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 2qzu_1_A DATA FIRST_RESID 18 DATA SEQUENCE GLQAQEKQPT PNLVFIXADQ YRGDAIGCIG KEPVKTPHLD KLASEGINFT DATA SEQUENCE NAISSYPVSS PARGXLXTGX YPIGSKVTGN CNSETAPYGV ELSQNARCWS DATA SEQUENCE DVLKDQGYNX GYIGKWHLDA PYKPYVDTYN NRGKVAWNEW CPPERRHGFD DATA SEQUENCE HWIAYGTYDY HLKPXYWNTT APRDSFYYVN QWGPEYEASK AIEYINGQKD DATA SEQUENCE QKQPFALVVS XNPPHTGYEL VPDRYKEIYK DLDVEALCKG RPDIPAKGTE DATA SEQUENCE XGDYFRNNIR NYYACITGVD ENVGRIIEAL KQNNLFDNTI VVFTSDHGIC DATA SEQUENCE XGAHENAGKD IFYEESXRIP XILSWPDQIK PRKSDPLXIA FADLYPTLLS DATA SEQUENCE XXGFSKEIPE TVQTFDLSNE VLTGKNKKDL VQPYYFVKFD NHATGYRGLR DATA SEQUENCE TDRYTYAVHA TDGKIDNVIL FDRTNDPHEX NNIASQQLKL THTFNRQLKT DATA SEQUENCE WLEKTNDPFA QYIKL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 18 G C 0.000 174.902 174.900 0.003 0.000 0.946 18 G CA 0.000 45.101 45.100 0.002 0.000 0.502 19 L N -0.550 120.676 121.223 0.004 0.000 2.307 19 L HA 0.512 4.854 4.340 0.002 0.000 0.211 19 L C 1.405 178.280 176.870 0.008 0.000 1.099 19 L CA 1.223 56.066 54.840 0.006 0.000 0.816 19 L CB -1.035 41.028 42.059 0.005 0.000 0.952 19 L HN 0.438 nan 8.230 nan 0.000 0.455 20 Q N 0.523 120.328 119.800 0.008 0.000 2.392 20 Q HA 0.554 4.895 4.340 0.002 0.000 0.262 20 Q C 0.567 176.574 176.000 0.012 0.000 1.003 20 Q CA 0.066 55.874 55.803 0.010 0.000 0.888 20 Q CB 1.004 29.747 28.738 0.008 0.000 1.260 20 Q HN 0.703 nan 8.270 nan 0.000 0.435 21 A N 1.730 124.558 122.820 0.014 0.000 2.488 21 A HA 0.441 4.762 4.320 0.002 0.000 0.249 21 A C 0.019 177.613 177.584 0.017 0.000 1.083 21 A CA 0.137 52.185 52.037 0.017 0.000 0.768 21 A CB 0.135 19.146 19.000 0.019 0.000 1.017 21 A HN 0.736 nan 8.150 nan 0.000 0.496 22 Q N 1.643 121.454 119.800 0.019 0.000 2.306 22 Q HA 0.554 4.896 4.340 0.002 0.000 0.269 22 Q C -0.134 175.878 176.000 0.021 0.000 1.053 22 Q CA -0.571 55.243 55.803 0.018 0.000 0.879 22 Q CB 0.089 28.837 28.738 0.015 0.000 1.344 22 Q HN 0.866 nan 8.270 nan 0.000 0.464 23 E N 1.323 121.535 120.200 0.020 0.000 2.608 23 E HA 0.034 4.385 4.350 0.002 0.000 0.259 23 E C -0.428 176.188 176.600 0.027 0.000 0.951 23 E CA 0.255 56.668 56.400 0.022 0.000 0.945 23 E CB 0.500 30.212 29.700 0.020 0.000 0.916 23 E HN 0.485 nan 8.360 nan 0.000 0.477 24 K N 3.120 123.538 120.400 0.031 0.000 2.326 24 K HA -0.017 4.304 4.320 0.002 0.000 0.275 24 K C -0.034 176.589 176.600 0.038 0.000 1.018 24 K CA -0.556 55.755 56.287 0.040 0.000 0.962 24 K CB 0.644 33.170 32.500 0.044 0.000 0.953 24 K HN 0.323 nan 8.250 nan 0.000 0.475 25 Q N 3.778 123.602 119.800 0.039 0.000 2.364 25 Q HA 0.031 4.372 4.340 0.002 0.000 0.267 25 Q C -1.576 174.452 176.000 0.046 0.000 0.999 25 Q CA -1.461 54.360 55.803 0.031 0.000 0.886 25 Q CB 0.833 29.575 28.738 0.006 0.000 1.243 25 Q HN 0.570 nan 8.270 nan 0.000 0.415 26 P HA -0.058 nan 4.420 nan 0.000 0.233 26 P C -0.051 177.274 177.300 0.041 0.000 1.167 26 P CA 0.763 63.889 63.100 0.043 0.000 0.770 26 P CB 0.419 32.140 31.700 0.036 0.000 0.837 27 T N -2.797 111.792 114.554 0.058 0.000 2.893 27 T HA 0.555 4.907 4.350 0.002 0.000 0.293 27 T C -3.098 171.655 174.700 0.087 0.000 1.027 27 T CA -2.376 59.761 62.100 0.061 0.000 0.988 27 T CB 2.545 71.466 68.868 0.089 0.000 1.043 27 T HN -0.165 nan 8.240 nan 0.000 0.461 28 P HA 0.298 nan 4.420 nan 0.000 0.276 28 P C -0.615 176.631 177.300 -0.090 0.000 1.252 28 P CA -0.536 62.511 63.100 -0.088 0.000 0.802 28 P CB 0.796 32.237 31.700 -0.432 0.000 1.035 29 N N -0.205 118.353 118.700 -0.237 0.000 2.379 29 N HA 0.472 5.214 4.740 0.002 0.000 0.260 29 N C -0.625 174.680 175.510 -0.341 0.000 1.254 29 N CA -0.508 52.296 53.050 -0.411 0.000 0.958 29 N CB 0.196 38.138 38.487 -0.909 0.000 1.208 29 N HN 0.318 nan 8.380 nan 0.000 0.532 30 L N 0.302 121.338 121.223 -0.312 0.000 2.470 30 L HA 0.520 4.862 4.340 0.002 0.000 0.268 30 L C -1.797 175.072 176.870 -0.001 0.000 0.964 30 L CA -0.591 54.168 54.840 -0.134 0.000 0.839 30 L CB 1.823 43.863 42.059 -0.031 0.000 1.276 30 L HN 0.272 nan 8.230 nan 0.000 0.403 31 V N 5.850 125.799 119.914 0.059 0.000 2.325 31 V HA 0.368 4.490 4.120 0.002 0.000 0.280 31 V C -0.840 175.364 176.094 0.183 0.000 1.016 31 V CA -0.289 62.123 62.300 0.187 0.000 0.818 31 V CB 1.086 33.038 31.823 0.214 0.000 1.019 31 V HN 0.636 nan 8.190 nan 0.000 0.434 32 F N 6.586 126.578 119.950 0.070 0.000 2.350 32 F HA 0.659 5.188 4.527 0.002 0.000 0.365 32 F C 0.009 175.829 175.800 0.033 0.000 1.122 32 F CA -0.398 57.623 58.000 0.035 0.000 1.139 32 F CB 0.411 39.436 39.000 0.043 0.000 1.220 32 F HN 0.323 nan 8.300 nan 0.000 0.499 36 D N 1.916 122.343 120.400 0.045 0.000 2.414 36 D HA 0.221 4.862 4.640 0.002 0.000 0.242 36 D C 0.634 176.990 176.300 0.093 0.000 1.129 36 D CA 1.176 55.180 54.000 0.007 0.000 0.885 36 D CB 0.862 41.682 40.800 0.034 0.000 1.198 36 D HN 0.806 nan 8.370 nan 0.000 0.437 37 Q N 1.672 121.407 119.800 -0.108 0.000 2.487 37 Q HA -0.286 4.055 4.340 0.002 0.000 0.279 37 Q C -1.560 174.636 176.000 0.326 0.000 1.228 37 Q CA 0.481 56.348 55.803 0.106 0.000 0.873 37 Q CB -1.411 27.559 28.738 0.388 0.000 1.260 37 Q HN 0.466 nan 8.270 nan 0.000 0.471 38 Y N 0.791 121.160 120.300 0.115 0.000 2.367 38 Y HA 0.402 4.953 4.550 0.002 0.000 0.342 38 Y C 0.083 176.110 175.900 0.211 0.000 0.979 38 Y CA -0.839 57.373 58.100 0.186 0.000 1.161 38 Y CB 0.620 39.141 38.460 0.102 0.000 1.155 38 Y HN 0.066 nan 8.280 nan 0.000 0.503 39 R N 3.241 124.025 120.500 0.473 0.000 2.491 39 R HA 0.127 4.468 4.340 0.002 0.000 0.283 39 R C 1.281 177.859 176.300 0.463 0.000 1.072 39 R CA 0.588 56.929 56.100 0.402 0.000 1.048 39 R CB 0.685 31.180 30.300 0.324 0.000 0.983 39 R HN 1.074 nan 8.270 nan 0.000 0.450 40 G N 2.141 111.140 108.800 0.331 0.000 2.442 40 G HA2 -0.255 3.707 3.960 0.002 0.000 0.219 40 G HA3 -0.255 3.707 3.960 0.002 0.000 0.219 40 G C 0.625 175.686 174.900 0.268 0.000 1.141 40 G CA 0.619 45.888 45.100 0.283 0.000 0.763 40 G HN 0.568 nan 8.290 nan 0.000 0.554 41 D N 0.656 121.197 120.400 0.235 0.000 2.349 41 D HA 0.153 4.795 4.640 0.002 0.000 0.224 41 D C 1.837 178.259 176.300 0.203 0.000 1.029 41 D CA 0.514 54.630 54.000 0.193 0.000 0.879 41 D CB 0.098 40.994 40.800 0.161 0.000 0.906 41 D HN 0.289 nan 8.370 nan 0.000 0.528 42 A N 0.885 123.864 122.820 0.265 0.000 3.019 42 A HA 0.292 4.613 4.320 0.002 0.000 0.262 42 A C 0.347 178.064 177.584 0.222 0.000 1.509 42 A CA -0.128 52.025 52.037 0.194 0.000 1.159 42 A CB -0.792 18.282 19.000 0.124 0.000 1.042 42 A HN 0.090 nan 8.150 nan 0.000 0.641 43 I N -0.700 119.987 120.570 0.195 0.000 2.436 43 I HA 0.294 4.465 4.170 0.002 0.000 0.289 43 I C 1.540 177.695 176.117 0.064 0.000 1.010 43 I CA -0.743 60.654 61.300 0.162 0.000 1.098 43 I CB 2.035 40.135 38.000 0.166 0.000 1.266 43 I HN 0.349 nan 8.210 nan 0.000 0.434 44 G N 3.951 112.764 108.800 0.022 0.000 2.476 44 G HA2 -0.290 3.672 3.960 0.002 0.000 0.218 44 G HA3 -0.290 3.672 3.960 0.002 0.000 0.218 44 G C 1.561 176.461 174.900 0.001 0.000 1.164 44 G CA 1.372 46.467 45.100 -0.009 0.000 0.768 44 G HN 0.858 nan 8.290 nan 0.000 0.560 45 C N -0.142 119.161 119.300 0.006 0.000 2.430 45 C HA 0.273 4.735 4.460 0.002 0.000 0.288 45 C C 2.590 177.590 174.990 0.016 0.000 1.448 45 C CA -0.085 58.935 59.018 0.004 0.000 1.784 45 C CB -1.277 26.462 27.740 -0.001 0.000 1.776 45 C HN 0.389 nan 8.230 nan 0.000 0.547 46 I N 1.500 122.089 120.570 0.032 0.000 2.928 46 I HA 0.119 4.290 4.170 0.002 0.000 0.266 46 I C 2.285 178.422 176.117 0.034 0.000 1.234 46 I CA 1.205 62.530 61.300 0.041 0.000 1.483 46 I CB -0.824 37.217 38.000 0.068 0.000 1.097 46 I HN 0.536 nan 8.210 nan 0.000 0.455 47 G N 1.656 110.471 108.800 0.025 0.000 2.179 47 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 47 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 47 G C 0.906 175.824 174.900 0.030 0.000 1.010 47 G CA 0.660 45.772 45.100 0.020 0.000 0.736 47 G HN 0.410 nan 8.290 nan 0.000 0.513 48 K N -0.509 119.917 120.400 0.043 0.000 2.335 48 K HA 0.182 4.503 4.320 0.002 0.000 0.195 48 K C 0.779 177.419 176.600 0.066 0.000 1.058 48 K CA 0.643 56.965 56.287 0.059 0.000 0.988 48 K CB 0.538 33.084 32.500 0.077 0.000 0.880 48 K HN 0.575 nan 8.250 nan 0.000 0.513 49 E N 0.912 121.141 120.200 0.048 0.000 2.317 49 E HA 0.162 4.514 4.350 0.002 0.000 0.270 49 E C -2.517 174.048 176.600 -0.059 0.000 0.885 49 E CA -2.051 54.370 56.400 0.036 0.000 0.760 49 E CB 1.981 31.727 29.700 0.078 0.000 1.227 49 E HN -0.131 nan 8.360 nan 0.000 0.434 50 P HA 0.046 nan 4.420 nan 0.000 0.235 50 P C -0.253 176.938 177.300 -0.181 0.000 1.725 50 P CA 0.122 63.181 63.100 -0.068 0.000 0.894 50 P CB -0.083 31.639 31.700 0.036 0.000 1.704 51 V N 0.803 120.480 119.914 -0.394 0.000 2.567 51 V HA 0.239 4.361 4.120 0.002 0.000 0.289 51 V C 0.101 176.131 176.094 -0.107 0.000 1.049 51 V CA -0.702 61.326 62.300 -0.454 0.000 0.969 51 V CB 1.085 32.433 31.823 -0.792 0.000 0.995 51 V HN 0.062 nan 8.190 nan 0.000 0.471 52 K N 4.327 124.758 120.400 0.051 0.000 2.253 52 K HA 0.439 4.761 4.320 0.002 0.000 0.277 52 K C -0.248 176.365 176.600 0.023 0.000 1.053 52 K CA -0.022 56.275 56.287 0.017 0.000 0.892 52 K CB 1.124 33.619 32.500 -0.008 0.000 1.102 52 K HN 0.846 nan 8.250 nan 0.000 0.469 53 T N -0.458 114.089 114.554 -0.011 0.000 3.658 53 T HA 0.184 4.535 4.350 0.002 0.000 0.245 53 T C -1.764 172.898 174.700 -0.063 0.000 1.292 53 T CA -1.488 60.606 62.100 -0.009 0.000 1.598 53 T CB 0.660 69.537 68.868 0.015 0.000 0.861 53 T HN 0.252 nan 8.240 nan 0.000 0.663 54 P HA -0.176 nan 4.420 nan 0.000 0.216 54 P C 1.098 178.234 177.300 -0.274 0.000 1.150 54 P CA 1.269 64.234 63.100 -0.225 0.000 0.837 54 P CB 0.038 31.549 31.700 -0.316 0.000 0.786 55 H N -0.422 118.615 119.070 -0.056 0.000 2.395 55 H HA 0.099 4.657 4.556 0.002 0.000 0.299 55 H C 2.293 177.557 175.328 -0.106 0.000 1.070 55 H CA 0.837 56.840 56.048 -0.075 0.000 1.356 55 H CB -0.585 29.132 29.762 -0.075 0.000 1.401 55 H HN 0.165 nan 8.280 nan 0.000 0.524 56 L N 0.531 121.723 121.223 -0.052 0.000 2.156 56 L HA -0.127 4.215 4.340 0.002 0.000 0.208 56 L C 1.985 178.817 176.870 -0.064 0.000 1.095 56 L CA 0.737 55.494 54.840 -0.137 0.000 0.770 56 L CB -0.156 41.744 42.059 -0.266 0.000 0.914 56 L HN 0.080 nan 8.230 nan 0.000 0.439 57 D N 0.159 120.527 120.400 -0.053 0.000 2.117 57 D HA -0.195 4.447 4.640 0.002 0.000 0.197 57 D C 2.081 178.366 176.300 -0.025 0.000 0.987 57 D CA 1.088 55.066 54.000 -0.036 0.000 0.829 57 D CB 0.020 40.791 40.800 -0.047 0.000 0.961 57 D HN 0.043 nan 8.370 nan 0.000 0.460 58 K N 0.712 121.093 120.400 -0.032 0.000 2.057 58 K HA -0.090 4.232 4.320 0.002 0.000 0.207 58 K C 1.953 178.567 176.600 0.023 0.000 1.049 58 K CA 0.571 56.850 56.287 -0.013 0.000 0.931 58 K CB -0.670 31.816 32.500 -0.024 0.000 0.714 58 K HN 0.054 nan 8.250 nan 0.000 0.440 59 L N 0.514 121.757 121.223 0.033 0.000 2.042 59 L HA -0.050 4.292 4.340 0.002 0.000 0.210 59 L C 2.119 179.041 176.870 0.086 0.000 1.076 59 L CA 2.244 57.139 54.840 0.092 0.000 0.749 59 L CB -1.050 41.053 42.059 0.074 0.000 0.893 59 L HN 0.250 nan 8.230 nan 0.000 0.432 60 A N -0.959 121.883 122.820 0.037 0.000 1.902 60 A HA -0.225 4.096 4.320 0.002 0.000 0.217 60 A C 2.469 180.061 177.584 0.014 0.000 1.181 60 A CA 2.023 54.071 52.037 0.019 0.000 0.623 60 A CB -1.152 17.849 19.000 0.001 0.000 0.818 60 A HN 0.669 nan 8.150 nan 0.000 0.443 61 S N -0.186 115.525 115.700 0.018 0.000 2.447 61 S HA -0.114 4.357 4.470 0.002 0.000 0.233 61 S C 1.249 175.871 174.600 0.037 0.000 1.006 61 S CA 1.317 59.527 58.200 0.016 0.000 0.957 61 S CB -0.356 62.850 63.200 0.009 0.000 0.773 61 S HN 0.685 nan 8.310 nan 0.000 0.507 62 E N 0.680 120.926 120.200 0.077 0.000 2.474 62 E HA 0.336 4.688 4.350 0.002 0.000 0.195 62 E C 0.989 177.648 176.600 0.099 0.000 1.039 62 E CA 0.167 56.640 56.400 0.122 0.000 0.881 62 E CB 0.649 30.495 29.700 0.244 0.000 0.970 62 E HN 0.668 nan 8.360 nan 0.000 0.486 63 G N 0.707 109.542 108.800 0.057 0.000 3.111 63 G HA2 0.524 4.485 3.960 0.002 0.000 0.158 63 G HA3 0.524 4.485 3.960 0.002 0.000 0.158 63 G C -1.076 173.799 174.900 -0.041 0.000 1.161 63 G CA -0.691 44.424 45.100 0.026 0.000 1.025 63 G HN 0.004 nan 8.290 nan 0.000 0.619 64 I N 0.855 121.370 120.570 -0.091 0.000 2.569 64 I HA 0.374 4.545 4.170 0.002 0.000 0.296 64 I C -0.813 175.125 176.117 -0.297 0.000 1.028 64 I CA -0.610 60.530 61.300 -0.267 0.000 1.082 64 I CB 2.451 40.160 38.000 -0.486 0.000 1.264 64 I HN 0.417 nan 8.210 nan 0.000 0.429 65 N N 4.984 123.496 118.700 -0.314 0.000 2.518 65 N HA 0.398 5.139 4.740 0.002 0.000 0.254 65 N C -1.436 173.941 175.510 -0.222 0.000 0.979 65 N CA -0.544 52.405 53.050 -0.169 0.000 0.930 65 N CB 0.753 39.203 38.487 -0.062 0.000 1.152 65 N HN 0.348 nan 8.380 nan 0.000 0.505 66 F N 2.378 122.357 119.950 0.049 0.000 2.462 66 F HA 0.132 4.661 4.527 0.002 0.000 0.354 66 F C 1.924 177.756 175.800 0.054 0.000 1.192 66 F CA -0.435 57.593 58.000 0.046 0.000 1.173 66 F CB 0.720 39.748 39.000 0.046 0.000 1.402 66 F HN 0.460 nan 8.300 nan 0.000 0.595 67 T N -2.504 112.154 114.554 0.173 0.000 3.163 67 T HA -0.047 4.304 4.350 0.002 0.000 0.260 67 T C 0.984 175.763 174.700 0.131 0.000 1.156 67 T CA 0.601 62.780 62.100 0.132 0.000 1.072 67 T CB -0.224 68.694 68.868 0.082 0.000 0.937 67 T HN 0.331 nan 8.240 nan 0.000 0.528 68 N N 1.029 119.819 118.700 0.151 0.000 2.238 68 N HA 0.409 5.151 4.740 0.002 0.000 0.235 68 N C 0.134 175.709 175.510 0.109 0.000 1.209 68 N CA -0.125 52.992 53.050 0.111 0.000 0.879 68 N CB 0.928 39.466 38.487 0.085 0.000 1.136 68 N HN 0.542 nan 8.380 nan 0.000 0.517 69 A N 1.139 124.042 122.820 0.138 0.000 2.462 69 A HA 0.458 4.780 4.320 0.002 0.000 0.243 69 A C 0.444 178.101 177.584 0.121 0.000 1.076 69 A CA 0.071 52.175 52.037 0.112 0.000 0.773 69 A CB -0.168 18.911 19.000 0.131 0.000 1.010 69 A HN 0.326 nan 8.150 nan 0.000 0.493 70 I N -1.212 119.434 120.570 0.126 0.000 3.264 70 I HA 0.783 4.954 4.170 0.002 0.000 0.315 70 I C -0.201 176.039 176.117 0.205 0.000 1.154 70 I CA -0.726 60.667 61.300 0.154 0.000 0.962 70 I CB 2.092 40.176 38.000 0.139 0.000 1.265 70 I HN 0.377 nan 8.210 nan 0.000 0.463 71 S N 0.712 116.546 115.700 0.223 0.000 2.596 71 S HA 0.468 4.939 4.470 0.002 0.000 0.318 71 S C 0.482 175.279 174.600 0.328 0.000 1.097 71 S CA -0.405 57.960 58.200 0.274 0.000 1.080 71 S CB 1.036 64.343 63.200 0.179 0.000 0.991 71 S HN 0.684 nan 8.310 nan 0.000 0.471 72 S N 3.430 119.360 115.700 0.383 0.000 2.382 72 S HA -0.021 4.451 4.470 0.002 0.000 0.228 72 S C -0.006 174.861 174.600 0.444 0.000 1.027 72 S CA 1.031 59.483 58.200 0.420 0.000 0.991 72 S CB -0.213 63.295 63.200 0.514 0.000 0.823 72 S HN 0.786 nan 8.310 nan 0.000 0.469 73 Y N 2.933 123.407 120.300 0.290 0.000 2.805 73 Y HA 0.347 