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 2zsf_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.594 176.600 -0.009 0.000 1.382 6 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 6 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 7 P HA 0.032 nan 4.420 nan 0.000 0.268 7 P C -0.747 176.536 177.300 -0.029 0.000 1.189 7 P CA -0.063 63.024 63.100 -0.022 0.000 0.771 7 P CB 0.943 32.627 31.700 -0.027 0.000 0.822 8 S N 0.656 116.334 115.700 -0.037 0.000 2.541 8 S HA 0.501 4.970 4.470 -0.001 0.000 0.271 8 S C -2.292 172.235 174.600 -0.123 0.000 1.133 8 S CA -1.147 57.017 58.200 -0.059 0.000 0.876 8 S CB 1.666 64.877 63.200 0.018 0.000 1.105 8 S HN 0.186 nan 8.310 nan 0.000 0.470 9 P HA 0.163 nan 4.420 nan 0.000 0.227 9 P C -0.690 176.441 177.300 -0.281 0.000 1.161 9 P CA 0.750 63.633 63.100 -0.363 0.000 0.788 9 P CB -0.032 31.305 31.700 -0.604 0.000 0.822 10 Y N -1.530 118.773 120.300 0.004 0.000 2.458 10 Y HA 0.505 5.055 4.550 -0.001 0.000 0.322 10 Y C 0.339 176.251 175.900 0.020 0.000 1.259 10 Y CA -1.335 56.777 58.100 0.019 0.000 1.302 10 Y CB 1.114 39.577 38.460 0.005 0.000 1.314 10 Y HN -0.418 nan 8.280 nan 0.000 0.509 11 V N 1.462 121.521 119.914 0.241 0.000 2.655 11 V HA 0.366 4.485 4.120 -0.001 0.000 0.301 11 V C -1.248 174.889 176.094 0.071 0.000 1.082 11 V CA -0.465 61.880 62.300 0.076 0.000 0.899 11 V CB 1.520 33.373 31.823 0.050 0.000 1.014 11 V HN 0.888 nan 8.190 nan 0.000 0.429 12 E N 5.346 125.507 120.200 -0.064 0.000 2.227 12 E HA 0.696 5.046 4.350 -0.001 0.000 0.268 12 E C -1.608 174.919 176.600 -0.122 0.000 0.990 12 E CA -0.401 56.018 56.400 0.033 0.000 0.856 12 E CB 2.085 31.796 29.700 0.018 0.000 1.159 12 E HN 0.593 nan 8.360 nan 0.000 0.401 13 F N 0.334 120.335 119.950 0.085 0.000 2.613 13 F HA 0.244 4.770 4.527 -0.002 0.000 0.314 13 F C -0.313 175.540 175.800 0.088 0.000 1.075 13 F CA -1.212 56.869 58.000 0.135 0.000 0.945 13 F CB 1.332 40.505 39.000 0.287 0.000 1.310 13 F HN 0.370 nan 8.300 nan 0.000 0.467 14 D N -0.936 119.651 120.400 0.312 0.000 2.384 14 D HA 0.378 5.018 4.640 -0.001 0.000 0.250 14 D C 0.873 177.317 176.300 0.240 0.000 1.029 14 D CA -0.854 53.263 54.000 0.195 0.000 0.990 14 D CB 1.120 42.002 40.800 0.137 0.000 1.175 14 D HN 0.519 nan 8.370 nan 0.000 0.532 15 R N -0.222 120.381 120.500 0.172 0.000 2.105 15 R HA -0.124 4.216 4.340 -0.001 0.000 0.239 15 R C 1.910 178.336 176.300 0.210 0.000 1.135 15 R CA 1.329 57.544 56.100 0.192 0.000 0.967 15 R CB 0.024 30.403 30.300 0.132 0.000 0.861 15 R HN 0.453 nan 8.270 nan 0.000 0.442 16 R N 0.019 120.618 120.500 0.165 0.000 2.080 16 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 16 R C 2.480 178.880 176.300 0.166 0.000 1.137 16 R CA 2.151 58.333 56.100 0.137 0.000 0.943 16 R CB -0.370 29.993 30.300 0.106 0.000 0.846 16 R HN 0.405 nan 8.270 nan 0.000 0.431 17 Q N -0.315 119.618 119.800 0.221 0.000 2.030 17 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 17 Q C 1.980 178.178 176.000 0.329 0.000 0.986 17 Q CA 1.581 57.557 55.803 0.289 0.000 0.843 17 Q CB -0.320 28.648 28.738 0.383 0.000 0.904 17 Q HN 0.536 nan 8.270 nan 0.000 0.420 18 W N 2.264 123.657 121.300 0.156 0.000 2.363 18 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 18 W C 2.146 178.649 176.519 -0.027 0.000 1.212 18 W CA 1.458 58.771 57.345 -0.054 0.000 1.260 18 W CB -0.161 29.209 29.460 -0.151 0.000 1.131 18 W HN 0.142 nan 8.180 nan 0.000 0.530 19 R N 1.094 121.670 120.500 0.126 0.000 2.117 19 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 19 R C 2.193 178.460 176.300 -0.055 0.000 1.143 19 R CA 2.315 58.443 56.100 0.046 0.000 0.968 19 R CB -0.809 29.548 30.300 0.095 0.000 0.863 19 R HN 0.055 nan 8.270 nan 0.000 0.444 20 A N 0.945 123.741 122.820 -0.040 0.000 2.067 20 A HA -0.015 4.304 4.320 -0.001 0.000 0.219 20 A C 2.053 179.568 177.584 -0.114 0.000 1.158 20 A CA 0.833 52.841 52.037 -0.049 0.000 0.661 20 A CB -0.280 18.721 19.000 0.001 0.000 0.801 20 A HN 0.380 nan 8.150 nan 0.000 0.452 21 L N -0.718 120.362 121.223 -0.238 0.000 2.622 21 L HA -0.013 4.327 4.340 -0.001 0.000 0.233 21 L C 2.410 179.113 176.870 -0.277 0.000 1.156 21 L CA 0.471 55.131 54.840 -0.300 0.000 0.866 21 L CB -0.420 41.317 42.059 -0.536 0.000 0.980 21 L HN 0.475 nan 8.230 nan 0.000 0.448 22 R N 0.220 120.586 120.500 -0.223 0.000 2.120 22 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 22 R C 1.145 177.395 176.300 -0.084 0.000 1.123 22 R CA 0.652 56.671 56.100 -0.136 0.000 0.975 22 R CB 0.129 30.385 30.300 -0.074 0.000 0.866 22 R HN 0.115 nan 8.270 nan 0.000 0.446 23 M N -1.049 118.503 119.600 -0.079 0.000 7.319 23 M HA -0.318 4.161 4.480 -0.001 0.000 0.321 23 M C 1.417 177.691 176.300 -0.045 0.000 0.480 23 M CA 2.422 57.691 55.300 -0.053 0.000 1.311 23 M CB -2.137 30.435 32.600 -0.046 0.000 0.421 23 M HN 0.352 nan 8.290 nan 0.000 0.817 24 S N -0.995 114.679 115.700 -0.043 0.000 2.558 24 S HA 0.132 4.601 4.470 -0.001 0.000 0.217 24 S C 0.533 175.088 174.600 -0.074 0.000 0.975 24 S CA 0.637 58.804 58.200 -0.055 0.000 0.912 24 S CB -0.644 62.522 63.200 -0.057 0.000 0.776 24 S HN 0.664 nan 8.310 nan 0.000 0.526 25 T N 5.346 119.863 114.554 -0.062 0.000 2.765 25 T HA 0.132 4.481 4.350 -0.001 0.000 0.275 25 T C -2.500 172.140 174.700 -0.099 0.000 1.007 25 T CA -0.235 61.816 62.100 -0.082 0.000 1.175 25 T CB -0.032 68.841 68.868 0.008 0.000 0.993 25 T HN 0.309 nan 8.240 nan 0.000 0.510 26 P HA 0.274 nan 4.420 nan 0.000 0.279 26 P C -0.679 176.558 177.300 -0.106 0.000 1.239 26 P CA -0.849 62.161 63.100 -0.150 0.000 0.789 26 P CB 0.495 32.062 31.700 -0.221 0.000 0.933 27 L N 2.902 124.086 121.223 -0.065 0.000 2.259 27 L HA 0.560 4.900 4.340 -0.001 0.000 0.288 27 L C 0.112 176.958 176.870 -0.041 0.000 1.051 27 L CA -0.330 54.491 54.840 -0.033 0.000 0.824 27 L CB -0.239 41.811 42.059 -0.016 0.000 1.206 27 L HN 0.435 nan 8.230 nan 0.000 0.429 28 A N 5.920 128.721 122.820 -0.032 0.000 3.106 28 A HA 0.582 4.902 4.320 -0.001 0.000 0.306 28 A C -0.700 176.879 177.584 -0.008 0.000 1.192 28 A CA -0.278 51.742 52.037 -0.028 0.000 0.994 28 A CB -0.429 18.551 19.000 -0.035 0.000 1.107 28 A HN 0.595 nan 8.150 nan 0.000 0.585 29 L N 0.560 121.776 121.223 -0.012 0.000 2.470 29 L HA 0.516 4.856 4.340 -0.001 0.000 0.268 29 L C 0.321 177.178 176.870 -0.022 0.000 0.964 29 L CA 0.084 54.916 54.840 -0.014 0.000 0.839 29 L CB 2.109 44.157 42.059 -0.017 0.000 1.276 29 L HN 0.347 nan 8.230 nan 0.000 0.403 30 T N -0.446 114.095 114.554 -0.022 0.000 2.828 30 T HA 0.226 4.576 4.350 -0.001 0.000 0.290 30 T C 0.816 175.498 174.700 -0.030 0.000 1.019 30 T CA 0.052 62.137 62.100 -0.024 0.000 1.031 30 T CB 0.973 69.828 68.868 -0.022 0.000 1.001 30 T HN 0.753 nan 8.240 nan 0.000 0.531 31 E N -0.198 119.984 120.200 -0.030 0.000 2.347 31 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 31 E C 1.894 178.472 176.600 -0.037 0.000 1.008 31 E CA 0.816 57.195 56.400 -0.035 0.000 0.852 31 E CB 0.004 29.685 29.700 -0.031 0.000 0.783 31 E HN 0.855 nan 8.360 nan 0.000 0.505 32 E N 0.122 120.303 120.200 -0.032 0.000 2.285 32 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 32 E C 1.383 177.963 176.600 -0.033 0.000 0.997 32 E CA 0.651 57.032 56.400 -0.031 0.000 0.845 32 E CB 0.206 29.890 29.700 -0.026 0.000 0.782 32 E HN 0.361 nan 8.360 nan 0.000 0.491 33 E N 0.196 120.376 120.200 -0.032 0.000 2.122 33 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 33 E C 2.034 178.608 176.600 -0.042 0.000 0.977 33 E CA 0.241 56.622 56.400 -0.031 0.000 0.820 33 E CB 0.047 29.732 29.700 -0.025 0.000 0.770 33 E HN 0.152 nan 8.360 nan 0.000 0.462 34 L N 1.003 122.194 121.223 -0.053 0.000 2.131 34 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 34 L C 2.079 178.906 176.870 -0.072 0.000 1.092 34 L CA 1.258 56.054 54.840 -0.073 0.000 0.759 34 L CB -0.230 41.780 42.059 -0.082 0.000 0.903 34 L HN -0.065 nan 8.230 nan 0.000 0.435 35 V N 0.037 119.915 119.914 -0.060 0.000 2.295 35 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 35 V C 2.418 178.480 176.094 -0.054 0.000 1.049 35 V CA 1.808 64.073 62.300 -0.059 0.000 1.024 35 V CB -1.312 30.480 31.823 -0.051 0.000 0.648 35 V HN 0.621 nan 8.190 nan 0.000 0.447 36 G N -1.255 107.519 108.800 -0.044 0.000 2.708 36 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.210 36 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.210 36 G C 1.250 176.129 174.900 -0.035 0.000 1.141 36 G CA 0.373 45.451 45.100 -0.036 0.000 0.788 36 G HN 0.498 nan 8.290 nan 0.000 0.531 37 L N -1.374 119.821 121.223 -0.046 0.000 2.609 37 L HA 0.309 4.648 4.340 -0.001 0.000 0.230 37 L C 1.457 178.293 176.870 -0.057 0.000 1.064 37 L CA -0.384 54.429 54.840 -0.045 0.000 0.873 37 L CB 0.225 42.251 42.059 -0.055 0.000 1.139 37 L HN 0.026 nan 8.230 nan 0.000 0.490 38 R N 1.529 121.986 120.500 -0.072 0.000 2.401 38 R HA 0.281 4.621 4.340 -0.001 0.000 0.299 38 R C 0.086 176.337 176.300 -0.083 0.000 1.064 38 R CA 0.040 56.089 56.100 -0.085 0.000 1.000 38 R CB 0.819 31.059 30.300 -0.099 0.000 0.973 38 R HN 0.063 nan 8.270 nan 0.000 0.438 39 G N 3.357 112.106 108.800 -0.084 0.000 2.476 39 G HA2 0.239 4.199 3.960 -0.001 0.000 0.286 39 G HA3 0.239 4.199 3.960 -0.001 0.000 0.286 39 G C -0.746 174.085 174.900 -0.117 0.000 1.177 39 G CA -0.850 44.198 45.100 -0.087 0.000 0.870 39 G HN 0.559 nan 8.290 nan 0.000 0.528 40 L N 1.318 122.470 121.223 -0.119 0.000 2.601 40 L HA 0.338 4.677 4.340 -0.001 0.000 0.277 40 L C 1.566 178.341 176.870 -0.159 0.000 1.219 40 L CA 2.293 57.050 54.840 -0.139 0.000 0.915 40 L CB 0.332 42.305 42.059 -0.145 0.000 1.160 40 L HN 1.332 nan 8.230 nan 0.000 0.494 41 G N 2.479 111.158 108.800 -0.203 0.000 2.284 41 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.230 41 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.230 41 G C 0.342 174.929 174.900 -0.522 0.000 1.021 41 G CA 0.012 44.937 45.100 -0.292 0.000 0.619 41 G HN 0.582 nan 8.290 nan 0.000 0.510 42 E N 0.909 120.878 120.200 -0.385 0.000 2.392 42 E HA 0.275 4.625 4.350 -0.001 0.000 0.264 42 E C 0.795 177.162 176.600 -0.388 0.000 1.024 42 E CA 0.114 56.270 56.400 -0.406 0.000 0.903 42 E CB 0.715 30.292 29.700 -0.204 0.000 0.963 42 E HN 0.466 nan 8.360 nan 0.000 0.432 43 Q N 1.561 121.130 119.800 -0.385 0.000 2.198 43 Q HA 0.238 4.577 4.340 -0.001 0.000 0.209 43 Q C 0.673 176.599 176.000 -0.122 0.000 0.848 43 Q CA -0.400 55.259 55.803 -0.241 0.000 0.974 43 Q CB 0.353 28.960 28.738 -0.218 0.000 1.115 43 Q HN 0.559 nan 8.270 nan 0.000 0.494 44 I N 3.367 123.873 120.570 -0.107 0.000 2.683 44 I HA -0.127 4.042 4.170 -0.001 0.000 0.286 44 I C -0.524 175.549 176.117 -0.073 0.000 1.175 44 I CA 0.309 61.570 61.300 -0.066 0.000 1.429 44 I CB 0.416 38.366 38.000 -0.083 0.000 1.371 44 I HN 0.101 nan 8.210 nan 0.000 0.569 45 