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 3hhq_1_B DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKXS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSLEE 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.309 176.300 0.014 0.000 2.045 6 D CA 0.000 54.008 54.000 0.013 0.000 0.868 6 D CB 0.000 40.809 40.800 0.015 0.000 0.688 7 K N 0.965 121.373 120.400 0.014 0.000 2.502 7 K HA 0.684 5.002 4.320 -0.003 0.000 0.244 7 K C -0.132 176.474 176.600 0.010 0.000 1.249 7 K CA -0.049 56.247 56.287 0.014 0.000 1.193 7 K CB -0.098 32.413 32.500 0.018 0.000 1.674 7 K HN 0.736 nan 8.250 nan 0.000 0.302 8 V N 1.705 121.621 119.914 0.003 0.000 2.540 8 V HA 0.437 4.556 4.120 -0.003 0.000 0.302 8 V C -0.881 175.197 176.094 -0.025 0.000 1.035 8 V CA -1.038 61.258 62.300 -0.006 0.000 0.873 8 V CB 1.800 33.623 31.823 0.000 0.000 0.992 8 V HN 0.711 nan 8.190 nan 0.000 0.428 9 L N 6.343 127.526 121.223 -0.065 0.000 2.255 9 L HA 0.480 4.818 4.340 -0.003 0.000 0.289 9 L C 0.083 176.911 176.870 -0.070 0.000 1.046 9 L CA 0.093 54.862 54.840 -0.117 0.000 0.816 9 L CB 0.550 42.427 42.059 -0.303 0.000 1.197 9 L HN 0.530 nan 8.230 nan 0.000 0.427 10 K N 6.571 126.967 120.400 -0.006 0.000 2.258 10 K HA 0.478 4.797 4.320 -0.003 0.000 0.284 10 K C -0.884 175.753 176.600 0.061 0.000 1.051 10 K CA -0.381 55.919 56.287 0.022 0.000 0.923 10 K CB 1.135 33.655 32.500 0.033 0.000 1.046 10 K HN 0.509 nan 8.250 nan 0.000 0.474 11 I N 2.989 123.583 120.570 0.039 0.000 2.433 11 I HA 0.213 4.382 4.170 -0.003 0.000 0.292 11 I C -0.299 175.847 176.117 0.048 0.000 1.001 11 I CA -0.523 60.819 61.300 0.070 0.000 1.119 11 I CB 1.680 39.700 38.000 0.033 0.000 1.289 11 I HN 0.638 nan 8.210 nan 0.000 0.438 12 Q N 6.544 126.376 119.800 0.055 0.000 2.333 12 Q HA 0.566 4.904 4.340 -0.003 0.000 0.268 12 Q C -1.781 174.231 176.000 0.021 0.000 1.007 12 Q CA -0.688 55.127 55.803 0.019 0.000 0.810 12 Q CB 2.154 30.886 28.738 -0.010 0.000 1.264 12 Q HN 0.596 nan 8.270 nan 0.000 0.452 13 L N 4.588 125.818 121.223 0.011 0.000 2.272 13 L HA 0.466 4.804 4.340 -0.003 0.000 0.289 13 L C 1.085 177.955 176.870 -0.000 0.000 1.032 13 L CA -0.413 54.434 54.840 0.011 0.000 0.810 13 L CB 1.114 43.176 42.059 0.005 0.000 1.205 13 L HN 0.609 nan 8.230 nan 0.000 0.422 14 R N 0.845 121.345 120.500 -0.000 0.000 2.300 14 R HA 0.260 4.598 4.340 -0.003 0.000 0.199 14 R C -0.069 176.227 176.300 -0.007 0.000 0.920 14 R CA 0.055 56.149 56.100 -0.009 0.000 1.046 14 R CB 0.612 30.903 30.300 -0.014 0.000 0.984 14 R HN 0.511 nan 8.270 nan 0.000 0.493 15 S N -1.392 114.306 115.700 -0.004 0.000 2.547 15 S HA 0.386 4.854 4.470 -0.003 0.000 0.270 15 S C -0.127 174.469 174.600 -0.008 0.000 1.150 15 S CA -0.437 57.760 58.200 -0.005 0.000 0.850 15 S CB 1.890 65.089 63.200 -0.002 0.000 1.118 15 S HN 0.175 nan 8.310 nan 0.000 0.461 16 A N 1.137 123.951 122.820 -0.011 0.000 2.172 16 A HA 0.051 4.370 4.320 -0.003 0.000 0.216 16 A C 1.755 179.328 177.584 -0.018 0.000 1.154 16 A CA 1.478 53.506 52.037 -0.015 0.000 0.701 16 A CB -0.455 18.536 19.000 -0.015 0.000 0.789 16 A HN 0.584 nan 8.150 nan 0.000 0.465 17 S N -0.298 115.395 115.700 -0.012 0.000 2.461 17 S HA 0.301 4.770 4.470 -0.003 0.000 0.228 17 S C 1.202 175.799 174.600 -0.006 0.000 1.005 17 S CA 0.399 58.594 58.200 -0.009 0.000 0.942 17 S CB -0.286 62.913 63.200 -0.001 0.000 0.776 17 S HN 0.757 nan 8.310 nan 0.000 0.514 18 A N 1.471 124.290 122.820 -0.003 0.000 2.366 18 A HA 0.520 4.839 4.320 -0.003 0.000 0.249 18 A C 0.189 177.750 177.584 -0.037 0.000 1.084 18 A CA -0.010 52.030 52.037 0.006 0.000 0.794 18 A CB 0.250 19.261 19.000 0.020 0.000 1.034 18 A HN 0.233 nan 8.150 nan 0.000 0.491 19 T N 1.082 115.602 114.554 -0.056 0.000 2.841 19 T HA 0.419 4.768 4.350 -0.003 0.000 0.285 19 T C -0.251 174.405 174.700 -0.073 0.000 0.991 19 T CA -0.478 61.513 62.100 -0.182 0.000 0.966 19 T CB 1.209 69.734 68.868 -0.572 0.000 0.962 19 T HN 0.512 nan 8.240 nan 0.000 0.438 20 V N 5.693 125.573 119.914 -0.056 0.000 2.584 20 V HA 0.049 4.168 4.120 -0.003 0.000 0.303 20 V C -1.829 174.306 176.094 0.069 0.000 1.035 20 V CA -0.924 61.381 62.300 0.008 0.000 1.172 20 V CB -0.548 31.275 31.823 0.000 0.000 0.896 20 V HN 0.724 nan 8.190 nan 0.000 0.486 21 P HA 0.170 nan 4.420 nan 0.000 0.267 21 P C -0.166 177.299 177.300 0.276 0.000 1.200 21 P CA 0.187 63.437 63.100 0.251 0.000 0.772 21 