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_A DATA FIRST_RESID 6 DATA SEQUENCE DKVLKIQLRS ASATVPTKXS ATAAGYDIYA SQDITIPAMG QGMVSTDISF DATA SEQUENCE TVPVGTYGRI APRSGLAVKN GIQTGAGVVD RDYTGEVKVV LFNHSQRDFA DATA SEQUENCE IKKGDRVAQL ILEKIVDDAQ IVVVDSL 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 0.000 176.308 176.300 0.013 0.000 2.045 6 D CA 0.000 54.008 54.000 0.013 0.000 0.868 6 D CB 0.000 40.807 40.800 0.012 0.000 0.688 7 K N 0.500 120.909 120.400 0.016 0.000 2.118 7 K HA 0.814 5.140 4.320 0.009 0.000 0.267 7 K C -0.508 176.098 176.600 0.010 0.000 0.991 7 K CA -0.857 55.438 56.287 0.014 0.000 0.916 7 K CB 2.537 35.047 32.500 0.017 0.000 1.041 7 K HN 0.379 nan 8.250 nan 0.000 0.455 8 V N 2.968 122.882 119.914 0.000 0.000 2.623 8 V HA 0.193 4.318 4.120 0.009 0.000 0.304 8 V C -1.091 174.983 176.094 -0.034 0.000 1.054 8 V CA -0.991 61.303 62.300 -0.011 0.000 0.882 8 V CB 1.846 33.668 31.823 -0.002 0.000 1.002 8 V HN 0.551 nan 8.190 nan 0.000 0.424 9 L N 5.893 127.069 121.223 -0.077 0.000 2.262 9 L HA 0.547 4.892 4.340 0.009 0.000 0.288 9 L C -0.044 176.780 176.870 -0.077 0.000 1.035 9 L CA 0.043 54.804 54.840 -0.132 0.000 0.820 9 L CB 0.707 42.562 42.059 -0.341 0.000 1.204 9 L HN 0.559 nan 8.230 nan 0.000 0.424 10 K N 6.493 126.886 120.400 -0.013 0.000 2.211 10 K HA 0.560 4.885 4.320 0.009 0.000 0.275 10 K C -0.922 175.713 176.600 0.058 0.000 1.024 10 K CA -0.479 55.818 56.287 0.017 0.000 0.887 10 K CB 1.434 33.950 32.500 0.027 0.000 1.084 10 K HN 0.453 nan 8.250 nan 0.000 0.463 11 I N 2.521 123.118 120.570 0.045 0.000 2.474 11 I HA 0.247 4.423 4.170 0.009 0.000 0.294 11 I C -0.325 175.824 176.117 0.053 0.000 1.005 11 I CA -0.567 60.781 61.300 0.080 0.000 1.113 11 I CB 1.680 39.711 38.000 0.052 0.000 1.289 11 I HN 0.659 nan 8.210 nan 0.000 0.436 12 Q N 5.883 125.716 119.800 0.056 0.000 2.333 12 Q HA 0.506 4.852 4.340 0.009 0.000 0.268 12 Q C -1.619 174.397 176.000 0.026 0.000 1.007 12 Q CA -0.675 55.141 55.803 0.023 0.000 0.810 12 Q CB 1.959 30.694 28.738 -0.005 0.000 1.264 12 Q HN 0.592 nan 8.270 nan 0.000 0.452 13 L N 5.172 126.406 121.223 0.019 0.000 2.283 13 L HA 0.331 4.676 4.340 0.009 0.000 0.287 13 L C 1.096 177.969 176.870 0.005 0.000 1.073 13 L CA -0.075 54.775 54.840 0.017 0.000 0.822 13 L CB 0.595 42.660 42.059 0.010 0.000 1.186 13 L HN 0.649 nan 8.230 nan 0.000 0.436 14 R N 1.160 121.663 120.500 0.005 0.000 2.246 14 R HA 0.058 4.404 4.340 0.009 0.000 0.199 14 R C 0.451 176.748 176.300 -0.004 0.000 0.984 14 R CA 0.326 56.423 56.100 -0.006 0.000 1.015 14 R CB 0.237 30.530 30.300 -0.011 0.000 0.930 14 R HN 0.726 nan 8.270 nan 0.000 0.475 15 S N -2.274 113.427 115.700 0.001 0.000 2.643 15 S HA 0.480 4.956 4.470 0.009 0.000 0.270 15 S C 0.195 174.793 174.600 -0.002 0.000 1.166 15 S CA -0.450 57.749 58.200 -0.002 0.000 0.815 15 S CB 1.465 64.664 63.200 -0.000 0.000 1.139 15 S HN -0.035 nan 8.310 nan 0.000 0.472 16 A N 1.014 123.831 122.820 -0.006 0.000 2.119 16 A HA 0.184 4.509 4.320 0.009 0.000 0.217 16 A C 1.852 179.429 177.584 -0.011 0.000 1.153 16 A CA 1.487 53.518 52.037 -0.010 0.000 0.692 16 A CB -1.127 17.867 19.000 -0.010 0.000 0.799 16 A HN 0.886 nan 8.150 nan 0.000 0.458 17 S N -0.147 115.549 115.700 -0.006 0.000 2.522 17 S HA 0.324 4.800 4.470 0.009 0.000 0.227 17 S C 1.098 175.698 174.600 0.000 0.000 0.986 17 S CA 0.370 58.568 58.200 -0.004 0.000 0.929 17 S CB -0.300 62.902 63.200 0.003 0.000 0.769 17 S HN 0.738 nan 8.310 nan 0.000 0.529 18 A N 1.529 124.351 122.820 0.004 0.000 2.332 18 A HA 0.567 4.892 4.320 0.009 0.000 0.258 18 A C 0.224 177.800 177.584 -0.014 0.000 1.087 18 A CA -0.117 51.931 52.037 0.018 0.000 0.802 18 A CB 0.326 19.343 19.000 0.028 0.000 1.042 18 A HN 0.216 nan 8.150 nan 0.000 0.489 19 T N 0.975 115.525 114.554 -0.007 0.000 2.848 19 T HA 0.443 4.799 4.350 0.009 0.000 0.285 19 T C -0.312 174.381 174.700 -0.012 0.000 0.995 19 T CA -0.450 61.580 62.100 -0.118 0.000 0.970 19 T CB 1.300 69.899 68.868 -0.449 0.000 0.976 19 T HN 0.488 nan 8.240 nan 0.000 0.441 20 V N 5.476 125.374 119.914 -0.027 0.000 2.599 20 V HA 0.139 4.264 4.120 0.009 0.000 0.300 20 V C -1.888 174.279 176.094 0.120 0.000 1.034 20 V CA -1.301 61.024 62.300 0.041 0.000 1.115 20 V CB -0.245 31.590 31.823 0.021 0.000 0.934 20 V