D N 5.402 125.775 120.400 -0.044 0.000 2.531 45 D HA 0.224 4.864 4.640 -0.001 0.000 0.244 45 D C 0.658 176.940 176.300 -0.030 0.000 1.090 45 D CA -0.755 53.221 54.000 -0.041 0.000 0.989 45 D CB 0.992 41.777 40.800 -0.025 0.000 1.433 45 D HN 0.409 nan 8.370 nan 0.000 0.492 46 L N -0.339 120.866 121.223 -0.029 0.000 2.189 46 L HA -0.147 4.192 4.340 -0.001 0.000 0.214 46 L C 2.100 178.978 176.870 0.012 0.000 1.097 46 L CA 0.776 55.606 54.840 -0.017 0.000 0.764 46 L CB -0.477 41.571 42.059 -0.018 0.000 0.900 46 L HN 0.418 nan 8.230 nan 0.000 0.436 47 L N 0.184 121.419 121.223 0.020 0.000 1.994 47 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 47 L C 2.459 179.374 176.870 0.074 0.000 1.071 47 L CA 1.906 56.771 54.840 0.041 0.000 0.745 47 L CB -0.620 41.460 42.059 0.036 0.000 0.892 47 L HN 0.244 nan 8.230 nan 0.000 0.431 48 E N -0.999 119.249 120.200 0.080 0.000 2.160 48 E HA -0.193 4.156 4.350 -0.001 0.000 0.195 48 E C 1.999 178.735 176.600 0.227 0.000 0.991 48 E CA 1.508 57.994 56.400 0.142 0.000 0.810 48 E CB 0.017 29.797 29.700 0.135 0.000 0.742 48 E HN 0.446 nan 8.360 nan 0.000 0.466 49 V N 0.982 120.977 119.914 0.135 0.000 2.515 49 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 49 V C 2.003 178.210 176.094 0.187 0.000 1.058 49 V CA 1.807 64.192 62.300 0.142 0.000 1.064 49 V CB -0.385 31.422 31.823 -0.026 0.000 0.675 49 V HN 0.262 nan 8.190 nan 0.000 0.461 50 E N 0.103 120.379 120.200 0.127 0.000 2.051 50 E HA -0.145 4.204 4.350 -0.001 0.000 0.189 50 E C 2.096 178.772 176.600 0.127 0.000 0.979 50 E CA 1.137 57.599 56.400 0.104 0.000 0.803 50 E CB -0.038 29.700 29.700 0.062 0.000 0.761 50 E HN 0.682 nan 8.360 nan 0.000 0.451 51 E N 0.026 120.314 120.200 0.148 0.000 2.481 51 E HA -0.029 4.320 4.350 -0.001 0.000 0.195 51 E C 1.406 178.183 176.600 0.294 0.000 1.047 51 E CA 0.301 56.803 56.400 0.170 0.000 0.867 51 E CB 0.807 30.595 29.700 0.146 0.000 0.858 51 E HN 0.073 nan 8.360 nan 0.000 0.513 52 V N -0.948 119.157 119.914 0.319 0.000 3.102 52 V HA -0.052 4.067 4.120 -0.001 0.000 0.225 52 V C 1.214 177.510 176.094 0.337 0.000 1.301 52 V CA 0.262 62.779 62.300 0.362 0.000 1.308 52 V CB -0.275 31.630 31.823 0.137 0.000 1.129 52 V HN 0.097 nan 8.190 nan 0.000 0.502 53 Y N 0.703 121.119 120.300 0.194 0.000 2.439 53 Y HA 0.083 4.632 4.550 -0.001 0.000 0.292 53 Y C 2.173 178.172 175.900 0.166 0.000 1.130 53 Y CA 1.029 59.229 58.100 0.166 0.000 1.254 53 Y CB -0.339 38.183 38.460 0.105 0.000 1.000 53 Y HN 0.150 nan 8.280 nan 0.000 0.554 54 L N -0.252 121.139 121.223 0.280 0.000 2.044 54 L HA -0.111 4.228 4.340 -0.001 0.000 0.205 54 L C -0.460 176.485 176.870 0.124 0.000 1.075 54 L CA 1.010 55.961 54.840 0.185 0.000 0.747 54 L CB -1.607 40.522 42.059 0.116 0.000 0.903 54 L HN 0.132 nan 8.230 nan 0.000 0.435 55 P HA -0.195 nan 4.420 nan 0.000 0.215 55 P C 1.763 179.042 177.300 -0.034 0.000 1.157 55 P CA 1.073 64.065 63.100 -0.181 0.000 0.863 55 P CB 0.027 31.315 31.700 -0.687 0.000 0.787 56 L N -0.191 121.173 121.223 0.235 0.000 2.079 56 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 56 L C 2.122 179.015 176.870 0.039 0.000 1.081 56 L CA 2.175 57.163 54.840 0.247 0.000 0.752 56 L CB -1.576 40.610 42.059 0.212 0.000 0.896 56 L HN -0.115 nan 8.230 nan 0.000 0.433 57 A N -0.471 122.405 122.820 0.094 0.000 1.929 57 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 57 A C 2.535 180.131 177.584 0.020 0.000 1.176 57 A CA 1.423 53.500 52.037 0.068 0.000 0.628 57 A CB -0.607 18.544 19.000 0.252 0.000 0.816 57 A HN 0.527 nan 8.150 nan 0.000 0.444 58 R N -0.548 120.014 120.500 0.102 0.000 2.070 58 R HA -0.154 4.186 4.340 -0.001 0.000 0.233 58 R C 2.105 178.391 176.300 -0.024 0.000 1.137 58 R CA 1.846 58.009 56.100 0.106 0.000 0.945 58 R CB -0.530 29.813 30.300 0.073 0.000 0.845 58 R HN 0.421 nan 8.270 nan 0.000 0.430 59 L N 1.560 122.745 121.223 -0.063 0.000 1.971 59 L HA -0.197 4.142 4.340 -0.001 0.000 0.215 59 L C 2.158 178.919 176.870 -0.182 0.000 1.072 59 L CA 1.841 56.637 54.840 -0.073 0.000 0.758 59 L CB -0.714 41.345 42.059 -0.001 0.000 0.889 59 L HN 0.310 nan 8.230 nan 0.000 0.433 60 I N -0.887 119.473 120.570 -0.352 0.000 2.194 60 I HA -0.397 3.772 4.170 -0.001 0.000 0.246 60 I C 2.426 178.151 176.117 -0.653 0.000 1.093 60 I CA 1.809 62.756 61.300 -0.590 0.000 1.355 60 I CB -0.525 37.062 38.000 -0.688 0.000 1.046 60 I HN 0.447 nan 8.210 nan 0.000 0.413 61 H N 0.220 118.951 119.070 -0.566 0.000 2.389 61 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 61 H C 2.227 177.347 175.328 -0.346 0.000 1.081 61 H CA 1.166 56.849 56.048 -0.607 0.000 1.345 61 H CB -0.003 29.224 29.762 -0.892 0.000 1.393 61 H HN 0.221 nan 8.280 nan 0.000 0.520 62 L N 0.172 121.324 121.223 -0.117 0.000 2.083 62 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 62 L C 2.057 178.891 176.870 -0.060 0.000 1.083 62 L CA 1.312 56.124 54.840 -0.046 0.000 0.752 62 L CB -0.283 41.771 42.059 -0.008 0.000 0.899 62 L HN 0.451 nan 8.230 nan 0.000 0.433 63 Q N -0.851 118.882 119.800 -0.111 0.000 2.269 63 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 63 Q C 2.360 178.309 176.000 -0.086 0.000 0.946 63 Q CA 0.895 56.687 55.803 -0.018 0.000 0.877 63 Q CB 0.046 28.855 28.738 0.119 0.000 0.963 63 Q HN 0.398 nan 8.270 nan 0.000 0.472 64 V N 1.379 121.025 119.914 -0.446 0.000 2.332 64 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 64 V C 2.322 178.351 176.094 -0.109 0.000 1.055 64 V CA 2.040 64.029 62.300 -0.519 0.000 1.038 64 V CB -0.919 30.458 31.823 -0.744 0.000 0.651 64 V HN 0.352 nan 8.190 nan 0.000 0.450 65 A N -0.181 122.595 122.820 -0.073 0.000 1.874 65 A HA 0.064 4.383 4.320 -0.001 0.000 0.214 65 A C 2.430 180.053 177.584 0.065 0.000 1.189 65 A CA 1.652 53.695 52.037 0.011 0.000 0.615 65 A CB -0.771 18.237 19.000 0.013 0.000 0.830 65 A HN 0.530 nan 8.150 nan 0.000 0.443 66 A N -0.075 122.783 122.820 0.064 0.000 1.883 66 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 66 A C 2.163 179.831 177.584 0.140 0.000 1.186 66 A CA 2.153 54.244 52.037 0.090 0.000 0.624 66 A CB -0.463 18.586 19.000 0.082 0.000 0.822 66 A HN 0.415 nan 8.150 nan 0.000 0.444 67 R N -0.179 120.449 120.500 0.213 0.000 2.200 67 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 67 R C 2.080 178.603 176.300 0.371 0.000 1.127 67 R CA 1.906 58.189 56.100 0.306 0.000 0.989 67 R CB -0.495 30.116 30.300 0.519 0.000 0.869 67 R HN 0.711 nan 8.270 nan 0.000 0.459 68 Q N -0.671 119.319 119.800 0.316 0.000 2.398 68 Q HA 0.033 4.372 4.340 -0.001 0.000 0.204 68 Q C 1.446 177.605 176.000 0.264 0.000 0.932 68 Q CA 0.254 56.282 55.803 0.375 0.000 0.916 68 Q CB 0.252 29.117 28.738 0.212 0.000 1.024 68 Q HN 0.271 nan 8.270 nan 0.000 0.504 69 R N 0.219 120.815 120.500 0.159 0.000 2.120 69 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 69 R C 2.253 178.596 176.300 0.070 0.000 1.123 69 R CA 0.824 56.983 56.100 0.099 0.000 0.975 69 R CB -0.391 29.949 30.300 0.067 0.000 0.866 69 R HN 0.346 nan 8.270 nan 0.000 0.446 70 L N 0.167 121.411 121.223 0.034 0.000 2.017 70 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 70 L C 1.920 178.682 176.870 -0.181 0.000 1.073 70 L CA 1.567 56.332 54.840 -0.124 0.000 0.745 70 L CB -0.180 41.724 42.059 -0.258 0.000 0.894 70 L HN 0.022 nan 8.230 nan 0.000 0.432 71 F N -0.333 119.640 119.950 0.038 0.000 2.163 71 F HA -0.103 4.423 4.527 -0.001 0.000 0.297 71 F C 2.602 178.428 175.800 0.044 0.000 1.094 71 F CA 0.970 58.992 58.000 0.038 0.000 1.290 71 F CB -0.930 38.093 39.000 0.038 0.000 1.017 71 F HN 0.123 nan 8.300 nan 0.000 0.483 72 A N 0.439 123.394 122.820 0.224 0.000 1.908 72 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 72 A C 2.449 180.098 177.584 0.109 0.000 1.181 72 A CA 2.005 54.128 52.037 0.143 0.000 0.627 72 A CB -1.369 17.699 19.000 0.113 0.000 0.818 72 A HN 0.322 nan 8.150 nan 0.000 0.445 73 A N -0.950 121.919 122.820 0.081 0.000 1.873 73 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 73 A C 2.312 179.959 177.584 0.105 0.000 1.193 73 A CA 2.529 54.605 52.037 0.065 0.000 0.629 73 A CB -1.483 17.525 19.000 0.013 0.000 0.826 73 A HN 0.456 nan 8.150 nan 0.000 0.447 74 T N 0.096 114.701 114.554 0.085 0.000 2.833 74 T HA 0.043 4.393 4.350 -0.001 0.000 0.269 74 T C 2.079 176.903 174.700 0.207 0.000 1.054 74 T CA 1.409 63.594 62.100 0.143 0.000 1.135 74 T CB -0.337 68.576 68.868 0.076 0.000 0.869 74 T HN 0.611 nan 8.240 nan 0.000 0.466 75 A N 1.284 124.197 122.820 0.155 0.000 1.930 75 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 75 A C 2.217 179.858 177.584 0.094 0.000 1.176 75 A CA 1.514 53.623 52.037 0.120 0.000 0.632 75 A CB -0.463 18.601 19.000 0.107 0.000 0.819 75 A HN 0.584 nan 8.150 nan 0.000 0.445 76 E N -0.986 119.278 120.200 0.106 0.000 2.051 76 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 76 E C 1.794 178.448 176.600 0.090 0.000 0.991 76 E CA 1.439 57.888 56.400 0.083 0.000 0.799 76 E CB -0.319 29.433 29.700 0.086 0.000 0.748 76 E HN 0.551 nan 8.360 nan 0.000 0.449 77 F N 1.633 121.589 119.950 0.011 0.000 2.069 77 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 77 F C 1.801 177.605 175.800 0.007 0.000 1.113 77 F CA 1.435 59.438 58.000 0.006 0.000 1.214 77 F CB -0.324 38.676 39.000 0.000 0.000 0.978 77 F HN 0.003 nan 8.300 nan 0.000 0.474 78 L N 0.381 121.498 121.223 -0.178 0.000 2.633 78 L HA 0.030 4.369 4.340 -0.001 0.000 0.235 78 L C 2.032 178.783 176.870 -0.199 0.000 1.163 78 L CA 0.824 55.505 54.840 -0.265 0.000 0.859 78 L CB -1.428 40.624 42.059 -0.011 0.000 0.973 78 L HN 0.638 nan 8.230 nan 0.000 0.451 79 G N -0.314 108.389 108.800 -0.162 0.000 2.302 79 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.263 79 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.263 79 G C 0.346 175.216 174.900 -0.050 0.000 0.995 79 G CA 0.287 45.325 45.100 -0.103 0.000 0.622 79 G HN 0.475 nan 8.290 nan 0.000 0.538 80 E N 1.952 122.132 120.200 -0.033 0.000 2.492 80 E HA 0.212 4.561 4.350 -0.001 0.000 0.266 80 E C -0.981 175.620 176.600 0.002 0.000 1.047 80 E CA -0.374 56.021 56.400 -0.008 0.000 0.968 80 E CB 0.520 30.227 29.700 0.012 0.000 0.960 80 E HN 0.395 nan 8.360 nan 0.000 0.452 81 P HA -0.103 nan 4.420 nan 0.000 0.285 81 P C -0.836 176.473 177.300 0.015 0.000 1.282 81 P CA 0.058 63.161 63.100 0.006 0.000 0.778 81 P CB 0.422 32.123 31.700 0.002 0.000 1.222 82 Q N -0.225 119.583 119.800 0.014 0.000 2.390 82 Q HA 0.044 4.383 4.340 -0.001 0.000 0.249 82 Q C 1.210 177.220 176.000 0.018 0.000 0.996 82 Q CA -0.214 55.601 55.803 0.020 0.000 0.899 82 Q CB 0.181 28.930 28.738 0.018 0.000 1.216 82 Q HN 0.463 nan 8.270 nan 0.000 0.465 83 Q N 2.598 122.413 119.800 0.026 0.000 1.836 83 Q HA -0.512 3.828 4.340 -0.001 0.000 0.168 83 Q C -0.605 175.396 176.000 0.001 0.000 2.890 83 Q CA 2.208 