4.899 4.550 0.002 0.000 0.339 73 Y C -2.752 173.266 175.900 0.196 0.000 1.012 73 Y CA -3.675 54.543 58.100 0.197 0.000 1.262 73 Y CB 0.895 39.437 38.460 0.137 0.000 1.100 73 Y HN 0.036 nan 8.280 nan 0.000 0.559 74 P HA 0.084 nan 4.420 nan 0.000 0.238 74 P C -0.854 176.495 177.300 0.082 0.000 1.729 74 P CA 0.675 63.957 63.100 0.304 0.000 1.055 74 P CB 0.152 32.025 31.700 0.288 0.000 1.980 75 V N 0.333 120.289 119.914 0.069 0.000 2.932 75 V HA 0.144 4.265 4.120 0.002 0.000 0.307 75 V C 1.691 177.839 176.094 0.091 0.000 1.147 75 V CA -0.425 61.841 62.300 -0.057 0.000 0.951 75 V CB 1.548 33.311 31.823 -0.100 0.000 1.031 75 V HN 0.187 nan 8.190 nan 0.000 0.426 76 S N 2.714 118.549 115.700 0.225 0.000 2.444 76 S HA -0.198 4.274 4.470 0.002 0.000 0.225 76 S C 2.038 176.642 174.600 0.007 0.000 1.042 76 S CA 2.832 61.179 58.200 0.246 0.000 1.132 76 S CB -0.148 63.301 63.200 0.415 0.000 1.099 76 S HN 0.869 nan 8.310 nan 0.000 0.417 77 S N 2.499 118.064 115.700 -0.224 0.000 2.359 77 S HA -0.034 4.437 4.470 0.002 0.000 0.224 77 S C -0.593 173.843 174.600 -0.274 0.000 1.035 77 S CA 1.756 59.725 58.200 -0.386 0.000 1.018 77 S CB -1.524 61.322 63.200 -0.590 0.000 0.876 77 S HN 0.503 nan 8.310 nan 0.000 0.448 78 P HA -0.067 nan 4.420 nan 0.000 0.215 78 P C 1.527 178.742 177.300 -0.142 0.000 1.157 78 P CA 1.564 64.439 63.100 -0.375 0.000 0.868 78 P CB -0.132 30.983 31.700 -0.976 0.000 0.788 79 A N -0.129 122.674 122.820 -0.029 0.000 1.877 79 A HA -0.218 4.103 4.320 0.002 0.000 0.216 79 A C 2.224 180.015 177.584 0.346 0.000 1.186 79 A CA 1.661 53.828 52.037 0.217 0.000 0.620 79 A CB -1.132 17.975 19.000 0.177 0.000 0.822 79 A HN 0.072 nan 8.150 nan 0.000 0.443 80 R N -0.182 120.442 120.500 0.207 0.000 2.120 80 R HA 0.010 4.351 4.340 0.002 0.000 0.234 80 R C 1.564 177.832 176.300 -0.054 0.000 1.123 80 R CA 0.485 56.668 56.100 0.138 0.000 0.975 80 R CB -0.597 29.682 30.300 -0.035 0.000 0.866 80 R HN 0.502 nan 8.270 nan 0.000 0.446 89 P HA -0.231 nan 4.420 nan 0.000 0.217 89 P C 1.384 178.605 177.300 -0.131 0.000 1.158 89 P CA 2.228 65.233 63.100 -0.158 0.000 0.887 89 P CB 0.398 32.027 31.700 -0.117 0.000 0.792 90 I N -0.134 120.349 120.570 -0.146 0.000 2.208 90 I HA -0.139 4.032 4.170 0.002 0.000 0.245 90 I C 2.740 178.833 176.117 -0.039 0.000 1.097 90 I CA 2.019 63.266 61.300 -0.089 0.000 1.363 90 I CB -2.297 35.669 38.000 -0.056 0.000 1.051 90 I HN 0.054 nan 8.210 nan 0.000 0.413 91 G N 0.502 109.272 108.800 -0.050 0.000 2.403 91 G HA2 -0.198 3.764 3.960 0.002 0.000 0.216 91 G HA3 -0.198 3.764 3.960 0.002 0.000 0.216 91 G C 1.758 176.622 174.900 -0.060 0.000 1.154 91 G CA 1.022 46.092 45.100 -0.050 0.000 0.784 91 G HN 0.525 nan 8.290 nan 0.000 0.538 92 S N -0.171 115.481 115.700 -0.079 0.000 2.453 92 S HA 0.027 4.499 4.470 0.002 0.000 0.231 92 S C 1.524 176.085 174.600 -0.066 0.000 1.005 92 S CA 1.490 59.638 58.200 -0.086 0.000 0.949 92 S CB -0.114 63.023 63.200 -0.106 0.000 0.774 92 S HN 0.501 nan 8.310 nan 0.000 0.510 93 K N -1.200 119.174 120.400 -0.043 0.000 3.587 93 K HA -0.113 4.209 4.320 0.002 0.000 0.294 93 K C -0.699 175.888 176.600 -0.022 0.000 1.279 93 K CA 0.958 57.241 56.287 -0.007 0.000 1.004 93 K CB -2.060 30.441 32.500 0.002 0.000 1.276 93 K HN 0.392 nan 8.250 nan 0.000 0.459 94 V N 2.782 122.651 119.914 -0.074 0.000 2.222 94 V HA 0.034 4.155 4.120 0.002 0.000 0.253 94 V C 1.519 177.536 176.094 -0.129 0.000 1.210 94 V CA 0.805 63.034 62.300 -0.118 0.000 1.079 94 V CB 0.337 32.054 31.823 -0.176 0.000 1.265 94 V HN 0.379 nan 8.190 nan 0.000 0.494 95 T N -0.367 114.149 114.554 -0.063 0.000 3.100 95 T HA 0.370 4.721 4.350 0.002 0.000 0.253 95 T C 0.831 175.510 174.700 -0.036 0.000 1.118 95 T CA 0.563 62.655 62.100 -0.014 0.000 1.058 95 T CB 0.504 69.378 68.868 0.010 0.000 0.953 95 T HN 0.735 nan 8.240 nan 0.000 0.515 96 G N 0.074 108.793 108.800 -0.134 0.000 2.663 96 G HA2 0.513 4.474 3.960 0.002 0.000 0.299 96 G HA3 0.513 4.474 3.960 0.002 0.000 0.299 96 G C -1.582 173.166 174.900 -0.254 0.000 1.372 96 G CA -1.288 43.716 45.100 -0.160 0.000 0.781 96 G HN 0.248 nan 8.290 nan 0.000 0.491 97 N N -1.220 117.346 118.700 -0.224 0.000 2.479 97 N HA 0.289 5.031 4.740 0.002 0.000 0.257 97 N C -0.188 175.094 175.510 -0.380 0.000 1.232 97 N CA 0.056 52.952 53.050 -0.256 0.000 0.920 97 N CB 0.714 39.216 38.487 0.025 0.000 1.105 97 N HN 0.435 nan 8.380 nan 0.000 0.444 98 C N 2.682 121.734 119.300 -0.414 0.000 2.499 98 C HA 0.381 4.843 4.460 0.002 0.000 0.386 98 C C 0.212 175.017 174.990 -0.309 0.000 1.293 98 C CA -0.377 58.467 59.018 -0.289 0.000 1.884 98 C CB -1.650 25.976 27.740 -0.190 0.000 2.509 98 C HN 0.943 nan 8.230 nan 0.000 0.566 99 N N -0.130 118.303 118.700 -0.444 0.000 3.355 99 N HA 0.151 4.893 4.740 0.002 0.000 0.238 99 N C 0.187 175.450 175.510 -0.413 0.000 1.466 99 N CA -0.147 52.511 53.050 -0.654 0.000 0.882 99 N CB 0.199 37.778 38.487 -1.513 0.000 1.406 99 N HN 0.358 nan 8.380 nan 0.000 0.500 100 S N -1.603 113.871 115.700 -0.376 0.000 2.469 100 S HA -0.177 4.294 4.470 0.002 0.000 0.238 100 S C 1.172 175.715 174.600 -0.096 0.000 0.998 100 S CA 1.319 59.428 58.200 -0.151 0.000 0.957 100 S CB -0.452 62.679 63.200 -0.116 0.000 0.764 100 S HN 0.686 nan 8.310 nan 0.000 0.514 101 E N 1.561 121.641 120.200 -0.201 0.000 2.107 101 E HA -0.130 4.221 4.350 0.002 0.000 0.191 101 E C 1.867 178.421 176.600 -0.076 0.000 0.982 101 E CA 1.535 57.877 56.400 -0.097 0.000 0.809 101 E CB -0.187 29.415 29.700 -0.164 0.000 0.756 101 E HN 0.821 nan 8.360 nan 0.000 0.459 102 T N -2.535 111.832 114.554 -0.312 0.000 3.065 102 T HA 0.313 4.665 4.350 0.002 0.000 0.252 102 T C 1.850 176.591 174.700 0.069 0.000 1.099 102 T CA 0.413 62.376 62.100 -0.229 0.000 1.063 102 T CB 0.373 68.919 68.868 -0.536 0.000 0.948 102 T HN 0.185 nan 8.240 nan 0.000 0.506 103 A N 3.110 125.927 122.820 -0.004 0.000 1.917 103 A HA 0.039 4.360 4.320 0.002 0.000 0.219 103 A C 0.276 177.873 177.584 0.022 0.000 1.182 103 A CA 1.337 53.388 52.037 0.023 0.000 0.633 103 A CB -1.720 17.304 19.000 0.040 0.000 0.819 103 A HN 0.488 nan 8.150 nan 0.000 0.448 104 P HA -0.109 nan 4.420 nan 0.000 0.225 104 P C 0.172 177.239 177.300 -0.387 0.000 1.148 104 P CA 0.921 63.886 63.100 -0.227 0.000 0.779 104 P CB -0.138 31.362 31.700 -0.333 0.000 0.780 105 Y N -1.871 118.478 120.300 0.082 0.000 2.468 105 Y HA 0.394 4.945 4.550 0.002 0.000 0.268 105 Y C 1.697 177.632 175.900 0.058 0.000 1.177 105 Y CA 0.168 58.322 58.100 0.089 0.000 1.265 105 Y CB -0.470 38.105 38.460 0.190 0.000 1.103 105 Y HN -0.078 nan 8.280 nan 0.000 0.522 106 G N 0.562 109.424 108.800 0.103 0.000 2.198 106 G HA2 -0.264 3.698 3.960 0.002 0.000 0.257 106 G HA3 -0.264 3.698 3.960 0.002 0.000 0.257 106 G C -0.228 174.710 174.900 0.064 0.000 1.042 106 G CA 0.207 45.345 45.100 0.063 0.000 0.791 106 G HN 0.135 nan 8.290 nan 0.000 0.502 107 V N 1.408 121.362 119.914 0.066 0.000 2.326 107 V HA 0.520 4.641 4.120 0.002 0.000 0.249 107 V C 0.522 176.584 176.094 -0.053 0.000 1.114 107 V CA 1.076 63.379 62.300 0.006 0.000 1.028 107 V CB -0.077 31.731 31.823 -0.026 0.000 1.170 107 V HN 0.828 nan 8.190 nan 0.000 0.494 108 E N 3.578 123.748 120.200 -0.051 0.000 2.403 108 E HA 0.430 4.782 4.350 0.002 0.000 0.280 108 E C -1.402 175.161 176.600 -0.063 0.000 1.101 108 E CA -1.233 55.126 56.400 -0.069 0.000 0.856 108 E CB 1.285 30.971 29.700 -0.022 0.000 1.303 108 E HN 0.196 nan 8.360 nan 0.000 0.441 109 L N 1.679 122.855 121.223 -0.078 0.000 2.455 109 L HA 0.285 4.626 4.340 0.002 0.000 0.272 109 L C 0.018 176.904 176.870 0.027 0.000 1.174 109 L CA 0.513 55.315 54.840 -0.063 0.000 0.869 109 L CB 1.305 43.305 42.059 -0.098 0.000 1.130 109 L HN 0.635 nan 8.230 nan 0.000 0.474 110 S N 3.137 118.850 115.700 0.021 0.000 2.549 110 S HA 0.061 4.532 4.470 0.002 0.000 0.279 110 S C 0.890 175.576 174.600 0.143 0.000 1.321 110 S CA 0.075 58.305 58.200 0.050 0.000 1.054 110 S CB 0.695 63.908 63.200 0.021 0.000 0.899 110 S HN 0.882 nan 8.310 nan 0.000 0.497 111 Q N 3.504 123.347 119.800 0.072 0.000 2.226 111 Q HA -0.114 4.227 4.340 0.002 0.000 0.204 111 Q C 0.811 176.813 176.000 0.003 0.000 0.975 111 Q CA 1.359 57.158 55.803 -0.006 0.000 0.866 111 Q CB -0.052 28.628 28.738 -0.097 0.000 0.915 111 Q HN 0.731 nan 8.270 nan 0.000 0.440 112 N N 0.161 118.881 118.700 0.032 0.000 2.412 112 N HA 0.082 4.824 4.740 0.002 0.000 0.184 112 N C -0.316 175.232 175.510 0.062 0.000 1.101 112 N CA 0.564 53.626 53.050 0.020 0.000 0.881 112 N CB 0.242 38.725 38.487 -0.006 0.000 0.969 112 N HN 0.182 nan 8.380 nan 0.000 0.459 113 A N 1.321 124.212 122.820 0.119 0.000 2.488 113 A HA 0.176 4.498 4.320 0.002 0.000 0.249 113 A C 0.580 178.219 177.584 0.091 0.000 1.083 113 A CA -0.169 51.906 52.037 0.064 0.000 0.768 113 A CB 0.149 19.141 19.000 -0.014 0.000 1.017 113 A HN 0.117 nan 8.150 nan 0.000 0.496 114 R N 2.651 123.183 120.500 0.054 0.000 2.308 114 R HA 0.368 4.709 4.340 0.002 0.000 0.325 114 R C -0.929 175.440 176.300 0.114 0.000 1.161 114 R CA -0.013 56.130 56.100 0.071 0.000 1.022 114 R CB -0.965 29.371 30.300 0.060 0.000 1.091 114 R HN 0.702 nan 8.270 nan 0.000 0.497 115 C N 4.213 123.514 119.300 0.001 0.000 2.362 115 C HA 0.300 4.761 4.460 0.002 0.000 0.363 115 C C 1.884 176.656 174.990 -0.364 0.000 1.220 115 C CA -0.808 58.134 59.018 -0.125 0.000 2.379 115 C CB 0.624 28.117 27.740 -0.412 0.000 2.351 115 C HN 1.025 nan 8.230 nan 0.000 0.582 116 W N 1.025 121.800 121.300 -0.875 0.000 2.392 116 W HA -0.116 4.545 4.660 0.003 0.000 0.279 116 W C 1.606 177.794 176.519 -0.552 0.000 1.225 116 W CA 1.528 58.264 57.345 -1.016 0.000 1.233 116 W CB -1.626 27.071 29.460 -1.271 0.000 1.122 116 W HN 0.794 nan 8.180 nan 0.000 0.561 117 S N 0.469 115.537 115.700 -1.055 0.000 2.402 117 S HA -0.202 4.269 4.470 0.002 0.000 0.229 117 S C 1.362 175.590 174.600 -0.619 0.000 1.021 117 S CA 1.443 59.014 58.200 -1.048 0.000 0.974 117 S CB -0.739 61.464 63.200 -1.662 0.000 0.800 117 S HN 0.120 nan 8.310 nan 0.000 0.484 118 D N 1.539 121.676 120.400 -0.438 0.000 2.144 118 D HA -0.018 4.624 4.640 0.002 0.000 0.200 118 D C 2.141 178.299 176.300 -0.238 0.000 0.978 118 D CA 1.003 54.843 54.000 -0.266 0.000 0.833 118 D CB -0.273 40.447 40.800 -0.134 0.000 0.961 118 D HN 0.325 nan 8.370 nan 0.000 0.470 119 V N 1.530 121.299 119.914 -0.241 0.000 2.261 119 V HA -0.212 3.910 4.120 0.002 0.000 0.246 119 V C 2.709 178.587 176.094 -0.361 0.000 1.047 119 V CA 1.148 63.305 62.300 -0.238 0.000 1.015 119 V CB -0.482 31.230 31.823 -0.185 0.000 0.642 119 V HN 0.180 nan 8.190 nan 0.000 0.446 120 L N -0.175 120.804 121.223 -0.408 0.000 2.083 120 L HA -0.205 4.136 4.340 0.002 0.000 0.209 120 L C 2.604 179.300 176.870 -0.289 0.000 1.083 120 L CA 1.777 56.292 54.840 -0.543 0.000 0.752 120 L CB -0.629 41.110 42.059 -0.533 0.000 0.899 120 L HN 0.344 nan 8.230 nan 0.000 0.433 121 K N 0.175 120.438 120.400 -0.229 0.000 2.057 121 K HA -0.203 4.119 4.320 0.002 0.000 0.207 121 K C 1.557 178.100 176.600 -0.095 0.000 1.049 121 K CA 1.667 57.880 56.287 -0.124 0.000 0.931 121 K CB 0.016 32.412 32.500 -0.173 0.000 0.714 121 K HN 0.243 nan 8.250 nan 0.000 0.440 122 D N 0.697 121.011 120.400 -0.144 0.000 2.219 122 D HA -0.112 4.530 4.640 0.002 0.000 0.205 122 D C 1.394 177.634 176.300 -0.100 0.000 0.970 122 D CA 0.824 54.758 54.000 -0.111 0.000 0.851 122 D CB 0.121 40.849 40.800 -0.119 0.000 0.943 122 D HN 0.235 nan 8.370 nan 0.000 0.488 123 Q N -0.405 119.293 119.800 -0.169 0.000 2.322 123 Q HA 0.215 4.556 4.340 0.002 0.000 0.203 123 Q C 1.159 177.222 176.000 0.105 0.000 0.923 123 Q CA 0.282 56.006 55.803 -0.131 0.000 0.949 123 Q CB 0.511 28.895 28.738 -0.590 0.000 1.039 123 Q HN 0.318 nan 8.270 nan 0.000 0.496 124 G N 0.255 109.114 108.800 0.097 0.000 2.141 124 G HA2 -0.290 3.672 3.960 0.002 0.000 0.242 124 G HA3 -0.290 3.672 3.960 0.002 0.000 0.242 124 G C -0.357 174.644 174.900 0.169 0.000 0.982 124 G CA -0.272 44.899 45.100 0.120 0.000 0.662 124 G HN 0.275 nan 8.290 nan 0.000 0.527 125 Y N 0.840 121.143 120.300 0.005 0.000 2.304 125 Y HA 0.478 5.029 4.550 0.002 0.000 0.327 125 Y C 1.101 177.064 175.900 0.104 0.000 1.209 125 Y CA -0.787 57.353 58.100 0.066 0.000 1.299 125 Y CB 0.591 39.079 38.460 0.047 0.000 1.249 125 Y HN 0.169 nan 8.280 nan 0.000 0.519 129 Y N 1.625 121.798 120.300 -0.213 0.000 2.354 129 Y HA 0.732 5.284 4.550 0.002 0.000 0.330 129 Y C -0.659 174.915 175.900 -0.543 0.000 1.011 129 Y CA -0.971 56.775 58.100 -0.590 0.000 1.099 129 Y CB 1.603 39.354 38.460 -1.182 0.000 1.179 129 Y HN 0.521 nan 8.280 nan 0.000 0.442 130 I N 6.416 126.674 120.570 -0.520 0.000 2.466 130 I HA 0.779 4.951 4.170 0.002 0.000 0.289 130 I C 0.259 176.226 176.117 -0.249 0.000 1.026 130 I CA -0.358 60.761 61.300 -0.302 0.000 1.078 130 I CB 1.684 39.554 38.000 -0.217 0.000 1.249 130 I HN 0.882 nan 8.210 nan 0.000 0.429 131 G N 5.233 114.029 108.800 -0.006 0.000 2.342 131 G HA2 -0.122 3.839 3.960 0.002 0.000 0.220 131 G HA3 -0.122 3.839 3.960 0.002 0.000 0.220 131 G C -0.978 173.801 174.900 -0.202 0.000 1.243 131 G CA -0.849 44.306 45.100 0.093 0.000 1.083 131 G HN 0.683 nan 8.290 nan 0.000 0.500 132 K N 0.510 120.709 120.400 -0.334 0.000 2.339 132 K HA 0.303 4.624 4.320 0.002 0.000 0.286 132 K C 0.868 177.486 176.600 0.029 0.000 1.050 132 K CA -0.243 55.705 56.287 -0.565 0.000 0.956 132 K CB 0.342 32.673 32.500 -0.281 0.000 0.990 132 K HN 0.620 nan 8.250 nan 0.000 0.475 133 W N 4.824 125.980 121.300 -0.240 0.000 2.780 133 W HA -0.045 4.616 4.660 0.002 0.000 0.272 133 W C 0.023 176.565 176.519 0.040 0.000 1.116 133 W CA 0.618 57.878 57.345 -0.142 0.000 1.600 133 W CB 0.091 29.423 29.460 -0.214 0.000 1.086 133 W HN 0.938 nan 8.180 nan 0.000 0.584 134 H N 0.839 119.899 119.070 -0.017 0.000 2.626 134 H HA -0.215 4.342 4.556 0.002 0.000 0.317 134 H C -0.037 175.127 175.328 -0.274 0.000 1.140 134 H CA 0.708 56.709 56.048 -0.078 0.000 1.134 134 H CB -1.060 28.686 29.762 -0.026 0.000 1.486 134 H HN 0.220 nan 8.280 nan 0.000 0.417 135 L N 0.504 121.488 121.223 -0.398 0.000 3.298 135 L HA 0.255 4.597 4.340 0.002 0.000 0.296 135 L C -0.181 176.608 176.870 -0.135 0.000 1.237 135 L CA -0.113 54.430 54.840 -0.496 0.000 1.038 135 L CB 0.681 42.113 42.059 -1.045 0.000 1.423 135 L HN 0.171 nan 8.230 nan 0.000 0.605 136 D N 1.139 121.572 120.400 0.055 0.000 2.362 136 D HA 0.464 5.105 4.640 0.002 0.000 0.247 136 D C -0.160 176.192 176.300 0.086 0.000 1.050 136 D CA -0.164 53.904 54.000 0.114 0.000 0.839 136 D CB 2.652 43.561 40.800 0.183 0.000 1.283 136 D HN -0.025 nan 8.370 nan 0.000 0.477 137 A N 3.178 126.040 122.820 0.070 0.000 2.409 137 A HA 0.496 4.818 4.320 0.002 0.000 0.267 137 A C -2.277 175.395 177.584 0.147 0.000 1.127 137 A CA -0.964 51.111 52.037 0.063 0.000 0.795 137 