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 1x1o_1_B DATA FIRST_RESID 11 DATA SEQUENCE QGGLEEALRA WLREDLGQGD LTSLLVVPED LEGEAVILAK EGGVLAGLWV DATA SEQUENCE AERVFALADP RTAFTPLVAE GARVAEGTEV ARVRGPLRGI LAGERLALNL DATA SEQUENCE LQRLSGIATL TRAYVEALAG TKAQILDTRK TTPGLRALEK YAVRVGGGRN DATA SEQUENCE HRYGLFDGIL LKENHVRAAG GVGEAVRRAK ARAPHYLKVE VEVRSLEELE DATA SEQUENCE EALEAGADLI LLDNFPLEAL REAVRRVGGR VPLEASGNMT LERAKAAAEA DATA SEQUENCE GVDYVSVGAL THSAKALDLS LLVVRP 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.002 176.000 0.003 0.000 1.003 11 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 11 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 12 G N -0.934 107.866 108.800 -0.000 0.000 4.657 12 G HA2 0.406 4.366 3.960 0.000 0.000 0.224 12 G HA3 0.406 4.366 3.960 0.000 0.000 0.224 12 G C 0.442 175.331 174.900 -0.018 0.000 1.018 12 G CA 0.568 45.660 45.100 -0.013 0.000 1.236 12 G HN 1.357 nan 8.290 nan 0.000 0.677 13 G N -0.313 108.467 108.800 -0.032 0.000 2.132 13 G HA2 -0.154 3.806 3.960 0.000 0.000 0.228 13 G HA3 -0.154 3.806 3.960 0.000 0.000 0.228 13 G C 1.146 175.989 174.900 -0.094 0.000 1.000 13 G CA 0.487 45.551 45.100 -0.061 0.000 0.693 13 G HN 1.332 nan 8.290 nan 0.000 0.515 14 L N 0.778 121.966 121.223 -0.059 0.000 2.042 14 L HA 0.094 4.434 4.340 0.000 0.000 0.210 14 L C 2.569 179.339 176.870 -0.165 0.000 1.076 14 L CA 3.177 57.960 54.840 -0.095 0.000 0.749 14 L CB -0.385 41.687 42.059 0.022 0.000 0.893 14 L HN 0.413 nan 8.230 nan 0.000 0.432 15 E N 0.146 120.285 120.200 -0.101 0.000 2.049 15 E HA -0.320 4.030 4.350 0.000 0.000 0.198 15 E C 2.191 178.692 176.600 -0.166 0.000 1.007 15 E CA 2.066 58.403 56.400 -0.105 0.000 0.809 15 E CB -0.377 29.286 29.700 -0.061 0.000 0.749 15 E HN 0.665 nan 8.360 nan 0.000 0.450 16 E N -0.753 119.344 120.200 -0.171 0.000 2.110 16 E HA -0.194 4.156 4.350 0.000 0.000 0.193 16 E C 1.922 178.325 176.600 -0.329 0.000 0.988 16 E CA 1.031 57.314 56.400 -0.194 0.000 0.804 16 E CB -0.260 29.352 29.700 -0.148 0.000 0.745 16 E HN 0.346 nan 8.360 nan 0.000 0.458 17 A N 1.099 123.634 122.820 -0.474 0.000 1.898 17 A HA -0.135 4.185 4.320 0.000 0.000 0.216 17 A C 2.202 179.045 177.584 -1.235 0.000 1.181 17 A CA 1.091 52.556 52.037 -0.954 0.000 0.620 17 A CB -0.636 17.716 19.000 -1.079 0.000 0.819 17 A HN 0.301 nan 8.150 nan 0.000 0.442 18 L N -0.998 119.788 121.223 -0.729 0.000 2.046 18 L HA -0.207 4.133 4.340 0.000 0.000 0.208 18 L C 2.843 179.583 176.870 -0.217 0.000 1.077 18 L CA 1.568 56.189 54.840 -0.366 0.000 0.747 18 L CB -0.538 41.409 42.059 -0.188 0.000 0.896 18 L HN 0.369 nan 8.230 nan 0.000 0.432 19 R N 0.102 120.471 120.500 -0.218 0.000 2.096 19 R HA -0.102 4.238 4.340 0.000 0.000 0.235 19 R C 2.446 178.679 176.300 -0.112 0.000 1.127 19 R CA 1.251 57.274 56.100 -0.127 0.000 0.968 19 R CB -0.506 29.727 30.300 -0.111 0.000 0.861 19 R HN 0.339 nan 8.270 nan 0.000 0.440 20 A N 0.638 123.337 122.820 -0.201 0.000 1.930 20 A HA -0.130 4.190 4.320 0.000 0.000 0.217 20 A C 1.486 179.097 177.584 0.045 0.000 1.175 20 A CA 0.838 52.803 52.037 -0.119 0.000 0.627 20 A CB -0.549 18.333 19.000 -0.196 0.000 0.815 20 A HN 0.370 nan 8.150 nan 0.000 0.443 21 W N -0.836 120.439 121.300 -0.041 0.000 2.436 21 W HA 0.039 4.700 4.660 0.000 0.000 0.284 21 W C 1.838 178.324 176.519 -0.055 0.000 1.225 21 W CA 0.518 57.834 57.345 -0.049 0.000 1.271 21 W CB -1.141 28.282 29.460 -0.061 0.000 1.114 21 W HN 0.371 nan 8.180 nan 0.000 0.559 22 L N 1.116 122.422 121.223 0.138 0.000 2.056 22 L HA -0.074 4.266 4.340 0.000 0.000 0.207 22 L C 2.440 179.336 176.870 0.043 0.000 1.078 22 L CA 1.814 56.687 54.840 0.055 0.000 0.749 22 L CB -0.712 41.351 42.059 0.006 0.000 0.901 22 L HN -0.172 nan 8.230 nan 0.000 0.433 23 R N -0.549 119.975 120.500 0.038 0.000 2.120 23 R HA -0.181 4.160 4.340 0.000 0.000 0.234 23 R C 2.156 178.481 176.300 0.041 0.000 1.123 23 R CA 1.293 57.410 56.100 0.028 0.000 0.975 23 R CB -0.375 29.934 30.300 0.015 0.000 0.866 23 R HN 0.536 nan 8.270 nan 0.000 0.446 24 E N 0.872 121.115 120.200 0.070 0.000 2.097 24 E HA -0.262 4.089 4.350 0.000 0.000 0.196 24 E C 1.219 177.841 176.600 0.036 0.000 1.000 24 E CA 1.871 58.310 56.400 0.065 0.000 0.804 24 E CB 0.028 29.788 29.700 0.101 0.000 0.740 24 E HN 0.170 nan 8.360 nan 0.000 0.454 25 D N -0.620 119.800 120.400 0.033 0.000 2.216 25 D HA 0.011 4.652 4.640 0.000 0.000 0.208 25 D C 2.029 178.337 176.300 0.013 0.000 0.960 25 D CA 0.510 54.519 54.000 0.015 0.000 0.861 25 D CB 0.113 40.917 40.800 0.007 0.000 0.985 25 D HN 0.201 nan 8.370 nan 0.000 0.493 26 L N -0.421 120.812 121.223 0.016 0.000 2.209 26 L HA 0.220 4.560 4.340 0.000 0.000 0.207 26 L C 1.797 178.675 176.870 0.013 0.000 1.094 26 L CA 0.427 55.276 54.840 0.014 0.000 0.790 26 L CB -0.779 41.288 42.059 0.013 0.000 0.932 26 L HN 0.193 nan 8.230 nan 0.000 0.447 27 G N 1.165 109.973 108.800 0.014 0.000 2.594 27 G HA2 -0.460 3.500 3.960 0.000 0.000 0.297 27 G HA3 -0.460 3.500 3.960 0.000 0.000 0.297 27 G C 0.739 175.644 174.900 0.010 0.000 1.273 27 G CA 0.820 45.927 45.100 0.011 0.000 0.974 27 G HN 0.532 nan 8.290 nan 0.000 0.552 28 Q N 0.378 120.184 119.800 0.009 0.000 2.364 28 Q HA 0.357 4.697 4.340 0.000 0.000 0.209 28 Q C 1.180 177.186 176.000 0.009 0.000 0.977 28 Q CA 1.775 57.583 55.803 0.008 0.000 0.885 28 Q CB -0.105 28.637 28.738 0.007 0.000 0.941 28 Q HN 2.380 nan 8.270 nan 0.000 0.464 29 G N 0.481 109.287 108.800 0.011 0.000 2.350 29 G HA2 -0.004 3.956 3.960 0.000 0.000 0.305 29 G HA3 -0.004 3.956 3.960 0.000 0.000 0.305 29 G C -2.123 172.785 174.900 0.014 0.000 1.479 29 G CA -0.459 44.649 45.100 0.013 0.000 0.949 29 G HN 0.089 nan 8.290 nan 0.000 0.651 30 D N 1.050 121.460 120.400 0.017 0.000 2.470 30 D HA 0.240 4.881 4.640 0.000 0.000 0.226 30 D C 1.952 178.262 176.300 0.017 0.000 1.196 30 D CA -0.427 53.584 54.000 0.018 0.000 0.979 30 D CB 0.099 40.914 40.800 0.024 0.000 1.059 30 D HN 0.346 nan 8.370 nan 0.000 0.515 31 L N 1.862 123.093 121.223 0.014 0.000 2.079 31 L HA -0.186 4.154 4.340 0.000 0.000 0.210 31 L C 2.160 179.037 176.870 0.013 0.000 1.081 31 L CA 1.049 55.897 54.840 0.012 0.000 0.752 31 L CB -0.657 41.408 42.059 0.010 0.000 0.896 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 T N -0.849 113.713 114.554 0.013 0.000 2.674 32 T HA -0.148 4.202 4.350 0.000 0.000 0.265 32 T C 2.180 176.889 174.700 0.016 0.000 1.039 32 T CA 1.721 63.829 62.100 0.014 0.000 1.150 32 T CB -0.139 68.738 68.868 0.014 0.000 0.864 32 T HN 0.267 nan 8.240 nan 0.000 0.427 33 S N 1.476 117.187 115.700 0.019 0.000 2.382 33 S HA 0.049 4.519 4.470 0.000 0.000 0.228 33 S C 2.049 176.660 174.600 0.019 0.000 1.027 33 S CA 0.766 58.979 58.200 0.022 0.000 0.991 33 S CB -0.516 62.701 63.200 0.029 0.000 0.823 33 S HN 0.353 nan 8.310 nan 0.000 0.469 34 L N 0.944 122.178 121.223 0.018 0.000 2.187 34 L HA -0.108 4.232 4.340 0.000 0.000 0.213 34 L C 2.129 179.006 176.870 0.013 0.000 1.100 34 L CA 0.909 55.758 54.840 0.015 0.000 0.765 34 L CB -0.555 41.513 42.059 0.014 0.000 0.904 34 L HN 0.311 nan 8.230 nan 0.000 0.437 35 L N -0.636 120.594 121.223 0.012 0.000 2.072 35 L HA -0.106 4.234 4.340 0.000 0.000 0.205 35 L C 2.062 178.938 176.870 0.010 0.000 1.079 35 L CA 1.037 55.883 54.840 0.010 0.000 0.752 35 L CB -0.120 41.945 42.059 0.010 0.000 0.906 35 L HN 0.269 nan 8.230 nan 0.000 0.436 36 V N -4.758 115.163 119.914 0.011 0.000 3.477 36 V HA 0.268 4.388 4.120 0.000 0.000 0.297 36 V C 0.425 176.526 176.094 0.012 0.000 1.433 36 V CA -0.376 61.930 62.300 0.011 0.000 1.052 36 V CB 0.726 32.556 31.823 0.010 0.000 0.895 36 V HN -0.004 nan 8.190 nan 0.000 0.438 37 V N 3.059 122.981 119.914 0.014 0.000 2.378 37 V HA 0.643 4.763 4.120 0.000 0.000 0.288 37 V C -2.531 173.571 176.094 0.014 0.000 1.016 37 V CA -2.303 60.005 62.300 0.014 0.000 0.840 37 V CB 1.777 33.611 31.823 0.018 0.000 0.994 37 V HN 0.311 nan 8.190 nan 0.000 0.431 38 P HA 0.040 nan 4.420 nan 0.000 0.266 38 P C 0.759 178.067 177.300 0.012 0.000 1.193 38 P CA 0.381 63.487 63.100 0.011 0.000 0.770 38 P CB 0.580 32.286 31.700 0.009 0.000 0.836 39 E N 2.003 122.210 120.200 0.012 0.000 2.118 39 E HA -0.250 4.100 4.350 0.000 0.000 0.195 39 E C 0.589 177.198 176.600 0.014 0.000 0.992 39 E CA 1.575 57.983 56.400 0.014 0.000 0.804 39 E CB -0.032 29.675 29.700 0.012 0.000 0.741 39 E HN 0.502 nan 8.360 nan 0.000 0.458 40 D N 0.090 120.497 120.400 0.011 0.000 2.368 40 D HA -0.006 4.634 4.640 0.000 0.000 0.218 40 D C 0.244 176.549 176.300 0.009 0.000 1.112 40 D CA -0.336 53.670 54.000 0.010 0.000 0.834 40 D CB -0.220 40.586 40.800 0.009 0.000 0.953 40 D HN 0.091 nan 8.370 nan 0.000 0.505 41 L N 1.581 122.810 121.223 0.010 0.000 2.369 41 L HA 0.209 4.549 4.340 0.000 0.000 0.279 41 L C 0.193 177.068 176.870 0.007 0.000 1.108 41 L CA -0.030 54.815 54.840 0.007 0.000 0.852 41 L CB 0.456 42.520 42.059 0.008 0.000 1.169 41 L HN -0.004 nan 8.230 nan 0.000 0.452 42 E N 3.701 123.903 120.200 0.004 0.000 2.277 42 E HA 0.639 4.989 4.350 0.000 0.000 0.274 42 E C -0.593 176.005 176.600 -0.004 0.000 1.022 42 E CA -0.157 56.243 56.400 0.000 0.000 0.853 42 E CB 1.402 31.101 29.700 -0.001 0.000 1.086 42 E HN 0.826 nan 8.360 nan 0.000 0.397 43 G N 1.999 110.793 108.800 -0.010 0.000 2.721 43 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 43 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 43 G C -1.475 173.405 174.900 -0.033 0.000 1.383 43 G CA -0.534 44.556 45.100 -0.017 0.000 0.788 43 G HN 0.509 nan 8.290 nan 0.000 0.500 44 E N -1.190 118.987 120.200 -0.039 0.000 2.331 44 E HA 0.639 4.989 4.350 0.000 0.000 0.275 44 E C -0.937 175.626 176.600 -0.061 0.000 0.895 44 E CA -0.876 55.488 56.400 -0.061 0.000 