P CB 0.316 32.095 31.700 0.131 0.000 0.855 22 T N -0.434 114.321 114.554 0.334 0.000 2.893 22 T HA 0.647 4.995 4.350 -0.003 0.000 0.291 22 T C -0.666 174.098 174.700 0.107 0.000 1.028 22 T CA -0.958 61.280 62.100 0.230 0.000 0.995 22 T CB 2.330 71.323 68.868 0.208 0.000 1.051 22 T HN 0.293 nan 8.240 nan 0.000 0.470 26 A N 3.150 125.932 122.820 -0.063 0.000 2.070 26 A HA 0.043 4.361 4.320 -0.003 0.000 0.220 26 A C 1.990 179.530 177.584 -0.073 0.000 1.159 26 A CA 2.196 54.195 52.037 -0.064 0.000 0.656 26 A CB -0.562 18.416 19.000 -0.037 0.000 0.800 26 A HN 0.906 nan 8.150 nan 0.000 0.453 27 T N -1.292 113.222 114.554 -0.068 0.000 3.022 27 T HA 0.473 4.821 4.350 -0.003 0.000 0.250 27 T C 0.891 175.544 174.700 -0.078 0.000 1.060 27 T CA 0.734 62.797 62.100 -0.062 0.000 1.013 27 T CB -0.704 68.139 68.868 -0.041 0.000 0.982 27 T HN 0.633 nan 8.240 nan 0.000 0.508 28 A N 0.678 123.438 122.820 -0.099 0.000 2.613 28 A HA 0.482 4.800 4.320 -0.003 0.000 0.230 28 A C 1.792 179.293 177.584 -0.139 0.000 1.051 28 A CA 0.614 52.580 52.037 -0.118 0.000 0.754 28 A CB -0.262 18.650 19.000 -0.146 0.000 0.979 28 A HN 0.636 nan 8.150 nan 0.000 0.510 29 A N 1.950 124.702 122.820 -0.112 0.000 2.016 29 A HA 0.439 4.757 4.320 -0.003 0.000 0.217 29 A C 1.220 178.731 177.584 -0.123 0.000 1.162 29 A CA 1.425 53.406 52.037 -0.095 0.000 0.662 29 A CB -0.401 18.563 19.000 -0.060 0.000 0.812 29 A HN 1.829 nan 8.150 nan 0.000 0.450 30 G N -2.142 106.553 108.800 -0.174 0.000 2.563 30 G HA2 0.533 4.492 3.960 -0.003 0.000 0.302 30 G HA3 0.533 4.492 3.960 -0.003 0.000 0.302 30 G C -1.321 173.403 174.900 -0.294 0.000 1.301 30 G CA -0.578 44.437 45.100 -0.141 0.000 0.965 30 G HN 0.078 nan 8.290 nan 0.000 0.480 31 Y N 0.794 121.043 120.300 -0.084 0.000 2.323 31 Y HA 0.272 4.820 4.550 -0.003 0.000 0.331 31 Y C 0.545 176.403 175.900 -0.071 0.000 1.092 31 Y CA -0.674 57.384 58.100 -0.069 0.000 1.150 31 Y CB 1.222 39.623 38.460 -0.099 0.000 1.200 31 Y HN 0.329 nan 8.280 nan 0.000 0.472 32 D N 3.604 124.040 120.400 0.059 0.000 2.382 32 D HA 0.216 4.854 4.640 -0.003 0.000 0.245 32 D C -0.289 175.970 176.300 -0.068 0.000 1.120 32 D CA 0.439 54.372 54.000 -0.110 0.000 0.890 32 D CB 1.266 41.878 40.800 -0.313 0.000 1.201 32 D HN 0.398 nan 8.370 nan 0.000 0.433 33 I N 2.078 122.561 120.570 -0.145 0.000 2.404 33 I HA 0.221 4.390 4.170 -0.003 0.000 0.293 33 I C -0.665 175.390 176.117 -0.104 0.000 0.992 33 I CA -0.824 60.478 61.300 0.003 0.000 1.149 33 I CB 0.945 38.985 38.000 0.066 0.000 1.315 33 I HN 0.180 nan 8.210 nan 0.000 0.446 34 Y N 3.978 124.315 120.300 0.062 0.000 2.377 34 Y HA 0.618 5.167 4.550 -0.002 0.000 0.339 34 Y C 0.611 176.537 175.900 0.043 0.000 1.011 34 Y CA -1.026 57.103 58.100 0.048 0.000 1.093 34 Y CB 1.697 40.181 38.460 0.039 0.000 1.201 34 Y HN 0.600 nan 8.280 nan 0.000 0.455 35 A N 1.208 124.128 122.820 0.167 0.000 2.511 35 A HA 0.245 4.563 4.320 -0.003 0.000 0.242 35 A C 0.916 178.558 177.584 0.096 0.000 1.069 35 A CA 0.272 52.370 52.037 0.101 0.000 0.763 35 A CB -0.045 18.984 19.000 0.049 0.000 1.001 35 A HN 0.913 nan 8.150 nan 0.000 0.498 36 S N 1.055 116.795 115.700 0.067 0.000 2.540 36 S HA 0.319 4.788 4.470 -0.003 0.000 0.218 36 S C 0.336 174.950 174.600 0.023 0.000 0.977 36 S CA -0.026 58.200 58.200 0.044 0.000 0.918 36 S CB -0.013 63.211 63.200 0.040 0.000 0.806 36 S HN 0.772 nan 8.310 nan 0.000 0.496 37 Q N 0.579 120.390 119.800 0.019 0.000 2.479 37 Q HA 0.252 4.590 4.340 -0.003 0.000 0.276 37 Q C -1.997 173.999 176.000 -0.007 0.000 0.989 37 Q CA -0.788 55.017 55.803 0.004 0.000 0.864 37 Q CB 1.620 30.360 28.738 0.004 0.000 1.444 37 Q HN 0.225 nan 8.270 nan 0.000 0.388 38 D N 1.823 122.213 120.400 -0.017 0.000 2.382 38 D HA 0.455 5.094 4.640 -0.003 0.000 0.240 38 D C -0.286 175.993 176.300 -0.036 0.000 1.146 38 D CA 0.550 54.529 54.000 -0.035 0.000 0.897 38 D CB 0.817 41.595 40.800 -0.037 0.000 1.197 38 D HN 0.448 nan 8.370 nan 0.000 0.432 39 I N -0.501 120.035 120.570 -0.056 0.000 2.746 39 I HA 0.064 4.232 4.170 -0.003 0.000 0.290 39 I C -1.460 174.612 176.117 -0.076 0.000 1.600 39 I CA -0.270 61.001 61.300 -0.049 0.000 1.019 39 I CB 1.840 39.822 38.000 -0.031 0.000 1.426 39 I HN 0.153 nan 8.210 nan 0.000 0.460 40 T N 7.071 121.595 114.554 -0.049 0.000 2.794 40 T HA 0.530 4.879 4.350 -0.003 0.000 0.280 40 T C -0.213 174.491 174.700 0.007 0.000 0.987 40 T CA -0.418 61.656 62.100 -0.043 0.000 0.993 40 T CB 1.162 70.014 68.868 -0.027 0.000 0.939 40 T HN 0.221 nan 8.240 nan 0.000 0.449 41 I N 5.806 126.410 120.570 0.058 0.000 2.322 41 I HA 0.255 4.423 4.170 -0.003 0.000 0.292 41 I C -2.116 174.054 176.117 0.087 0.000 1.060 41 I CA -3.588 57.766 61.300 0.091 0.000 1.309 41 I CB -0.052 38.045 38.000 0.162 0.000 1.415 41 I HN 0.270 nan 8.210 nan 0.000 0.492 42 P HA 0.077 nan 4.420 nan 0.000 0.268 42 P C -0.102 177.231 177.300 0.056 0.000 1.205 42 P CA -0.340 62.791 63.100 0.052 0.000 0.771 42 P CB 0.564 32.287 31.700 0.038 0.000 0.858 43 A N 5.172 128.025 122.820 0.056 0.000 2.598 43 A HA 0.047 4.366 4.320 -0.003 0.000 0.239 43 A C 1.188 178.798 177.584 0.044 0.000 1.032 43 A CA 0.383 52.450 52.037 0.049 0.000 0.760 43 A CB -0.896 18.132 19.000 0.046 0.000 0.946 43 A HN 0.693 nan 8.150 nan 0.000 0.512 44 M N -0.316 119.310 119.600 0.044 0.000 2.576 44 M HA -0.201 4.277 4.480 -0.003 0.000 0.200 44 M C 0.520 176.854 176.300 0.056 0.000 0.487 44 M CA 1.431 56.764 55.300 0.055 0.000 0.553 44 M CB -2.620 30.012 32.600 0.054 0.000 2.042 44 M HN 1.369 nan 8.290 nan 0.000 0.758 45 G N -0.177 108.654 108.800 0.052 0.000 2.976 45 G HA2 0.798 4.756 3.960 -0.003 0.000 0.276 45 G HA3 0.798 4.756 3.960 -0.003 0.000 0.276 45 G C -0.881 174.076 174.900 0.095 0.000 1.207 45 G CA 0.196 45.341 45.100 0.075 0.000 0.803 45 G HN 0.526 nan 8.290 nan 0.000 0.572 46 Q N -1.766 118.078 119.800 0.073 0.000 2.575 46 Q HA 0.677 5.015 4.340 -0.003 0.000 0.290 46 Q C -0.874 175.113 176.000 -0.022 0.000 0.963 46 Q CA -0.873 54.939 55.803 0.016 0.000 0.783 46 Q CB 1.796 30.551 28.738 0.029 0.000 1.467 46 Q HN 1.411 nan 8.270 nan 0.000 0.402 47 G N 0.624 109.380 108.800 -0.073 0.000 2.649 47 G HA2 0.597 4.555 3.960 -0.003 0.000 0.290 47 G HA3 0.597 4.555 3.960 -0.003 0.000 0.290 47 G C -1.594 173.256 174.900 -0.083 0.000 1.426 47 G CA -0.942 44.127 45.100 -0.050 0.000 0.794 47 G HN 0.450 nan 8.290 nan 0.000 0.483 48 M N 1.561 121.129 119.600 -0.054 0.000 2.125 48 M HA 0.365 4.843 4.480 -0.003 0.000 0.321 48 M C -0.716 175.572 176.300 -0.021 0.000 0.983 48 M CA -0.663 54.607 55.300 -0.049 0.000 0.934 48 M CB 1.800 34.376 32.600 -0.040 0.000 1.542 48 M HN 0.204 nan 8.290 nan 0.000 0.424 49 V N 3.070 122.978 119.914 -0.011 0.000 2.432 49 V HA 0.264 4.382 4.120 -0.003 0.000 0.275 49 V C 0.432 176.538 176.094 0.021 0.000 1.043 49 V CA -0.500 61.805 62.300 0.009 0.000 0.925 49 V CB 1.359 33.196 31.823 0.024 0.000 0.985 49 V HN 0.852 nan 8.190 nan 0.000 0.466 50 S N 3.216 118.928 115.700 0.021 0.000 2.576 50 S HA 0.249 4.717 4.470 -0.003 0.000 0.276 50 S C 1.178 175.809 174.600 0.050 0.000 1.339 50 S CA 0.136 58.355 58.200 0.031 0.000 1.039 50 S CB 1.181 64.394 63.200 0.022 0.000 0.902 50 S HN 1.032 nan 8.310 nan 0.000 0.516 51 T N -2.275 112.316 114.554 0.063 0.000 2.954 51 T HA 0.225 4.574 4.350 -0.003 0.000 0.252 51 T C -0.032 174.712 174.700 0.073 0.000 0.983 51 T CA 0.168 62.321 62.100 0.090 0.000 0.941 51 T CB -0.423 68.520 68.868 0.124 0.000 1.141 51 T HN 0.528 nan 8.240 nan 0.000 0.500 52 D N 1.528 121.957 120.400 0.049 0.000 2.882 52 D HA -0.127 4.511 4.640 -0.003 0.000 0.229 52 D C -0.058 176.264 176.300 0.037 0.000 1.167 52 D CA 1.225 55.244 54.000 0.031 0.000 0.759 52 D CB -1.627 39.186 40.800 0.021 0.000 1.088 52 D HN 0.921 nan 8.370 nan 0.000 0.425 53 I N -4.554 116.052 120.570 0.060 0.000 2.740 53 I HA 0.748 4.916 4.170 -0.003 0.000 0.303 53 I C -0.219 175.916 176.117 0.029 0.000 1.044 53 I CA -0.746 60.600 61.300 0.076 0.000 1.064 53 I CB 2.488 40.582 38.000 0.157 0.000 1.249 53 I HN -0.192 nan 8.210 nan 0.000 0.433 54 S N 3.103 118.800 115.700 -0.004 0.000 2.599 54 S HA 0.888 5.357 4.470 -0.003 0.000 0.294 54 S C -0.965 173.615 174.600 -0.034 0.000 1.094 54 S CA -0.554 57.552 58.200 -0.156 0.000 0.931 54 S CB 1.838 64.924 63.200 -0.189 0.000 1.093 54 S HN 0.685 nan 8.310 nan 0.000 0.488 55 F N -1.538 118.401 119.950 -0.017 0.000 2.713 55 F HA 0.713 5.238 4.527 -0.003 0.000 0.311 55 F C -0.852 174.943 175.800 -0.008 0.000 1.141 55 F CA -0.908 57.078 58.000 -0.022 0.000 0.939 55 F CB 1.134 40.114 39.000 -0.034 0.000 1.325 55 F HN 0.315 nan 8.300 nan 0.000 0.453 56 T N 2.660 117.368 114.554 0.258 0.000 2.791 56 T HA 0.543 4.892 4.350 -0.003 0.000 0.288 56 T C -0.160 174.658 174.700 0.197 0.000 0.999 56 T CA -0.697 61.515 62.100 