HN 0.715 nan 8.190 nan 0.000 0.485 21 P HA 0.175 nan 4.420 nan 0.000 0.268 21 P C -0.198 177.270 177.300 0.280 0.000 1.208 21 P CA 0.088 63.357 63.100 0.282 0.000 0.777 21 P CB 0.294 32.084 31.700 0.149 0.000 0.875 22 T N -0.856 113.889 114.554 0.317 0.000 2.863 22 T HA 0.714 5.069 4.350 0.009 0.000 0.285 22 T C -0.723 174.035 174.700 0.097 0.000 1.009 22 T CA -0.862 61.366 62.100 0.213 0.000 0.989 22 T CB 2.203 71.208 68.868 0.228 0.000 1.004 22 T HN 0.421 nan 8.240 nan 0.000 0.455 26 A N 2.693 125.473 122.820 -0.067 0.000 2.066 26 A HA 0.136 4.461 4.320 0.009 0.000 0.218 26 A C 1.600 179.141 177.584 -0.073 0.000 1.157 26 A CA 1.811 53.809 52.037 -0.066 0.000 0.670 26 A CB -0.734 18.243 19.000 -0.038 0.000 0.804 26 A HN 1.425 nan 8.150 nan 0.000 0.453 27 T N -2.556 111.957 114.554 -0.067 0.000 3.134 27 T HA 0.624 4.979 4.350 0.009 0.000 0.260 27 T C 0.519 175.173 174.700 -0.075 0.000 1.027 27 T CA 0.248 62.312 62.100 -0.061 0.000 0.913 27 T CB -0.039 68.805 68.868 -0.041 0.000 1.046 27 T HN 0.488 nan 8.240 nan 0.000 0.553 28 A N 0.761 123.517 122.820 -0.106 0.000 2.322 28 A HA 0.849 5.174 4.320 0.009 0.000 0.269 28 A C 1.654 179.151 177.584 -0.145 0.000 1.094 28 A CA -0.152 51.813 52.037 -0.120 0.000 0.807 28 A CB 0.259 19.172 19.000 -0.145 0.000 1.047 28 A HN 0.426 nan 8.150 nan 0.000 0.487 29 A N 1.458 124.206 122.820 -0.120 0.000 1.935 29 A HA 0.455 4.780 4.320 0.009 0.000 0.214 29 A C 1.227 178.728 177.584 -0.137 0.000 1.178 29 A CA 1.404 53.379 52.037 -0.103 0.000 0.640 29 A CB -0.520 18.442 19.000 -0.064 0.000 0.825 29 A HN 1.474 nan 8.150 nan 0.000 0.447 30 G N -2.519 106.178 108.800 -0.172 0.000 2.600 30 G HA2 0.546 4.511 3.960 0.009 0.000 0.303 30 G HA3 0.546 4.511 3.960 0.009 0.000 0.303 30 G C -1.389 173.330 174.900 -0.301 0.000 1.253 30 G CA -0.588 44.425 45.100 -0.146 0.000 0.974 30 G HN 0.088 nan 8.290 nan 0.000 0.483 31 Y N 0.357 120.598 120.300 -0.098 0.000 2.352 31 Y HA 0.287 4.842 4.550 0.009 0.000 0.339 31 Y C 0.190 176.032 175.900 -0.096 0.000 0.992 31 Y CA -0.872 57.176 58.100 -0.085 0.000 1.100 31 Y CB 1.683 40.073 38.460 -0.116 0.000 1.192 31 Y HN 0.335 nan 8.280 nan 0.000 0.458 32 D N 3.713 124.127 120.400 0.024 0.000 2.382 32 D HA 0.180 4.825 4.640 0.009 0.000 0.245 32 D C -0.289 175.899 176.300 -0.188 0.000 1.120 32 D CA 0.390 54.297 54.000 -0.155 0.000 0.890 32 D CB 1.454 42.074 40.800 -0.299 0.000 1.201 32 D HN 0.256 nan 8.370 nan 0.000 0.433 33 I N 2.202 122.610 120.570 -0.271 0.000 2.433 33 I HA 0.242 4.417 4.170 0.009 0.000 0.292 33 I C -0.471 175.488 176.117 -0.263 0.000 1.001 33 I CA -0.655 60.575 61.300 -0.117 0.000 1.119 33 I CB 0.806 38.810 38.000 0.006 0.000 1.289 33 I HN 0.242 nan 8.210 nan 0.000 0.438 34 Y N 3.206 123.541 120.300 0.058 0.000 2.429 34 Y HA 0.639 5.194 4.550 0.009 0.000 0.342 34 Y C 0.676 176.602 175.900 0.043 0.000 1.004 34 Y CA -0.941 57.187 58.100 0.046 0.000 1.075 34 Y CB 1.755 40.238 38.460 0.038 0.000 1.214 34 Y HN 0.637 nan 8.280 nan 0.000 0.455 35 A N 0.950 123.876 122.820 0.177 0.000 2.440 35 A HA 0.349 4.674 4.320 0.009 0.000 0.251 35 A C 0.857 178.502 177.584 0.101 0.000 1.089 35 A CA 0.196 52.297 52.037 0.107 0.000 0.779 35 A CB 0.048 19.084 19.000 0.060 0.000 1.022 35 A HN 0.910 nan 8.150 nan 0.000 0.492 36 S N 1.023 116.765 115.700 0.071 0.000 2.524 36 S HA 0.231 4.706 4.470 0.009 0.000 0.215 36 S C 0.390 175.005 174.600 0.026 0.000 0.986 36 S CA -0.068 58.160 58.200 0.047 0.000 0.911 36 S CB 0.038 63.265 63.200 0.045 0.000 0.805 36 S HN 0.755 nan 8.310 nan 0.000 0.501 37 Q N 0.932 120.745 119.800 0.022 0.000 2.379 37 Q HA 0.369 4.714 4.340 0.009 0.000 0.278 37 Q C -1.873 174.124 176.000 -0.005 0.000 1.068 37 Q CA -0.904 54.903 55.803 0.006 0.000 0.816 37 Q CB 1.567 30.308 28.738 0.005 0.000 1.387 37 Q HN 0.167 nan 8.270 nan 0.000 0.413 38 D N 1.778 122.168 120.400 -0.016 0.000 2.423 38 D HA 0.358 5.003 4.640 0.009 0.000 0.238 38 D C -0.351 175.928 176.300 -0.035 0.000 1.142 38 D CA 0.620 54.599 54.000 -0.034 0.000 0.884 38 D CB 0.783 41.562 40.800 -0.035 0.000 1.199 38 D HN 0.396 nan 8.370 nan 0.000 0.438 39 I N -0.280 120.257 120.570 -0.055 0.000 2.771 39 I HA 0.106 4.282 4.170 0.009 0.000 0.291 39 I C -1.414 174.661 176.117 -0.070 0.000 1.527 39 I CA -0.343 60.930 61.300 -0.045 0.000 1.024 39 I CB 2.031 40.015 38.000 -0.026 0.000 1.388 39 I HN 0.141 nan 8.210 nan 0.000 0.447 40 T N 7.019 121.546 114.554 -0.045 0.000 2.794 40 T HA 0.534 4.889 4.350 0.009 0.000 0.280 40 T C -0.257 174.448 174.700 0.010 0.000 0.987 40 T CA -0.410 61.665 62.100 -0.042 0.000 0.993 40 T CB 1.080 69.929 68.868 -0.031 0.000 0.939 40 T HN 0.227 nan 8.240 nan 0.000 0.449 41 I N 6.158 126.764 120.570 0.061 0.000 2.301 41 I HA 0.297 4.472 4.170 0.009 0.000 0.292 41 I C -2.113 174.067 176.117 0.105 0.000 1.046 41 I CA -3.677 57.687 61.300 0.106 0.000 1.282 41 I CB 0.235 38.347 38.000 0.187 0.000 1.409 41 I HN 0.286 nan 8.210 nan 0.000 0.484 42 P HA 0.160 nan 4.420 nan 0.000 0.274 42 P C -0.287 177.059 177.300 0.076 0.000 1.231 42 P CA -0.482 62.658 63.100 0.067 0.000 0.790 42 P CB 0.751 32.483 31.700 0.053 0.000 0.951 43 A N 4.182 127.045 122.820 0.071 0.000 2.548 43 A HA 0.191 4.517 4.320 0.009 0.000 0.247 43 A C 1.041 178.668 177.584 0.072 0.000 1.067 43 A CA 0.204 52.283 52.037 0.069 0.000 0.757 43 A CB -0.938 18.097 19.000 0.059 0.000 0.996 43 A HN 0.667 nan 8.150 nan 0.000 0.504 44 M N -0.052 119.599 119.600 0.085 0.000 2.576 44 M HA -0.182 4.303 4.480 0.009 0.000 0.200 44 M C 0.497 176.865 176.300 0.114 0.000 0.487 44 M CA 1.353 56.717 55.300 0.107 0.000 0.553 44 M CB -2.501 30.147 32.600 0.080 0.000 2.042 44 M HN 1.239 nan 8.290 nan 0.000 0.758 45 G N -0.202 108.669 108.800 0.118 0.000 3.058 45 G HA2 0.828 4.794 3.960 0.009 0.000 0.282 45 G HA3 0.828 4.794 3.960 0.009 0.000 0.282 45 G C -0.714 174.279 174.900 0.155 0.000 1.248 45 G CA 0.184 45.360 45.100 0.127 0.000 0.822 45 G HN 0.508 nan 8.290 nan 0.000 0.579 46 Q N -2.106 117.760 119.800 0.110 0.000 2.648 46 Q HA 0.708 5.053 4.340 0.009 0.000 0.300 46 Q C -0.812 175.182 176.000 -0.010 0.000 0.954 46 Q CA -0.977 54.848 55.803 0.038 0.000 0.757 46 Q CB 1.910 30.670 28.738 0.037 0.000 1.482 46 Q HN 1.455 nan 8.270 nan 0.000 0.437 47 G N 0.468 109.226 108.800 -0.070 0.000 2.601 47 G HA2 0.526 4.491 3.960 0.009 0.000 0.291 47 G HA3 0.526 4.491 3.960 0.009 0.000 0.291 47 G C -1.564 173.292 174.900 -0.073 0.000 1.456 47 G CA -0.943 44.131 45.100 -0.044 0.000 0.804 47 G HN 0.416 nan 8.290 nan 0.000 0.499 48 M N 1.627 121.199 119.600 -0.046 0.000 2.167 48 M HA 0.361 4.846 4.480 0.009 0.000 0.333 48 M C -0.443 175.847 176.300 -0.017 0.000 1.030 48 M CA -0.730 54.544 55.300 -0.044 0.000 0.963 48 M CB 1.785 34.364 32.600 -0.035 0.000 1.589 48 M HN 0.209 nan 8.290 nan 0.000 0.431 49 V N 3.039 122.948 119.914 -0.009 0.000 2.461 49 V HA 0.222 4.347 4.120 0.009 0.000 0.275 49 V C 0.410 176.517 176.094 0.022 0.000 1.047 49 V CA -0.404 61.904 62.300 0.012 0.000 0.955 49 V CB 1.384 33.223 31.823 0.027 0.000 0.988 49 V HN 0.842 nan 8.190 nan 0.000 0.471 50 S N 3.039 118.754 115.700 0.024 0.000 2.545 50 S HA 0.281 4.757 4.470 0.009 0.000 0.275 50 S C 1.129 175.760 174.600 0.051 0.000 1.299 50 S CA 0.031 58.251 58.200 0.033 0.000 1.048 50 S CB 1.270 64.483 63.200 0.023 0.000 0.938 50 S HN 1.018 nan 8.310 nan 0.000 0.496 51 T N -1.896 112.697 114.554 0.065 0.000 2.959 51 T HA 0.154 4.510 4.350 0.009 0.000 0.254 51 T C 0.044 174.790 174.700 0.078 0.000 1.003 51 T CA -0.175 61.980 62.100 0.091 0.000 0.950 51 T CB -0.151 68.790 68.868 0.122 0.000 1.090 51 T HN 0.550 nan 8.240 nan 0.000 0.503 52 D N 1.995 122.427 120.400 0.053 0.000 2.792 52 D HA -0.143 4.502 4.640 0.009 0.000 0.231 52 D C 0.241 176.568 176.300 0.045 0.000 1.160 52 D CA 1.124 55.145 54.000 0.037 0.000 0.697 52 D CB -1.446 39.370 40.800 0.026 0.000 1.070 52 D HN 0.817 nan 8.370 nan 0.000 0.426 53 I N -4.097 116.515 120.570 0.070 0.000 2.846 53 I HA 0.656 4.831 4.170 0.009 0.000 0.307 53 I C -0.320 175.820 176.117 0.039 0.000 1.053 53 I CA -0.709 60.640 61.300 0.082 0.000 1.050 53 I CB 2.507 40.604 38.000 0.161 0.000 1.239 53 I HN -0.227 nan 8.210 nan 0.000 0.439 54 S N 2.811 118.515 115.700 0.006 0.000 2.568 54 S HA 0.852 5.327 4.470 0.009 0.000 0.293 54 S C -0.930 173.661 174.600 -0.014 0.000 1.089 54 S CA -0.523 57.599 58.200 -0.131 0.000 0.945 54 S CB 1.805 64.905 63.200 -0.168 0.000 1.077 54 S HN 0.652 nan 8.310 nan 0.000 0.485 55 F N -1.173 118.775 119.950 -0.004 0.000 2.662 55 F HA 0.817 5.350 4.527 0.009 0.000 0.312 55 F C -0.788 