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 3gnq_1_E DATA FIRST_RESID 1 DATA SEQUENCE TIRVAINGYG RIGRNTLRAF YENGKKHDLE IVAINDLGDA KTNAHLTQYD DATA SEQUENCE TAHGKFPGEV SVDGDYLVVN GDRIRVLANR NPAELPWGEL GVDVVMECTG DATA SEQUENCE FFTSKEKASA HLKGGAKKVI ISAPGGKDVD ATIVYGVNHD VLKAEHTVIS DATA SEQUENCE NASCTTNCLA PLVKPLNDKI GLETGLMTTI HAYTNDQVLT DVYHEDLRRA DATA SEQUENCE RSATHSQIPT KTGAAAAVGL VLPELNGKLD GYAIRVPTIN VSIVDLSFIA DATA SEQUENCE KRDTTAAEVN AIMKEASEGA LKGILGYNEA PLVSIDFNHN PASSTFDATL DATA SEQUENCE TKVSGRLVKV SSWYDNEWGF SNRMLDTAIA LANAK 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.106 62.100 0.010 0.000 1.349 1 T CB 0.000 68.877 68.868 0.016 0.000 0.612 2 I N 1.304 121.863 120.570 -0.018 0.000 2.769 2 I HA 0.545 4.716 4.170 0.001 0.000 0.298 2 I C -0.329 175.748 176.117 -0.068 0.000 1.128 2 I CA -0.611 60.665 61.300 -0.041 0.000 1.031 2 I CB 2.216 40.185 38.000 -0.051 0.000 1.235 2 I HN 0.393 nan 8.210 nan 0.000 0.423 3 R N 3.876 124.335 120.500 -0.069 0.000 2.265 3 R HA 0.761 5.102 4.340 0.001 0.000 0.328 3 R C -1.310 174.917 176.300 -0.122 0.000 0.969 3 R CA -0.629 55.425 56.100 -0.077 0.000 0.832 3 R CB 1.585 31.864 30.300 -0.034 0.000 1.139 3 R HN 0.336 nan 8.270 nan 0.000 0.457 4 V N 1.977 121.793 119.914 -0.163 0.000 2.628 4 V HA 0.768 4.889 4.120 0.001 0.000 0.306 4 V C -0.193 175.786 176.094 -0.192 0.000 1.045 4 V CA -0.824 61.348 62.300 -0.214 0.000 0.905 4 V CB 1.858 33.520 31.823 -0.268 0.000 0.997 4 V HN 0.891 nan 8.190 nan 0.000 0.436 5 A N 4.445 127.111 122.820 -0.257 0.000 2.423 5 A HA 0.945 5.266 4.320 0.001 0.000 0.304 5 A C -1.021 176.430 177.584 -0.222 0.000 1.104 5 A CA -0.656 51.258 52.037 -0.205 0.000 0.757 5 A CB 1.379 20.198 19.000 -0.302 0.000 1.313 5 A HN 0.738 nan 8.150 nan 0.000 0.423 6 I N 1.666 122.199 120.570 -0.061 0.000 2.411 6 I HA 0.232 4.403 4.170 0.001 0.000 0.284 6 I C -0.292 175.882 176.117 0.095 0.000 1.012 6 I CA -0.316 60.980 61.300 -0.007 0.000 1.119 6 I CB 1.634 39.687 38.000 0.088 0.000 1.261 6 I HN 0.771 nan 8.210 nan 0.000 0.448 7 N N 4.570 123.308 118.700 0.062 0.000 2.434 7 N HA 0.549 5.290 4.740 0.001 0.000 0.272 7 N C 0.032 175.617 175.510 0.124 0.000 1.040 7 N CA 0.211 53.362 53.050 0.168 0.000 0.956 7 N CB 0.954 39.589 38.487 0.246 0.000 1.108 7 N HN 0.864 nan 8.380 nan 0.000 0.481 8 G N 3.006 111.898 108.800 0.154 0.000 3.110 8 G HA2 -0.257 3.704 3.960 0.001 0.000 0.506 8 G HA3 -0.257 3.704 3.960 0.001 0.000 0.506 8 G C -1.021 173.984 174.900 0.175 0.000 1.077 8 G CA -0.540 44.641 45.100 0.134 0.000 0.960 8 G HN 0.723 nan 8.290 nan 0.000 0.434 9 Y N 2.804 123.134 120.300 0.051 0.000 2.783 9 Y HA 0.502 5.052 4.550 0.001 0.000 0.382 9 Y C 1.241 177.174 175.900 0.055 0.000 1.076 9 Y CA 0.156 58.285 58.100 0.048 0.000 1.530 9 Y CB -0.060 38.428 38.460 0.048 0.000 1.546 9 Y HN 0.745 nan 8.280 nan 0.000 0.537 10 G N 0.727 109.520 108.800 -0.012 0.000 2.736 10 G HA2 0.190 4.151 3.960 0.001 0.000 0.229 10 G HA3 0.190 4.151 3.960 0.001 0.000 0.229 10 G C 0.588 175.430 174.900 -0.097 0.000 1.380 10 G CA -0.661 44.418 45.100 -0.035 0.000 1.040 10 G HN 0.372 nan 8.290 nan 0.000 0.568 11 R N -0.979 119.508 120.500 -0.021 0.000 2.148 11 R HA -0.133 4.207 4.340 0.001 0.000 0.230 11 R C 2.438 178.738 176.300 -0.000 0.000 1.120 11 R CA 1.576 57.681 56.100 0.009 0.000 0.902 11 R CB -0.718 29.627 30.300 0.074 0.000 0.839 11 R HN 0.348 nan 8.270 nan 0.000 0.431 12 I N 0.466 121.057 120.570 0.035 0.000 2.264 12 I HA -0.191 3.980 4.170 0.001 0.000 0.248 12 I C 2.505 178.622 176.117 0.001 0.000 1.111 12 I CA 1.679 63.018 61.300 0.065 0.000 1.382 12 I CB -1.738 36.339 38.000 0.129 0.000 1.060 12 I HN 0.399 nan 8.210 nan 0.000 0.418 13 G N 0.930 109.703 108.800 -0.044 0.000 2.480 13 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 13 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 13 G C 1.872 176.642 174.900 -0.217 0.000 1.200 13 G CA 0.395 45.451 45.100 -0.074 0.000 0.782 13 G HN 0.317 nan 8.290 nan 0.000 0.554 14 R N 0.147 120.350 120.500 -0.495 0.000 2.092 14 R HA -0.005 4.335 4.340 0.001 0.000 0.231 14 R C 2.334 178.542 176.300 -0.153 0.000 1.119 14 R CA 1.030 56.773 56.100 -0.594 0.000 0.970 14 R CB -0.279 29.666 30.300 -0.592 0.000 0.864 14 R HN 0.294 nan 8.270 nan 0.000 0.440 15 N N -0.041 118.623 118.700 -0.059 0.000 2.270 15 N HA -0.076 4.664 4.740 0.001 0.000 0.181 15 N C 1.558 177.026 175.510 -0.070 0.000 1.016 15 N CA 1.356 54.437 53.050 0.052 0.000 0.870 15 N CB -0.152 38.396 38.487 0.101 0.000 0.979 15 N HN 0.159 nan 8.380 nan 0.000 0.431 16 T N 2.268 116.768 114.554 -0.090 