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 1off_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASYTVKLITP DGESSIECSD DTYILDAAEE AGLDLPYSCR AGACSTCAGK DATA SEQUENCE ITAGSVDQSD QSFLDDDQIE AGYVLTCVAY PTSDCTIETH KEEDL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.301 177.584 -0.472 0.000 1.274 2 A CA 0.000 51.845 52.037 -0.320 0.000 0.836 2 A CB 0.000 18.779 19.000 -0.367 0.000 0.831 3 S N -0.301 115.064 115.700 -0.557 0.000 2.526 3 S HA 0.866 5.281 4.470 -0.092 0.000 0.293 3 S C -1.653 172.581 174.600 -0.609 0.000 1.092 3 S CA -0.293 57.625 58.200 -0.470 0.000 0.980 3 S CB 0.753 63.830 63.200 -0.205 0.000 1.048 3 S HN 0.766 nan 8.310 nan 0.000 0.483 4 Y N 0.847 121.156 120.300 0.016 0.000 2.524 4 Y HA 0.462 4.971 4.550 -0.068 0.000 0.344 4 Y C 0.641 176.554 175.900 0.021 0.000 1.012 4 Y CA -0.905 57.207 58.100 0.019 0.000 1.068 4 Y CB 1.726 40.202 38.460 0.026 0.000 1.249 4 Y HN 0.477 nan 8.280 nan 0.000 0.468 5 T N 2.638 117.312 114.554 0.200 0.000 2.743 5 T HA 0.452 4.747 4.350 -0.092 0.000 0.293 5 T C -0.619 174.144 174.700 0.105 0.000 0.945 5 T CA -0.467 61.703 62.100 0.115 0.000 1.030 5 T CB 0.195 69.112 68.868 0.081 0.000 0.912 5 T HN 0.305 nan 8.240 nan 0.000 0.483 6 V N 5.002 124.968 119.914 0.086 0.000 2.334 6 V HA 0.360 4.425 4.120 -0.092 0.000 0.281 6 V C 0.364 176.489 176.094 0.051 0.000 1.016 6 V CA -0.911 61.431 62.300 0.069 0.000 0.832 6 V CB 1.313 33.182 31.823 0.077 0.000 0.999 6 V HN 0.714 nan 8.190 nan 0.000 0.439 7 K N 5.595 126.018 120.400 0.039 0.000 2.258 7 K HA 0.577 4.842 4.320 -0.092 0.000 0.284 7 K C -1.232 175.387 176.600 0.032 0.000 1.051 7 K CA -0.453 55.853 56.287 0.032 0.000 0.923 7 K CB 0.738 33.252 32.500 0.023 0.000 1.046 7 K HN 0.591 nan 8.250 nan 0.000 0.474 8 L N 6.403 127.648 121.223 0.036 0.000 2.325 8 L HA 0.462 4.747 4.340 -0.092 0.000 0.281 8 L C -0.424 176.469 176.870 0.038 0.000 1.004 8 L CA -0.743 54.123 54.840 0.043 0.000 0.823 8 L CB 1.608 43.701 42.059 0.056 0.000 1.236 8 L HN 0.557 nan 8.230 nan 0.000 0.415 9 I N 2.927 123.519 120.570 0.037 0.000 2.330 9 I HA 0.274 4.389 4.170 -0.092 0.000 0.286 9 I C 0.556 176.693 176.117 0.033 0.000 1.025 9 I CA -0.186 61.129 61.300 0.025 0.000 1.197 9 I CB 1.569 39.578 38.000 0.015 0.000 1.358 9 I HN 0.626 nan 8.210 nan 0.000 0.467 10 T N 2.525 117.085 114.554 0.009 0.000 2.923 10 T HA 0.438 4.733 4.350 -0.092 0.000 0.281 10 T C -1.862 172.769 174.700 -0.115 0.000 0.995 10 T CA -1.956 60.116 62.100 -0.046 0.000 0.985 10 T CB 1.528 70.355 68.868 -0.069 0.000 1.114 10 T HN 0.204 nan 8.240 nan 0.000 0.548 11 P HA -0.017 nan 4.420 nan 0.000 0.221 11 P C 0.657 177.880 177.300 -0.129 0.000 1.145 11 P CA 0.930 63.918 63.100 -0.187 0.000 0.795 11 P CB 0.029 31.563 31.700 -0.277 0.000 0.775 12 D N -1.466 118.858 120.400 -0.127 0.000 2.240 12 D HA 0.144 4.729 4.640 -0.092 0.000 0.206 12 D C 1.537 177.812 176.300 -0.042 0.000 0.963 12 D CA 1.349 55.307 54.000 -0.070 0.000 0.863 12 D CB 0.267 41.034 40.800 -0.056 0.000 0.973 12 D HN 0.229 nan 8.370 nan 0.000 0.501 13 G N -0.298 108.480 108.800 -0.037 0.000 2.512 13 G HA2 0.185 4.090 3.960 -0.092 0.000 0.181 13 G HA3 0.185 4.090 3.960 -0.092 0.000 0.181 13 G C -1.618 173.277 174.900 -0.008 0.000 1.173 13 G CA -0.718 44.371 45.100 -0.018 0.000 0.988 13 G HN 0.028 nan 8.290 nan 0.000 0.485 14 E N -0.210 119.991 120.200 0.001 0.000 2.275 14 E HA 0.664 4.959 4.350 -0.092 0.000 0.270 14 E C -1.256 175.352 176.600 0.014 0.000 0.882 14 E CA -0.615 55.790 56.400 0.009 0.000 0.758 14 E CB 2.255 31.960 29.700 0.007 0.000 1.195 14 E HN 0.379 nan 8.360 nan 0.000 0.419 15 S N 0.827 116.539 115.700 0.021 0.000 2.627 15 S HA 0.644 5.059 4.470 -0.092 0.000 0.283 15 S C -0.936 173.680 174.600 0.028 0.000 1.127 15 S CA -0.833 57.382 58.200 0.024 0.000 0.863 15 S CB 1.999 65.217 63.200 0.029 0.000 1.121 15 S HN 0.335 nan 8.310 nan 0.000 0.479 16 S N 1.415 117.132 115.700 0.028 0.000 2.557 16 S HA 0.716 5.131 4.470 -0.092 0.000 0.291 16 S C -0.672 173.949 174.600 0.034 0.000 1.116 16 S CA -0.724 57.496 58.200 0.032 0.000 0.992 16 S CB 0.744 63.962 63.200 0.029 0.000 1.028 16 S HN 0.655 nan 8.310 nan 0.000 0.484 17 I N -0.878 119.717 120.570 0.042 0.000 2.892 17 I HA 0.714 4.829 4.170 -0.092 0.000 0.306 17 I C -0.699 175.447 176.117 0.048 0.000 1.078 17 I CA -0.931 60.394 61.300 0.041 0.000 1.032 17 I CB 1.596 39.622 38.000 0.044 0.000 1.229 17 I HN 0.241 nan 8.210 nan 0.000 0.435 18 E N 2.595 122.819 120.200 0.039 0.000 2.249 18 E HA 0.367 4.662 4.350 -0.092 0.000 0.280 18 E C -1.399 175.227 176.600 0.044 0.000 1.016 18 E CA -0.275 56.148 56.400 0.038 0.000 0.830 18 E CB 1.868 31.577 29.700 0.016 0.000 1.081 18 E HN 0.731 nan 8.360 nan 0.000 0.395 19 C N 3.125 122.462 119.300 0.061 0.000 2.505 19 C HA 0.381 4.786 4.460 -0.092 0.000 0.342 19 C C 0.106 175.133 174.990 0.062 0.000 1.121 19 C CA -0.451 58.614 59.018 0.077 0.000 1.306 19 C CB 0.181 27.993 27.740 0.121 0.000 1.897 19 C HN 0.714 nan 8.230 nan 0.000 0.446 20 S N 3.460 119.172 115.700 0.020 0.000 2.576 20 S HA 0.052 4.467 4.470 -0.092 0.000 0.272 20 S C 1.104 175.723 174.600 0.032 0.000 1.352 20 S CA 0.246 58.426 58.200 -0.034 0.000 1.021 20 S CB 0.767 63.942 63.200 -0.042 0.000 0.887 20 S HN 0.926 nan 8.310 nan 0.000 0.542 21 D N 0.747 121.131 120.400 -0.026 0.000 2.351 21 D HA -0.148 4.437 4.640 -0.092 0.000 0.216 21 D C 0.593 176.829 176.300 -0.106 0.000 0.968 21 D CA 0.833 54.871 54.000 0.063 0.000 0.899 21 D CB -0.273 40.567 40.800 0.066 0.000 0.907 21 D HN 0.618 nan 8.370 nan 0.000 0.514 22 D N -0.856 119.464 120.400 -0.134 0.000 2.501 22 D HA 0.067 4.652 4.640 -0.092 0.000 0.226 22 D C -0.501 175.798 176.300 -0.001 0.000 1.198 22 D CA -0.493 53.341 54.000 -0.277 0.000 0.830 22 D CB -0.322 40.325 40.800 -0.255 0.000 1.014 22 D HN -0.126 nan 8.370 nan 0.000 0.496 23 T N 0.636 115.286 114.554 0.160 0.000 2.807 23 T HA 0.277 4.572 4.350 -0.092 0.000 0.279 23 T C -0.579 174.242 174.700 0.201 0.000 0.993 23 T CA -0.496 61.678 62.100 0.123 0.000 0.970 23 T CB 0.864 69.776 68.868 0.073 0.000 0.950 23 T HN -0.095 nan 8.240 nan 0.000 0.441 24 Y N 1.862 122.189 120.300 0.045 0.000 2.480 24 Y HA 0.166 4.673 4.550 -0.072 0.000 0.338 24 Y C 1.779 177.655 175.900 -0.040 0.000 1.220 24 Y CA -0.859 57.149 58.100 -0.153 0.000 1.430 24 Y CB -0.025 38.291 38.460 -0.240 0.000 1.311 24 Y HN 0.605 nan 8.280 nan 0.000 0.575 25 I N 1.288 121.945 120.570 0.145 0.000 2.208 25 I HA -0.313 3.802 4.170 -0.092 0.000 0.245 25 I C 2.191 178.346 176.117 0.063 0.000 1.097 25 I CA 