nan 0.000 0.490 27 R N -0.957 119.576 120.500 0.055 0.000 3.724 27 R HA -0.193 4.147 4.340 0.000 0.000 0.538 27 R C -1.008 175.418 176.300 0.210 0.000 0.241 27 R CA 1.308 57.486 56.100 0.129 0.000 1.673 27 R CB -1.042 29.308 30.300 0.083 0.000 1.001 27 R HN 0.085 nan 8.270 nan 0.000 0.567 28 F N -1.129 118.821 119.950 0.001 0.000 2.741 28 F HA 0.563 5.090 4.527 0.000 0.000 0.311 28 F C -0.626 175.171 175.800 -0.005 0.000 1.149 28 F CA -0.846 57.154 58.000 -0.001 0.000 0.930 28 F CB 1.214 40.213 39.000 -0.003 0.000 1.312 28 F HN 0.250 nan 8.300 nan 0.000 0.450 29 L N 2.008 123.367 121.223 0.227 0.000 2.362 29 L HA 0.656 4.996 4.340 0.000 0.000 0.271 29 L C -2.408 174.495 176.870 0.055 0.000 1.002 29 L CA -2.035 52.866 54.840 0.102 0.000 0.818 29 L CB 1.594 43.690 42.059 0.061 0.000 1.298 29 L HN 0.327 nan 8.230 nan 0.000 0.420 30 P HA -0.059 nan 4.420 nan 0.000 0.267 30 P C 0.245 177.491 177.300 -0.090 0.000 1.175 30 P CA 0.205 63.283 63.100 -0.035 0.000 0.763 30 P CB 0.519 32.204 31.700 -0.024 0.000 0.795 31 N N 1.682 120.274 118.700 -0.180 0.000 2.084 31 N HA -0.116 4.624 4.740 0.000 0.000 0.190 31 N C 0.662 175.898 175.510 -0.457 0.000 1.030 31 N CA 0.684 53.455 53.050 -0.465 0.000 0.849 31 N CB -0.223 37.881 38.487 -0.639 0.000 1.012 31 N HN 0.333 nan 8.380 nan 0.000 0.423 32 L N 1.680 122.785 121.223 -0.197 0.000 3.634 32 L HA -0.188 4.152 4.340 0.000 0.000 0.423 32 L C -1.024 175.879 176.870 0.055 0.000 1.253 32 L CA 0.956 55.769 54.840 -0.045 0.000 0.885 32 L CB -2.090 39.962 42.059 -0.010 0.000 1.789 32 L HN 0.371 nan 8.230 nan 0.000 0.904 33 H N 0.059 119.162 119.070 0.054 0.000 2.914 33 H HA 0.358 4.914 4.556 -0.000 0.000 0.264 33 H C 0.737 176.103 175.328 0.064 0.000 1.433 33 H CA -0.144 55.933 56.048 0.049 0.000 1.342 33 H CB 0.382 30.177 29.762 0.054 0.000 1.582 33 H HN 0.158 nan 8.280 nan 0.000 0.525 34 S N 2.646 118.433 115.700 0.146 0.000 2.465 34 S HA 0.052 4.522 4.470 0.000 0.000 0.280 34 S C 0.342 174.916 174.600 -0.042 0.000 1.232 34 S CA -0.221 58.025 58.200 0.076 0.000 1.066 34 S CB 0.111 63.344 63.200 0.055 0.000 0.929 34 S HN 0.676 nan 8.310 nan 0.000 0.494 35 H N 2.431 121.278 119.070 -0.373 0.000 2.495 35 H HA 0.379 4.935 4.556 0.000 0.000 0.348 35 H C -0.157 174.470 175.328 -1.168 0.000 1.113 35 H CA -1.099 54.559 56.048 -0.650 0.000 1.195 35 H CB 0.648 30.106 29.762 -0.506 0.000 1.521 35 H HN 0.459 nan 8.280 nan 0.000 0.509 36 R N 4.905 125.087 120.500 -0.530 0.000 2.441 36 R HA 0.088 4.428 4.340 0.000 0.000 0.300 36 R C -0.919 175.366 176.300 -0.024 0.000 1.284 36 R CA -0.149 55.877 56.100 -0.123 0.000 1.069 36 R CB -0.302 30.105 30.300 0.178 0.000 1.087 36 R HN 0.303 nan 8.270 nan 0.000 0.519 37 F N 1.748 121.763 119.950 0.107 0.000 2.371 37 F HA 0.192 4.719 4.527 0.000 0.000 0.329 37 