0.000 2.746 16 T HA -0.068 4.282 4.350 0.001 0.000 0.267 16 T C 2.083 176.755 174.700 -0.046 0.000 1.039 16 T CA 0.503 62.520 62.100 -0.138 0.000 1.142 16 T CB -0.257 68.539 68.868 -0.121 0.000 0.866 16 T HN 0.166 nan 8.240 nan 0.000 0.444 17 L N 0.705 121.960 121.223 0.054 0.000 1.989 17 L HA -0.130 4.211 4.340 0.001 0.000 0.211 17 L C 2.790 179.850 176.870 0.317 0.000 1.071 17 L CA 1.604 56.568 54.840 0.207 0.000 0.749 17 L CB -0.197 42.031 42.059 0.283 0.000 0.890 17 L HN 0.102 nan 8.230 nan 0.000 0.431 18 R N -0.392 120.243 120.500 0.225 0.000 2.105 18 R HA -0.170 4.171 4.340 0.001 0.000 0.239 18 R C 2.287 178.858 176.300 0.453 0.000 1.135 18 R CA 1.286 57.620 56.100 0.390 0.000 0.967 18 R CB -0.546 30.012 30.300 0.429 0.000 0.861 18 R HN 0.567 nan 8.270 nan 0.000 0.442 19 A N 0.823 123.665 122.820 0.035 0.000 1.902 19 A HA -0.202 4.118 4.320 0.001 0.000 0.217 19 A C 1.918 179.482 177.584 -0.033 0.000 1.181 19 A CA 1.139 52.971 52.037 -0.341 0.000 0.623 19 A CB -0.615 17.870 19.000 -0.859 0.000 0.818 19 A HN 0.383 nan 8.150 nan 0.000 0.443 20 F N -0.398 119.482 119.950 -0.115 0.000 2.069 20 F HA -0.215 4.313 4.527 0.001 0.000 0.298 20 F C 2.118 177.881 175.800 -0.062 0.000 1.113 20 F CA 1.834 59.741 58.000 -0.154 0.000 1.214 20 F CB -0.717 38.133 39.000 -0.251 0.000 0.978 20 F HN 0.301 nan 8.300 nan 0.000 0.474 21 Y N 0.789 121.081 120.300 -0.012 0.000 2.224 21 Y HA -0.165 4.385 4.550 0.001 0.000 0.289 21 Y C 2.498 178.403 175.900 0.008 0.000 1.146 21 Y CA 1.883 59.959 58.100 -0.040 0.000 1.182 21 Y CB -0.649 37.997 38.460 0.310 0.000 0.983 21 Y HN 0.186 nan 8.280 nan 0.000 0.524 22 E N -0.479 119.898 120.200 0.295 0.000 2.274 22 E HA -0.173 4.178 4.350 0.001 0.000 0.194 22 E C 0.996 177.676 176.600 0.133 0.000 0.996 22 E CA 0.699 57.247 56.400 0.246 0.000 0.840 22 E CB -0.195 29.770 29.700 0.442 0.000 0.772 22 E HN 0.286 nan 8.360 nan 0.000 0.491 23 N N 0.022 118.754 118.700 0.053 0.000 2.322 23 N HA 0.007 4.748 4.740 0.001 0.000 0.216 23 N C 0.421 175.884 175.510 -0.078 0.000 1.144 23 N CA 0.618 53.670 53.050 0.003 0.000 0.830 23 N CB 0.243 38.739 38.487 0.017 0.000 1.034 23 N HN 0.172 nan 8.380 nan 0.000 0.484 24 G N 1.405 110.147 108.800 -0.097 0.000 2.203 24 G HA2 -0.367 3.594 3.960 0.001 0.000 0.263 24 G HA3 -0.367 3.594 3.960 0.001 0.000 0.263 24 G C 0.052 174.805 174.900 -0.246 0.000 1.012 24 G CA 0.486 45.511 45.100 -0.126 0.000 0.749 24 G HN 0.502 nan 8.290 nan 0.000 0.512 25 K N -1.819 118.275 120.400 -0.511 0.000 3.148 25 K HA -0.243 4.077 4.320 0.001 0.000 0.267 25 K C 1.552 178.015 176.600 -0.228 0.000 0.996 25 K CA 1.289 57.138 56.287 -0.730 0.000 0.737 25 K CB -0.895 31.178 32.500 -0.712 0.000 1.308 25 K HN 0.593 nan 8.250 nan 0.000 0.470 26 K N 0.279 120.591 120.400 -0.147 0.000 2.147 26 K HA -0.093 4.228 4.320 0.001 0.000 0.205 26 K C 0.528 177.063 176.600 -0.107 0.000 1.049 26 K CA 1.113 57.322 56.287 -0.130 0.000 0.936 26 K CB -0.079 32.307 32.500 -0.190 0.000 0.722 26 K HN 0.397 nan 8.250 nan 0.000 0.446 27 H N 0.902 119.971 119.070 -0.003 0.000 2.790 27 H HA 0.010 4.567 4.556 0.001 0.000 0.358 27 H C -0.318 175.060 175.328 0.084 0.000 1.103 27 H CA 0.094 56.171 56.048 0.050 0.000 1.426 27 H CB 0.457 30.278 29.762 0.097 0.000 1.424 27 H HN -0.019 nan 8.280 nan 0.000 0.599 28 D N 3.106 123.590 120.400 0.141 0.000 2.551 28 D HA 0.144 4.784 4.640 0.001 0.000 0.223 28 D C -0.135 176.206 176.300 0.068 0.000 1.144 28 D CA 0.240 54.291 54.000 0.085 0.000 1.025 28 D CB -0.188 40.636 40.800 0.040 0.000 1.085 28 D HN 0.287 nan 8.370 nan 0.000 0.506 29 L N -1.178 120.100 121.223 0.092 0.000 2.622 29 L HA 0.644 4.985 4.340 0.001 0.000 0.258 29 L C -1.552 175.261 176.870 -0.095 0.000 0.996 29 L CA -0.503 54.306 54.840 -0.051 0.000 0.858 29 L CB 1.972 43.933 42.059 -0.164 0.000 1.449 29 L HN 0.069 nan 8.230 nan 0.000 0.411 30 E N 3.534 123.619 120.200 -0.192 0.000 2.263 30 E HA 0.576 4.927 4.350 0.001 0.000 0.268 30 E C -1.306 175.138 176.600 -0.261 0.000 0.884 30 E CA -0.545 55.748 56.400 -0.178 0.000 0.766 30 E CB 2.148 31.831 29.700 -0.027 0.000 1.196 30 E HN 0.642 nan 8.360 nan 0.000 0.416 31 I N 2.746 123.121 120.570 -0.324 0.000 2.416 31 I HA 0.274 4.445 4.170 0.001 0.000 0.288 31 I C 1.312 177.405 176.117 -0.041 0.000 1.051 31 I CA -0.289 60.884 61.300 -0.211 0.000 1.375 31 I CB 1.524 39.413 38.000 -0.185 0.000 1.407 31 I HN 0.618 nan 8.210 nan 0.000 0.516 32 V N 2.674 122.580 119.914 -0.013 0.000 3.604 32 V HA 0.665 4.785 4.120 0.001 0.000 0.277 32 V C 0.459 176.607 176.094 0.091 0.000 1.399 32 V CA 0.249 62.584 62.300 