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 1hxr_1_A DATA FIRST_RESID 9 DATA SEQUENCE ELVSAEGRNR KAVLCQRCGS RVLQPGTALF SRRQLFLPSM RKKPXXXXXX DATA SEQUENCE XXDGDVLEEH WLVNDMFIFE NVGFTKDVGN VKFLVCADCE IGPIGWHCLD DATA SEQUENCE DKNSFYVALE RVSHE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.588 176.600 -0.021 0.000 1.382 9 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 9 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 10 L N 0.125 121.334 121.223 -0.024 0.000 2.500 10 L HA 0.429 4.770 4.340 0.001 0.000 0.219 10 L C 0.177 177.152 176.870 0.176 0.000 1.057 10 L CA 0.164 55.033 54.840 0.049 0.000 0.854 10 L CB 0.880 42.946 42.059 0.011 0.000 1.078 10 L HN -0.133 nan 8.230 nan 0.000 0.480 11 V N 0.687 120.647 119.914 0.076 0.000 2.427 11 V HA 0.266 4.387 4.120 0.001 0.000 0.286 11 V C 0.472 176.597 176.094 0.052 0.000 1.034 11 V CA -0.676 61.690 62.300 0.110 0.000 0.893 11 V CB 1.413 33.179 31.823 -0.095 0.000 0.982 11 V HN 0.310 nan 8.190 nan 0.000 0.452 12 S N 4.114 119.861 115.700 0.079 0.000 2.655 12 S HA 0.543 5.014 4.470 0.001 0.000 0.265 12 S C 1.423 176.047 174.600 0.039 0.000 1.240 12 S CA 0.077 58.303 58.200 0.043 0.000 0.986 12 S CB 1.489 64.711 63.200 0.037 0.000 0.985 12 S HN 1.080 nan 8.310 nan 0.000 0.562 13 A N 0.486 123.321 122.820 0.026 0.000 1.978 13 A HA 0.084 4.405 4.320 0.001 0.000 0.220 13 A C 2.213 179.819 177.584 0.037 0.000 1.170 13 A CA 1.893 53.944 52.037 0.024 0.000 0.636 13 A CB -1.789 17.221 19.000 0.016 0.000 0.810 13 A HN 1.228 nan 8.150 nan 0.000 0.448 14 E N -1.568 118.659 120.200 0.044 0.000 2.489 14 E HA 0.347 4.698 4.350 0.001 0.000 0.193 14 E C 1.526 178.177 176.600 0.085 0.000 1.057 14 E CA 1.037 57.469 56.400 0.054 0.000 0.866 14 E CB -1.178 28.547 29.700 0.042 0.000 0.916 14 E HN 1.962 nan 8.360 nan 0.000 0.500 15 G N 0.614 109.478 108.800 0.106 0.000 2.136 15 G HA2 -0.221 3.740 3.960 0.001 0.000 0.242 15 G HA3 -0.221 3.740 3.960 0.001 0.000 0.242 15 G C 0.524 175.574 174.900 0.250 0.000 0.989 15 G CA 0.294 45.500 45.100 0.177 0.000 0.682 15 G HN 0.428 nan 8.290 nan 0.000 0.522 16 R N 0.341 120.948 120.500 0.178 0.000 2.608 16 R HA 0.402 4.743 4.340 0.001 0.000 0.255 16 R C 0.509 176.879 176.300 0.116 0.000 1.086 16 R CA -0.722 55.469 56.100 0.150 0.000 1.125 16 R CB 0.074 30.399 30.300 0.042 0.000 1.193 16 R HN 0.503 nan 8.270 nan 0.000 0.553 17 N N 0.495 119.093 118.700 -0.171 0.000 2.411 17 N HA 0.040 4.781 4.740 0.001 0.000 0.259 17 N C 0.777 176.148 175.510 -0.231 0.000 1.103 17 N CA -0.027 52.695 53.050 -0.546 0.000 0.954 17 N CB 0.920 38.583 38.487 -1.374 0.000 1.085 17 N HN 0.567 nan 8.380 nan 0.000 0.485 18 R N 2.784 123.230 120.500 -0.090 0.000 2.148 18 R HA -0.015 4.326 4.340 0.001 0.000 0.223 18 R C 0.776 177.045 176.300 -0.052 0.000 1.088 18 R CA 1.037 57.110 56.100 -0.045 0.000 0.985 18 R CB -0.540 29.758 30.300 -0.004 0.000 0.880 18 R HN 0.689 nan 8.270 nan 0.000 0.451 19 K N -1.088 119.279 120.400 -0.055 0.000 2.295 19 K HA 0.710 5.031 4.320 0.001 0.000 0.239 19 K C -0.601 175.969 176.600 -0.049 0.000 0.991 19 K CA -0.432 55.849 56.287 -0.010 0.000 0.845 19 K CB 2.115 34.662 32.500 0.078 0.000 1.197 19 K HN 0.290 nan 8.250 nan 0.000 0.441 20 A N 0.976 123.780 122.820 -0.028 0.000 2.407 20 A HA 0.340 4.661 4.320 0.001 0.000 0.248 20 A C -0.291 177.254 177.584 -0.064 0.000 1.082 20 A CA -0.384 51.616 52.037 -0.063 0.000 0.785 20 A CB 0.287 19.263 19.000 -0.040 0.000 1.020 20 A HN 0.360 nan 8.150 nan 0.000 0.489 21 V N 2.884 122.724 119.914 -0.124 0.000 2.398 21 V HA 0.571 4.692 4.120 0.001 0.000 0.286 21 V C -0.067 175.967 176.094 -0.100 0.000 1.026 21 V CA -0.198 61.998 62.300 -0.172 0.000 0.868 21 V CB 0.523 32.255 31.823 -0.152 0.000 0.982 21 V HN 0.831 nan 8.190 nan 0.000 0.443 22 L N 2.571 123.723 121.223 -0.119 0.000 2.359 22 L HA 0.761 5.102 4.340 0.001 0.000 0.256 22 L C -0.165 176.675 176.870 -0.050 0.000 1.026 22 L CA -0.671 54.133 54.840 -0.060 0.000 0.828 22 L CB 1.672 43.706 42.059 -0.041 0.000 1.406 22 L HN 0.599 nan 8.230 nan 0.000 0.413 23 C N 1.759 121.041 119.300 -0.030 0.000 2.648 23 C HA 0.150 4.611 4.460 0.001 0.000 0.415 23 C C 1.652 176.631 174.990 -0.017 0.000 1.366 23 C CA 0.186 59.190 59.018 -0.023 0.000 1.756 23 C CB 0.168 27.894 27.740 -0.024 0.000 2.549 23 C HN 1.043 nan 8.230 nan 0.000 0.597 24 Q N 4.242 124.036 119.800 -0.010 0.000 2.378 24 Q HA -0.021 4.320 4.340 0.001 0.000 0.205 24 Q C 1.588 177.587 176.000 -0.002 0.000 0.954 24 Q CA 0.864 56.666 55.803 -0.001 0.000 0.901 24 Q CB -0.028 28.715 28.738 0.009 0.000 0.981 24 Q HN 0.731 nan 8.270 nan 0.000 0.483 25 R N 0.624 121.120 120.500 -0.007 0.000 2.112 25 R HA 0.055 4.396 4.340 0.001 0.000 0.216 25 R C 2.102 178.398 176.300 -0.008 0.000 1.080 25 R CA 1.365 57.460 56.100 -0.007 0.000 0.996 25 R CB -0.222 30.072 30.300 -0.011 0.000 0.902 25 R HN 0.577 nan 8.270 nan 0.000 0.449 26 C N -3.265 116.029 119.300 -0.010 0.000 3.724 26 C HA 0.561 5.022 4.460 0.001 0.000 0.327 26 C C 1.394 176.378 174.990 -0.010 0.000 1.490 26 C CA 0.193 59.205 59.018 -0.010 0.000 1.825 26 C CB 0.513 28.245 27.740 -0.012 0.000 2.613 26 C HN 0.577 nan 8.230 nan 0.000 0.692 27 G N 1.615 110.409 108.800 -0.011 0.000 2.157 27 G HA2 -0.218 3.743 3.960 0.001 0.000 0.248 27 G HA3 -0.218 3.743 3.960 0.001 0.000 0.248 27 G C 0.163 175.054 174.900 -0.014 0.000 0.979 27 G CA 0.573 45.667 45.100 -0.011 0.000 0.650 27 G HN 1.211 nan 8.290 nan 0.000 0.529 28 S N -0.209 115.480 115.700 -0.017 0.000 2.563 28 S HA 0.319 4.790 4.470 0.001 0.000 0.294 28 S C 0.945 175.534 174.600 -0.018 0.000 1.279 28 S CA 0.193 58.382 58.200 -0.019 0.000 1.069 28 S CB 0.440 63.624 63.200 -0.026 0.000 0.828 28 S HN 0.758 nan 8.310 nan 0.000 0.497 29 R N 4.632 125.123 120.500 -0.014 0.000 2.291 29 R HA 0.254 4.595 4.340 0.001 0.000 0.333 29 R C 0.544 176.846 176.300 0.004 0.000 1.082 29 R CA 0.135 56.228 56.100 -0.011 0.000 0.948 29 R CB -0.383 29.911 30.300 -0.010 0.000 1.009 29 R HN 0.538 nan 8.270 nan 0.000 0.460 30 V N 4.650 124.573 119.914 0.014 0.000 2.500 30 V HA 0.136 4.257 4.120 0.001 0.000 0.243 30 V C 0.765 176.940 176.094 0.134 0.000 1.039 30 V CA 0.887 63.234 62.300 0.077 0.000 1.053 30 V CB -0.365 31.510 31.823 0.086 0.000 0.695 30 V HN 0.569 nan 8.190 nan 0.000 0.463 31 L N 0.008 121.248 121.223 0.029 0.000 2.445 31 L HA 0.477 4.817 4.340 0.001 0.000 0.262 31 L C -0.825 175.990 176.870 -0.092 0.000 0.974 31 L CA -0.561 54.251 54.840 -0.047 0.000 0.822 31 L CB 2.418 44.406 42.059 -0.118 0.000 1.339 31 L HN 0.059 nan 8.230 nan 0.000 0.409 32 Q N 2.754 122.495 119.800 -0.099 0.000 2.260 32 Q HA 0.391 4.732 4.340 0.001 0.000 0.238 32 Q C -2.332 173.589 176.000 -0.130 0.000 0.948 32 Q CA -1.740 54.008 55.803 -0.092 0.000 0.895 32 Q CB 1.185 29.880 28.738 -0.071 0.000 1.218 32 Q HN 0.248 nan 8.270 nan 0.000 0.470 33 P HA -0.030 nan 4.420 nan 0.000 0.269 33 P C 0.370 177.598 177.300 -0.121 0.000 1.209 33 P CA 0.672 63.693 63.100 -0.132 0.000 0.776 33 P CB 0.392 32.040 31.700 -0.086 0.000 0.876 34 G N 2.222 110.938 108.800 -0.140 0.000 2.155 34 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 34 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 34 G C 0.662 175.507 174.900 -0.092 0.000 0.983 34 G CA 0.712 45.755 45.100 -0.095 0.000 0.676 34 G HN 0.727 