58.022 55.803 0.019 0.000 0.408 83 Q CB -1.253 27.497 28.738 0.020 0.000 0.412 83 Q HN 0.868 nan 8.270 nan 0.000 0.427 84 N N -0.100 118.598 118.700 -0.002 0.000 4.278 84 N HA -0.063 4.676 4.740 -0.001 0.000 0.275 84 N C -2.382 173.120 175.510 -0.013 0.000 0.954 84 N CA 0.531 53.574 53.050 -0.012 0.000 0.676 84 N CB -0.861 37.613 38.487 -0.022 0.000 1.455 84 N HN 0.277 nan 8.380 nan 0.000 0.635 85 P HA -0.271 nan 4.420 nan 0.000 0.217 85 P C 0.399 177.692 177.300 -0.010 0.000 1.121 85 P CA 2.859 65.955 63.100 -0.007 0.000 0.839 85 P CB -0.118 31.578 31.700 -0.008 0.000 0.653 86 D N -3.581 116.811 120.400 -0.013 0.000 3.244 86 D HA 0.222 4.861 4.640 -0.001 0.000 0.292 86 D C 0.155 176.452 176.300 -0.005 0.000 1.652 86 D CA -0.478 53.517 54.000 -0.010 0.000 0.803 86 D CB -0.358 40.436 40.800 -0.009 0.000 1.390 86 D HN 0.084 nan 8.370 nan 0.000 0.528 87 R N 0.908 121.399 120.500 -0.014 0.000 2.687 87 R HA 0.395 4.735 4.340 -0.001 0.000 0.264 87 R C -2.988 173.301 176.300 -0.019 0.000 1.715 87 R CA -0.902 55.190 56.100 -0.014 0.000 1.633 87 R CB 1.781 32.045 30.300 -0.059 0.000 1.353 87 R HN 0.220 nan 8.270 nan 0.000 0.653 88 P HA 0.049 nan 4.420 nan 0.000 0.277 88 P C -0.477 176.768 177.300 -0.091 0.000 1.276 88 P CA -0.526 62.548 63.100 -0.043 0.000 0.788 88 P CB 0.628 32.313 31.700 -0.025 0.000 1.114 89 V N 1.821 121.619 119.914 -0.194 0.000 2.479 89 V HA 0.104 4.223 4.120 -0.001 0.000 0.281 89 V C -1.965 173.991 176.094 -0.230 0.000 1.031 89 V CA -1.073 61.022 62.300 -0.342 0.000 1.038 89 V CB -0.305 30.996 31.823 -0.871 0.000 0.981 89 V HN 0.546 nan 8.190 nan 0.000 0.478 90 P HA 0.011 nan 4.420 nan 0.000 0.265 90 P C -0.584 176.713 177.300 -0.005 0.000 1.193 90 P CA -0.002 63.074 63.100 -0.041 0.000 0.765 90 P CB 0.202 31.879 31.700 -0.039 0.000 0.823 91 F N 4.926 124.827 119.950 -0.082 0.000 2.421 91 F HA 0.251 4.778 4.527 -0.001 0.000 0.358 91 F C -0.093 175.700 175.800 -0.011 0.000 1.115 91 F CA -0.415 57.560 58.000 -0.042 0.000 1.160 91 F CB 0.165 39.122 39.000 -0.071 0.000 1.123 91 F HN 0.114 nan 8.300 nan 0.000 0.508 92 I N 8.021 128.473 120.570 -0.196 0.000 2.331 92 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 92 I C 0.001 176.013 176.117 -0.175 0.000 0.998 92 I CA -0.628 60.630 61.300 -0.069 0.000 1.267 92 I CB 0.941 38.992 38.000 0.085 0.000 1.386 92 I HN 0.475 nan 8.210 nan 0.000 0.476 93 I N 4.839 125.325 120.570 -0.140 0.000 2.433 93 I HA 0.516 4.685 4.170 -0.001 0.000 0.292 93 I C 0.511 176.292 176.117 -0.560 0.000 1.001 93 I CA -0.572 60.595 61.300 -0.222 0.000 1.119 93 I CB 2.204 40.230 38.000 0.042 0.000 1.289 93 I HN 0.616 nan 8.210 nan 0.000 0.438 94 G N 5.091 113.305 108.800 -0.977 0.000 2.379 94 G HA2 0.609 4.569 3.960 -0.001 0.000 0.327 94 G HA3 0.609 4.569 3.960 -0.001 0.000 0.327 94 G C -1.001 173.697 174.900 -0.336 0.000 1.145 94 G CA -0.364 44.111 45.100 -1.040 0.000 0.905 94 G HN 0.337 nan 8.290 nan 0.000 0.466 95 V N 1.459 121.276 119.914 -0.162 0.000 2.407 95 V HA 0.747 4.866 4.120 -0.001 0.000 0.291 95 V C 0.323 176.392 176.094 -0.042 0.000 1.018 95 V CA -0.506 61.762 62.300 -0.053 0.000 0.842 95 V CB 0.903 32.721 31.823 -0.008 0.000 0.996 95 V HN 1.130 nan 8.190 nan 0.000 0.426 96 A N 3.499 126.286 122.820 -0.056 0.000 2.387 96 A HA 1.101 5.420 4.320 -0.001 0.000 0.298 96 A C 0.127 177.516 177.584 -0.324 0.000 1.165 96 A CA -0.227 51.746 52.037 -0.106 0.000 0.814 96 A CB 2.055 21.056 19.000 0.002 0.000 1.357 96 A HN 1.845 nan 8.150 nan 0.000 0.443 97 G N -1.186 107.387 108.800 -0.378 0.000 2.353 97 G HA2 0.514 4.474 3.960 -0.001 0.000 0.308 97 G HA3 0.514 4.474 3.960 -0.001 0.000 0.308 97 G C -0.272 174.502 174.900 -0.210 0.000 1.418 97 G CA 0.149 44.933 45.100 -0.527 0.000 0.966 97 G HN 1.597 nan 8.290 nan 0.000 0.638 98 S N -1.641 113.981 115.700 -0.129 0.000 2.608 98 S HA 0.512 4.982 4.470 -0.001 0.000 0.261 98 S C 0.966 175.621 174.600 0.092 0.000 1.314 98 S CA -0.058 58.144 58.200 0.003 0.000 0.992 98 S CB 0.965 64.216 63.200 0.086 0.000 0.935 98 S HN 1.325 nan 8.310 nan 0.000 0.564 99 V N 2.895 122.894 119.914 0.142 0.000 2.740 99 V HA 0.412 4.531 4.120 -0.001 0.000 0.303 99 V C 1.211 177.512 176.094 0.345 0.000 1.054 99 V CA 1.033 63.473 62.300 0.233 0.000 1.106 99 V CB 0.221 32.194 31.823 0.250 0.000 0.957 99 V HN 1.592 nan 8.190 nan 0.000 0.486 100 A N 3.687 126.705 122.820 0.329 0.000 2.847 100 A HA -0.158 4.162 4.320 -0.001 0.000 0.263 100 A C 1.216 179.038 177.584 0.397 0.000 1.391 100 A CA 1.082 53.336 52.037 0.361 0.000 0.866 100 A CB -1.849 17.443 19.000 0.487 0.000 1.057 100 A HN 1.269 nan 8.150 nan 0.000 0.673 101 V N -1.624 118.477 119.914 0.310 0.000 3.354 101 V HA 0.466 4.586 4.120 -0.001 0.000 0.258 101 V C 1.844 178.083 176.094 0.242 0.000 1.159 101 V CA 2.473 64.992 62.300 0.365 0.000 1.125 101 V CB 0.451 32.406 31.823 0.219 0.000 0.774 101 V HN 2.379 nan 8.190 nan 0.000 0.464 102 G N 0.557 109.445 108.800 0.148 0.000 2.229 102 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.189 102 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.189 102 G C 0.898 175.843 174.900 0.075 0.000 1.000 102 G CA 0.498 45.650 45.100 0.085 0.000 0.663 102 G HN 0.576 nan 8.290 nan 0.000 0.493 103 K N 0.886 121.325 120.400 0.065 0.000 2.074 103 K HA -0.045 4.274 4.320 -0.001 0.000 0.209 103 K C 2.274 178.910 176.600 0.060 0.000 1.048 103 K CA 2.123 58.438 56.287 0.047 0.000 0.926 103 K CB -0.597 31.905 32.500 0.004 0.000 0.713 103 K HN 0.224 nan 8.250 nan 0.000 0.444 104 S N 0.697 116.432 115.700 0.059 0.000 2.374 104 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 104 S C 2.024 176.652 174.600 0.047 0.000 1.037 104 S CA 1.949 60.184 58.200 0.057 0.000 1.024 104 S CB -0.578 62.653 63.200 0.051 0.000 0.861 104 S HN 0.499 nan 8.310 nan 0.000 0.456 105 T N 1.553 116.129 114.554 0.036 0.000 2.737 105 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 105 T C 2.106 176.833 174.700 0.045 0.000 1.038 105 T CA 1.605 63.714 62.100 0.014 0.000 1.144 105 T CB -0.732 68.128 68.868 -0.013 0.000 0.866 105 T HN 0.394 nan 8.240 nan 0.000 0.434 106 T N 2.058 116.679 114.554 0.112 0.000 2.699 106 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 106 T C 2.302 177.127 174.700 0.209 0.000 1.036 106 T CA 1.354 63.602 62.100 0.246 0.000 1.147 106 T CB -0.525 68.473 68.868 0.216 0.000 0.862 106 T HN 0.440 nan 8.240 nan 0.000 0.446 107 A N 1.370 124.262 122.820 0.121 0.000 1.898 107 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 107 A C 2.380 180.016 177.584 0.086 0.000 1.181 107 A CA 1.241 53.337 52.037 0.099 0.000 0.620 107 A CB -0.401 18.644 19.000 0.074 0.000 0.819 107 A HN 0.415 nan 8.150 nan 0.000 0.442 108 R N -0.712 119.825 120.500 0.061 0.000 2.075 108 R HA -0.045 4.295 4.340 -0.001 0.000 0.232 108 R C 2.018 178.330 176.300 0.021 0.000 1.126 108 R CA 1.343 57.466 56.100 0.038 0.000 0.963 108 R CB -0.487 29.824 30.300 0.018 0.000 0.858 108 R HN 0.385 nan 8.270 nan 0.000 0.435 109 V N 1.464 121.370 119.914 -0.013 0.000 2.358 109 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 109 V C 2.192 178.300 176.094 0.022 0.000 1.047 109 V CA 1.375 63.621 62.300 -0.090 0.000 1.035 109 V CB -0.451 31.152 31.823 -0.367 0.000 0.658 109 V HN 0.228 nan 8.190 nan 0.000 0.452 110 L N 0.275 121.581 121.223 0.138 0.000 2.046 110 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 110 L C 2.480 179.420 176.870 0.116 0.000 1.077 110 L CA 2.242 57.194 54.840 0.186 0.000 0.747 110 L CB -0.995 41.179 42.059 0.193 0.000 0.896 110 L HN 0.445 nan 8.230 nan 0.000 0.432 111 Q N -0.922 118.932 119.800 0.090 0.000 2.124 111 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 111 Q C 2.051 178.104 176.000 0.088 0.000 0.977 111 Q CA 1.708 57.559 55.803 0.080 0.000 0.850 111 Q CB -0.107 28.674 28.738 0.071 0.000 0.901 111 Q HN 0.628 nan 8.270 nan 0.000 0.429 112 A N 1.137 124.001 122.820 0.074 0.000 1.858 112 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 112 A C 2.108 179.757 177.584 0.108 0.000 1.190 112 A CA 1.278 53.358 52.037 0.071 0.000 0.617 112 A CB -0.795 18.225 19.000 0.033 0.000 0.827 112 A HN 0.438 nan 8.150 nan 0.000 0.443 113 L N -0.599 120.696 121.223 0.120 0.000 1.989 113 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 113 L C 2.540 179.573 176.870 0.272 0.000 1.071 113 L CA 1.390 56.338 54.840 0.179 0.000 0.749 113 L CB -0.710 41.467 42.059 0.197 0.000 0.890 113 L HN 0.368 nan 8.230 nan 0.000 0.431 114 L N -0.476 120.886 121.223 0.232 0.000 2.275 114 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 114 L C 2.705 179.740 176.870 0.274 0.000 1.119 114 L CA 0.772 55.769 54.840 0.262 0.000 0.790 114 L CB -0.661 41.439 42.059 0.069 0.000 0.919 114 L HN 0.238 nan 8.230 nan 0.000 0.443 115 A N -0.055 122.895 122.820 0.217 0.000 2.016 115 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 115 A C 1.665 179.431 177.584 0.303 0.000 1.162 115 A CA 0.430 52.600 52.037 0.222 0.000 0.662 115 A CB -0.179 18.915 19.000 0.157 0.000 0.812 115 A HN 0.271 nan 8.150 nan 0.000 0.450 116 R N -0.311 120.352 120.500 0.272 0.000 4.496 116 R HA 0.127 4.466 4.340 -0.001 0.000 0.211 116 R C -1.030 175.356 176.300 0.143 0.000 1.738 116 R CA -0.222 56.024 56.100 0.244 0.000 1.528 116 R CB -0.048 30.341 30.300 0.147 0.000 1.414 116 R HN 0.621 nan 8.270 nan 0.000 0.812 117 W N 1.472 122.683 121.300 -0.149 0.000 2.950 117 W HA 0.212 4.872 4.660 -0.000 0.000 0.340 117 W C -0.739 175.471 176.519 -0.514 0.000 1.139 117 W CA -0.863 56.300 57.345 -0.304 0.000 1.188 117 W CB 1.536 30.842 29.460 -0.257 0.000 1.426 117 W HN 0.226 nan 8.180 nan 0.000 0.531 118 D N 3.473 123.569 120.400 -0.507 0.000 2.629 118 D HA -0.135 4.505 4.640 -0.001 0.000 0.228 118 D C 0.777 176.826 176.300 -0.417 0.000 1.127 118 D CA 1.710 55.349 54.000 -0.600 0.000 0.855 118 D CB 0.361 40.761 40.800 -0.666 0.000 1.180 118 D HN 0.461 nan 8.370 nan 0.000 0.484 119 H N 0.461 119.456 119.070 -0.126 0.000 4.158 119 H HA -0.207 4.348 4.556 -0.001 0.000 0.150 119 H C -0.026 175.361 175.328 0.099 0.000 0.823 119 H CA 1.271 57.332 56.048 0.020 0.000 1.252 119 H CB -1.544 28.253 29.762 0.058 0.000 0.889 119 H HN 0.728 nan 8.280 nan 0.000 0.437 120 H N -0.533 118.641 119.070 0.173 0.000 2.791 120 H HA -0.076 4.480 4.556 -0.001 0.000 0.306 120 H C -2.070 173.351 175.328 0.155 0.000 0.917 120 H CA 0.826 56.964 56.048 0.150 0.000 0.986 120 H CB -0.592 29.226 29.762 0.093 0.000 1.601 120 H HN 0.419 nan 8.280 nan 0.000 0.332 121 P HA 0.166 nan 4.420 nan 0.000 0.278 121 P C 0.214 177.600 177.300 0.144 0.000 1.238 121 P CA -0.481 62.723 63.100 0.174 0.000 0.794 121 P CB 1.044 32.829 31.700 0.142 0.000 0.955 122 R N 2.362 122.927 120.500 0.107 0.000 2.309 122 R HA 0.281 4.621 4.340 -0.001 0.000 0.331 122 R C -0.874 175.463 176.300 0.062 