0.057 0.000 1.034 32 V CB 0.268 32.126 31.823 0.058 0.000 0.824 32 V HN 0.756 nan 8.190 nan 0.000 0.439 33 A N 0.053 122.922 122.820 0.081 0.000 2.605 33 A HA 0.829 5.149 4.320 0.001 0.000 0.294 33 A C -1.481 176.157 177.584 0.090 0.000 1.062 33 A CA -0.455 51.648 52.037 0.109 0.000 0.682 33 A CB 1.374 20.524 19.000 0.250 0.000 1.278 33 A HN 0.297 nan 8.150 nan 0.000 0.410 34 I N 2.102 122.688 120.570 0.027 0.000 2.493 34 I HA 0.220 4.391 4.170 0.001 0.000 0.279 34 I C -0.295 175.851 176.117 0.048 0.000 1.045 34 I CA -0.593 60.710 61.300 0.005 0.000 1.106 34 I CB 1.663 39.509 38.000 -0.258 0.000 1.216 34 I HN 0.664 nan 8.210 nan 0.000 0.459 35 N N 4.476 123.298 118.700 0.202 0.000 2.518 35 N HA 0.320 5.061 4.740 0.001 0.000 0.266 35 N C -0.998 174.577 175.510 0.108 0.000 1.196 35 N CA 0.844 53.967 53.050 0.123 0.000 0.947 35 N CB 0.636 39.257 38.487 0.223 0.000 1.098 35 N HN 0.564 nan 8.380 nan 0.000 0.450 36 D N 1.266 121.701 120.400 0.059 0.000 2.898 36 D HA 0.173 4.814 4.640 0.001 0.000 0.254 36 D C -1.942 174.394 176.300 0.061 0.000 1.107 36 D CA -0.576 53.476 54.000 0.086 0.000 0.729 36 D CB 0.352 41.222 40.800 0.117 0.000 1.734 36 D HN 0.146 nan 8.370 nan 0.000 0.452 37 L N 2.082 123.357 121.223 0.087 0.000 2.307 37 L HA 0.915 5.256 4.340 0.001 0.000 0.284 37 L C 0.958 177.880 176.870 0.087 0.000 1.023 37 L CA 0.241 55.126 54.840 0.075 0.000 0.810 37 L CB 0.362 42.471 42.059 0.085 0.000 1.231 37 L HN 0.772 nan 8.230 nan 0.000 0.423 38 G N 2.954 111.795 108.800 0.068 0.000 2.764 38 G HA2 -0.034 3.927 3.960 0.001 0.000 0.678 38 G HA3 -0.034 3.927 3.960 0.001 0.000 0.678 38 G C -0.830 174.105 174.900 0.057 0.000 1.341 38 G CA -0.662 44.482 45.100 0.073 0.000 0.836 38 G HN 0.764 nan 8.290 nan 0.000 0.632 39 D N 1.032 121.462 120.400 0.051 0.000 2.411 39 D HA 0.565 5.205 4.640 0.001 0.000 0.251 39 D C 1.505 177.828 176.300 0.038 0.000 1.201 39 D CA 0.078 54.098 54.000 0.034 0.000 0.996 39 D CB 1.590 42.408 40.800 0.029 0.000 1.101 39 D HN 0.938 nan 8.370 nan 0.000 0.504 40 A N 0.751 123.584 122.820 0.022 0.000 1.929 40 A HA -0.140 4.180 4.320 0.001 0.000 0.216 40 A C 2.163 179.778 177.584 0.051 0.000 1.176 40 A CA 1.305 53.354 52.037 0.019 0.000 0.628 40 A CB -0.449 18.554 19.000 0.005 0.000 0.816 40 A HN 0.606 nan 8.150 nan 0.000 0.444 41 K N -0.387 120.046 120.400 0.056 0.000 2.009 41 K HA -0.094 4.227 4.320 0.001 0.000 0.210 41 K C 2.097 178.769 176.600 0.119 0.000 1.049 41 K CA 2.015 58.347 56.287 0.075 0.000 0.929 41 K CB -0.688 31.841 32.500 0.049 0.000 0.714 41 K HN 0.446 nan 8.250 nan 0.000 0.440 42 T N 1.529 116.149 114.554 0.110 0.000 2.607 42 T HA -0.149 4.201 4.350 0.001 0.000 0.267 42 T C 1.525 176.343 174.700 0.197 0.000 1.049 42 T CA 1.732 63.923 62.100 0.152 0.000 1.162 42 T CB -0.438 68.501 68.868 0.119 0.000 0.863 42 T HN 0.216 nan 8.240 nan 0.000 0.424 43 N N 1.414 120.218 118.700 0.174 0.000 2.289 43 N HA -0.017 4.723 4.740 0.001 0.000 0.184 43 N C 1.993 177.643 175.510 0.234 0.000 1.016 43 N CA 1.163 54.359 53.050 0.244 0.000 0.872 43 N CB -0.446 38.146 38.487 0.176 0.000 0.973 43 N HN 0.464 nan 8.380 nan 0.000 0.433 44 A N 0.471 123.388 122.820 0.162 0.000 1.872 44 A HA -0.149 4.172 4.320 0.001 0.000 0.214 44 A C 2.095 179.788 177.584 0.181 0.000 1.187 44 A CA 1.425 53.544 52.037 0.137 0.000 0.614 44 A CB -0.873 18.194 19.000 0.112 0.000 0.826 44 A HN 0.338 nan 8.150 nan 0.000 0.442 45 H N 0.160 119.312 119.070 0.137 0.000 2.319 45 H HA -0.031 4.526 4.556 0.001 0.000 0.299 45 H C 1.640 177.099 175.328 0.218 0.000 1.092 45 H CA 2.071 58.238 56.048 0.198 0.000 1.302 45 H CB -0.280 29.580 29.762 0.163 0.000 1.373 45 H HN 0.345 nan 8.280 nan 0.000 0.497 46 L N -0.710 120.588 121.223 0.125 0.000 2.376 46 L HA -0.085 4.256 4.340 0.001 0.000 0.219 46 L C 2.162 179.048 176.870 0.026 0.000 1.133 46 L CA 1.205 56.078 54.840 0.056 0.000 0.816 46 L CB -0.198 41.925 42.059 0.107 0.000 0.933 46 L HN 0.337 nan 8.230 nan 0.000 0.449 47 T N -1.438 113.140 114.554 0.041 0.000 2.896 47 T HA -0.183 4.167 4.350 0.001 0.000 0.263 47 T C 1.809 176.427 174.700 -0.136 0.000 1.050 47 T CA 1.010 63.076 62.100 -0.058 0.000 1.140 47 T CB 0.033 68.882 68.868 -0.032 0.000 0.877 47 T HN 0.168 nan 8.240 nan 0.000 0.457 48 Q N 0.011 119.749 119.800 -0.103 0.000 2.083 48 Q HA 0.051 4.392 4.340 0.001 0.000 0.198 48 Q C -0.450 175.320 176.000 -0.383 0.000 0.969 48 Q CA 1.176 56.851 55.803 -0.214 0.000 0.838 48 Q CB 0.003 28.568 28.738 -0.288 0.000 0.900 48 Q HN 0.570 nan 8.270 nan 0.000 0.436 49 Y N -0.340 119.895 120.300 -0.109 0.000 2.409 49 Y HA 0.536 