nan 8.290 nan 0.000 0.528 35 T N -3.494 110.979 114.554 -0.134 0.000 3.040 35 T HA 0.720 5.071 4.350 0.001 0.000 0.250 35 T C 0.945 175.571 174.700 -0.124 0.000 1.058 35 T CA 1.315 63.339 62.100 -0.127 0.000 0.988 35 T CB 0.780 69.555 68.868 -0.155 0.000 0.993 35 T HN 1.680 nan 8.240 nan 0.000 0.519 36 A N 0.695 123.448 122.820 -0.111 0.000 2.485 36 A HA 0.843 5.164 4.320 0.001 0.000 0.292 36 A C -1.335 176.337 177.584 0.147 0.000 1.147 36 A CA -1.024 51.013 52.037 0.000 0.000 0.750 36 A CB 1.255 20.268 19.000 0.022 0.000 1.331 36 A HN 0.364 nan 8.150 nan 0.000 0.419 37 L N 0.447 121.827 121.223 0.263 0.000 2.346 37 L HA 0.487 4.827 4.340 0.001 0.000 0.274 37 L C -0.582 176.571 176.870 0.472 0.000 1.007 37 L CA -0.480 54.553 54.840 0.321 0.000 0.818 37 L CB 1.810 43.977 42.059 0.180 0.000 1.284 37 L HN 0.777 nan 8.230 nan 0.000 0.424 38 F N 2.029 122.188 119.950 0.348 0.000 2.484 38 F HA 0.336 4.864 4.527 0.001 0.000 0.360 38 F C 0.428 176.289 175.800 0.102 0.000 1.101 38 F CA 0.526 58.611 58.000 0.141 0.000 1.251 38 F CB 1.007 40.034 39.000 0.045 0.000 1.132 38 F HN 0.409 nan 8.300 nan 0.000 0.570 39 S N 3.860 119.037 115.700 -0.872 0.000 2.547 39 S HA 0.654 5.125 4.470 0.001 0.000 0.281 39 S C 0.086 174.264 174.600 -0.702 0.000 1.118 39 S CA -0.307 57.608 58.200 -0.475 0.000 0.947 39 S CB 1.606 64.815 63.200 0.015 0.000 1.053 39 S HN 0.949 nan 8.310 nan 0.000 0.482 40 R N 2.999 123.284 120.500 -0.359 0.000 2.466 40 R HA 0.408 4.749 4.340 0.001 0.000 0.279 40 R C 0.644 176.896 176.300 -0.080 0.000 0.976 40 R CA -0.056 55.912 56.100 -0.219 0.000 1.081 40 R CB -0.459 29.805 30.300 -0.058 0.000 1.215 40 R HN 0.741 nan 8.270 nan 0.000 0.546 41 R N 1.368 121.846 120.500 -0.038 0.000 2.570 41 R HA 0.041 4.382 4.340 0.001 0.000 0.277 41 R C -0.640 175.603 176.300 -0.096 0.000 1.039 41 R CA 0.047 56.089 56.100 -0.097 0.000 1.065 41 R CB 0.409 30.584 30.300 -0.209 0.000 0.964 41 R HN 0.522 nan 8.270 nan 0.000 0.428 42 Q N 4.198 123.916 119.800 -0.137 0.000 2.293 42 Q HA 0.265 4.606 4.340 0.001 0.000 0.263 42 Q C -0.837 175.002 176.000 -0.269 0.000 1.002 42 Q CA 0.146 55.876 55.803 -0.121 0.000 0.910 42 Q CB 1.016 29.698 28.738 -0.094 0.000 1.185 42 Q HN 0.460 nan 8.270 nan 0.000 0.401 43 L N 3.045 124.126 121.223 -0.238 0.000 2.464 43 L HA 0.442 4.783 4.340 0.001 0.000 0.266 43 L C -0.936 175.825 176.870 -0.182 0.000 0.965 43 L CA -0.884 53.677 54.840 -0.464 0.000 0.833 43 L CB 1.431 42.960 42.059 -0.883 0.000 1.296 43 L HN 0.536 nan 8.230 nan 0.000 0.405 44 F N 4.588 124.393 119.950 -0.243 0.000 2.420 44 F HA 0.550 5.078 4.527 0.001 0.000 0.352 44 F C -0.824 174.994 175.800 0.031 0.000 1.108 44 F CA -0.235 57.723 58.000 -0.071 0.000 1.162 44 F CB 0.566 39.551 39.000 -0.025 0.000 1.118 44 F HN 0.220 nan 8.300 nan 0.000 0.510 45 L N 8.500 129.237 121.223 -0.810 0.000 2.343 45 L HA 0.417 4.757 4.340 0.001 0.000 0.278 45 L C -2.385 173.965 176.870 -0.866 0.000 0.996 45 L CA -2.207 52.296 54.840 -0.562 0.000 0.831 45 L CB 1.803 43.728 42.059 -0.224 0.000 1.232 45 L HN 0.466 nan 8.230 nan 0.000 0.413 46 P HA -0.036 nan 4.420 nan 0.000 0.267 46 P C -0.210 176.894 177.300 -0.327 0.000 1.201 46 P CA -0.072 62.776 63.100 -0.421 0.000 0.775 46 P CB 0.517 32.023 31.700 -0.323 0.000 0.854 47 S N 3.287 118.872 115.700 -0.192 0.000 2.563 47 S HA 0.091 4.562 4.470 0.001 0.000 0.284 47 S C 0.606 175.132 174.600 -0.123 0.000 1.331 47 S CA -0.597 57.523 58.200 -0.133 0.000 1.047 47 S CB -0.196 62.964 63.200 -0.067 0.000 0.859 47 S HN 0.236 nan 8.310 nan 0.000 0.514 48 M N 3.516 123.058 119.600 -0.097 0.000 2.261 48 M HA 0.120 4.601 4.480 0.001 0.000 0.350 48 M C 