0.753 44 E CB 2.253 31.919 29.700 -0.057 0.000 1.216 44 E HN 0.885 nan 8.360 nan 0.000 0.434 45 A N 2.424 125.190 122.820 -0.089 0.000 2.469 45 A HA 0.728 5.048 4.320 0.000 0.000 0.299 45 A C -1.402 176.128 177.584 -0.090 0.000 1.098 45 A CA -0.600 51.394 52.037 -0.072 0.000 0.737 45 A CB 1.821 20.784 19.000 -0.061 0.000 1.312 45 A HN 0.313 nan 8.150 nan 0.000 0.414 46 V N 1.935 121.815 119.914 -0.056 0.000 2.495 46 V HA 0.407 4.528 4.120 0.000 0.000 0.298 46 V C -0.403 175.678 176.094 -0.021 0.000 1.031 46 V CA -0.274 61.991 62.300 -0.058 0.000 0.871 46 V CB 1.577 33.374 31.823 -0.043 0.000 0.988 46 V HN 0.724 nan 8.190 nan 0.000 0.432 47 I N 5.651 126.210 120.570 -0.018 0.000 2.315 47 I HA 0.404 4.574 4.170 0.000 0.000 0.291 47 I C -0.583 175.548 176.117 0.023 0.000 1.006 47 I CA -0.151 61.173 61.300 0.039 0.000 1.265 47 I CB 1.079 39.137 38.000 0.096 0.000 1.387 47 I HN 0.365 nan 8.210 nan 0.000 0.475 48 L N 5.916 127.157 121.223 0.029 0.000 2.346 48 L HA 0.665 5.005 4.340 0.000 0.000 0.274 48 L C 0.202 177.089 176.870 0.028 0.000 1.007 48 L CA -0.710 54.142 54.840 0.021 0.000 0.818 48 L CB 1.874 43.941 42.059 0.013 0.000 1.284 48 L HN 0.598 nan 8.230 nan 0.000 0.424 49 A N 1.572 124.407 122.820 0.024 0.000 2.328 49 A HA 0.409 4.730 4.320 0.000 0.000 0.284 49 A C 0.374 177.970 177.584 0.019 0.000 1.160 49 A CA -0.284 51.768 52.037 0.025 0.000 0.818 49 A CB 0.575 19.590 19.000 0.025 0.000 1.087 49 A HN 0.698 nan 8.150 nan 0.000 0.504 50 K N 0.576 120.987 120.400 0.018 0.000 2.374 50 K HA 0.143 4.463 4.320 0.000 0.000 0.196 50 K C 0.165 176.772 176.600 0.011 0.000 1.023 50 K CA 0.738 57.032 56.287 0.013 0.000 1.103 50 K CB 0.206 32.714 32.500 0.012 0.000 0.848 50 K HN 0.917 nan 8.250 nan 0.000 0.528 51 E N -2.463 117.745 120.200 0.012 0.000 2.416 51 E HA 0.408 4.758 4.350 0.000 0.000 0.280 51 E C -0.545 176.063 176.600 0.013 0.000 1.055 51 E CA -1.187 55.219 56.400 0.011 0.000 0.825 51 E CB 0.348 30.054 29.700 0.009 0.000 1.312 51 E HN -0.032 nan 8.360 nan 0.000 0.452 52 G N -0.362 108.446 108.800 0.012 0.000 2.483 52 G HA2 0.571 4.531 3.960 0.000 0.000 0.248 52 G HA3 0.571 4.531 3.960 0.000 0.000 0.248 52 G C 0.161 175.070 174.900 0.016 0.000 1.248 52 G CA 0.246 45.354 45.100 0.014 0.000 0.838 52 G HN 0.850 nan 8.290 nan 0.000 0.566 53 G N -1.390 107.421 108.800 0.020 0.000 2.323 53 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 53 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 53 G C -1.710 173.206 174.900 0.027 0.000 1.278 53 G CA -0.255 44.858 45.100 0.023 0.000 0.860 53 G HN 1.061 nan 8.290 nan 0.000 0.504 54 V N 1.138 121.070 119.914 0.029 0.000 2.513 54 V HA 0.559 4.679 4.120 0.000 0.000 0.299 54 V C -0.153 175.965 176.094 0.040 0.000 1.035 54 V CA -0.952 61.368 62.300 0.033 0.000 0.889 54 V CB 1.598 33.438 31.823 0.028 0.000 0.988 54 V HN 0.604 nan 8.190 nan 0.000 0.440 55 L N 4.106 125.361 121.223 0.053 0.000 2.290 55 L HA 0.737 5.077 4.340 0.000 0.000 0.284 55 L C 0.300 177.220 176.870 0.083 0.000 1.078 55 L CA 0.352 55.236 54.840 0.073 0.000 0.815 55 L CB 0.973 43.087 42.059 0.092 0.000 1.162 55 L HN 0.875 nan 8.230 nan 0.000 0.435 56 A N 2.084 124.955 122.820 0.085 0.000 2.455 56 A HA 0.689 5.009 4.320 0.000 0.000 0.300 56 A C 0.373 178.036 177.584 0.132 0.000 1.040 56 A CA 0.196 52.302 52.037 0.115 0.000 0.697 56 A CB 1.748 20.772 19.000 0.040 0.000 1.265 56 A HN 1.027 nan 8.150 nan 0.000 0.407 57 G N 0.702 109.628 108.800 0.209 0.000 2.138 57 G HA2 -0.154 3.806 3.960 0.000 0.000 0.193 57 G HA3 -0.154 3.806 3.960 0.000 0.000 0.193 57 G C 0.728 175.540 174.900 -0.146 0.000 0.998 57 G CA 0.239 45.308 45.100 -0.053 0.000 0.668 57 G HN 0.844 nan 8.290 nan 0.000 0.516 58 L N -0.135 121.142 121.223 0.090 0.000 2.042 58 L HA -0.084 4.256 4.340 0.000 0.000 0.210 58 L C 3.076 179.935 176.870 -0.018 0.000 1.076 58 L CA 2.397 57.327 54.840 0.151 0.000 0.749 58 L CB -0.468 41.804 42.059 0.355 0.000 0.893 58 L HN 0.735 nan 8.230 nan 0.000 0.432 59 W N -0.987 120.318 121.300 0.009 0.000 2.425 59 W HA -0.032 4.628 4.660 0.000 0.000 0.277 59 W C 1.662 178.102 176.519 -0.131 0.000 1.231 59 W CA 0.601 57.908 57.345 -0.063 0.000 1.248 59 W CB -1.257 28.186 29.460 -0.028 0.000 1.117 59 W HN -0.042 nan 8.180 nan 0.000 0.568 60 V N 2.398 121.743 119.914 -0.948 0.000 2.379 60 V HA -0.208 3.912 4.120 0.000 0.000 0.245 60 V C 3.047 178.861 176.094 -0.467 0.000 1.044 60 V CA 2.514 64.293 62.300 -0.868 0.000 1.036 60 V CB -1.413 29.855 31.823 -0.925 0.000 0.664 60 V HN 0.213 nan 8.190 nan 0.000 0.453 61 A N -0.217 122.336 122.820 -0.445 0.000 1.902 61 A HA -0.277 4.043 4.320 0.000 0.000 0.217 61 A C 2.278 179.565 177.584 -0.495 0.000 1.181 61 A CA 2.008 53.794 52.037 -0.418 0.000 0.623 61 A CB -0.531 18.291 19.000 -0.296 0.000 0.818 61 A HN 0.621 nan 8.150 nan 0.000 0.443 62 E N -0.566 119.184 120.200 -0.750 0.000 2.058 62 E HA -0.252 4.098 4.350 0.000 0.000 0.194 62 E C 2.219 178.748 176.600 -0.118 0.000 0.997 62 E CA 1.115 57.197 56.400 -0.529 0.000 0.801 62 E CB -0.087 29.429 29.700 -0.307 0.000 0.746 62 E HN 0.358 nan 8.360 nan 0.000 0.450 63 R N 0.236 120.666 120.500 -0.116 0.000 2.096 63 R HA -0.098 4.242 4.340 0.000 0.000 0.235 63 R C 2.434 178.687 176.300 -0.078 0.000 1.127 63 R CA 0.912 56.983 56.100 -0.048 0.000 0.968 63 R CB -0.851 29.429 30.300 -0.033 0.000 0.861 63 R HN 0.207 nan 8.270 nan 0.000 0.440 64 V N 0.703 120.512 119.914 -0.175 0.000 2.287 64 V HA -0.244 3.876 4.120 0.000 0.000 0.248 64 V C 2.139 178.118 176.094 -0.192 0.000 1.053 64 V CA 1.780 63.944 62.300 -0.226 0.000 1.027 64 V CB -0.595 31.000 31.823 -0.380 0.000 0.646 64 V HN 0.076 nan 8.190 nan 0.000 0.447 65 F N 0.679 120.599 119.950 -0.051 0.000 2.216 65 F HA -0.074 4.453 4.527 0.000 0.000 0.300 65 F C 2.389 178.197 175.800 0.013 0.000 1.085 65 F CA 1.178 59.181 58.000 0.004 0.000 1.326 65 F CB -1.024 38.008 39.000 0.053 0.000 1.027 65 F HN 0.088 nan 8.300 nan 0.000 0.497 66 A N 0.109 123.030 122.820 0.168 0.000 1.898 66 A HA -0.110 4.210 4.320 0.000 0.000 0.216 66 A C 2.245 179.868 177.584 0.065 0.000 1.181 66 A CA 1.314 53.416 52.037 0.108 0.000 0.620 66 A CB -1.023 18.024 19.000 0.078 0.000 0.819 66 A HN 0.379 nan 8.150 nan 0.000 0.442 67 L N -0.870 120.371 121.223 0.030 0.000 2.093 67 L HA -0.161 4.179 4.340 0.000 0.000 0.208 67 L C 3.075 179.956 176.870 0.019 0.000 1.085 67 L CA 0.932 55.776 54.840 0.007 0.000 0.755 67 L CB -0.575 41.469 42.059 -0.025 0.000 0.904 67 L HN 0.439 nan 8.230 nan 0.000 0.435 68 A N -1.279 121.561 122.820 0.033 0.000 1.902 68 A HA -0.164 4.156 4.320 0.000 0.000 0.217 68 A C 0.809 178.432 177.584 0.065 0.000 1.181 68 A CA 1.511 53.577 52.037 0.049 0.000 0.623 68 A CB -0.064 18.983 19.000 0.078 0.000 0.818 68 A HN 0.408 nan 8.150 nan 0.000 0.443 69 D N -2.799 117.652 120.400 0.086 0.000 2.548 69 D HA 0.175 4.815 4.640 0.000 0.000 0.214 69 D C -2.578 173.768 176.300 0.077 0.000 1.345 69 D CA -1.046 52.998 54.000 0.072 0.000 0.945 69 D CB 1.470 42.315 40.800 0.076 0.000 1.499 69 D HN -0.059 nan 8.370 nan 0.000 0.579 70 P HA -0.089 nan 4.420 nan 0.000 0.226 70 P C 0.885 178.218 177.300 0.055 0.000 1.146 70 P CA 0.477 63.610 63.100 0.055 0.000 0.773 70 P CB 0.412 32.135 31.700 0.038 0.000 0.772 71 R N 0.042 120.573 120.500 0.051 0.000 2.275 71 R HA 0.046 4.386 4.340 0.000 0.000 0.199 71 R C 1.102 177.430 176.300 0.047 0.000 0.989 71 R CA 0.468 56.594 56.100 0.042 0.000 1.016 71 R CB -0.552 29.768 30.300 0.033 0.000 0.918 71 R HN 0.312 nan 8.270 nan 0.000 0.473 72 T N -1.121 113.473 114.554 0.066 0.000 2.898 72 T HA 0.490 4.841 4.350 0.000 0.000 0.301 72 T C 0.034 174.778 174.700 0.074 0.000 1.049 72 T CA -0.757 61.381 62.100 0.062 0.000 1.095 72 T CB 1.804 70.731 68.868 0.098 0.000 0.976 72 T HN 0.101 nan 8.240 nan 0.000 0.539 73 A N 2.264 125.114 122.820 0.050 0.000 2.343 73 A HA 0.662 4.982 4.320 0.000 0.000 0.308 73 A C -1.106 176.531 177.584 0.088 0.000 1.092 73 A CA -0.849 51.231 52.037 0.073 0.000 0.751 73 A CB 0.811 19.830 19.000 0.032 0.000 1.203 73 A HN 0.856 nan 8.150 nan 0.000 0.452 74 F N 2.447 122.391 119.950 -0.010 0.000 2.411 74 F HA 0.597 5.124 4.527 0.000 0.000 0.352 74 F C -0.030 175.777 175.800 0.011 0.000 1.123 74 F CA 0.128 58.120 58.000 -0.014 0.000 1.044 74 F CB 1.876 40.915 39.000 0.064 0.000 1.135 74 F HN 0.421 nan 8.300 nan 0.000 0.461 75 T N 7.897 122.207 114.554 -0.406 0.000 2.864 75 T HA 0.332 4.682 4.350 0.000 0.000 0.310 75 T C -2.771 171.710 174.700 -0.365 0.000 1.040 75 T CA -1.303 60.650 62.100 -0.245 0.000 0.977 75 T CB 1.232 70.007 68.868 -0.155 0.000 0.976 75 T HN 0.318 nan 8.240 nan 0.000 0.459 76 P HA 0.297 nan 4.420 nan 0.000 0.275 76 P C -0.101 177.164 177.300 -0.058 0.000 1.228 76 P CA -0.450 62.594 63.100 -0.093 0.000 0.786 76 P CB 1.385 33.159 31.700 0.123 0.000 0.927 77 L N 1.880 123.072 121.223 -0.051 0.000 2.808 77 L HA 0.215 4.555 4.340 0.000 0.000 0.246 77 L C 0.660 177.531 176.870 0.003 0.000 1.153 77 L CA -0.193 54.629 54.840 -0.030 0.000 0.956 77 L CB 0.535 42.565 42.059 -0.047 0.000 1.270 77 L HN 0.248 nan 8.230 nan 0.000 0.528 78 V N -4.240 115.691 119.914 0.028 0.000 3.147 78 V HA 0.865 4.985 4.120 0.000 0.000 0.306 78 V C -0.331 175.806 176.094 0.072 0.000 1.209 78 V CA -0.954 61.373 62.300 0.045 0.000 1.023 78 V CB 1.599 33.451 31.823 0.048 0.000 1.059 78 V HN -0.042 nan 8.190 nan 0.000 0.435 79 A N 1.003 123.865 122.820 0.071 0.000 2.322 79 A HA 0.697 5.018 4.320 0.000 0.000 0.269 79 A C 0.142 177.792 177.584 0.110 0.000 1.094 79 A CA -0.207 51.883 52.037 0.088 0.000 0.807 79 A CB 0.638 19.679 19.000 0.069 0.000 1.047 79 A HN 1.261 nan 8.150 nan 0.000 0.487 80 E N 0.493 120.779 120.200 0.143 0.000 