5.087 4.550 0.001 0.000 0.339 49 Y C -0.897 174.962 175.900 -0.069 0.000 1.033 49 Y CA -1.245 56.790 58.100 -0.108 0.000 1.094 49 Y CB 1.857 40.184 38.460 -0.222 0.000 1.210 49 Y HN -0.067 nan 8.280 nan 0.000 0.456 50 D N -0.530 119.946 120.400 0.127 0.000 2.886 50 D HA 0.265 4.906 4.640 0.001 0.000 0.216 50 D C 0.030 176.367 176.300 0.063 0.000 1.256 50 D CA -0.318 53.739 54.000 0.095 0.000 0.844 50 D CB 1.860 42.737 40.800 0.128 0.000 1.669 50 D HN 0.498 nan 8.370 nan 0.000 0.513 51 T N 1.343 115.922 114.554 0.041 0.000 2.674 51 T HA -0.054 4.296 4.350 0.001 0.000 0.265 51 T C 1.767 176.432 174.700 -0.058 0.000 1.039 51 T CA 1.665 63.769 62.100 0.005 0.000 1.150 51 T CB -0.195 68.684 68.868 0.018 0.000 0.864 51 T HN 0.511 nan 8.240 nan 0.000 0.427 52 A N 1.049 123.803 122.820 -0.109 0.000 1.897 52 A HA -0.093 4.228 4.320 0.001 0.000 0.215 52 A C 1.998 179.320 177.584 -0.437 0.000 1.181 52 A CA 1.094 52.949 52.037 -0.303 0.000 0.620 52 A CB -0.518 18.225 19.000 -0.429 0.000 0.821 52 A HN 0.568 nan 8.150 nan 0.000 0.443 53 H N -1.041 117.991 119.070 -0.064 0.000 2.622 53 H HA 0.333 4.889 4.556 0.001 0.000 0.269 53 H C 1.345 176.537 175.328 -0.226 0.000 0.977 53 H CA 0.579 56.527 56.048 -0.168 0.000 1.179 53 H CB 0.046 29.755 29.762 -0.089 0.000 1.458 53 H HN 0.657 nan 8.280 nan 0.000 0.531 54 G N 1.520 110.291 108.800 -0.049 0.000 2.760 54 G HA2 -0.263 3.698 3.960 0.001 0.000 0.246 54 G HA3 -0.263 3.698 3.960 0.001 0.000 0.246 54 G C -0.340 174.558 174.900 -0.004 0.000 1.359 54 G CA -0.387 44.682 45.100 -0.052 0.000 0.861 54 G HN 0.312 nan 8.290 nan 0.000 0.541 55 K N -0.650 119.742 120.400 -0.014 0.000 2.326 55 K HA 0.433 4.753 4.320 0.001 0.000 0.275 55 K C 0.189 176.781 176.600 -0.012 0.000 1.018 55 K CA -0.580 55.685 56.287 -0.037 0.000 0.962 55 K CB 0.272 32.729 32.500 -0.071 0.000 0.953 55 K HN 0.562 nan 8.250 nan 0.000 0.475 56 F N 6.927 126.789 119.950 -0.147 0.000 2.541 56 F HA 0.177 4.704 4.527 0.001 0.000 0.378 56 F C -1.876 173.871 175.800 -0.089 0.000 1.068 56 F CA -2.240 55.709 58.000 -0.085 0.000 1.199 56 F CB 0.570 39.523 39.000 -0.079 0.000 1.091 56 F HN 0.391 nan 8.300 nan 0.000 0.555 57 P HA 0.389 nan 4.420 nan 0.000 0.247 57 P C -0.405 176.450 177.300 -0.741 0.000 1.756 57 P CA 0.103 62.907 63.100 -0.494 0.000 1.117 57 P CB 0.396 31.917 31.700 -0.298 0.000 1.869 58 G N 0.992 109.392 108.800 -0.667 0.000 2.325 58 G HA2 0.092 4.052 3.960 0.001 0.000 0.297 58 G HA3 0.092 4.052 3.960 0.001 0.000 0.297 58 G C -1.947 172.880 174.900 -0.120 0.000 1.448 58 G CA -0.647 44.170 45.100 -0.473 0.000 0.838 58 G HN 0.271 nan 8.290 nan 0.000 0.579 59 E N -0.536 119.671 120.200 0.011 0.000 2.249 59 E HA 0.574 4.924 4.350 0.001 0.000 0.280 59 E C -0.617 176.058 176.600 0.125 0.000 1.016 59 E CA -0.393 56.045 56.400 0.062 0.000 0.830 59 E CB 1.761 31.477 29.700 0.028 0.000 1.081 59 E HN 0.315 nan 8.360 nan 0.000 0.395 60 V N 2.621 122.597 119.914 0.104 0.000 2.823 60 V HA 0.544 4.665 4.120 0.001 0.000 0.312 60 V C -0.480 175.647 176.094 0.055 0.000 1.072 60 V CA -0.575 61.760 62.300 0.059 0.000 0.937 60 V CB 1.951 33.789 31.823 0.025 0.000 1.013 60 V HN 0.860 nan 8.190 nan 0.000 0.430 61 S N 1.794 117.523 115.700 0.048 0.000 2.595 61 S HA 0.755 5.226 4.470 0.001 0.000 0.270 61 S C -1.364 173.270 174.600 0.057 0.000 1.145 61 S CA -0.810 57.425 58.200 0.057 0.000 0.825 61 S CB 1.560 64.791 63.200 0.051 0.000 1.107 61 S HN 0.490 nan 8.310 nan 0.000 0.461 62 V N 0.759 120.710 119.914 0.062 0.000 2.630 62 V HA 0.664 4.785 4.120 0.001 0.000 0.305 62 V C -0.722 175.414 176.094 0.070 0.000 1.046 62 V CA -0.376 61.964 62.300 0.067 0.000 0.934 62 V CB 1.726 33.586 31.823 0.061 0.000 1.003 62 V HN 1.076 nan 8.190 nan 0.000 0.451 63 D N 1.830 122.289 120.400 0.098 0.000 2.772 63 D HA 0.513 5.154 4.640 0.001 0.000 0.326 63 D C 0.572 176.955 176.300 0.138 0.000 1.207 63 D CA 1.014 55.070 54.000 0.094 0.000 0.777 63 D CB 0.319 41.156 40.800 0.062 0.000 1.169 63 D HN 0.885 nan 8.370 nan 0.000 0.506 64 G N 1.376 110.235 108.800 0.099 0.000 2.779 64 G HA2 -0.291 3.670 3.960 0.001 0.000 0.284 64 G HA3 -0.291 3.670 3.960 0.001 0.000 0.284 64 G C 0.278 175.214 174.900 0.060 0.000 1.326 64 G CA 0.070 45.220 45.100 0.083 0.000 0.983 64 G HN 0.388 nan 8.290 nan 0.000 0.555 65 D N 1.450 121.881 120.400 0.052 0.000 2.690 65 D HA 0.469 5.109 4.640 0.001 0.000 0.236 65 D C -0.605 175.496 176.300 -0.331 0.000 1.218 65 D CA 0.567 54.489 54.000 -0.132 0.000 0.829 65 D CB -0.117 40.556 40.800 -0.211 0.000 1.009 65 D HN 0.337 nan 8.370 nan 0.000 0.482 66 Y N -0.268 