175.011 175.800 -0.002 0.000 1.113 55 F CA -0.860 57.131 58.000 -0.014 0.000 0.951 55 F CB 1.340 40.323 39.000 -0.028 0.000 1.344 55 F HN 0.322 nan 8.300 nan 0.000 0.462 56 T N 2.483 117.207 114.554 0.282 0.000 2.847 56 T HA 0.530 4.886 4.350 0.009 0.000 0.291 56 T C -0.365 174.454 174.700 0.198 0.000 0.998 56 T CA -0.702 61.510 62.100 0.188 0.000 0.967 56 T CB 1.180 70.098 68.868 0.082 0.000 0.954 56 T HN 0.825 nan 8.240 nan 0.000 0.441 57 V N 2.353 122.399 119.914 0.221 0.000 3.003 57 V HA 0.571 4.696 4.120 0.009 0.000 0.305 57 V C -2.583 173.545 176.094 0.056 0.000 1.078 57 V CA -2.405 59.955 62.300 0.100 0.000 1.083 57 V CB -0.085 31.809 31.823 0.119 0.000 1.039 57 V HN 0.492 nan 8.190 nan 0.000 0.481 58 P HA 0.155 nan 4.420 nan 0.000 0.268 58 P C -0.186 177.137 177.300 0.038 0.000 1.208 58 P CA -0.157 62.956 63.100 0.020 0.000 0.777 58 P CB 0.242 31.946 31.700 0.007 0.000 0.875 59 V N 1.586 121.521 119.914 0.036 0.000 2.928 59 V HA 0.174 4.300 4.120 0.009 0.000 0.307 59 V C 1.784 177.905 176.094 0.044 0.000 1.105 59 V CA 1.808 64.133 62.300 0.041 0.000 1.223 59 V CB -0.725 31.117 31.823 0.032 0.000 0.930 59 V HN 1.046 nan 8.190 nan 0.000 0.499 60 G N 2.799 111.630 108.800 0.053 0.000 2.179 60 G HA2 -0.203 3.762 3.960 0.009 0.000 0.260 60 G HA3 -0.203 3.762 3.960 0.009 0.000 0.260 60 G C 0.260 175.205 174.900 0.076 0.000 0.977 60 G CA 0.635 45.770 45.100 0.057 0.000 0.641 60 G HN 1.481 nan 8.290 nan 0.000 0.533 61 T N -2.061 112.547 114.554 0.090 0.000 2.865 61 T HA 0.772 5.128 4.350 0.009 0.000 0.294 61 T C -0.507 174.308 174.700 0.191 0.000 1.119 61 T CA -0.213 61.947 62.100 0.099 0.000 1.007 61 T CB 2.591 71.470 68.868 0.018 0.000 1.225 61 T HN 1.557 nan 8.240 nan 0.000 0.515 62 Y N -0.959 119.376 120.300 0.057 0.000 2.602 62 Y HA 0.835 5.390 4.550 0.009 0.000 0.342 62 Y C -0.064 175.895 175.900 0.097 0.000 1.029 62 Y CA -1.607 56.541 58.100 0.080 0.000 1.080 62 Y CB 0.959 39.456 38.460 0.062 0.000 1.284 62 Y HN 0.972 nan 8.280 nan 0.000 0.485 63 G N 2.348 111.217 108.800 0.114 0.000 2.327 63 G HA2 0.408 4.373 3.960 0.009 0.000 0.302 63 G HA3 0.408 4.373 3.960 0.009 0.000 0.302 63 G C -1.033 173.863 174.900 -0.006 0.000 1.113 63 G CA -0.997 44.113 45.100 0.016 0.000 0.921 63 G HN 0.797 nan 8.290 nan 0.000 0.425 64 R N 3.607 123.963 120.500 -0.239 0.000 2.207 64 R HA 0.246 4.592 4.340 0.009 0.000 0.334 64 R C 0.113 176.434 176.300 0.035 0.000 1.013 64 R CA -0.825 55.254 56.100 -0.036 0.000 0.858 64 R CB 0.473 30.716 30.300 -0.094 0.000 1.094 64 R HN 0.302 nan 8.270 nan 0.000 0.457 65 I N 4.415 125.048 120.570 0.105 0.000 2.421 65 I HA 0.147 4.323 4.170 0.009 0.000 0.291 65 I C 0.479 176.629 176.117 0.056 0.000 1.089 65 I CA 0.267 61.615 61.300 0.080 0.000 1.354 65 I CB 0.219 38.276 38.000 0.095 0.000 1.413 65 I HN 0.645 nan 8.210 nan 0.000 0.513 66 A N 10.154 132.992 122.820 0.030 0.000 2.354 66 A HA 0.894 5.219 4.320 0.009 0.000 0.321 66 A C -2.545 175.044 177.584 0.008 0.000 1.125 66 A CA -1.550 50.501 52.037 0.023 0.000 0.799 66 A CB 1.561 20.566 19.000 0.010 0.000 1.293 66 A HN 0.464 nan 8.150 nan 0.000 0.452 67 P HA 0.185 nan 4.420 nan 0.000 0.275 67 P C -0.858 176.428 177.300 -0.023 0.000 1.228 67 P CA -0.292 62.803 63.100 -0.008 0.000 0.786 67 P CB 0.539 32.239 31.700 0.000 0.000 0.927 68 R N 1.779 122.258 120.500 -0.036 0.000 2.489 68 R HA 0.118 4.463 4.340 0.009 0.000 0.287 68 R C 1.451 177.727 176.300 -0.040 0.000 1.053 68 R CA -0.003 56.072 56.100 -0.042 0.000 1.036 68 R CB -0.235 30.038 30.300 -0.044 0.000 0.966 68 R HN 0.523 nan 8.270 nan 0.000 0.432 69 S N 2.361 118.042 115.700 -0.033 0.000 2.355 69 S HA -0.118 4.357 4.470 0.009 0.000 0.222 69 S C 1.938 176.519 174.600 -0.032 0.000 1.031 69 S CA 1.589 59.772 58.200 -0.028 0.000 0.993 69 S CB -0.093 63.094 63.200 -0.022 0.000 0.859 69 S HN 0.884 nan 8.310 nan 0.000 0.453 70 G N 1.475 110.257 108.800 -0.030 0.000 2.432 70 G HA2 -0.093 3.872 3.960 0.009 0.000 0.219 70 G HA3 -0.093 3.872 3.960 0.009 0.000 0.219 70 G C 1.305 176.178 174.900 -0.044 0.000 1.135 70 G CA 0.463 45.548 45.100 -0.026 0.000 0.767 70 G HN 0.423 nan 8.290 nan 0.000 0.550 71 L N 0.424 121.606 121.223 -0.070 0.000 2.109 71 L HA 0.046 4.391 4.340 0.009 0.000 0.207 71 L C 3.391 180.156 176.870 -0.176 0.000 