0.187 0.000 0.952 56 T CB 1.098 70.016 68.868 0.082 0.000 0.938 56 T HN 0.814 nan 8.240 nan 0.000 0.444 57 V N 2.523 122.575 119.914 0.230 0.000 3.051 57 V HA 0.461 4.579 4.120 -0.003 0.000 0.306 57 V C -2.510 173.623 176.094 0.064 0.000 1.083 57 V CA -2.300 60.066 62.300 0.110 0.000 1.104 57 V CB -0.326 31.573 31.823 0.127 0.000 1.027 57 V HN 0.503 nan 8.190 nan 0.000 0.483 58 P HA 0.104 nan 4.420 nan 0.000 0.266 58 P C -0.239 177.088 177.300 0.045 0.000 1.193 58 P CA -0.035 63.081 63.100 0.027 0.000 0.770 58 P CB 0.148 31.857 31.700 0.015 0.000 0.836 59 V N 2.066 122.005 119.914 0.042 0.000 2.752 59 V HA 0.154 4.272 4.120 -0.003 0.000 0.306 59 V C 1.792 177.914 176.094 0.047 0.000 1.099 59 V CA 1.496 63.823 62.300 0.045 0.000 1.240 59 V CB -0.972 30.872 31.823 0.034 0.000 0.887 59 V HN 1.053 nan 8.190 nan 0.000 0.499 60 G N 2.913 111.747 108.800 0.057 0.000 2.175 60 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.244 60 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.244 60 G C 0.259 175.207 174.900 0.079 0.000 0.982 60 G CA 0.532 45.668 45.100 0.059 0.000 0.641 60 G HN 1.506 nan 8.290 nan 0.000 0.527 61 T N -1.798 112.812 114.554 0.092 0.000 2.907 61 T HA 0.779 5.128 4.350 -0.003 0.000 0.290 61 T C -0.337 174.486 174.700 0.205 0.000 1.066 61 T CA -0.211 61.956 62.100 0.111 0.000 1.012 61 T CB 2.567 71.454 68.868 0.031 0.000 1.184 61 T HN 1.496 nan 8.240 nan 0.000 0.522 62 Y N -0.969 119.367 120.300 0.059 0.000 2.659 62 Y HA 0.846 5.394 4.550 -0.003 0.000 0.333 62 Y C -0.028 175.931 175.900 0.099 0.000 1.064 62 Y CA -1.830 56.319 58.100 0.081 0.000 1.141 62 Y CB 0.772 39.272 38.460 0.066 0.000 1.316 62 Y HN 0.954 nan 8.280 nan 0.000 0.509 63 G N 1.928 110.788 108.800 0.100 0.000 2.404 63 G HA2 0.425 4.383 3.960 -0.003 0.000 0.316 63 G HA3 0.425 4.383 3.960 -0.003 0.000 0.316 63 G C -1.073 173.825 174.900 -0.004 0.000 1.074 63 G CA -1.010 44.116 45.100 0.044 0.000 0.989 63 G HN 0.779 nan 8.290 nan 0.000 0.430 64 R N 3.368 123.711 120.500 -0.263 0.000 2.221 64 R HA 0.282 4.620 4.340 -0.003 0.000 0.327 64 R C -0.171 176.152 176.300 0.039 0.000 1.033 64 R CA -0.800 55.262 56.100 -0.063 0.000 0.887 64 R CB 0.523 30.734 30.300 -0.148 0.000 1.057 64 R HN 0.247 nan 8.270 nan 0.000 0.455 65 I N 4.551 125.185 120.570 0.107 0.000 2.294 65 I HA 0.222 4.390 4.170 -0.003 0.000 0.295 65 I C 0.387 176.544 176.117 0.067 0.000 1.098 65 I CA -0.026 61.329 61.300 0.092 0.000 1.277 65 I CB 0.203 38.266 38.000 0.105 0.000 1.434 65 I HN 0.645 nan 8.210 nan 0.000 0.498 66 A N 9.843 132.689 122.820 0.043 0.000 2.330 66 A HA 0.913 5.232 4.320 -0.003 0.000 0.329 66 A C -2.550 175.048 177.584 0.023 0.000 1.135 66 A CA -1.534 50.524 52.037 0.035 0.000 0.817 66 A CB 1.094 20.105 19.000 0.019 0.000 1.269 66 A HN 0.409 nan 8.150 nan 0.000 0.469 67 P HA 0.246 nan 4.420 nan 0.000 0.275 67 P C -0.727 176.569 177.300 -0.007 0.000 1.228 67 P CA -0.221 62.886 63.100 0.011 0.000 0.786 67 P CB 0.484 32.197 31.700 0.022 0.000 0.927 68 R N 1.422 121.911 120.500 -0.018 0.000 2.442 68 R HA 0.162 4.500 4.340 -0.003 0.000 0.291 68 R C 1.438 177.720 176.300 -0.029 0.000 1.069 68 R CA -0.048 56.035 56.100 -0.029 0.000 1.022 68 R CB 0.114 30.395 30.300 -0.032 0.000 0.976 68 R HN 0.492 nan 8.270 nan 0.000 0.443 69 S N 2.023 117.707 115.700 -0.026 0.000 2.368 69 S HA -0.133 4.335 4.470 -0.003 0.000 0.225 69 S C 1.944 176.526 174.600 -0.029 0.000 1.030 69 S CA 1.502 59.688 58.200 -0.024 0.000 0.999 69 S CB -0.119 63.069 63.200 -0.020 0.000 0.844 69 S HN 0.923 nan 8.310 nan 0.000 0.459 70 G N 1.845 110.629 108.800 -0.028 0.000 2.421 70 G HA2 -0.142 3.817 3.960 -0.003 0.000 0.216 70 G HA3 -0.142 3.817 3.960 -0.003 0.000 0.216 70 G C 1.270 176.143 174.900 -0.046 0.000 1.171 70 G CA 0.667 45.751 45.100 -0.025 0.000 0.775 70 G HN 0.470 nan 8.290 nan 0.000 0.543 71 L N 0.547 121.728 121.223 -0.070 0.000 2.217 71 L HA 0.085 4.423 4.340 -0.003 0.000 0.211 71 L C 3.286 180.050 176.870 -0.177 0.000 1.107 71 L CA 0.663 55.406 54.840 -0.162 0.000 0.783 71 L CB -0.379 41.555 42.059 -0.208 0.000 0.919 71 L HN 0.294 nan 8.230 nan 0.000 0.442 72 A N 0.073 122.835 122.820 -0.097 0.000 1.873 72 A HA -0.100 4.219 4.320 -0.003 0.000 0.215 72 A C 2.339 179.892 177.584 -0.050 0.000 1.186 72 A CA 1.563 53.563 52.037 -0.062 0.000 0.616 72 A CB -0.661 18.324 19.000 -0.025 0.000 0.823 72 A HN 0.152 nan 