1.156 62.512 61.300 0.094 0.000 1.363 25 I CB -0.216 37.824 38.000 0.068 0.000 1.051 25 I HN 0.635 nan 8.210 nan 0.000 0.413 26 L N 0.594 121.836 121.223 0.032 0.000 2.042 26 L HA -0.255 4.030 4.340 -0.092 0.000 0.210 26 L C 1.971 178.848 176.870 0.012 0.000 1.076 26 L CA 2.022 56.863 54.840 0.002 0.000 0.749 26 L CB -0.801 41.224 42.059 -0.057 0.000 0.893 26 L HN 0.205 nan 8.230 nan 0.000 0.432 27 D N -0.167 120.260 120.400 0.044 0.000 2.117 27 D HA -0.133 4.452 4.640 -0.092 0.000 0.198 27 D C 2.199 178.522 176.300 0.039 0.000 0.982 27 D CA 1.512 55.535 54.000 0.038 0.000 0.828 27 D CB -0.173 40.677 40.800 0.083 0.000 0.967 27 D HN 0.494 nan 8.370 nan 0.000 0.464 28 A N 1.161 124.017 122.820 0.059 0.000 1.940 28 A HA -0.106 4.159 4.320 -0.092 0.000 0.219 28 A C 2.314 179.924 177.584 0.043 0.000 1.176 28 A CA 2.316 54.384 52.037 0.052 0.000 0.631 28 A CB -0.618 18.422 19.000 0.068 0.000 0.814 28 A HN 0.250 nan 8.150 nan 0.000 0.446 29 A N -0.257 122.590 122.820 0.045 0.000 1.898 29 A HA -0.132 4.133 4.320 -0.092 0.000 0.216 29 A C 1.898 179.506 177.584 0.040 0.000 1.181 29 A CA 1.526 53.590 52.037 0.045 0.000 0.620 29 A CB -0.511 18.519 19.000 0.050 0.000 0.819 29 A HN 0.628 nan 8.150 nan 0.000 0.442 30 E N -0.087 120.131 120.200 0.030 0.000 2.110 30 E HA -0.211 4.084 4.350 -0.092 0.000 0.193 30 E C 1.944 178.557 176.600 0.022 0.000 0.988 30 E CA 1.347 57.762 56.400 0.025 0.000 0.804 30 E CB -0.204 29.495 29.700 -0.001 0.000 0.745 30 E HN 0.721 nan 8.360 nan 0.000 0.458 31 E N 0.516 120.728 120.200 0.020 0.000 2.110 31 E HA -0.185 4.110 4.350 -0.092 0.000 0.193 31 E C 2.061 178.674 176.600 0.020 0.000 0.988 31 E CA 0.907 57.318 56.400 0.018 0.000 0.804 31 E CB -0.111 29.600 29.700 0.017 0.000 0.745 31 E HN 0.233 nan 8.360 nan 0.000 0.458 32 A N 0.093 122.928 122.820 0.026 0.000 2.015 32 A HA 0.056 4.321 4.320 -0.092 0.000 0.219 32 A C 1.926 179.525 177.584 0.026 0.000 1.163 32 A CA 1.467 53.520 52.037 0.026 0.000 0.646 32 A CB -0.196 18.822 19.000 0.030 0.000 0.806 32 A HN 0.401 nan 8.150 nan 0.000 0.448 33 G N -2.333 106.485 108.800 0.030 0.000 2.205 33 G HA2 -0.117 3.788 3.960 -0.092 0.000 0.180 33 G HA3 -0.117 3.788 3.960 -0.092 0.000 0.180 33 G C 0.071 174.995 174.900 0.040 0.000 1.004 33 G CA -0.046 45.073 45.100 0.032 0.000 0.670 33 G HN 0.376 nan 8.290 nan 0.000 0.496 34 L N 0.667 121.918 121.223 0.047 0.000 2.466 34 L HA 0.597 4.882 4.340 -0.092 0.000 0.257 34 L C 0.183 177.098 176.870 0.074 0.000 1.189 34 L CA -0.452 54.425 54.840 0.060 0.000 0.813 34 L CB 0.673 42.772 42.059 0.067 0.000 1.118 34 L HN 0.086 nan 8.230 nan 0.000 0.471 35 D N 1.815 122.269 120.400 0.091 0.000 2.432 35 D HA 0.396 4.981 4.640 -0.092 0.000 0.265 35 D C -0.800 175.570 176.300 0.116 0.000 1.160 35 D CA -0.234 53.827 54.000 0.102 0.000 0.911 35 D CB 0.386 41.237 40.800 0.086 0.000 1.052 35 D HN 0.245 nan 8.370 nan 0.000 0.508 36 L N 3.298 124.574 121.223 0.090 0.000 2.360 36 L HA 0.576 4.861 4.340 -0.092 0.000 0.271 36 L C -1.737 175.104 176.870 -0.049 0.000 1.057 36 L CA -1.876 52.951 54.840 -0.021 0.000 0.803 36 L CB 1.331 43.390 42.059 -0.001 0.000 1.207 36 L HN 0.232 nan 8.230 nan 0.000 0.445 37 P HA 0.235 nan 4.420 nan 0.000 0.274 37 P C -1.592 175.663 177.300 -0.075 0.000 1.231 37 P