120.024 120.300 -0.013 0.000 2.482 66 Y HA 0.248 4.798 4.550 0.001 0.000 0.334 66 Y C -0.548 175.342 175.900 -0.017 0.000 1.091 66 Y CA -1.162 56.930 58.100 -0.013 0.000 1.027 66 Y CB 1.741 40.200 38.460 -0.001 0.000 1.306 66 Y HN -0.168 nan 8.280 nan 0.000 0.446 67 L N 4.212 125.509 121.223 0.123 0.000 2.276 67 L HA 0.700 5.041 4.340 0.001 0.000 0.286 67 L C -1.120 175.805 176.870 0.091 0.000 1.061 67 L CA -0.397 54.480 54.840 0.062 0.000 0.807 67 L CB 0.886 42.928 42.059 -0.029 0.000 1.177 67 L HN 0.424 nan 8.230 nan 0.000 0.429 68 V N 6.150 126.102 119.914 0.063 0.000 2.357 68 V HA 0.476 4.596 4.120 0.001 0.000 0.284 68 V C -0.449 175.654 176.094 0.015 0.000 1.018 68 V CA -0.615 61.714 62.300 0.049 0.000 0.841 68 V CB 1.507 33.354 31.823 0.039 0.000 0.991 68 V HN 0.506 nan 8.190 nan 0.000 0.437 69 V N 5.037 124.947 119.914 -0.007 0.000 2.409 69 V HA 0.447 4.568 4.120 0.001 0.000 0.290 69 V C 0.137 176.162 176.094 -0.115 0.000 1.017 69 V CA -0.796 61.428 62.300 -0.127 0.000 0.841 69 V CB 1.342 32.941 31.823 -0.372 0.000 1.003 69 V HN 0.972 nan 8.190 nan 0.000 0.426 70 N N 4.378 123.060 118.700 -0.030 0.000 2.727 70 N HA -0.225 4.516 4.740 0.001 0.000 0.249 70 N C 1.206 176.768 175.510 0.088 0.000 1.048 70 N CA 1.794 54.866 53.050 0.037 0.000 0.714 70 N CB -1.103 37.429 38.487 0.075 0.000 0.959 70 N HN 1.451 nan 8.380 nan 0.000 0.544 71 G N -1.402 107.435 108.800 0.063 0.000 2.383 71 G HA2 -0.313 3.647 3.960 0.001 0.000 0.229 71 G HA3 -0.313 3.647 3.960 0.001 0.000 0.229 71 G C -0.298 174.648 174.900 0.076 0.000 1.089 71 G CA 0.277 45.415 45.100 0.064 0.000 0.640 71 G HN 0.485 nan 8.290 nan 0.000 0.510 72 D N 1.596 122.077 120.400 0.136 0.000 2.417 72 D HA 0.396 5.036 4.640 0.001 0.000 0.250 72 D C 0.863 177.234 176.300 0.119 0.000 1.166 72 D CA 0.143 54.239 54.000 0.160 0.000 0.881 72 D CB 0.492 41.474 40.800 0.303 0.000 1.164 72 D HN 0.398 nan 8.370 nan 0.000 0.467 73 R N 2.672 123.216 120.500 0.075 0.000 2.235 73 R HA 0.343 4.684 4.340 0.001 0.000 0.338 73 R C -0.086 176.349 176.300 0.225 0.000 1.087 73 R CA -0.338 55.796 56.100 0.057 0.000 0.948 73 R CB 0.411 30.592 30.300 -0.197 0.000 1.099 73 R HN 0.346 nan 8.270 nan 0.000 0.483 74 I N 2.940 123.662 120.570 0.254 0.000 2.315 74 I HA 0.235 4.406 4.170 0.001 0.000 0.291 74 I C 0.660 176.887 176.117 0.185 0.000 1.006 74 I CA -0.635 60.787 61.300 0.202 0.000 1.265 74 I CB 1.261 39.323 38.000 0.104 0.000 1.387 74 I HN 0.304 nan 8.210 nan 0.000 0.475 75 R N 5.401 125.946 120.500 0.076 0.000 2.316 75 R HA 0.358 4.698 4.340 0.001 0.000 0.314 75 R C -0.782 175.398 176.300 -0.199 0.000 1.069 75 R CA -0.359 55.590 56.100 -0.251 0.000 0.959 75 R CB 0.702 30.861 30.300 -0.236 0.000 0.987 75 R HN 0.444 nan 8.270 nan 0.000 0.446 76 V N 6.115 125.876 119.914 -0.255 0.000 2.834 76 V HA 0.370 4.490 4.120 0.001 0.000 0.301 76 V C 0.548 176.533 176.094 -0.181 0.000 1.066 76 V CA -0.326 61.865 62.300 -0.182 0.000 1.052 76 V CB 1.295 33.030 31.823 -0.146 0.000 1.021 76 V HN 0.712 nan 8.190 nan 0.000 0.480 77 L N 1.668 122.812 121.223 -0.132 0.000 2.510 77 L HA 0.918 5.259 4.340 0.001 0.000 0.252 77 L C -0.844 175.968 176.870 -0.096 0.000 1.091 77 L CA -0.852 53.904 54.840 -0.140 0.000 0.888 77 L CB 2.377 44.322 42.059 -0.190 0.000 1.507 77 L HN 0.741 nan 8.230 nan 0.000 0.407 78 A N 1.964 124.720 122.820 -0.107 0.000 2.364 78 A HA 0.390 4.710 4.320 0.001 0.000 0.303 78 A C -1.487 176.048 177.584 -0.082 0.000 1.078 78 A CA -0.464 51.533 52.037 -0.068 0.000 0.970 78 A CB 0.482 19.459 19.000 -0.038 0.000 1.497 78 A HN 0.652 nan 8.150 nan 0.000 0.376 79 N N 1.046 119.690 118.700 -0.094 0.000 2.616 79 N HA 0.405 5.145 4.740 0.001 0.000 0.281 79 N C 1.016 176.475 175.510 -0.085 0.000 1.145 79 N CA 0.304 53.297 53.050 -0.095 0.000 0.919 79 N CB 1.374 39.776 38.487 -0.142 0.000 1.509 79 N HN 0.746 nan 8.380 nan 0.000 0.537 80 R N 2.832 123.310 120.500 -0.038 0.000 2.140 80 R HA -0.196 4.145 4.340 0.001 0.000 0.250 80 R C 0.849 177.110 176.300 -0.066 0.000 1.150 80 R CA 2.170 58.263 56.100 -0.011 0.000 0.966 80 R CB -1.340 28.983 30.300 0.037 0.000 0.869 80 R HN 0.721 nan 8.270 nan 0.000 0.445 81 N N 0.427 119.079 118.700 -0.079 0.000 2.469 81 N HA 0.200 4.941 4.740 0.001 0.000 0.239 81 N C -2.230 173.183 175.510 -0.162 0.000 1.053 81 N CA -2.515 50.475 53.050 -0.100 0.000 0.937 81 N CB 1.802 40.252 38.487 -0.061 0.000 1.163 81 N HN 0.039 nan 8.380 nan 0.000 0.509 82 P HA 0.077 nan 4.420 nan 0.000 0.242 82 P C 0.506 177.735 177.300 -0.118 0.000 1.197 82 P CA 0.315 63.275 63.100 -0.233 0.000 0.765 82 P CB 0.260 31.708 