0.735 176.998 176.300 -0.062 0.000 1.343 48 M CA 1.160 56.413 55.300 -0.078 0.000 1.003 48 M CB -0.850 31.719 32.600 -0.052 0.000 1.848 48 M HN 1.018 nan 8.290 nan 0.000 0.456 49 R N 0.537 121.001 120.500 -0.061 0.000 2.747 49 R HA 0.733 5.074 4.340 0.001 0.000 0.272 49 R C -0.638 175.641 176.300 -0.034 0.000 1.032 49 R CA -1.044 55.031 56.100 -0.043 0.000 0.896 49 R CB 0.625 30.899 30.300 -0.044 0.000 1.253 49 R HN 0.412 nan 8.270 nan 0.000 0.461 50 K N 1.370 121.757 120.400 -0.022 0.000 2.230 50 K HA 0.080 4.401 4.320 0.001 0.000 0.253 50 K C 0.829 177.422 176.600 -0.011 0.000 1.008 50 K CA 0.616 56.894 56.287 -0.014 0.000 0.910 50 K CB 0.315 32.811 32.500 -0.008 0.000 0.994 50 K HN 0.760 nan 8.250 nan 0.000 0.495 51 K N 0.236 120.634 120.400 -0.004 0.000 1.977 51 K HA -0.085 4.236 4.320 0.001 0.000 0.218 51 K C -0.980 175.631 176.600 0.018 0.000 1.051 51 K CA 1.489 57.781 56.287 0.009 0.000 0.953 51 K CB -0.939 31.569 32.500 0.013 0.000 0.727 51 K HN 0.772 nan 8.250 nan 0.000 0.445 62 G N 0.144 109.067 108.800 0.204 0.000 2.348 62 G HA2 0.579 4.540 3.960 0.001 0.000 0.296 62 G HA3 0.579 4.540 3.960 0.001 0.000 0.296 62 G C -2.214 172.624 174.900 -0.104 0.000 1.258 62 G CA -0.135 44.877 45.100 -0.148 0.000 0.868 62 G HN 0.700 nan 8.290 nan 0.000 0.488 63 D N -0.627 119.504 120.400 -0.448 0.000 2.756 63 D HA 0.461 5.101 4.640 0.001 0.000 0.226 63 D C -0.866 175.356 176.300 -0.131 0.000 1.186 63 D CA -0.322 53.594 54.000 -0.141 0.000 0.845 63 D CB 2.759 43.491 40.800 -0.115 0.000 1.610 63 D HN 0.264 nan 8.370 nan 0.000 0.465 64 V N 2.411 122.382 119.914 0.094 0.000 2.334 64 V HA 0.258 4.379 4.120 0.001 0.000 0.267 64 V C 0.295 176.393 176.094 0.006 0.000 1.040 64 V CA -0.369 61.992 62.300 0.102 0.000 0.866 64 V CB 0.392 32.289 31.823 0.123 0.000 1.019 64 V HN 0.271 nan 8.190 nan 0.000 0.468 65 L N 4.627 125.841 121.223 -0.015 0.000 2.343 65 L HA 0.574 4.914 4.340 0.001 0.000 0.275 65 L C 0.656 177.482 176.870 -0.072 0.000 1.056 65 L CA -0.309 54.494 54.840 -0.061 0.000 0.804 65 L CB 1.531 43.544 42.059 -0.076 0.000 1.203 65 L HN 0.577 nan 8.230 nan 0.000 0.440 66 E N 1.260 121.339 120.200 -0.202 0.000 2.887 66 E HA 0.215 4.566 4.350 0.001 0.000 0.206 66 E C -0.988 175.415 176.600 -0.328 0.000 0.983 66 E CA -0.015 56.276 56.400 -0.181 0.000 1.141 66 E CB 0.906 30.557 29.700 -0.082 0.000 1.061 66 E HN 0.544 nan 8.360 nan 0.000 0.468 67 E N 0.438 120.232 120.200 -0.677 0.000 2.302 67 E HA 0.344 4.695 4.350 0.001 0.000 0.263 67 E C -1.223 174.836 176.600 -0.901 0.000 0.897 67 E CA -0.346 55.712 56.400 -0.571 0.000 0.809 67 E CB 1.358 30.963 29.700 -0.159 0.000 1.270 67 E HN 0.161 nan 8.360 nan 0.000 0.410 68 H N 0.347 119.129 119.070 -0.481 0.000 2.985 68 H HA 0.422 4.979 4.556 0.001 0.000 0.360 68 H C -1.295 173.820 175.328 -0.355 0.000 1.221 68 H CA -0.745 55.136 56.048 -0.278 0.000 1.121 68 H CB 1.363 31.155 29.762 0.051 0.000 1.854 68 H HN 0.358 nan 8.280 nan 0.000 0.551 69 W N 1.960 123.440 121.300 0.301 0.000 2.329 69 W HA 0.398 5.059 4.660 0.001 0.000 0.312 69 W C -0.644 175.965 176.519 0.151 0.000 1.054 69 W CA -0.631 56.842 57.345 0.212 0.000 1.245 69 W CB 1.140 30.729 29.460 0.215 0.000 1.255 69 W HN 0.113 nan 8.180 nan 0.000 0.436 70 L N 5.284 126.681 121.223 0.290 0.000 2.265 70 L HA 0.515 4.856 4.340 0.001 0.000 0.288 70 L C -0.537 176.357 176.870 0.039 0.000 1.058 70 L CA -0.553 54.299 54.840 0.020 0.000 0.809 70 L CB 0.628 42.657 42.059 -0.051 0.000 1.179 70 L HN 0.143 nan 8.230 nan 0.000 0.429 71 V N 3.809 123.729 119.914 0.010 0.000 2.513 71 V HA 0.299 4.419 4.120 0.001 0.000 0.299 71 V C 1.030 177.168 176.094 0.074 0.000 