0.000 1.116 122 R CA -0.246 55.899 56.100 0.075 0.000 0.970 122 R CB -0.268 30.058 30.300 0.043 0.000 1.024 122 R HN 0.252 nan 8.270 nan 0.000 0.472 123 V N 5.479 125.435 119.914 0.070 0.000 2.294 123 V HA 0.167 4.287 4.120 -0.001 0.000 0.272 123 V C -0.221 175.912 176.094 0.065 0.000 1.027 123 V CA -0.714 61.623 62.300 0.063 0.000 0.823 123 V CB 1.065 32.931 31.823 0.071 0.000 1.030 123 V HN 0.728 nan 8.190 nan 0.000 0.457 124 D N 3.486 123.925 120.400 0.065 0.000 2.225 124 D HA 0.503 5.142 4.640 -0.001 0.000 0.249 124 D C -0.520 175.839 176.300 0.099 0.000 1.052 124 D CA -0.289 53.760 54.000 0.082 0.000 0.909 124 D CB 2.667 43.522 40.800 0.091 0.000 1.186 124 D HN 0.363 nan 8.370 nan 0.000 0.431 125 L N 2.137 123.425 121.223 0.108 0.000 2.349 125 L HA 0.437 4.776 4.340 -0.001 0.000 0.278 125 L C -1.468 175.488 176.870 0.143 0.000 0.996 125 L CA -0.662 54.246 54.840 0.114 0.000 0.825 125 L CB 1.717 43.831 42.059 0.092 0.000 1.243 125 L HN 0.068 nan 8.230 nan 0.000 0.412 126 V N 3.910 123.929 119.914 0.176 0.000 2.483 126 V HA 0.555 4.674 4.120 -0.001 0.000 0.297 126 V C 0.175 176.378 176.094 0.180 0.000 1.027 126 V CA -0.281 62.139 62.300 0.201 0.000 0.855 126 V CB 2.011 34.033 31.823 0.332 0.000 0.995 126 V HN 0.907 nan 8.190 nan 0.000 0.424 127 T N 0.154 114.802 114.554 0.157 0.000 2.922 127 T HA 0.249 4.598 4.350 -0.001 0.000 0.285 127 T C 1.142 175.964 174.700 0.203 0.000 1.005 127 T CA 0.191 62.387 62.100 0.161 0.000 1.061 127 T CB 1.402 70.369 68.868 0.164 0.000 1.007 127 T HN 0.795 nan 8.240 nan 0.000 0.502 128 T N -1.272 113.407 114.554 0.208 0.000 3.160 128 T HA 0.006 4.356 4.350 -0.001 0.000 0.257 128 T C 1.082 175.992 174.700 0.350 0.000 1.147 128 T CA 0.142 62.426 62.100 0.307 0.000 1.064 128 T CB -0.418 68.505 68.868 0.092 0.000 0.949 128 T HN 0.582 nan 8.240 nan 0.000 0.526 129 D N 2.649 123.159 120.400 0.183 0.000 2.126 129 D HA -0.112 4.527 4.640 -0.001 0.000 0.190 129 D C 2.324 178.546 176.300 -0.130 0.000 1.001 129 D CA 1.807 55.777 54.000 -0.050 0.000 0.841 129 D CB -0.936 39.866 40.800 0.003 0.000 0.949 129 D HN 0.596 nan 8.370 nan 0.000 0.446 130 G N -1.049 107.720 108.800 -0.053 0.000 2.586 130 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.215 130 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.215 130 G C 1.005 175.680 174.900 -0.376 0.000 1.128 130 G CA -0.012 44.967 45.100 -0.202 0.000 0.774 130 G HN 0.230 nan 8.290 nan 0.000 0.543 131 F N 0.176 120.089 119.950 -0.061 0.000 2.693 131 F HA 0.427 4.953 4.527 -0.001 0.000 0.303 131 F C 1.127 176.832 175.800 -0.158 0.000 1.097 131 F CA -0.557 57.401 58.000 -0.070 0.000 1.330 131 F CB 0.250 39.247 39.000 -0.004 0.000 1.067 131 F HN -0.094 nan 8.300 nan 0.000 0.565 132 L N -0.400 120.715 121.223 -0.179 0.000 2.464 132 L HA 0.103 4.443 4.340 -0.001 0.000 0.264 132 L C -0.076 176.635 176.870 -0.266 0.000 1.199 132 L CA -0.351 54.214 54.840 -0.459 0.000 0.818 132 L CB 0.444 42.142 42.059 -0.601 0.000 1.102 132 L HN 0.040 nan 8.230 nan 0.000 0.473 133 Y N 1.503 121.715 120.300 -0.147 0.000 2.326 133 Y HA 0.163 4.712 4.550 -0.001 0.000 0.333 133 Y C -1.745 174.107 175.900 -0.080 0.000 1.240 133 Y CA -1.828 56.228 58.100 -0.073 0.000 1.365 133 Y CB 0.392 38.819 38.460 -0.054 0.000 1.289 133 Y HN 0.397 nan 8.280 nan 0.000 0.548 134 P HA -0.017 nan 4.420 nan 0.000 0.269 134 P C -0.074 177.240 177.300 0.024 0.000 1.215 134 P CA 0.065 63.194 63.100 0.048 0.000 0.780 134 P CB 0.677 32.399 31.700 0.035 0.000 0.898 135 N N 1.374 120.066 118.700 -0.013 0.000 2.149 135 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 135 N C 1.676 177.190 175.510 0.006 0.000 1.019 135 N CA 1.735 54.776 53.050 -0.015 0.000 0.857 135 N CB -0.909 37.558 38.487 -0.033 0.000 0.997 135 N HN 0.417 nan 8.380 nan 0.000 0.426 136 A N 0.982 123.801 122.820 -0.001 0.000 1.902 136 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 136 A C 2.235 179.810 177.584 -0.014 0.000 1.181 136 A CA 1.778 53.814 52.037 -0.002 0.000 0.623 136 A CB -0.523 18.472 19.000 -0.007 0.000 0.818 136 A HN 0.274 nan 8.150 nan 0.000 0.443 137 E N 0.182 120.370 120.200 -0.021 0.000 2.106 137 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 137 E C 1.807 178.353 176.600 -0.090 0.000 0.984 137 E CA 1.145 57.501 56.400 -0.074 0.000 0.806 137 E CB -0.398 29.251 29.700 -0.085 0.000 0.750 137 E HN 0.606 nan 8.360 nan 0.000 0.458 138 L N -0.044 121.164 121.223 -0.025 0.000 2.056 138 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 138 L C 2.687 179.560 176.870 0.005 0.000 1.078 138 L CA 1.302 56.136 54.840 -0.008 0.000 0.749 138 L CB -0.430 41.642 42.059 0.021 0.000 0.901 138 L HN 0.180 nan 8.230 nan 0.000 0.433 139 Q N -0.263 119.550 119.800 0.021 0.000 2.061 139 Q HA -0.268 4.071 4.340 -0.001 0.000 0.204 139 Q C 2.355 178.364 176.000 0.015 0.000 0.984 139 Q CA 1.757 57.583 55.803 0.037 0.000 0.846 139 Q CB -0.176 28.584 28.738 0.037 0.000 0.902 139 Q HN 0.306 nan 8.270 nan 0.000 0.421 140 R N 0.609 121.100 120.500 -0.014 0.000 2.096 140 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 140 R C 1.314 177.593 176.300 -0.035 0.000 1.127 140 R CA 1.245 57.328 56.100 -0.029 0.000 0.968 140 R CB 0.121 30.390 30.300 -0.052 0.000 0.861 140 R HN 0.142 nan 8.270 nan 0.000 0.440 141 R N 0.349 120.819 120.500 -0.051 0.000 2.356 141 R HA 0.125 4.465 4.340 -0.001 0.000 0.234 141 R C -0.168 176.126 176.300 -0.010 0.000 0.929 141 R CA -0.079 55.991 56.100 -0.051 0.000 1.084 141 R CB 0.068 30.310 30.300 -0.096 0.000 1.105 141 R HN 0.213 nan 8.270 nan 0.000 0.515 142 N N 1.001 119.716 118.700 0.026 0.000 2.727 142 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 142 N C -0.077 175.494 175.510 0.103 0.000 1.040 142 N CA 0.734 53.842 53.050 0.098 0.000 0.712 142 N CB -1.027 37.517 38.487 0.094 0.000 0.912 142 N HN 0.364 nan 8.380 nan 0.000 0.545 143 L N -0.999 120.245 121.223 0.033 0.000 3.086 143 L HA 0.228 4.568 4.340 -0.001 0.000 0.274 143 L C 1.785 178.623 176.870 -0.053 0.000 1.184 143 L CA -0.382 54.392 54.840 -0.110 0.000 1.002 143 L CB 0.012 42.027 42.059 -0.074 0.000 1.383 143 L HN 0.086 nan 8.230 nan 0.000 0.582 144 M N 0.638 120.314 119.600 0.127 0.000 2.426 144 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 144 M C 1.726 178.182 176.300 0.261 0.000 1.068 144 M CA 1.551 56.967 55.300 0.193 0.000 1.066 144 M CB -0.951 31.790 32.600 0.235 0.000 1.399 144 M HN 0.411 nan 8.290 nan 0.000 0.449 145 H N -2.312 116.814 119.070 0.095 0.000 2.486 145 H HA 0.376 4.931 4.556 -0.001 0.000 0.284 145 H C 0.455 175.809 175.328 0.044 0.000 1.103 145 H CA -0.170 55.938 56.048 0.101 0.000 1.089 145 H CB 0.087 29.884 29.762 0.059 0.000 1.603 145 H HN 0.221 nan 8.280 nan 0.000 0.557 146 R N 0.859 121.218 120.500 -0.234 0.000 2.590 146 R HA 0.150 4.489 4.340 -0.001 0.000 0.410 146 R C -0.109 176.319 176.300 0.213 0.000 1.010 146 R CA -0.410 55.562 56.100 -0.213 0.000 1.155 146 R CB 0.998 30.927 30.300 -0.617 0.000 1.455 146 R HN 0.094 nan 8.270 nan 0.000 0.567 147 K N 0.821 121.313 120.400 0.153 0.000 2.466 147 K HA 0.064 4.383 4.320 -0.001 0.000 0.278 147 K C 0.969 177.660 176.600 0.152 0.000 1.048 147 K CA 1.513 57.849 56.287 0.082 0.000 1.088 147 K CB 0.108 32.658 32.500 0.084 0.000 0.884 147 K HN 0.419 nan 8.250 nan 0.000 0.478 148 G N 3.608 112.451 108.800 0.073 0.000 2.307 148 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.210 148 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.210 148 G C -0.202 174.838 174.900 0.234 0.000 1.005 148 G CA -0.527 44.679 45.100 0.178 0.000 0.634 148 G HN 0.485 nan 8.290 nan 0.000 0.496 149 F N 1.681 121.700 119.950 0.114 0.000 2.450 149 F HA 0.461 4.988 4.527 -0.001 0.000 0.339 149 F C -0.314 175.609 175.800 0.206 0.000 1.146 149 F CA -1.200 56.861 58.000 0.102 0.000 1.267 149 F CB 0.791 39.805 39.000 0.023 0.000 1.178 149 F HN -0.145 nan 8.300 nan 0.000 0.585 150 P HA -0.254 nan 4.420 nan 0.000 0.216 150 P C 1.345 178.810 177.300 0.274 0.000 1.154 150 P CA 2.047 65.280 63.100 0.222 0.000 0.865 150 P CB -0.040 31.729 31.700 0.115 0.000 0.789 151 E N -0.086 120.260 120.200 0.243 0.000 2.338 151 E HA -0.113 4.236 4.350 -0.001 0.000 0.197 151 E C 1.490 178.246 176.600 0.259 0.000 1.007 151 E CA 1.526 58.053 56.400 0.211 0.000 0.849 151 E CB -0.944 28.835 29.700 0.132 0.000 0.774 151 E HN 0.335 nan 8.360 nan 0.000 0.506 152 S N -0.729 115.109 115.700 0.230 0.000 2.603 152 S HA 0.001 4.471 4.470 -0.001 0.000 0.220 152 S C 0.206 174.755 174.600 -0.085 0.000 0.967 152 S CA -0.390 57.877 58.200 0.111 0.000 0.920 152 S CB -0.501 62.676 63.200 -0.038 0.000 0.773 152 S HN 0.193 nan 8.310 nan 0.000 0.529 153 Y N 1.637 121.901 120.300 -0.061 0.000 2.420 153 Y HA 0.493 5.043 4.550 -0.001 0.000 0.334 153 Y C 0.498 176.062 175.900 -0.559 0.000 1.094 153 Y CA -1.534 56.390 58.100 -0.293 0.000 1.126 153 Y CB 0.678 39.057 38.460 -0.134 0.000 1.217 153 Y HN 0.044 nan 8.280 nan 0.000 0.462 154 N N 2.721 121.039 118.700 -0.636 0.000 2.895 154 N HA 0.048 4.787 4.740 -0.001 0.000 0.277 154 N C 0.657 176.118 175.510 -0.082 0.000 1.185 154 N CA 0.189 52.943 53.050 -0.493 0.000 1.106 154 N CB 0.023 38.302 38.487 -0.346 0.000 1.422 154 N HN 0.713 nan 8.380 nan 0.000 0.521 155 R N 0.750 121.232 120.500 -0.030 0.000 2.193 155 R HA -0.052 4.288 4.340 -0.001 0.000 0.229 155 R C 1.866 178.134 176.300 -0.053 0.000 1.110 155 R CA 0.845 56.914 56.100 -0.053 0.000 0.988 155 R CB 0.190 30.473 30.300 -0.028 0.000 0.871 155 R HN 0.421 nan 8.270 nan 0.000 0.458 156 R N 0.334 120.839 120.500 0.008 0.000 2.075 156 R HA -0.024 4.316 4.340 -0.001 0.000 0.226 156 R C 2.137 178.453 176.300 0.026 0.000 1.114 156 R CA 1.229 57.341 56.100 0.020 0.000 0.972 156 R CB -0.110 30.226 30.300 0.060 0.000 0.869 156 R HN 0.185 nan 8.270 nan 0.000 0.437 157 A N 1.188 124.051 122.820 0.071 0.000 1.902 157 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 157 A C 2.007 179.634 177.584 0.072 0.000 1.181 157 A CA 1.186 53.317 52.037 0.156 0.000 0.623 157 A CB -0.603 18.560 19.000 0.273 0.000 0.818 157 A HN 0.369 nan 8.150 nan 0.000 0.443 158 L N -1.145 119.923 121.223 -0.259 0.000 2.042 158 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 158 L C 2.370 179.055 176.870 -0.309 0.000 1.076 158 L CA 2.824 57.159 54.840 -0.841 0.000 0.749 158 L CB -0.535 41.059 42.059 -0.775 0.000 0.893 158 L HN 0.428 nan 8.230 nan 0.000 0.432 159 M N -0.537 118.966 119.600 -0.163 0.000 2.132 159 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 159 M C 2.371 178.653 176.300 -0.029 0.000 1.065 159 M CA 1.638 56.880 55.300 -0.096 0.000 1.122 159 M CB -0.428 32.122 32.600 -0.084 0.000 1.365 159 M HN 0.174 nan 8.290 nan 0.000 0.411 160 R N -1.302 119.210 120.500 0.020 0.000 2.105 160 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 