31.700 -0.419 0.000 0.936 83 A N 0.290 123.058 122.820 -0.086 0.000 2.014 83 A HA -0.118 4.202 4.320 0.001 0.000 0.218 83 A C 1.836 179.391 177.584 -0.048 0.000 1.163 83 A CA 1.243 53.263 52.037 -0.029 0.000 0.652 83 A CB -0.702 18.288 19.000 -0.016 0.000 0.808 83 A HN 0.173 nan 8.150 nan 0.000 0.449 84 E N -0.726 119.419 120.200 -0.093 0.000 2.501 84 E HA 0.279 4.629 4.350 0.001 0.000 0.201 84 E C -0.259 176.240 176.600 -0.168 0.000 1.016 84 E CA -0.434 55.906 56.400 -0.101 0.000 0.920 84 E CB 0.220 29.870 29.700 -0.083 0.000 1.023 84 E HN 0.500 nan 8.360 nan 0.000 0.474 85 L N 1.241 122.302 121.223 -0.270 0.000 2.472 85 L HA 0.100 4.441 4.340 0.001 0.000 0.260 85 L C -1.473 175.161 176.870 -0.393 0.000 1.209 85 L CA -1.398 53.158 54.840 -0.474 0.000 0.817 85 L CB 0.404 41.893 42.059 -0.950 0.000 1.106 85 L HN -0.099 nan 8.230 nan 0.000 0.479 86 P HA -0.060 nan 4.420 nan 0.000 0.242 86 P C 0.855 178.131 177.300 -0.039 0.000 1.197 86 P CA 0.525 63.506 63.100 -0.197 0.000 0.765 86 P CB 0.065 31.657 31.700 -0.180 0.000 0.936 87 W N 0.597 121.892 121.300 -0.009 0.000 2.258 87 W HA -0.257 4.404 4.660 0.001 0.000 0.302 87 W C 2.380 178.899 176.519 0.000 0.000 1.241 87 W CA 0.620 57.965 57.345 0.002 0.000 1.246 87 W CB -1.466 28.006 29.460 0.020 0.000 1.134 87 W HN 0.060 nan 8.180 nan 0.000 0.531 88 G N 1.227 110.151 108.800 0.207 0.000 2.484 88 G HA2 -0.343 3.617 3.960 0.001 0.000 0.215 88 G HA3 -0.343 3.617 3.960 0.001 0.000 0.215 88 G C 1.135 176.086 174.900 0.086 0.000 1.219 88 G CA 1.536 46.707 45.100 0.119 0.000 0.791 88 G HN 0.488 nan 8.290 nan 0.000 0.550 89 E N 0.439 120.675 120.200 0.061 0.000 2.110 89 E HA -0.042 4.309 4.350 0.001 0.000 0.193 89 E C 2.264 178.902 176.600 0.063 0.000 0.988 89 E CA 0.818 57.246 56.400 0.046 0.000 0.804 89 E CB -0.526 29.188 29.700 0.024 0.000 0.745 89 E HN 0.435 nan 8.360 nan 0.000 0.458 90 L N 0.431 121.709 121.223 0.091 0.000 2.551 90 L HA 0.110 4.450 4.340 0.001 0.000 0.228 90 L C 1.333 178.260 176.870 0.095 0.000 1.153 90 L CA 0.494 55.399 54.840 0.107 0.000 0.851 90 L CB -0.572 41.585 42.059 0.163 0.000 0.959 90 L HN 0.532 nan 8.230 nan 0.000 0.451 91 G N 0.572 109.425 108.800 0.088 0.000 2.246 91 G HA2 -0.246 3.715 3.960 0.001 0.000 0.273 91 G HA3 -0.246 3.715 3.960 0.001 0.000 0.273 91 G C 0.133 175.059 174.900 0.042 0.000 1.055 91 G CA 0.045 45.179 45.100 0.057 0.000 0.851 91 G HN 0.112 nan 8.290 nan 0.000 0.500 92 V N 1.244 121.199 119.914 0.069 0.000 2.390 92 V HA 0.073 4.193 4.120 0.001 0.000 0.260 92 V C 1.563 177.611 176.094 -0.075 0.000 1.043 92 V CA 0.430 62.722 62.300 -0.012 0.000 1.047 92 V CB 0.453 32.265 31.823 -0.018 0.000 1.066 92 V HN 0.467 nan 8.190 nan 0.000 0.481 93 D N 3.343 123.692 120.400 -0.085 0.000 2.096 93 D HA -0.057 4.584 4.640 0.001 0.000 0.200 93 D C 0.634 176.846 176.300 -0.146 0.000 0.980 93 D CA 1.346 55.292 54.000 -0.090 0.000 0.860 93 D CB 0.275 41.031 40.800 -0.074 0.000 1.005 93 D HN 0.395 nan 8.370 nan 0.000 0.449 94 V N 1.973 121.780 119.914 -0.179 0.000 2.439 94 V HA 0.217 4.337 4.120 0.001 0.000 0.282 94 V C 0.398 176.290 176.094 -0.336 0.000 1.039 94 V CA -0.507 61.659 62.300 -0.223 0.000 0.913 94 V CB 1.904 33.612 31.823 -0.192 0.000 0.983 94 V HN -0.085 nan 8.190 nan 0.000 0.460 95 V N 6.022 125.683 119.914 -0.421 0.000 2.472 95 V HA 0.448 4.569 4.120 0.001 0.000 0.290 95 V C 0.084 175.929 176.094 -0.416 0.000 1.037 95 V CA -0.485 61.473 62.300 -0.570 0.000 0.908 95 V CB 1.720 33.024 31.823 -0.865 0.000 0.985 95 V HN 0.830 nan 8.190 nan 0.000 0.454 96 M N 3.899 123.293 119.600 -0.343 0.000 2.047 96 M HA 0.369 4.850 4.480 0.001 0.000 0.342 96 M C -0.434 175.750 176.300 -0.192 0.000 1.058 96 M CA -0.505 54.655 55.300 -0.234 0.000 0.991 96 M CB 1.175 33.666 32.600 -0.182 0.000 1.474 96 M HN 0.591 nan 8.290 nan 0.000 0.419 97 E N 2.734 122.827 120.200 -0.178 0.000 2.044 97 E HA 0.237 4.588 4.350 0.001 0.000 0.282 97 E C -0.822 175.773 176.600 -0.007 0.000 1.031 97 E CA -0.260 56.075 56.400 -0.107 0.000 0.824 97 E CB 0.380 30.015 29.700 -0.109 0.000 1.076 97 E HN 0.737 nan 8.360 nan 0.000 0.395 98 C N 3.488 122.797 119.300 0.015 0.000 2.969 98 C HA 0.153 4.614 4.460 0.001 0.000 0.260 98 C C 1.691 176.679 174.990 -0.003 0.000 1.618 98 C CA 0.219 59.253 59.018 0.027 0.000 1.774 98 C CB -1.220 26.541 27.740 0.034 0.000 3.063 98 C HN 0.840 nan 8.230 nan 0.000 0.506 99 T N -1.750 112.795 114.554 -0.016 0.000 2.770 99 T HA 0.240 4.590 4.350 0.001 0.000 0.263 99 T C 1.756 176.200 174.700 -0.426 0.000 1.039 99 T CA 1.932 63.944 62.100 -0.148 0.000 1.142 99 T CB -0.253 