A CB 0.059 19.089 19.000 0.049 0.000 1.061 137 A HN 0.255 nan 8.150 nan 0.000 0.502 138 P HA 0.391 nan 4.420 nan 0.000 0.272 138 P C -1.022 176.495 177.300 0.362 0.000 1.223 138 P CA 0.355 63.563 63.100 0.179 0.000 0.784 138 P CB 0.316 32.033 31.700 0.028 0.000 0.923 139 Y N -1.599 118.898 120.300 0.327 0.000 2.562 139 Y HA 0.577 5.128 4.550 0.002 0.000 0.345 139 Y C -0.697 175.166 175.900 -0.061 0.000 1.045 139 Y CA -1.580 56.624 58.100 0.174 0.000 1.028 139 Y CB 1.234 39.740 38.460 0.077 0.000 1.297 139 Y HN 0.096 nan 8.280 nan 0.000 0.463 140 K N 3.740 124.036 120.400 -0.173 0.000 2.270 140 K HA 0.329 4.651 4.320 0.002 0.000 0.276 140 K C -2.427 174.132 176.600 -0.068 0.000 1.023 140 K CA -1.620 54.388 56.287 -0.465 0.000 0.955 140 K CB 0.453 32.691 32.500 -0.437 0.000 0.975 140 K HN 0.568 nan 8.250 nan 0.000 0.471 141 P HA 0.068 nan 4.420 nan 0.000 0.281 141 P C -1.084 176.076 177.300 -0.233 0.000 1.252 141 P CA -0.241 62.722 63.100 -0.228 0.000 0.778 141 P CB 0.357 32.014 31.700 -0.073 0.000 0.895 142 Y N 1.176 121.456 120.300 -0.033 0.000 2.480 142 Y HA 0.072 4.623 4.550 0.002 0.000 0.338 142 Y C 1.514 177.418 175.900 0.006 0.000 1.220 142 Y CA -0.687 57.383 58.100 -0.050 0.000 1.430 142 Y CB -0.225 38.232 38.460 -0.006 0.000 1.311 142 Y HN 0.212 nan 8.280 nan 0.000 0.575 143 V N -0.463 119.570 119.914 0.198 0.000 2.872 143 V HA 0.009 4.130 4.120 0.002 0.000 0.307 143 V C 0.358 176.566 176.094 0.189 0.000 1.072 143 V CA -0.884 61.548 62.300 0.220 0.000 1.148 143 V CB 0.752 32.734 31.823 0.264 0.000 0.954 143 V HN 0.769 nan 8.190 nan 0.000 0.490 144 D N 3.032 123.607 120.400 0.291 0.000 2.767 144 D HA 0.224 4.865 4.640 0.002 0.000 0.231 144 D C 0.498 176.954 176.300 0.261 0.000 1.105 144 D CA 0.353 54.524 54.000 0.286 0.000 1.024 144 D CB -0.648 40.343 40.800 0.319 0.000 1.123 144 D HN 1.069 nan 8.370 nan 0.000 0.470 145 T N -1.826 112.777 114.554 0.082 0.000 2.932 145 T HA 0.197 4.549 4.350 0.002 0.000 0.289 145 T C 1.302 176.054 174.700 0.087 0.000 1.039 145 T CA -0.925 61.239 62.100 0.107 0.000 1.024 145 T CB 0.863 69.692 68.868 -0.065 0.000 1.090 145 T HN 0.227 nan 8.240 nan 0.000 0.496 146 Y N 2.180 122.556 120.300 0.126 0.000 2.193 146 Y HA -0.178 4.374 4.550 0.002 0.000 0.285 146 Y C 1.654 177.553 175.900 -0.002 0.000 1.166 146 Y CA 1.757 59.871 58.100 0.024 0.000 1.181 146 Y CB -1.109 37.311 38.460 -0.067 0.000 0.976 146 Y HN 0.653 nan 8.280 nan 0.000 0.520 147 N N -0.124 117.892 118.700 -1.140 0.000 2.501 147 N HA -0.073 4.669 4.740 0.002 0.000 0.195 147 N C -0.091 175.278 175.510 -0.235 0.000 1.213 147 N CA 0.522 53.122 53.050 -0.751 0.000 0.864 147 N CB -0.649 37.289 38.487 -0.915 0.000 0.999 147 N HN 0.458 nan 8.380 nan 0.000 0.454 148 N N -0.098 118.511 118.700 -0.152 0.000 2.171 148 N HA 0.110 4.851 4.740 0.002 0.000 0.212 148 N C -0.543 174.965 175.510 -0.002 0.000 1.184 148 N CA -0.174 52.823 53.050 -0.090 0.000 0.888 148 N CB 0.619 39.086 38.487 -0.033 0.000 1.038 148 N HN 0.078 nan 8.380 nan 0.000 0.517 149 R N 0.621 121.133 120.500 0.020 0.000 2.404 149 R HA 0.659 5.001 4.340 0.002 0.000 0.291 149 R C 0.981 177.319 176.300 0.064 0.000 1.025 149 R CA -0.064 56.077 56.100 0.069 0.000 0.991 149 R CB 0.675 31.020 30.300 0.075 0.000 1.053 149 R HN 0.215 nan 8.270 nan 0.000 0.479 150 G N 0.256 109.106 108.800 0.083 0.000 2.447 150 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 150 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 150 G C 0.575 175.530 174.900 0.092 0.000 1.261 150 G CA 0.160 45.308 45.100 0.080 0.000 1.000 150 G HN 0.582 nan 8.290 nan 0.000 0.515 151 K N -1.223 119.230 120.400 0.088 0.000 2.097 151 K HA 0.554 4.875 4.320 0.002 0.000 0.205 151 K C 1.311 177.958 176.600 0.079 0.000 1.050 151 K CA 2.463 58.805 56.287 0.093 0.000 0.938 151 K CB -0.094 32.460 32.500 0.090 0.000 0.718 151 K HN 1.745 nan 8.250 nan 0.000 0.442 152 V N 0.484 120.440 119.914 0.071 0.000 2.531 152 V HA 0.674 4.796 4.120 0.002 0.000 0.301 152 V C -0.312 175.765 176.094 -0.027 0.000 1.034 152 V CA -1.424 60.882 62.300 0.009 0.000 0.865 152 V CB 1.148 33.021 31.823 0.084 0.000 0.995 152 V HN 0.533 nan 8.190 nan 0.000 0.424 153 A N 3.169 125.790 122.820 -0.331 0.000 2.306 153 A HA 0.703 5.024 4.320 0.002 0.000 0.314 153 A C -0.379 177.026 177.584 -0.298 0.000 1.164 153 A CA -0.238 51.540 52.037 -0.432 0.000 0.822 153 A CB 0.663 18.858 19.000 -1.342 0.000 1.130 153 A HN 0.945 nan 8.150 nan 0.000 0.496 154 W N 0.413 121.571 121.300 -0.238 0.000 2.835 154 W HA 0.239 4.900 4.660 0.002 0.000 0.278 154 W C 0.476 176.962 176.519 -0.055 0.000 1.075 154 W CA -0.072 57.202 57.345 -0.117 0.000 1.439 154 W CB 0.287 29.674 29.460 -0.122 0.000 0.927 154 W HN 0.679 nan 8.180 nan 0.000 0.604 155 N N 1.538 120.320 118.700 0.136 0.000 2.430 155 N HA 0.366 5.107 4.740 0.002 0.000 0.292 155 N C -0.983 174.635 175.510 0.181 0.000 1.051 155 N CA 0.140 53.292 53.050 0.169 0.000 0.917 155 N CB 1.180 39.743 38.487 0.126 0.000 1.164 155 N HN -0.174 nan 8.380 nan 0.000 0.484 156 E N 1.943 122.289 120.200 0.242 0.000 2.390 156 E HA 0.338 4.689 4.350 0.002 0.000 0.277 156 E C -1.842 174.811 176.600 0.088 0.000 0.939 156 E CA -0.695 55.816 56.400 0.185 0.000 0.769 156 E CB 0.569 30.355 29.700 0.144 0.000 1.251 156 E HN 0.503 nan 8.360 nan 0.000 0.450 157 W N 4.263 125.341 121.300 -0.370 0.000 2.237 157 W HA 0.429 5.091 4.660 0.003 0.000 0.335 157 W C -0.674 175.593 176.519 -0.420 0.000 1.230 157 W CA -1.070 55.730 57.345 -0.909 0.000 1.253 157 W CB 0.943 29.856 29.460 -0.912 0.000 1.129 157 W HN 0.551 nan 8.180 nan 0.000 0.590 158 C N 10.578 129.291 119.300 -0.978 0.000 2.258 158 C HA 0.485 4.947 4.460 0.002 0.000 0.321 158 C C -1.769 172.200 174.990 -1.701 0.000 1.168 158 C CA -2.283 56.167 59.018 -0.946 0.000 1.531 158 C CB -0.768 26.555 27.740 -0.694 0.000 2.095 158 C HN 0.472 nan 8.230 nan 0.000 0.449 159 P HA 0.202 nan 4.420 nan 0.000 0.270 159 P C -2.266 174.411 177.300 -1.038 0.000 1.223 159 P CA -0.770 61.325 63.100 -1.676 0.000 0.785 159 P CB 0.421 31.549 31.700 -0.953 0.000 0.923 160 P HA -0.218 nan 4.420 nan 0.000 0.216 160 P C 1.476 178.473 177.300 -0.505 0.000 1.154 160 P CA 1.811 64.569 63.100 -0.570 0.000 0.865 160 P CB -0.252 31.256 31.700 -0.321 0.000 0.789 161 E N -0.090 119.860 120.200 -0.417 0.000 2.472 161 E HA -0.154 4.197 4.350 0.002 0.000 0.200 161 E C 1.214 177.556 176.600 -0.430 0.000 1.046 161 E CA 0.967 57.151 56.400 -0.359 0.000 0.871 161 E CB -0.451 29.093 29.700 -0.260 0.000 0.806 161 E HN 0.309 nan 8.360 nan 0.000 0.533 162 R N 0.273 120.473 120.500 -0.501 0.000 2.509 162 R HA 0.291 4.633 4.340 0.002 0.000 0.300 162 R C 1.332 177.343 176.300 -0.481 0.000 0.985 162 R CA -0.157 55.679 56.100 -0.441 0.000 1.092 162 R CB 0.449 30.571 30.300 -0.298 0.000 1.237 162 R HN 0.010 nan 8.270 nan 0.000 0.546 163 R N -0.037 120.063 120.500 -0.666 0.000 2.317 163 R HA 0.102 4.443 4.340 0.002 0.000 0.208 163 R C -0.330 175.795 176.300 -0.291 0.000 0.914 163 R CA -0.051 55.599 56.100 -0.751 0.000 1.060 163 R CB 0.099 29.762 30.300 -1.062 0.000 1.015 163 R HN 0.300 nan 8.270 nan 0.000 0.498 164 H N -0.229 118.669 119.070 -0.286 0.000 2.626 164 H HA -0.193 4.364 4.556 0.002 0.000 0.317 164 H C 1.145 176.227 175.328 -0.410 0.000 1.140 164 H CA 0.925 56.812 56.048 -0.269 0.000 1.134 164 H CB -1.408 28.246 29.762 -0.180 0.000 1.486 164 H HN 0.693 nan 8.280 nan 0.000 0.417 165 G N -0.685 107.928 108.800 -0.311 0.000 2.217 165 G HA2 -0.306 3.655 3.960 0.002 0.000 0.246 165 G HA3 -0.306 3.655 3.960 0.002 0.000 0.246 165 G C 0.111 174.843 174.900 -0.279 0.000 0.990 165 G CA 0.095 45.002 45.100 -0.322 0.000 0.627 165 G HN 0.314 nan 8.290 nan 0.000 0.522 166 F N 3.008 122.893 119.950 -0.108 0.000 2.541 166 F HA 0.320 4.849 4.527 0.002 0.000 0.347 166 F C 1.431 177.260 175.800 0.048 0.000 1.242 166 F CA -0.419 57.602 58.000 0.036 0.000 1.123 166 F CB 0.482 39.587 39.000 0.175 0.000 1.354 166 F HN -0.001 nan 8.300 nan 0.000 0.621 167 D N -0.079 120.453 120.400 0.221 0.000 2.117 167 D HA -0.178 4.463 4.640 0.002 0.000 0.198 167 D C 0.792 177.264 176.300 0.286 0.000 0.982 167 D CA 1.351 55.460 54.000 0.181 0.000 0.828 167 D CB -0.203 40.690 40.800 0.156 0.000 0.967 167 D HN 0.400 nan 8.370 nan 0.000 0.464 168 H N -0.225 119.009 119.070 0.272 0.000 2.723 168 H HA 0.145 4.702 4.556 0.003 0.000 0.294 168 H C -1.007 174.513 175.328 0.319 0.000 1.079 168 H CA -0.351 55.854 56.048 0.261 0.000 1.411 168 H CB 0.216 30.117 29.762 0.231 0.000 1.439 168 H HN 0.025 nan 8.280 nan 0.000 0.474 169 W N 8.445 129.569 121.300 -0.293 0.000 2.715 169 W HA 0.433 5.095 4.660 0.002 0.000 0.331 169 W C -1.878 174.559 176.519 -0.137 0.000 1.031 169 W CA -0.919 56.315 57.345 -0.185 0.000 1.237 169 W CB 1.084 30.480 29.460 -0.106 0.000 1.378 169 W HN 0.590 nan 8.180 nan 0.000 0.454 170 I N 6.208 126.592 120.570 -0.310 0.000 2.719 170 I HA 0.413 4.584 4.170 0.002 0.000 0.275 170 I C -0.066 175.985 176.117 -0.111 0.000 1.228 170 I CA -0.094 61.154 61.300 -0.087 0.000 1.035 170 I CB 0.456 38.391 38.000 -0.108 0.000 1.286 170 I HN 0.357 nan 8.210 nan 0.000 0.531 171 A N 4.242 126.981 122.820 -0.135 0.000 2.533 171 A HA 0.968 5.290 4.320 0.002 0.000 0.293 171 A C -1.788 176.038 177.584 0.403 0.000 1.228 171 A CA -0.490 51.509 52.037 -0.063 0.000 0.689 171 A CB 1.891 20.342 19.000 -0.914 0.000 1.303 171 A HN 0.524 nan 8.150 nan 0.000 0.444 172 Y N -3.819 116.620 120.300 0.231 0.000 2.689 172 Y HA 0.736 5.287 4.550 0.002 0.000 0.333 172 Y C 0.805 176.924 175.900 0.366 0.000 1.190 172 Y CA -0.499 57.847 58.100 0.412 0.000 1.063 172 Y CB 0.480 38.960 38.460 0.034 0.000 1.294 172 Y HN 0.937 nan 8.280 nan 0.000 0.466 173 G N -0.167 108.941 108.800 0.514 0.000 2.607 173 G HA2 0.324 4.285 3.960 0.002 0.000 0.215 173 G HA3 0.324 4.285 3.960 0.002 0.000 0.215 173 G C -0.348 174.668 174.900 0.194 0.000 1.275 173 G CA 1.141 46.446 45.100 0.342 0.000 0.842 173 G HN 0.799 nan 8.290 nan 0.000 0.555 174 T N -2.083 112.646 114.554 0.292 0.000 2.942 174 T HA 0.525 4.876 4.350 0.002 0.000 0.327 174 T C -2.456 172.438 174.700 0.324 0.000 1.360 174 T CA -0.506 61.712 62.100 0.197 0.000 1.055 174 T CB 1.608 70.264 68.868 -0.353 0.000 1.261 174 T HN 0.454 nan 8.240 nan 0.000 0.485 175 Y N 2.479 122.851 120.300 0.119 0.000 2.337 175 Y HA 0.350 4.901 4.550 0.002 0.000 0.318 175 Y C -1.100 174.824 175.900 0.040 0.000 1.258 175 Y CA -0.689 57.396 58.100 -0.026 0.000 1.132 175 Y CB 1.464 39.756 38.460 -0.281 0.000 1.307 175 Y HN 0.656 nan 8.280 nan 0.000 0.428 176 D N 4.438 124.752 120.400 -0.144 0.000 2.440 176 D HA 0.014 4.656 4.640 0.002 0.000 0.216 176 D C -0.709 175.291 176.300 -0.501 0.000 1.150 176 D CA 0.304 54.189 54.000 -0.191 0.000 0.832 176 D CB 0.258 41.026 40.800 -0.053 0.000 0.992 176 D HN 0.427 nan 8.370 nan 0.000 0.502 177 Y N 1.808 121.706 120.300 -0.670 0.000 2.714 177 Y HA 0.119 4.671 4.550 0.003 0.000 0.333 177 Y C 1.137 176.993 175.900 -0.072 0.000 1.220 177 Y CA -0.339 57.471 58.100 -0.485 0.000 1.513 177 Y CB -0.650 37.460 38.460 -0.584 0.000 1.435 177 Y HN 0.013 nan 8.280 nan 0.000 0.489 178 H N 2.532 121.515 119.070 -0.145 0.000 2.460 178 H HA -0.193 4.365 4.556 0.003 0.000 0.297 178 H C 1.595 176.968 175.328 0.076 0.000 1.103 178 H CA 1.680 57.733 56.048 0.008 0.000 1.292 178 H CB 0.188 30.049 29.762 0.165 0.000 1.376 178 H HN 0.583 nan 8.280 nan 0.000 0.531 179 L N 0.055 121.208 121.223 -0.117 0.000 2.376 179 L HA -0.015 4.327 4.340 0.002 0.000 0.219 179 L C 1.036 177.987 176.870 0.134 0.000 1.133 179 L CA 0.904 55.737 54.840 -0.012 0.000 0.816 179 L CB 0.184 42.093 42.059 -0.249 0.000 0.933 179 L HN 0.125 nan 8.230 nan 0.000 0.449 180 K N 0.755 121.302 120.400 0.245 0.000 3.157 180 K HA 0.238 4.560 4.320 0.002 0.000 0.173 180 K C -2.590 174.269 176.600 0.433 0.000 1.127 180 K CA -1.348 55.165 56.287 0.377 0.000 0.849 180 K CB 1.262 34.021 32.500 0.433 0.000 1.038 180 K HN -0.176 nan 8.250 nan 0.000 0.603 184 W N 3.093 124.513 121.300 0.200 0.000 2.532 184 W HA 0.316 4.978 4.660 0.002 0.000 0.321 184 W C -0.598 176.196 176.519 0.459 0.000 1.037 184 W CA -0.871 56.701 57.345 0.379 0.000 1.220 184 W CB 2.198 32.000 29.460 0.570 0.000 1.361 184 W HN 0.711 nan 8.180 nan 0.000 0.468 185 N N -0.344 118.784 118.700 0.714 0.000 2.366 185 N HA 0.210 4.951 4.740 0.002 0.000 0.277 185 N C 0.904 176.706 175.510 0.486 0.000 1.275 185 N CA -0.111 53.249 53.050 0.516 0.000 0.964 185 N CB 0.032 38.762 38.487 0.405 0.000 1.167 185 N HN 0.133 nan 8.380 nan 0.000 0.568 186 T N -1.431 113.321 114.554 0.330 0.000 2.720 186 T HA -0.176 4.175 4.350 0.002 0.000 0.268 186 T C 1.395 176.241 174.700 0.243 0.000 1.037 186 T CA 2.252 64.519 62.100 0.278 0.000 1.144 186 T CB -0.788 68.200 68.868 0.200 0.000 0.864 186 T HN 0.855 nan 8.240 nan 0.000 0.444 187 T N -0.744 113.952 114.554 0.236 0.000 3.069 187 T HA 0.606 4.957 4.350 0.002 0.000 0.252 187 T C 0.678 175.516 174.700 0.229 0.000 1.053 187 T CA -0.038 62.183 62.100 0.202 0.000 0.964 187 T CB -0.036 68.916 68.868 0.141 0.000 1.005 187 T HN 0.350 nan 8.240 nan 0.000 0.532 188 A N 3.913 126.920 122.820 0.312 0.000 2.477 188 A HA 0.541 4.862 4.320 0.002 0.000 0.246 188 A C -1.844 175.853 177.584 0.189 0.000 1.078 188 A CA -1.273 50.938 52.037 0.289 0.000 0.770 188 A CB 0.013 19.275 19.000 0.437 0.000 1.011 188 A HN 0.349 nan 8.150 nan 0.000 0.494 189 P HA 0.130 nan 4.420 nan 0.000 0.275 189 P C 0.742 177.640 177.300 -0.671 0.000 1.266 189 P CA -0.546 62.352 63.100 -0.338 0.000 0.793 189 P CB 0.647 32.238 31.700 -0.181 0.000 1.074 190 R N 0.482 120.204 120.500 -1.296 0.000 2.119 190 R HA -0.176 4.166 4.340 0.002 0.000 0.246 190 R C 0.778 177.080 176.300 0.005 0.000 1.146 190 R CA 2.038 57.497 56.100 -1.068 0.000 0.962 190 R CB -0.395 29.527 30.300 -0.630 0.000 0.863 190 R HN 0.430 nan 8.270 nan 0.000 0.442 191 D N -0.602 119.794 120.400 -0.006 0.000 2.358 191 D HA 0.065 4.706 4.640 0.002 0.000 0.224 191 D C -0.170 176.063 176.300 -0.111 0.000 1.123 191 D CA 0.304 54.362 54.000 0.096 0.000 0.833 191 D CB 0.898 41.712 40.800 0.022 0.000 0.946 191 D HN 0.074 nan 8.370 nan 0.000 0.505 192 S N 0.775 116.450 115.700 -0.042 0.000 2.526 192 S HA 0.170 4.641 4.470 0.002 0.000 0.245 192 S C 0.306 174.806 174.600 -0.166 0.000 1.103 192 S CA -0.742 57.364 58.200 -0.156 0.000 1.095 192 S CB -0.371 62.809 63.200 -0.034 0.000 0.826 192 S HN 0.197 nan 8.310 nan 0.000 0.468 193 F N 1.323 121.065 119.950 -0.346 0.000 2.435 193 F HA 0.654 5.183 4.527 0.002 0.000 0.316 193 F C -0.030 175.514 175.800 -0.426 0.000 1.220 193 F CA -1.463 56.071 58.000 -0.777 0.000 1.241 193 F CB -0.035 37.978 39.000 -1.645 0.000 1.234 193 F HN 0.249 nan 8.300 nan 0.000 0.569 194 Y N -1.444 118.671 