1.086 71 L CA 0.705 55.453 54.840 -0.153 0.000 0.760 71 L CB -0.481 41.456 42.059 -0.203 0.000 0.910 71 L HN 0.291 nan 8.230 nan 0.000 0.437 72 A N 0.367 123.121 122.820 -0.111 0.000 1.859 72 A HA -0.208 4.117 4.320 0.009 0.000 0.217 72 A C 2.342 179.893 177.584 -0.055 0.000 1.198 72 A CA 2.300 54.293 52.037 -0.073 0.000 0.629 72 A CB -1.012 17.969 19.000 -0.032 0.000 0.830 72 A HN 0.179 nan 8.150 nan 0.000 0.446 73 V N 0.832 120.720 119.914 -0.043 0.000 2.287 73 V HA -0.285 3.840 4.120 0.009 0.000 0.248 73 V C 2.494 178.568 176.094 -0.032 0.000 1.053 73 V CA 2.667 64.951 62.300 -0.028 0.000 1.027 73 V CB -0.751 31.060 31.823 -0.019 0.000 0.646 73 V HN 0.910 nan 8.190 nan 0.000 0.447 74 K N -0.933 119.438 120.400 -0.048 0.000 2.354 74 K HA 0.142 4.468 4.320 0.009 0.000 0.194 74 K C 1.190 177.761 176.600 -0.048 0.000 1.038 74 K CA 0.676 56.944 56.287 -0.031 0.000 1.052 74 K CB 0.144 32.640 32.500 -0.007 0.000 0.861 74 K HN 0.374 nan 8.250 nan 0.000 0.535 75 N N 0.428 119.052 118.700 -0.128 0.000 2.166 75 N HA 0.085 4.831 4.740 0.009 0.000 0.213 75 N C 0.215 175.612 175.510 -0.190 0.000 1.222 75 N CA 0.667 53.596 53.050 -0.200 0.000 0.900 75 N CB 1.620 39.793 38.487 -0.523 0.000 1.055 75 N HN 0.396 nan 8.380 nan 0.000 0.515 76 G N 1.770 110.494 108.800 -0.128 0.000 2.176 76 G HA2 -0.217 3.748 3.960 0.009 0.000 0.252 76 G HA3 -0.217 3.748 3.960 0.009 0.000 0.252 76 G C -0.152 174.671 174.900 -0.129 0.000 1.024 76 G CA -0.228 44.838 45.100 -0.057 0.000 0.755 76 G HN 0.205 nan 8.290 nan 0.000 0.507 77 I N 0.426 120.872 120.570 -0.208 0.000 2.325 77 I HA 0.454 4.630 4.170 0.009 0.000 0.291 77 I C 0.409 176.455 176.117 -0.119 0.000 1.019 77 I CA -0.288 60.865 61.300 -0.245 0.000 1.302 77 I CB 1.348 39.106 38.000 -0.404 0.000 1.401 77 I HN 0.361 nan 8.210 nan 0.000 0.485 78 Q N 4.390 124.138 119.800 -0.088 0.000 2.365 78 Q HA 0.357 4.702 4.340 0.009 0.000 0.269 78 Q C -0.514 175.524 176.000 0.063 0.000 1.061 78 Q CA -0.474 55.359 55.803 0.050 0.000 0.816 78 Q CB 1.931 30.788 28.738 0.198 0.000 1.325 78 Q HN 0.677 nan 8.270 nan 0.000 0.446 79 T N 1.709 116.299 114.554 0.061 0.000 2.897 79 T HA 0.727 5.082 4.350 0.009 0.000 0.294 79 T C -0.038 174.723 174.700 0.101 0.000 1.004 79 T CA 0.247 62.362 62.100 0.025 0.000 1.106 79 T CB 0.251 69.130 68.868 0.019 0.000 0.949 79 T HN 0.705 nan 8.240 nan 0.000 0.520 80 G N 1.474 110.245 108.800 -0.049 0.000 2.644 80 G HA2 0.697 4.663 3.960 0.009 0.000 0.307 80 G HA3 0.697 4.663 3.960 0.009 0.000 0.307 80 G C 0.343 175.256 174.900 0.023 0.000 1.250 80 G CA -0.060 45.080 45.100 0.065 0.000 0.996 80 G HN 1.444 nan 8.290 nan 0.000 0.489 81 A N -0.803 122.063 122.820 0.076 0.000 5.391 81 A HA 0.295 4.620 4.320 0.009 0.000 0.315 81 A C 2.211 179.825 177.584 0.050 0.000 1.874 81 A CA 3.202 55.260 52.037 0.035 0.000 0.714 81 A CB -1.382 17.606 19.000 -0.021 0.000 1.335 81 A HN 2.954 nan 8.150 nan 0.000 0.382 82 G N -4.173 104.650 108.800 0.038 0.000 2.179 82 G HA2 0.139 4.104 3.960 0.009 0.000 0.220 82 G HA3 0.139 4.104 3.960 0.009 0.000 0.220 82 G C 0.320 175.314 174.900 0.157 0.000 0.990 82 G CA 0.672 45.824 45.100 0.087 0.000 0.646 82 G HN 1.999 nan 8.290 nan 0.000 0.517 83 V N 1.779 121.760 119.914 0.111 0.000 2.353 83 V HA 0.536 4.661 4.120 0.009 0.000 0.264 83 V C 0.385 176.530 176.094 0.084 0.000 1.049 83 V CA -0.544 61.843 62.300 0.146 0.000 0.896 83 V CB 1.473 33.266 31.823 -0.051 0.000 1.025 83 V HN 0.280 nan 8.190 nan 0.000 0.475 84 V N 4.708 124.755 119.914 0.222 0.000 2.334 84 V HA 0.361 4.487 4.120 0.009 0.000 0.281 84 V C 0.028 176.236 176.094 0.190 0.000 1.016 84 V CA -0.834 61.524 62.300 0.097 0.000 0.832 84 V CB 1.409 33.318 31.823 0.144 0.000 0.999 84 V HN 0.749 nan 8.190 nan 0.000 0.439 85 D N 3.056 123.512 120.400 0.092 0.000 2.362 85 D HA 0.107 4.752 4.640 0.009 0.000 0.242 85 D C 1.150 177.552 176.300 0.171 0.000 1.132 85 D CA -0.247 53.831 54.000 0.129 0.000 0.907 85 D CB 1.433 42.275 40.800 0.070 0.000 1.195 85 D HN 0.420 nan 8.370 nan 0.000 0.429 86 R N 0.848 121.444 120.500 0.159 0.000 2.152 86 R HA -0.164 4.182 4.340 0.009 0.000 0.232 86 R C 0.807 177.172 176.300 0.107 0.000 1.117 86 R CA 1.435 57.620 56.100 0.142 0.000 0.981 86 R CB 0.121 30.491 30.300 0.117 0.000 0.870 86 R HN 0.440 nan 8.270 