CA 0.113 63.075 63.100 -0.230 0.000 0.790 37 P CB 0.786 32.302 31.700 -0.306 0.000 0.951 38 Y N -2.612 117.615 120.300 -0.121 0.000 2.702 38 Y HA 0.594 5.090 4.550 -0.089 0.000 0.336 38 Y C -0.238 175.602 175.900 -0.099 0.000 1.203 38 Y CA -0.829 57.202 58.100 -0.115 0.000 1.072 38 Y CB 0.031 38.431 38.460 -0.101 0.000 1.327 38 Y HN 0.288 nan 8.280 nan 0.000 0.456 39 S N -0.496 115.269 115.700 0.108 0.000 4.238 39 S HA 0.025 4.440 4.470 -0.092 0.000 0.167 39 S C 1.487 176.159 174.600 0.120 0.000 0.921 39 S CA 0.540 58.770 58.200 0.050 0.000 1.128 39 S CB -0.688 62.474 63.200 -0.064 0.000 1.636 39 S HN 1.192 nan 8.310 nan 0.000 0.753 40 C N 3.180 122.492 119.300 0.020 0.000 2.432 40 C HA 0.346 4.751 4.460 -0.092 0.000 0.280 40 C C 1.250 176.232 174.990 -0.013 0.000 1.353 40 C CA 0.536 59.552 59.018 -0.003 0.000 1.766 40 C CB -1.731 25.986 27.740 -0.038 0.000 1.924 40 C HN 0.762 nan 8.230 nan 0.000 0.509 41 R N 0.011 120.495 120.500 -0.026 0.000 3.610 41 R HA -0.221 4.064 4.340 -0.092 0.000 0.274 41 R C 0.603 176.821 176.300 -0.136 0.000 1.123 41 R CA 0.626 56.660 56.100 -0.110 0.000 0.747 41 R CB -2.110 28.101 30.300 -0.148 0.000 1.149 41 R HN 0.873 nan 8.270 nan 0.000 0.471 42 A N -0.749 122.006 122.820 -0.109 0.000 2.661 42 A HA 0.529 4.795 4.320 -0.092 0.000 0.278 42 A C 1.306 178.840 177.584 -0.083 0.000 1.090 42 A CA 0.576 52.558 52.037 -0.092 0.000 0.969 42 A CB 0.836 19.812 19.000 -0.041 0.000 1.240 42 A HN 0.804 nan 8.150 nan 0.000 0.578 43 G N -1.299 107.438 108.800 -0.105 0.000 2.148 43 G HA2 0.004 3.909 3.960 -0.092 0.000 0.254 43 G HA3 0.004 3.909 3.960 -0.092 0.000 0.254 43 G C 0.812 175.720 174.900 0.012 0.000 0.981 43 G CA 0.558 45.620 45.100 -0.064 0.000 0.670 43 G HN 1.706 nan 8.290 nan 0.000 0.528 44 A N -1.044 121.775 122.820 -0.001 0.000 2.503 44 A HA 0.674 4.939 4.320 -0.092 0.000 0.263 44 A C 1.266 178.858 177.584 0.014 0.000 1.258 44 A CA 1.424 53.505 52.037 0.073 0.000 0.936 44 A CB -0.444 18.585 19.000 0.049 0.000 1.070 44 A HN 2.029 nan 8.150 nan 0.000 0.522 45 C N -2.863 116.272 119.300 -0.274 0.000 3.275 45 C HA 0.807 5.212 4.460 -0.092 0.000 0.373 45 C C 1.065 175.367 174.990 -1.147 0.000 1.934 45 C CA 0.396 58.925 59.018 -0.816 0.000 1.228 45 C CB 1.088 28.585 27.740 -0.406 0.000 2.317 45 C HN 0.564 nan 8.230 nan 0.000 0.437 46 S N -1.195 113.911 115.700 -0.990 0.000 2.701 46 S HA 0.143 4.558 4.470 -0.092 0.000 0.242 46 S C 0.870 175.300 174.600 -0.283 0.000 1.025 46 S CA 0.696 58.550 58.200 -0.576 0.000 1.016 46 S CB -0.431 62.493 63.200 -0.459 0.000 0.977 46 S HN 0.889 nan 8.310 nan 0.000 0.546 47 T N 2.414 116.810 114.554 -0.263 0.000 2.699 47 T HA -0.156 4.139 4.350 -0.092 0.000 0.268 47 T C 1.903 176.522 174.700 -0.135 0.000 1.036 47 T CA 1.831 63.827 62.100 -0.174 0.000 1.147 47 T CB -0.868 67.907 68.868 -0.156 0.000 0.862 47 T HN 0.889 nan 8.240 nan 0.000 0.446 48 C N 1.779 121.011 119.300 -0.112 0.000 2.625 48 C HA 0.793 5.199 4.460 -0.092 0.000 0.285 48 C C 1.223 176.181 174.990 -0.053 0.000 1.279 48 C CA -1.723 57.249 59.018 -0.076 0.000 1.698 48 C CB -1.928 25.783 27.740 -0.050 0.000 1.821 48 C HN 0.464 nan 8.230 nan 0.000 0.600 49 A N 1.043 123.839 122.820 -0.040 0.000 2.540 49 A HA 0.539 4.804 4.320 -0.092 0.000 0.239 49 A C 0.730 