120.300 -0.309 0.000 2.576 194 Y HA 0.707 5.259 4.550 0.002 0.000 0.346 194 Y C -1.916 173.801 175.900 -0.306 0.000 1.018 194 Y CA -2.404 55.540 58.100 -0.261 0.000 1.050 194 Y CB 0.598 38.998 38.460 -0.101 0.000 1.280 194 Y HN 0.573 nan 8.280 nan 0.000 0.474 195 Y N 0.810 121.145 120.300 0.058 0.000 2.419 195 Y HA 0.669 5.220 4.550 0.002 0.000 0.328 195 Y C -0.463 175.477 175.900 0.067 0.000 1.162 195 Y CA -1.138 56.943 58.100 -0.032 0.000 1.174 195 Y CB 2.050 40.504 38.460 -0.010 0.000 1.228 195 Y HN 0.527 nan 8.280 nan 0.000 0.473 196 V N 1.958 121.968 119.914 0.161 0.000 2.540 196 V HA 0.265 4.387 4.120 0.002 0.000 0.302 196 V C -0.611 175.546 176.094 0.105 0.000 1.035 196 V CA -1.319 61.012 62.300 0.051 0.000 0.873 196 V CB 1.742 33.402 31.823 -0.272 0.000 0.992 196 V HN 0.776 nan 8.190 nan 0.000 0.428 197 N N 4.226 122.989 118.700 0.106 0.000 3.331 197 N HA 0.320 5.061 4.740 0.002 0.000 0.303 197 N C -0.379 175.216 175.510 0.141 0.000 1.326 197 N CA -0.122 53.002 53.050 0.124 0.000 1.207 197 N CB 0.357 38.904 38.487 0.100 0.000 1.477 197 N HN 0.718 nan 8.380 nan 0.000 0.541 198 Q N 0.434 120.339 119.800 0.175 0.000 2.472 198 Q HA 0.132 4.474 4.340 0.002 0.000 0.281 198 Q C -1.666 174.528 176.000 0.323 0.000 0.997 198 Q CA -0.825 55.120 55.803 0.237 0.000 0.828 198 Q CB 1.374 30.258 28.738 0.244 0.000 1.443 198 Q HN 0.304 nan 8.270 nan 0.000 0.390 199 W N 3.559 124.949 121.300 0.151 0.000 2.264 199 W HA 0.309 4.970 4.660 0.002 0.000 0.331 199 W C 1.143 177.785 176.519 0.204 0.000 1.364 199 W CA 1.263 58.701 57.345 0.154 0.000 1.253 199 W CB 0.700 30.248 29.460 0.147 0.000 1.215 199 W HN 0.894 nan 8.180 nan 0.000 0.561 200 G N 5.943 114.689 108.800 -0.091 0.000 2.681 200 G HA2 -0.313 3.648 3.960 0.002 0.000 0.220 200 G HA3 -0.313 3.648 3.960 0.002 0.000 0.220 200 G C -0.778 174.057 174.900 -0.108 0.000 1.210 200 G CA 1.556 46.628 45.100 -0.048 0.000 0.783 200 G HN 0.487 nan 8.290 nan 0.000 0.609 201 P HA -0.034 nan 4.420 nan 0.000 0.217 201 P C 1.671 178.937 177.300 -0.057 0.000 1.148 201 P CA 1.416 64.306 63.100 -0.349 0.000 0.828 201 P CB 0.008 31.267 31.700 -0.736 0.000 0.783 202 E N -1.942 118.318 120.200 0.100 0.000 2.047 202 E HA -0.214 4.137 4.350 0.002 0.000 0.191 202 E C 1.972 178.679 176.600 0.178 0.000 0.987 202 E CA 0.947 57.480 56.400 0.222 0.000 0.799 202 E CB -0.550 29.367 29.700 0.361 0.000 0.752 202 E HN 0.265 nan 8.360 nan 0.000 0.449 203 Y N 1.929 122.277 120.300 0.081 0.000 2.163 203 Y HA -0.189 4.363 4.550 0.003 0.000 0.288 203 Y C 1.885 177.768 175.900 -0.028 0.000 1.136 203 Y CA 1.786 59.910 58.100 0.040 0.000 1.147 203 Y CB -0.056 38.436 38.460 0.054 0.000 0.987 203 Y HN -0.009 nan 8.280 nan 0.000 0.509 204 E N 0.014 120.183 120.200 -0.051 0.000 2.085 204 E HA -0.220 4.131 4.350 0.002 0.000 0.194 204 E C 2.349 178.863 176.600 -0.144 0.000 0.994 204 E CA 1.258 57.564 56.400 -0.156 0.000 0.801 204 E CB -0.372 29.322 29.700 -0.009 0.000 0.743 204 E HN 0.568 nan 8.360 nan 0.000 0.453 205 A N 0.630 123.410 122.820 -0.067 0.000 1.933 205 A HA -0.165 4.157 4.320 0.002 0.000 0.218 205 A C 2.299 179.848 177.584 -0.058 0.000 1.175 205 A CA 1.539 53.553 52.037 -0.039 0.000 0.628 205 A CB -0.370 18.628 19.000 -0.003 0.000 0.814 205 A HN 0.118 nan 8.150 nan 0.000 0.444 206 S N -0.168 115.479 115.700 -0.087 0.000 2.368 206 S HA -0.102 4.370 4.470 0.002 0.000 0.224 206 S C 1.968 176.484 174.600 -0.141 0.000 1.029 206 S CA 1.319 59.464 58.200 -0.091 0.000 0.988 206 S CB -0.131 63.027 63.200 -0.070 0.000 0.838 206 S HN 0.481 nan 8.310 nan 0.000 0.462 207 K N 1.775 122.013 120.400 -0.271 0.000 2.155 207 K HA 0.198 4.519 4.320 0.002 0.000 0.203 207 K C 2.179 178.747 176.600 -0.053 0.000 1.052 207 K CA 1.007 57.167 56.287 -0.213 0.000 0.948 207 K CB -0.730 31.542 32.500 -0.380 0.000 0.728 207 K HN 0.351 nan 8.250 nan 0.000 0.448 208 A N 1.360 124.147 122.820 -0.056 0.000 1.930 208 A HA -0.073 4.248 4.320 0.002 0.000 0.217 208 A C 2.257 179.877 177.584 0.061 0.000 1.175 208 A CA 0.984 53.036 52.037 0.025 0.000 0.627 208 A CB -0.491 18.517 19.000 0.013 0.000 0.815 208 A HN 0.170 nan 8.150 nan 0.000 0.443 209 I N -0.330 120.249 120.570 0.014 0.000 2.252 209 I HA -0.253 3.919 4.170 0.002 0.000 0.245 209 I C 2.466 178.579 176.117 -0.007 0.000 1.102 209 I CA 1.523 62.827 61.300 0.008 0.000 1.385 209 I CB -0.447 37.550 38.000 -0.006 0.000 1.064 209 I HN 0.436 nan 8.210 nan 0.000 0.414 210 E N 0.039 120.234 120.200 -0.010 0.000 2.077 210 E HA -0.280 4.072 4.350 0.002 0.000 0.193 210 E C 2.098 178.667 176.600 -0.051 0.000 0.989 210 E CA 1.507 57.892 56.400 -0.026 0.000 0.800 210 E CB -0.282 29.411 29.700 -0.011 0.000 0.746 210 E HN 0.482 nan 8.360 nan 0.000 0.452 211 Y N 1.427 121.637 120.300 -0.151 0.000 2.145 211 Y HA -0.214 4.337 4.550 0.002 0.000 0.286 211 Y C 2.052 177.791 175.900 -0.268 0.000 1.145 211 Y CA 1.469 59.428 58.100 -0.236 0.000 1.148 211 Y CB -0.148 38.192 38.460 -0.199 0.000 0.981 211 Y HN -0.062 nan 8.280 nan 0.000 0.507 212 I N 0.310 120.812 120.570 -0.113 0.000 2.226 212 I HA -0.376 3.795 4.170 0.002 0.000 0.245 212 I C 1.983 177.943 176.117 -0.261 0.000 1.100 212 I CA 1.903 63.060 61.300 -0.238 0.000 1.374 212 I CB -0.582 37.406 38.000 -0.020 0.000 1.057 212 I HN 0.351 nan 8.210 nan 0.000 0.413 213 N N 0.556 119.157 118.700 -0.165 0.000 2.149 213 N HA -0.148 4.593 4.740 0.002 0.000 0.188 213 N C 1.871 177.266 175.510 -0.191 0.000 1.019 213 N CA 1.108 54.077 53.050 -0.135 0.000 0.857 213 N CB -0.304 38.130 38.487 -0.088 0.000 0.997 213 N HN 0.406 nan 8.380 nan 0.000 0.426 214 G N 0.084 108.719 108.800 -0.274 0.000 2.679 214 G HA2 -0.150 3.812 3.960 0.002 0.000 0.212 214 G HA3 -0.150 3.812 3.960 0.002 0.000 0.212 214 G C 1.199 175.882 174.900 -0.362 0.000 1.137 214 G CA 0.309 45.228 45.100 -0.302 0.000 0.787 214 G HN 0.231 nan 8.290 nan 0.000 0.534 215 Q N -0.171 119.361 119.800 -0.447 0.000 2.282 215 Q HA 0.189 4.530 4.340 0.002 0.000 0.206 215 Q C 1.870 177.746 176.000 -0.207 0.000 0.878 215 Q CA -0.066 55.475 55.803 -0.436 0.000 0.944 215 Q CB 0.396 28.598 28.738 -0.894 0.000 1.100 215 Q HN 0.523 nan 8.270 nan 0.000 0.509 216 K N 1.870 122.177 120.400 -0.155 0.000 2.152 216 K HA -0.174 4.148 4.320 0.002 0.000 0.206 216 K C 1.294 177.874 176.600 -0.034 0.000 1.048 216 K CA 1.664 57.912 56.287 -0.065 0.000 0.933 216 K CB 0.205 32.671 32.500 -0.056 0.000 0.721 216 K HN 0.198 nan 8.250 nan 0.000 0.447 217 D N 0.289 120.660 120.400 -0.049 0.000 2.348 217 D HA -0.180 4.461 4.640 0.002 0.000 0.216 217 D C -0.137 176.158 176.300 -0.008 0.000 0.970 217 D CA 0.585 54.570 54.000 -0.026 0.000 0.889 217 D CB -0.200 40.579 40.800 -0.035 0.000 0.912 217 D HN 0.311 nan 8.370 nan 0.000 0.524 218 Q N -0.032 119.768 119.800 -0.000 0.000 2.457 218 Q HA -0.252 4.090 4.340 0.002 0.000 0.283 218 Q C 0.977 176.985 176.000 0.014 0.000 1.234 218 Q CA 1.120 56.941 55.803 0.030 0.000 0.877 218 Q CB -1.618 27.147 28.738 0.046 0.000 1.250 218 Q HN 0.684 nan 8.270 nan 0.000 0.481 219 K N -0.026 120.373 120.400 -0.003 0.000 2.296 219 K HA -0.090 4.231 4.320 0.002 0.000 0.200 219 K C 0.752 177.349 176.600 -0.006 0.000 1.048 219 K CA 1.333 57.617 56.287 -0.004 0.000 0.966 219 K CB 0.210 32.703 32.500 -0.012 0.000 0.754 219 K HN 0.548 nan 8.250 nan 0.000 0.466 220 Q N -0.369 119.425 119.800 -0.009 0.000 2.534 220 Q HA 0.487 4.828 4.340 0.002 0.000 0.290 220 Q C -3.201 172.763 176.000 -0.060 0.000 0.991 220 Q CA -2.469 53.313 55.803 -0.036 0.000 0.783 220 Q CB 1.760 30.485 28.738 -0.023 0.000 1.470 220 Q HN -0.209 nan 8.270 nan 0.000 0.406 221 P HA 0.367 nan 4.420 nan 0.000 0.276 221 P C -1.272 175.886 177.300 -0.237 0.000 1.261 221 P CA -0.312 62.527 63.100 -0.435 0.000 0.800 221 P CB 0.274 31.271 31.700 -1.171 0.000 1.066 222 F N -1.893 117.967 119.950 -0.150 0.000 2.626 222 F HA 0.871 5.400 4.527 0.002 0.000 0.311 222 F C -1.648 174.400 175.800 0.413 0.000 1.088 222 F CA -1.630 56.479 58.000 0.181 0.000 0.949 222 F CB 1.081 40.192 39.000 0.185 0.000 1.322 222 F HN 0.358 nan 8.300 nan 0.000 0.461 223 A N 2.888 126.068 122.820 0.599 0.000 2.359 223 A HA 0.786 5.107 4.320 0.002 0.000 0.303 223 A C -2.274 175.645 177.584 0.558 0.000 1.066 223 A CA -0.649 51.663 52.037 0.458 0.000 0.730 223 A CB 1.469 20.724 19.000 0.424 0.000 1.211 223 A HN 1.140 nan 8.150 nan 0.000 0.439 224 L N 3.158 124.671 121.223 0.483 0.000 2.410 224 L HA 0.772 5.114 4.340 0.002 0.000 0.270 224 L C -1.352 175.661 176.870 0.238 0.000 0.983 224 L CA -0.386 54.645 54.840 0.318 0.000 0.822 224 L CB 2.192 44.441 42.059 0.317 0.000 1.285 224 L HN 0.440 nan 8.230 nan 0.000 0.409 225 V N 5.372 125.313 119.914 0.044 0.000 2.459 225 V HA 0.593 4.715 4.120 0.002 0.000 0.295 225 V C -0.621 175.275 176.094 -0.329 0.000 1.029 225 V CA -0.621 61.616 62.300 -0.105 0.000 0.874 225 V CB 1.892 33.464 31.823 -0.419 0.000 0.985 225 V HN 0.526 nan 8.190 nan 0.000 0.438 226 V N 4.036 123.862 119.914 -0.147 0.000 2.349 226 V HA 0.480 4.601 4.120 0.002 0.000 0.284 226 V C 0.137 176.164 176.094 -0.110 0.000 1.014 226 V CA -0.085 62.123 62.300 -0.153 0.000 0.826 226 V CB 1.438 33.245 31.823 -0.027 0.000 1.009 226 V HN 0.897 nan 8.190 nan 0.000 0.431 230 P HA 0.160 nan 4.420 nan 0.000 0.268 230 P C -2.300 175.018 177.300 0.031 0.000 1.208 230 P CA -0.405 62.571 63.100 -0.207 0.000 0.777 230 P CB 0.323 31.823 31.700 -0.334 0.000 0.875 231 P HA -0.058 nan 4.420 nan 0.000 0.259 231 P C 0.129 177.703 177.300 0.457 0.000 1.480 231 P CA 0.438 63.642 63.100 0.173 0.000 0.842 231 P CB -0.362 31.202 31.700 -0.227 0.000 1.513 232 H N 1.623 120.858 119.070 0.274 0.000 2.757 232 H HA 0.058 4.615 4.556 0.002 0.000 0.370 232 H C 0.183 175.613 175.328 0.169 0.000 1.172 232 H CA 0.518 56.727 56.048 0.268 0.000 1.426 232 H CB 0.819 30.709 29.762 0.214 0.000 1.438 232 H HN 0.016 nan 8.280 nan 0.000 0.612 233 T N -0.111 114.013 114.554 -0.716 0.000 2.898 233 T HA 0.180 4.531 4.350 0.002 0.000 0.331 233 T C 1.000 175.516 174.700 -0.307 0.000 1.085 233 T CA 0.474 62.063 62.100 -0.851 0.000 1.129 233 T CB 0.055 68.429 68.868 -0.824 0.000 1.054 233 T HN 0.967 nan 8.240 nan 0.000 0.540 234 G N 0.958 109.538 108.800 -0.366 0.000 2.309 234 G HA2 -0.169 3.793 3.960 0.002 0.000 0.183 234 G HA3 -0.169 3.793 3.960 0.002 0.000 0.183 234 G C 0.154 175.084 174.900 0.051 0.000 1.063 234 G CA 0.013 44.991 45.100 -0.204 0.000 0.768 234 G HN 0.755 nan 8.290 nan 0.000 0.490 235 Y N 0.993 121.351 120.300 0.096 0.000 2.256 235 Y HA -0.134 4.417 4.550 0.003 0.000 0.288 235 Y C 2.646 178.591 175.900 0.076 0.000 1.155 235 Y CA 1.709 59.873 58.100 0.107 0.000 1.203 235 Y CB 0.001 38.471 38.460 0.018 0.000 0.980 235 Y HN 0.623 nan 8.280 nan 0.000 0.530 236 E N 0.872 121.178 120.200 0.177 0.000 2.427 236 E HA -0.092 4.259 4.350 0.002 0.000 0.196 236 E C 0.302 176.940 176.600 0.063 0.000 1.028 236 E CA 0.466 56.919 56.400 0.089 0.000 0.864 236 E CB -0.481 29.245 29.700 0.043 0.000 0.813 236 E HN 0.438 nan 8.360 nan 0.000 0.514 237 L N 2.293 123.578 121.223 0.104 0.000 2.480 237 L HA 0.277 4.618 4.340 0.002 0.000 0.243 237 L C -0.178 176.821 176.870 0.215 0.000 1.315 237 L CA -0.449 54.440 54.840 0.082 0.000 1.231 237 L CB 0.464 42.503 42.059 -0.034 0.000 1.444 237 L HN -0.068 nan 8.230 nan 0.000 0.409 238 V N 2.065 121.955 119.914 -0.039 0.000 2.888 238 V HA 0.563 4.685 4.120 0.002 0.000 0.309 238 V C -2.379 173.471 176.094 -0.407 0.000 1.114 238 V CA -1.997 60.050 62.300 -0.422 0.000 0.940 238 V CB 3.110 34.808 31.823 -0.208 0.000 1.021 238 V HN 0.193 nan 8.190 nan 0.000 0.426 239 P HA 0.135 nan 4.420 nan 0.000 0.265 239 P C 0.123 177.304 177.300 -0.197 0.000 1.187 239 P CA 0.197 63.121 63.100 -0.293 0.000 0.766 239 P CB 0.464 31.998 31.700 -0.277 0.000 0.820 240 D N 2.884 123.187 120.400 -0.162 0.000 2.190 240 D HA -0.193 4.449 4.640 0.002 0.000 0.200 240 D C 1.813 178.016 176.300 -0.163 0.000 0.992 240 D CA 1.324 55.249 54.000 -0.124 0.000 0.854 240 D CB -0.138 40.603 40.800 -0.097 0.000 0.936 240 D HN 0.557 nan 8.370 nan 0.000 0.462 241 R N 0.057 120.384 120.500 -0.289 0.000 2.120 241 R HA -0.163 4.179 4.340 0.002 0.000 0.234 241 R C 1.814 177.898 176.300 -0.360 0.000 1.123 241 R CA 1.100 56.984 56.100 -0.361 0.000 0.975 241 R CB -0.782 29.226 30.300 -0.487 0.000 0.866 241 R HN 0.236 nan 8.270 nan 0.000 0.446 242 Y N 1.482 121.724 120.300 -0.095 0.000 2.337 242 Y HA 0.113 4.664 4.550 0.002 0.000 0.293 242 Y C 2.084 178.008 175.900 0.040 0.000 1.123 242 Y CA 0.598 58.673 58.100 -0.042 0.000 1.201 242 Y CB -0.019 38.382 38.460 -0.098 0.000 1.011 242 Y HN -0.007 nan 8.280 nan 0.000 0.545 243 K N 0.125 120.595 120.400 0.116 0.000 2.103 243 K HA -0.168 4.153 4.320 0.002 0.000 0.204 243 K C 1.829 178.479 176.600 0.084 0.000 1.052 243 K CA 1.398 57.757 56.287 0.121 0.000 0.945 243 K CB -0.114 32.411 32.500 0.041 0.000 0.722 243 K HN 0.192 nan 8.250 nan 0.000 0.443 244 E N 1.139 121.338 120.200 -0.002 0.000 2.160 244 E HA -0.150 4.202 4.350 0.002 0.000 0.195 244 E C 1.670 178.227 176.600 -0.071 0.000 0.991 244 E CA 0.930 57.307 56.400 -0.039 0.000 0.810 244 E CB -0.095 29.560 29.700 -0.075 0.000 0.742 244 E HN 0.257 nan 8.360 nan 0.000 0.466 245 I N -0.577 119.922 120.570 -0.118 0.000 2.454 245 I HA -0.245 3.927 4.170 0.002 0.000 0.254 245 I C 0.822 176.641 176.117 -0.496 0.000 1.156 245 I CA 1.034 62.137 61.300 -0.328 0.000 1.433 245 I CB -0.007 37.723 38.000 -0.449 0.000 1.082 245 I HN 0.181 nan 8.210 nan 0.000 0.432 246 Y N 0.576 120.890 120.300 0.023 0.000 2.636 246 Y HA 0.111 4.662 4.550 0.002 0.000 0.260 246 Y C 1.945 177.851 175.900 0.010 0.000 1.177 246 Y CA -0.534 57.585 58.100 0.032 0.000 1.209 246 Y CB -0.285 38.215 38.460 0.066 0.000 1.166 246 Y HN 0.104 nan 8.280 nan 0.000 0.531 247 K N -0.599 119.843 120.400 0.071 0.000 2.209 247 K HA -0.136 4.185 4.320 0.002 0.000 0.204 247 K C 0.109 176.728 176.600 0.032 0.000 1.048 247 K CA 1.997 58.309 56.287 0.040 0.000 0.940 247 K CB 0.009 32.512 32.500 0.004 0.000 0.729 247 K HN 0.143 nan 8.250 nan 0.000 0.451 248 D N 0.819 121.236 120.400 0.028 0.000 2.395 248 D HA 0.059 4.701 4.640 0.002 0.000 0.213 248 D C -0.104 176.225 176.300 0.048 0.000 1.110 248 D CA -0.319 53.695 54.000 0.023 0.000 0.835 248 D CB 0.189 40.990 40.800 0.002 0.000 0.965 248 D HN 0.099 nan 8.370 nan 0.000 0.505 249 L N 2.067 123.347 121.223 0.095 0.000 2.540 249 L HA 0.022 4.363 4.340 0.002 0.000 0.276 249 L C 0.274 177.193 176.870 0.081 0.000 1.212 249 L CA 0.350 55.270 54.840 0.133 0.000 0.893 249 L CB 0.518 42.721 42.059 0.241 0.000 1.138 249 L HN -0.198 nan 8.230 nan 0.000 0.491 250 D N 4.271 124.716 120.400 0.075 0.000 2.453 250 D HA 0.057 4.698 4.640 0.002 0.000 0.223 250 D C 1.089 177.422 176.300 0.056 0.000 1.183 250 