160 R C 2.175 178.531 176.300 0.094 0.000 1.135 160 R CA 1.826 57.959 56.100 0.055 0.000 0.967 160 R CB -0.844 29.508 30.300 0.087 0.000 0.861 160 R HN 0.436 nan 8.270 nan 0.000 0.442 161 F N 1.160 121.104 119.950 -0.009 0.000 2.031 161 F HA -0.226 4.300 4.527 -0.001 0.000 0.295 161 F C 2.116 177.919 175.800 0.005 0.000 1.133 161 F CA 1.516 59.540 58.000 0.041 0.000 1.188 161 F CB -0.544 38.534 39.000 0.130 0.000 0.974 161 F HN -0.296 nan 8.300 nan 0.000 0.473 162 V N -0.086 119.780 119.914 -0.080 0.000 2.343 162 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 162 V C 2.325 178.324 176.094 -0.160 0.000 1.051 162 V CA 2.332 64.526 62.300 -0.178 0.000 1.036 162 V CB -1.328 30.483 31.823 -0.020 0.000 0.654 162 V HN 0.465 nan 8.190 nan 0.000 0.451 163 T N -0.475 114.018 114.554 -0.101 0.000 2.720 163 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 163 T C 2.161 176.804 174.700 -0.096 0.000 1.037 163 T CA 2.011 64.063 62.100 -0.080 0.000 1.144 163 T CB -0.339 68.498 68.868 -0.051 0.000 0.864 163 T HN 0.540 nan 8.240 nan 0.000 0.444 164 S N 0.372 116.002 115.700 -0.116 0.000 2.348 164 S HA -0.119 4.351 4.470 -0.001 0.000 0.221 164 S C 2.191 176.692 174.600 -0.165 0.000 1.033 164 S CA 1.409 59.534 58.200 -0.126 0.000 1.010 164 S CB -0.601 62.529 63.200 -0.117 0.000 0.891 164 S HN 0.284 nan 8.310 nan 0.000 0.442 165 V N 1.877 121.631 119.914 -0.267 0.000 2.332 165 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 165 V C 2.570 178.577 176.094 -0.145 0.000 1.055 165 V CA 2.311 64.467 62.300 -0.240 0.000 1.038 165 V CB -0.650 30.946 31.823 -0.377 0.000 0.651 165 V HN 0.543 nan 8.190 nan 0.000 0.450 166 K N 0.617 120.934 120.400 -0.138 0.000 2.228 166 K HA -0.099 4.220 4.320 -0.001 0.000 0.202 166 K C 2.040 178.578 176.600 -0.103 0.000 1.051 166 K CA 1.202 57.422 56.287 -0.113 0.000 0.960 166 K CB -0.164 32.282 32.500 -0.089 0.000 0.743 166 K HN 0.578 nan 8.250 nan 0.000 0.458 167 S N -0.686 114.965 115.700 -0.081 0.000 2.660 167 S HA 0.088 4.557 4.470 -0.001 0.000 0.228 167 S C 1.084 175.652 174.600 -0.054 0.000 0.966 167 S CA 0.457 58.624 58.200 -0.056 0.000 0.940 167 S CB -0.113 63.061 63.200 -0.043 0.000 0.773 167 S HN 0.508 nan 8.310 nan 0.000 0.535 168 G N 0.295 109.058 108.800 -0.062 0.000 2.131 168 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.223 168 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.223 168 G C 0.054 174.942 174.900 -0.019 0.000 0.990 168 G CA -0.013 45.064 45.100 -0.039 0.000 0.671 168 G HN 0.624 nan 8.290 nan 0.000 0.521 169 S N 0.081 115.760 115.700 -0.036 0.000 2.568 169 S HA 0.297 4.767 4.470 -0.001 0.000 0.282 169 S C 1.228 175.859 174.600 0.052 0.000 1.338 169 S CA 0.284 58.462 58.200 -0.036 0.000 1.045 169 S CB 0.862 63.998 63.200 -0.108 0.000 0.873 169 S HN 0.304 nan 8.310 nan 0.000 0.516 170 D N 0.209 120.665 120.400 0.094 0.000 2.144 170 D HA 0.082 4.722 4.640 -0.001 0.000 0.200 170 D C 0.078 176.635 176.300 0.427 0.000 0.978 170 D CA 1.568 55.742 54.000 0.290 0.000 0.833 170 D CB 0.030 41.016 40.800 0.311 0.000 0.961 170 D HN 0.678 nan 8.370 nan 0.000 0.470 171 Y N -2.485 117.874 120.300 0.099 0.000 2.604 171 Y HA 0.697 5.247 4.550 -0.001 0.000 0.331 171 Y C -1.649 174.291 175.900 0.068 0.000 1.158 171 Y CA -2.027 56.117 58.100 0.073 0.000 1.056 171 Y CB 0.766 39.272 38.460 0.077 0.000 1.330 171 Y HN -0.135 nan 8.280 nan 0.000 0.457 172 A N 1.071 123.958 122.820 0.112 0.000 2.539 172 A HA 0.868 5.187 4.320 -0.001 0.000 0.296 172 A C -1.546 176.272 177.584 0.390 0.000 1.073 172 A CA -0.695 51.414 52.037 0.121 0.000 0.700 172 A CB 1.113 20.086 19.000 -0.045 0.000 1.296 172 A HN 1.093 nan 8.150 nan 0.000 0.405 173 C N 0.693 120.240 119.300 0.411 0.000 2.561 173 C HA 0.961 5.421 4.460 -0.001 0.000 0.319 173 C C 0.512 175.590 174.990 0.146 0.000 1.198 173 C CA -0.234 58.965 59.018 0.302 0.000 1.665 173 C CB 0.935 28.787 27.740 0.188 0.000 2.258 173 C HN 1.273 nan 8.230 nan 0.000 0.493 174 A N 2.931 125.661 122.820 -0.151 0.000 2.435 174 A HA 0.935 5.254 4.320 -0.001 0.000 0.304 174 A C -3.004 174.290 177.584 -0.482 0.000 1.064 174 A CA -1.244 50.432 52.037 -0.602 0.000 0.727 174 A CB 0.975 19.401 19.000 -0.956 0.000 1.284 174 A HN 0.620 nan 8.150 nan 0.000 0.415 175 P HA 0.428 nan 4.420 nan 0.000 0.275 175 P C -0.831 176.288 177.300 -0.302 0.000 1.266 175 P CA -0.324 62.556 63.100 -0.365 0.000 0.793 175 P CB 0.633 32.126 31.700 -0.346 0.000 1.074 176 V N 0.464 120.283 119.914 -0.157 0.000 2.540 176 V HA 0.316 4.435 4.120 -0.001 0.000 0.302 176 V C -0.819 175.270 176.094 -0.009 0.000 1.035 176 V CA -0.561 61.694 62.300 -0.076 0.000 0.873 176 V CB 1.253 33.047 31.823 -0.048 0.000 0.992 176 V HN 0.397 nan 8.190 nan 0.000 0.428 177 Y N 2.855 123.082 120.300 -0.123 0.000 2.361 177 Y HA 0.606 5.156 4.550 -0.001 0.000 0.332 177 Y C 0.450 176.287 175.900 -0.105 0.000 1.101 177 Y CA -0.247 57.768 58.100 -0.142 0.000 1.137 177 Y CB 1.944 40.286 38.460 -0.195 0.000 1.207 177 Y HN 0.623 nan 8.280 nan 0.000 0.463 178 S N 4.828 120.109 115.700 -0.698 0.000 2.429 178 S HA 0.244 4.713 4.470 -0.001 0.000 0.302 178 S C 0.413 174.644 174.600 -0.614 0.000 1.115 178 S CA -0.503 57.444 58.200 -0.420 0.000 1.095 178 S CB 0.177 63.285 63.200 -0.154 0.000 0.987 178 S HN 0.909 nan 8.310 nan 0.000 0.474 179 H N 3.955 122.951 119.070 -0.123 0.000 2.502 179 H HA 0.025 4.581 4.556 -0.001 0.000 0.283 179 H C 1.603 176.987 175.328 0.093 0.000 1.015 179 H CA 0.938 57.040 56.048 0.090 0.000 1.298 179 H CB 0.296 30.178 29.762 0.199 0.000 1.411 179 H HN 0.555 nan 8.280 nan 0.000 0.556 180 L N 0.302 121.568 121.223 0.071 0.000 2.072 180 L HA -0.101 4.238 4.340 -0.001 0.000 0.205 180 L C 1.470 178.203 176.870 -0.228 0.000 1.079 180 L CA 1.837 56.634 54.840 -0.072 0.000 0.752 180 L CB -0.279 41.660 42.059 -0.200 0.000 0.906 180 L HN 0.124 nan 8.230 nan 0.000 0.436 181 H N -2.675 116.371 119.070 -0.040 0.000 2.551 181 H HA 0.077 4.632 4.556 -0.001 0.000 0.271 181 H C -0.221 175.022 175.328 -0.141 0.000 0.984 181 H CA 0.488 56.481 56.048 -0.091 0.000 1.164 181 H CB 0.029 29.710 29.762 -0.135 0.000 1.437 181 H HN 0.308 nan 8.280 nan 0.000 0.550 182 Y N 1.206 121.376 120.300 -0.217 0.000 3.721 182 Y HA -0.347 4.202 4.550 -0.001 0.000 0.218 182 Y C -0.889 174.883 175.900 -0.214 0.000 1.188 182 Y CA 0.968 58.987 58.100 -0.135 0.000 1.607 182 Y CB -1.212 37.174 38.460 -0.125 0.000 1.496 182 Y HN 0.380 nan 8.280 nan 0.000 0.626 183 D N -0.784 119.303 120.400 -0.523 0.000 2.622 183 D HA 0.379 5.018 4.640 -0.001 0.000 0.255 183 D C -0.543 175.544 176.300 -0.355 0.000 1.246 183 D CA -0.476 53.339 54.000 -0.308 0.000 0.795 183 D CB 1.102 41.791 40.800 -0.186 0.000 1.369 183 D HN -0.049 nan 8.370 nan 0.000 0.425 184 I N 1.779 122.316 120.570 -0.055 0.000 2.648 184 I HA 0.162 4.332 4.170 -0.001 0.000 0.284 184 I C 0.588 176.647 176.117 -0.096 0.000 1.153 184 I CA -0.008 61.282 61.300 -0.017 0.000 1.426 184 I CB 0.207 38.216 38.000 0.016 0.000 1.381 184 I HN 0.341 nan 8.210 nan 0.000 0.571 185 I N 8.045 128.556 120.570 -0.098 0.000 2.337 185 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 185 I C -1.965 174.105 176.117 -0.078 0.000 1.046 185 I CA -1.604 59.636 61.300 -0.100 0.000 1.324 185 I CB 0.507 38.456 38.000 -0.085 0.000 1.409 185 I HN 0.302 nan 8.210 nan 0.000 0.494 186 P HA 0.046 nan 4.420 nan 0.000 0.264 186 P C 0.927 178.197 177.300 -0.049 0.000 1.193 186 P CA 0.574 63.639 63.100 -0.059 0.000 0.763 186 P CB 0.639 32.302 31.700 -0.062 0.000 0.810 187 G N 2.011 110.789 108.800 -0.037 0.000 2.220 187 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.269 187 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.269 187 G C 0.509 175.392 174.900 -0.028 0.000 0.977 187 G CA 0.165 45.249 45.100 -0.027 0.000 0.634 187 G HN 0.877 nan 8.290 nan 0.000 0.539 188 A N 0.181 122.978 122.820 -0.039 0.000 2.351 188 A HA 0.710 5.030 4.320 -0.001 0.000 0.257 188 A C 0.367 177.925 177.584 -0.043 0.000 1.087 188 A CA 0.770 52.785 52.037 -0.037 0.000 0.798 188 A CB 0.392 19.366 19.000 -0.043 0.000 1.033 188 A HN 1.391 nan 8.150 nan 0.000 0.488 189 E N 0.733 120.915 120.200 -0.031 0.000 2.380 189 E HA 0.408 4.757 4.350 -0.001 0.000 0.281 189 E C -1.294 175.300 176.600 -0.009 0.000 0.999 189 E CA -0.779 55.602 56.400 -0.033 0.000 0.800 189 E CB 0.978 30.676 29.700 -0.004 0.000 1.228 189 E HN 0.581 nan 8.360 nan 0.000 0.436 190 Q N 2.200 121.991 119.800 -0.016 0.000 2.325 190 Q HA 0.417 4.756 4.340 -0.001 0.000 0.262 190 Q C -1.369 174.691 176.000 0.100 0.000 0.968 190 Q CA -0.798 55.023 55.803 0.030 0.000 0.877 190 Q CB 1.776 30.521 28.738 0.011 0.000 1.253 190 Q HN 0.503 nan 8.270 nan 0.000 0.448 191 V N 4.501 124.486 119.914 0.118 0.000 2.427 191 V HA 0.370 4.489 4.120 -0.001 0.000 0.286 191 V C -0.320 175.880 176.094 0.178 0.000 1.034 191 V CA -0.619 61.787 62.300 0.177 0.000 0.893 191 V CB 1.670 33.575 31.823 0.137 0.000 0.982 191 V HN 0.573 nan 8.190 nan 0.000 0.452 192 V N 6.120 126.173 119.914 0.232 0.000 2.409 192 V HA 0.492 4.612 4.120 -0.001 0.000 0.291 192 V C -0.013 176.130 176.094 0.081 0.000 1.020 192 V CA -0.735 61.655 62.300 0.151 0.000 0.848 192 V CB 1.736 33.678 31.823 0.198 0.000 0.990 192 V HN 0.809 nan 8.190 nan 0.000 0.430 193 R N 4.607 125.080 120.500 -0.044 0.000 2.247 193 R HA 0.376 4.716 4.340 -0.001 0.000 0.329 193 R C 0.315 176.241 176.300 -0.623 0.000 1.014 193 R CA -0.567 55.408 56.100 -0.209 0.000 0.907 193 R CB 0.331 30.468 30.300 -0.271 0.000 1.146 193 R HN 1.025 nan 8.270 nan 0.000 0.499 194 H N -0.239 118.860 119.070 0.048 0.000 2.166 194 H HA -0.142 4.413 4.556 -0.001 0.000 0.323 194 H C -2.366 172.974 175.328 0.021 0.000 0.936 194 H CA -0.568 55.490 56.048 0.018 0.000 1.073 194 H CB -1.394 28.382 29.762 0.023 0.000 1.592 194 H HN 0.331 nan 8.280 nan 0.000 0.346 195 P HA 0.042 nan 4.420 nan 0.000 0.272 195 P C 0.986 178.312 177.300 0.044 0.000 1.254 195 P CA -0.275 62.822 63.100 -0.005 0.000 0.795 195 P CB 0.838 32.540 31.700 0.003 0.000 1.022 196 D N -0.619 119.810 120.400 0.048 0.000 2.324 196 D HA 0.162 4.802 4.640 -0.001 0.000 0.212 196 D C 0.544 176.870 176.300 0.043 0.000 0.984 196 D CA 1.113 55.139 54.000 0.044 0.000 0.885 196 D CB 0.501 41.327 40.800 0.043 0.000 0.996 196 D HN 0.253 nan 8.370 nan 0.000 0.505 197 I N 1.294 121.891 120.570 0.045 0.000 2.607 197 I HA 0.197 4.367 4.170 -0.001 0.000 0.290 197 I C -1.488 174.670 176.117 0.068 0.000 1.129 197 I CA -0.904 60.440 61.300 0.074 0.000 1.042 197 I CB 3.065 41.076 38.000 0.019 0.000 1.242 197 I HN -0.232 nan 8.210 nan 0.000 0.421 198 L N 7.875 129.145 121.223 0.078 0.000 2.349 198 L HA 0.620 4.959 4.340 -0.001 0.000 0.278 198 L C -1.066 175.845 176.870 0.068 0.000 0.996 198 L CA -0.166 54.717 54.840 0.071 0.000 0.825 