178.364 177.584 0.084 0.000 1.061 49 A CA 1.021 53.082 52.037 0.040 0.000 0.758 49 A CB -0.319 18.709 19.000 0.048 0.000 0.991 49 A HN 1.114 nan 8.150 nan 0.000 0.502 50 G N 0.633 109.507 108.800 0.123 0.000 2.730 50 G HA2 0.589 4.494 3.960 -0.092 0.000 0.289 50 G HA3 0.589 4.494 3.960 -0.092 0.000 0.289 50 G C -1.001 173.950 174.900 0.084 0.000 1.341 50 G CA -0.672 44.490 45.100 0.103 0.000 0.932 50 G HN 0.777 nan 8.290 nan 0.000 0.481 51 K N 0.551 120.934 120.400 -0.029 0.000 2.502 51 K HA 0.447 4.712 4.320 -0.092 0.000 0.254 51 K C -1.006 175.508 176.600 -0.143 0.000 0.947 51 K CA -0.744 55.402 56.287 -0.234 0.000 0.834 51 K CB 1.960 34.219 32.500 -0.400 0.000 1.112 51 K HN 0.430 nan 8.250 nan 0.000 0.427 52 I N 4.524 125.012 120.570 -0.136 0.000 2.471 52 I HA 0.008 4.123 4.170 -0.092 0.000 0.286 52 I C 1.012 177.072 176.117 -0.094 0.000 1.079 52 I CA 0.452 61.701 61.300 -0.084 0.000 1.398 52 I CB 1.118 39.085 38.000 -0.055 0.000 1.403 52 I HN 0.866 nan 8.210 nan 0.000 0.530 53 T N 3.395 117.910 114.554 -0.065 0.000 2.969 53 T HA 0.546 4.841 4.350 -0.092 0.000 0.250 53 T C 0.327 175.002 174.700 -0.041 0.000 1.021 53 T CA 0.240 62.305 62.100 -0.057 0.000 1.003 53 T CB 0.316 69.156 68.868 -0.046 0.000 1.040 53 T HN 0.623 nan 8.240 nan 0.000 0.492 54 A N -0.228 122.570 122.820 -0.036 0.000 2.549 54 A HA 0.824 5.089 4.320 -0.092 0.000 0.297 54 A C 0.435 177.996 177.584 -0.038 0.000 1.061 54 A CA -0.206 51.812 52.037 -0.032 0.000 0.690 54 A CB 0.948 19.935 19.000 -0.023 0.000 1.287 54 A HN 1.480 nan 8.150 nan 0.000 0.402 55 G N 0.183 108.956 108.800 -0.045 0.000 2.725 55 G HA2 0.435 4.340 3.960 -0.092 0.000 0.220 55 G HA3 0.435 4.340 3.960 -0.092 0.000 0.220 55 G C -0.040 174.820 174.900 -0.065 0.000 1.357 55 G CA 0.315 45.375 45.100 -0.066 0.000 0.866 55 G HN 2.627 nan 8.290 nan 0.000 0.548 56 S N -1.860 113.787 115.700 -0.088 0.000 2.588 56 S HA 0.933 5.348 4.470 -0.092 0.000 0.275 56 S C -0.240 174.326 174.600 -0.056 0.000 1.130 56 S CA 0.231 58.393 58.200 -0.063 0.000 0.855 56 S CB 1.902 65.064 63.200 -0.064 0.000 1.116 56 S HN 2.407 nan 8.310 nan 0.000 0.472 57 V N -1.629 118.280 119.914 -0.010 0.000 3.126 57 V HA 0.832 4.897 4.120 -0.092 0.000 0.314 57 V C -1.435 174.700 176.094 0.068 0.000 1.138 57 V CA -0.841 61.480 62.300 0.036 0.000 1.034 57 V CB 1.821 33.675 31.823 0.053 0.000 1.075 57 V HN 0.983 nan 8.190 nan 0.000 0.442 58 D N 1.727 122.212 120.400 0.140 0.000 2.460 58 D HA 0.335 4.920 4.640 -0.092 0.000 0.232 58 D C 0.127 176.545 176.300 0.196 0.000 1.079 58 D CA -0.215 53.889 54.000 0.173 0.000 0.864 58 D CB 1.393 42.328 40.800 0.226 0.000 1.048 58 D HN 0.836 nan 8.370 nan 0.000 0.523 59 Q N 2.013 121.883 119.800 0.116 0.000 2.302 59 Q HA 0.163 4.448 4.340 -0.092 0.000 0.332 59 Q C 0.645 176.692 176.000 0.077 0.000 0.913 59 Q CA -0.443 55.406 55.803 0.077 0.000 1.098 59 Q CB 0.367 29.128 28.738 0.038 0.000 1.236 59 Q HN 0.263 nan 8.270 nan 0.000 0.436 60 S N -0.117 115.652 115.700 0.114 0.000 2.419 60 S HA -0.187 4.228 4.470 -0.092 0.000 0.235 60 S C 0.976 175.622 174.600 0.078 0.000 1.019 60 S CA 1.420 59.676 58.200 0.094 0.000 0.982 60 S CB -0.115 63.150 63.200 0.108 0.000 0.789 60 S HN 0.430 nan 8.310 nan 0.000 0.490 61 D N 1.485 121.933 120.400 0.080 