F C 0.580 175.803 175.800 -0.961 0.000 1.107 37 F CA -0.969 56.917 58.000 -0.190 0.000 1.137 37 F CB 0.638 39.570 39.000 -0.112 0.000 1.214 37 F HN 0.417 nan 8.300 nan 0.000 0.536 38 W N 4.882 125.654 121.300 -0.881 0.000 2.322 38 W HA 0.389 5.049 4.660 -0.000 0.000 0.321 38 W C 0.658 176.976 176.519 -0.336 0.000 0.991 38 W CA -1.190 55.563 57.345 -0.987 0.000 1.448 38 W CB 1.042 30.203 29.460 -0.498 0.000 1.239 38 W HN 0.489 nan 8.180 nan 0.000 0.399 39 V N 2.662 122.591 119.914 0.025 0.000 2.469 39 V HA -0.231 3.889 4.120 0.000 0.000 0.251 39 V C 1.482 177.668 176.094 0.154 0.000 1.064 39 V CA 2.832 65.170 62.300 0.063 0.000 1.066 39 V CB -0.485 31.352 31.823 0.023 0.000 0.667 39 V HN 0.782 nan 8.190 nan 0.000 0.461 40 E N -0.455 119.949 120.200 0.340 0.000 4.706 40 E HA -0.265 4.085 4.350 0.000 0.000 0.192 40 E C 1.442 178.166 176.600 0.207 0.000 0.898 40 E CA 1.718 58.357 56.400 0.399 0.000 2.363 40 E CB -2.103 27.719 29.700 0.202 0.000 1.684 40 E HN 0.649 nan 8.360 nan 0.000 0.549 41 S N -0.459 115.309 115.700 0.113 0.000 2.368 41 S HA -0.140 4.330 4.470 0.000 0.000 0.225 41 S C 1.703 176.342 174.600 0.066 0.000 1.030 41 S CA 1.599 59.840 58.200 0.067 0.000 0.999 41 S CB -0.211 63.011 63.200 0.036 0.000 0.844 41 S HN 0.410 nan 8.310 nan 0.000 0.459 42 E N -0.178 120.058 120.200 0.060 0.000 2.465 42 E HA 0.173 4.523 4.350 0.000 0.000 0.209 42 E C 0.632 177.249 176.600 0.028 0.000 0.951 42 E CA 0.364 56.788 56.400 0.039 0.000 0.997 42 E CB 0.134 29.846 29.700 0.019 0.000 1.025 42 E HN 0.342 nan 8.360 nan 0.000 0.500 43 K N -1.009 119.419 120.400 0.046 0.000 3.578 43 K HA -0.244 4.076 4.320 0.000 0.000 0.268 43 K C 0.495 176.819 176.600 -0.460 0.000 0.986 43 K CA 0.894 57.125 56.287 -0.093 0.000 1.133 43 K CB -1.397 31.133 32.500 0.049 0.000 1.317 43 K HN 0.123 nan 8.250 nan 0.000 0.517 44 R N 0.745 121.150 120.500 -0.159 0.000 2.767 44 R HA 0.040 4.380 4.340 0.000 0.000 0.264 44 R C -0.674 175.660 176.300 0.057 0.000 0.987 44 R CA 0.721 56.799 56.100 -0.036 0.000 1.114 44 R CB 0.174 30.478 30.300 0.006 0.000 0.976 44 R HN 0.005 nan 8.270 nan 0.000 0.437 45 F N 2.247 122.145 119.950 -0.087 0.000 2.443 45 F HA 0.362 4.889 4.527 -0.000 0.000 0.335 45 F C -0.199 175.638 175.800 0.061 0.000 1.104 45 F CA -0.719 57.292 58.000 0.018 0.000 1.013 45 F CB 2.157 41.158 39.000 0.002 0.000 1.136 45 F HN 0.130 nan 8.300 nan 0.000 0.470 46 V N 2.731 122.752 119.914 0.179 0.000 2.384 46 V HA 0.091 4.211 4.120 0.000 0.000 0.257 46 V C 0.207 176.480 176.094 0.298 0.000 0.969 46 V CA -0.733 61.684 62.300 0.195 0.000 0.910 46 V CB 0.759 32.661 31.823 0.132 0.000 1.150 46 V HN 0.804 nan 8.190 nan 0.000 0.481 47 T N 5.054 119.753 114.554 0.241 0.000 2.738 47 T HA 0.264 4.614 4.350 0.000 0.000 0.277 47 T C -0.288 174.519 174.700 0.177 