8.150 nan 0.000 0.442 73 V N -0.379 119.510 119.914 -0.043 0.000 2.323 73 V HA -0.167 3.952 4.120 -0.003 0.000 0.244 73 V C 2.515 178.588 176.094 -0.034 0.000 1.041 73 V CA 2.374 64.656 62.300 -0.029 0.000 1.025 73 V CB -0.527 31.283 31.823 -0.021 0.000 0.656 73 V HN 0.484 nan 8.190 nan 0.000 0.451 74 K N 0.282 120.654 120.400 -0.047 0.000 2.076 74 K HA 0.050 4.368 4.320 -0.003 0.000 0.204 74 K C 1.512 178.079 176.600 -0.055 0.000 1.051 74 K CA 1.129 57.395 56.287 -0.035 0.000 0.949 74 K CB 0.014 32.501 32.500 -0.023 0.000 0.726 74 K HN 0.413 nan 8.250 nan 0.000 0.443 75 N N -1.164 117.454 118.700 -0.136 0.000 2.170 75 N HA 0.103 4.841 4.740 -0.003 0.000 0.222 75 N C -0.049 175.347 175.510 -0.189 0.000 1.218 75 N CA 0.705 53.633 53.050 -0.202 0.000 0.889 75 N CB 1.683 39.866 38.487 -0.507 0.000 1.083 75 N HN 0.252 nan 8.380 nan 0.000 0.520 76 G N 1.745 110.477 108.800 -0.113 0.000 2.249 76 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.273 76 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.273 76 G C -0.108 174.759 174.900 -0.054 0.000 1.036 76 G CA -0.068 45.013 45.100 -0.033 0.000 0.824 76 G HN 0.228 nan 8.290 nan 0.000 0.504 77 I N 0.123 120.601 120.570 -0.154 0.000 2.342 77 I HA 0.433 4.601 4.170 -0.003 0.000 0.291 77 I C 0.389 176.491 176.117 -0.025 0.000 1.010 77 I CA -0.499 60.702 61.300 -0.166 0.000 1.308 77 I CB 1.472 39.255 38.000 -0.361 0.000 1.400 77 I HN 0.348 nan 8.210 nan 0.000 0.488 78 Q N 4.836 124.670 119.800 0.057 0.000 2.337 78 Q HA 0.398 4.737 4.340 -0.003 0.000 0.266 78 Q C -0.401 175.680 176.000 0.134 0.000 1.023 78 Q CA -0.615 55.281 55.803 0.155 0.000 0.829 78 Q CB 1.592 30.529 28.738 0.332 0.000 1.306 78 Q HN 0.771 nan 8.270 nan 0.000 0.449 79 T N 0.537 115.148 114.554 0.095 0.000 2.919 79 T HA 0.661 5.009 4.350 -0.003 0.000 0.302 79 T C 0.508 175.279 174.700 0.119 0.000 1.031 79 T CA -0.154 61.976 62.100 0.049 0.000 1.127 79 T CB 1.026 69.919 68.868 0.042 0.000 0.952 79 T HN 0.634 nan 8.240 nan 0.000 0.540 80 G N 0.217 108.990 108.800 -0.046 0.000 2.667 80 G HA2 0.723 4.682 3.960 -0.003 0.000 0.310 80 G HA3 0.723 4.682 3.960 -0.003 0.000 0.310 80 G C 0.415 175.330 174.900 0.025 0.000 1.259 80 G CA -0.407 44.730 45.100 0.062 0.000 1.019 80 G HN 1.490 nan 8.290 nan 0.000 0.496 81 A N -1.131 121.731 122.820 0.070 0.000 5.395 81 A HA 0.264 4.582 4.320 -0.003 0.000 0.324 81 A C 2.268 179.880 177.584 0.047 0.000 1.813 81 A CA 3.426 55.482 52.037 0.031 0.000 0.714 81 A CB -1.379 17.606 19.000 -0.026 0.000 1.374 81 A HN 2.940 nan 8.150 nan 0.000 0.390 82 G N -4.280 104.540 108.800 0.033 0.000 2.179 82 G HA2 0.119 4.078 3.960 -0.003 0.000 0.220 82 G HA3 0.119 4.078 3.960 -0.003 0.000 0.220 82 G C 0.342 175.333 174.900 0.153 0.000 0.990 82 G CA 0.688 45.837 45.100 0.083 0.000 0.646 82 G HN 1.963 nan 8.290 nan 0.000 0.517 83 V N 1.973 121.957 119.914 0.117 0.000 2.353 83 V HA 0.493 4.611 4.120 -0.003 0.000 0.264 83 V C 0.513 176.677 176.094 0.116 0.000 1.049 83 V CA -0.461 61.943 62.300 0.174 0.000 0.896 83 V CB 1.480 33.277 31.823 -0.044 0.000 1.025 83 V HN 0.274 nan 8.190 nan 0.000 0.475 84 V N 5.174 125.245 119.914 0.262 0.000 2.311 84 V HA 0.314 4.433 4.120 -0.003 0.000 0.275 84 V C 0.169 176.392 176.094 0.215 0.000 1.022 84 V CA -0.853 61.530 62.300 0.139 0.000 0.830 84 V CB 1.111 33.053 31.823 0.198 0.000 1.012 84 V HN 0.759 nan 8.190 nan 0.000 0.452 85 D N 3.238 123.702 120.400 0.106 0.000 2.382 85 D HA 0.068 4.706 4.640 -0.003 0.000 0.240 85 D C 1.164 177.570 176.300 0.177 0.000 1.146 85 D CA -0.208 53.872 54.000 0.133 0.000 0.897 85 D CB 1.378 42.219 40.800 0.068 0.000 1.197 85 D HN 0.438 nan 8.370 nan 0.000 0.432 86 R N 0.872 121.467 120.500 0.159 0.000 2.189 86 R HA -0.142 4.197 4.340 -0.003 0.000 0.223 86 R C 0.957 177.322 176.300 0.109 0.000 1.092 86 R CA 1.297 57.484 56.100 0.144 0.000 0.989 86 R CB 0.149 30.521 30.300 0.120 0.000 0.876 86 R HN 0.435 nan 8.270 nan 0.000 0.457 87 D N -1.222 119.238 120.400 0.101 0.000 2.339 87 D HA -0.156 4.482 4.640 -0.003 0.000 0.217 87 D C -0.131 176.223 176.300 0.089 0.000 1.050 87 D CA -0.207 53.838 54.000 0.075 0.000 0.856 87 D CB -0.455 40.379 40.800 0.056 0.000 0.922 87 D HN 0.167 nan 8.370 nan 0.000 0.518 88 Y N 2.243 122.524 120.300 -0.033 0.000 2.496 88 Y HA 0.270 4.818 4.550 -0.002 0.000 0.334 88 Y C 1.196 177.031 175.900 -0.107 0.000 1.080 88 Y CA 0.222 