0.000 2.340 61 D HA 0.094 4.679 4.640 -0.092 0.000 0.220 61 D C 0.693 177.001 176.300 0.014 0.000 1.039 61 D CA 0.203 54.233 54.000 0.050 0.000 0.866 61 D CB -0.126 40.711 40.800 0.062 0.000 0.913 61 D HN 0.834 nan 8.370 nan 0.000 0.523 62 Q N 0.519 120.327 119.800 0.014 0.000 2.364 62 Q HA 0.179 4.464 4.340 -0.092 0.000 0.267 62 Q C 0.481 176.508 176.000 0.045 0.000 0.999 62 Q CA 0.156 55.972 55.803 0.021 0.000 0.886 62 Q CB 0.975 29.732 28.738 0.032 0.000 1.243 62 Q HN -0.095 nan 8.270 nan 0.000 0.415 63 S N 1.391 117.133 115.700 0.070 0.000 3.053 63 S HA 0.213 4.628 4.470 -0.092 0.000 0.255 63 S C 0.039 174.698 174.600 0.098 0.000 0.976 63 S CA -0.481 57.759 58.200 0.066 0.000 1.159 63 S CB -0.369 62.861 63.200 0.051 0.000 1.110 63 S HN 0.625 nan 8.310 nan 0.000 0.633 64 F N 2.119 122.059 119.950 -0.017 0.000 2.553 64 F HA 0.544 5.015 4.527 -0.093 0.000 0.282 64 F C 0.256 176.044 175.800 -0.019 0.000 1.089 64 F CA -0.262 57.726 58.000 -0.020 0.000 1.411 64 F CB 0.241 39.224 39.000 -0.027 0.000 1.125 64 F HN 0.084 nan 8.300 nan 0.000 0.610 65 L N 2.311 123.590 121.223 0.094 0.000 2.367 65 L HA 0.191 4.476 4.340 -0.092 0.000 0.275 65 L C -0.198 176.646 176.870 -0.043 0.000 1.129 65 L CA -0.796 54.064 54.840 0.034 0.000 0.839 65 L CB 0.251 42.380 42.059 0.118 0.000 1.133 65 L HN 0.208 nan 8.230 nan 0.000 0.453 66 D N 0.540 120.893 120.400 -0.078 0.000 2.411 66 D HA 0.031 4.616 4.640 -0.092 0.000 0.251 66 D C 0.389 176.683 176.300 -0.010 0.000 1.201 66 D CA -0.522 53.443 54.000 -0.060 0.000 0.996 66 D CB 0.695 41.444 40.800 -0.085 0.000 1.101 66 D HN 0.361 nan 8.370 nan 0.000 0.504 67 D N -0.654 119.741 120.400 -0.008 0.000 2.144 67 D HA -0.125 4.460 4.640 -0.092 0.000 0.199 67 D C 1.181 177.495 176.300 0.023 0.000 0.984 67 D CA 0.993 54.998 54.000 0.009 0.000 0.834 67 D CB -0.146 40.655 40.800 0.003 0.000 0.955 67 D HN 0.415 nan 8.370 nan 0.000 0.465 68 D N 0.529 120.940 120.400 0.019 0.000 2.123 68 D HA -0.094 4.491 4.640 -0.092 0.000 0.200 68 D C 2.084 178.428 176.300 0.073 0.000 0.976 68 D CA 0.642 54.663 54.000 0.034 0.000 0.831 68 D CB -0.179 40.633 40.800 0.020 0.000 0.974 68 D HN 0.310 nan 8.370 nan 0.000 0.469 69 Q N 0.147 119.991 119.800 0.073 0.000 2.124 69 Q HA -0.076 4.209 4.340 -0.092 0.000 0.202 69 Q C 2.412 178.551 176.000 0.232 0.000 0.977 69 Q CA 0.735 56.632 55.803 0.155 0.000 0.850 69 Q CB 0.024 28.793 28.738 0.052 0.000 0.901 69 Q HN 0.327 nan 8.270 nan 0.000 0.429 70 I N 0.424 121.071 120.570 0.128 0.000 2.179 70 I HA -0.275 3.840 4.170 -0.092 0.000 0.242 70 I C 2.408 178.568 176.117 0.071 0.000 1.088 70 I CA 1.169 62.529 61.300 0.100 0.000 1.357 70 I CB -0.162 37.876 38.000 0.063 0.000 1.051 70 I HN 0.199 nan 8.210 nan 0.000 0.409 71 E N 1.650 121.886 120.200 0.060 0.000 2.097 71 E HA -0.242 4.053 4.350 -0.092 0.000 0.196 71 E C 1.999 178.618 176.600 0.032 0.000 1.000 71 E CA 1.831 58.253 56.400 0.038 0.000 0.804 71 E CB -0.227 29.494 29.700 0.035 0.000 0.740 71 E HN 0.432 nan 8.360 nan 0.000 0.454 72 A N -0.841 122.022 122.820 0.072 0.000 2.216 72 A HA 0.233 4.498 4.320 -0.092 0.000 0.214 72 A C 1.798 179.308 177.584 -0.123 0.000 1.160 72 A CA 1.230 53.296 52.037 0.048 0.000 0.725 72 A CB -0.754 18.372 19.000 0.211 0.000 0.784 72 A HN 0.639 nan 8.150 