1.035 71 V CA -0.026 62.239 62.300 -0.059 0.000 0.889 71 V CB 1.279 32.890 31.823 -0.353 0.000 0.988 71 V HN 0.874 nan 8.190 nan 0.000 0.440 72 N N 1.905 120.619 118.700 0.024 0.000 2.250 72 N HA 0.199 4.939 4.740 0.001 0.000 0.181 72 N C 0.516 176.142 175.510 0.194 0.000 1.017 72 N CA 1.349 54.457 53.050 0.097 0.000 0.866 72 N CB -0.153 38.354 38.487 0.033 0.000 0.985 72 N HN 1.025 nan 8.380 nan 0.000 0.429 73 D N -1.228 119.202 120.400 0.052 0.000 2.756 73 D HA 0.532 5.173 4.640 0.001 0.000 0.226 73 D C 0.968 177.086 176.300 -0.304 0.000 1.186 73 D CA 0.021 54.022 54.000 0.001 0.000 0.845 73 D CB 0.735 41.535 40.800 -0.000 0.000 1.610 73 D HN 0.495 nan 8.370 nan 0.000 0.465 74 M N -0.962 118.352 119.600 -0.477 0.000 2.460 74 M HA 0.166 4.647 4.480 0.001 0.000 0.263 74 M C 2.218 178.541 176.300 0.039 0.000 1.071 74 M CA 1.969 57.119 55.300 -0.250 0.000 1.096 74 M CB -0.683 31.708 32.600 -0.347 0.000 1.408 74 M HN 0.695 nan 8.290 nan 0.000 0.463 75 F N 1.357 121.277 119.950 -0.050 0.000 2.407 75 F HA 0.115 4.643 4.527 0.001 0.000 0.299 75 F C 2.013 177.792 175.800 -0.035 0.000 1.097 75 F CA 1.377 59.366 58.000 -0.018 0.000 1.422 75 F CB -1.031 37.952 39.000 -0.028 0.000 1.067 75 F HN 0.248 nan 8.300 nan 0.000 0.539 76 I N -1.265 119.233 120.570 -0.119 0.000 2.493 76 I HA -0.062 4.109 4.170 0.001 0.000 0.254 76 I C 0.730 176.735 176.117 -0.186 0.000 1.160 76 I CA 0.449 61.639 61.300 -0.184 0.000 1.445 76 I CB -0.553 37.280 38.000 -0.278 0.000 1.086 76 I HN 0.231 nan 8.210 nan 0.000 0.433 77 F N 1.198 121.089 119.950 -0.098 0.000 2.563 77 F HA -0.073 4.455 4.527 0.002 0.000 0.363 77 F C 1.644 177.404 175.800 -0.066 0.000 1.123 77 F CA 0.130 58.078 58.000 -0.086 0.000 1.307 77 F CB 0.537 39.475 39.000 -0.103 0.000 1.115 77 F HN -0.111 nan 8.300 nan 0.000 0.592 78 E N 1.825 122.118 120.200 0.155 0.000 2.060 78 E HA -0.011 4.340 4.350 0.001 0.000 0.189 78 E C -0.653 175.983 176.600 0.059 0.000 0.974 78 E CA 1.088 57.528 56.400 0.067 0.000 0.808 78 E CB 0.170 29.889 29.700 0.032 0.000 0.768 78 E HN 0.681 nan 8.360 nan 0.000 0.453 79 N N -1.154 117.580 118.700 0.057 0.000 2.425 79 N HA 0.496 5.237 4.740 0.001 0.000 0.289 79 N C -2.053 173.402 175.510 -0.092 0.000 1.074 79 N CA -0.432 52.612 53.050 -0.009 0.000 0.905 79 N CB 3.095 41.570 38.487 -0.020 0.000 1.586 79 N HN -0.036 nan 8.380 nan 0.000 0.490 80 V N 0.640 120.439 119.914 -0.192 0.000 3.036 80 V HA 0.829 4.950 4.120 0.001 0.000 0.288 80 V C -0.958 174.877 176.094 -0.431 0.000 1.407 80 V CA -0.367 61.667 62.300 -0.443 0.000 0.983 80 V CB 1.812 33.042 31.823 -0.988 0.000 1.128 80 V HN 0.704 nan 8.190 nan 0.000 0.439 81 G N 3.482 111.995 108.800 -0.479 0.000 2.511 81 G HA2 0.820 4.781 3.960 0.001 0.000 0.318 81 G HA3 0.820 4.781 3.960 0.001 0.000 0.318 81 G C -1.752 172.806 174.900 -0.570 0.000 1.210 81 G CA -0.605 44.307 45.100 -0.314 0.000 0.969 81 G HN 0.535 nan 8.290 nan 0.000 0.484 82 F N -0.310 119.608 119.950 -0.054 0.000 2.576 82 F HA 0.532 5.059 4.527 0.001 0.000 0.313 82 F C 0.935 176.747 175.800 0.021 0.000 1.078 82 F CA -0.733 57.258 58.000 -0.014 0.000 0.921 82 F CB 2.478 41.463 39.000 -0.025 0.000 1.232 82 F HN 0.631 nan 8.300 nan 0.000 0.459 83 T N -1.753 112.936 114.554 0.224 0.000 2.824 83 T HA 0.609 4.959 4.350 0.001 0.000 0.277 83 T C 0.022 174.805 174.700 0.138 0.000 0.975 83 T CA -0.779 61.425 62.100 0.172 0.000 0.966 83 T CB 0.745 69.749 68.868 0.226 0.000 1.054 83 T HN 0.814 nan 8.240 nan 0.000 0.533 84 K N 1.165 121.627 120.400 0.103 0.000 2.447 84 K HA 0.165 4.486 4.320 0.001 0.000 0.281 84 K C 0.183 176.809 176.600 0.044 0.000 1.031 84 K CA -0.131 56.195 56.287 