58.279 58.100 -0.072 0.000 1.355 88 Y CB 0.964 39.367 38.460 -0.095 0.000 1.193 88 Y HN -0.025 nan 8.280 nan 0.000 0.523 89 T N 1.313 115.480 114.554 -0.646 0.000 3.040 89 T HA 0.382 4.731 4.350 -0.003 0.000 0.266 89 T C 0.799 175.087 174.700 -0.687 0.000 1.005 89 T CA 0.122 61.907 62.100 -0.525 0.000 0.906 89 T CB -0.273 68.441 68.868 -0.257 0.000 1.082 89 T HN 0.713 nan 8.240 nan 0.000 0.531 90 G N 0.659 108.718 108.800 -1.236 0.000 2.563 90 G HA2 0.415 4.373 3.960 -0.003 0.000 0.283 90 G HA3 0.415 4.373 3.960 -0.003 0.000 0.283 90 G C -0.614 173.983 174.900 -0.505 0.000 1.309 90 G CA -0.720 43.930 45.100 -0.751 0.000 1.022 90 G HN 0.463 nan 8.290 nan 0.000 0.501 91 E N -0.854 119.255 120.200 -0.151 0.000 2.376 91 E HA 0.128 4.477 4.350 -0.003 0.000 0.266 91 E C -0.320 176.350 176.600 0.117 0.000 1.009 91 E CA -0.352 56.029 56.400 -0.032 0.000 0.902 91 E CB 0.718 30.419 29.700 0.001 0.000 0.972 91 E HN 0.030 nan 8.360 nan 0.000 0.439 92 V N 6.510 126.469 119.914 0.075 0.000 2.370 92 V HA 0.063 4.181 4.120 -0.003 0.000 0.257 92 V C 0.183 176.332 176.094 0.092 0.000 1.064 92 V CA 0.186 62.551 62.300 0.109 0.000 0.975 92 V CB 0.163 31.989 31.823 0.006 0.000 1.067 92 V HN 0.557 nan 8.190 nan 0.000 0.485 93 K N 3.700 124.142 120.400 0.069 0.000 2.130 93 K HA 0.633 4.951 4.320 -0.003 0.000 0.268 93 K C -0.820 175.793 176.600 0.021 0.000 0.983 93 K CA -0.708 55.604 56.287 0.041 0.000 0.893 93 K CB 2.180 34.695 32.500 0.024 0.000 1.066 93 K HN 0.382 nan 8.250 nan 0.000 0.450 94 V N 3.356 123.281 119.914 0.017 0.000 2.350 94 V HA 0.132 4.251 4.120 -0.003 0.000 0.276 94 V C -0.089 175.975 176.094 -0.051 0.000 1.028 94 V CA -0.930 61.371 62.300 0.002 0.000 0.860 94 V CB 1.345 33.185 31.823 0.027 0.000 0.990 94 V HN 0.474 nan 8.190 nan 0.000 0.453 95 V N 7.212 127.066 119.914 -0.100 0.000 2.530 95 V HA 0.361 4.479 4.120 -0.003 0.000 0.282 95 V C 0.044 175.965 176.094 -0.288 0.000 1.048 95 V CA -0.095 62.074 62.300 -0.218 0.000 0.997 95 V CB 1.180 32.840 31.823 -0.272 0.000 0.987 95 V HN 0.606 nan 8.190 nan 0.000 0.477 96 L N 5.455 126.480 121.223 -0.330 0.000 2.385 96 L HA 0.585 4.924 4.340 -0.003 0.000 0.273 96 L C -0.954 175.686 176.870 -0.384 0.000 0.990 96 L CA -0.314 54.364 54.840 -0.269 0.000 0.821 96 L CB 2.024 44.042 42.059 -0.067 0.000 1.279 96 L HN 0.467 nan 8.230 nan 0.000 0.412 97 F N 1.667 121.554 119.950 -0.106 0.000 2.421 97 F HA 0.317 4.844 4.527 0.000 0.000 0.337 97 F C 0.572 176.154 175.800 -0.363 0.000 1.105 97 F CA -0.555 57.298 58.000 -0.246 0.000 1.049 97 F CB 1.309 40.113 39.000 -0.327 0.000 1.139 97 F HN 0.412 nan 8.300 nan 0.000 0.479 98 N N 2.359 120.981 118.700 -0.129 0.000 2.501 98 N HA 0.121 4.860 4.740 -0.003 0.000 0.245 98 N C 0.231 175.619 175.510 -0.203 0.000 0.974 98 N CA -0.260 52.705 53.050 -0.143 0.000 0.941 98 N CB 0.162 38.644 38.487 -0.009 0.000 1.122 98 N HN 0.506 nan 8.380 nan 0.000 0.507 99 H N 0.176 119.271 119.070 0.043 0.000 2.539 99 H HA 0.091 4.645 4.556 -0.003 0.000 0.267 99 H C 0.616 175.948 175.328 0.007 0.000 0.982 99 H CA 0.112 56.171 56.048 0.018 0.000 1.146 99 H CB 0.135 29.896 29.762 -0.002 0.000 1.382 99 H HN 0.571 nan 8.280 nan 0.000 0.577 100 S N 0.038 115.779 115.700 0.068 0.000 2.707 100 S HA 0.111 4.579 4.470 -0.003 0.000 0.276 100 S C 1.113 175.740 174.600 0.046 0.000 1.179 100 S CA -0.705 57.525 58.200 0.049 0.000 0.992 100 S CB 1.858 65.070 63.200 0.021 0.000 1.030 100 S HN 0.043 nan 8.310 nan 0.000 0.554 101 Q N -0.069 119.755 119.800 0.039 0.000 2.403 101 Q HA 0.242 4.580 4.340 -0.003 0.000 0.203 101 Q C -0.189 175.834 176.000 0.040 0.000 0.932 101 Q CA 0.444 56.269 55.803 0.037 0.000 0.945 101 Q CB 0.013 28.769 28.738 0.030 0.000 1.045 101 Q HN 0.548 nan 8.270 nan 0.000 0.511 102 R N 0.754 121.283 120.500 0.048 0.000 2.562 102 R HA 0.253 4.592 4.340 -0.003 0.000 0.298 102 R C -0.785 175.565 176.300 0.084 0.000 0.961 102 R CA -0.708 55.428 56.100 0.060 0.000 0.881 102 R CB 1.310 31.649 30.300 0.065 0.000 1.159 102 R HN -0.031 nan 8.270 nan 0.000 0.450 103 D N 2.005 122.454 120.400 0.082 0.000 2.399 103 D HA -0.038 4.601 4.640 -0.003 0.000 0.241 103 D C -0.727 175.674 176.300 0.169 0.000 1.133 103 D CA 0.522 54.583 54.000 0.101 0.000 0.890 103 D CB 0.597 41.434 40.800 0.061 0.000 1.201 103 D HN 0.330 nan 8.370 nan 0.000 0.432 104 F N 1.066 121.015 119.950 -0.000 0.000 2.347 104 F HA 