nan 0.000 0.451 87 D N -1.439 119.021 120.400 0.099 0.000 2.340 87 D HA -0.142 4.503 4.640 0.009 0.000 0.220 87 D C -0.158 176.193 176.300 0.084 0.000 1.039 87 D CA -0.179 53.864 54.000 0.073 0.000 0.866 87 D CB -0.434 40.401 40.800 0.058 0.000 0.913 87 D HN 0.170 nan 8.370 nan 0.000 0.523 88 Y N 1.932 122.206 120.300 -0.043 0.000 2.436 88 Y HA 0.321 4.877 4.550 0.009 0.000 0.336 88 Y C 1.133 176.960 175.900 -0.120 0.000 1.049 88 Y CA 0.042 58.092 58.100 -0.083 0.000 1.294 88 Y CB 1.164 39.559 38.460 -0.108 0.000 1.179 88 Y HN -0.016 nan 8.280 nan 0.000 0.520 89 T N 1.312 115.461 114.554 -0.675 0.000 3.043 89 T HA 0.367 4.722 4.350 0.009 0.000 0.272 89 T C 0.790 175.094 174.700 -0.661 0.000 0.990 89 T CA 0.104 61.890 62.100 -0.523 0.000 0.897 89 T CB -0.344 68.371 68.868 -0.254 0.000 1.111 89 T HN 0.745 nan 8.240 nan 0.000 0.529 90 G N 0.884 108.957 108.800 -1.211 0.000 2.651 90 G HA2 0.368 4.333 3.960 0.009 0.000 0.260 90 G HA3 0.368 4.333 3.960 0.009 0.000 0.260 90 G C -0.480 174.123 174.900 -0.495 0.000 1.216 90 G CA -0.683 43.955 45.100 -0.771 0.000 0.913 90 G HN 0.528 nan 8.290 nan 0.000 0.535 91 E N -0.637 119.474 120.200 -0.148 0.000 2.417 91 E HA 0.106 4.461 4.350 0.009 0.000 0.261 91 E C -0.199 176.466 176.600 0.108 0.000 1.000 91 E CA -0.415 55.968 56.400 -0.028 0.000 0.919 91 E CB 0.569 30.272 29.700 0.005 0.000 0.955 91 E HN 0.056 nan 8.360 nan 0.000 0.455 92 V N 6.855 126.816 119.914 0.078 0.000 2.381 92 V HA 0.051 4.176 4.120 0.009 0.000 0.257 92 V C 0.406 176.554 176.094 0.091 0.000 1.057 92 V CA 0.238 62.602 62.300 0.106 0.000 1.013 92 V CB 0.032 31.874 31.823 0.031 0.000 1.069 92 V HN 0.570 nan 8.190 nan 0.000 0.484 93 K N 3.423 123.864 120.400 0.068 0.000 2.118 93 K HA 0.599 4.925 4.320 0.009 0.000 0.267 93 K C -0.745 175.869 176.600 0.024 0.000 0.991 93 K CA -0.716 55.596 56.287 0.041 0.000 0.916 93 K CB 2.216 34.730 32.500 0.023 0.000 1.041 93 K HN 0.377 nan 8.250 nan 0.000 0.455 94 V N 3.253 123.177 119.914 0.017 0.000 2.350 94 V HA 0.105 4.230 4.120 0.009 0.000 0.276 94 V C -0.059 176.000 176.094 -0.058 0.000 1.028 94 V CA -0.898 61.401 62.300 -0.002 0.000 0.860 94 V CB 1.354 33.189 31.823 0.020 0.000 0.990 94 V HN 0.450 nan 8.190 nan 0.000 0.453 95 V N 7.374 127.223 119.914 -0.109 0.000 2.439 95 V HA 0.281 4.407 4.120 0.009 0.000 0.271 95 V C 0.097 176.002 176.094 -0.316 0.000 1.040 95 V CA 0.015 62.173 62.300 -0.237 0.000 1.002 95 V CB 0.775 32.421 31.823 -0.294 0.000 1.000 95 V HN 0.590 nan 8.190 nan 0.000 0.477 96 L N 5.866 126.892 121.223 -0.327 0.000 2.333 96 L HA 0.580 4.926 4.340 0.009 0.000 0.280 96 L C -0.745 175.887 176.870 -0.396 0.000 1.004 96 L CA -0.330 54.342 54.840 -0.280 0.000 0.820 96 L CB 1.817 43.823 42.059 -0.088 0.000 1.247 96 L HN 0.466 nan 8.230 nan 0.000 0.416 97 F N 2.058 121.928 119.950 -0.134 0.000 2.410 97 F HA 0.278 4.808 4.527 0.006 0.000 0.349 97 F C 0.699 176.248 175.800 -0.418 0.000 1.117 97 F CA -0.502 57.346 58.000 -0.252 0.000 1.104 97 F CB 1.017 39.830 39.000 -0.311 0.000 1.122 97 F HN 0.435 nan 8.300 nan 0.000 0.483 98 N N 2.934 121.576 118.700 -0.096 0.000 2.457 98 N HA 0.098 4.843 4.740 0.009 0.000 0.250 98 N C 0.113 175.567 175.510 -0.093 0.000 0.982 98 N CA -0.258 52.718 53.050 -0.124 0.000 0.941 98 N CB 0.267 38.761 38.487 0.011 0.000 1.120 98 N HN 0.524 nan 8.380 nan 0.000 0.505 99 H N 0.221 119.318 119.070 0.045 0.000 2.524 99 H HA 0.131 4.691 4.556 0.006 0.000 0.280 99 H C 0.624 175.956 175.328 0.007 0.000 1.018 99 H CA -0.096 55.963 56.048 0.018 0.000 1.165 99 H CB -0.028 29.733 29.762 -0.001 0.000 1.411 99 H HN 0.527 nan 8.280 nan 0.000 0.569 100 S N -0.089 115.662 115.700 0.086 0.000 2.738 100 S HA 0.181 4.656 4.470 0.009 0.000 0.284 100 S C 1.037 175.672 174.600 0.058 0.000 1.146 100 S CA -0.757 57.478 58.200 0.059 0.000 0.997 100 S CB 1.938 65.155 63.200 0.028 0.000 1.081 100 S HN 0.039 nan 8.310 nan 0.000 0.553 101 Q N -0.207 119.621 119.800 0.047 0.000 2.360 101 Q HA 0.250 4.595 4.340 0.009 0.000 0.202 101 Q C -0.226 175.803 176.000 0.047 0.000 0.915 101 Q CA 0.304 56.134 55.803 0.044 0.000 0.943 101 Q CB 0.090 28.849 28.738 0.034 0.000 1.064 101 Q HN 0.546 nan 8.270 nan 0.000 0.511 102 R N 1.253 121.786 120.500 0.055 0.000 2.393 102 R HA 0.236 4.582 4.340 0.009 