0.065 0.000 1.019 84 K CB -0.574 31.959 32.500 0.056 0.000 0.918 84 K HN 0.902 nan 8.250 nan 0.000 0.476 85 D N 1.651 122.060 120.400 0.015 0.000 2.479 85 D HA 0.232 4.872 4.640 0.001 0.000 0.257 85 D C -0.441 175.841 176.300 -0.031 0.000 1.230 85 D CA 1.048 55.033 54.000 -0.026 0.000 0.912 85 D CB -0.180 40.601 40.800 -0.032 0.000 1.130 85 D HN 0.669 nan 8.370 nan 0.000 0.515 86 V N 2.348 122.227 119.914 -0.057 0.000 2.482 86 V HA 0.619 4.740 4.120 0.001 0.000 0.295 86 V C 1.096 177.153 176.094 -0.063 0.000 1.026 86 V CA -0.392 61.889 62.300 -0.032 0.000 0.856 86 V CB 1.463 33.299 31.823 0.023 0.000 1.001 86 V HN 0.759 nan 8.190 nan 0.000 0.424 87 G N 3.607 112.379 108.800 -0.046 0.000 2.246 87 G HA2 0.210 4.171 3.960 0.001 0.000 0.273 87 G HA3 0.210 4.171 3.960 0.001 0.000 0.273 87 G C 0.957 175.802 174.900 -0.092 0.000 1.055 87 G CA 1.596 46.668 45.100 -0.047 0.000 0.851 87 G HN 2.969 nan 8.290 nan 0.000 0.500 88 N N -3.976 114.654 118.700 -0.117 0.000 2.863 88 N HA -0.015 4.726 4.740 0.001 0.000 0.245 88 N C 0.852 176.187 175.510 -0.292 0.000 1.001 88 N CA 2.189 55.138 53.050 -0.168 0.000 0.901 88 N CB -1.554 36.850 38.487 -0.139 0.000 1.124 88 N HN 1.829 nan 8.380 nan 0.000 0.582 89 V N -0.266 119.457 119.914 -0.318 0.000 2.555 89 V HA 0.665 4.786 4.120 0.001 0.000 0.302 89 V C 0.100 175.897 176.094 -0.495 0.000 1.038 89 V CA -0.834 61.135 62.300 -0.552 0.000 0.887 89 V CB 1.838 33.299 31.823 -0.605 0.000 0.991 89 V HN 0.488 nan 8.190 nan 0.000 0.434 90 K N 3.522 123.617 120.400 -0.508 0.000 2.397 90 K HA 0.602 4.923 4.320 0.001 0.000 0.253 90 K C -1.457 174.978 176.600 -0.275 0.000 0.932 90 K CA -0.397 55.754 56.287 -0.226 0.000 0.795 90 K CB 2.176 34.743 32.500 0.112 0.000 1.159 90 K HN 0.465 nan 8.250 nan 0.000 0.424 91 F N 2.947 122.942 119.950 0.074 0.000 2.385 91 F HA 0.350 4.878 4.527 0.001 0.000 0.336 91 F C 0.475 176.293 175.800 0.029 0.000 1.100 91 F CA -1.020 57.027 58.000 0.079 0.000 1.116 91 F CB 0.860 39.906 39.000 0.078 0.000 1.166 91 F HN 0.093 nan 8.300 nan 0.000 0.511 92 L N 4.131 125.462 121.223 0.180 0.000 2.350 92 L HA 0.701 5.041 4.340 0.001 0.000 0.275 92 L C -0.160 176.653 176.870 -0.096 0.000 1.099 92 L CA -0.887 53.854 54.840 -0.166 0.000 0.808 92 L CB 1.139 43.070 42.059 -0.215 0.000 1.149 92 L HN 0.464 nan 8.230 nan 0.000 0.442 93 V N -0.611 119.177 119.914 -0.210 0.000 3.160 93 V HA 0.439 4.560 4.120 0.001 0.000 0.310 93 V C -0.358 175.639 176.094 -0.163 0.000 1.181 93 V CA -1.232 60.995 62.300 -0.121 0.000 1.047 93 V CB 1.719 33.502 31.823 -0.066 0.000 1.068 93 V HN 0.944 nan 8.190 nan 0.000 0.441 94 C N 2.014 121.253 119.300 -0.101 0.000 2.629 94 C HA 0.655 5.116 4.460 0.001 0.000 0.410 94 C C 2.006 176.939 174.990 -0.095 0.000 1.339 94 C CA 0.369 59.330 59.018 -0.095 0.000 1.810 94 C CB -0.072 27.634 27.740 -0.057 0.000 2.549 94 C HN 1.426 nan 8.230 nan 0.000 0.589 95 A N 3.939 126.695 122.820 -0.107 0.000 1.972 95 A HA -0.074 4.247 4.320 0.001 0.000 0.219 95 A C 1.887 179.443 177.584 -0.046 0.000 1.169 95 A CA 1.985 53.974 52.037 -0.081 0.000 0.635 95 A CB -0.267 18.686 19.000 -0.079 0.000 0.810 95 A HN 0.936 nan 8.150 nan 0.000 0.446 96 D N -0.744 119.631 120.400 -0.041 0.000 2.202 96 D HA -0.062 4.579 4.640 0.001 0.000 0.214 96 D C 2.045 178.332 176.300 -0.022 0.000 0.967 96 D CA 1.688 55.673 54.000 -0.026 0.000 0.871 96 D CB -0.570 40.217 40.800 -0.023 0.000 1.020 96 D HN 0.638 nan 8.370 nan 0.000 0.474 97 C N 0.015 119.300 119.300 -0.025 0.000 2.799 97 C HA 0.339 4.800 4.460 0.001 0.000 0.267 97 C C 0.899 175.877 174.990 -0.021 0.000 1.257 97 C CA -0.346 58.660 59.018 -0.019 0.000 1.702 97 C CB -0.506 27.224 27.740 -0.018 0.000 1.934 97 C HN 0.317 nan 8.230 nan 0.000 0.594 98 E N 0.343 120.526 120.200 -0.028 0.000 3.170 98 E HA -0.173 4.178 4.350 0.001 0.000 0.284 98 E C -0.304 176.281 176.600 -0.027 0.000 0.967 98 E CA 0.483 56.866 56.400 -0.027 0.000 0.919 98 E CB -0.972 28.719 29.700 -0.015 0.000 1.469 98 E HN 0.645 nan 8.360 nan 0.000 0.444 99 I N 0.783 121.335 120.570 -0.030 0.000 2.428 99 I HA 0.495 4.666 4.170 0.001 0.000 0.289 99 I C 1.194 177.289 176.117 -0.037 0.000 1.019 99 I CA 0.599 61.881 61.300 -0.030 0.000 1.351 99 I CB 1.097 39.081 38.000 -0.026 0.000 1.412 99 I HN 0.198 nan 8.210 nan 0.000 0.513 100 G N 7.274 116.048 108.800 -0.045 0.000 2.490 100 G HA2 0.505 4.466 3.960 0.001 0.000 0.308 100 G HA3 0.505 4.466 3.960 0.001 0.000 0.308 100 G C -3.321 171.520 174.900 -0.099 0.000 1.286 100 G CA -0.642 44.425 45.100 -0.054 0.000 0.825 100 G HN 0.263 nan 8.290 nan 0.000 0.479 101 P HA 0.337 nan 4.420 nan 0.000 0.280 101 P C 0.837 178.134 177.300 -0.007 0.000 1.244 101 P CA -0.395 62.660 63.100 -0.074 0.000 0.784 101 P CB 0.875 32.459 31.700 -0.192 0.000 0.913 102 I N -0.111 120.485 120.570 0.043 0.000 3.968 102 I HA 0.498 4.669 4.170 0.001 0.000 0.328 102 I C 0.597 176.815 176.117 0.170 0.000 1.290 102 I CA 0.064 61.409 61.300 0.075 0.000 1.163 102 I CB 0.304 38.330 38.000 0.044 0.000 1.024 102 I HN 0.294 nan 8.210 nan 0.000 0.413 103 G N 0.134 109.067 108.800 0.221 0.000 2.606 103 G HA2 0.444 4.405 3.960 0.001 0.000 0.300 103 G HA3 0.444 4.405 3.960 0.001 0.000 0.300 103 G C -2.773 172.442 174.900 0.526 0.000 1.360 103 G CA -0.618 44.697 45.100 0.358 0.000 0.783 103 G HN 0.243 nan 8.290 nan 0.000 0.484 104 W N -0.390 121.100 121.300 0.317 0.000 3.167 104 W HA 0.703 5.364 4.660 0.002 0.000 0.324 104 W C -1.725 174.996 176.519 0.336 0.000 1.230 104 W CA -0.679 56.832 57.345 0.277 0.000 1.184 104 W CB 2.078 31.628 29.460 0.149 0.000 1.414 104 W HN 0.873 nan 8.180 nan 0.000 0.551 105 H N 3.654 122.365 119.070 -0.599 0.000 3.099 105 H HA 0.395 4.952 4.556 0.001 0.000 0.342 105 H C -1.552 173.106 175.328 -1.116 0.000 1.054 105 H CA -0.802 54.871 56.048 -0.625 0.000 1.328 105 H CB 1.190 30.843 29.762 -0.183 0.000 1.876 105 H HN 0.631 nan 8.280 nan 0.000 0.495 106 C N 7.772 126.135 119.300 -1.562 0.000 2.265 106 C HA 0.300 4.761 4.460 0.001 0.000 0.332 106 C C 1.661 176.011 174.990 -1.067 0.000 1.248 106 C CA -0.542 57.807 59.018 -1.115 0.000 1.727 106 C CB -1.435 25.958 27.740 -0.578 0.000 2.348 106 C HN 1.010 nan 8.230 nan 0.000 0.519 107 L N 3.396 124.180 121.223 -0.731 0.000 2.127 107 L HA -0.105 4.236 4.340 0.001 0.000 0.211 107 L C 1.972 178.687 176.870 -0.259 0.000 1.089 107 L CA 1.410 56.008 54.840 -0.404 0.000 0.757 107 L CB -0.404 41.536 42.059 -0.198 0.000 0.899 107 L HN 0.678 nan 8.230 nan 0.000 0.434 108 D N -0.104 120.154 120.400 -0.236 0.000 2.178 108 D HA -0.112 4.529 4.640 0.001 0.000 0.201 108 D C 0.459 176.688 176.300 -0.118 0.000 0.980 108 D CA 1.140 55.059 54.000 -0.135 0.000 0.842 108 D CB -0.124 40.616 40.800 -0.099 0.000 0.948 108 D HN 0.339 nan 8.370 nan 0.000 0.472 109 D N 1.054 121.346 120.400 -0.179 0.000 2.505 109 D HA 0.058 4.699 4.640 0.001 0.000 0.242 109 D C 1.222 177.446 176.300 -0.128 0.000 1.136 109 D CA -0.279 53.651 54.000 -0.115 0.000 0.954 109 D CB 1.182 41.943 40.800 -0.065 0.000 1.002 109 D HN -0.101 nan 8.370 nan 0.000 0.512 110 K N 0.295 120.670 120.400 -0.041 0.000 2.160 110 K HA -0.168 4.153 4.320 0.001 0.000 0.206 110 K C 1.321 177.964 176.600 0.071 0.000 1.047 110 K CA 0.836 57.150 56.287 0.045 0.000 0.930 110 K CB -0.598 31.935 32.500 0.055 0.000 0.720 110 K HN 0.452 nan 