D CA -0.071 53.959 54.000 0.051 0.000 0.933 250 D CB 0.874 41.700 40.800 0.043 0.000 1.038 250 D HN 0.490 nan 8.370 nan 0.000 0.513 251 V N 3.603 123.537 119.914 0.034 0.000 2.343 251 V HA -0.230 3.892 4.120 0.002 0.000 0.247 251 V C 2.359 178.485 176.094 0.054 0.000 1.051 251 V CA 1.481 63.796 62.300 0.025 0.000 1.036 251 V CB -0.392 31.413 31.823 -0.030 0.000 0.654 251 V HN 0.453 nan 8.190 nan 0.000 0.451 252 E N 0.707 120.928 120.200 0.035 0.000 2.118 252 E HA -0.184 4.167 4.350 0.002 0.000 0.195 252 E C 2.146 178.763 176.600 0.030 0.000 0.992 252 E CA 1.516 57.934 56.400 0.030 0.000 0.804 252 E CB -0.515 29.193 29.700 0.014 0.000 0.741 252 E HN 0.545 nan 8.360 nan 0.000 0.458 253 A N 0.151 122.993 122.820 0.036 0.000 1.972 253 A HA -0.126 4.196 4.320 0.002 0.000 0.219 253 A C 2.193 179.805 177.584 0.047 0.000 1.169 253 A CA 1.196 53.254 52.037 0.035 0.000 0.635 253 A CB -0.619 18.405 19.000 0.040 0.000 0.810 253 A HN 0.333 nan 8.150 nan 0.000 0.446 254 L N -0.907 120.365 121.223 0.081 0.000 2.191 254 L HA -0.205 4.136 4.340 0.002 0.000 0.212 254 L C 2.042 178.948 176.870 0.060 0.000 1.103 254 L CA 0.849 55.760 54.840 0.118 0.000 0.769 254 L CB -0.549 41.632 42.059 0.204 0.000 0.908 254 L HN 0.463 nan 8.230 nan 0.000 0.438 255 C N -0.771 118.539 119.300 0.017 0.000 2.576 255 C HA 0.032 4.493 4.460 0.002 0.000 0.267 255 C C 1.398 176.319 174.990 -0.114 0.000 1.364 255 C CA -0.717 58.240 59.018 -0.101 0.000 1.723 255 C CB -1.172 26.509 27.740 -0.098 0.000 1.778 255 C HN 0.170 nan 8.230 nan 0.000 0.572 256 K N 1.396 121.760 120.400 -0.059 0.000 2.436 256 K HA 0.373 4.695 4.320 0.002 0.000 0.282 256 K C 1.146 177.700 176.600 -0.077 0.000 1.044 256 K CA 0.968 57.222 56.287 -0.055 0.000 1.028 256 K CB -0.407 32.082 32.500 -0.020 0.000 0.919 256 K HN 0.479 nan 8.250 nan 0.000 0.474 257 G N 4.166 112.909 108.800 -0.094 0.000 2.160 257 G HA2 -0.249 3.713 3.960 0.002 0.000 0.251 257 G HA3 -0.249 3.713 3.960 0.002 0.000 0.251 257 G C -0.265 174.480 174.900 -0.258 0.000 1.008 257 G CA 0.030 45.069 45.100 -0.101 0.000 0.724 257 G HN 0.518 nan 8.290 nan 0.000 0.514 258 R N 0.050 120.346 120.500 -0.341 0.000 2.505 258 R HA 0.277 4.618 4.340 0.002 0.000 0.284 258 R C -1.463 174.546 176.300 -0.486 0.000 1.324 258 R CA -1.575 54.177 56.100 -0.580 0.000 1.432 258 R CB 1.263 31.282 30.300 -0.468 0.000 1.107 258 R HN 0.259 nan 8.270 nan 0.000 0.587 259 P HA -0.136 nan 4.420 nan 0.000 0.225 259 P C 0.394 177.489 177.300 -0.342 0.000 1.148 259 P CA 0.969 63.899 63.100 -0.285 0.000 0.779 259 P CB 0.371 31.974 31.700 -0.161 0.000 0.780 260 D N -0.211 119.896 120.400 -0.488 0.000 2.347 260 D HA -0.045 4.596 4.640 0.002 0.000 0.215 260 D C 0.813 176.742 176.300 -0.618 0.000 0.976 260 D CA 0.135 53.717 54.000 -0.697 0.000 0.884 260 D CB -0.502 39.718 40.800 -0.968 0.000 0.915 260 D HN 0.257 nan 8.370 nan 0.000 0.526 261 I N 2.021 122.279 120.570 -0.520 0.000 2.304 261 I HA 0.212 4.383 4.170 0.002 0.000 0.291 261 I C -2.138 173.784 176.117 -0.325 0.000 1.018 261 I CA -2.083 58.915 61.300 -0.503 0.000 1.260 261 I CB 1.220 38.806 38.000 -0.690 0.000 1.390 261 I HN -0.344 nan 8.210 nan 0.000 0.475 262 P HA 0.014 nan 4.420 nan 0.000 0.269 262 P C -0.274 176.959 177.300 -0.111 0.000 1.211 262 P CA -0.175 62.839 63.100 -0.143 0.000 0.781 262 P CB 0.535 32.179 31.700 -0.093 0.000 0.877 263 A N 2.071 124.843 122.820 -0.080 0.000 2.406 263 A HA 0.132 4.453 4.320 0.002 0.000 0.243 263 A C 0.463 178.028 177.584 -0.032 0.000 1.082 263 A CA -0.205 51.797 52.037 -0.058 0.000 0.786 263 A CB -0.178 18.794 19.000 -0.047 0.000 1.029 263 A HN 0.543 nan 8.150 nan 0.000 0.495 264 K N -0.122 120.265 120.400 -0.022 0.000 2.436 264 K HA 0.344 4.666 4.320 0.002 0.000 0.275 264 K C 1.162 177.758 176.600 -0.005 0.000 0.999 264 K CA 1.108 57.392 56.287 -0.006 0.000 0.980 264 K CB 0.004 32.501 32.500 -0.005 0.000 0.919 264 K HN 1.529 nan 8.250 nan 0.000 0.484 265 G N 1.895 110.696 108.800 0.002 0.000 2.232 265 G HA2 -0.269 3.693 3.960 0.002 0.000 0.226 265 G HA3 -0.269 3.693 3.960 0.002 0.000 0.226 265 G C 0.138 175.040 174.900 0.003 0.000 0.996 265 G CA 0.294 45.395 45.100 0.002 0.000 0.626 265 G HN 0.854 nan 8.290 nan 0.000 0.509 266 T N -0.532 114.023 114.554 0.003 0.000 2.902 266 T HA 0.679 5.031 4.350 0.002 0.000 0.280 266 T C 0.419 175.129 174.700 0.017 0.000 0.992 266 T CA -0.294 61.807 62.100 0.003 0.000 1.015 266 T CB 2.241 71.103 68.868 -0.009 0.000 1.044 266 T HN 0.184 nan 8.240 nan 0.000 0.520 270 D N 0.258 120.708 120.400 0.083 0.000 2.183 270 D HA 0.008 4.650 4.640 0.002 0.000 0.203 270 D C 1.750 178.103 176.300 0.087 0.000 0.969 270 D CA 0.621 54.663 54.000 0.069 0.000 0.842 270 D CB 0.003 40.835 40.800 0.054 0.000 0.957 270 D HN 0.328 nan 8.370 nan 0.000 0.484 271 Y N 0.593 120.899 120.300 0.011 0.000 2.181 271 Y HA -0.238 4.313 4.550 0.002 0.000 0.288 271 Y C 2.094 177.978 175.900 -0.026 0.000 1.146 271 Y CA 1.202 59.300 58.100 -0.003 0.000 1.164 271 Y CB -0.567 37.899 38.460 0.009 0.000 0.982 271 Y HN -0.082 nan 8.280 nan 0.000 0.515 272 F N 0.812 120.685 119.950 -0.129 0.000 2.075 272 F HA -0.170 4.359 4.527 0.002 0.000 0.297 272 F C 2.370 177.998 175.800 -0.286 0.000 1.113 272 F CA 2.005 59.852 58.000 -0.255 0.000 1.218 272 F CB -0.468 38.432 39.000 -0.166 0.000 0.984 272 F HN -0.123 nan 8.300 nan 0.000 0.472 273 R N -0.009 120.446 120.500 -0.075 0.000 2.120 273 R HA -0.193 4.148 4.340 0.002 0.000 0.234 273 R C 2.084 178.234 176.300 -0.250 0.000 1.123 273 R CA 1.506 57.517 56.100 -0.148 0.000 0.975 273 R CB -0.827 29.475 30.300 0.002 0.000 0.866 273 R HN 0.470 nan 8.270 nan 0.000 0.446 274 N N 0.167 118.726 118.700 -0.234 0.000 2.494 274 N HA -0.044 4.697 4.740 0.002 0.000 0.182 274 N C 0.685 176.011 175.510 -0.307 0.000 1.076 274 N CA 0.480 53.403 53.050 -0.212 0.000 0.908 274 N CB 0.273 38.684 38.487 -0.127 0.000 0.967 274 N HN 0.268 nan 8.380 nan 0.000 0.449 275 N N 0.342 118.740 118.700 -0.502 0.000 2.193 275 N HA 0.000 4.742 4.740 0.002 0.000 0.210 275 N C 1.277 176.358 175.510 -0.715 0.000 1.215 275 N CA -0.112 52.593 53.050 -0.575 0.000 0.901 275 N CB 0.504 38.550 38.487 -0.735 0.000 1.060 275 N HN 0.148 nan 8.380 nan 0.000 0.508 276 I N 2.409 122.468 120.570 -0.851 0.000 2.286 276 I HA -0.164 4.007 4.170 0.002 0.000 0.248 276 I C 2.249 177.870 176.117 -0.827 0.000 1.115 276 I CA 1.382 62.080 61.300 -1.004 0.000 1.392 276 I CB 0.020 37.288 38.000 -1.220 0.000 1.065 276 I HN -0.033 nan 8.210 nan 0.000 0.418 277 R N 0.104 120.288 120.500 -0.528 0.000 2.073 277 R HA -0.156 4.185 4.340 0.002 0.000 0.234 277 R C 2.105 178.229 176.300 -0.293 0.000 1.134 277 R CA 2.069 57.963 56.100 -0.343 0.000 0.952 277 R CB -0.651 29.564 30.300 -0.141 0.000 0.850 277 R HN 0.527 nan 8.270 nan 0.000 0.433 278 N N -0.589 117.973 118.700 -0.230 0.000 2.331 278 N HA -0.174 4.568 4.740 0.002 0.000 0.180 278 N C 1.516 176.953 175.510 -0.121 0.000 1.019 278 N CA 0.486 53.470 53.050 -0.110 0.000 0.881 278 N CB -0.051 38.419 38.487 -0.028 0.000 0.972 278 N HN 0.182 nan 8.380 nan 0.000 0.435 279 Y N 0.712 120.736 120.300 -0.460 0.000 2.145 279 Y HA -0.235 4.316 4.550 0.002 0.000 0.286 279 Y C 1.600 177.342 175.900 -0.264 0.000 1.145 279 Y CA 1.479 59.301 58.100 -0.463 0.000 1.148 279 Y CB -0.361 37.644 38.460 -0.758 0.000 0.981 279 Y HN 0.080 nan 8.280 nan 0.000 0.507 280 Y N -0.286 119.732 120.300 -0.470 0.000 2.242 280 Y HA -0.107 4.444 4.550 0.002 0.000 0.291 280 Y C 2.676 178.280 175.900 -0.493 0.000 1.137 280 Y CA 0.560 58.252 58.100 -0.680 0.000 1.181 280 Y CB -1.492 36.240 38.460 -1.213 0.000 0.989 280 Y HN 0.235 nan 8.280 nan 0.000 0.527 281 A N -0.813 121.908 122.820 -0.165 0.000 1.902 281 A HA -0.210 4.112 4.320 0.002 0.000 0.217 281 A C 2.494 180.097 177.584 0.033 0.000 1.181 281 A CA 1.815 53.933 52.037 0.135 0.000 0.623 281 A CB -1.408 17.680 19.000 0.146 0.000 0.818 281 A HN 0.525 nan 8.150 nan 0.000 0.443 282 C N -0.730 118.565 119.300 -0.009 0.000 2.432 282 C HA -0.086 4.376 4.460 0.002 0.000 0.277 282 C C 2.577 177.586 174.990 0.031 0.000 1.249 282 C CA 0.963 60.035 59.018 0.090 0.000 1.725 282 C CB -1.327 26.487 27.740 0.123 0.000 2.028 282 C HN 0.628 nan 8.230 nan 0.000 0.477 283 I N 0.455 120.935 120.570 -0.150 0.000 2.179 283 I HA -0.214 3.957 4.170 0.002 0.000 0.242 283 I C 2.530 178.647 176.117 -0.000 0.000 1.088 283 I CA 1.755 62.972 61.300 -0.139 0.000 1.357 283 I CB -0.761 37.012 38.000 -0.378 0.000 1.051 283 I HN 0.348 nan 8.210 nan 0.000 0.409 284 T N 0.323 114.885 114.554 0.014 0.000 2.788 284 T HA -0.110 4.241 4.350 0.002 0.000 0.268 284 T C 1.848 176.471 174.700 -0.129 0.000 1.044 284 T CA 1.419 63.551 62.100 0.053 0.000 1.139 284 T CB -0.584 68.421 68.868 0.227 0.000 0.867 284 T HN 0.590 nan 8.240 nan 0.000 0.454 285 G N 0.801 109.335 108.800 -0.443 0.000 2.402 285 G HA2 -0.141 3.821 3.960 0.002 0.000 0.216 285 G HA3 -0.141 3.821 3.960 0.002 0.000 0.216 285 G C 1.700 176.577 174.900 -0.039 0.000 1.162 285 G CA 0.615 45.168 45.100 -0.912 0.000 0.777 285 G HN 0.416 nan 8.290 nan 0.000 0.539 286 V N 1.198 121.176 119.914 0.107 0.000 2.343 286 V HA -0.197 3.924 4.120 0.002 0.000 0.247 286 V C 2.464 178.584 176.094 0.043 0.000 1.051 286 V CA 2.421 64.769 62.300 0.080 0.000 1.036 286 V CB -0.442 31.473 31.823 0.152 0.000 0.654 286 V HN 0.508 nan 8.190 nan 0.000 0.451 287 D N -0.123 120.299 120.400 0.038 0.000 2.116 287 D HA -0.279 4.363 4.640 0.002 0.000 0.193 287 D C 2.187 178.530 176.300 0.072 0.000 0.998 287 D CA 1.856 55.868 54.000 0.020 0.000 0.836 287 D CB -0.129 40.711 40.800 0.066 0.000 0.951 287 D HN 0.578 nan 8.370 nan 0.000 0.449 288 E N -0.505 119.762 120.200 0.112 0.000 2.110 288 E HA -0.209 4.142 4.350 0.002 0.000 0.193 288 E C 1.744 178.287 176.600 -0.095 0.000 0.988 288 E CA 1.073 57.516 56.400 0.072 0.000 0.804 288 E CB 0.007 29.840 29.700 0.222 0.000 0.745 288 E HN 0.299 nan 8.360 nan 0.000 0.458 289 N N -0.000 118.698 118.700 -0.002 0.000 2.331 289 N HA -0.099 4.643 4.740 0.002 0.000 0.180 289 N C 1.819 177.295 175.510 -0.056 0.000 1.019 289 N CA 0.795 53.841 53.050 -0.007 0.000 0.881 289 N CB 0.190 38.703 38.487 0.043 0.000 0.972 289 N HN 0.090 nan 8.380 nan 0.000 0.435 290 V N 0.953 120.825 119.914 -0.069 0.000 2.427 290 V HA -0.120 4.001 4.120 0.002 0.000 0.248 290 V C 2.463 178.481 176.094 -0.127 0.000 1.051 290 V CA 1.900 64.160 62.300 -0.066 0.000 1.048 290 V CB -1.026 30.722 31.823 -0.126 0.000 0.666 290 V HN 0.301 nan 8.190 nan 0.000 0.456 291 G N -0.111 108.510 108.800 -0.297 0.000 2.422 291 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 291 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 291 G C 1.742 176.457 174.900 -0.309 0.000 1.146 291 G CA 0.668 45.457 45.100 -0.518 0.000 0.769 291 G HN 0.443 nan 8.290 nan 0.000 0.547 292 R N -0.164 120.198 120.500 -0.230 0.000 2.081 292 R HA 0.065 4.406 4.340 0.002 0.000 0.235 292 R C 2.554 178.819 176.300 -0.057 0.000 1.131 292 R CA 1.091 57.124 56.100 -0.111 0.000 0.960 292 R CB -0.367 29.898 30.300 -0.059 0.000 0.856 292 R HN 0.388 nan 8.270 nan 0.000 0.436 293 I N 0.613 121.162 120.570 -0.036 0.000 2.252 293 I HA -0.259 3.912 4.170 0.002 0.000 0.245 293 I C 2.069 178.207 176.117 0.034 0.000 1.102 293 I CA 0.927 62.239 61.300 0.020 0.000 1.385 293 I CB -0.245 37.785 38.000 0.051 0.000 1.064 293 I HN 0.094 nan 8.210 nan 0.000 0.414 294 I N 0.813 121.382 120.570 -0.002 0.000 2.226 294 I HA -0.289 3.882 4.170 0.002 0.000 0.245 294 I C 2.541 178.599 176.117 -0.099 0.000 1.100 294 I CA 1.612 62.892 61.300 -0.033 0.000 1.374 294 I CB -1.290 36.648 38.000 -0.104 0.000 1.057 294 I HN 0.397 nan 8.210 nan 0.000 0.413 295 E N 0.984 121.130 120.200 -0.090 0.000 2.110 295 E HA -0.203 4.148 4.350 0.002 0.000 0.193 295 E C 2.289 178.870 176.600 -0.032 0.000 0.988 295 E CA 1.365 57.718 56.400 -0.077 0.000 0.804 295 E CB 0.097 29.761 29.700 -0.061 0.000 0.745 295 E HN 0.440 nan 8.360 nan 0.000 0.458 296 A N 0.921 123.738 122.820 -0.005 0.000 1.898 296 A HA -0.133 4.188 4.320 0.002 0.000 0.216 296 A C 2.175 179.791 177.584 0.055 0.000 1.181 296 A CA 0.985 53.033 52.037 0.019 0.000 0.620 296 A CB -0.577 18.438 19.000 0.024 0.000 0.819 296 A HN 0.294 nan 8.150 nan 0.000 0.442 297 L N -0.726 120.557 121.223 0.099 0.000 2.017 297 L HA -0.216 4.125 4.340 0.002 0.000 0.208 297 L C 2.618 179.591 176.870 0.171 0.000 1.073 297 L CA 1.818 56.775 54.840 0.194 0.000 0.745 297 L CB -0.439 41.820 42.059 0.334 0.000 0.894 297 L HN 0.358 nan 8.230 nan 0.000 0.432 298 K N -0.472 119.969 120.400 0.068 0.000 2.097 298 K HA -0.240 4.082 4.320 0.002 0.000 0.205 298 K C 2.134 178.762 176.600 0.047 0.000 1.050 298 K CA 1.287 57.599 56.287 0.040 0.000 0.938 298 K CB -0.114 32.322 32.500 -0.108 0.000 0.718 298 K HN 0.106 nan 8.250 nan 0.000 0.442 299 Q N 1.336 121.151 119.800 0.025 0.000 2.170 299 Q HA -0.098 4.244 4.340 0.002 0.000 0.203 299 Q C 1.038 177.058 176.000 0.033 0.000 0.976 299 Q CA 1.523 57.338 55.803 0.021 0.000 0.858 299 Q CB 0.038 28.781 28.738 0.008 0.000 0.907 299 Q HN 0.207 nan 8.270 nan 0.000 0.433 300 N N 0.318 119.047 118.700 0.049 0.000 2.270 300 N HA 0.081 4.822 4.740 0.002 0.000 0.198 300 N C -0.707 174.849 175.510 0.077 0.000 1.117 300 N CA 0.357 53.435 53.050 0.047 0.000 0.845 300 N CB 0.056 38.561 38.487 0.030 0.000 0.980 300 N HN 0.397 nan 8.380 nan 0.000 0.486 301 N N 0.324 119.084 118.700 0.099 0.000 2.735 301 N HA -0.176 4.566 4.740 0.002 0.000 0.248 301 N C -0.379 175.224 175.510 0.156 0.000 1.083 301 N CA 0.088 53.211 53.050 0.120 0.000 0.703 301 N CB -1.036 37.502 38.487 0.085 0.000 1.005 301 N HN 0.262 nan 8.380 nan 0.000 0.550 302 L N -0.784 120.561 121.223 0.203 0.000 3.066 302 L HA 0.246 4.587 4.340 0.002 0.000 0.265 302 L C 0.857 177.906 176.870 0.298 0.000 1.232 302 L CA -0.278 54.712 54.840 0.250 0.000 1.031 302 L CB 0.046 42.288 42.059 0.305 0.000 1.379 302 L HN 0.184 nan 8.230 nan 0.000 0.563 303 F N 0.629 120.655 119.950 0.128 0.000 2.453 303 F HA 0.089 4.617 4.527 0.002 0.000 0.284 303 F C 1.907 177.793 175.800 0.143 0.000 1.065 303 F CA 0.874 58.948 58.000 0.123 0.000 1.411 303 F CB 0.404 39.463 39.000 0.099 0.000 1.131 303 F HN 0.047 nan 8.300 nan 0.000 0.582 304 D N 0.087 120.552 120.400 0.109 0.000 2.117 304 D HA -0.187 4.455 4.640 0.002 0.000 0.197 304 D C 0.947 177.316 176.300 0.114 0.000 0.987 304 D CA 1.350 55.372 54.000 0.038 0.000 0.829 304 D CB -0.462 40.400 40.800 0.105 0.000 0.961 304 D HN 0.216 nan 8.370 nan 0.000 0.460 305 N N -0.204 118.586 118.700 0.150 0.000 2.546 305 N HA 0.074 4.815 4.740 0.002 0.000 0.286 305 N C -1.482 174.075 175.510 0.078 0.000 1.259 305 N CA -0.019 53.189 53.050 0.262 0.000 0.939 305 N CB 0.343 38.952 38.487 0.203 0.000 1.243 305 N HN -0.209 