198 L CB 1.389 43.477 42.059 0.049 0.000 1.243 198 L HN 0.386 nan 8.230 nan 0.000 0.412 199 I N 5.870 126.485 120.570 0.074 0.000 2.321 199 I HA 0.297 4.466 4.170 -0.001 0.000 0.291 199 I C -0.921 175.236 176.117 0.066 0.000 0.998 199 I CA -0.708 60.618 61.300 0.044 0.000 1.227 199 I CB 1.635 39.667 38.000 0.053 0.000 1.368 199 I HN 0.447 nan 8.210 nan 0.000 0.466 200 L N 7.641 128.869 121.223 0.010 0.000 2.298 200 L HA 0.429 4.769 4.340 -0.001 0.000 0.284 200 L C -0.316 176.568 176.870 0.023 0.000 1.013 200 L CA 0.050 54.936 54.840 0.076 0.000 0.824 200 L CB 1.140 43.295 42.059 0.160 0.000 1.221 200 L HN 0.521 nan 8.230 nan 0.000 0.418 201 E N 3.851 124.091 120.200 0.066 0.000 2.176 201 E HA 0.737 5.086 4.350 -0.001 0.000 0.267 201 E C -0.996 175.640 176.600 0.059 0.000 0.893 201 E CA -0.486 55.942 56.400 0.047 0.000 0.761 201 E CB 1.818 31.553 29.700 0.059 0.000 1.133 201 E HN 0.819 nan 8.360 nan 0.000 0.409 202 G N 2.769 111.583 108.800 0.024 0.000 2.523 202 G HA2 0.199 4.158 3.960 -0.001 0.000 0.291 202 G HA3 0.199 4.158 3.960 -0.001 0.000 0.291 202 G C 0.423 175.303 174.900 -0.033 0.000 1.450 202 G CA -0.654 44.448 45.100 0.003 0.000 0.790 202 G HN 0.503 nan 8.290 nan 0.000 0.496 203 L N -0.051 121.149 121.223 -0.038 0.000 2.017 203 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 203 L C 2.764 179.581 176.870 -0.087 0.000 1.073 203 L CA 1.337 56.145 54.840 -0.053 0.000 0.745 203 L CB -0.433 41.612 42.059 -0.023 0.000 0.894 203 L HN 0.564 nan 8.230 nan 0.000 0.432 204 N N 0.433 119.035 118.700 -0.164 0.000 2.051 204 N HA -0.253 4.486 4.740 -0.001 0.000 0.199 204 N C 1.902 177.346 175.510 -0.110 0.000 1.045 204 N CA 2.350 55.265 53.050 -0.226 0.000 0.884 204 N CB -0.878 37.310 38.487 -0.497 0.000 1.082 204 N HN 0.275 nan 8.380 nan 0.000 0.495 205 V N -0.706 119.166 119.914 -0.070 0.000 2.356 205 V HA -0.287 3.833 4.120 -0.001 0.000 0.267 205 V C 1.761 177.936 176.094 0.135 0.000 1.133 205 V CA 2.042 64.389 62.300 0.078 0.000 1.116 205 V CB -1.121 30.844 31.823 0.236 0.000 0.735 205 V HN 0.367 nan 8.190 nan 0.000 0.455 206 L N -0.015 121.284 121.223 0.126 0.000 2.612 206 L HA 0.157 4.497 4.340 -0.001 0.000 0.230 206 L C 1.412 178.291 176.870 0.014 0.000 1.140 206 L CA 0.105 55.013 54.840 0.114 0.000 0.896 206 L CB -0.393 41.755 42.059 0.149 0.000 1.065 206 L HN 0.527 nan 8.230 nan 0.000 0.447 207 Q N 0.872 120.655 119.800 -0.029 0.000 2.364 207 Q HA 0.134 4.473 4.340 -0.001 0.000 0.267 207 Q C 0.132 176.090 176.000 -0.070 0.000 0.999 207 Q CA 0.267 56.042 55.803 -0.046 0.000 0.886 207 Q CB 1.093 29.798 28.738 -0.055 0.000 1.243 207 Q HN 0.210 nan 8.270 nan 0.000 0.415 208 T N -0.974 113.548 114.554 -0.053 0.000 2.948 208 T HA 0.869 5.218 4.350 -0.001 0.000 0.285 208 T C 0.132 174.804 174.700 -0.047 0.000 1.019 208 T CA -0.571 61.493 62.100 -0.060 0.000 1.013 208 T CB 1.964 70.802 68.868 -0.049 0.000 1.117 208 T HN 0.739 nan 8.240 nan 0.000 0.533 209 G N -0.015 108.757 108.800 -0.047 0.000 2.489 209 G HA2 0.562 4.521 3.960 -0.001 0.000 0.305 209 G HA3 0.562 4.521 3.960 -0.001 0.000 0.305 209 G C -2.351 172.530 174.900 -0.031 0.000 1.311 209 G CA -0.937 44.143 45.100 -0.034 0.000 0.813 209 G HN 0.536 nan 8.290 nan 0.000 0.480 210 P HA 0.128 nan 4.420 nan 0.000 0.239 210 P C 0.400 177.686 177.300 -0.023 0.000 1.184 210 P CA 0.990 64.078 63.100 -0.020 0.000 0.760 210 P CB 0.363 32.056 31.700 -0.012 0.000 0.884 211 T N -0.556 113.979 114.554 -0.031 0.000 2.864 211 T HA 0.393 4.743 4.350 -0.001 0.000 0.299 211 T C -1.229 173.440 174.700 -0.051 0.000 1.166 211 T CA -0.830 61.249 62.100 -0.034 0.000 1.007 211 T CB 1.067 69.918 68.868 -0.028 0.000 1.219 211 T HN -0.191 nan 8.240 nan 0.000 0.506 212 L N 3.694 124.884 121.223 -0.054 0.000 2.462 212 L HA 0.479 4.818 4.340 -0.001 0.000 0.272 212 L C -0.204 176.609 176.870 -0.096 0.000 1.166 212 L CA 0.895 55.691 54.840 -0.073 0.000 0.880 212 L CB -0.316 41.706 42.059 -0.063 0.000 1.142 212 L HN 0.711 nan 8.230 nan 0.000 0.473 213 M N 3.440 122.961 119.600 -0.132 0.000 2.821 213 M HA 0.290 4.769 4.480 -0.001 0.000 0.304 213 M C 1.226 177.365 176.300 -0.267 0.000 1.233 213 M CA -0.776 54.421 55.300 -0.173 0.000 0.851 213 M CB 1.616 34.118 32.600 -0.162 0.000 1.723 213 M HN 0.430 nan 8.290 nan 0.000 0.493 214 V N -1.891 117.826 119.914 -0.328 0.000 2.720 214 V HA -0.170 3.949 4.120 -0.001 0.000 0.256 214 V C 1.913 177.352 176.094 -1.092 0.000 1.082 214 V CA 2.161 64.149 62.300 -0.519 0.000 1.101 214 V CB -1.519 30.078 31.823 -0.377 0.000 0.693 214 V HN 1.023 nan 8.190 nan 0.000 0.479 215 S N -0.009 115.192 115.700 -0.832 0.000 2.423 215 S HA -0.217 4.253 4.470 -0.001 0.000 0.231 215 S C 1.596 175.862 174.600 -0.555 0.000 1.014 215 S CA 1.461 59.155 58.200 -0.843 0.000 0.965 215 S CB -0.723 62.297 63.200 -0.300 0.000 0.785 215 S HN 0.716 nan 8.310 nan 0.000 0.495 216 D N 1.149 121.312 120.400 -0.395 0.000 2.347 216 D HA 0.128 4.767 4.640 -0.001 0.000 0.215 216 D C 1.426 177.613 176.300 -0.188 0.000 0.976 216 D CA 0.614 54.479 54.000 -0.224 0.000 0.884 216 D CB 0.080 40.784 40.800 -0.160 0.000 0.915 216 D HN 0.452 nan 8.370 nan 0.000 0.526 217 L N -0.141 120.915 121.223 -0.279 0.000 2.640 217 L HA 0.191 4.530 4.340 -0.001 0.000 0.230 217 L C 0.706 177.593 176.870 0.029 0.000 1.123 217 L CA -0.145 54.624 54.840 -0.118 0.000 0.900 217 L CB 0.107 42.096 42.059 -0.117 0.000 1.146 217 L HN -0.141 nan 8.230 nan 0.000 0.484 218 F N 1.091 120.994 119.950 -0.078 0.000 2.484 218 F HA -0.010 4.516 4.527 -0.001 0.000 0.360 218 F C 1.212 176.918 175.800 -0.157 0.000 1.101 218 F CA -0.636 57.296 58.000 -0.113 0.000 1.251 218 F CB 1.007 39.958 39.000 -0.082 0.000 1.132 218 F HN 0.055 nan 8.300 nan 0.000 0.570 219 D N 2.367 122.697 120.400 -0.116 0.000 2.366 219 D HA 0.057 4.696 4.640 -0.001 0.000 0.205 219 D C -0.414 175.800 176.300 -0.143 0.000 1.022 219 D CA 0.881 54.683 54.000 -0.330 0.000 0.868 219 D CB 0.694 40.883 40.800 -1.019 0.000 0.953 219 D HN 0.283 nan 8.370 nan 0.000 0.514 220 F N 0.634 120.440 119.950 -0.240 0.000 2.665 220 F HA 0.302 4.828 4.527 -0.001 0.000 0.308 220 F C -1.480 174.274 175.800 -0.076 0.000 1.112 220 F CA -0.785 57.200 58.000 -0.025 0.000 0.972 220 F CB 1.688 40.797 39.000 0.182 0.000 1.295 220 F HN -0.239 nan 8.300 nan 0.000 0.440 221 S N 5.170 120.608 115.700 -0.437 0.000 2.540 221 S HA 0.813 5.282 4.470 -0.001 0.000 0.275 221 S C -1.911 172.594 174.600 -0.159 0.000 1.123 221 S CA -0.804 57.274 58.200 -0.203 0.000 0.907 221 S CB 1.875 65.020 63.200 -0.091 0.000 1.081 221 S HN 0.770 nan 8.310 nan 0.000 0.476 222 L N 2.856 124.085 121.223 0.011 0.000 2.334 222 L HA 0.593 4.932 4.340 -0.001 0.000 0.276 222 L C -1.487 175.431 176.870 0.079 0.000 1.014 222 L CA -0.901 53.978 54.840 0.066 0.000 0.815 222 L CB 1.941 44.060 42.059 0.099 0.000 1.268 222 L HN 0.916 nan 8.230 nan 0.000 0.428 223 Y N 3.311 123.587 120.300 -0.040 0.000 2.349 223 Y HA 0.463 5.013 4.550 -0.001 0.000 0.324 223 Y C -0.854 175.032 175.900 -0.024 0.000 1.005 223 Y CA -0.904 57.179 58.100 -0.028 0.000 1.240 223 Y CB 1.380 39.815 38.460 -0.040 0.000 1.117 223 Y HN 0.200 nan 8.280 nan 0.000 0.463 224 V N 6.015 125.815 119.914 -0.191 0.000 2.455 224 V HA 0.139 4.258 4.120 -0.001 0.000 0.273 224 V C -0.236 175.813 176.094 -0.074 0.000 1.045 224 V CA 0.124 62.383 62.300 -0.067 0.000 0.976 224 V CB 0.885 32.685 31.823 -0.039 0.000 0.993 224 V HN 0.766 nan 8.190 nan 0.000 0.475 225 D N 3.394 123.883 120.400 0.148 0.000 2.350 225 D HA 0.848 5.487 4.640 -0.001 0.000 0.238 225 D C -0.432 175.957 176.300 0.148 0.000 0.989 225 D CA -0.001 54.140 54.000 0.235 0.000 0.921 225 D CB 2.118 43.124 40.800 0.342 0.000 1.297 225 D HN 0.860 nan 8.370 nan 0.000 0.490 226 A N 1.735 124.615 122.820 0.100 0.000 2.601 226 A HA 0.552 4.872 4.320 -0.001 0.000 0.291 226 A C -0.968 176.568 177.584 -0.080 0.000 1.075 226 A CA -0.819 51.218 52.037 -0.000 0.000 0.671 226 A CB 1.079 20.042 19.000 -0.062 0.000 1.277 226 A HN 0.578 nan 8.150 nan 0.000 0.417 227 R N 0.709 121.121 120.500 -0.148 0.000 2.570 227 R HA 0.206 4.546 4.340 -0.001 0.000 0.277 227 R C 0.988 177.179 176.300 -0.181 0.000 1.039 227 R CA 0.196 56.214 56.100 -0.137 0.000 1.065 227 R CB 0.127 30.341 30.300 -0.144 0.000 0.964 227 R HN 0.738 nan 8.270 nan 0.000 0.428 228 I N 3.160 123.684 120.570 -0.077 0.000 2.335 228 I HA -0.272 3.898 4.170 -0.001 0.000 0.251 228 I C 1.006 177.073 176.117 -0.083 0.000 1.129 228 I CA 1.601 62.898 61.300 -0.006 0.000 1.402 228 I CB 0.161 38.212 38.000 0.085 0.000 1.069 228 I HN 0.759 nan 8.210 nan 0.000 0.424 229 E N 0.805 120.919 120.200 -0.144 0.000 2.106 229 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 229 E C 1.771 178.146 176.600 -0.375 0.000 0.984 229 E CA 1.285 57.566 56.400 -0.199 0.000 0.806 229 E CB -0.264 29.351 29.700 -0.142 0.000 0.750 229 E HN 0.515 nan 8.360 nan 0.000 0.458 230 D N 0.361 120.466 120.400 -0.492 0.000 2.097 230 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 230 D C 2.073 177.591 176.300 -1.303 0.000 0.984 230 D CA 0.870 54.351 54.000 -0.864 0.000 0.826 230 D CB -0.269 39.942 40.800 -0.981 0.000 0.973 230 D HN 0.202 nan 8.370 nan 0.000 0.460 231 I N 1.282 121.222 120.570 -1.050 0.000 2.194 231 I HA -0.263 3.906 4.170 -0.001 0.000 0.246 231 I C 2.565 178.271 176.117 -0.685 0.000 1.093 231 I CA 1.196 62.076 61.300 -0.700 0.000 1.355 231 I CB -0.341 37.560 38.000 -0.166 0.000 1.046 231 I HN 0.033 nan 8.210 nan 0.000 0.413 232 E N 0.854 120.448 120.200 -1.010 0.000 2.058 232 E HA -0.342 4.007 4.350 -0.001 0.000 0.194 232 E C 2.199 178.421 176.600 -0.629 0.000 0.997 232 E CA 1.697 57.235 56.400 -1.435 0.000 0.801 232 E CB -0.043 28.889 29.700 -1.281 0.000 0.746 232 E HN 0.340 nan 8.360 nan 0.000 0.450 233 Q N 0.110 119.639 119.800 -0.452 0.000 2.096 233 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 233 Q C 1.676 177.704 176.000 0.048 0.000 0.982 233 Q CA 2.061 57.749 55.803 -0.190 0.000 0.850 233 Q CB -0.510 28.123 28.738 -0.175 0.000 0.901 233 Q HN 0.424 nan 8.270 nan 0.000 0.422 234 W N -0.503 120.733 121.300 -0.106 0.000 2.381 234 W HA -0.121 4.539 4.660 -0.001 0.000 0.301 234 W C 2.233 178.758 176.519 0.010 0.000 1.205 234 W CA 0.786 58.131 57.345 0.000 0.000 1.285 234 W CB -1.640 27.837 29.460 0.029 0.000 1.133 234 W HN 0.305 nan 8.180 nan 0.000 0.521 235 Y N 0.988 121.332 120.300 0.073 0.000 2.070 235 Y HA -0.283 4.266 4.550 -0.001 0.000 0.280 235 Y C 2.437 178.388 175.900 0.084 0.000 1.148 235 Y CA 2.584 60.723 58.100 0.065 0.000 1.125 235 Y CB -0.851 37.578 38.460 -0.051 0.000 0.975 235 Y HN -0.267 nan 8.280 nan 0.000 0.492 236 V N -0.544 119.375 119.914 0.008 0.000 2.287 236 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 236 V C 2.687 178.783 176.094 0.003 0.000 