68.588 68.868 -0.046 0.000 0.868 99 T HN 1.150 nan 8.240 nan 0.000 0.435 100 G N 1.276 109.851 108.800 -0.375 0.000 2.175 100 G HA2 -0.028 3.932 3.960 0.001 0.000 0.182 100 G HA3 -0.028 3.932 3.960 0.001 0.000 0.182 100 G C 0.162 174.845 174.900 -0.362 0.000 1.003 100 G CA -0.117 44.764 45.100 -0.366 0.000 0.666 100 G HN 0.980 nan 8.290 nan 0.000 0.506 101 F N -2.316 117.650 119.950 0.027 0.000 2.413 101 F HA 0.603 5.130 4.527 0.001 0.000 0.377 101 F C -0.408 175.065 175.800 -0.546 0.000 1.427 101 F CA -2.329 55.548 58.000 -0.205 0.000 1.050 101 F CB -0.607 38.229 39.000 -0.274 0.000 1.526 101 F HN -0.044 nan 8.300 nan 0.000 0.495 102 F N 0.775 120.818 119.950 0.155 0.000 2.566 102 F HA 0.295 4.823 4.527 0.001 0.000 0.347 102 F C 1.336 177.196 175.800 0.099 0.000 1.515 102 F CA -0.341 57.749 58.000 0.150 0.000 1.103 102 F CB 0.821 39.924 39.000 0.171 0.000 1.385 102 F HN 0.136 nan 8.300 nan 0.000 0.560 103 T N -3.688 110.969 114.554 0.171 0.000 3.035 103 T HA 0.038 4.388 4.350 0.001 0.000 0.259 103 T C 1.092 175.855 174.700 0.105 0.000 1.078 103 T CA 0.540 62.712 62.100 0.121 0.000 1.132 103 T CB -0.167 68.750 68.868 0.081 0.000 0.900 103 T HN 0.222 nan 8.240 nan 0.000 0.480 104 S N 0.859 116.622 115.700 0.106 0.000 2.624 104 S HA 0.375 4.845 4.470 0.001 0.000 0.263 104 S C 0.941 175.605 174.600 0.106 0.000 1.287 104 S CA -0.924 57.329 58.200 0.089 0.000 0.990 104 S CB 1.764 65.009 63.200 0.074 0.000 0.950 104 S HN 0.346 nan 8.310 nan 0.000 0.561 105 K N 0.168 120.618 120.400 0.083 0.000 2.228 105 K HA -0.052 4.269 4.320 0.001 0.000 0.202 105 K C 1.722 178.380 176.600 0.097 0.000 1.051 105 K CA 0.667 57.005 56.287 0.085 0.000 0.960 105 K CB -0.065 32.472 32.500 0.062 0.000 0.743 105 K HN 0.609 nan 8.250 nan 0.000 0.458 106 E N 1.254 121.509 120.200 0.091 0.000 2.005 106 E HA -0.217 4.133 4.350 0.001 0.000 0.198 106 E C 1.804 178.483 176.600 0.133 0.000 1.010 106 E CA 1.578 58.034 56.400 0.094 0.000 0.825 106 E CB -0.049 29.698 29.700 0.077 0.000 0.769 106 E HN 0.303 nan 8.360 nan 0.000 0.456 107 K N -0.009 120.493 120.400 0.170 0.000 2.283 107 K HA -0.028 4.293 4.320 0.001 0.000 0.202 107 K C 1.380 178.191 176.600 0.351 0.000 1.048 107 K CA 0.922 57.377 56.287 0.281 0.000 0.948 107 K CB 0.133 32.807 32.500 0.290 0.000 0.742 107 K HN -0.000 nan 8.250 nan 0.000 0.458 108 A N 0.366 123.347 122.820 0.268 0.000 2.708 108 A HA 0.188 4.509 4.320 0.001 0.000 0.293 108 A C 0.847 178.562 177.584 0.219 0.000 1.303 108 A CA -0.220 51.978 52.037 0.270 0.000 0.949 108 A CB 0.306 19.444 19.000 0.229 0.000 1.121 108 A HN 0.007 nan 8.150 nan 0.000 0.542 109 S N -0.676 115.124 115.700 0.167 0.000 2.539 109 S HA 0.270 4.741 4.470 0.001 0.000 0.221 109 S C 2.032 176.699 174.600 0.112 0.000 0.987 109 S CA 0.493 58.770 58.200 0.130 0.000 0.929 109 S CB 0.291 63.549 63.200 0.095 0.000 0.832 109 S HN 0.751 nan 8.310 nan 0.000 0.492 110 A N 2.419 125.286 122.820 0.079 0.000 1.873 110 A HA -0.217 4.103 4.320 0.001 0.000 0.218 110 A C 1.740 179.346 177.584 0.037 0.000 1.193 110 A CA 1.651 53.686 52.037 -0.002 0.000 0.629 110 A CB -1.071 17.854 19.000 -0.126 0.000 0.826 110 A HN 0.608 nan 8.150 nan 0.000 0.447 111 H N -1.269 117.876 119.070 0.125 0.000 2.431 111 H HA -0.173 4.384 4.556 0.001 0.000 0.297 111 H C 2.080 177.487 175.328 0.132 0.000 1.115 111 H CA 1.785 57.949 56.048 0.195 0.000 1.277 111 H CB -0.373 29.379 29.762 -0.017 0.000 1.372 111 H HN 0.386 nan 8.280 nan 0.000 0.516 112 L N 1.301 122.639 121.223 0.192 0.000 2.023 112 L HA -0.130 4.210 4.340 0.001 0.000 0.205 112 L C 2.820 179.750 176.870 0.100 0.000 1.073 112 L CA 2.526 57.434 54.840 0.112 0.000 0.745 112 L CB -0.634 41.476 42.059 0.084 0.000 0.900 112 L HN 0.226 nan 8.230 nan 0.000 0.435 113 K N -0.486 119.967 120.400 0.089 0.000 2.288 113 K HA 0.149 4.470 4.320 0.001 0.000 0.201 113 K C 1.673 178.320 176.600 0.080 0.000 1.048 113 K CA 0.996 57.324 56.287 0.069 0.000 0.956 113 K CB -1.439 31.091 32.500 0.050 0.000 0.746 113 K HN 0.514 nan 8.250 nan 0.000 0.461 114 G N -0.848 108.022 108.800 0.117 0.000 3.379 114 G HA2 0.418 4.379 3.960 0.001 0.000 0.253 114 G HA3 0.418 4.379 3.960 0.001 0.000 0.253 114 G C 1.101 176.129 174.900 0.214 0.000 1.262 114 G CA 0.625 45.800 45.100 0.126 0.000 0.959 114 G HN 1.251 nan 8.290 nan 0.000 0.524 115 G N -0.718 108.197 108.800 0.192 0.000 2.491 115 G HA2 0.119 4.080 3.960 0.001 0.000 0.203 115 G HA3 0.119 4.080 3.960 0.001 0.000 0.203 115 G C 0.728 175.736 174.900 0.179 0.000 1.052 115 G CA -0.039 45.182 45.100 0.202 0.000 0.675 115 G HN 1.307 nan 8.290 nan 0.000 