nan 0.000 0.472 73 G N -3.010 105.726 108.800 -0.106 0.000 2.159 73 G HA2 -0.243 3.662 3.960 -0.092 0.000 0.227 73 G HA3 -0.243 3.662 3.960 -0.092 0.000 0.227 73 G C -0.068 174.668 174.900 -0.273 0.000 0.986 73 G CA 0.011 44.993 45.100 -0.197 0.000 0.651 73 G HN 0.377 nan 8.290 nan 0.000 0.523 74 Y N 0.367 120.679 120.300 0.021 0.000 2.425 74 Y HA 0.432 4.927 4.550 -0.092 0.000 0.331 74 Y C 1.038 176.952 175.900 0.024 0.000 1.157 74 Y CA 0.243 58.359 58.100 0.026 0.000 1.372 74 Y CB 1.285 39.768 38.460 0.038 0.000 1.253 74 Y HN 0.563 nan 8.280 nan 0.000 0.536 75 V N 1.802 121.807 119.914 0.153 0.000 2.962 75 V HA 0.549 4.614 4.120 -0.092 0.000 0.313 75 V C -0.979 175.158 176.094 0.071 0.000 1.099 75 V CA -1.381 60.970 62.300 0.085 0.000 0.971 75 V CB 2.227 34.071 31.823 0.035 0.000 1.028 75 V HN 0.594 nan 8.190 nan 0.000 0.430 76 L N 3.369 124.609 121.223 0.027 0.000 2.272 76 L HA 0.320 4.605 4.340 -0.092 0.000 0.284 76 L C 1.772 178.601 176.870 -0.069 0.000 1.045 76 L CA -0.002 54.827 54.840 -0.018 0.000 0.842 76 L CB 1.624 43.666 42.059 -0.028 0.000 1.224 76 L HN 1.070 nan 8.230 nan 0.000 0.430 77 T N -3.047 111.475 114.554 -0.054 0.000 2.897 77 T HA -0.201 4.094 4.350 -0.092 0.000 0.271 77 T C 1.736 176.352 174.700 -0.140 0.000 1.084 77 T CA 1.170 63.231 62.100 -0.063 0.000 1.123 77 T CB -0.521 68.330 68.868 -0.027 0.000 0.865 77 T HN 0.825 nan 8.240 nan 0.000 0.496 78 C N 1.407 120.585 119.300 -0.203 0.000 2.481 78 C HA 0.390 4.795 4.460 -0.092 0.000 0.275 78 C C 2.003 176.519 174.990 -0.790 0.000 1.419 78 C CA -0.024 58.785 59.018 -0.349 0.000 1.773 78 C CB -1.496 26.086 27.740 -0.262 0.000 1.862 78 C HN 0.569 nan 8.230 nan 0.000 0.530 79 V N -2.173 117.329 119.914 -0.687 0.000 3.166 79 V HA 0.670 4.736 4.120 -0.092 0.000 0.332 79 V C 0.548 176.391 176.094 -0.419 0.000 1.434 79 V CA 0.309 62.051 62.300 -0.929 0.000 1.121 79 V CB -0.989 30.544 31.823 -0.484 0.000 1.062 79 V HN 0.554 nan 8.190 nan 0.000 0.489 80 A N 0.350 123.028 122.820 -0.236 0.000 2.260 80 A HA 0.820 5.085 4.320 -0.092 0.000 0.314 80 A C -0.972 176.641 177.584 0.049 0.000 1.257 80 A CA -0.455 51.559 52.037 -0.037 0.000 0.871 80 A CB 0.366 19.362 19.000 -0.008 0.000 1.166 80 A HN 0.476 nan 8.150 nan 0.000 0.522 81 Y N 3.300 123.731 120.300 0.219 0.000 2.352 81 Y HA 0.440 4.963 4.550 -0.045 0.000 0.326 81 Y C -1.799 174.166 175.900 0.108 0.000 1.166 81 Y CA -2.228 55.969 58.100 0.161 0.000 1.182 81 Y CB 1.552 40.075 38.460 0.105 0.000 1.216 81 Y HN 0.506 nan 8.280 nan 0.000 0.474 82 P HA 0.060 nan 4.420 nan 0.000 0.275 82 P C 0.068 177.410 177.300 0.071 0.000 1.227 82 P CA -0.240 62.948 63.100 0.146 0.000 0.781 82 P CB 1.404 33.230 31.700 0.211 0.000 0.906 83 T N -2.122 112.333 114.554 -0.164 0.000 3.040 83 T HA 0.269 4.564 4.350 -0.092 0.000 0.266 83 T C 0.578 174.832 174.700 -0.744 0.000 1.005 83 T CA -0.127 61.808 62.100 -0.275 0.000 0.906 83 T CB -0.311 68.508 68.868 -0.082 0.000 1.082 83 T HN 0.604 nan 8.240 nan 0.000 0.531 84 S N -0.137 114.970 115.700 -0.989 0.000 2.672 84 S HA 0.523 4.938 4.470 -0.092 0.000 0.271 84 S C -2.013 172.184 174.600 -0.671 0.000 1.171 84 S CA -1.013 56.599 58.200 -0.980 0.000 0.817 84 S CB 0.889 63.871 63.200 -0.363 0.000 1.150 84 S HN 0.008 nan 8.310 nan 0.000 0.478 