0.459 4.985 4.527 -0.002 0.000 0.366 104 F C -0.310 175.489 175.800 -0.002 0.000 1.107 104 F CA -0.910 57.089 58.000 -0.001 0.000 1.058 104 F CB 0.724 39.720 39.000 -0.005 0.000 1.236 104 F HN 0.298 nan 8.300 nan 0.000 0.456 105 A N 8.003 130.626 122.820 -0.328 0.000 2.309 105 A HA 0.588 4.907 4.320 -0.003 0.000 0.290 105 A C -0.620 176.618 177.584 -0.577 0.000 1.206 105 A CA -0.395 51.440 52.037 -0.336 0.000 0.850 105 A CB 0.107 19.008 19.000 -0.165 0.000 1.118 105 A HN 0.810 nan 8.150 nan 0.000 0.523 106 I N 2.964 123.270 120.570 -0.440 0.000 2.441 106 I HA 0.354 4.522 4.170 -0.003 0.000 0.295 106 I C -0.075 175.938 176.117 -0.174 0.000 0.994 106 I CA -0.672 60.408 61.300 -0.367 0.000 1.144 106 I CB 1.884 39.712 38.000 -0.286 0.000 1.314 106 I HN 0.503 nan 8.210 nan 0.000 0.445 107 K N 4.835 125.163 120.400 -0.120 0.000 2.267 107 K HA 0.371 4.690 4.320 -0.003 0.000 0.246 107 K C -0.570 176.018 176.600 -0.020 0.000 0.954 107 K CA -1.043 55.208 56.287 -0.060 0.000 0.824 107 K CB 1.989 34.462 32.500 -0.045 0.000 1.167 107 K HN 0.463 nan 8.250 nan 0.000 0.431 108 K N 0.109 120.505 120.400 -0.006 0.000 2.550 108 K HA -0.051 4.268 4.320 -0.003 0.000 0.280 108 K C 0.763 177.386 176.600 0.039 0.000 0.987 108 K CA 1.685 57.982 56.287 0.017 0.000 1.048 108 K CB -0.081 32.423 32.500 0.007 0.000 0.879 108 K HN 0.777 nan 8.250 nan 0.000 0.491 109 G N 2.843 111.690 108.800 0.079 0.000 2.225 109 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.254 109 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.254 109 G C -0.428 174.614 174.900 0.236 0.000 0.988 109 G CA 0.275 45.449 45.100 0.123 0.000 0.625 109 G HN 0.746 nan 8.290 nan 0.000 0.527 110 D N 1.176 121.663 120.400 0.144 0.000 2.424 110 D HA 0.384 5.022 4.640 -0.003 0.000 0.244 110 D C 1.073 177.424 176.300 0.085 0.000 1.134 110 D CA 0.064 54.127 54.000 0.105 0.000 0.881 110 D CB 0.428 41.240 40.800 0.021 0.000 1.191 110 D HN 0.346 nan 8.370 nan 0.000 0.445 111 R N 1.553 122.038 120.500 -0.025 0.000 2.347 111 R HA 0.185 4.524 4.340 -0.003 0.000 0.304 111 R C 0.717 176.986 176.300 -0.051 0.000 1.072 111 R CA -0.223 55.754 56.100 -0.205 0.000 0.980 111 R CB 0.895 31.023 30.300 -0.287 0.000 0.986 111 R HN 0.343 nan 8.270 nan 0.000 0.448 112 V N -1.583 118.305 119.914 -0.043 0.000 3.497 112 V HA 0.494 4.613 4.120 -0.003 0.000 0.272 112 V C 0.386 176.493 176.094 0.022 0.000 1.474 112 V CA 0.439 62.769 62.300 0.051 0.000 1.025 112 V CB 0.443 32.315 31.823 0.083 0.000 0.820 112 V HN 0.708 nan 8.190 nan 0.000 0.437 113 A N 0.903 123.711 122.820 -0.020 0.000 2.534 113 A HA 0.859 5.177 4.320 -0.003 0.000 0.300 113 A C -1.454 176.110 177.584 -0.032 0.000 1.223 113 A CA -0.304 51.728 52.037 -0.009 0.000 0.666 113 A CB 1.406 20.419 19.000 0.022 0.000 1.316 113 A HN 0.625 nan 8.150 nan 0.000 0.468 114 Q N -0.373 119.421 119.800 -0.010 0.000 2.389 114 Q HA 0.729 5.067 4.340 -0.003 0.000 0.277 114 Q C -1.786 174.225 176.000 0.018 0.000 1.082 114 Q CA -0.831 54.967 55.803 -0.009 0.000 0.810 114 Q CB 1.952 30.672 28.738 -0.030 0.000 1.374 114 Q HN 0.828 nan 8.270 nan 0.000 0.422 115 L N 3.026 124.270 121.223 0.036 0.000 2.265 115 L HA 0.545 4.884 4.340 -0.003 0.000 0.289 115 L C -1.527 175.367 176.870 0.039 0.000 1.033 115 L CA -0.453 54.390 54.840 0.006 0.000 0.814 115 L CB 0.953 42.939 42.059 -0.122 0.000 1.203 115 L HN 0.746 nan 8.230 nan 0.000 0.423 116 I N 5.876 126.431 120.570 -0.026 0.000 2.377 116 I HA 0.261 4.430 4.170 -0.003 0.000 0.293 116 I C -0.257 175.789 176.117 -0.120 0.000 0.987 116 I CA -0.505 60.770 61.300 -0.041 0.000 1.185 116 I CB 1.503 39.464 38.000 -0.064 0.000 1.341 116 I HN 0.470 nan 8.210 nan 0.000 0.455 117 L N 6.593 127.779 121.223 -0.063 0.000 2.399 117 L HA 0.229 4.568 4.340 -0.003 0.000 0.257 117 L C 0.171 176.967 176.870 -0.124 0.000 1.236 117 L CA -0.378 54.401 54.840 -0.103 0.000 1.144 117 L CB -0.657 41.384 42.059 -0.031 0.000 1.379 117 L HN 0.514 nan 8.230 nan 0.000 0.414 118 E N 2.985 123.026 120.200 -0.265 0.000 2.366 118 E HA 0.081 4.430 4.350 -0.003 0.000 0.266 118 E C -0.156 176.420 176.600 -0.040 0.000 1.015 118 E CA 0.061 56.347 56.400 -0.191 0.000 0.906 118 E CB 0.948 30.437 29.700 -0.351 0.000 0.979 118 E HN 0.358 nan 8.360 nan 0.000 0.443 119 K N 3.234 123.647 120.400 0.021 0.000 2.322 119 K HA 0.323 4.642 4.320 -0.003 0.000 0.283 119 K C 0.460 177.122 176.600 0.104 