2.417 80 E HA 0.382 4.732 4.350 0.000 0.000 0.261 80 E C 1.099 177.770 176.600 0.118 0.000 1.000 80 E CA 1.489 57.994 56.400 0.174 0.000 0.919 80 E CB -0.090 29.761 29.700 0.252 0.000 0.955 80 E HN 1.629 nan 8.360 nan 0.000 0.455 81 G N 2.543 111.398 108.800 0.093 0.000 2.157 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 81 G C 0.273 175.201 174.900 0.047 0.000 0.979 81 G CA 0.000 45.132 45.100 0.053 0.000 0.650 81 G HN 0.902 nan 8.290 nan 0.000 0.529 82 A N -0.057 122.796 122.820 0.056 0.000 2.316 82 A HA 0.772 5.092 4.320 0.000 0.000 0.284 82 A C 0.642 178.250 177.584 0.039 0.000 1.115 82 A CA 0.215 52.279 52.037 0.045 0.000 0.812 82 A CB 0.502 19.530 19.000 0.047 0.000 1.064 82 A HN 0.765 nan 8.150 nan 0.000 0.489 83 R N 1.322 121.841 120.500 0.031 0.000 2.297 83 R HA 0.500 4.840 4.340 0.000 0.000 0.308 83 R C -0.500 175.816 176.300 0.025 0.000 1.029 83 R CA -0.224 55.892 56.100 0.027 0.000 0.929 83 R CB 0.628 30.941 30.300 0.022 0.000 1.046 83 R HN 0.761 nan 8.270 nan 0.000 0.461 84 V N 0.883 120.812 119.914 0.026 0.000 3.046 84 V HA 0.920 5.040 4.120 0.000 0.000 0.316 84 V C -0.395 175.710 176.094 0.018 0.000 1.104 84 V CA -0.911 61.402 62.300 0.023 0.000 1.006 84 V CB 1.632 33.471 31.823 0.026 0.000 1.058 84 V HN 0.918 nan 8.190 nan 0.000 0.440 85 A N 1.128 123.957 122.820 0.015 0.000 2.281 85 A HA 0.642 4.962 4.320 0.000 0.000 0.329 85 A C 0.132 177.723 177.584 0.012 0.000 1.122 85 A CA -0.584 51.460 52.037 0.012 0.000 0.850 85 A CB 0.760 19.765 19.000 0.009 0.000 1.207 85 A HN 1.162 nan 8.150 nan 0.000 0.495 86 E N -0.095 120.111 120.200 0.010 0.000 2.452 86 E HA 0.318 4.668 4.350 0.000 0.000 0.261 86 E C 1.053 177.658 176.600 0.008 0.000 0.987 86 E CA 0.952 57.358 56.400 0.009 0.000 0.926 86 E CB 0.033 29.738 29.700 0.007 0.000 0.934 86 E HN 1.653 nan 8.360 nan 0.000 0.452 87 G N 3.268 112.073 108.800 0.008 0.000 2.176 87 G HA2 -0.250 3.711 3.960 0.000 0.000 0.253 87 G HA3 -0.250 3.711 3.960 0.000 0.000 0.253 87 G C 0.279 175.182 174.900 0.005 0.000 0.979 87 G CA 0.294 45.398 45.100 0.006 0.000 0.641 87 G HN 0.635 nan 8.290 nan 0.000 0.530 88 T N 1.611 116.170 114.554 0.008 0.000 2.884 88 T HA 0.420 4.770 4.350 0.000 0.000 0.298 88 T C 0.294 174.997 174.700 0.005 0.000 0.998 88 T CA 0.014 62.118 62.100 0.007 0.000 1.124 88 T CB 1.302 70.177 68.868 0.012 0.000 0.931 88 T HN 0.337 nan 8.240 nan 0.000 0.531 89 E N 2.171 122.369 120.200 -0.003 0.000 2.180 89 E HA 0.135 4.485 4.350 0.000 0.000 0.283 89 E C 0.576 177.169 176.600 -0.012 0.000 1.061 89 E CA -0.326 56.066 56.400 -0.013 0.000 0.861 89 E CB 1.012 30.697 29.700 -0.026 0.000 1.056 89 E HN 0.336 nan 8.360 nan 0.000 0.407 90 V N 2.587 122.499 119.914 -0.004 0.000 2.446 90 V HA 0.074 4.194 4.120 0.000 0.000 0.244 90 V C 0.562 176.635 176.094 -0.036 0.000 1.039 90 V CA 1.432 63.739 62.300 0.012 0.000 1.045 90 V CB -0.015 31.841 31.823 0.056 0.000 0.681 90 V HN 0.740 nan 8.190 nan 0.000 0.459 91 A N -0.715 122.041 122.820 -0.107 0.000 2.566 91 A HA 0.795 5.115 4.320 0.000 0.000 0.290 91 A C -0.954 176.445 177.584 -0.308 0.000 1.071 91 A CA -0.727 51.131 52.037 -0.299 0.000 0.658 91 A CB 1.342 19.987 19.000 -0.591 0.000 1.285 91 A HN 0.167 nan 8.150 nan 0.000 0.427 92 R N -0.610 119.641 120.500 -0.415 0.000 2.686 92 R HA 0.670 5.010 4.340 0.000 0.000 0.286 92 R C -1.599 174.462 176.300 -0.399 0.000 0.969 92 R CA -0.578 55.339 56.100 -0.306 0.000 0.898 92 R CB 2.352 32.534 30.300 -0.197 0.000 1.183 92 R HN 0.738 nan 8.270 nan 0.000 0.456 93 V N 3.488 123.214 119.914 -0.314 0.000 2.540 93 V HA 0.651 4.771 4.120 0.000 0.000 0.302 93 V C -1.092 174.878 176.094 -0.206 0.000 1.035 93 V CA -0.591 61.519 62.300 -0.316 0.000 0.873 93 V CB 1.726 33.217 31.823 -0.554 0.000 0.992 93 V HN 0.786 nan 8.190 nan 0.000 0.428 94 R N 4.359 124.775 120.500 -0.140 0.000 2.771 94 R HA 0.877 5.217 4.340 0.000 0.000 0.274 94 R C -0.227 176.043 176.300 -0.049 0.000 0.987 94 R CA 0.405 56.455 56.100 -0.084 0.000 0.908 94 R CB 2.230 32.492 30.300 -0.064 0.000 1.213 94 R HN 1.402 nan 8.270 nan 0.000 0.468 95 G N 2.149 110.931 108.800 -0.030 0.000 2.325 95 G HA2 0.002 3.962 3.960 0.000 0.000 0.285 95 G HA3 0.002 3.962 3.960 0.000 0.000 0.285 95 G C -3.000 171.902 174.900 0.002 0.000 1.303 95 G CA -1.159 43.937 45.100 -0.006 0.000 0.970 95 G HN 0.452 nan 8.290 nan 0.000 0.490 96 P HA 0.202 nan 4.420 nan 0.000 0.260 96 P C 1.399 178.715 177.300 0.027 0.000 1.185 96 P CA -0.044 63.069 63.100 0.022 0.000 0.763 96 P CB 0.421 32.140 31.700 0.031 0.000 0.776 97 L N 3.607 124.842 121.223 0.020 0.000 2.079 97 L HA -0.233 4.107 4.340 0.000 0.000 0.210 97 L C 2.403 179.299 176.870 0.044 0.000 1.081 97 L CA 1.696 56.551 54.840 0.025 0.000 0.752 97 L CB -0.202 41.867 42.059 0.017 0.000 0.896 97 L HN 0.431 nan 8.230 nan 0.000 0.433 98 R N -0.712 119.813 120.500 0.041 0.000 2.091 98 R HA -0.170 4.170 4.340 0.000 0.000 0.238 98 R C 2.237 178.579 176.300 0.070 0.000 1.136 98 R CA 1.375 57.504 56.100 0.048 0.000 0.959 98 R CB -0.770 29.552 30.300 0.038 0.000 0.856 98 R HN 0.465 nan 8.270 nan 0.000 0.437 99 G N 1.095 109.942 108.800 0.078 0.000 2.418 99 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 99 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 99 G C 1.456 176.472 174.900 0.194 0.000 1.158 99 G CA 0.610 45.779 45.100 0.115 0.000 0.771 99 G HN 0.170 nan 8.290 nan 0.000 0.545 100 I N 0.332 121.004 120.570 0.169 0.000 2.179 100 I HA -0.113 4.057 4.170 0.000 0.000 0.242 100 I C 2.646 178.935 176.117 0.287 0.000 1.088 100 I CA 0.757 62.195 61.300 0.229 0.000 1.357 100 I CB -0.223 37.799 38.000 0.038 0.000 1.051 100 I HN 0.112 nan 8.210 nan 0.000 0.409 101 L N 0.447 121.765 121.223 0.158 0.000 2.201 101 L HA -0.146 4.194 4.340 0.000 0.000 0.212 101 L C 2.746 179.681 176.870 0.108 0.000 1.105 101 L CA 0.980 55.894 54.840 0.124 0.000 0.775 101 L CB -0.644 41.461 42.059 0.075 0.000 0.913 101 L HN 0.239 nan 8.230 nan 0.000 0.440 102 A N 0.077 122.960 122.820 0.106 0.000 1.929 102 A HA -0.008 4.312 4.320 0.000 0.000 0.216 102 A C 2.296 179.902 177.584 0.036 0.000 1.176 102 A CA 1.436 53.512 52.037 0.065 0.000 0.628 102 A CB -0.797 18.238 19.000 0.058 0.000 0.816 102 A HN 0.401 nan 8.150 nan 0.000 0.444 103 G N -0.868 107.964 108.800 0.053 0.000 2.777 103 G HA2 0.012 3.972 3.960 0.000 0.000 0.211 103 G HA3 0.012 3.972 3.960 0.000 0.000 0.211 103 G C 1.203 175.937 174.900 -0.276 0.000 1.149 103 G CA 0.746 45.749 45.100 -0.161 0.000 0.785 103 G HN 0.631 nan 8.290 nan 0.000 0.536 104 E N 0.643 120.867 120.200 0.041 0.000 2.048 104 E HA -0.299 4.051 4.350 0.000 0.000 0.202 104 E C 2.468 179.064 176.600 -0.006 0.000 1.021 104 E CA 1.431 57.900 56.400 0.116 0.000 0.825 104 E CB -0.057 29.752 29.700 0.182 0.000 0.756 104 E HN 0.238 nan 8.360 nan 0.000 0.454 105 R N 0.379 120.871 120.500 -0.014 0.000 2.073 105 R HA -0.148 4.192 4.340 0.000 0.000 0.234 105 R C 2.466 178.723 176.300 -0.072 0.000 1.134 105 R CA 1.499 57.581 56.100 -0.030 0.000 0.952 105 R CB -0.992 29.295 30.300 -0.021 0.000 0.850 105 R HN 0.348 nan 8.270 nan 0.000 0.433 106 L N 0.226 121.390 121.223 -0.099 0.000 2.017 106 L HA -0.001 4.339 4.340 0.000 0.000 0.208 106 L C 2.091 178.866 176.870 -0.158 0.000 1.073 106 L CA 2.341 57.114 54.840 -0.112 0.000 0.745 106 L CB -1.133 40.877 42.059 -0.082 0.000 0.894 106 L HN 0.258 nan 8.230 nan 0.000 0.432 107 A N -0.495 122.167 122.820 -0.262 0.000 1.908 107 A HA -0.197 4.123 4.320 0.000 0.000 0.218 107 A C 2.310 179.817 177.584 -0.128 0.000 1.181 107 A CA 2.177 54.030 52.037 -0.306 0.000 0.627 107 A CB -0.950 17.655 19.000 -0.658 0.000 0.818 107 A HN 0.524 nan 8.150 nan 0.000 0.445 108 L N -0.558 120.626 121.223 -0.064 0.000 2.056 108 L HA -0.172 4.168 4.340 0.000 0.000 0.207 108 L C 2.336 179.182 176.870 -0.040 0.000 1.078 108 L CA 1.048 55.883 54.840 -0.007 0.000 0.749 108 L CB -0.605 41.468 42.059 0.023 0.000 0.901 108 L HN 0.363 nan 8.230 nan 0.000 0.433 109 N N 0.245 118.902 118.700 -0.072 0.000 2.104 109 N HA -0.174 4.566 4.740 0.000 0.000 0.190 109 N C 1.913 177.357 175.510 -0.110 0.000 1.024 109 N CA 1.344 54.337 53.050 -0.094 0.000 0.853 109 N CB -0.334 38.078 38.487 -0.125 0.000 1.008 109 N HN 0.267 nan 8.380 nan 0.000 0.424 110 L N -0.088 121.062 121.223 -0.122 0.000 2.044 110 L HA -0.099 4.241 4.340 0.000 0.000 0.205 110 L C 2.226 179.047 176.870 -0.082 0.000 1.075 110 L CA 0.506 55.273 54.840 -0.121 0.000 0.747 110 L CB -0.401 41.583 42.059 -0.125 0.000 0.903 110 L HN 0.115 nan 8.230 nan 0.000 0.435 111 L N -0.274 120.912 121.223 -0.062 0.000 2.042 111 L HA -0.257 4.083 4.340 0.000 0.000 0.210 111 L C 2.587 179.456 176.870 -0.002 0.000 1.076 111 L CA 1.815 56.645 54.840 -0.017 0.000 0.749 111 L CB -0.517 41.561 42.059 0.030 0.000 0.893 111 L HN 0.259 nan 8.230 nan 0.000 0.432 112 Q N -1.243 118.551 119.800 -0.010 0.000 2.084 112 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 112 Q C 2.332 178.321 176.000 -0.019 0.000 0.978 112 Q CA 1.619 57.417 55.803 -0.008 0.000 0.844 112 Q CB -0.203 28.526 28.738 -0.014 0.000 0.898 112 Q HN 0.342 nan 8.270 nan 0.000 0.426 113 R N 1.205 121.682 120.500 -0.039 0.000 2.062 113 R HA -0.089 4.251 4.340 0.000 0.000 0.231 113 R C 1.964 178.250 176.300 -0.024 0.000 1.136 113 R CA 1.447 57.520 56.100 -0.045 0.000 0.948 113 R CB -0.654 29.600 30.300 -0.078 0.000 0.845 113 R HN 0.216 nan 8.270 nan 0.000 0.430 114 L N 0.033 121.247 121.223 -0.015 0.000 2.046 114 L HA -0.105 4.236 4.340 0.000 0.000 0.208 114 L C 2.342 179.222 176.870 0.016 0.000 1.077 114 L CA 1.614 56.463 54.840 0.014 0.000 0.747 114 L CB -0.522 41.562 42.059 0.042 0.000 0.896 114 L HN 0.215 nan 8.230 nan 0.000 0.432 115 S