85 D N 1.152 121.421 120.400 -0.218 0.000 2.455 85 D HA 0.463 5.048 4.640 -0.092 0.000 0.241 85 D C 0.344 176.613 176.300 -0.051 0.000 1.138 85 D CA 0.292 54.291 54.000 -0.003 0.000 0.877 85 D CB 0.339 41.175 40.800 0.059 0.000 1.187 85 D HN 0.929 nan 8.370 nan 0.000 0.451 86 C N -0.497 118.796 119.300 -0.012 0.000 3.291 86 C HA 0.798 5.203 4.460 -0.092 0.000 0.316 86 C C -0.478 174.513 174.990 0.002 0.000 1.391 86 C CA -0.783 58.223 59.018 -0.020 0.000 1.394 86 C CB 1.562 29.282 27.740 -0.034 0.000 1.744 86 C HN 0.468 nan 8.230 nan 0.000 0.461 87 T N 1.631 116.181 114.554 -0.006 0.000 2.841 87 T HA 0.692 4.987 4.350 -0.092 0.000 0.285 87 T C -0.846 173.850 174.700 -0.006 0.000 0.991 87 T CA -0.047 62.053 62.100 -0.000 0.000 0.966 87 T CB 0.774 69.639 68.868 -0.005 0.000 0.962 87 T HN 0.639 nan 8.240 nan 0.000 0.438 88 I N 2.627 123.201 120.570 0.006 0.000 2.499 88 I HA 0.306 4.421 4.170 -0.092 0.000 0.288 88 I C -0.012 176.117 176.117 0.019 0.000 1.048 88 I CA -0.768 60.534 61.300 0.005 0.000 1.062 88 I CB 2.252 40.261 38.000 0.015 0.000 1.238 88 I HN 0.502 nan 8.210 nan 0.000 0.426 89 E N 4.782 124.989 120.200 0.011 0.000 2.229 89 E HA 0.283 4.578 4.350 -0.092 0.000 0.283 89 E C -0.133 176.511 176.600 0.075 0.000 1.030 89 E CA -0.364 56.057 56.400 0.035 0.000 0.836 89 E CB 1.339 31.049 29.700 0.016 0.000 1.068 89 E HN 0.624 nan 8.360 nan 0.000 0.401 90 T N -0.187 114.443 114.554 0.127 0.000 2.897 90 T HA 0.230 4.525 4.350 -0.092 0.000 0.278 90 T C 0.058 174.934 174.700 0.293 0.000 0.981 90 T CA -0.674 61.542 62.100 0.192 0.000 0.973 90 T CB 0.493 69.526 68.868 0.275 0.000 1.092 90 T HN 0.709 nan 8.240 nan 0.000 0.543 91 H N -1.103 117.987 119.070 0.033 0.000 2.826 91 H HA -0.068 4.433 4.556 -0.092 0.000 0.306 91 H C 0.274 175.627 175.328 0.040 0.000 1.235 91 H CA 0.579 56.642 56.048 0.025 0.000 1.150 91 H CB -1.559 28.212 29.762 0.015 0.000 1.409 91 H HN 0.417 nan 8.280 nan 0.000 0.420 92 K N 0.290 120.778 120.400 0.146 0.000 2.387 92 K HA 0.061 4.326 4.320 -0.092 0.000 0.198 92 K C 1.778 178.437 176.600 0.099 0.000 1.022 92 K CA 0.504 56.892 56.287 0.168 0.000 1.128 92 K CB 0.420 33.093 32.500 0.288 0.000 0.853 92 K HN 0.663 nan 8.250 nan 0.000 0.523 93 E N 2.157 122.379 120.200 0.037 0.000 2.086 93 E HA -0.276 4.019 4.350 -0.092 0.000 0.200 93 E C 1.385 177.969 176.600 -0.027 0.000 1.012 93 E CA 2.076 58.463 56.400 -0.022 0.000 0.812 93 E CB 0.146 29.815 29.700 -0.050 0.000 0.743 93 E HN 0.503 nan 8.360 nan 0.000 0.453 94 E N 0.135 120.335 120.200 0.001 0.000 2.209 94 E HA -0.236 4.059 4.350 -0.092 0.000 0.196 94 E C 1.480 178.073 176.600 -0.011 0.000 0.993 94 E CA 1.438 57.837 56.400 -0.001 0.000 0.819 94 E CB -0.204 29.505 29.700 0.016 0.000 0.745 94 E HN 0.288 nan 8.360 nan 0.000 0.477 95 D N 1.066 121.461 120.400 -0.009 0.000 2.182 95 D HA -0.040 4.545 4.640 -0.092 0.000 0.201 95 D C 1.014 177.227 176.300 -0.145 0.000 0.986 95 D CA 0.777 54.754 54.000 -0.037 0.000 0.847 95 D CB -0.078 40.740 40.800 0.030 0.000 0.942 95 D HN 0.225 nan 8.370 nan 0.000 0.467 96 L N 0.000 121.111 121.223 -0.187 0.000 2.949 96 L HA 0.000 4.285 4.340 -0.092 0.000 0.249 96 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 96 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502