nan 8.380 nan 0.000 0.511 306 T N 0.213 114.736 114.554 -0.052 0.000 2.886 306 T HA 0.433 4.784 4.350 0.002 0.000 0.292 306 T C -0.079 174.398 174.700 -0.371 0.000 1.012 306 T CA -0.475 61.479 62.100 -0.244 0.000 0.982 306 T CB 1.338 70.140 68.868 -0.111 0.000 1.018 306 T HN 0.015 nan 8.240 nan 0.000 0.451 307 I N 3.131 123.392 120.570 -0.514 0.000 2.337 307 I HA 0.323 4.494 4.170 0.002 0.000 0.291 307 I C -0.291 175.717 176.117 -0.182 0.000 1.046 307 I CA -0.564 60.488 61.300 -0.414 0.000 1.324 307 I CB 0.896 38.591 38.000 -0.508 0.000 1.409 307 I HN 0.226 nan 8.210 nan 0.000 0.494 308 V N 7.815 127.675 119.914 -0.089 0.000 2.398 308 V HA 0.405 4.526 4.120 0.002 0.000 0.286 308 V C -0.001 176.093 176.094 -0.001 0.000 1.026 308 V CA -0.594 61.710 62.300 0.007 0.000 0.868 308 V CB 1.914 33.808 31.823 0.119 0.000 0.982 308 V HN 0.382 nan 8.190 nan 0.000 0.443 309 V N 5.377 125.253 119.914 -0.065 0.000 2.540 309 V HA 0.516 4.638 4.120 0.002 0.000 0.302 309 V C -0.905 175.083 176.094 -0.176 0.000 1.035 309 V CA -0.630 61.567 62.300 -0.171 0.000 0.873 309 V CB 1.863 33.413 31.823 -0.454 0.000 0.992 309 V HN 0.712 nan 8.190 nan 0.000 0.428 310 F N 3.805 123.631 119.950 -0.207 0.000 2.460 310 F HA 0.780 5.308 4.527 0.002 0.000 0.341 310 F C -0.050 175.630 175.800 -0.200 0.000 1.130 310 F CA 0.255 58.136 58.000 -0.199 0.000 0.962 310 F CB 1.817 40.735 39.000 -0.137 0.000 1.171 310 F HN 0.608 nan 8.300 nan 0.000 0.436 311 T N 2.870 116.873 114.554 -0.919 0.000 2.626 311 T HA 0.692 5.043 4.350 0.002 0.000 0.299 311 T C -1.671 172.678 174.700 -0.585 0.000 1.181 311 T CA -0.422 61.342 62.100 -0.560 0.000 1.053 311 T CB 1.463 70.234 68.868 -0.162 0.000 1.566 311 T HN 0.666 nan 8.240 nan 0.000 0.486 312 S N -0.788 114.734 115.700 -0.296 0.000 2.570 312 S HA 0.438 4.910 4.470 0.002 0.000 0.270 312 S C -0.299 173.917 174.600 -0.641 0.000 1.149 312 S CA -0.019 57.984 58.200 -0.328 0.000 0.837 312 S CB 1.540 64.630 63.200 -0.183 0.000 1.124 312 S HN 0.841 nan 8.310 nan 0.000 0.465 313 D N 1.052 121.030 120.400 -0.703 0.000 2.277 313 D HA 0.111 4.752 4.640 0.002 0.000 0.208 313 D C 0.495 176.558 176.300 -0.395 0.000 0.962 313 D CA 1.408 54.840 54.000 -0.946 0.000 0.865 313 D CB -0.351 40.184 40.800 -0.443 0.000 0.939 313 D HN 0.807 nan 8.370 nan 0.000 0.510 314 H N -4.491 114.497 119.070 -0.136 0.000 2.921 314 H HA 0.556 5.113 4.556 0.002 0.000 0.287 314 H C 0.030 175.432 175.328 0.123 0.000 1.434 314 H CA -0.837 55.227 56.048 0.026 0.000 1.178 314 H CB 0.742 30.554 29.762 0.083 0.000 1.836 314 H HN -0.013 nan 8.280 nan 0.000 0.495 315 G N -0.252 108.771 108.800 0.372 0.000 2.714 315 G HA2 0.582 4.543 3.960 0.002 0.000 0.197 315 G HA3 0.582 4.543 3.960 0.002 0.000 0.197 315 G C -1.020 174.104 174.900 0.373 0.000 1.449 315 G CA -0.095 45.203 45.100 0.330 0.000 1.065 315 G HN 0.835 nan 8.290 nan 0.000 0.575 316 I N -1.959 118.743 120.570 0.221 0.000 2.785 316 I HA 0.396 4.567 4.170 0.002 0.000 0.293 316 I C -0.337 175.827 176.117 0.078 0.000 1.446 316 I CA -0.709 60.681 61.300 0.150 0.000 1.028 316 I CB 1.242 39.302 38.000 0.101 0.000 1.349 316 I HN 0.583 nan 8.210 nan 0.000 0.438 320 A N 0.779 123.549 122.820 -0.083 0.000 2.498 320 A HA 0.471 4.793 4.320 0.002 0.000 0.239 320 A C 1.136 178.581 177.584 -0.233 0.000 1.068 320 A CA 0.825 52.695 52.037 -0.277 0.000 0.766 320 A CB -0.404 18.425 19.000 -0.284 0.000 1.003 320 A HN 0.943 nan 8.150 nan 0.000 0.497 321 H N 0.619 119.493 119.070 -0.327 0.000 2.861 321 H HA -0.134 4.424 4.556 0.002 0.000 0.289 321 H C 0.263 175.475 175.328 -0.193 0.000 1.176 321 H CA 1.162 56.977 56.048 -0.389 0.000 1.146 321 H CB -1.220 28.010 29.762 -0.887 0.000 1.330 321 H HN 1.001 nan 8.280 nan 0.000 0.379 322 E N -2.300 117.858 120.200 -0.070 0.000 2.971 322 E HA -0.216 4.135 4.350 0.002 0.000 0.278 322 E C -0.418 176.174 176.600 -0.013 0.000 1.009 322 E CA 0.985 57.367 56.400 -0.031 0.000 0.862 322 E CB -1.705 27.989 29.700 -0.010 0.000 1.436 322 E HN 0.643 nan 8.360 nan 0.000 0.434 323 N N -0.677 118.021 118.700 -0.004 0.000 2.392 323 N HA 0.486 5.227 4.740 0.002 0.000 0.283 323 N C 0.683 176.198 175.510 0.009 0.000 1.003 323 N CA 0.467 53.519 53.050 0.004 0.000 0.892 323 N CB 1.625 40.131 38.487 0.032 0.000 1.193 323 N HN 0.099 nan 8.380 nan 0.000 0.487 324 A N 1.454 124.251 122.820 -0.039 0.000 1.975 324 A HA 0.286 4.607 4.320 0.002 0.000 0.215 324 A C 1.184 178.809 177.584 0.068 0.000 1.170 324 A CA 1.304 53.307 52.037 -0.056 0.000 0.656 324 A CB -0.424 18.397 19.000 -0.299 0.000 0.821 324 A HN 0.628 nan 8.150 nan 0.000 0.449 325 G N -0.540 108.281 108.800 0.035 0.000 3.019 325 G HA2 0.482 4.444 3.960 0.002 0.000 0.152 325 G HA3 0.482 4.444 3.960 0.002 0.000 0.152 325 G C 0.265 175.201 174.900 0.059 0.000 1.320 325 G CA 0.320 45.456 45.100 0.060 0.000 1.013 325 G HN 0.426 nan 8.290 nan 0.000 0.593 326 K N -1.466 118.952 120.400 0.029 0.000 1.828 326 K HA 0.385 4.707 4.320 0.002 0.000 0.268 326 K C -0.257 176.349 176.600 0.011 0.000 0.973 326 K CA 0.217 56.511 56.287 0.011 0.000 1.093 326 K CB -0.499 31.967 32.500 -0.057 0.000 2.798 326 K HN 0.386 nan 8.250 nan 0.000 1.015 327 D N -0.258 120.168 120.400 0.042 0.000 2.775 327 D HA -0.153 4.488 4.640 0.002 0.000 0.235 327 D C -1.194 175.162 176.300 0.095 0.000 1.120 327 D CA 0.662 54.761 54.000 0.164 0.000 0.708 327 D CB -0.960 39.952 40.800 0.187 0.000 1.084 327 D HN 0.482 nan 8.370 nan 0.000 0.434 328 I N -0.429 120.162 120.570 0.034 0.000 3.004 328 I HA 0.402 4.574 4.170 0.002 0.000 0.305 328 I C 0.766 176.609 176.117 -0.456 0.000 1.312 328 I CA -1.082 60.020 61.300 -0.330 0.000 0.992 328 I CB 1.075 38.770 38.000 -0.508 0.000 1.282 328 I HN -0.119 nan 8.210 nan 0.000 0.449 329 F N 2.321 121.789 119.950 -0.804 0.000 2.604 329 F HA 0.238 4.766 4.527 0.003 0.000 0.298 329 F C 0.132 175.611 175.800 -0.535 0.000 1.131 329 F CA -0.295 57.084 58.000 -1.035 0.000 1.457 329 F CB -1.204 36.913 39.000 -1.471 0.000 1.095 329 F HN 0.191 nan 8.300 nan 0.000 0.574 330 Y N 2.590 122.727 120.300 -0.272 0.000 2.683 330 Y HA -0.013 4.538 4.550 0.002 0.000 0.340 330 Y C 1.852 177.711 175.900 -0.069 0.000 1.245 330 Y CA -0.504 57.485 58.100 -0.185 0.000 1.485 330 Y CB 0.250 38.521 38.460 -0.316 0.000 1.328 330 Y HN 0.029 nan 8.280 nan 0.000 0.603 331 E N 1.695 121.983 120.200 0.147 0.000 2.097 331 E HA -0.249 4.102 4.350 0.002 0.000 0.196 331 E C 1.860 178.541 176.600 0.135 0.000 1.000 331 E CA 1.710 58.178 56.400 0.114 0.000 0.804 331 E CB -0.124 29.627 29.700 0.085 0.000 0.740 331 E HN 0.831 nan 8.360 nan 0.000 0.454 332 E N 1.025 121.313 120.200 0.147 0.000 2.333 332 E HA -0.084 4.267 4.350 0.002 0.000 0.198 332 E C 1.215 177.909 176.600 0.156 0.000 1.007 332 E CA 0.419 56.904 56.400 0.140 0.000 0.845 332 E CB -0.085 29.680 29.700 0.109 0.000 0.766 332 E HN -0.025 nan 8.360 nan 0.000 0.507 336 I N -0.365 120.298 120.570 0.156 0.000 2.934 336 I HA 0.759 4.930 4.170 0.002 0.000 0.306 336 I C -2.398 173.799 176.117 0.133 0.000 1.110 336 I CA -2.530 58.854 61.300 0.140 0.000 1.019 336 I CB 2.767 40.803 38.000 0.061 0.000 1.227 336 I HN 0.250 nan 8.210 nan 0.000 0.434 340 L N 5.571 126.873 121.223 0.133 0.000 2.431 340 L HA 0.828 5.169 4.340 0.002 0.000 0.266 340 L C -0.732 176.196 176.870 0.098 0.000 0.978 340 L CA -0.022 54.893 54.840 0.125 0.000 0.822 340 L CB 2.100 44.286 42.059 0.211 0.000 1.310 340 L HN 0.778 nan 8.230 nan 0.000 0.409 341 S N 2.463 118.214 115.700 0.085 0.000 2.548 341 S HA 0.740 5.211 4.470 0.002 0.000 0.286 341 S C -1.545 173.098 174.600 0.073 0.000 1.098 341 S CA -0.557 57.682 58.200 0.065 0.000 0.930 341 S CB 2.066 65.306 63.200 0.066 0.000 1.070 341 S HN 0.751 nan 8.310 nan 0.000 0.480 342 W N 3.530 124.725 121.300 -0.175 0.000 1.768 342 W HA 0.388 5.050 4.660 0.003 0.000 0.306 342 W C -3.207 173.218 176.519 -0.157 0.000 1.025 342 W CA -1.917 55.314 57.345 -0.191 0.000 0.993 342 W CB 0.094 29.493 29.460 -0.103 0.000 0.966 342 W HN 0.538 nan 8.180 nan 0.000 0.285 343 P HA -0.239 nan 4.420 nan 0.000 0.217 343 P C 1.396 178.592 177.300 -0.174 0.000 1.158 343 P CA 2.497 65.547 63.100 -0.084 0.000 0.887 343 P CB 0.461 32.138 31.700 -0.039 0.000 0.792 344 D N -1.711 118.552 120.400 -0.229 0.000 2.221 344 D HA -0.140 4.501 4.640 0.002 0.000 0.204 344 D C 1.823 177.794 176.300 -0.549 0.000 0.982 344 D CA 1.124 54.936 54.000 -0.313 0.000 0.857 344 D CB -0.164 40.526 40.800 -0.184 0.000 0.934 344 D HN 0.235 nan 8.370 nan 0.000 0.475 345 Q N -0.983 118.253 119.800 -0.940 0.000 2.245 345 Q HA 0.288 4.630 4.340 0.002 0.000 0.250 345 Q C 0.116 175.822 176.000 -0.491 0.000 0.830 345 Q CA 0.054 55.327 55.803 -0.882 0.000 0.950 345 Q CB 2.001 29.741 28.738 -1.664 0.000 1.124 345 Q HN 0.268 nan 8.270 nan 0.000 0.502 346 I N 1.406 121.773 120.570 -0.338 0.000 2.418 346 I HA 0.301 4.472 4.170 0.002 0.000 0.287 346 I C -0.080 175.984 176.117 -0.088 0.000 1.008 346 I CA -0.652 60.567 61.300 -0.136 0.000 1.104 346 I CB 1.986 39.980 38.000 -0.011 0.000 1.264 346 I HN -0.251 nan 8.210 nan 0.000 0.438 347 K N 7.156 127.512 120.400 -0.072 0.000 2.270 347 K HA 0.377 4.698 4.320 0.002 0.000 0.276 347 K C -2.380 174.200 176.600 -0.034 0.000 1.023 347 K CA -1.366 54.892 56.287 -0.049 0.000 0.955 347 K CB 0.860 33.333 32.500 -0.045 0.000 0.975 347 K HN 0.191 nan 8.250 nan 0.000 0.471 348 P HA 0.039 nan 4.420 nan 0.000 0.268 348 P C -1.183 176.096 177.300 -0.036 0.000 1.204 348 P CA 0.276 63.362 63.100 -0.022 0.000 0.768 348 P CB 0.584 32.281 31.700 -0.004 0.000 0.842 349 R N 1.957 122.422 120.500 -0.059 0.000 2.513 349 R HA 0.452 4.793 4.340 0.002 0.000 0.301 349 R C 1.285 177.539 176.300 -0.077 0.000 0.968 349 R CA -0.740 55.320 56.100 -0.067 0.000 0.872 349 R CB 1.467 31.714 30.300 -0.088 0.000 1.177 349 R HN 0.272 nan 8.270 nan 0.000 0.444 350 K N 1.693 122.061 120.400 -0.053 0.000 1.990 350 K HA -0.116 4.206 4.320 0.002 0.000 0.225 350 K C 0.633 177.194 176.600 -0.064 0.000 1.053 350 K CA 1.940 58.199 56.287 -0.046 0.000 0.982 350 K CB -0.386 32.096 32.500 -0.029 0.000 0.734 350 K HN 0.592 nan 8.250 nan 0.000 0.448 351 S N 0.065 115.727 115.700 -0.064 0.000 2.548 351 S HA 0.420 4.892 4.470 0.002 0.000 0.276 351 S C -1.762 172.795 174.600 -0.072 0.000 1.129 351 S CA -0.799 57.359 58.200 -0.070 0.000 0.931 351 S CB 1.827 65.013 63.200 -0.024 0.000 1.068 351 S HN 0.551 nan 8.310 nan 0.000 0.480 352 D N 2.629 122.963 120.400 -0.109 0.000 2.391 352 D HA 0.371 5.012 4.640 0.002 0.000 0.245 352 D C -1.897 174.474 176.300 0.120 0.000 1.069 352 D CA -2.031 51.953 54.000 -0.027 0.000 0.831 352 D CB 2.123 42.827 40.800 -0.159 0.000 1.204 352 D HN 0.166 nan 8.370 nan 0.000 0.503 353 P HA 0.030 nan 4.420 nan 0.000 0.249 353 P C 1.023 178.404 177.300 0.135 0.000 1.229 353 P CA -0.287 62.880 63.100 0.113 0.000 0.788 353 P CB 0.516 32.254 31.700 0.063 0.000 1.072 357 A N 4.633 127.488 122.820 0.059 0.000 2.337 357 A HA 0.551 4.872 4.320 0.002 0.000 0.331 357 A C 0.005 177.724 177.584 0.225 0.000 1.137 357 A CA -0.486 51.658 52.037 0.178 0.000 0.807 357 A CB 0.795 19.950 19.000 0.259 0.000 1.250 357 A HN 0.840 nan 8.150 nan 0.000 0.468 358 F N 1.962 121.982 119.950 0.117 0.000 2.115 358 F HA -0.232 4.297 4.527 0.002 0.000 0.300 358 F C 2.217 178.100 175.800 0.138 0.000 1.092 358 F CA 2.634 60.710 58.000 0.127 0.000 1.245 358 F CB -0.223 38.867 39.000 0.150 0.000 0.995 358 F HN 0.533 nan 8.300 nan 0.000 0.481 359 A N -0.830 122.105 122.820 0.193 0.000 2.168 359 A HA -0.076 4.246 4.320 0.002 0.000 0.215 359 A C 1.652 179.247 177.584 0.017 0.000 1.152 359 A CA 1.338 53.399 52.037 0.040 0.000 0.716 359 A CB -0.697 18.350 19.000 0.079 0.000 0.794 359 A HN 0.424 nan 8.150 nan 0.000 0.465 360 D N -0.087 120.363 120.400 0.083 0.000 2.355 360 D HA 0.023 4.664 4.640 0.002 0.000 0.218 360 D C 1.659 177.973 176.300 0.024 0.000 1.004 360 D CA 0.306 54.362 54.000 0.094 0.000 0.880 360 D CB -0.055 40.840 40.800 0.159 0.000 0.911 360 D HN 0.458 nan 8.370 nan 0.000 0.528 361 L N 0.070 121.270 121.223 -0.038 0.000 2.191 361 L HA -0.198 4.143 4.340 0.002 0.000 0.212 361 L C 2.315 179.097 176.870 -0.146 0.000 1.103 361 L CA 0.763 55.547 54.840 -0.094 0.000 0.769 361 L CB -0.398 41.606 42.059 -0.093 0.000 0.908 361 L HN 0.042 nan 8.230 nan 0.000 0.438 362 Y N 1.968 122.109 120.300 -0.264 0.000 2.036 362 Y HA -0.161 4.390 4.550 0.002 0.000 0.273 362 Y C -0.300 175.523 175.900 -0.129 0.000 1.135 362 Y CA 1.328 59.283 58.100 -0.242 0.000 1.106 362 Y CB -1.700 36.725 38.460 -0.058 0.000 0.976 362 Y HN 0.084 nan 8.280 nan 0.000 0.483 363 P HA -0.107 nan 4.420 nan 0.000 0.217 363 P C 1.485 178.840 177.300 0.092 0.000 1.151 363 P CA 2.266 65.457 63.100 0.152 0.000 0.828 363 P CB -0.128 31.597 31.700 0.041 0.000 0.788 364 T N 1.143 115.730 114.554 0.054 0.000 2.652 364 T HA -0.099 4.252 4.350 0.002 0.000 0.267 364 T C 2.045 176.747 174.700 0.004 0.000 1.039 364 T CA 1.272 63.391 62.100 0.031 0.000 1.153 364 T CB -0.874 67.998 68.868 0.007 0.000 0.863 364 T HN 0.052 nan 8.240 nan 0.000 0.428 365 L N 0.064 121.252 121.223 -0.059 0.000 2.056 365 L HA -0.052 4.289 4.340 0.002 0.000 0.207 365 L C 2.467 179.295 176.870 -0.070 0.000 1.078 365 L CA 0.652 55.425 54.840 -0.112 0.000 0.749 365 L CB -0.542 41.371 42.059 -0.244 0.000 0.901 365 L HN 0.183 nan 8.230 nan 0.000 0.433 366 L N -0.499 120.709 121.223 -0.025 0.000 2.042 366 L HA -0.130 4.211 4.340 0.002 0.000 0.210 366 L C 1.761 178.691 176.870 0.101 0.000 1.076 366 L CA 1.237 56.124 54.840 0.080 0.000 0.749 366 L CB -0.682 41.461 42.059 0.140 0.000 0.893 366 L HN 0.121 nan 8.230 nan 0.000 0.432 371 F N 1.282 121.249 119.950 0.029 0.000 2.881 371 F HA 0.412 4.941 4.527 0.002 0.000 0.343 371 F C 1.737 177.556 175.800 0.032 0.000 1.233 371 F CA -0.198 57.815 58.000 0.021 0.000 1.262 371 F CB 0.951 39.943 39.000 -0.013 0.000 0.980 371 F HN 0.120 nan 8.300 nan 0.000 0.506 372 S N 1.338 117.119 115.700 0.136 0.000 2.383 372 S HA -0.230 4.241 4.470 0.002 0.000 0.229 372 S C 2.356 177.022 174.600 0.110 0.000 1.030 372 S CA 2.062 60.328 58.200 0.110 0.000 1.002 372 S CB -0.118 63.123 63.200 0.070 0.000 0.829 372 S HN 0.617 nan 8.310 nan 0.000 0.467 373 K N 0.015 120.481 120.400 0.111 0.000 2.362 373 K HA 0.001 4.322 4.320 0.002 0.000 0.200 373 K C 1.019 177.678 176.600 0.098 0.000 1.046 373 K CA 1.153 57.496 56.287 0.092 0.000 0.952 373 K CB -0.105 32.447 32.500 0.086 0.000 0.753 373 K HN 0.274 nan 8.250 nan 0.000 0.466 374 E N 1.080 121.360 120.200 0.133 0.000 2.479 374 E HA 0.134 4.486 4.350 0.002 0.000 0.193 374 E C 0.437 177.105 176.600 0.114 0.000 1.049 374 E CA 0.029 56.492 56.400 0.104 0.000 0.870 374 E CB 0.047 29.798 29.700 0.084 0.000 0.944 374 E HN 0.406 nan 8.360 nan 0.000 0.492 375 I N 