0.000 1.042 119 K CA -0.031 56.291 56.287 0.059 0.000 0.958 119 K CB 0.422 32.946 32.500 0.039 0.000 0.984 119 K HN 0.454 nan 8.250 nan 0.000 0.473 120 I N -1.923 118.719 120.570 0.119 0.000 3.074 120 I HA 0.405 4.574 4.170 -0.003 0.000 0.310 120 I C -0.749 175.414 176.117 0.076 0.000 1.153 120 I CA -1.444 59.929 61.300 0.121 0.000 0.993 120 I CB 1.823 39.928 38.000 0.173 0.000 1.237 120 I HN 0.066 nan 8.210 nan 0.000 0.443 121 V N 3.177 123.124 119.914 0.055 0.000 2.368 121 V HA 0.199 4.318 4.120 -0.003 0.000 0.266 121 V C -0.057 176.056 176.094 0.032 0.000 1.045 121 V CA -0.022 62.300 62.300 0.038 0.000 0.899 121 V CB 0.627 32.466 31.823 0.027 0.000 1.006 121 V HN 0.953 nan 8.190 nan 0.000 0.470 122 D N 2.380 122.800 120.400 0.034 0.000 2.433 122 D HA 0.025 4.663 4.640 -0.003 0.000 0.211 122 D C 0.448 176.759 176.300 0.019 0.000 1.114 122 D CA -0.015 54.001 54.000 0.027 0.000 0.837 122 D CB 0.410 41.235 40.800 0.042 0.000 0.984 122 D HN 0.627 nan 8.370 nan 0.000 0.505 123 D N -0.121 120.290 120.400 0.018 0.000 2.673 123 D HA 0.304 4.942 4.640 -0.003 0.000 0.278 123 D C 0.202 176.509 176.300 0.011 0.000 1.393 123 D CA -0.703 53.305 54.000 0.014 0.000 0.805 123 D CB -0.256 40.554 40.800 0.016 0.000 1.110 123 D HN 0.189 nan 8.370 nan 0.000 0.476 124 A N 1.262 124.087 122.820 0.009 0.000 2.483 124 A HA 0.350 4.668 4.320 -0.003 0.000 0.238 124 A C 0.793 178.380 177.584 0.005 0.000 1.070 124 A CA -0.361 51.680 52.037 0.007 0.000 0.770 124 A CB 0.251 19.255 19.000 0.006 0.000 1.008 124 A HN 0.343 nan 8.150 nan 0.000 0.497 125 Q N 2.027 121.830 119.800 0.005 0.000 2.267 125 Q HA 0.454 4.792 4.340 -0.003 0.000 0.255 125 Q C -0.972 175.029 176.000 0.002 0.000 0.923 125 Q CA -0.174 55.631 55.803 0.003 0.000 0.925 125 Q CB 0.785 29.525 28.738 0.004 0.000 1.195 125 Q HN 0.575 nan 8.270 nan 0.000 0.417 126 I N 2.655 123.226 120.570 0.001 0.000 2.379 126 I HA 0.165 4.333 4.170 -0.003 0.000 0.290 126 I C -0.433 175.684 176.117 -0.000 0.000 1.063 126 I CA -0.615 60.685 61.300 -0.001 0.000 1.351 126 I CB 0.696 38.695 38.000 -0.002 0.000 1.410 126 I HN 0.347 nan 8.210 nan 0.000 0.505 127 V N 7.364 127.278 119.914 0.000 0.000 2.604 127 V HA 0.368 4.486 4.120 -0.003 0.000 0.305 127 V C 0.002 176.096 176.094 -0.000 0.000 1.043 127 V CA -0.728 61.572 62.300 0.000 0.000 0.888 127 V CB 2.377 34.201 31.823 0.001 0.000 0.995 127 V HN 0.396 nan 8.190 nan 0.000 0.429 128 V N 5.615 125.529 119.914 -0.000 0.000 2.394 128 V HA 0.627 4.746 4.120 -0.003 0.000 0.282 128 V C -0.005 176.089 176.094 -0.000 0.000 1.031 128 V CA -0.409 61.891 62.300 -0.001 0.000 0.881 128 V CB 1.565 33.388 31.823 -0.001 0.000 0.982 128 V HN 0.753 nan 8.190 nan 0.000 0.451 129 V N 0.822 120.735 119.914 -0.000 0.000 3.046 129 V HA 0.641 4.760 4.120 -0.003 0.000 0.316 129 V C 0.497 176.591 176.094 -0.000 0.000 1.104 129 V CA -0.605 61.695 62.300 -0.000 0.000 1.006 129 V CB 2.144 33.967 31.823 0.000 0.000 1.058 129 V HN 0.595 nan 8.190 nan 0.000 0.440 130 D N 0.952 121.352 120.400 -0.000 0.000 2.117 130 D HA 0.082 4.720 4.640 -0.003 0.000 0.198 130 D C 0.740 177.039 176.300 -0.001 0.000 0.982 130 D CA 1.693 55.693 54.000 -0.000 0.000 0.828 130 D CB 0.338 41.138 40.800 -0.000 0.000 0.967 130 D HN 0.601 nan 8.370 nan 0.000 0.464 131 S N -1.147 114.553 115.700 -0.000 0.000 2.566 131 S HA 0.338 4.806 4.470 -0.003 0.000 0.273 131 S C 0.797 175.397 174.600 -0.000 0.000 1.157 131 S CA -0.648 57.552 58.200 -0.000 0.000 0.938 131 S CB 1.110 64.310 63.200 -0.000 0.000 1.087 131 S HN -0.058 nan 8.310 nan 0.000 0.474 132 L N 2.911 124.134 121.223 -0.000 0.000 2.044 132 L HA -0.034 4.305 4.340 -0.003 0.000 0.205 132 L C 2.237 179.107 176.870 0.000 0.000 1.075 132 L CA 1.263 56.102 54.840 -0.000 0.000 0.747 132 L CB -0.414 41.645 42.059 -0.000 0.000 0.903 132 L HN 0.729 nan 8.230 nan 0.000 0.435 133 E N -0.106 120.094 120.200 -0.000 0.000 2.049 133 E HA -0.183 4.165 4.350 -0.003 0.000 0.198 133 E C 0.462 177.062 176.600 0.000 0.000 1.007 133 E CA 0.933 57.333 56.400 -0.000 0.000 0.809 133 E CB 0.068 29.768 29.700 -0.000 0.000 0.749 133 E HN 0.312 nan 8.360 nan 0.000 0.450 134 E N 0.000 120.200 120.200 0.000 0.000 2.725 134 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 134 E CA 0.000 56.400 56.400 0.000 0.000 0.976 134 E CB 0.000 29.700 29.700 0.001 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440