0.000 0.981 47 T CA 0.845 63.016 62.100 0.117 0.000 1.211 47 T CB -0.524 68.373 68.868 0.048 0.000 0.932 47 T HN 0.380 nan 8.240 nan 0.000 0.522 48 L N 5.365 126.789 121.223 0.335 0.000 2.342 48 L HA 0.562 4.902 4.340 0.000 0.000 0.271 48 L C 0.805 177.819 176.870 0.239 0.000 1.008 48 L CA -1.268 53.753 54.840 0.302 0.000 0.818 48 L CB 1.681 43.904 42.059 0.274 0.000 1.296 48 L HN 0.469 nan 8.230 nan 0.000 0.427 49 R N 1.893 122.463 120.500 0.117 0.000 2.421 49 R HA 0.378 4.718 4.340 0.000 0.000 0.305 49 R C -0.824 175.515 176.300 0.065 0.000 1.039 49 R CA -0.045 56.102 56.100 0.078 0.000 1.003 49 R CB 0.465 30.789 30.300 0.040 0.000 0.959 49 R HN 0.463 nan 8.270 nan 0.000 0.427 50 V N -1.231 118.742 119.914 0.099 0.000 3.204 50 V HA 0.466 4.586 4.120 0.000 0.000 0.298 50 V C -0.536 175.604 176.094 0.077 0.000 1.328 50 V CA -1.069 61.286 62.300 0.092 0.000 1.035 50 V CB 2.362 34.310 31.823 0.209 0.000 1.095 50 V HN 0.589 nan 8.190 nan 0.000 0.442 51 S N 1.395 117.116 115.700 0.036 0.000 2.578 51 S HA 0.843 5.313 4.470 0.000 0.000 0.283 51 S C 0.389 175.019 174.600 0.051 0.000 1.195 51 S CA 0.038 58.242 58.200 0.007 0.000 1.050 51 S CB 1.558 64.737 63.200 -0.034 0.000 1.012 51 S HN 1.673 nan 8.310 nan 0.000 0.511 52 A N 2.045 124.903 122.820 0.064 0.000 2.462 52 A HA 0.454 4.774 4.320 0.000 0.000 0.243 52 A C 1.174 178.788 177.584 0.050 0.000 1.076 52 A CA 0.238 52.344 52.037 0.115 0.000 0.773 52 A CB -0.165 18.978 19.000 0.239 0.000 1.010 52 A HN 1.021 nan 8.150 nan 0.000 0.493 53 K N 0.289 120.719 120.400 0.051 0.000 3.263 53 K HA -0.204 4.116 4.320 0.000 0.000 0.334 53 K C 1.331 177.935 176.600 0.006 0.000 0.718 53 K CA 1.967 58.268 56.287 0.023 0.000 1.468 53 K CB -1.979 30.529 32.500 0.013 0.000 1.215 53 K HN 1.262 nan 8.250 nan 0.000 0.478 54 G N 1.722 110.524 108.800 0.003 0.000 2.450 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 54 G C 1.348 176.238 174.900 -0.016 0.000 1.130 54 G CA 1.258 46.352 45.100 -0.010 0.000 0.760 54 G HN 0.508 nan 8.290 nan 0.000 0.557 55 M N 0.067 119.671 119.600 0.006 0.000 2.175 55 M HA 0.034 4.514 4.480 0.000 0.000 0.264 55 M C 2.726 179.012 176.300 -0.024 0.000 1.063 55 M CA 1.105 56.402 55.300 -0.005 0.000 1.119 55 M CB -0.041 32.588 32.600 0.048 0.000 1.377 55 M HN 0.149 nan 8.290 nan 0.000 0.415 56 R N -0.469 120.026 120.500 -0.008 0.000 2.127 56 R HA -0.126 4.214 4.340 0.000 0.000 0.238 56 R C 1.901 178.186 176.300 -0.026 0.000 1.134 56 R CA 1.560 57.653 56.100 -0.013 0.000 0.975 56 R CB -0.702 29.596 30.300 -0.004 0.000 0.865 56 R HN 0.343 nan 8.270 nan 0.000 0.447 57 V N 0.874 120.769 119.914 -0.031 0.000 2.346 57 V HA -0.148 3.972 4.120 0.000 0.000 0.244 57 V C 2.189 178.252 176.094 -0.052 0.000 1.037 57 V CA 1.433 63.711 62.300 -0.037 0.000 1.029 57 V CB -0.435 31.367 31.823 -0.036 0.000 0.663 57 V HN 0.216 nan 8.190 nan 0.000 0.454 58 I N 0.819 121.347 120.570 -0.070 0.000 2.264 58 I HA -0.252 3.918 4.170 0.000 0.000 0.248 58 I C 2.187 178.248 176.117 -0.094 0.000 1.111 58 I CA 1.653 62.892 61.300 -0.102 0.000 1.382 58 I CB -0.527 37.382 38.000 -0.153 0.000 1.060 58 I HN 0.318 nan 8.210 nan 0.000 0.418 59 D N 1.014 121.369 120.400 -0.074 0.000 2.149 59 D HA -0.155 4.485 4.640 0.000 0.000 0.201 59 D C 2.072 178.343 176.300 -0.049 0.000 0.972 59 D CA 1.107 55.070 54.000 -0.062 0.000 0.835 59 D CB -0.200 40.575 40.800 -0.042 0.000 0.966 59 D HN 0.488 nan 8.370 nan 0.000 0.476 60 K N 0.658 121.033 120.400 -0.043 0.000 2.432 60 K HA 0.020 4.340 4.320 0.000 0.000 0.196 60 K C 1.575 178.153 176.600 -0.038 0.000 1.038 60 K CA 0.767 57.033 56.287 -0.035 0.000 0.986 60 K CB 0.313 32.797 32.500 -0.027 0.000 0.782 60 K HN -0.075 nan 8.250 nan 0.000 0.485 61 K N 0.037 120.409 120.400 -0.047 0.000 2.350 61 K HA 0.139 4.459 4.320 0.000 0.000 0.196 61 K C -0.077 176.492 176.600 -0.052 0.000 1.084 61 K CA 0.545 56.804 56.287 -0.047 0.000 0.967 61 K CB 0.960 33.427 32.500 -0.055 0.000 0.950 61 K HN 0.351 nan 8.250 nan 0.000 0.512 62 G N 1.669 110.431 108.800 -0.064 0.000 2.785 62 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 62 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 62 G C 0.522 175.365 174.900 -0.094 0.000 1.155 62 G CA -0.191 44.866 45.100 -0.072 0.000 0.760 62 G HN 0.204 nan 8.290 nan 0.000 0.624 63 I N -0.891 119.608 120.570 -0.118 0.000 2.069 63 I HA -0.014 4.156 4.170 0.000 0.000 0.237 63 I C 1.237 177.285 176.117 -0.116 0.000 1.053 63 I CA 1.862 63.070 61.300 -0.153 0.000 1.311 63 I CB -0.282 37.607 38.000 -0.186 0.000 1.030 63 I HN 0.381 nan 8.210 nan 0.000 0.398 64 D N 1.068 121.420 120.400 -0.081 0.000 2.767 64 D HA 0.143 4.783 4.640 0.000 0.000 0.231 64 D C 0.357 176.629 176.300 -0.047 0.000 1.105 64 D CA 0.431 54.397 54.000 -0.056 0.000 1.024 64 D CB 0.167 40.944 40.800 -0.038 0.000 1.123 64 D HN 0.487 nan 8.370 nan 0.000 0.470 65 T N -2.443 112.079 114.554 -0.053 0.000 3.421 65 T HA -0.022 4.328 4.350 0.000 0.000 0.277 65 T C 1.685 176.359 174.700 -0.044 0.000 0.867 65 T CA -0.198 61.877 62.100 -0.043 0.000 0.957 65 T CB 0.209 69.049 68.868 -0.047 0.000 1.225 65 T HN 0.074 nan 8.240 nan 0.000 0.544 66 V N 2.349 122.224 119.914 -0.064 0.000 2.446 66 V HA 0.151 4.271 4.120 0.000 0.000 0.244 66 V C 2.254 178.315 176.094 -0.055 0.000 1.039 66 V CA 1.291 63.551 62.300 -0.066 0.000 1.045 66 V CB -0.652 31.105 31.823 -0.111 0.000 0.681 66 V HN 0.369 nan 8.190 nan 0.000 0.459 67 L N 0.375 121.556 121.223 -0.070 0.000 2.395 67 L HA 0.036 4.376 4.340 0.000 0.000 0.218 67 L C 2.672 179.525 176.870 -0.028 0.000 1.130 67 L CA 0.910 55.719 54.840 -0.052 0.000 