0.000 0.310 102 R C -0.709 175.646 176.300 0.093 0.000 0.968 102 R CA -0.740 55.401 56.100 0.067 0.000 0.867 102 R CB 1.016 31.359 30.300 0.071 0.000 1.124 102 R HN -0.040 nan 8.270 nan 0.000 0.450 103 D N 2.203 122.654 120.400 0.086 0.000 2.525 103 D HA -0.101 4.544 4.640 0.009 0.000 0.235 103 D C -0.736 175.665 176.300 0.168 0.000 1.137 103 D CA 0.742 54.804 54.000 0.103 0.000 0.868 103 D CB 0.385 41.221 40.800 0.061 0.000 1.180 103 D HN 0.315 nan 8.370 nan 0.000 0.465 104 F N 1.379 121.330 119.950 0.002 0.000 2.388 104 F HA 0.484 5.015 4.527 0.007 0.000 0.358 104 F C -0.315 175.484 175.800 -0.002 0.000 1.122 104 F CA -0.928 57.071 58.000 -0.001 0.000 1.056 104 F CB 0.804 39.800 39.000 -0.007 0.000 1.155 104 F HN 0.306 nan 8.300 nan 0.000 0.461 105 A N 7.940 130.458 122.820 -0.503 0.000 2.289 105 A HA 0.650 4.976 4.320 0.009 0.000 0.298 105 A C -0.779 176.391 177.584 -0.691 0.000 1.208 105 A CA -0.487 51.275 52.037 -0.458 0.000 0.845 105 A CB 0.222 19.088 19.000 -0.223 0.000 1.125 105 A HN 0.811 nan 8.150 nan 0.000 0.517 106 I N 3.326 123.614 120.570 -0.469 0.000 2.406 106 I HA 0.322 4.497 4.170 0.009 0.000 0.290 106 I C -0.307 175.710 176.117 -0.168 0.000 0.999 106 I CA -0.689 60.404 61.300 -0.345 0.000 1.124 106 I CB 1.916 39.771 38.000 -0.243 0.000 1.289 106 I HN 0.506 nan 8.210 nan 0.000 0.441 107 K N 5.389 125.720 120.400 -0.115 0.000 2.156 107 K HA 0.365 4.690 4.320 0.009 0.000 0.250 107 K C -0.398 176.192 176.600 -0.017 0.000 0.955 107 K CA -0.985 55.267 56.287 -0.057 0.000 0.855 107 K CB 1.682 34.154 32.500 -0.047 0.000 1.101 107 K HN 0.455 nan 8.250 nan 0.000 0.434 108 K N 0.459 120.856 120.400 -0.005 0.000 2.484 108 K HA 0.006 4.332 4.320 0.009 0.000 0.280 108 K C 0.592 177.211 176.600 0.032 0.000 1.013 108 K CA 1.476 57.773 56.287 0.017 0.000 1.029 108 K CB -0.158 32.346 32.500 0.007 0.000 0.902 108 K HN 0.796 nan 8.250 nan 0.000 0.481 109 G N 3.305 112.148 108.800 0.071 0.000 2.232 109 G HA2 -0.192 3.773 3.960 0.009 0.000 0.226 109 G HA3 -0.192 3.773 3.960 0.009 0.000 0.226 109 G C -0.498 174.524 174.900 0.203 0.000 0.996 109 G CA 0.074 45.230 45.100 0.095 0.000 0.626 109 G HN 0.724 nan 8.290 nan 0.000 0.509 110 D N 0.762 121.248 120.400 0.142 0.000 2.382 110 D HA 0.381 5.027 4.640 0.009 0.000 0.245 110 D C 0.865 177.252 176.300 0.144 0.000 1.120 110 D CA -0.065 54.014 54.000 0.132 0.000 0.890 110 D CB 0.647 41.477 40.800 0.051 0.000 1.201 110 D HN 0.317 nan 8.370 nan 0.000 0.433 111 R N 1.229 121.762 120.500 0.054 0.000 2.316 111 R HA 0.168 4.513 4.340 0.009 0.000 0.314 111 R C 0.839 177.106 176.300 -0.056 0.000 1.069 111 R CA -0.128 55.860 56.100 -0.186 0.000 0.959 111 R CB 0.436 30.609 30.300 -0.212 0.000 0.987 111 R HN 0.356 nan 8.270 nan 0.000 0.446 112 V N 0.188 120.065 119.914 -0.062 0.000 3.502 112 V HA 0.591 4.717 4.120 0.009 0.000 0.288 112 V C 0.144 176.236 176.094 -0.003 0.000 1.461 112 V CA 0.522 62.840 62.300 0.030 0.000 1.029 112 V CB 0.302 32.169 31.823 0.074 0.000 0.843 112 V HN 0.707 nan 8.190 nan 0.000 0.438 113 A N 0.784 123.572 122.820 -0.053 0.000 2.515 113 A HA 0.733 5.059 4.320 0.009 0.000 0.292 113 A C -1.570 175.976 177.584 -0.064 0.000 1.065 113 A CA -0.287 51.726 52.037 -0.039 0.000 0.641 113 A CB 1.054 20.050 19.000 -0.007 0.000 1.306 113 A HN 0.700 nan 8.150 nan 0.000 0.441 114 Q N -0.112 119.666 119.800 -0.036 0.000 2.389 114 Q HA 0.763 5.108 4.340 0.009 0.000 0.277 114 Q C -1.614 174.381 176.000 -0.007 0.000 1.082 114 Q CA -0.899 54.884 55.803 -0.034 0.000 0.810 114 Q CB 2.096 30.807 28.738 -0.044 0.000 1.374 114 Q HN 1.147 nan 8.270 nan 0.000 0.422 115 L N 2.772 123.999 121.223 0.007 0.000 2.282 115 L HA 0.589 4.934 4.340 0.009 0.000 0.288 115 L C -1.532 175.352 176.870 0.023 0.000 1.033 115 L CA -0.462 54.361 54.840 -0.029 0.000 0.807 115 L CB 1.097 43.048 42.059 -0.180 0.000 1.209 115 L HN 0.761 nan 8.230 nan 0.000 0.423 116 I N 5.628 126.174 120.570 -0.039 0.000 2.493 116 I HA 0.315 4.491 4.170 0.009 0.000 0.298 116 I C -0.571 175.468 176.117 -0.128 0.000 0.998 116 I CA -0.697 60.577 61.300 -0.042 0.000 1.137 116 I CB 1.826 39.785 38.000 -0.070 0.000 1.310 116 I HN 0.481 nan 8.210 nan 0.000 0.445 117 L N 5.925 127.105 121.223 -0.073 0.000 2.352 117 L HA 0.318 4.664 4.340 0.009 0.000 0.272 117 L