3.639 124.287 120.570 0.130 0.000 2.517 375 I HA 0.032 4.204 4.170 0.002 0.000 0.285 375 I C -1.953 174.199 176.117 0.058 0.000 1.106 375 I CA -1.580 59.804 61.300 0.140 0.000 1.402 375 I CB 0.107 38.166 38.000 0.098 0.000 1.399 375 I HN -0.261 nan 8.210 nan 0.000 0.535 376 P HA -0.029 nan 4.420 nan 0.000 0.269 376 P C 0.450 177.718 177.300 -0.053 0.000 1.215 376 P CA -0.161 62.936 63.100 -0.006 0.000 0.780 376 P CB 0.651 32.347 31.700 -0.005 0.000 0.898 377 E N 0.485 120.659 120.200 -0.043 0.000 2.338 377 E HA -0.134 4.218 4.350 0.002 0.000 0.197 377 E C 1.596 178.148 176.600 -0.081 0.000 1.007 377 E CA 1.418 57.786 56.400 -0.053 0.000 0.849 377 E CB -0.738 28.940 29.700 -0.037 0.000 0.774 377 E HN 0.361 nan 8.360 nan 0.000 0.506 378 T N -1.020 113.479 114.554 -0.091 0.000 3.055 378 T HA 0.062 4.413 4.350 0.002 0.000 0.265 378 T C 0.239 174.836 174.700 -0.172 0.000 1.111 378 T CA 0.230 62.264 62.100 -0.111 0.000 1.118 378 T CB -0.092 68.722 68.868 -0.091 0.000 0.909 378 T HN -0.066 nan 8.240 nan 0.000 0.501 379 V N 2.660 122.436 119.914 -0.230 0.000 2.529 379 V HA 0.114 4.236 4.120 0.002 0.000 0.292 379 V C 0.981 176.924 176.094 -0.251 0.000 1.028 379 V CA 0.459 62.556 62.300 -0.339 0.000 1.074 379 V CB 1.187 32.723 31.823 -0.479 0.000 0.958 379 V HN 0.516 nan 8.190 nan 0.000 0.481 380 Q N 1.696 121.332 119.800 -0.274 0.000 2.378 380 Q HA 0.082 4.423 4.340 0.002 0.000 0.229 380 Q C 1.031 176.927 176.000 -0.174 0.000 0.882 380 Q CA 0.202 55.891 55.803 -0.189 0.000 0.936 380 Q CB 0.519 29.202 28.738 -0.091 0.000 1.092 380 Q HN 0.949 nan 8.270 nan 0.000 0.535 381 T N -1.292 113.081 114.554 -0.301 0.000 2.766 381 T HA 0.212 4.563 4.350 0.002 0.000 0.295 381 T C 0.038 174.683 174.700 -0.091 0.000 1.024 381 T CA -0.542 61.457 62.100 -0.168 0.000 1.018 381 T CB 0.351 69.120 68.868 -0.166 0.000 1.002 381 T HN -0.065 nan 8.240 nan 0.000 0.532 382 F N 1.075 121.117 119.950 0.153 0.000 2.495 382 F HA 0.246 4.774 4.527 0.002 0.000 0.365 382 F C 1.158 176.990 175.800 0.054 0.000 1.090 382 F CA -0.536 57.534 58.000 0.116 0.000 1.235 382 F CB 0.364 39.441 39.000 0.127 0.000 1.119 382 F HN 0.572 nan 8.300 nan 0.000 0.562 383 D N 5.063 125.595 120.400 0.219 0.000 2.411 383 D HA 0.181 4.822 4.640 0.002 0.000 0.225 383 D C -0.011 176.373 176.300 0.141 0.000 1.156 383 D CA -0.029 54.052 54.000 0.136 0.000 0.874 383 D CB 0.434 41.291 40.800 0.096 0.000 1.034 383 D HN 0.542 nan 8.370 nan 0.000 0.502 384 L N 3.003 124.290 121.223 0.107 0.000 2.928 384 L HA 0.057 4.398 4.340 0.002 0.000 0.246 384 L C 2.146 179.051 176.870 0.059 0.000 1.239 384 L CA -0.219 54.662 54.840 0.068 0.000 1.035 384 L CB -0.026 42.038 42.059 0.009 0.000 1.360 384 L HN 0.285 nan 8.230 nan 0.000 0.529 385 S N -0.586 115.157 115.700 0.072 0.000 2.374 385 S HA -0.275 4.196 4.470 0.002 0.000 0.227 385 S C 1.743 176.398 174.600 0.093 0.000 1.037 385 S CA 1.784 60.034 58.200 0.083 0.000 1.024 385 S CB -0.430 62.819 63.200 0.082 0.000 0.861 385 S HN 0.638 nan 8.310 nan 0.000 0.456 386 N N 1.476 120.224 118.700 0.080 0.000 2.084 386 N HA -0.171 4.571 4.740 0.002 0.000 0.190 386 N C 1.582 177.140 175.510 0.080 0.000 1.030 386 N CA 1.657 54.752 53.050 0.073 0.000 0.849 386 N CB -0.181 38.343 38.487 0.062 0.000 1.012 386 N HN 0.421 nan 8.380 nan 0.000 0.423 387 E N 0.399 120.648 120.200 0.081 0.000 2.058 387 E HA -0.102 4.249 4.350 0.002 0.000 0.194 387 E C 2.117 178.807 176.600 0.149 0.000 0.997 387 E CA 0.771 57.228 56.400 0.094 0.000 0.801 387 E CB -0.328 29.414 29.700 0.070 0.000 0.746 387 E HN 0.153 nan 8.360 nan 0.000 0.450 388 V N 0.654 120.666 119.914 0.163 0.000 2.295 388 V HA -0.235 3.886 4.120 0.002 0.000 0.246 388 V C 2.234 178.461 176.094 0.222 0.000 1.049 388 V CA 1.523 63.992 62.300 0.281 0.000 1.024 388 V CB -0.473 31.486 31.823 0.226 0.000 0.648 388 V HN 0.228 nan 8.190 nan 0.000 0.447 389 L N 0.391 121.707 121.223 0.156 0.000 2.027 389 L HA -0.145 4.196 4.340 0.002 0.000 0.206 389 L C 2.697 179.603 176.870 0.059 0.000 1.074 389 L CA 2.189 57.094 54.840 0.108 0.000 0.745 389 L CB -0.901 41.212 42.059 0.089 0.000 0.898 389 L HN 0.587 nan 8.230 nan 0.000 0.433 390 T N -4.443 110.147 114.554 0.060 0.000 3.044 390 T HA 0.202 4.553 4.350 0.002 0.000 0.255 390 T C 1.512 176.237 174.700 0.042 0.000 1.073 390 T CA 0.604 62.726 62.100 0.037 0.000 1.125 390 T CB 0.579 69.466 68.868 0.033 0.000 0.908 390 T HN 0.457 nan 8.240 nan 0.000 0.480 391 G N 0.978 109.821 108.800 0.073 0.000 2.175 391 G HA2 -0.022 3.939 3.960 0.002 0.000 0.244 391 G HA3 -0.022 3.939 3.960 0.002 0.000 0.244 391 G C 0.268 175.208 174.900 0.066 0.000 0.982 391 G CA 0.345 45.488 45.100 0.072 0.000 0.641 391 G HN 1.064 nan 8.290 nan 0.000 0.527 392 K N -0.165 120.271 120.400 0.060 0.000 2.436 392 K HA 0.651 4.973 4.320 0.002 0.000 0.282 392 K C 0.533 177.168 176.600 0.057 0.000 1.044 392 K CA 1.191 57.507 56.287 0.049 0.000 1.028 392 K CB -1.012 31.514 32.500 0.043 0.000 0.919 392 K HN 1.900 nan 8.250 nan 0.000 0.474 393 N N 1.500 120.229 118.700 0.048 0.000 2.399 393 N HA 0.388 5.129 4.740 0.002 0.000 0.250 393 N C 0.294 175.824 175.510 0.033 0.000 1.272 393 N CA 0.492 53.569 53.050 0.045 0.000 0.928 393 N CB 0.384 38.893 38.487 0.038 0.000 1.158 393 N HN 0.721 nan 8.380 nan 0.000 0.463 394 K N -0.122 120.290 120.400 0.020 0.000 2.920 394 K HA 0.397 4.719 4.320 0.002 0.000 0.175 394 K C 1.223 177.819 176.600 -0.007 0.000 1.099 394 K CA -0.016 56.273 56.287 0.005 0.000 0.939 394 K CB -0.064 32.427 32.500 -0.015 0.000 1.148 394 K HN 0.608 nan 8.250 nan 0.000 0.613 395 K N 1.463 121.867 120.400 0.007 0.000 2.286 395 K HA -0.174 4.147 4.320 0.002 0.000 0.203 395 K C 0.992 177.595 176.600 0.005 0.000 1.045 395 K CA 2.106 58.398 56.287 0.008 0.000 0.935 395 K CB -0.674 31.836 32.500 0.016 0.000 0.737 395 K HN 0.791 nan 8.250 nan 0.000 0.460 396 D N -0.678 119.725 120.400 0.005 0.000 2.340 396 D HA 0.006 4.647 4.640 0.002 0.000 0.220 396 D C 0.489 176.779 176.300 -0.017 0.000 1.039 396 D CA -0.338 53.670 54.000 0.013 0.000 0.866 396 D CB -0.338 40.482 40.800 0.033 0.000 0.913 396 D HN 0.295 nan 8.370 nan 0.000 0.523 397 L N 1.663 122.843 121.223 -0.072 0.000 2.462 397 L HA 0.153 4.494 4.340 0.002 0.000 0.272 397 L C -0.805 175.967 176.870 -0.164 0.000 1.166 397 L CA 0.017 54.743 54.840 -0.190 0.000 0.880 397 L CB 1.031 42.935 42.059 -0.259 0.000 1.142 397 L HN -0.168 nan 8.230 nan 0.000 0.473 398 V N 5.270 125.066 119.914 -0.196 0.000 2.638 398 V HA 0.490 4.611 4.120 0.002 0.000 0.306 398 V C -0.390 175.554 176.094 -0.250 0.000 1.052 398 V CA -0.823 61.383 62.300 -0.157 0.000 0.885 398 V CB 1.809 33.583 31.823 -0.081 0.000 0.999 398 V HN 0.698 nan 8.190 nan 0.000 0.424 399 Q N 5.268 124.939 119.800 -0.215 0.000 2.266 399 Q HA 0.533 4.874 4.340 0.002 0.000 0.261 399 Q C -2.544 173.276 176.000 -0.299 0.000 0.985 399 Q CA -1.901 53.788 55.803 -0.191 0.000 0.873 399 Q CB 2.822 31.538 28.738 -0.037 0.000 1.306 399 Q HN 0.442 nan 8.270 nan 0.000 0.447 400 P HA 0.212 nan 4.420 nan 0.000 0.278 400 P C -1.323 175.857 177.300 -0.199 0.000 1.266 400 P CA -0.321 62.468 63.100 -0.519 0.000 0.807 400 P CB 0.875 32.142 31.700 -0.722 0.000 1.094 401 Y N 0.360 120.377 120.300 -0.471 0.000 2.477 401 Y HA 0.582 5.134 4.550 0.002 0.000 0.347 401 Y C -1.626 173.962 175.900 -0.521 0.000 0.981 401 Y CA -0.920 57.012 58.100 -0.280 0.000 1.033 401 Y CB 1.502 39.854 38.460 -0.180 0.000 1.245 401 Y HN 0.277 nan 8.280 nan 0.000 0.455 402 Y N 5.605 125.181 120.300 -1.206 0.000 2.524 402 Y HA 0.609 5.160 4.550 0.002 0.000 0.347 402 Y C -1.595 173.454 175.900 -1.419 0.000 1.005 402 Y CA -1.217 56.210 58.100 -1.122 0.000 1.025 402 Y CB 2.293 40.267 38.460 -0.811 0.000 1.275 402 Y HN 0.564 nan 8.280 nan 0.000 0.460 403 F N 2.395 121.860 119.950 -0.809 0.000 2.689 403 F HA 0.688 5.216 4.527 0.002 0.000 0.332 403 F C -2.172 173.530 175.800 -0.163 0.000 1.209 403 F CA -1.012 56.712 58.000 -0.460 0.000 1.028 403 F CB 0.888 39.959 39.000 0.119 0.000 1.291 403 F HN 0.200 nan 8.300 nan 0.000 0.500 404 V N 6.063 125.445 119.914 -0.886 0.000 2.448 404 V HA 0.368 4.489 4.120 0.002 0.000 0.295 404 V C -0.241 175.476 176.094 -0.629 0.000 1.025 404 V CA -1.092 60.880 62.300 -0.546 0.000 0.859 404 V CB 1.765 33.420 31.823 -0.279 0.000 0.988 404 V HN 0.683 nan 8.190 nan 0.000 0.431 405 K N 3.843 124.000 120.400 -0.405 0.000 2.338 405 K HA 0.150 4.471 4.320 0.002 0.000 0.290 405 K C 1.140 177.674 176.600 -0.111 0.000 1.069 405 K CA -0.313 55.849 56.287 -0.210 0.000 0.941 405 K CB 0.316 32.767 32.500 -0.082 0.000 1.023 405 K HN 0.651 nan 8.250 nan 0.000 0.477 406 F N 3.134 123.021 119.950 -0.106 0.000 2.154 406 F HA -0.201 4.327 4.527 0.002 0.000 0.301 406 F C 1.215 176.862 175.800 -0.254 0.000 1.087 406 F CA 1.211 59.156 58.000 -0.092 0.000 1.274 406 F CB -0.286 38.641 39.000 -0.122 0.000 1.009 406 F HN 0.567 nan 8.300 nan 0.000 0.485 407 D N -1.217 118.431 120.400 -1.252 0.000 2.340 407 D HA 0.099 4.741 4.640 0.002 0.000 0.217 407 D C -0.306 175.679 176.300 -0.525 0.000 1.081 407 D CA 0.018 53.318 54.000 -1.166 0.000 0.842 407 D CB -0.561 39.363 40.800 -1.460 0.000 0.934 407 D HN 0.405 nan 8.370 nan 0.000 0.511 408 N N 0.155 118.668 118.700 -0.311 0.000 3.151 408 N HA 0.008 4.750 4.740 0.002 0.000 0.219 408 N C -0.371 175.158 175.510 0.032 0.000 1.434 408 N CA -0.356 52.608 53.050 -0.144 0.000 0.767 408 N CB -0.320 38.081 38.487 -0.144 0.000 1.564 408 N HN 0.019 nan 8.380 nan 0.000 0.612 409 H N 0.978 120.020 119.070 -0.046 0.000 2.543 409 H HA -0.010 4.548 4.556 0.002 0.000 0.286 409 H C 1.399 176.805 175.328 0.130 0.000 1.037 409 H CA 0.986 57.056 56.048 0.038 0.000 1.250 409 H CB 0.632 30.433 29.762 0.065 0.000 1.373 409 H HN 0.565 nan 8.280 nan 0.000 0.580 410 A N 0.795 123.715 122.820 0.168 0.000 2.235 410 A HA 0.024 4.345 4.320 0.002 0.000 0.208 410 A C 0.722 178.238 177.584 -0.114 0.000 1.172 410 A CA 0.462 52.520 52.037 0.035 0.000 0.786 410 A CB 0.094 19.010 19.000 -0.140 0.000 0.804 410 A HN 0.101 nan 8.150 nan 0.000 0.479 411 T N -0.468 114.088 114.554 0.004 0.000 2.841 411 T HA 0.647 4.999 4.350 0.002 0.000 0.283 411 T C 0.105 174.842 174.700 0.062 0.000 1.000 411 T CA 0.272 62.349 62.100 -0.039 0.000 0.977 411 T CB 1.705 70.564 68.868 -0.015 0.000 0.979 411 T HN 1.082 nan 8.240 nan 0.000 0.446 412 G N 1.528 110.306 108.800 -0.036 0.000 2.350 412 G HA2 0.302 4.264 3.960 0.002 0.000 0.282 412 G HA3 0.302 4.264 3.960 0.002 0.000 0.282 412 G C -2.444 172.464 174.900 0.014 0.000 1.314 412 G CA -0.873 44.322 45.100 0.159 0.000 0.915 412 G HN 0.519 nan 8.290 nan 0.000 0.499 413 Y N 0.238 120.677 120.300 0.231 0.000 2.468 413 Y HA 0.878 5.430 4.550 0.002 0.000 0.342 413 Y C 0.603 176.289 175.900 -0.356 0.000 1.021 413 Y CA -0.789 57.367 58.100 0.093 0.000 1.079 413 Y CB 2.192 40.892 38.460 0.401 0.000 1.226 413 Y HN 0.412 nan 8.280 nan 0.000 0.460 414 R N 1.041 121.386 120.500 -0.257 0.000 2.604 414 R HA 0.773 5.114 4.340 0.002 0.000 0.281 414 R C -0.586 175.586 176.300 -0.213 0.000 1.020 414 R CA -1.041 54.755 56.100 -0.508 0.000 0.899 414 R CB 1.869 31.644 30.300 -0.874 0.000 1.205 414 R HN 0.929 nan 8.270 nan 0.000 0.450 415 G N 1.102 109.769 108.800 -0.221 0.000 2.663 415 G HA2 0.701 4.662 3.960 0.002 0.000 0.299 415 G HA3 0.701 4.662 3.960 0.002 0.000 0.299 415 G C -1.694 173.090 174.900 -0.194 0.000 1.372 415 G CA -0.585 44.429 45.100 -0.143 0.000 0.781 415 G HN 0.264 nan 8.290 nan 0.000 0.491 416 L N -0.301 120.822 121.223 -0.165 0.000 2.409 416 L HA 0.684 5.025 4.340 0.002 0.000 0.262 416 L C -0.355 176.395 176.870 -0.201 0.000 0.992 416 L CA -0.880 53.828 54.840 -0.220 0.000 0.817 416 L CB 2.879 44.821 42.059 -0.194 0.000 1.350 416 L HN 0.561 nan 8.230 nan 0.000 0.411 417 R N 1.244 121.649 120.500 -0.160 0.000 2.435 417 R HA 0.523 4.865 4.340 0.002 0.000 0.308 417 R C -0.559 175.699 176.300 -0.070 0.000 0.975 417 R CA -0.255 55.784 56.100 -0.101 0.000 0.867 417 R CB 1.653 31.923 30.300 -0.050 0.000 1.171 417 R HN 0.811 nan 8.270 nan 0.000 0.470 418 T N -0.725 113.814 114.554 -0.025 0.000 2.910 418 T HA 0.132 4.484 4.350 0.002 0.000 0.279 418 T C 0.930 175.645 174.700 0.024 0.000 0.989 418 T CA -0.404 61.720 62.100 0.039 0.000 0.968 418 T CB 1.151 70.128 68.868 0.183 0.000 1.135 418 T HN 0.597 nan 8.240 nan 0.000 0.562 419 D N -1.048 119.366 120.400 0.024 0.000 2.384 419 D HA -0.081 4.560 4.640 0.002 0.000 0.222 419 D C 1.586 177.865 176.300 -0.035 0.000 0.976 419 D CA 0.771 54.770 54.000 -0.002 0.000 0.915 419 D CB -0.008 40.794 40.800 0.003 0.000 0.896 419 D HN 0.660 nan 8.370 nan 0.000 0.523 420 R N -1.761 118.706 120.500 -0.055 0.000 2.444 420 R HA 0.143 4.484 4.340 0.002 0.000 0.201 420 R C -0.406 175.706 176.300 -0.312 0.000 0.861 420 R CA -0.130 55.833 56.100 -0.229 0.000 1.034 420 R CB 0.502 30.571 30.300 -0.384 0.000 1.347 420 R HN 0.100 nan 8.270 nan 0.000 0.659 421 Y N 0.087 120.413 120.300 0.042 0.000 2.487 421 Y HA 0.445 4.996 4.550 0.002 0.000 0.337 421 Y C -0.451 175.375 175.900 -0.123 0.000 1.076 421 Y CA -0.607 57.487 58.100 -0.009 0.000 1.115 421 Y CB 2.398 40.864 38.460 0.010 0.000 1.235 421 Y HN -0.220 nan 8.280 nan 0.000 0.468 422 T N 2.534 117.131 114.554 0.072 0.000 2.815 422 T HA 0.287 4.638 4.350 0.002 0.000 0.289 422 T C -1.819 172.770 174.700 -0.184 0.000 1.000 422 T CA -0.583 61.477 62.100 -0.067 0.000 0.958 422 T CB 0.033 68.906 68.868 0.009 0.000 0.944 422 T HN 0.445 nan 8.240 nan 0.000 0.442 423 Y N 2.617 122.626 120.300 -0.485 0.000 2.393 423 Y HA 0.731 5.283 4.550 0.003 0.000 0.341 423 Y C -0.819 174.821 175.900 -0.434 0.000 0.988 423 Y CA -0.902 56.878 58.100 -0.534 0.000 1.078 423 Y CB 1.214 39.217 38.460 -0.763 0.000 1.203 423 Y HN 0.783 nan 8.280 nan 0.000 0.453 424 A N 4.638 126.814 122.820 -1.074 0.000 2.574 424 A HA 0.734 5.055 4.320 0.002 0.000 0.297 424 A C -1.771 175.412 177.584 -0.669 0.000 1.062 424 A CA -0.260 51.328 52.037 -0.748 0.000 0.686 424 A CB 1.026 19.620 19.000 -0.676 0.000 1.285 424 A HN 1.296 nan 8.150 nan 0.000 0.403 425 V N -0.252 119.508 119.914 -0.257 0.000 2.823 425 V HA 0.771 4.892 4.120 0.002 0.000 0.312 425 V C -0.447 175.792 176.094 0.242 0.000 1.072 425 V CA -0.618 61.662 62.300 -0.033 0.000 0.937 425 V CB 1.753 33.602 31.823 0.044 0.000 1.013 425 V HN 1.102 nan 8.190 nan 0.000 0.430 426 H N 2.598 121.725 119.070 0.096 0.000 2.569 426 H HA 0.866 5.423 4.556 0.002 0.000 0.357 426 H C -0.770 174.586 175.328 0.047 0.000 1.153 426 H CA 0.057 56.068 56.048 -0.061 0.000 1.193 426 H CB 2.161 31.691 29.762 -0.388 0.000 1.602 426 H HN 1.205 nan 8.280 nan 0.000 0.523 427 A N 2.994 125.503 122.820 -0.518 0.000 2.435 427 A HA 0.541 4.862 4.320 0.002 0.000 0.304 427 A C -0.960 176.344 177.584 -0.467 0.000 