N 0.223 115.933 115.700 0.018 0.000 2.383 115 S HA -0.106 4.364 4.470 0.000 0.000 0.227 115 S C 2.062 176.671 174.600 0.016 0.000 1.026 115 S CA 1.146 59.360 58.200 0.024 0.000 0.981 115 S CB -0.527 62.692 63.200 0.032 0.000 0.818 115 S HN 0.606 nan 8.310 nan 0.000 0.472 116 G N 1.739 110.544 108.800 0.008 0.000 2.418 116 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 116 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 116 G C 1.333 176.239 174.900 0.010 0.000 1.158 116 G CA 0.701 45.805 45.100 0.006 0.000 0.771 116 G HN 0.486 nan 8.290 nan 0.000 0.545 117 I N 1.289 121.860 120.570 0.002 0.000 2.202 117 I HA -0.140 4.031 4.170 0.000 0.000 0.242 117 I C 3.280 179.399 176.117 0.002 0.000 1.091 117 I CA 0.981 62.280 61.300 -0.001 0.000 1.368 117 I CB -0.201 37.795 38.000 -0.007 0.000 1.058 117 I HN 0.239 nan 8.210 nan 0.000 0.410 118 A N 0.183 123.002 122.820 -0.002 0.000 1.972 118 A HA -0.188 4.132 4.320 0.000 0.000 0.219 118 A C 2.361 179.956 177.584 0.018 0.000 1.169 118 A CA 2.324 54.358 52.037 -0.006 0.000 0.635 118 A CB -0.999 17.991 19.000 -0.017 0.000 0.810 118 A HN 0.388 nan 8.150 nan 0.000 0.446 119 T N -0.080 114.490 114.554 0.027 0.000 2.737 119 T HA -0.110 4.240 4.350 0.000 0.000 0.265 119 T C 1.821 176.558 174.700 0.062 0.000 1.038 119 T CA 1.513 63.636 62.100 0.037 0.000 1.144 119 T CB -0.312 68.575 68.868 0.032 0.000 0.866 119 T HN 0.299 nan 8.240 nan 0.000 0.434 120 L N 1.026 122.294 121.223 0.075 0.000 2.093 120 L HA -0.015 4.325 4.340 0.000 0.000 0.208 120 L C 2.477 179.476 176.870 0.215 0.000 1.085 120 L CA 1.737 56.664 54.840 0.145 0.000 0.755 120 L CB -1.161 40.978 42.059 0.134 0.000 0.904 120 L HN 0.188 nan 8.230 nan 0.000 0.435 121 T N -0.719 113.899 114.554 0.107 0.000 2.708 121 T HA -0.235 4.115 4.350 0.000 0.000 0.266 121 T C 1.996 176.773 174.700 0.129 0.000 1.037 121 T CA 1.634 63.785 62.100 0.086 0.000 1.146 121 T CB -0.262 68.614 68.868 0.013 0.000 0.865 121 T HN 0.198 nan 8.240 nan 0.000 0.435 122 R N 1.755 122.305 120.500 0.084 0.000 2.105 122 R HA 0.011 4.351 4.340 0.000 0.000 0.239 122 R C 2.328 178.675 176.300 0.079 0.000 1.135 122 R CA 1.748 57.889 56.100 0.067 0.000 0.967 122 R CB -0.957 29.369 30.300 0.042 0.000 0.861 122 R HN 0.368 nan 8.270 nan 0.000 0.442 123 A N -0.856 122.020 122.820 0.093 0.000 1.902 123 A HA -0.153 4.168 4.320 0.000 0.000 0.217 123 A C 2.040 179.638 177.584 0.022 0.000 1.181 123 A CA 1.451 53.512 52.037 0.039 0.000 0.623 123 A CB -0.818 18.190 19.000 0.014 0.000 0.818 123 A HN 0.477 nan 8.150 nan 0.000 0.443 124 Y N -0.277 120.028 120.300 0.008 0.000 2.163 124 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 124 Y C 2.655 178.560 175.900 0.009 0.000 1.136 124 Y CA 1.569 59.675 58.100 0.010 0.000 1.147 124 Y CB -0.482 37.987 38.460 0.015 0.000 0.987 124 Y HN 0.092 nan 8.280 nan 0.000 0.509 125 V N 0.191 120.210 119.914 0.174 0.000 2.287 125 V HA -0.305 3.816 4.120 0.000 0.000 0.248 125 V C 1.955 178.082 176.094 0.054 0.000 1.053 125 V CA 2.215 64.573 62.300 0.096 0.000 1.027 125 V CB -0.583 31.282 31.823 0.070 0.000 0.646 125 V HN 0.439 nan 8.190 nan 0.000 0.447 126 E N 0.316 120.540 120.200 0.039 0.000 2.153 126 E HA -0.164 4.186 4.350 0.000 0.000 0.194 126 E C 2.260 178.860 176.600 0.001 0.000 0.988 126 E CA 1.163 57.572 56.400 0.015 0.000 0.811 126 E CB -0.316 29.389 29.700 0.008 0.000 0.746 126 E HN 0.615 nan 8.360 nan 0.000 0.466 127 A N 0.703 123.517 122.820 -0.011 0.000 2.015 127 A HA -0.111 4.209 4.320 0.000 0.000 0.219 127 A C 1.846 179.424 177.584 -0.010 0.000 1.163 127 A CA 0.923 52.940 52.037 -0.033 0.000 0.646 127 A CB -0.063 18.884 19.000 -0.089 0.000 0.806 127 A HN 0.098 nan 8.150 nan 0.000 0.448 128 L N -0.457 120.774 121.223 0.013 0.000 2.611 128 L HA 0.320 4.661 4.340 0.000 0.000 0.229 128 L C 1.285 178.158 176.870 0.004 0.000 1.137 128 L CA 0.212 55.060 54.840 0.014 0.000 0.901 128 L CB -0.692 41.386 42.059 0.032 0.000 1.098 128 L HN 0.307 nan 8.230 nan 0.000 0.456 129 A N -0.558 122.264 122.820 0.003 0.000 2.511 129 A HA 0.436 4.756 4.320 0.000 0.000 0.242 129 A C 1.529 179.110 177.584 -0.005 0.000 1.069 129 A CA 0.731 52.767 52.037 -0.001 0.000 0.763 129 A CB -0.340 18.660 19.000 -0.000 0.000 1.001 129 A HN 0.672 nan 8.150 nan 0.000 0.498 130 G N 1.154 109.950 108.800 -0.008 0.000 2.213 130 G HA2 -0.107 3.853 3.960 0.000 0.000 0.226 130 G HA3 -0.107 3.853 3.960 0.000 0.000 0.226 130 G C 0.521 175.412 174.900 -0.014 0.000 0.992 130 G CA 0.938 46.032 45.100 -0.010 0.000 0.632 130 G HN 2.216 nan 8.290 nan 0.000 0.511 131 T N -2.049 112.494 114.554 -0.017 0.000 2.940 131 T HA 0.674 5.024 4.350 0.000 0.000 0.288 131 T C 1.091 175.768 174.700 -0.038 0.000 1.045 131 T CA 0.206 62.290 62.100 -0.027 0.000 1.018 131 T CB 1.878 70.731 68.868 -0.026 0.000 1.151 131 T HN 0.530 nan 8.240 nan 0.000 0.529 132 K N 0.338 120.704 120.400 -0.056 0.000 2.400 132 K HA 0.455 4.775 4.320 0.000 0.000 0.194 132 K C 0.969 177.499 176.600 -0.116 0.000 1.033 132 K CA -0.100 56.140 56.287 -0.078 0.000 1.021 132 K CB -0.123 32.325 32.500 -0.088 0.000 0.808 132 K HN 0.657 nan 8.250 nan 0.000 0.505 133 A N 1.950 124.706 122.820 -0.107 0.000 2.531 133 A HA 0.033 4.353 4.320 0.000 0.000 0.236 133 A C -0.506 177.029 177.584 -0.082 0.000 1.062 133 A CA 0.074 52.033 52.037 -0.130 0.000 0.760 133 A CB 0.125 19.083 19.000 -0.070 0.000 0.995 133 A HN 0.430 nan 8.150 nan 0.000 0.501 134 Q N 0.868 120.614 119.800 -0.090 0.000 2.306 134 Q HA 0.495 4.835 4.340 0.000 0.000 0.265 134 Q C -0.803 175.261 176.000 0.107 0.000 1.022 134 Q CA -0.895 54.928 55.803 0.034 0.000 0.853 134 Q CB 2.019 30.821 28.738 0.106 0.000 1.327 134 Q HN 0.639 nan 8.270 nan 0.000 0.449 135 I N 2.865 123.491 120.570 0.094 0.000 2.395 135 I HA 0.283 4.453 4.170 0.000 0.000 0.289 135 I C -0.177 175.982 176.117 0.070 0.000 1.023 135 I CA -0.009 61.339 61.300 0.081 0.000 1.350 135 I CB 0.496 38.533 38.000 0.061 0.000 1.409 135 I HN 0.465 nan 8.210 nan 0.000 0.507 136 L N 5.148 126.406 121.223 0.059 0.000 2.333 136 L HA 0.405 4.745 4.340 0.000 0.000 0.269 136 L C -0.021 176.852 176.870 0.004 0.000 1.010 136 L CA -1.001 53.864 54.840 0.041 0.000 0.818 136 L CB 1.930 44.029 42.059 0.066 0.000 1.306 136 L HN 0.555 nan 8.230 nan 0.000 0.430 137 D N -0.500 119.905 120.400 0.009 0.000 2.469 137 D HA 0.548 5.188 4.640 0.000 0.000 0.278 137 D C 0.035 176.323 176.300 -0.021 0.000 1.231 137 D CA -0.293 53.693 54.000 -0.023 0.000 1.075 137 D CB 0.891 41.675 40.800 -0.025 0.000 1.121 137 D HN 0.634 nan 8.370 nan 0.000 0.571 138 T N -4.683 109.832 114.554 -0.064 0.000 2.618 138 T HA 0.493 4.843 4.350 0.000 0.000 0.286 138 T C 0.380 175.009 174.700 -0.118 0.000 1.027 138 T CA -0.976 61.058 62.100 -0.109 0.000 1.063 138 T CB 1.040 69.842 68.868 -0.110 0.000 1.440 138 T HN 0.298 nan 8.240 nan 0.000 0.505 139 R N -0.030 120.391 120.500 -0.132 0.000 2.359 139 R HA 0.257 4.597 4.340 0.000 0.000 0.231 139 R C 0.316 176.564 176.300 -0.087 0.000 0.913 139 R CA -0.072 55.957 56.100 -0.118 0.000 1.075 139 R CB 0.094 30.326 30.300 -0.113 0.000 1.087 139 R HN 0.415 nan 8.270 nan 0.000 0.515 140 K N 1.782 122.134 120.400 -0.080 0.000 2.751 140 K HA 0.041 4.361 4.320 0.000 0.000 0.252 140 K C -0.124 176.481 176.600 0.008 0.000 1.277 140 K CA 0.041 56.298 56.287 -0.049 0.000 1.226 140 K CB 0.317 32.754 32.500 -0.105 0.000 1.658 140 K HN 0.102 nan 8.250 nan 0.000 0.303 141 T N -2.689 111.856 114.554 -0.015 0.000 2.952 141 T HA 0.243 4.594 4.350 0.000 0.000 0.286 141 T C 0.421 175.121 174.700 0.000 0.000 1.024 141 T CA -0.854 61.237 62.100 -0.015 0.000 1.029 141 T CB 1.493 70.327 68.868 -0.057 0.000 1.094 141 T HN -0.014 nan 8.240 nan 0.000 0.515 142 T N 3.874 118.423 114.554 -0.008 0.000 2.834 142 T HA 0.288 4.638 4.350 0.000 0.000 0.298 142 T C -2.345 172.356 174.700 0.002 0.000 0.966 142 T CA -0.465 61.627 62.100 -0.014 0.000 1.141 142 T CB -0.006 68.833 68.868 -0.048 0.000 0.905 142 T HN 0.459 nan 8.240 nan 0.000 0.535 143 P HA 0.158 nan 4.420 nan 0.000 0.262 143 P C 1.111 178.451 177.300 0.066 0.000 1.182 143 P CA 0.953 64.077 63.100 0.039 0.000 0.761 143 P CB 0.211 31.932 31.700 0.035 0.000 0.795 144 G N 2.499 111.369 108.800 0.116 0.000 2.225 144 G HA2 -0.269 3.691 3.960 0.000 0.000 0.254 144 G HA3 -0.269 3.691 3.960 0.000 0.000 0.254 144 G C 0.378 175.434 174.900 0.260 0.000 0.988 144 G CA -0.092 45.130 45.100 0.205 0.000 0.625 144 G HN 0.471 nan 8.290 nan 0.000 0.527 145 L N 0.413 121.723 121.223 0.146 0.000 2.959 145 L HA 0.475 4.815 4.340 0.000 0.000 0.259 145 L C 2.096 179.028 176.870 0.104 0.000 1.185 145 L CA 0.719 55.643 54.840 0.140 0.000 0.998 145 L CB 0.193 42.257 42.059 0.009 0.000 1.337 145 L HN 0.346 nan 8.230 nan 0.000 0.555 146 R N 0.972 121.512 120.500 0.068 0.000 2.094 146 R HA -0.237 4.104 4.340 0.000 0.000 0.239 146 R C 2.190 178.495 176.300 0.009 0.000 1.137 146 R CA 1.999 58.069 56.100 -0.049 0.000 0.943 146 R CB -0.047 30.104 30.300 -0.248 0.000 0.850 146 R HN 0.341 nan 8.270 nan 0.000 0.433 147 A N 0.644 123.578 122.820 0.190 0.000 1.908 147 A HA -0.168 4.152 4.320 0.000 0.000 0.218 147 A C 2.047 179.793 177.584 0.270 0.000 1.181 147 A CA 1.268 53.499 52.037 0.324 0.000 0.627 147 A CB -0.568 18.659 19.000 0.379 0.000 0.818 147 A HN 0.341 nan 8.150 nan 0.000 0.445 148 L N -0.063 121.301 121.223 0.234 0.000 2.056 148 L HA -0.118 4.222 4.340 0.000 0.000 0.207 148 L C 2.356 179.366 176.870 0.234 0.000 1.078 148 L CA 2.046 57.031 54.840 0.242 0.000 0.749 148 L CB -0.705 41.460 42.059 0.177 0.000 0.901 148 L HN 0.503 nan 8.230 nan 0.000 0.433 149 E N -0.966 119.315 120.200 0.135 0.000 2.152 149 E HA -0.198 4.153 4.350 0.000 0.000 0.192 149 E C 2.050 