0.826 67 L CB -0.814 41.206 42.059 -0.066 0.000 0.941 67 L HN 0.336 nan 8.230 nan 0.000 0.451 68 A N 0.470 123.274 122.820 -0.027 0.000 1.858 68 A HA -0.132 4.188 4.320 0.000 0.000 0.216 68 A C 1.327 178.907 177.584 -0.007 0.000 1.190 68 A CA 0.980 53.008 52.037 -0.016 0.000 0.617 68 A CB -0.291 18.698 19.000 -0.017 0.000 0.827 68 A HN 0.416 nan 8.150 nan 0.000 0.443 69 E N -1.570 118.627 120.200 -0.005 0.000 2.855 69 E HA 0.467 4.817 4.350 0.000 0.000 0.259 69 E C 0.625 177.236 176.600 0.019 0.000 1.390 69 E CA -0.073 56.331 56.400 0.007 0.000 1.069 69 E CB 0.266 29.972 29.700 0.009 0.000 1.172 69 E HN 0.293 nan 8.360 nan 0.000 0.668 70 L N -1.836 119.411 121.223 0.040 0.000 3.159 70 L HA -0.451 3.889 4.340 0.000 0.000 0.370 70 L C 2.070 178.984 176.870 0.073 0.000 1.458 70 L CA 2.060 56.948 54.840 0.080 0.000 3.093 70 L CB -1.163 40.962 42.059 0.111 0.000 1.152 70 L HN 0.529 nan 8.230 nan 0.000 0.779 71 R N -0.049 120.481 120.500 0.049 0.000 2.062 71 R HA 0.050 4.390 4.340 0.000 0.000 0.229 71 R C 2.167 178.485 176.300 0.029 0.000 1.128 71 R CA 1.372 57.496 56.100 0.041 0.000 0.960 71 R CB -0.359 29.954 30.300 0.022 0.000 0.855 71 R HN 0.581 nan 8.270 nan 0.000 0.432 72 A N 1.528 124.360 122.820 0.020 0.000 2.067 72 A HA -0.075 4.245 4.320 0.000 0.000 0.219 72 A C 0.910 178.501 177.584 0.012 0.000 1.158 72 A CA 0.819 52.864 52.037 0.013 0.000 0.661 72 A CB -0.101 18.904 19.000 0.008 0.000 0.801 72 A HN 0.162 nan 8.150 nan 0.000 0.452 73 R N -2.638 117.871 120.500 0.016 0.000 2.856 73 R HA 0.468 4.808 4.340 0.000 0.000 0.258 73 R C 1.175 177.476 176.300 0.002 0.000 1.066 73 R CA -0.076 56.029 56.100 0.008 0.000 1.045 73 R CB 0.683 30.989 30.300 0.010 0.000 1.178 73 R HN 0.102 nan 8.270 nan 0.000 0.499 74 G N 0.343 109.136 108.800 -0.011 0.000 2.744 74 G HA2 -0.137 3.823 3.960 0.000 0.000 0.211 74 G HA3 -0.137 3.823 3.960 0.000 0.000 0.211 74 G C 0.535 175.410 174.900 -0.041 0.000 1.143 74 G CA 0.191 45.279 45.100 -0.020 0.000 0.788 74 G HN 0.531 nan 8.290 nan 0.000 0.534 75 E N 0.832 120.996 120.200 -0.060 0.000 2.106 75 E HA 0.025 4.375 4.350 0.000 0.000 0.192 75 E C 1.172 177.711 176.600 -0.102 0.000 0.984 75 E CA 0.702 57.021 56.400 -0.134 0.000 0.806 75 E CB 0.011 29.577 29.700 -0.224 0.000 0.750 75 E HN 0.167 nan 8.360 nan 0.000 0.458 76 K N -1.813 118.581 120.400 -0.011 0.000 3.424 76 K HA -0.190 4.130 4.320 0.000 0.000 0.297 76 K C -0.564 176.116 176.600 0.133 0.000 1.365 76 K CA 0.481 56.793 56.287 0.042 0.000 0.889 76 K CB -2.685 29.832 32.500 0.028 0.000 1.455 76 K HN 0.348 nan 8.250 nan 0.000 0.483 77 Y N 0.000 120.301 120.300 0.002 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.102 58.100 0.003 0.000 0.000 77 Y CB 0.000 38.459 38.460 -0.001 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000