1.064 427 A CA -0.655 51.166 52.037 -0.360 0.000 0.727 427 A CB 1.649 20.378 19.000 -0.452 0.000 1.284 427 A HN 0.657 nan 8.150 nan 0.000 0.415 428 T N 1.851 116.253 114.554 -0.254 0.000 2.847 428 T HA 0.486 4.837 4.350 0.002 0.000 0.291 428 T C -0.934 173.630 174.700 -0.227 0.000 0.998 428 T CA -0.065 61.946 62.100 -0.147 0.000 0.967 428 T CB 0.743 69.612 68.868 0.002 0.000 0.954 428 T HN 0.710 nan 8.240 nan 0.000 0.441 429 D N 2.558 122.813 120.400 -0.241 0.000 2.708 429 D HA -0.200 4.442 4.640 0.002 0.000 0.236 429 D C 1.243 177.273 176.300 -0.449 0.000 1.146 429 D CA 1.853 55.692 54.000 -0.268 0.000 0.662 429 D CB -1.156 39.544 40.800 -0.166 0.000 1.059 429 D HN 1.267 nan 8.370 nan 0.000 0.428 430 G N -0.474 107.823 108.800 -0.838 0.000 2.159 430 G HA2 -0.348 3.613 3.960 0.002 0.000 0.256 430 G HA3 -0.348 3.613 3.960 0.002 0.000 0.256 430 G C 0.139 174.520 174.900 -0.866 0.000 0.977 430 G CA 0.684 44.905 45.100 -1.464 0.000 0.652 430 G HN 0.466 nan 8.290 nan 0.000 0.531 431 K N 0.546 120.636 120.400 -0.517 0.000 2.413 431 K HA 0.566 4.887 4.320 0.002 0.000 0.257 431 K C 0.463 176.950 176.600 -0.189 0.000 0.946 431 K CA -1.149 54.977 56.287 -0.268 0.000 0.823 431 K CB 1.772 34.170 32.500 -0.170 0.000 1.109 431 K HN 0.045 nan 8.250 nan 0.000 0.427 432 I N 3.033 123.541 120.570 -0.103 0.000 2.742 432 I HA -0.132 4.039 4.170 0.002 0.000 0.287 432 I C 0.900 177.024 176.117 0.010 0.000 1.186 432 I CA 0.848 62.137 61.300 -0.018 0.000 1.417 432 I CB 0.138 38.163 38.000 0.041 0.000 1.377 432 I HN 0.816 nan 8.210 nan 0.000 0.556 433 D N 5.017 125.454 120.400 0.062 0.000 2.380 433 D HA 0.092 4.733 4.640 0.002 0.000 0.212 433 D C 0.399 176.747 176.300 0.080 0.000 1.021 433 D CA 0.546 54.604 54.000 0.096 0.000 0.884 433 D CB 0.821 41.763 40.800 0.237 0.000 1.001 433 D HN 0.714 nan 8.370 nan 0.000 0.506 434 N N -0.791 117.967 118.700 0.098 0.000 2.745 434 N HA 0.252 4.993 4.740 0.002 0.000 0.256 434 N C -1.961 173.569 175.510 0.033 0.000 1.268 434 N CA -0.503 52.582 53.050 0.058 0.000 0.887 434 N CB 2.114 40.637 38.487 0.059 0.000 1.575 434 N HN -0.344 nan 8.380 nan 0.000 0.496 435 V N 2.914 122.812 119.914 -0.027 0.000 2.577 435 V HA 0.582 4.703 4.120 0.002 0.000 0.303 435 V C -0.534 175.436 176.094 -0.208 0.000 1.042 435 V CA -0.487 61.744 62.300 -0.114 0.000 0.872 435 V CB 1.476 33.291 31.823 -0.015 0.000 0.998 435 V HN 0.510 nan 8.190 nan 0.000 0.423 436 I N 5.528 125.850 120.570 -0.413 0.000 2.545 436 I HA 0.626 4.798 4.170 0.002 0.000 0.292 436 I C -1.243 174.499 176.117 -0.625 0.000 1.040 436 I CA -0.802 60.153 61.300 -0.575 0.000 1.068 436 I CB 2.138 39.674 38.000 -0.773 0.000 1.251 436 I HN 0.414 nan 8.210 nan 0.000 0.424 437 L N 7.064 127.919 121.223 -0.613 0.000 2.505 437 L HA 0.601 4.943 4.340 0.002 0.000 0.266 437 L C -1.962 174.642 176.870 -0.443 0.000 0.954 437 L CA -0.033 54.593 54.840 -0.356 0.000 0.852 437 L CB 1.552 43.596 42.059 -0.026 0.000 1.282 437 L HN 0.350 nan 8.230 nan 0.000 0.403 438 F N 3.002 122.968 119.950 0.026 0.000 2.520 438 F HA 0.421 4.949 4.527 0.002 0.000 0.322 438 F C -0.052 175.851 175.800 0.172 0.000 1.103 438 F CA -0.690 57.354 58.000 0.073 0.000 0.926 438 F CB 1.973 40.981 39.000 0.014 0.000 1.154 438 F HN 0.425 nan 8.300 nan 0.000 0.453 439 D N 3.294 123.905 120.400 0.351 0.000 2.428 439 D HA 0.190 4.831 4.640 0.002 0.000 0.221 439 D C 0.896 177.213 176.300 0.027 0.000 1.123 439 D CA -0.211 53.871 54.000 0.136 0.000 0.869 439 D CB 0.706 41.606 40.800 0.168 0.000 1.032 439 D HN 0.558 nan 8.370 nan 0.000 0.506 440 R N 1.707 122.177 120.500 -0.050 0.000 2.285 440 R HA -0.035 4.306 4.340 0.002 0.000 0.213 440 R C 1.421 177.663 176.300 -0.096 0.000 1.068 440 R CA 0.746 56.809 56.100 -0.062 0.000 1.004 440 R CB 0.130 30.393 30.300 -0.062 0.000 0.873 440 R HN 0.374 nan 8.270 nan 0.000 0.467 441 T N 0.948 115.428 114.554 -0.123 0.000 2.732 441 T HA -0.026 4.325 4.350 0.002 0.000 0.261 441 T C 1.509 176.172 174.700 -0.062 0.000 1.040 441 T CA 0.950 62.990 62.100 -0.099 0.000 1.145 441 T CB -0.061 68.737 68.868 -0.117 0.000 0.866 441 T HN 0.250 nan 8.240 nan 0.000 0.427 442 N N 0.965 119.643 118.700 -0.037 0.000 2.424 442 N HA 0.002 4.744 4.740 0.002 0.000 0.178 442 N C 0.086 175.601 175.510 0.009 0.000 1.060 442 N CA 0.681 53.729 53.050 -0.003 0.000 0.901 442 N CB 0.255 38.757 38.487 0.025 0.000 0.979 442 N HN 0.336 nan 8.380 nan 0.000 0.451 443 D N 0.264 120.669 120.400 0.008 0.000 2.656 443 D HA 0.175 4.817 4.640 0.002 0.000 0.303 443 D C -1.807 174.464 176.300 -0.049 0.000 1.199 443 D CA -1.796 52.218 54.000 0.023 0.000 0.797 443 D CB 1.003 41.869 40.800 0.110 0.000 1.170 443 D HN -0.044 nan 8.370 nan 0.000 0.509 444 P HA -0.159 nan 4.420 nan 0.000 0.219 444 P C 0.567 177.657 177.300 -0.350 0.000 1.146 444 P CA 1.011 63.939 63.100 -0.287 0.000 0.808 444 P CB 0.150 31.607 31.700 -0.405 0.000 0.779 445 H N -0.178 118.872 119.070 -0.033 0.000 2.524 445 H HA 0.222 4.780 4.556 0.002 0.000 0.280 445 H C 0.555 175.866 175.328 -0.028 0.000 1.018 445 H CA -0.089 55.933 56.048 -0.044 0.000 1.165 445 H CB -0.310 29.396 29.762 -0.094 0.000 1.411 445 H HN 0.311 nan 8.280 nan 0.000 0.569 449 N N 3.987 122.789 118.700 0.170 0.000 2.399 449 N HA 0.145 4.886 4.740 0.002 0.000 0.259 449 N C 0.759 176.226 175.510 -0.070 0.000 1.160 449 N CA -0.314 52.626 53.050 -0.184 0.000 0.946 449 N CB 0.363 38.730 38.487 -0.201 0.000 1.156 449 N HN 0.625 nan 8.380 nan 0.000 0.489 450 I N 0.890 121.423 120.570 -0.063 0.000 3.891 450 I HA 0.336 4.507 4.170 0.002 0.000 0.331 450 I C 1.346 177.459 176.117 -0.007 0.000 1.406 450 I CA -0.442 60.862 61.300 0.007 0.000 1.139 450 I CB 0.112 38.154 38.000 0.071 0.000 1.056 450 I HN 0.305 nan 8.210 nan 0.000 0.399 451 A N 2.315 125.104 122.820 -0.051 0.000 1.892 451 A HA -0.241 4.080 4.320 0.002 0.000 0.218 451 A C 2.553 180.146 177.584 0.014 0.000 1.188 451 A CA 2.490 54.523 52.037 -0.007 0.000 0.631 451 A CB -0.938 18.042 19.000 -0.034 0.000 0.822 451 A HN 0.694 nan 8.150 nan 0.000 0.447 452 S N -0.858 114.845 115.700 0.004 0.000 2.515 452 S HA -0.121 4.351 4.470 0.002 0.000 0.231 452 S C 1.557 176.167 174.600 0.015 0.000 0.987 452 S CA 1.188 59.396 58.200 0.013 0.000 0.936 452 S CB -0.294 62.912 63.200 0.010 0.000 0.766 452 S HN 0.722 nan 8.310 nan 0.000 0.528 453 Q N -0.020 119.790 119.800 0.017 0.000 2.384 453 Q HA 0.249 4.591 4.340 0.002 0.000 0.207 453 Q C 0.113 176.123 176.000 0.017 0.000 0.904 453 Q CA 0.276 56.092 55.803 0.020 0.000 0.933 453 Q CB 0.335 29.091 28.738 0.030 0.000 1.077 453 Q HN 0.447 nan 8.270 nan 0.000 0.522 454 Q N 0.628 120.436 119.800 0.013 0.000 2.831 454 Q HA 0.167 4.508 4.340 0.002 0.000 0.366 454 Q C 0.388 176.381 176.000 -0.011 0.000 0.899 454 Q CA -0.049 55.752 55.803 -0.003 0.000 0.987 454 Q CB 1.071 29.804 28.738 -0.009 0.000 1.382 454 Q HN 0.241 nan 8.270 nan 0.000 0.403 455 L N 0.409 121.629 121.223 -0.004 0.000 2.042 455 L HA -0.203 4.138 4.340 0.002 0.000 0.210 455 L C 2.355 179.219 176.870 -0.010 0.000 1.076 455 L CA 1.886 56.728 54.840 0.004 0.000 0.749 455 L CB -0.560 41.500 42.059 0.001 0.000 0.893 455 L HN 0.321 nan 8.230 nan 0.000 0.432 456 K N -0.237 120.135 120.400 -0.046 0.000 2.026 456 K HA -0.214 4.107 4.320 0.002 0.000 0.208 456 K C 2.192 178.728 176.600 -0.105 0.000 1.048 456 K CA 1.442 57.683 56.287 -0.076 0.000 0.929 456 K CB -0.256 32.191 32.500 -0.089 0.000 0.713 456 K HN 0.115 nan 8.250 nan 0.000 0.439 457 L N 1.253 122.380 121.223 -0.159 0.000 2.046 457 L HA -0.138 4.204 4.340 0.002 0.000 0.208 457 L C 2.033 178.712 176.870 -0.318 0.000 1.077 457 L CA 1.977 56.624 54.840 -0.322 0.000 0.747 457 L CB -0.787 41.078 42.059 -0.322 0.000 0.896 457 L HN 0.209 nan 8.230 nan 0.000 0.432 458 T N -1.381 113.101 114.554 -0.121 0.000 2.788 458 T HA -0.244 4.107 4.350 0.002 0.000 0.268 458 T C 1.855 176.489 174.700 -0.111 0.000 1.044 458 T CA 1.554 63.610 62.100 -0.074 0.000 1.139 458 T CB -0.507 68.414 68.868 0.087 0.000 0.867 458 T HN 0.527 nan 8.240 nan 0.000 0.454 459 H N 1.012 120.002 119.070 -0.134 0.000 2.389 459 H HA -0.057 4.501 4.556 0.002 0.000 0.299 459 H C 1.981 177.214 175.328 -0.159 0.000 1.081 459 H CA 1.726 57.711 56.048 -0.104 0.000 1.345 459 H CB -0.241 29.472 29.762 -0.081 0.000 1.393 459 H HN 0.273 nan 8.280 nan 0.000 0.520 460 T N 0.775 115.231 114.554 -0.164 0.000 2.737 460 T HA -0.110 4.242 4.350 0.002 0.000 0.265 460 T C 1.825 176.310 174.700 -0.358 0.000 1.038 460 T CA 1.319 63.250 62.100 -0.281 0.000 1.144 460 T CB -0.479 68.138 68.868 -0.418 0.000 0.866 460 T HN 0.172 nan 8.240 nan 0.000 0.434 461 F N 1.844 121.542 119.950 -0.420 0.000 2.234 461 F HA 0.040 4.569 4.527 0.002 0.000 0.299 461 F C 2.256 177.795 175.800 -0.435 0.000 1.087 461 F CA 0.044 57.705 58.000 -0.564 0.000 1.340 461 F CB -0.965 37.333 39.000 -1.169 0.000 1.031 461 F HN 0.232 nan 8.300 nan 0.000 0.500 462 N N 0.310 118.882 118.700 -0.213 0.000 2.084 462 N HA -0.224 4.518 4.740 0.002 0.000 0.190 462 N C 2.076 177.556 175.510 -0.050 0.000 1.030 462 N CA 1.312 54.337 53.050 -0.041 0.000 0.849 462 N CB -0.043 38.402 38.487 -0.070 0.000 1.012 462 N HN 0.292 nan 8.380 nan 0.000 0.423 463 R N 0.898 121.300 120.500 -0.164 0.000 2.092 463 R HA -0.114 4.228 4.340 0.002 0.000 0.231 463 R C 2.115 178.407 176.300 -0.014 0.000 1.119 463 R CA 1.186 57.223 56.100 -0.106 0.000 0.970 463 R CB -0.509 29.696 30.300 -0.158 0.000 0.864 463 R HN 0.322 nan 8.270 nan 0.000 0.440 464 Q N 0.897 120.695 119.800 -0.004 0.000 2.084 464 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 464 Q C 2.157 178.238 176.000 0.134 0.000 0.978 464 Q CA 1.326 57.170 55.803 0.069 0.000 0.844 464 Q CB 0.020 28.808 28.738 0.083 0.000 0.898 464 Q HN 0.527 nan 8.270 nan 0.000 0.426 465 L N 0.561 121.864 121.223 0.134 0.000 2.027 465 L HA -0.190 4.152 4.340 0.002 0.000 0.206 465 L C 2.562 179.547 176.870 0.191 0.000 1.074 465 L CA 1.499 56.447 54.840 0.180 0.000 0.745 465 L CB -0.323 41.861 42.059 0.209 0.000 0.898 465 L HN 0.260 nan 8.230 nan 0.000 0.433 466 K N -0.822 119.657 120.400 0.130 0.000 2.063 466 K HA -0.197 4.124 4.320 0.002 0.000 0.208 466 K C 1.832 178.477 176.600 0.075 0.000 1.048 466 K CA 2.099 58.442 56.287 0.094 0.000 0.928 466 K CB -0.042 32.489 32.500 0.052 0.000 0.713 466 K HN 0.285 nan 8.250 nan 0.000 0.442 467 T N 0.654 115.259 114.554 0.085 0.000 2.746 467 T HA -0.192 4.159 4.350 0.002 0.000 0.267 467 T C 1.192 175.942 174.700 0.084 0.000 1.039 467 T CA 1.300 63.442 62.100 0.070 0.000 1.142 467 T CB -0.327 68.590 68.868 0.082 0.000 0.866 467 T HN 0.493 nan 8.240 nan 0.000 0.444 468 W N 1.847 123.137 121.300 -0.016 0.000 2.355 468 W HA -0.074 4.587 4.660 0.002 0.000 0.309 468 W C 1.569 178.054 176.519 -0.058 0.000 1.206 468 W CA 0.855 58.176 57.345 -0.040 0.000 1.284 468 W CB -0.540 28.888 29.460 -0.053 0.000 1.145 468 W HN 0.247 nan 8.180 nan 0.000 0.502 469 L N 0.706 121.908 121.223 -0.035 0.000 2.093 469 L HA -0.198 4.144 4.340 0.002 0.000 0.208 469 L C 2.485 179.255 176.870 -0.167 0.000 1.085 469 L CA 1.518 56.287 54.840 -0.118 0.000 0.755 469 L CB -0.836 41.248 42.059 0.042 0.000 0.904 469 L HN -0.030 nan 8.230 nan 0.000 0.435 470 E N 0.218 120.348 120.200 -0.116 0.000 2.072 470 E HA -0.245 4.107 4.350 0.002 0.000 0.191 470 E C 2.120 178.624 176.600 -0.161 0.000 0.985 470 E CA 0.913 57.248 56.400 -0.108 0.000 0.801 470 E CB -0.016 29.647 29.700 -0.062 0.000 0.750 470 E HN 0.330 nan 8.360 nan 0.000 0.452 471 K N 0.808 121.075 120.400 -0.222 0.000 2.097 471 K HA -0.114 4.207 4.320 0.002 0.000 0.206 471 K C 1.778 178.175 176.600 -0.339 0.000 1.049 471 K CA 1.700 57.828 56.287 -0.266 0.000 0.933 471 K CB 0.022 32.338 32.500 -0.306 0.000 0.717 471 K HN 0.154 nan 8.250 nan 0.000 0.442 472 T N -2.029 112.244 114.554 -0.468 0.000 3.188 472 T HA 0.061 4.413 4.350 0.002 0.000 0.250 472 T C 0.178 174.758 174.700 -0.199 0.000 1.077 472 T CA 0.106 61.975 62.100 -0.386 0.000 0.967 472 T CB -0.588 67.932 68.868 -0.581 0.000 1.006 472 T HN 0.472 nan 8.240 nan 0.000 0.552 473 N N 1.175 119.776 118.700 -0.165 0.000 2.714 473 N HA -0.181 4.560 4.740 0.002 0.000 0.253 473 N C -1.398 174.070 175.510 -0.071 0.000 1.024 473 N CA 0.297 53.287 53.050 -0.099 0.000 0.726 473 N CB -0.715 37.725 38.487 -0.079 0.000 0.908 473 N HN 0.504 nan 8.380 nan 0.000 0.542 474 D N -0.012 120.343 120.400 -0.075 0.000 2.392 474 D HA 0.300 4.942 4.640 0.002 0.000 0.228 474 D C -1.621 174.658 176.300 -0.036 0.000 1.074 474 D CA -2.179 51.806 54.000 -0.026 0.000 0.838 474 D CB 1.518 42.320 40.800 0.004 0.000 1.067 474 D HN 0.095 nan 8.370 nan 0.000 0.511 475 P HA -0.114 nan 4.420 nan 0.000 0.220 475 P C 1.210 178.284 177.300 -0.376 0.000 1.144 475 P CA 0.572 63.604 63.100 -0.113 0.000 0.800 475 P CB 0.003 31.694 31.700 -0.015 0.000 0.772 476 F N 0.619 120.281 119.950 -0.481 0.000 2.307 476 F HA -0.160 4.368 4.527 0.002 0.000 0.301 476 F C 2.104 177.503 175.800 -0.667 0.000 1.076 476 F CA 0.988 58.505 58.000 -0.806 0.000 1.383 476 F CB -0.661 38.207 39.000 -0.220 0.000 1.055 476 F HN -0.111 nan 8.300 nan 0.000 0.526 477 A N -0.348 122.393 122.820 -0.132 0.000 1.940 477 A HA -0.240 4.081 4.320 0.002 0.000 0.219 477 A C 2.108 179.611 177.584 -0.136 0.000 1.176 477 A CA 1.637 53.639 52.037 -0.060 0.000 0.631 477 A CB -0.625 18.345 19.000 -0.050 0.000 0.814 477 A HN 0.441 nan 8.150 nan 0.000 0.446 478 Q N -1.265 118.370 119.800 -0.273 0.000 2.364 478 Q HA -0.137 4.205 4.340 0.002 0.000 0.207 478 Q C 1.329 177.317 176.000 -0.020 0.000 0.970 478 Q CA 0.992 56.708 55.803 -0.146 0.000 0.888 478 Q CB -0.308 28.362 28.738 -0.114 0.000 0.951 478 Q HN 0.902 nan 8.270 nan 0.000 0.469 479 Y N -0.184 120.041 120.300 -0.125 0.000 2.475 479 Y HA 0.123 4.674 4.550 0.002 0.000 0.289 479 Y C 1.200 177.046 175.900 -0.089 0.000 1.121 479 Y CA -0.653 57.333 58.100 -0.190 0.000 1.257 479 Y CB -0.170 38.011 38.460 -0.464 0.000 1.026 479 Y HN -0.035 nan 8.280 nan 0.000 0.555 480 I N 2.971 123.600 120.570 0.100 0.000 2.347 480 I HA 0.061 4.232 4.170 0.002 0.000 0.294 480 I C -0.235 175.918 176.117 0.060 0.000 1.090 480 I CA -0.322 61.038 61.300 0.100 0.000 1.314 480 I CB 0.225 38.297 38.000 0.120 0.000 1.423 480 I HN -0.213 nan 8.210 nan 0.000 0.503 481 K N 7.355 127.788 120.400 0.054 0.000 2.284 481 K HA 0.425 4.747 4.320 0.002 0.000 0.287 481 K C 0.284 176.904 176.600 0.034 0.000 1.081 481 K CA -0.235 56.075 56.287 0.038 0.000 0.910 481 K CB 0.624 33.145 32.500 0.035 0.000 1.088 481 K HN 0.464 nan 8.250 nan 0.000 0.478 482 L N 0.000 121.238 121.223 0.024 0.000 2.949 482 L HA 0.000 4.341 4.340 0.002 0.000 0.249 482 L CA 0.000 54.853 54.840 0.022 0.000 0.813 482 L CB 0.000 42.067 42.059 0.013 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502