178.696 176.600 0.076 0.000 0.983 149 E CA 0.791 57.238 56.400 0.078 0.000 0.818 149 E CB -0.007 29.706 29.700 0.023 0.000 0.758 149 E HN 0.463 nan 8.360 nan 0.000 0.467 150 K N 0.214 120.670 120.400 0.093 0.000 2.148 150 K HA -0.165 4.155 4.320 0.000 0.000 0.204 150 K C 2.075 178.762 176.600 0.143 0.000 1.050 150 K CA 1.020 57.359 56.287 0.087 0.000 0.942 150 K CB -0.198 32.355 32.500 0.088 0.000 0.724 150 K HN 0.151 nan 8.250 nan 0.000 0.446 151 Y N 1.758 122.128 120.300 0.116 0.000 2.145 151 Y HA -0.211 4.339 4.550 0.000 0.000 0.286 151 Y C 2.222 178.196 175.900 0.124 0.000 1.145 151 Y CA 1.249 59.438 58.100 0.149 0.000 1.148 151 Y CB -0.533 38.065 38.460 0.230 0.000 0.981 151 Y HN 0.017 nan 8.280 nan 0.000 0.507 152 A N -0.273 122.509 122.820 -0.063 0.000 1.940 152 A HA -0.183 4.138 4.320 0.000 0.000 0.219 152 A C 2.372 179.874 177.584 -0.137 0.000 1.176 152 A CA 2.173 54.123 52.037 -0.146 0.000 0.631 152 A CB -1.404 17.596 19.000 -0.001 0.000 0.814 152 A HN 0.376 nan 8.150 nan 0.000 0.446 153 V N 0.025 119.898 119.914 -0.069 0.000 2.295 153 V HA -0.290 3.830 4.120 0.000 0.000 0.246 153 V C 2.658 178.712 176.094 -0.065 0.000 1.049 153 V CA 2.298 64.568 62.300 -0.050 0.000 1.024 153 V CB -0.800 31.009 31.823 -0.024 0.000 0.648 153 V HN 0.548 nan 8.190 nan 0.000 0.447 154 R N -0.442 120.007 120.500 -0.085 0.000 2.081 154 R HA -0.127 4.213 4.340 0.000 0.000 0.235 154 R C 2.225 178.454 176.300 -0.119 0.000 1.131 154 R CA 1.478 57.533 56.100 -0.074 0.000 0.960 154 R CB -0.640 29.638 30.300 -0.036 0.000 0.856 154 R HN 0.418 nan 8.270 nan 0.000 0.436 155 V N 0.334 120.098 119.914 -0.249 0.000 2.407 155 V HA -0.171 3.949 4.120 0.000 0.000 0.248 155 V C 2.340 178.384 176.094 -0.084 0.000 1.055 155 V CA 2.101 64.281 62.300 -0.200 0.000 1.049 155 V CB -0.840 30.804 31.823 -0.299 0.000 0.662 155 V HN 0.546 nan 8.190 nan 0.000 0.455 156 G N -1.065 107.692 108.800 -0.071 0.000 2.534 156 G HA2 0.240 4.200 3.960 0.000 0.000 0.217 156 G HA3 0.240 4.200 3.960 0.000 0.000 0.217 156 G C 1.225 176.125 174.900 0.000 0.000 1.128 156 G CA 0.960 46.049 45.100 -0.020 0.000 0.784 156 G HN 1.011 nan 8.290 nan 0.000 0.542 157 G N -1.876 106.919 108.800 -0.008 0.000 2.192 157 G HA2 0.068 4.029 3.960 0.000 0.000 0.193 157 G HA3 0.068 4.029 3.960 0.000 0.000 0.193 157 G C 0.659 175.570 174.900 0.018 0.000 0.999 157 G CA 0.155 45.261 45.100 0.010 0.000 0.659 157 G HN 0.971 nan 8.290 nan 0.000 0.503 158 G N -0.574 108.232 108.800 0.011 0.000 2.557 158 G HA2 0.642 4.602 3.960 0.000 0.000 0.292 158 G HA3 0.642 4.602 3.960 0.000 0.000 0.292 158 G C -0.127 174.786 174.900 0.021 0.000 1.237 158 G CA -0.576 44.536 45.100 0.020 0.000 0.978 158 G HN 0.293 nan 8.290 nan 0.000 0.498 159 R N -0.778 119.741 120.500 0.032 0.000 2.828 159 R HA 0.310 4.650 4.340 0.000 0.000 0.264 159 R C -0.625 175.685 176.300 0.017 0.000 1.022 159 R CA -0.821 55.297 56.100 0.029 0.000 1.021 159 R CB 1.310 31.637 30.300 0.044 0.000 1.163 159 R HN 0.647 nan 8.270 nan 0.000 0.494 160 N N 0.460 119.169 118.700 0.015 0.000 2.456 160 N HA 0.159 4.899 4.740 0.000 0.000 0.288 160 N C -0.225 175.288 175.510 0.006 0.000 1.059 160 N CA -0.505 52.561 53.050 0.027 0.000 0.946 160 N CB 1.159 39.681 38.487 0.059 0.000 1.150 160 N HN 0.374 nan 8.380 nan 0.000 0.479 161 H N 1.800 120.833 119.070 -0.062 0.000 2.523 161 H HA 0.287 4.843 4.556 0.000 0.000 0.317 161 H C 0.115 175.401 175.328 -0.071 0.000 1.511 161 H CA -0.658 55.335 56.048 -0.092 0.000 1.499 161 H CB 0.786 30.486 29.762 -0.103 0.000 1.742 161 H HN 0.551 nan 8.280 nan 0.000 0.750 162 R N 0.315 121.024 120.500 0.347 0.000 2.697 162 R HA -0.131 4.209 4.340 0.000 0.000 0.265 162 R C 0.333 176.638 176.300 0.008 0.000 1.009 162 R CA 0.170 56.325 56.100 0.091 0.000 1.099 162 R CB 0.050 30.360 30.300 0.016 0.000 0.965 162 R HN 0.635 nan 8.270 nan 0.000 0.428 163 Y N 0.906 121.108 120.300 -0.163 0.000 2.395 163 Y HA 0.120 4.670 4.550 0.000 0.000 0.293 163 Y C 0.895 176.679 175.900 -0.194 0.000 1.123 163 Y CA 1.672 59.702 58.100 -0.118 0.000 1.227 163 Y CB 0.449 38.900 38.460 -0.014 0.000 1.012 163 Y HN 0.893 nan 8.280 nan 0.000 0.552 164 G N -1.828 106.799 108.800 -0.288 0.000 2.664 164 G HA2 0.180 4.140 3.960 0.000 0.000 0.303 164 G HA3 0.180 4.140 3.960 0.000 0.000 0.303 164 G C -0.463 174.259 174.900 -0.297 0.000 1.243 164 G CA -0.366 44.594 45.100 -0.232 0.000 0.826 164 G HN 0.001 nan 8.290 nan 0.000 0.498 165 L N 0.563 121.733 121.223 -0.089 0.000 2.554 165 L HA 0.174 4.514 4.340 0.000 0.000 0.226 165 L C 2.191 179.066 176.870 0.008 0.000 1.137 165 L CA 0.696 55.524 54.840 -0.021 0.000 0.863 165 L CB -0.307 41.799 42.059 0.078 0.000 0.985 165 L HN 0.529 nan 8.230 nan 0.000 0.451 166 F N -0.857 119.136 119.950 0.073 0.000 2.698 166 F HA 0.098 4.625 4.527 0.000 0.000 0.295 166 F C 1.335 177.183 175.800 0.079 0.000 1.124 166 F CA -0.145 57.895 58.000 0.067 0.000 1.426 166 F CB -0.306 38.732 39.000 0.063 0.000 1.120 166 F HN 0.086 nan 8.300 nan 0.000 0.583 167 D N -0.149 120.013 120.400 -0.396 0.000 2.535 167 D HA 0.365 5.006 4.640 0.000 0.000 0.229 167 D C 0.549 176.806 176.300 -0.072 0.000 1.238 167 D CA 0.101 54.022 54.000 -0.130 0.000 0.824 167 D CB 0.505 41.191 40.800 -0.190 0.000 1.045 167 D HN 0.303 nan 8.370 nan 0.000 0.500 168 G N 0.215 108.961 108.800 -0.089 0.000 2.759 168 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 168 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 168 G C -1.346 173.517 174.900 -0.062 0.000 1.434 168 G CA -0.841 44.229 45.100 -0.050 0.000 0.980 168 G HN 0.110 nan 8.290 nan 0.000 0.531 169 I N 1.793 122.325 120.570 -0.064 0.000 2.297 169 I HA 0.365 4.535 4.170 0.000 0.000 0.291 169 I C -0.754 175.318 176.117 -0.074 0.000 1.033 169 I CA -0.597 60.650 61.300 -0.088 0.000 1.253 169 I CB 1.532 39.471 38.000 -0.102 0.000 1.396 169 I HN 0.225 nan 8.210 nan 0.000 0.476 170 L N 8.618 129.782 121.223 -0.099 0.000 2.457 170 L HA 0.452 4.793 4.340 0.000 0.000 0.266 170 L C -1.006 175.806 176.870 -0.097 0.000 0.979 170 L CA -0.213 54.585 54.840 -0.070 0.000 0.857 170 L CB 1.328 43.348 42.059 -0.066 0.000 1.213 170 L HN 0.419 nan 8.230 nan 0.000 0.418 171 L N 5.623 126.797 121.223 -0.082 0.000 2.325 171 L HA 0.338 4.678 4.340 0.000 0.000 0.284 171 L C 0.377 177.334 176.870 0.144 0.000 1.089 171 L CA -0.020 54.795 54.840 -0.041 0.000 0.836 171 L CB 0.142 42.178 42.059 -0.038 0.000 1.184 171 L HN 0.596 nan 8.230 nan 0.000 0.444 172 K N 1.862 122.501 120.400 0.398 0.000 2.240 172 K HA 0.164 4.484 4.320 0.000 0.000 0.237 172 K C 0.905 177.567 176.600 0.104 0.000 1.027 172 K CA -0.758 55.638 56.287 0.181 0.000 0.937 172 K CB 1.195 33.760 32.500 0.109 0.000 1.171 172 K HN 0.442 nan 8.250 nan 0.000 0.479 173 E N 0.971 121.191 120.200 0.033 0.000 2.114 173 E HA -0.312 4.038 4.350 0.000 0.000 0.199 173 E C 1.214 177.800 176.600 -0.023 0.000 1.008 173 E CA 1.650 58.058 56.400 0.013 0.000 0.810 173 E CB 0.074 29.774 29.700 0.001 0.000 0.739 173 E HN 0.408 nan 8.360 nan 0.000 0.456 174 N N -0.206 118.434 118.700 -0.101 0.000 2.166 174 N HA -0.155 4.585 4.740 0.000 0.000 0.186 174 N C 1.561 176.972 175.510 -0.165 0.000 1.019 174 N CA 1.437 54.388 53.050 -0.166 0.000 0.856 174 N CB -0.481 37.850 38.487 -0.260 0.000 0.993 174 N HN 0.456 nan 8.380 nan 0.000 0.426 175 H N -0.234 118.834 119.070 -0.004 0.000 2.395 175 H HA 0.056 4.612 4.556 0.000 0.000 0.299 175 H C 2.100 177.429 175.328 0.000 0.000 1.070 175 H CA 0.832 56.879 56.048 -0.003 0.000 1.356 175 H CB 0.058 29.817 29.762 -0.005 0.000 1.401 175 H HN -0.063 nan 8.280 nan 0.000 0.524 176 V N 0.958 120.940 119.914 0.113 0.000 2.343 176 V HA -0.253 3.867 4.120 0.000 0.000 0.247 176 V C 2.218 178.336 176.094 0.040 0.000 1.051 176 V CA 1.825 64.165 62.300 0.067 0.000 1.036 176 V CB -0.358 31.497 31.823 0.054 0.000 0.654 176 V HN 0.379 nan 8.190 nan 0.000 0.451 177 R N 0.270 120.782 120.500 0.021 0.000 2.081 177 R HA -0.120 4.220 4.340 0.000 0.000 0.235 177 R C 2.448 178.754 176.300 0.011 0.000 1.131 177 R CA 1.522 57.627 56.100 0.007 0.000 0.960 177 R CB -0.646 29.648 30.300 -0.011 0.000 0.856 177 R HN 0.531 nan 8.270 nan 0.000 0.436 178 A N 1.182 124.010 122.820 0.014 0.000 1.933 178 A HA -0.070 4.250 4.320 0.000 0.000 0.218 178 A C 2.296 179.898 177.584 0.030 0.000 1.175 178 A CA 1.650 53.699 52.037 0.021 0.000 0.628 178 A CB -0.509 18.509 19.000 0.031 0.000 0.814 178 A HN 0.398 nan 8.150 nan 0.000 0.444 179 A N -2.045 120.799 122.820 0.041 0.000 2.119 179 A HA 0.387 4.708 4.320 0.000 0.000 0.216 179 A C 1.849 179.448 177.584 0.024 0.000 1.152 179 A CA 1.387 53.444 52.037 0.034 0.000 0.708 179 A CB -0.767 18.258 19.000 0.040 0.000 0.805 179 A HN 1.929 nan 8.150 nan 0.000 0.460 180 G N -2.702 106.111 108.800 0.022 0.000 2.130 180 G HA2 0.368 4.328 3.960 0.000 0.000 0.216 180 G HA3 0.368 4.328 3.960 0.000 0.000 0.216 180 G C 0.856 175.767 174.900 0.017 0.000 0.999 180 G CA 0.276 45.386 45.100 0.016 0.000 0.686 180 G HN 2.335 nan 8.290 nan 0.000 0.515 181 G N -2.835 105.978 108.800 0.022 0.000 2.321 181 G HA2 0.379 4.339 3.960 0.000 0.000 0.339 181 G HA3 0.379 4.339 3.960 0.000 0.000 0.339 181 G C 0.508 175.424 174.900 0.028 0.000 1.518 181 G CA 0.044 45.158 45.100 0.023 0.000 0.994 181 G HN 1.125 nan 8.290 nan 0.000 0.668 182 V N 1.358 121.290 119.914 0.030 0.000 2.332 182 V HA -0.074 4.046 4.120 0.000 0.000 0.248 182 V C 3.116 179.224 176.094 0.023 0.000 1.055 182 V CA 3.489 65.808 62.300 0.032 0.000 1.038 182 V CB -1.059 30.786 31.823 0.037 0.000 0.651 182 V HN 1.349 nan 8.190 nan 0.000 0.450 183 G N -0.382 108.431 108.800 0.020 0.000 2.459 183 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 183 