C -0.094 176.695 176.870 -0.135 0.000 1.109 117 L CA -0.463 54.305 54.840 -0.119 0.000 0.952 117 L CB -0.198 41.834 42.059 -0.045 0.000 1.314 117 L HN 0.489 nan 8.230 nan 0.000 0.427 118 E N 3.438 123.465 120.200 -0.288 0.000 2.259 118 E HA 0.189 4.545 4.350 0.009 0.000 0.281 118 E C -0.327 176.234 176.600 -0.065 0.000 1.037 118 E CA -0.294 55.979 56.400 -0.212 0.000 0.854 118 E CB 1.476 30.944 29.700 -0.387 0.000 1.051 118 E HN 0.369 nan 8.360 nan 0.000 0.409 119 K N 3.181 123.587 120.400 0.010 0.000 2.350 119 K HA 0.346 4.672 4.320 0.009 0.000 0.279 119 K C 0.460 177.123 176.600 0.104 0.000 1.027 119 K CA 0.048 56.367 56.287 0.055 0.000 0.969 119 K CB 0.454 32.976 32.500 0.037 0.000 0.954 119 K HN 0.477 nan 8.250 nan 0.000 0.474 120 I N -2.227 118.413 120.570 0.116 0.000 3.102 120 I HA 0.354 4.529 4.170 0.009 0.000 0.310 120 I C -0.869 175.294 176.117 0.078 0.000 1.246 120 I CA -1.435 59.939 61.300 0.123 0.000 0.979 120 I CB 1.798 39.911 38.000 0.189 0.000 1.267 120 I HN 0.073 nan 8.210 nan 0.000 0.451 121 V N 3.125 123.072 119.914 0.056 0.000 2.368 121 V HA 0.172 4.297 4.120 0.009 0.000 0.266 121 V C 0.057 176.171 176.094 0.033 0.000 1.045 121 V CA 0.009 62.333 62.300 0.039 0.000 0.899 121 V CB 0.574 32.413 31.823 0.027 0.000 1.006 121 V HN 0.947 nan 8.190 nan 0.000 0.470 122 D N 2.415 122.838 120.400 0.037 0.000 2.369 122 D HA -0.020 4.626 4.640 0.009 0.000 0.211 122 D C 0.552 176.864 176.300 0.020 0.000 1.077 122 D CA 0.072 54.090 54.000 0.030 0.000 0.842 122 D CB 0.306 41.133 40.800 0.046 0.000 0.947 122 D HN 0.618 nan 8.370 nan 0.000 0.509 123 D N -0.015 120.396 120.400 0.019 0.000 2.720 123 D HA 0.289 4.935 4.640 0.009 0.000 0.285 123 D C 0.094 176.401 176.300 0.012 0.000 1.359 123 D CA -0.672 53.337 54.000 0.015 0.000 0.818 123 D CB -0.243 40.568 40.800 0.017 0.000 1.108 123 D HN 0.168 nan 8.370 nan 0.000 0.474 124 A N 0.376 123.201 122.820 0.010 0.000 2.407 124 A HA 0.338 4.663 4.320 0.009 0.000 0.248 124 A C 0.174 177.761 177.584 0.005 0.000 1.082 124 A CA -0.356 51.685 52.037 0.007 0.000 0.785 124 A CB 0.660 19.664 19.000 0.006 0.000 1.020 124 A HN 0.260 nan 8.150 nan 0.000 0.489 125 Q N 1.532 121.335 119.800 0.005 0.000 2.290 125 Q HA 0.480 4.825 4.340 0.009 0.000 0.259 125 Q C -0.990 175.011 176.000 0.002 0.000 0.941 125 Q CA -0.442 55.363 55.803 0.003 0.000 0.912 125 Q CB 0.735 29.475 28.738 0.004 0.000 1.244 125 Q HN 0.706 nan 8.270 nan 0.000 0.441 126 I N 4.067 124.637 120.570 0.000 0.000 2.533 126 I HA 0.065 4.240 4.170 0.009 0.000 0.284 126 I C -0.342 175.775 176.117 0.000 0.000 1.109 126 I CA -0.172 61.127 61.300 -0.000 0.000 1.412 126 I CB 0.666 38.665 38.000 -0.002 0.000 1.396 126 I HN 0.323 nan 8.210 nan 0.000 0.543 127 V N 7.346 127.260 119.914 0.000 0.000 2.715 127 V HA 0.411 4.536 4.120 0.009 0.000 0.310 127 V C -0.045 176.049 176.094 -0.000 0.000 1.054 127 V CA -0.742 61.558 62.300 0.000 0.000 0.928 127 V CB 2.169 33.993 31.823 0.001 0.000 1.007 127 V HN 0.372 nan 8.190 nan 0.000 0.437 128 V N 4.584 124.498 119.914 -0.000 0.000 2.417 128 V HA 0.663 4.789 4.120 0.009 0.000 0.291 128 V C -0.173 175.920 176.094 -0.000 0.000 1.024 128 V CA -0.500 61.799 62.300 -0.001 0.000 0.861 128 V CB 1.566 33.388 31.823 -0.001 0.000 0.985 128 V HN 0.754 nan 8.190 nan 0.000 0.436 129 V N 0.757 120.670 119.914 -0.001 0.000 3.001 129 V HA 0.607 4.733 4.120 0.009 0.000 0.314 129 V C 0.381 176.474 176.094 -0.001 0.000 1.099 129 V CA -0.616 61.684 62.300 -0.000 0.000 0.989 129 V CB 2.111 33.934 31.823 -0.000 0.000 1.040 129 V HN 0.613 nan 8.190 nan 0.000 0.434 130 D N 0.777 121.177 120.400 -0.001 0.000 2.317 130 D HA 0.139 4.784 4.640 0.009 0.000 0.211 130 D C 0.561 176.860 176.300 -0.001 0.000 0.966 130 D CA 1.525 55.525 54.000 -0.001 0.000 0.876 130 D CB 0.380 41.179 40.800 -0.000 0.000 0.927 130 D HN 0.757 nan 8.370 nan 0.000 0.519 131 S N -0.668 115.032 115.700 -0.001 0.000 2.616 131 S HA 0.326 4.801 4.470 0.009 0.000 0.276 131 S C -0.841 173.758 174.600 -0.000 0.000 1.159 131 S CA -0.836 57.364 58.200 -0.000 0.000 1.000 131 S CB -0.004 63.196 63.200 -0.000 0.000 1.117 131 S HN 0.049 nan 8.310 nan 0.000 0.464 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.345 4.340 0.009 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502