1.053 236 V CA 2.164 64.440 62.300 -0.039 0.000 1.027 236 V CB -1.186 30.621 31.823 -0.026 0.000 0.646 236 V HN 0.564 nan 8.190 nan 0.000 0.447 237 S N -0.340 115.381 115.700 0.034 0.000 2.353 237 S HA -0.301 4.168 4.470 -0.001 0.000 0.222 237 S C 2.230 176.834 174.600 0.007 0.000 1.035 237 S CA 2.242 60.469 58.200 0.044 0.000 1.025 237 S CB -0.381 62.871 63.200 0.087 0.000 0.902 237 S HN 0.560 nan 8.310 nan 0.000 0.440 238 R N -0.863 119.628 120.500 -0.015 0.000 2.105 238 R HA -0.096 4.244 4.340 -0.001 0.000 0.239 238 R C 2.131 178.344 176.300 -0.145 0.000 1.135 238 R CA 1.763 57.812 56.100 -0.085 0.000 0.967 238 R CB -0.585 29.675 30.300 -0.067 0.000 0.861 238 R HN 0.561 nan 8.270 nan 0.000 0.442 239 F N 0.480 120.252 119.950 -0.297 0.000 2.102 239 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 239 F C 1.682 177.410 175.800 -0.119 0.000 1.105 239 F CA 1.235 59.075 58.000 -0.265 0.000 1.239 239 F CB -0.205 38.562 39.000 -0.388 0.000 0.991 239 F HN 0.013 nan 8.300 nan 0.000 0.474 240 L N 0.674 122.007 121.223 0.185 0.000 2.012 240 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 240 L C 2.742 179.600 176.870 -0.020 0.000 1.073 240 L CA 2.023 56.939 54.840 0.127 0.000 0.748 240 L CB -1.511 40.609 42.059 0.102 0.000 0.891 240 L HN 0.228 nan 8.230 nan 0.000 0.431 241 A N -1.171 121.606 122.820 -0.071 0.000 1.986 241 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 241 A C 2.207 179.661 177.584 -0.216 0.000 1.171 241 A CA 1.997 53.962 52.037 -0.119 0.000 0.640 241 A CB -0.618 18.311 19.000 -0.118 0.000 0.811 241 A HN 0.470 nan 8.150 nan 0.000 0.451 242 M N -1.300 118.069 119.600 -0.385 0.000 2.659 242 M HA -0.010 4.470 4.480 -0.001 0.000 0.243 242 M C 1.902 177.851 176.300 -0.585 0.000 1.111 242 M CA 0.486 55.374 55.300 -0.687 0.000 1.070 242 M CB -0.197 31.614 32.600 -1.316 0.000 1.525 242 M HN 0.373 nan 8.290 nan 0.000 0.517 243 R N 0.214 120.599 120.500 -0.191 0.000 2.120 243 R HA -0.085 4.255 4.340 -0.001 0.000 0.234 243 R C 1.925 178.234 176.300 0.015 0.000 1.123 243 R CA 1.833 57.967 56.100 0.056 0.000 0.975 243 R CB -0.393 29.957 30.300 0.083 0.000 0.866 243 R HN 0.431 nan 8.270 nan 0.000 0.446 244 T N -3.218 111.305 114.554 -0.050 0.000 3.105 244 T HA 0.095 4.445 4.350 -0.001 0.000 0.253 244 T C 1.233 175.897 174.700 -0.061 0.000 1.047 244 T CA 0.430 62.512 62.100 -0.030 0.000 0.944 244 T CB 0.440 69.292 68.868 -0.026 0.000 1.016 244 T HN 0.260 nan 8.240 nan 0.000 0.544 245 T N -0.615 113.863 114.554 -0.127 0.000 2.995 245 T HA 0.619 4.969 4.350 -0.001 0.000 0.170 245 T C 2.207 176.827 174.700 -0.134 0.000 0.844 245 T CA 0.473 62.493 62.100 -0.133 0.000 1.137 245 T CB -0.538 68.226 68.868 -0.173 0.000 2.193 245 T HN 0.112 nan 8.240 nan 0.000 0.384 246 A N 1.075 123.751 122.820 -0.239 0.000 1.858 246 A HA 0.117 4.436 4.320 -0.001 0.000 0.216 246 A C 2.111 179.704 177.584 0.016 0.000 1.190 246 A CA 1.715 53.654 52.037 -0.163 0.000 0.617 246 A CB -1.393 17.456 19.000 -0.252 0.000 0.827 246 A HN 0.547 nan 8.150 nan 0.000 0.443 247 F N 0.297 120.231 119.950 -0.027 0.000 2.269 247 F HA -0.018 4.509 4.527 -0.001 0.000 0.301 247 F C 2.713 178.593 175.800 0.135 0.000 1.082 247 F CA 0.052 58.061 58.000 0.016 0.000 1.360 247 F CB -1.233 37.712 39.000 -0.092 0.000 1.041 247 F HN 0.275 nan 8.300 nan 0.000 0.512 248 A N -0.808 122.150 122.820 0.231 0.000 1.972 248 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 248 A C 1.184 178.866 177.584 0.163 0.000 1.169 248 A CA 0.979 53.142 52.037 0.209 0.000 0.635 248 A CB -0.775 18.277 19.000 0.087 0.000 0.810 248 A HN 0.209 nan 8.150 nan 0.000 0.446 249 D N -0.318 120.126 120.400 0.074 0.000 2.401 249 D HA 0.131 4.770 4.640 -0.001 0.000 0.254 249 D C -1.827 174.340 176.300 -0.222 0.000 1.192 249 D CA -1.630 52.340 54.000 -0.049 0.000 0.885 249 D CB 1.081 41.860 40.800 -0.035 0.000 1.147 249 D HN 0.031 nan 8.370 nan 0.000 0.478 250 P HA -0.066 nan 4.420 nan 0.000 0.225 250 P C 0.684 177.805 177.300 -0.298 0.000 1.148 250 P CA 0.674 63.393 63.100 -0.636 0.000 0.779 250 P CB 0.389 31.866 31.700 -0.372 0.000 0.780 251 E N -0.885 119.210 120.200 -0.174 0.000 2.442 251 E HA 0.034 4.383 4.350 -0.001 0.000 0.195 251 E C 0.713 177.216 176.600 -0.161 0.000 1.030 251 E CA 0.274 56.607 56.400 -0.112 0.000 0.869 251 E CB -0.334 29.313 29.700 -0.088 0.000 0.857 251 E HN 0.110 nan 8.360 nan 0.000 0.505 252 S N 0.299 115.936 115.700 -0.106 0.000 2.549 252 S HA -0.060 4.410 4.470 -0.001 0.000 0.286 252 S C 1.006 175.584 174.600 -0.037 0.000 1.314 252 S CA -0.231 57.951 58.200 -0.031 0.000 1.062 252 S CB 0.579 63.866 63.200 0.145 0.000 0.865 252 S HN 0.218 nan 8.310 nan 0.000 0.498 253 H N 3.561 122.477 119.070 -0.258 0.000 2.521 253 H HA 0.114 4.669 4.556 -0.001 0.000 0.286 253 H C 0.108 175.038 175.328 -0.663 0.000 1.034 253 H CA 1.504 57.270 56.048 -0.471 0.000 1.278 253 H CB -0.008 29.351 29.762 -0.673 0.000 1.386 253 H HN 0.626 nan 8.280 nan 0.000 0.567 254 F N -1.330 118.536 119.950 -0.140 0.000 2.855 254 F HA 0.178 4.705 4.527 -0.001 0.000 0.317 254 F C 1.447 176.829 175.800 -0.697 0.000 1.169 254 F CA -0.331 57.280 58.000 -0.648 0.000 1.299 254 F CB -0.212 38.346 39.000 -0.736 0.000 0.962 254 F HN 0.203 nan 8.300 nan 0.000 0.506 255 H N 0.911 119.848 119.070 -0.221 0.000 2.422 255 H HA -0.207 4.348 4.556 -0.001 0.000 0.298 255 H C 2.445 177.668 175.328 -0.175 0.000 1.098 255 H CA 2.399 58.381 56.048 -0.111 0.000 1.315 255 H CB -0.218 29.528 29.762 -0.027 0.000 1.382 255 H HN 0.405 nan 8.280 nan 0.000 0.523 256 H N -1.839 117.021 119.070 -0.350 0.000 2.518 256 H HA -0.156 4.400 4.556 -0.001 0.000 0.289 256 H C 1.301 176.460 175.328 -0.281 0.000 1.051 256 H CA 1.218 57.084 56.048 -0.303 0.000 1.280 256 H CB -1.053 28.571 29.762 -0.229 0.000 1.380 256 H HN 0.563 nan 8.280 nan 0.000 0.566 257 Y N 0.979 120.689 120.300 -0.985 0.000 2.457 257 Y HA 0.100 4.649 4.550 -0.001 0.000 0.292 257 Y C 2.934 178.512 175.900 -0.537 0.000 1.125 257 Y CA 0.189 57.545 58.100 -1.239 0.000 1.254 257 Y CB 0.178 37.675 38.460 -1.605 0.000 1.012 257 Y HN 0.341 nan 8.280 nan 0.000 0.555 258 A N 0.590 123.318 122.820 -0.155 0.000 1.940 258 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 258 A C 2.256 179.886 177.584 0.077 0.000 1.176 258 A CA 1.795 53.843 52.037 0.018 0.000 0.631 258 A CB -0.884 18.105 19.000 -0.019 0.000 0.814 258 A HN 0.383 nan 8.150 nan 0.000 0.446 259 A N -1.616 121.266 122.820 0.103 0.000 2.235 259 A HA 0.396 4.716 4.320 -0.001 0.000 0.208 259 A C 0.343 178.122 177.584 0.325 0.000 1.172 259 A CA -0.239 51.905 52.037 0.178 0.000 0.786 259 A CB -0.451 18.624 19.000 0.125 0.000 0.804 259 A HN 0.279 nan 8.150 nan 0.000 0.479 260 F N 1.222 121.215 119.950 0.072 0.000 2.496 260 F HA 0.291 4.818 4.527 -0.001 0.000 0.344 260 F C 1.385 177.229 175.800 0.073 0.000 1.155 260 F CA -0.680 57.376 58.000 0.093 0.000 1.302 260 F CB 0.668 39.756 39.000 0.146 0.000 1.159 260 F HN 0.161 nan 8.300 nan 0.000 0.595 261 S N 0.468 116.280 115.700 0.187 0.000 2.616 261 S HA 0.228 4.698 4.470 -0.001 0.000 0.277 261 S C 0.568 175.250 174.600 0.137 0.000 1.234 261 S CA -0.806 57.464 58.200 0.117 0.000 1.028 261 S CB 1.184 64.411 63.200 0.045 0.000 0.988 261 S HN 0.517 nan 8.310 nan 0.000 0.522 262 D N 1.893 122.356 120.400 0.104 0.000 2.200 262 D HA -0.172 4.467 4.640 -0.001 0.000 0.192 262 D C 1.915 178.265 176.300 0.083 0.000 1.008 262 D CA 2.038 56.094 54.000 0.094 0.000 0.872 262 D CB -0.558 40.279 40.800 0.061 0.000 0.923 262 D HN 0.553 nan 8.370 nan 0.000 0.447 263 S N -0.102 115.633 115.700 0.058 0.000 2.348 263 S HA -0.200 4.270 4.470 -0.001 0.000 0.221 263 S C 1.864 176.489 174.600 0.041 0.000 1.033 263 S CA 1.721 59.943 58.200 0.037 0.000 1.010 263 S CB -0.230 62.980 63.200 0.017 0.000 0.891 263 S HN 0.457 nan 8.310 nan 0.000 0.442 264 Q N 0.129 119.952 119.800 0.039 0.000 2.297 264 Q HA 0.169 4.509 4.340 -0.001 0.000 0.204 264 Q C 2.150 178.270 176.000 0.199 0.000 0.962 264 Q CA 1.069 56.885 55.803 0.021 0.000 0.879 264 Q CB -0.375 28.262 28.738 -0.169 0.000 0.947 264 Q HN 0.562 nan 8.270 nan 0.000 0.462 265 A N 1.335 124.333 122.820 0.296 0.000 1.897 265 A HA -0.046 4.274 4.320 -0.001 0.000 0.215 265 A C 2.343 179.946 177.584 0.032 0.000 1.181 265 A CA 1.099 53.341 52.037 0.343 0.000 0.620 265 A CB -0.636 18.585 19.000 0.369 0.000 0.821 265 A HN 0.208 nan 8.150 nan 0.000 0.443 266 V N -0.269 119.668 119.914 0.038 0.000 2.343 266 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 266 V C 2.594 178.651 176.094 -0.062 0.000 1.051 266 V CA 2.020 64.302 62.300 -0.029 0.000 1.036 266 V CB -0.673 31.151 31.823 0.003 0.000 0.654 266 V HN 0.372 nan 8.190 nan 0.000 0.451 267 V N 0.216 120.119 119.914 -0.018 0.000 2.295 267 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 267 V C 2.696 178.767 176.094 -0.038 0.000 1.049 267 V CA 2.091 64.384 62.300 -0.012 0.000 1.024 267 V CB -1.138 30.691 31.823 0.010 0.000 0.648 267 V HN 0.569 nan 8.190 nan 0.000 0.447 268 A N -0.017 122.772 122.820 -0.052 0.000 1.877 268 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 268 A C 2.438 179.791 177.584 -0.385 0.000 1.186 268 A CA 2.257 54.215 52.037 -0.131 0.000 0.620 268 A CB -0.882 18.080 19.000 -0.063 0.000 0.822 268 A HN 0.582 nan 8.150 nan 0.000 0.443 269 A N -0.295 122.115 122.820 -0.683 0.000 1.902 269 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 269 A C 2.249 179.823 177.584 -0.018 0.000 1.181 269 A CA 1.643 53.297 52.037 -0.638 0.000 0.623 269 A CB -0.479 18.099 19.000 -0.703 0.000 0.818 269 A HN 0.554 nan 8.150 nan 0.000 0.443 270 R N -0.856 119.628 120.500 -0.026 0.000 2.096 270 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 270 R C 2.149 178.520 176.300 0.119 0.000 1.127 270 R CA 1.176 57.322 56.100 0.078 0.000 0.968 270 R CB -0.194 30.124 30.300 0.030 0.000 0.861 270 R HN 0.457 nan 8.270 nan 0.000 0.440 271 E N 0.924 121.157 120.200 0.055 0.000 2.072 271 E HA -0.136 4.214 4.350 -0.001 0.000 0.191 271 E C 1.965 178.614 176.600 0.083 0.000 0.985 271 E CA 1.100 57.540 56.400 0.067 0.000 0.801 271 E CB -0.023 29.709 29.700 0.052 0.000 0.750 271 E HN 0.340 nan 8.360 nan 0.000 0.452 272 I N 0.093 120.714 120.570 0.084 0.000 2.226 272 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 272 I C 2.544 178.689 176.117 0.046 0.000 1.100 272 I CA 0.958 62.319 61.300 0.101 0.000 1.374 272 I CB -0.466 37.627 38.000 0.156 0.000 1.057 272 I HN 0.275 nan 8.210 nan 0.000 0.413 273 W N 2.965 124.158 121.300 -0.177 0.000 2.358 273 W HA -0.214 4.445 4.660 -0.001 0.000 0.303 273 W C 2.680 179.122 176.519 -0.128 0.000 1.208 273 W CA 1.531 58.698 57.345 -0.297 0.000 1.274 273 W CB -0.313 28.959 29.460 -0.313 0.000 1.138 273 W HN 0.103 nan 8.180 nan 0.000 0.515 274 R N 0.291 120.834 120.500 0.072 