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 183 G C 1.501 176.408 174.900 0.012 0.000 1.183 183 G CA 1.123 46.233 45.100 0.015 0.000 0.776 183 G HN 0.547 nan 8.290 nan 0.000 0.552 184 E N 0.902 121.111 120.200 0.014 0.000 2.110 184 E HA 0.017 4.367 4.350 0.000 0.000 0.193 184 E C 2.646 179.254 176.600 0.012 0.000 0.988 184 E CA 1.535 57.942 56.400 0.012 0.000 0.804 184 E CB -0.526 29.183 29.700 0.015 0.000 0.745 184 E HN 0.307 nan 8.360 nan 0.000 0.458 185 A N -0.025 122.805 122.820 0.017 0.000 1.873 185 A HA -0.116 4.204 4.320 0.000 0.000 0.215 185 A C 2.490 180.073 177.584 -0.002 0.000 1.186 185 A CA 1.594 53.641 52.037 0.016 0.000 0.616 185 A CB -0.751 18.269 19.000 0.034 0.000 0.823 185 A HN 0.202 nan 8.150 nan 0.000 0.442 186 V N -0.069 119.845 119.914 -0.000 0.000 2.407 186 V HA -0.238 3.882 4.120 0.000 0.000 0.248 186 V C 2.637 178.725 176.094 -0.011 0.000 1.055 186 V CA 2.173 64.468 62.300 -0.009 0.000 1.049 186 V CB -0.800 31.021 31.823 -0.002 0.000 0.662 186 V HN 0.500 nan 8.190 nan 0.000 0.455 187 R N -0.378 120.119 120.500 -0.005 0.000 2.073 187 R HA -0.030 4.310 4.340 0.000 0.000 0.229 187 R C 2.565 178.860 176.300 -0.008 0.000 1.120 187 R CA 1.069 57.166 56.100 -0.005 0.000 0.967 187 R CB -0.258 30.041 30.300 -0.000 0.000 0.862 187 R HN 0.456 nan 8.270 nan 0.000 0.436 188 R N 0.201 120.697 120.500 -0.007 0.000 2.096 188 R HA -0.066 4.274 4.340 0.000 0.000 0.235 188 R C 2.255 178.544 176.300 -0.019 0.000 1.127 188 R CA 1.327 57.422 56.100 -0.008 0.000 0.968 188 R CB -0.255 30.043 30.300 -0.002 0.000 0.861 188 R HN 0.186 nan 8.270 nan 0.000 0.440 189 A N 1.675 124.478 122.820 -0.028 0.000 1.841 189 A HA -0.141 4.179 4.320 0.000 0.000 0.214 189 A C 1.844 179.403 177.584 -0.041 0.000 1.195 189 A CA 1.183 53.193 52.037 -0.045 0.000 0.611 189 A CB -0.235 18.729 19.000 -0.061 0.000 0.835 189 A HN 0.153 nan 8.150 nan 0.000 0.443 190 K N -0.034 120.347 120.400 -0.032 0.000 2.360 190 K HA -0.005 4.315 4.320 0.000 0.000 0.201 190 K C 1.976 178.563 176.600 -0.020 0.000 1.046 190 K CA 0.802 57.072 56.287 -0.028 0.000 0.945 190 K CB -0.239 32.248 32.500 -0.020 0.000 0.750 190 K HN 0.461 nan 8.250 nan 0.000 0.464 191 A N 1.976 124.786 122.820 -0.017 0.000 2.016 191 A HA -0.121 4.200 4.320 0.000 0.000 0.217 191 A C 1.597 179.174 177.584 -0.012 0.000 1.162 191 A CA 0.868 52.898 52.037 -0.012 0.000 0.662 191 A CB -0.073 18.922 19.000 -0.008 0.000 0.812 191 A HN 0.382 nan 8.150 nan 0.000 0.450 192 R N -1.765 118.724 120.500 -0.018 0.000 2.563 192 R HA 0.566 4.906 4.340 0.000 0.000 0.443 192 R C 0.088 176.372 176.300 -0.027 0.000 0.956 192 R CA 0.251 56.342 56.100 -0.015 0.000 1.141 192 R CB -0.255 30.039 30.300 -0.010 0.000 1.553 192 R HN 0.220 nan 8.270 nan 0.000 0.577 193 A N 2.421 125.216 122.820 -0.043 0.000 2.340 193 A HA 0.547 4.867 4.320 0.000 0.000 0.268 193 A C -2.139 175.384 177.584 -0.101 0.000 1.100 193 A CA -1.450 50.540 52.037 -0.078 0.000 0.803 193 A CB 0.080 19.025 19.000 -0.092 0.000 1.043 193 A HN 0.067 nan 8.150 nan 0.000 0.488 194 P HA 0.001 nan 4.420 nan 0.000 0.264 194 P C 0.586 177.689 177.300 -0.327 0.000 1.183 194 P CA 0.297 63.201 63.100 -0.326 0.000 0.763 194 P CB 0.290 31.507 31.700 -0.804 0.000 0.807 195 H N 1.972 120.913 119.070 -0.216 0.000 2.545 195 H HA -0.130 4.426 4.556 0.000 0.000 0.282 195 H C 0.800 176.091 175.328 -0.062 0.000 1.020 195 H CA 1.159 57.151 56.048 -0.094 0.000 1.243 195 H CB -0.783 28.985 29.762 0.010 0.000 1.377 195 H HN 0.604 nan 8.280 nan 0.000 0.581 196 Y N -0.163 119.852 120.300 -0.474 0.000 2.457 196 Y HA 0.498 5.048 4.550 0.000 0.000 0.263 196 Y C 0.132 175.935 175.900 -0.162 0.000 1.164 196 Y CA -0.907 56.973 58.100 -0.367 0.000 1.274 196 Y CB -0.045 38.173 38.460 -0.404 0.000 1.097 196 Y HN -0.053 nan 8.280 nan 0.000 0.523 197 L N 1.647 122.618 121.223 -0.421 0.000 2.342 197 L HA 0.503 4.843 4.340 0.000 0.000 0.271 197 L C -0.320 176.458 176.870 -0.152 0.000 1.008 197 L CA -1.180 53.515 54.840 -0.241 0.000 0.818 197 L CB 2.253 44.120 42.059 -0.320 0.000 1.296 197 L HN -0.060 nan 8.230 nan 0.000 0.427 198 K N 1.070 121.413 120.400 -0.096 0.000 2.118 198 K HA 0.441 4.761 4.320 0.000 0.000 0.267 198 K C -0.931 175.626 176.600 -0.071 0.000 0.991 198 K CA -0.688 55.555 56.287 -0.073 0.000 0.916 198 K CB 2.115 34.581 32.500 -0.058 0.000 1.041 198 K HN 0.225 nan 8.250 nan 0.000 0.455 199 V N 3.039 122.917 119.914 -0.059 0.000 2.353 199 V HA 0.090 4.210 4.120 0.000 0.000 0.264 199 V C 0.116 176.186 176.094 -0.040 0.000 1.049 199 V CA -0.282 61.984 62.300 -0.056 0.000 0.896 199 V CB 0.515 32.308 31.823 -0.051 0.000 1.025 199 V HN 0.728 nan 8.190 nan 0.000 0.475 200 E N 4.050 124.229 120.200 -0.036 0.000 2.214 200 E HA 0.683 5.033 4.350 0.000 0.000 0.274 200 E C -1.454 175.136 176.600 -0.017 0.000 0.977 200 E CA -0.494 55.895 56.400 -0.018 0.000 0.827 200 E CB 2.242 31.944 29.700 0.004 0.000 1.130 200 E HN 0.454 nan 8.360 nan 0.000 0.394 201 V N 3.362 123.273 119.914 -0.005 0.000 2.841 201 V HA 0.340 4.461 4.120 0.000 0.000 0.310 201 V C -1.368 174.735 176.094 0.015 0.000 1.090 201 V CA -0.556 61.746 62.300 0.005 0.000 0.930 201 V CB 2.056 33.883 31.823 0.007 0.000 1.014 201 V HN 0.812 nan 8.190 nan 0.000 0.425 202 E N 4.071 124.290 120.200 0.031 0.000 2.249 202 E HA 0.587 4.938 4.350 0.000 0.000 0.280 202 E C -0.865 175.771 176.600 0.061 0.000 1.016 202 E CA -0.476 55.946 56.400 0.038 0.000 0.830 202 E CB 2.072 31.799 29.700 0.044 0.000 1.081 202 E HN 0.712 nan 8.360 nan 0.000 0.395 203 V N 0.270 120.234 119.914 0.084 0.000 2.823 203 V HA 0.501 4.621 4.120 0.000 0.000 0.312 203 V C 0.098 176.383 176.094 0.317 0.000 1.072 203 V CA -0.934 61.459 62.300 0.156 0.000 0.937 203 V CB 1.978 33.890 31.823 0.148 0.000 1.013 203 V HN 0.697 nan 8.190 nan 0.000 0.430 204 R N 1.743 122.409 120.500 0.276 0.000 2.508 204 R HA 0.448 4.788 4.340 0.000 0.000 0.300 204 R C 0.280 176.556 176.300 -0.040 0.000 0.970 204 R CA 0.584 56.824 56.100 0.234 0.000 1.102 204 R CB 0.922 31.273 30.300 0.085 0.000 1.246 204 R HN 0.989 nan 8.270 nan 0.000 0.539 205 S N -1.681 114.040 115.700 0.035 0.000 2.588 205 S HA 0.275 4.745 4.470 0.000 0.000 0.269 205 S C 0.471 175.126 174.600 0.092 0.000 1.157 205 S CA -0.899 57.193 58.200 -0.180 0.000 0.824 205 S CB 1.059 64.202 63.200 -0.094 0.000 1.126 205 S HN 0.005 nan 8.310 nan 0.000 0.464 206 L N 0.752 121.987 121.223 0.020 0.000 2.191 206 L HA -0.066 4.274 4.340 0.000 0.000 0.212 206 L C 2.257 179.186 176.870 0.099 0.000 1.103 206 L CA 1.425 56.350 54.840 0.142 0.000 0.769 206 L CB -0.626 41.482 42.059 0.083 0.000 0.908 206 L HN 0.751 nan 8.230 nan 0.000 0.438 207 E N 0.103 120.335 120.200 0.054 0.000 2.072 207 E HA -0.177 4.174 4.350 0.000 0.000 0.190 207 E C 2.023 178.657 176.600 0.057 0.000 0.982 207 E CA 0.915 57.341 56.400 0.042 0.000 0.803 207 E CB -0.084 29.628 29.700 0.020 0.000 0.755 207 E HN 0.439 nan 8.360 nan 0.000 0.453 208 E N 0.367 120.612 120.200 0.075 0.000 2.150 208 E HA -0.158 4.192 4.350 0.000 0.000 0.193 208 E C 2.011 178.664 176.600 0.090 0.000 0.985 208 E CA 0.560 57.008 56.400 0.079 0.000 0.814 208 E CB -0.111 29.646 29.700 0.095 0.000 0.752 208 E HN 0.120 nan 8.360 nan 0.000 0.466 209 L N 1.813 123.113 121.223 0.129 0.000 2.012 209 L HA -0.201 4.139 4.340 0.000 0.000 0.210 209 L C 2.029 178.936 176.870 0.062 0.000 1.073 209 L CA 1.863 56.764 54.840 0.102 0.000 0.748 209 L CB -0.289 41.854 42.059 0.141 0.000 0.891 209 L HN -0.059 nan 8.230 nan 0.000 0.431 210 E N 0.068 120.304 120.200 0.061 0.000 2.077 210 E HA -0.232 4.119 4.350 0.000 0.000 0.193 210 E C 2.127 178.747 176.600 0.032 0.000 0.989 210 E CA 1.468 57.892 56.400 0.041 0.000 0.800 210 E CB -0.215 29.508 29.700 0.037 0.000 0.746 210 E HN 0.670 nan 8.360 nan 0.000 0.452 211 E N 0.564 120.785 120.200 0.035 0.000 2.058 211 E HA -0.173 4.178 4.350 0.000 0.000 0.194 211 E C 2.054 178.668 176.600 0.024 0.000 0.997 211 E CA 1.066 57.482 56.400 0.028 0.000 0.801 211 E CB -0.110 29.609 29.700 0.031 0.000 0.746 211 E HN 0.196 nan 8.360 nan 0.000 0.450 212 A N 1.256 124.093 122.820 0.028 0.000 1.877 212 A HA -0.176 4.144 4.320 0.000 0.000 0.216 212 A C 2.220 179.813 177.584 0.014 0.000 1.186 212 A CA 1.162 53.211 52.037 0.020 0.000 0.620 212 A CB -0.711 18.302 19.000 0.022 0.000 0.822 212 A HN 0.137 nan 8.150 nan 0.000 0.443 213 L N -0.990 120.242 121.223 0.016 0.000 2.083 213 L HA -0.181 4.159 4.340 0.000 0.000 0.209 213 L C 2.653 179.529 176.870 0.011 0.000 1.083 213 L CA 1.696 56.543 54.840 0.012 0.000 0.752 213 L CB -0.378 41.689 42.059 0.014 0.000 0.899 213 L HN 0.482 nan 8.230 nan 0.000 0.433 214 E N 0.499 120.707 120.200 0.013 0.000 2.152 214 E HA -0.142 4.208 4.350 0.000 0.000 0.192 214 E C 1.991 178.596 176.600 0.009 0.000 0.983 214 E CA 1.255 57.661 56.400 0.011 0.000 0.818 214 E CB -0.004 29.703 29.700 0.013 0.000 0.758 214 E HN 0.349 nan 8.360 nan 0.000 0.467 215 A N -0.560 122.265 122.820 0.009 0.000 2.169 215 A HA 0.339 4.659 4.320 0.000 0.000 0.212 215 A C 1.704 179.289 177.584 0.002 0.000 1.153 215 A CA 0.923 52.964 52.037 0.006 0.000 0.756 215 A CB -0.485 18.519 19.000 0.007 0.000 0.813 215 A HN 0.517 nan 8.150 nan 0.000 0.471 216 G N -1.849 106.953 108.800 0.003 0.000 2.131 216 G HA2 0.173 4.133 3.960 0.000 0.000 0.201 216 G HA3 0.173 4.133 3.960 0.000 0.000 0.201 216 G C 0.336 175.234 174.900 -0.004 0.000 1.000 216 G CA 0.142 45.242 45.100 -0.000 0.000 0.680 216 G HN 1.520 nan 8.290 nan 0.000 0.514 217 A N -0.050 122.768 122.820 -0.003 0.000 2.531 217 A HA 0.483 4.803 4.320 0.000 0.000 0.236 217 A C 1.272 178.851 177.584 -0.008 0.000 1.062 217 A CA 0.988 53.020 52.037 -0.008 0.000 0.760 217 A CB 0.326 19.324 