8.250 nan 0.000 0.450 111 N N 0.960 119.691 118.700 0.052 0.000 2.320 111 N HA 0.111 4.852 4.740 0.001 0.000 0.237 111 N C -0.368 175.185 175.510 0.071 0.000 1.129 111 N CA -0.158 52.964 53.050 0.121 0.000 0.854 111 N CB 0.421 38.965 38.487 0.095 0.000 1.083 111 N HN -0.039 nan 8.380 nan 0.000 0.504 112 S N 0.260 115.910 115.700 -0.083 0.000 2.774 112 S HA 0.631 5.102 4.470 0.001 0.000 0.297 112 S C -1.645 172.844 174.600 -0.185 0.000 1.143 112 S CA -0.373 57.757 58.200 -0.118 0.000 1.090 112 S CB 0.017 63.195 63.200 -0.037 0.000 1.019 112 S HN 0.417 nan 8.310 nan 0.000 0.482 113 F N 2.433 122.410 119.950 0.044 0.000 2.493 113 F HA 0.553 5.081 4.527 0.001 0.000 0.329 113 F C -0.576 175.297 175.800 0.122 0.000 1.126 113 F CA -0.856 57.307 58.000 0.272 0.000 0.937 113 F CB 1.103 40.353 39.000 0.416 0.000 1.146 113 F HN 0.412 nan 8.300 nan 0.000 0.442 114 Y N 1.889 122.495 120.300 0.510 0.000 2.377 114 Y HA 0.658 5.209 4.550 0.001 0.000 0.339 114 Y C -0.431 175.715 175.900 0.410 0.000 1.011 114 Y CA -1.293 57.027 58.100 0.366 0.000 1.093 114 Y CB 1.782 40.304 38.460 0.103 0.000 1.201 114 Y HN 0.218 nan 8.280 nan 0.000 0.455 115 V N 3.299 123.560 119.914 0.578 0.000 2.350 115 V HA 0.579 4.700 4.120 0.001 0.000 0.285 115 V C -0.022 176.352 176.094 0.467 0.000 1.014 115 V CA -1.210 61.397 62.300 0.511 0.000 0.831 115 V CB 1.102 33.255 31.823 0.550 0.000 1.000 115 V HN 0.928 nan 8.190 nan 0.000 0.433 116 A N 4.640 127.714 122.820 0.424 0.000 2.491 116 A HA 0.405 4.726 4.320 0.001 0.000 0.261 116 A C 1.083 178.737 177.584 0.116 0.000 1.101 116 A CA -0.182 52.009 52.037 0.257 0.000 0.772 116 A CB 0.096 19.220 19.000 0.206 0.000 1.043 116 A HN 0.812 nan 8.150 nan 0.000 0.501 117 L N 2.295 123.503 121.223 -0.025 0.000 2.042 117 L HA -0.200 4.141 4.340 0.001 0.000 0.210 117 L C 2.381 179.337 176.870 0.143 0.000 1.076 117 L CA 2.193 57.094 54.840 0.101 0.000 0.749 117 L CB -0.583 41.457 42.059 -0.031 0.000 0.893 117 L HN 0.862 nan 8.230 nan 0.000 0.432 118 E N -0.884 119.339 120.200 0.038 0.000 2.204 118 E HA -0.176 4.175 4.350 0.001 0.000 0.195 118 E C 1.795 178.423 176.600 0.047 0.000 0.990 118 E CA 0.514 56.935 56.400 0.036 0.000 0.821 118 E CB 0.081 29.774 29.700 -0.013 0.000 0.750 118 E HN 0.306 nan 8.360 nan 0.000 0.477 119 R N 0.209 120.743 120.500 0.055 0.000 2.310 119 R HA 0.067 4.408 4.340 0.001 0.000 0.202 119 R C 0.805 177.136 176.300 0.052 0.000 0.933 119 R CA 0.228 56.355 56.100 0.045 0.000 1.054 119 R CB -0.002 30.326 30.300 0.046 0.000 0.985 119 R HN 0.103 nan 8.270 nan 0.000 0.489 120 V N -4.095 115.862 119.914 0.072 0.000 3.156 120 V HA 0.701 4.822 4.120 0.001 0.000 0.311 120 V C -0.023 176.061 176.094 -0.016 0.000 1.208 120 V CA -0.958 61.353 62.300 0.019 0.000 1.063 120 V CB 2.309 34.140 31.823 0.013 0.000 1.098 120 V HN -0.092 nan 8.190 nan 0.000 0.452 121 S N -0.817 114.816 115.700 -0.112 0.000 2.726 121 S HA 0.838 5.309 4.470 0.001 0.000 0.308 121 S C -1.283 173.132 174.600 -0.308 0.000 1.115 121 S CA -0.437 57.724 58.200 -0.065 0.000 0.965 121 S CB 1.274 64.475 63.200 0.002 0.000 1.145 121 S HN 0.987 nan 8.310 nan 0.000 0.532 122 H N 0.113 119.234 119.070 0.086 0.000 2.806 122 H HA 0.631 5.188 4.556 0.002 0.000 0.367 122 H C -0.569 174.782 175.328 0.040 0.000 1.136 122 H CA -0.592 55.500 56.048 0.073 0.000 1.178 122 H CB 1.396 31.227 29.762 0.114 0.000 1.718 122 H HN 0.493 nan 8.280 nan 0.000 0.540 123 E N 0.000 120.272 120.200 0.119 0.000 2.725 123 E HA 0.000 4.351 4.350 0.001 0.000 0.291 123 E CA 0.000 56.440 56.400 0.066 0.000 0.976 123 E CB 0.000 29.720 29.700 0.033 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440