0.000 2.073 274 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 274 R C 2.431 178.698 176.300 -0.055 0.000 1.134 274 R CA 2.834 58.938 56.100 0.008 0.000 0.952 274 R CB -0.744 29.608 30.300 0.086 0.000 0.850 274 R HN 0.222 nan 8.270 nan 0.000 0.433 275 T N -2.464 112.089 114.554 -0.002 0.000 3.043 275 T HA 0.118 4.467 4.350 -0.001 0.000 0.263 275 T C 1.735 176.476 174.700 0.067 0.000 1.094 275 T CA 0.611 62.732 62.100 0.035 0.000 1.127 275 T CB 0.097 69.008 68.868 0.071 0.000 0.905 275 T HN 0.225 nan 8.240 nan 0.000 0.490 276 I N 0.264 120.848 120.570 0.023 0.000 4.021 276 I HA 0.184 4.353 4.170 -0.001 0.000 0.245 276 I C 2.115 178.179 176.117 -0.089 0.000 1.093 276 I CA -0.321 61.057 61.300 0.130 0.000 1.702 276 I CB -0.057 38.046 38.000 0.172 0.000 1.597 276 I HN -0.047 nan 8.210 nan 0.000 0.443 277 N N 1.657 120.177 118.700 -0.299 0.000 2.094 277 N HA -0.228 4.511 4.740 -0.001 0.000 0.191 277 N C 1.820 176.785 175.510 -0.909 0.000 1.023 277 N CA 1.559 54.272 53.050 -0.561 0.000 0.857 277 N CB -0.467 37.675 38.487 -0.575 0.000 1.013 277 N HN 0.295 nan 8.380 nan 0.000 0.426 278 R N 0.874 120.631 120.500 -1.239 0.000 2.066 278 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 278 R C -0.685 175.314 176.300 -0.502 0.000 1.131 278 R CA 1.084 56.510 56.100 -1.123 0.000 0.955 278 R CB -0.772 28.871 30.300 -1.095 0.000 0.851 278 R HN 0.158 nan 8.270 nan 0.000 0.432 279 P HA -0.135 nan 4.420 nan 0.000 0.215 279 P C 0.382 177.583 177.300 -0.164 0.000 1.153 279 P CA 1.449 64.487 63.100 -0.104 0.000 0.853 279 P CB -0.128 31.629 31.700 0.095 0.000 0.788 280 N N -0.847 117.603 118.700 -0.417 0.000 2.244 280 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 280 N C 1.519 176.796 175.510 -0.388 0.000 1.016 280 N CA 0.737 53.358 53.050 -0.715 0.000 0.866 280 N CB -0.895 36.817 38.487 -1.293 0.000 0.980 280 N HN -0.086 nan 8.380 nan 0.000 0.430 281 L N -0.028 120.992 121.223 -0.339 0.000 2.027 281 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 281 L C 1.983 178.785 176.870 -0.114 0.000 1.074 281 L CA 1.468 56.186 54.840 -0.202 0.000 0.745 281 L CB -0.904 41.027 42.059 -0.213 0.000 0.898 281 L HN 0.034 nan 8.230 nan 0.000 0.433 282 V N -0.076 119.763 119.914 -0.124 0.000 2.307 282 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 282 V C 2.509 178.575 176.094 -0.046 0.000 1.045 282 V CA 2.153 64.414 62.300 -0.065 0.000 1.024 282 V CB -0.599 31.188 31.823 -0.061 0.000 0.651 282 V HN 0.505 nan 8.190 nan 0.000 0.449 283 E N -0.304 119.865 120.200 -0.051 0.000 2.158 283 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 283 E C 1.745 178.333 176.600 -0.020 0.000 0.982 283 E CA 0.972 57.363 56.400 -0.014 0.000 0.823 283 E CB 0.037 29.758 29.700 0.036 0.000 0.766 283 E HN 0.586 nan 8.360 nan 0.000 0.468 284 N N -0.418 118.245 118.700 -0.063 0.000 2.529 284 N HA 0.134 4.873 4.740 -0.001 0.000 0.231 284 N C 1.826 177.316 175.510 -0.033 0.000 1.072 284 N CA 0.253 53.273 53.050 -0.051 0.000 0.854 284 N CB 0.515 38.952 38.487 -0.083 0.000 1.465 284 N HN 0.055 nan 8.380 nan 0.000 0.452 285 I N 1.595 122.140 120.570 -0.041 0.000 2.206 285 I HA -0.113 4.056 4.170 -0.001 0.000 0.239 285 I C 2.272 178.473 176.117 0.141 0.000 1.078 285 I CA 0.794 62.117 61.300 0.039 0.000 1.367 285 I CB -0.326 37.677 38.000 0.005 0.000 1.078 285 I HN -0.042 nan 8.210 nan 0.000 0.413 286 L N 0.875 122.162 121.223 0.106 0.000 2.081 286 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 286 L C -0.484 176.374 176.870 -0.020 0.000 1.080 286 L CA 1.744 56.629 54.840 0.074 0.000 0.754 286 L CB -1.439 40.638 42.059 0.031 0.000 0.893 286 L HN 0.189 nan 8.230 nan 0.000 0.433 287 P HA -0.098 nan 4.420 nan 0.000 0.234 287 P C 1.155 178.438 177.300 -0.029 0.000 1.167 287 P CA 1.181 64.265 63.100 -0.027 0.000 0.763 287 P CB -0.089 31.603 31.700 -0.015 0.000 0.835 288 T N -4.974 109.575 114.554 -0.009 0.000 3.040 288 T HA 0.126 4.475 4.350 -0.001 0.000 0.250 288 T C 1.790 176.455 174.700 -0.058 0.000 1.058 288 T CA -0.202 61.900 62.100 0.002 0.000 0.988 288 T CB -0.274 68.632 68.868 0.064 0.000 0.993 288 T HN -0.037 nan 8.240 nan 0.000 0.519 289 R N 1.865 122.225 120.500 -0.233 0.000 2.091 289 R HA -0.018 4.321 4.340 -0.001 0.000 0.238 289 R C -0.822 175.285 176.300 -0.322 0.000 1.136 289 R CA 1.422 57.162 56.100 -0.600 0.000 0.959 289 R CB -1.205 28.470 30.300 -1.042 0.000 0.856 289 R HN 0.324 nan 8.270 nan 0.000 0.437 290 P HA -0.204 nan 4.420 nan 0.000 0.217 290 P C 0.238 177.591 177.300 0.088 0.000 1.148 290 P CA 1.714 64.803 63.100 -0.018 0.000 0.834 290 P CB -0.140 31.570 31.700 0.017 0.000 0.783 291 R N -1.517 118.994 120.500 0.019 0.000 2.466 291 R HA 0.501 4.840 4.340 -0.001 0.000 0.279 291 R C 0.143 176.452 176.300 0.015 0.000 0.976 291 R CA -0.256 55.865 56.100 0.035 0.000 1.081 291 R CB 0.034 30.340 30.300 0.009 0.000 1.215 291 R HN -0.088 nan 8.270 nan 0.000 0.546 292 A N 0.918 123.733 122.820 -0.009 0.000 2.409 292 A HA 0.269 4.589 4.320 -0.001 0.000 0.262 292 A C 0.899 178.432 177.584 -0.085 0.000 1.113 292 A CA -0.428 51.590 52.037 -0.033 0.000 0.790 292 A CB 0.793 19.795 19.000 0.003 0.000 1.046 292 A HN 0.358 nan 8.150 nan 0.000 0.496 293 T N 1.733 116.143 114.554 -0.240 0.000 2.665 293 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 293 T C 0.510 175.080 174.700 -0.216 0.000 1.035 293 T CA 1.677 63.560 62.100 -0.361 0.000 1.151 293 T CB -0.313 67.937 68.868 -1.031 0.000 0.862 293 T HN 0.472 nan 8.240 nan 0.000 0.438 294 L N 1.083 122.176 121.223 -0.218 0.000 2.410 294 L HA 0.615 4.955 4.340 -0.001 0.000 0.270 294 L C -1.356 175.483 176.870 -0.052 0.000 0.983 294 L CA -0.929 53.872 54.840 -0.064 0.000 0.822 294 L CB 2.198 44.297 42.059 0.066 0.000 1.285 294 L HN -0.121 nan 8.230 nan 0.000 0.409 295 V N 6.030 125.896 119.914 -0.080 0.000 2.417 295 V HA 0.452 4.572 4.120 -0.001 0.000 0.291 295 V C -0.241 175.800 176.094 -0.088 0.000 1.024 295 V CA -0.539 61.739 62.300 -0.036 0.000 0.861 295 V CB 1.665 33.429 31.823 -0.098 0.000 0.985 295 V HN 0.567 nan 8.190 nan 0.000 0.436 296 L N 6.090 127.287 121.223 -0.043 0.000 2.264 296 L HA 0.552 4.891 4.340 -0.001 0.000 0.287 296 L C 0.333 177.195 176.870 -0.014 0.000 1.039 296 L CA -0.414 54.364 54.840 -0.103 0.000 0.829 296 L CB 0.654 42.638 42.059 -0.125 0.000 1.211 296 L HN 0.530 nan 8.230 nan 0.000 0.427 297 R N 3.259 123.743 120.500 -0.028 0.000 2.265 297 R HA 0.398 4.738 4.340 -0.001 0.000 0.314 297 R C -0.558 175.769 176.300 0.045 0.000 1.053 297 R CA -0.481 55.631 56.100 0.020 0.000 0.931 297 R CB 1.281 31.580 30.300 -0.002 0.000 1.024 297 R HN 0.456 nan 8.270 nan 0.000 0.457 298 K N 1.934 122.394 120.400 0.100 0.000 2.182 298 K HA 0.225 4.545 4.320 -0.001 0.000 0.262 298 K C -0.670 176.026 176.600 0.161 0.000 0.957 298 K CA -0.812 55.569 56.287 0.158 0.000 0.842 298 K CB 1.526 34.195 32.500 0.282 0.000 1.099 298 K HN 0.423 nan 8.250 nan 0.000 0.438 299 D N 0.892 121.383 120.400 0.152 0.000 2.312 299 D HA 0.076 4.715 4.640 -0.001 0.000 0.248 299 D C 1.125 177.558 176.300 0.222 0.000 1.086 299 D CA -0.074 54.003 54.000 0.129 0.000 0.948 299 D CB 1.483 42.342 40.800 0.099 0.000 1.162 299 D HN 0.623 nan 8.370 nan 0.000 0.446 300 A N 1.535 124.450 122.820 0.159 0.000 2.104 300 A HA -0.249 4.071 4.320 -0.001 0.000 0.223 300 A C 1.131 178.951 177.584 0.394 0.000 1.164 300 A CA 2.066 54.237 52.037 0.225 0.000 0.659 300 A CB -0.512 18.544 19.000 0.093 0.000 0.808 300 A HN 0.617 nan 8.150 nan 0.000 0.465 301 D N -3.666 116.895 120.400 0.268 0.000 2.336 301 D HA 0.225 4.865 4.640 -0.001 0.000 0.228 301 D C 0.396 176.851 176.300 0.257 0.000 1.120 301 D CA 0.181 54.334 54.000 0.255 0.000 0.839 301 D CB -0.630 40.262 40.800 0.153 0.000 0.932 301 D HN 0.613 nan 8.370 nan 0.000 0.509 302 H N -1.970 117.129 119.070 0.049 0.000 3.641 302 H HA -0.197 4.358 4.556 -0.001 0.000 0.193 302 H C 0.079 175.383 175.328 -0.039 0.000 1.013 302 H CA 0.888 56.806 56.048 -0.216 0.000 1.212 302 H CB -2.065 27.414 29.762 -0.472 0.000 1.089 302 H HN 0.248 nan 8.280 nan 0.000 0.339 303 S N 0.535 116.312 115.700 0.128 0.000 2.510 303 S HA 0.338 4.807 4.470 -0.001 0.000 0.279 303 S C 0.545 175.201 174.600 0.094 0.000 1.284 303 S CA -0.627 57.633 58.200 0.100 0.000 1.059 303 S CB 0.172 63.425 63.200 0.089 0.000 0.901 303 S HN 0.323 nan 8.310 nan 0.000 0.491 304 I N 6.073 126.691 120.570 0.079 0.000 2.347 304 I HA 0.181 4.350 4.170 -0.001 0.000 0.294 304 I C 0.753 176.891 176.117 0.035 0.000 1.090 304 I CA -0.193 61.133 61.300 0.044 0.000 1.314 304 I CB 0.370 38.374 38.000 0.007 0.000 1.423 304 I HN 0.665 nan 8.210 nan 0.000 0.503 305 N N 6.368 125.090 118.700 0.036 0.000 2.170 305 N HA 0.256 4.995 4.740 -0.001 0.000 0.222 305 N C -0.086 175.448 175.510 0.039 0.000 1.218 305 N CA -0.000 53.077 53.050 0.046 0.000 0.889 305 N CB 0.913 39.434 38.487 0.057 0.000 1.083 305 N HN 0.546 nan 8.380 nan 0.000 0.520 306 R N -0.005 120.497 120.500 0.004 0.000 2.707 306 R HA 0.594 4.933 4.340 -0.001 0.000 0.272 306 R C -1.535 174.725 176.300 -0.068 0.000 1.011 306 R CA -0.600 55.504 56.100 0.007 0.000 0.893 306 R CB 1.860 32.169 30.300 0.014 0.000 1.233 306 R HN -0.138 nan 8.270 nan 0.000 0.464 307 L N 0.902 122.100 121.223 -0.041 0.000 2.466 307 L HA 0.564 4.903 4.340 -0.001 0.000 0.258 307 L C -0.799 176.088 176.870 0.028 0.000 0.973 307 L CA -0.560 54.187 54.840 -0.155 0.000 0.826 307 L CB 2.091 43.820 42.059 -0.550 0.000 1.372 307 L HN 0.426 nan 8.230 nan 0.000 0.409 308 R N 2.100 122.577 120.500 -0.037 0.000 2.451 308 R HA 0.723 5.062 4.340 -0.001 0.000 0.307 308 R C -1.844 174.496 176.300 0.067 0.000 0.965 308 R CA -0.725 55.386 56.100 0.017 0.000 0.865 308 R CB 1.554 31.755 30.300 -0.166 0.000 1.174 308 R HN 0.608 nan 8.270 nan 0.000 0.455 309 L N 3.496 124.874 121.223 0.259 0.000 2.325 309 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 309 L C -0.491 176.564 176.870 0.307 0.000 1.023 309 L CA -0.406 54.603 54.840 0.281 0.000 0.811 309 L CB 1.503 43.833 42.059 0.452 0.000 1.249 309 L HN 0.539 nan 8.230 nan 0.000 0.431 310 R N 3.731 124.371 120.500 0.234 0.000 2.210 310 R HA 0.200 4.540 4.340 -0.001 0.000 0.338 310 R C 0.633 177.012 176.300 0.131 0.000 1.062 310 R CA -0.124 56.091 56.100 0.192 0.000 0.902 310 R CB 0.640 31.001 30.300 0.102 0.000 1.050 310 R HN 0.715 nan 8.270 nan 0.000 0.461 311 K N 2.855 123.319 120.400 0.106 0.000 2.356 311 K HA 0.124 4.444 4.320 -0.001 0.000 0.195 311 K C 0.420 177.039 176.600 0.032 0.000 1.037 311 K CA 0.445 56.788 56.287 0.092 0.000 1.014 311 K CB 0.613 33.169 32.500 0.093 0.000 0.815 311 K HN 0.300 nan 8.250 nan 0.000 0.507 312 L N 0.000 121.210 121.223 -0.022 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 312 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502