19.000 -0.004 0.000 0.995 217 A HN 0.250 nan 8.150 nan 0.000 0.501 218 D N 0.641 121.033 120.400 -0.014 0.000 2.249 218 D HA 0.148 4.788 4.640 0.000 0.000 0.205 218 D C 0.166 176.460 176.300 -0.009 0.000 0.962 218 D CA 1.137 55.130 54.000 -0.013 0.000 0.860 218 D CB 0.071 40.858 40.800 -0.022 0.000 0.955 218 D HN 0.465 nan 8.370 nan 0.000 0.505 219 L N 0.504 121.720 121.223 -0.012 0.000 2.445 219 L HA 0.481 4.821 4.340 0.000 0.000 0.262 219 L C -0.944 175.922 176.870 -0.005 0.000 0.974 219 L CA -0.633 54.203 54.840 -0.007 0.000 0.822 219 L CB 3.052 45.096 42.059 -0.025 0.000 1.339 219 L HN -0.297 nan 8.230 nan 0.000 0.409 220 I N 3.217 123.785 120.570 -0.004 0.000 2.466 220 I HA 0.410 4.580 4.170 0.000 0.000 0.289 220 I C -0.932 175.167 176.117 -0.030 0.000 1.026 220 I CA -0.486 60.803 61.300 -0.017 0.000 1.078 220 I CB 2.560 40.542 38.000 -0.030 0.000 1.249 220 I HN 0.396 nan 8.210 nan 0.000 0.429 221 L N 7.182 128.388 121.223 -0.029 0.000 2.272 221 L HA 0.515 4.855 4.340 0.000 0.000 0.289 221 L C -0.880 175.932 176.870 -0.098 0.000 1.032 221 L CA -0.586 54.232 54.840 -0.036 0.000 0.810 221 L CB 0.906 42.967 42.059 0.004 0.000 1.205 221 L HN 0.531 nan 8.230 nan 0.000 0.422 222 L N 4.782 125.883 121.223 -0.203 0.000 2.312 222 L HA 0.246 4.586 4.340 0.000 0.000 0.287 222 L C -0.384 176.423 176.870 -0.105 0.000 1.091 222 L CA -0.363 54.207 54.840 -0.449 0.000 0.846 222 L CB 0.496 42.055 42.059 -0.834 0.000 1.219 222 L HN 0.579 nan 8.230 nan 0.000 0.439 223 D N 4.621 125.085 120.400 0.107 0.000 2.339 223 D HA 0.050 4.690 4.640 0.000 0.000 0.241 223 D C 0.471 176.935 176.300 0.273 0.000 1.183 223 D CA 0.054 54.153 54.000 0.164 0.000 0.859 223 D CB 0.361 41.235 40.800 0.123 0.000 1.067 223 D HN 0.370 nan 8.370 nan 0.000 0.484 224 N N 3.033 121.851 118.700 0.197 0.000 2.725 224 N HA -0.236 4.504 4.740 0.000 0.000 0.251 224 N C -0.951 174.696 175.510 0.228 0.000 1.031 224 N CA 0.491 53.642 53.050 0.167 0.000 0.720 224 N CB -1.170 37.373 38.487 0.093 0.000 0.930 224 N HN 0.328 nan 8.380 nan 0.000 0.543 225 F N 0.939 120.899 119.950 0.016 0.000 2.412 225 F HA 0.335 4.862 4.527 0.000 0.000 0.348 225 F C -1.152 174.656 175.800 0.015 0.000 1.102 225 F CA -1.811 56.198 58.000 0.015 0.000 1.196 225 F CB 0.271 39.281 39.000 0.017 0.000 1.144 225 F HN -0.017 nan 8.300 nan 0.000 0.541 226 P HA 0.019 nan 4.420 nan 0.000 0.272 226 P C 0.770 178.133 177.300 0.105 0.000 1.230 226 P CA -0.384 62.752 63.100 0.061 0.000 0.788 226 P CB 0.648 32.347 31.700 -0.001 0.000 0.949 227 L N 2.007 123.275 121.223 0.076 0.000 2.042 227 L HA -0.225 4.116 4.340 0.000 0.000 0.210 227 L C 1.728 178.642 176.870 0.073 0.000 1.076 227 L CA 2.107 56.991 54.840 0.074 0.000 0.749 227 L CB -1.077 41.010 42.059 0.047 0.000 0.893 227 L HN 0.319 nan 8.230 nan 0.000 0.432 228 E N -0.160 120.073 120.200 0.055 0.000 2.077 228 E HA -0.143 4.208 4.350 0.000 0.000 0.193 228 E C 2.219 178.863 176.600 0.072 0.000 0.989 228 E CA 1.447 57.876 56.400 0.048 0.000 0.800 228 E CB -0.554 29.162 29.700 0.026 0.000 0.746 228 E HN 0.621 nan 8.360 nan 0.000 0.452 229 A N 0.543 123.418 122.820 0.092 0.000 1.968 229 A HA -0.064 4.256 4.320 0.000 0.000 0.217 229 A C 2.155 179.932 177.584 0.321 0.000 1.169 229 A CA 0.817 52.946 52.037 0.153 0.000 0.638 229 A CB -0.561 18.451 19.000 0.019 0.000 0.812 229 A HN 0.286 nan 8.150 nan 0.000 0.446 230 L N -0.727 120.673 121.223 0.295 0.000 2.056 230 L HA -0.173 4.167 4.340 0.000 0.000 0.207 230 L C 2.740 179.667 176.870 0.094 0.000 1.078 230 L CA 1.421 56.376 54.840 0.193 0.000 0.749 230 L CB -0.255 41.882 42.059 0.130 0.000 0.901 230 L HN 0.342 nan 8.230 nan 0.000 0.433 231 R N -0.507 120.041 120.500 0.081 0.000 2.081 231 R HA -0.224 4.116 4.340 0.000 0.000 0.235 231 R C 2.188 178.518 176.300 0.050 0.000 1.131 231 R CA 1.564 57.694 56.100 0.049 0.000 0.960 231 R CB -0.302 30.022 30.300 0.040 0.000 0.856 231 R HN 0.293 nan 8.270 nan 0.000 0.436 232 E N 0.953 121.196 120.200 0.072 0.000 2.106 232 E HA -0.116 4.235 4.350 0.000 0.000 0.192 232 E C 1.751 178.395 176.600 0.074 0.000 0.984 232 E CA 1.540 57.981 56.400 0.068 0.000 0.806 232 E CB -0.132 29.613 29.700 0.075 0.000 0.750 232 E HN 0.321 nan 8.360 nan 0.000 0.458 233 A N 0.004 122.884 122.820 0.101 0.000 1.902 233 A HA -0.121 4.200 4.320 0.000 0.000 0.217 233 A C 2.509 180.101 177.584 0.014 0.000 1.181 233 A CA 1.588 53.664 52.037 0.066 0.000 0.623 233 A CB -0.797 18.211 19.000 0.013 0.000 0.818 233 A HN 0.187 nan 8.150 nan 0.000 0.443 234 V N 0.156 120.073 119.914 0.004 0.000 2.332 234 V HA -0.277 3.843 4.120 0.000 0.000 0.248 234 V C 2.667 178.762 176.094 0.002 0.000 1.055 234 V CA 2.358 64.654 62.300 -0.008 0.000 1.038 234 V CB -0.818 31.000 31.823 -0.009 0.000 0.651 234 V HN 0.655 nan 8.190 nan 0.000 0.450 235 R N -0.020 120.487 120.500 0.012 0.000 2.073 235 R HA -0.164 4.176 4.340 0.000 0.000 0.234 235 R C 2.592 178.900 176.300 0.013 0.000 1.134 235 R CA 1.733 57.840 56.100 0.012 0.000 0.952 235 R CB -0.194 30.116 30.300 0.018 0.000 0.850 235 R HN 0.442 nan 8.270 nan 0.000 0.433 236 R N -0.248 120.264 120.500 0.021 0.000 2.081 236 R HA -0.090 4.250 4.340 0.000 0.000 0.235 236 R C 2.275 178.584 176.300 0.014 0.000 1.131 236 R CA 1.594 57.707 56.100 0.021 0.000 0.960 236 R CB -0.345 29.975 30.300 0.033 0.000 0.856 236 R HN 0.133 nan 8.270 nan 0.000 0.436 237 V N 0.299 120.219 119.914 0.009 0.000 2.626 237 V HA -0.064 4.057 4.120 0.000 0.000 0.252 237 V C 1.438 177.532 176.094 0.001 0.000 1.067 237 V CA 1.417 63.718 62.300 0.002 0.000 1.081 237 V CB -0.925 30.893 31.823 -0.007 0.000 0.686 237 V HN 0.715 nan 8.190 nan 0.000 0.468 238 G N 0.252 109.052 108.800 -0.000 0.000 2.390 238 G HA2 -0.109 3.851 3.960 0.000 0.000 0.299 238 G HA3 -0.109 3.851 3.960 0.000 0.000 0.299 238 G C 1.050 175.947 174.900 -0.005 0.000 1.002 238 G CA 0.609 45.708 45.100 -0.002 0.000 0.979 238 G HN 1.640 nan 8.290 nan 0.000 0.513 239 G N -1.350 107.445 108.800 -0.008 0.000 2.155 239 G HA2 -0.383 3.577 3.960 0.000 0.000 0.257 239 G HA3 -0.383 3.577 3.960 0.000 0.000 0.257 239 G C 1.262 176.160 174.900 -0.004 0.000 0.983 239 G CA 1.359 46.453 45.100 -0.010 0.000 0.676 239 G HN 0.892 nan 8.290 nan 0.000 0.528 240 R N -0.615 119.884 120.500 -0.002 0.000 2.092 240 R HA 0.229 4.569 4.340 0.000 0.000 0.231 240 R C 1.406 177.708 176.300 0.004 0.000 1.119 240 R CA 1.777 57.878 56.100 0.001 0.000 0.970 240 R CB -0.031 30.270 30.300 0.003 0.000 0.864 240 R HN 0.976 nan 8.270 nan 0.000 0.440 241 V N -2.411 117.505 119.914 0.004 0.000 2.925 241 V HA 0.514 4.634 4.120 0.000 0.000 0.311 241 V C -2.873 173.231 176.094 0.016 0.000 1.104 241 V CA -3.159 59.147 62.300 0.009 0.000 0.954 241 V CB 2.269 34.096 31.823 0.006 0.000 1.022 241 V HN -0.150 nan 8.190 nan 0.000 0.427 242 P HA 0.418 nan 4.420 nan 0.000 0.268 242 P C -0.922 176.420 177.300 0.070 0.000 1.205 242 P CA 0.101 63.247 63.100 0.077 0.000 0.771 242 P CB 0.424 32.226 31.700 0.171 0.000 0.858 243 L N 2.386 123.643 121.223 0.057 0.000 2.341 243 L HA 0.466 4.806 4.340 0.000 0.000 0.278 243 L C 0.494 177.414 176.870 0.082 0.000 1.005 243 L CA -0.547 54.307 54.840 0.025 0.000 0.818 243 L CB 1.735 43.771 42.059 -0.039 0.000 1.259 243 L HN 0.360 nan 8.230 nan 0.000 0.418 244 E N 2.344 122.584 120.200 0.067 0.000 2.183 244 E HA 0.706 5.056 4.350 0.000 0.000 0.271 244 E C -1.316 175.294 176.600 0.016 0.000 0.919 244 E CA -0.681 55.782 56.400 0.104 0.000 0.781 244 E CB 2.084 31.846 29.700 0.104 0.000 1.140 244 E HN 0.671 nan 8.360 nan 0.000 0.402 245 A N 3.058 125.896 122.820 0.030 0.000 2.330 245 A HA 0.688 5.009 4.320 0.000 0.000 0.327 245 A C -0.723 176.880 177.584 0.031 0.000 1.155 245 A CA -0.440 51.596 52.037 -0.002 0.000 0.803 245 A CB 1.841 20.842 19.000 0.002 0.000 1.208 245 A HN 0.474 nan 8.150 nan 0.000 0.477 246 S N 0.203 115.920 115.700 0.028 0.000 2.643 246 S HA 0.800 5.270 4.470 0.000 0.000 0.270 246 S C -0.531 174.094 174.600 0.042 0.000 1.166 246 S CA 0.510 58.729 58.200 0.032 0.000 0.815 246 S CB 1.502 64.711 63.200 0.015 0.000 1.139 246 S HN 2.726 nan 8.310 nan 0.000 0.472 247 G N 2.695 111.514 108.800 0.031 0.000 3.445 247 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 247 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 247 G C -0.300 174.627 174.900 0.045 0.000 1.113 247 G CA -0.249 44.872 45.100 0.035 0.000 0.974 247 G HN 1.186 nan 8.290 nan 0.000 0.492 248 N N -0.127 118.594 118.700 0.035 0.000 2.716 248 N HA -0.159 4.581 4.740 0.000 0.000 0.250 248 N C 0.841 176.394 175.510 0.071 0.000 1.033 248 N CA 1.428 54.507 53.050 0.048 0.000 0.727 248 N CB -0.419 38.094 38.487 0.043 0.000 0.950 248 N HN 0.657 nan 8.380 nan 0.000 0.541 249 M N 0.608 120.258 119.600 0.082 0.000 2.228 249 M HA 0.121 4.602 4.480 0.000 0.000 0.351 249 M C 1.339 177.761 176.300 0.202 0.000 1.233 249 M CA 0.566 55.946 55.300 0.134 0.000 1.129 249 M CB 0.659 33.338 32.600 0.132 0.000 1.604 249 M HN 0.317 nan 8.290 nan 0.000 0.457 250 T N -0.598 114.074 114.554 0.198 0.000 2.888 250 T HA 0.599 4.949 4.350 0.000 0.000 0.288 250 T C 1.224 175.942 174.700 0.031 0.000 1.063 250 T CA -1.024 61.167 62.100 0.152 0.000 1.010 250 T CB 1.310 70.212 68.868 0.057 0.000 1.214 250 T HN 0.548 nan 8.240 nan 0.000 0.533 251 L N 0.248 121.308 121.223 -0.272 0.000 2.012 251 L HA -0.086 4.254 4.340 0.000 0.000 0.210 251 L C 3.009 179.758 176.870 -0.201 0.000 1.073 251 L CA 2.022 56.550 54.840 -0.520 0.000 0.748 251 L CB -0.503 41.273 42.059 -0.473 0.000 0.891 251 L HN 0.909 nan 8.230 nan 0.000 0.431 252 E N 0.139 120.274 120.200 -0.107 0.000 2.077 252 E HA -0.242 4.108 4.350 0.000 0.000 0.193 252 E C 2.351 178.944 176.600 -0.011 0.000 0.989 252 E CA 1.180 57.550 56.400 -0.050 0.000 0.800 252 E CB 0.110 29.791 29.700 -0.031 0.000 0.746 252 E HN 0.370 nan 8.360 nan 0.000 0.452 253 R N -0.206 120.303 120.500 0.016 0.000 2.090 253 R HA -0.032 4.308 4.340 0.000 0.000 0.228 253 R C 2.382 178.721 176.300 0.064 0.000 1.110 253 R CA 0.951 57.080 56.100 0.047 0.000 0.973 253 R CB -0.185 30.156 30.300 0.067 0.000 0.869 253 R HN 0.146 nan 8.270 nan 0.000 0.440 254 A N 1.485 124.360 122.820 0.092 0.000 1.898 254 A HA -0.196 4.124 4.320 0.000 0.000 0.216 254 A C 2.052 179.675 177.584 0.065 0.000 1.181 254 A CA 1.398 53.510 52.037 0.125 0.000 0.620 254 A CB -0.322 18.840 19.000 0.271 0.000 0.819 254 A HN 0.205 nan 8.150 nan 0.000 0.442 255 K N -0.285 120.129 120.400 0.023 0.000 2.026 255 K HA -0.092 4.228 4.320 0.000 0.000 0.208 255 K C 2.180 178.785 176.600 0.009 0.000 1.048 255 K CA 1.266 57.555 56.287 0.004 0.000 0.929 255 K CB -0.350 32.136 32.500 -0.024 0.000 0.713 255 K HN 0.349 nan 8.250 nan 0.000 0.439 256 A N 1.108 123.936 122.820 0.012 0.000 1.877 256 A HA -0.133 4.187 4.320 0.000 0.000 0.216 256 A C 2.358 179.954 177.584 0.020 0.000 1.186 256 A CA 2.006 54.052 52.037 0.015 0.000 0.620 256 A CB -0.964 18.048 19.000 0.020 0.000 0.822 256 A HN 0.500 nan 8.150 nan 0.000 0.443 257 A N -0.212 122.626 122.820 0.029 0.000 1.908 257 A HA 0.107 4.427 4.320 0.000 0.000 0.218 257 A C 2.502 180.092 177.584 0.010 0.000 1.181 257 A CA 2.294 54.346 52.037 0.026 0.000 0.627 257 A CB -1.008 18.014 19.000 0.037 0.000 0.818 257 A HN 1.087 nan 8.150 nan 0.000 0.445 258 A N -0.117 122.709 122.820 0.010 0.000 1.873 258 A HA -0.160 4.160 4.320 0.000 0.000 0.215 258 A C 1.898 179.475 177.584 -0.012 0.000 1.186 258 A CA 1.579 53.612 52.037 -0.006 0.000 0.616 258 A CB -0.553 18.447 19.000 0.001 0.000 0.823 258 A HN 0.638 nan 8.150 nan 0.000 0.442 259 E N -0.127 120.070 120.200 -0.005 0.000 2.150 259 E HA -0.062 4.288 4.350 0.000 0.000 0.193 259 E C 2.111 178.708 176.600 -0.005 0.000 0.985 259 E CA 0.766 57.162 56.400 -0.006 0.000 0.814 259 E CB -0.268 29.430 29.700 -0.003 0.000 0.752 259 E HN 0.619 nan 8.360 nan 0.000 0.466 260 A N 0.458 123.278 122.820 -0.001 0.000 2.067 260 A HA 0.070 4.390 4.320 0.000 0.000 0.219 260 A C 1.900 179.479 177.584 -0.008 0.000 1.158 260 A CA 1.307 53.346 52.037 0.002 0.000 0.661 260 A CB -0.261 18.747 19.000 0.013 0.000 0.801 260 A HN 0.385 nan 8.150 nan 0.000 0.452 261 G N -1.733 107.055 108.800 -0.018 0.000 2.175 261 G HA2 -0.034 3.927 3.960 0.000 0.000 0.182 261 G HA3 -0.034 3.927 3.960 0.000 0.000 0.182 261 G C 0.335 175.207 174.900 -0.047 0.000 1.003 261 G CA 0.261 45.342 45.100 -0.031 0.000 0.666 261 G HN 1.579 nan 8.290 nan 0.000 0.506 262 V N -1.913 117.973 119.914 -0.047 0.000 3.185 262 V HA 0.533 4.654 4.120 0.000 0.000 0.305 262 V C 1.063 177.090 176.094 -0.111 0.000 1.090 262 V CA 0.687 62.951 62.300 -0.060 0.000 1.107 262 V CB 1.177 32.977 31.823 -0.038 0.000 1.061 262 V HN 0.096 nan 8.190 nan 0.000 0.480 263 D N 0.183 120.487 120.400 -0.161 0.000 2.301 263 D HA 0.128 4.768 4.640 0.000 0.000 0.206 263 D C -0.376 175.513 176.300 -0.685 0.000 0.979 263 D CA 1.451 55.199 54.000 -0.419 0.000 0.874 263 D CB 0.335 40.859 40.800 -0.459 0.000 0.968 263 D HN 0.686 nan 8.370 nan 0.000 0.510 264 Y N -0.399 119.887 120.300 -0.024 0.000 2.534 264 Y HA 0.404 4.954 4.550 0.000 0.000 0.345 264 Y C -0.453 175.444 175.900 -0.005 0.000 1.031 264 Y CA -1.004 57.085 58.100 -0.018 0.000 1.022 264 Y CB 2.347 40.787 38.460 -0.033 0.000 1.292 264 Y HN -0.421 nan 8.280 nan 0.000 0.459 265 V N 2.427 122.443 119.914 0.171 0.000 2.447 265 V HA 0.386 4.506 4.120 0.000 0.000 0.292 265 V C -0.798 175.349 176.094 0.088 0.000 1.021 265 V CA -0.981 61.384 62.300 0.109 0.000 0.850 265 V CB 1.520 33.401 31.823 0.097 0.000 1.005 265 V HN 0.812 nan 8.190 nan 0.000 0.426 266 S N 4.296 120.038 115.700 0.071 0.000 2.499 266 S HA 0.747 5.217 4.470 0.000 0.000 0.279 266 S C -0.552 174.033 174.600 -0.025 0.000 1.219 266 S CA -0.694 57.528 58.200 0.035 0.000 1.062 266 S CB 1.683 64.923 63.200 0.066 0.000 0.978 266 S HN 0.413 nan 8.310 nan 0.000 0.489 267 V N 3.492 123.349 119.914 -0.095 0.000 2.376 267 V HA 0.485 4.605 4.120 0.000 0.000 0.287 267 V C 1.383 177.389 176.094 -0.146 0.000 1.015 267 V CA -0.502 61.694 62.300 -0.173 0.000 0.834 267 V CB 0.876 32.424 31.823 -0.460 0.000 1.001 267 V HN 1.100 nan 8.190 nan 0.000 0.428 268 G N 3.387 112.133 108.800 -0.089 0.000 2.422 268 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 268 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 268 G C 1.566 176.457 174.900 -0.016 0.000 1.140 268 G CA 1.093 46.155 45.100 -0.064 0.000 0.775 268 G HN 0.869 nan 8.290 nan 0.000 0.545 269 A N 0.838 123.644 122.820 -0.023 0.000 2.024 269 A HA 0.012 4.333 4.320 0.000 0.000 0.220 269 A C 2.369 179.939 177.584 -0.023 0.000 1.164 269 A CA 1.232 53.281 52.037 0.020 0.000 0.643 269 A CB -0.363 18.668 19.000 0.052 0.000 0.806 269 A HN 0.389 nan 8.150 nan 0.000 0.451 270 L N -0.528 120.623 121.223 -0.119 0.000 2.129 270 L HA -0.191 4.149 4.340 0.000 0.000 0.212 270 L C 2.518 179.365 176.870 -0.038 0.000 1.087 270 L CA 1.935 56.713 54.840 -0.103 0.000 0.757 270 L CB -0.699 41.269 42.059 -0.152 0.000 0.896 270 L HN 0.703 nan 8.230 nan 0.000 0.434 271 T N -7.436 107.108 114.554 -0.016 0.000 2.975 271 T HA 0.005 4.355 4.350 0.000 0.000 0.261 271 T C 1.411 176.135 174.700 0.040 0.000 0.984 271 T CA -0.109 61.992 62.100 0.001 0.000 0.911 271 T CB -0.023 68.840 68.868 -0.008 0.000 1.127 271 T HN 0.224 nan 8.240 nan 0.000 0.514 272 H N 2.392 121.435 119.070 -0.044 0.000 2.520 272 H HA 0.353 4.909 4.556 0.000 0.000 0.279 272 H C 1.054 176.368 175.328 -0.023 0.000 0.990 272 H CA 1.101 57.128 56.048 -0.034 0.000 1.288 272 H CB 0.550 30.291 29.762 -0.034 0.000 1.446 272 H HN 0.424 nan 8.280 nan 0.000 0.538 273 S N -0.684 114.986 115.700 -0.049 0.000 2.828 273 S HA 0.578 5.048 4.470 0.000 0.000 0.240 273 S C -0.225 174.361 174.600 -0.025 0.000 0.912 273 S CA -0.293 57.857 58.200 -0.084 0.000 1.100 273 S CB 0.020 63.203 63.200 -0.028 0.000 1.271 273 S HN 0.451 nan 8.310 nan 0.000 0.476 274 A N 2.663 125.468 122.820 -0.025 0.000 2.260 274 A HA 0.613 4.933 4.320 0.000 0.000 0.308 274 A C 0.331 177.904 177.584 -0.018 0.000 1.254 274 A CA -0.819 51.216 52.037 -0.004 0.000 0.874 274 A CB 0.375 19.375 19.000 -0.001 0.000 1.153 274 A HN 0.700 nan 8.150 nan 0.000 0.527 275 K N 2.596 122.991 120.400 -0.008 0.000 2.350 275 K HA 0.556 4.876 4.320 0.000 0.000 0.279 275 K C 0.233 176.826 176.600 -0.012 0.000 1.027 275 K CA 0.010 56.288 56.287 -0.015 0.000 0.969 275 K CB 0.873 33.369 32.500 -0.007 0.000 0.954 275 K HN 0.618 nan 8.250 nan 0.000 0.474 276 A N 3.447 126.255 122.820 -0.021 0.000 2.466 276 A HA 0.144 4.464 4.320 0.000 0.000 0.238 276 A C -0.310 177.270 177.584 -0.007 0.000 1.074 276 A CA -0.641 51.385 52.037 -0.018 0.000 0.774 276 A CB 0.136 19.119 19.000 -0.028 0.000 1.015 276 A HN 0.730 nan 8.150 nan 0.000 0.498 277 L N 1.372 122.595 121.223 0.000 0.000 2.331 277 L HA 0.283 4.623 4.340 0.000 0.000 0.278 277 L C -0.045 176.830 176.870 0.008 0.000 1.106 277 L CA -0.139 54.706 54.840 0.008 0.000 0.824 277 L CB 0.820 42.889 42.059 0.017 0.000 1.142 277 L HN 0.694 nan 8.230 nan 0.000 0.443 278 D N 5.239 125.645 120.400 0.009 0.000 2.358 278 D HA 0.333 4.973 4.640 0.000 0.000 0.258 278 D C -0.935 175.375 176.300 0.017 0.000 1.223 278 D CA 0.358 54.363 54.000 0.009 0.000 0.886 278 D CB 0.172 40.976 40.800 0.007 0.000 1.120 278 D HN 0.461 nan 8.370 nan 0.000 0.482 279 L N 2.079 123.315 121.223 0.022 0.000 2.393 279 L HA 0.565 4.906 4.340 0.000 0.000 0.260 279 L C -0.030 176.862 176.870 0.037 0.000 1.002 279 L CA -0.892 53.969 54.840 0.034 0.000 0.818 279 L CB 2.172 44.260 42.059 0.048 0.000 1.369 279 L HN 0.408 nan 8.230 nan 0.000 0.412 280 S N 1.106 116.832 115.700 0.043 0.000 2.618 280 S HA 0.791 5.261 4.470 0.000 0.000 0.277 280 S C -1.300 173.336 174.600 0.060 0.000 1.138 280 S CA -0.819 57.408 58.200 0.045 0.000 0.844 280 S CB 2.277 65.495 63.200 0.031 0.000 1.127 280 S HN 0.626 nan 8.310 nan 0.000 0.474 281 L N 1.693 122.956 121.223 0.067 0.000 2.376 281 L HA 0.785 5.125 4.340 0.000 0.000 0.275 281 L C -1.907 174.992 176.870 0.048 0.000 0.987 281 L CA -0.953 53.932 54.840 0.076 0.000 0.828 281 L CB 1.521 43.661 42.059 0.136 0.000 1.249 281 L HN 0.813 nan 8.230 nan 0.000 0.409 282 L N 5.732 126.971 121.223 0.026 0.000 2.356 282 L HA 0.540 4.880 4.340 0.000 0.000 0.277 282 L C -0.777 176.095 176.870 0.003 0.000 0.996 282 L CA -0.330 54.519 54.840 0.015 0.000 0.822 282 L CB 1.976 44.040 42.059 0.008 0.000 1.256 282 L HN 0.371 nan 8.230 nan 0.000 0.413 283 V N 5.631 125.549 119.914 0.006 0.000 2.637 283 V HA 0.140 4.260 4.120 0.000 0.000 0.296 283 V C 0.161 176.250 176.094 -0.008 0.000 1.046 283 V CA -0.413 61.885 62.300 -0.003 0.000 1.066 283 V CB 1.378 33.204 31.823 0.005 0.000 0.968 283 V HN 0.528 nan 8.190 nan 0.000 0.483 284 V N 7.020 126.924 119.914 -0.017 0.000 2.470 284 V HA 0.181 4.301 4.120 0.000 0.000 0.276 284 V C 0.893 176.980 176.094 -0.011 0.000 1.040 284 V CA -0.427 61.863 62.300 -0.017 0.000 1.008 284 V CB 0.448 32.256 31.823 -0.024 0.000 0.990 284 V HN 0.790 nan 8.190 nan 0.000 0.477 285 R N 5.081 125.576 120.500 -0.008 0.000 2.501 285 R HA 0.091 4.431 4.340 0.000 0.000 0.319 285 R C -1.748 174.549 176.300 -0.006 0.000 0.913 285 R CA -0.853 55.245 56.100 -0.005 0.000 1.104 285 R CB -0.297 30.000 30.300 -0.004 0.000 0.901 285 R HN 0.583 nan 8.270 nan 0.000 0.407 286 P HA 0.000 nan 4.420 nan 0.000 0.216 286 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 286 P CB 0.000 31.699 31.700 -0.002 0.000 0.726