0.504 116 A N 0.873 123.809 122.820 0.193 0.000 2.425 116 A HA 0.690 5.010 4.320 0.001 0.000 0.249 116 A C 1.200 178.784 177.584 0.000 0.000 1.084 116 A CA 1.111 53.152 52.037 0.007 0.000 0.781 116 A CB 0.482 19.345 19.000 -0.228 0.000 1.019 116 A HN 0.457 nan 8.150 nan 0.000 0.490 117 K N 1.063 121.444 120.400 -0.032 0.000 2.005 117 K HA 0.017 4.338 4.320 0.001 0.000 0.206 117 K C 0.220 176.801 176.600 -0.032 0.000 1.044 117 K CA 0.946 57.221 56.287 -0.019 0.000 0.942 117 K CB -0.093 32.394 32.500 -0.022 0.000 0.727 117 K HN 0.621 nan 8.250 nan 0.000 0.439 118 K N 0.833 121.190 120.400 -0.071 0.000 2.350 118 K HA 0.522 4.843 4.320 0.001 0.000 0.241 118 K C -0.841 175.678 176.600 -0.135 0.000 0.994 118 K CA -0.768 55.475 56.287 -0.072 0.000 0.839 118 K CB 2.637 35.101 32.500 -0.060 0.000 1.244 118 K HN -0.211 nan 8.250 nan 0.000 0.443 119 V N 2.041 121.884 119.914 -0.119 0.000 2.733 119 V HA 0.425 4.546 4.120 0.001 0.000 0.306 119 V C -0.753 175.263 176.094 -0.130 0.000 1.084 119 V CA -0.809 61.384 62.300 -0.178 0.000 0.905 119 V CB 2.092 33.813 31.823 -0.170 0.000 1.010 119 V HN 0.602 nan 8.190 nan 0.000 0.424 120 I N 5.371 125.847 120.570 -0.156 0.000 2.354 120 I HA 0.460 4.631 4.170 0.001 0.000 0.286 120 I C -0.417 175.647 176.117 -0.088 0.000 1.007 120 I CA -0.416 60.817 61.300 -0.112 0.000 1.167 120 I CB 1.631 39.552 38.000 -0.131 0.000 1.320 120 I HN 0.448 nan 8.210 nan 0.000 0.458 121 I N 5.236 125.786 120.570 -0.034 0.000 2.471 121 I HA -0.001 4.170 4.170 0.001 0.000 0.286 121 I C 1.322 177.478 176.117 0.064 0.000 1.079 121 I CA 0.223 61.533 61.300 0.016 0.000 1.398 121 I CB 1.286 39.313 38.000 0.046 0.000 1.403 121 I HN 0.648 nan 8.210 nan 0.000 0.530 122 S N 5.202 120.964 115.700 0.104 0.000 2.768 122 S HA 0.574 5.045 4.470 0.001 0.000 0.246 122 S C 0.156 174.939 174.600 0.306 0.000 1.006 122 S CA -0.272 58.087 58.200 0.264 0.000 1.075 122 S CB -0.258 63.091 63.200 0.249 0.000 0.786 122 S HN 0.713 nan 8.310 nan 0.000 0.468 123 A N 1.349 124.290 122.820 0.202 0.000 2.609 123 A HA 0.799 5.120 4.320 0.001 0.000 0.291 123 A C -3.123 174.528 177.584 0.113 0.000 1.096 123 A CA -1.957 50.153 52.037 0.121 0.000 0.684 123 A CB 0.542 19.576 19.000 0.057 0.000 1.282 123 A HN 0.256 nan 8.150 nan 0.000 0.412 124 P HA 0.168 nan 4.420 nan 0.000 0.263 124 P C 0.466 177.799 177.300 0.056 0.000 1.175 124 P CA 0.877 64.015 63.100 0.064 0.000 0.761 124 P CB 0.340 32.067 31.700 0.044 0.000 0.794 125 G N 2.255 111.084 108.800 0.048 0.000 2.543 125 G HA2 0.537 4.498 3.960 0.001 0.000 0.290 125 G HA3 0.537 4.498 3.960 0.001 0.000 0.290 125 G C 0.083 175.007 174.900 0.039 0.000 1.310 125 G CA -0.498 44.629 45.100 0.045 0.000 1.025 125 G HN 0.591 nan 8.290 nan 0.000 0.502 126 G N -2.390 106.435 108.800 0.041 0.000 2.477 126 G HA2 0.506 4.467 3.960 0.001 0.000 0.304 126 G HA3 0.506 4.467 3.960 0.001 0.000 0.304 126 G C 1.154 176.071 174.900 0.029 0.000 1.175 126 G CA 0.626 45.748 45.100 0.037 0.000 0.907 126 G HN 0.919 nan 8.290 nan 0.000 0.509 127 K N 0.101 120.516 120.400 0.026 0.000 2.144 127 K HA -0.221 4.100 4.320 0.001 0.000 0.209 127 K C 1.797 178.409 176.600 0.021 0.000 1.047 127 K CA 2.494 58.793 56.287 0.021 0.000 0.927 127 K CB -0.861 31.652 32.500 0.020 0.000 0.716 127 K HN 0.782 nan 8.250 nan 0.000 0.454 128 D N 0.066 120.481 120.400 0.026 0.000 2.349 128 D HA -0.015 4.625 4.640 0.001 0.000 0.224 128 D C 0.875 177.191 176.300 0.027 0.000 1.029 128 D CA 0.598 54.614 54.000 0.028 0.000 0.879 128 D CB -1.300 39.520 40.800 0.034 0.000 0.906 128 D HN 0.479 nan 8.370 nan 0.000 0.528 129 V N -0.784 119.142 119.914 0.021 0.000 2.901 129 V HA 0.003 4.124 4.120 0.001 0.000 0.307 129 V C 0.829 176.917 176.094 -0.010 0.000 1.084 129 V CA -0.150 62.157 62.300 0.011 0.000 1.184 129 V CB 0.545 32.371 31.823 0.006 0.000 0.941 129 V HN -0.286 nan 8.190 nan 0.000 0.493 130 D N 2.698 123.085 120.400 -0.022 0.000 2.117 130 D HA 0.251 4.892 4.640 0.001 0.000 0.197 130 D C 0.745 176.924 176.300 -0.203 0.000 0.987 130 D CA 2.396 56.361 54.000 -0.058 0.000 0.829 130 D CB 0.019 40.807 40.800 -0.019 0.000 0.961 130 D HN 1.174 nan 8.370 nan 0.000 0.460 131 A N -1.688 121.011 122.820 -0.203 0.000 2.610 131 A HA 0.624 4.945 4.320 0.001 0.000 0.291 131 A C -1.195 176.328 177.584 -0.101 0.000 1.086 131 A CA -0.707 51.209 52.037 -0.201 0.000 0.677 131 A CB 1.502 20.286 19.000 -0.360 0.000 1.278 131 A HN -0.098 nan 8.150 nan 0.000 0.414 132 T N 2.215 116.728 114.554 -0.068 0.000 2.833 132 T HA 0.519 4.869 4.350 0.001 0.000 0.297 132 T C -0.623 174.067 174.700 -0.018 0.000 1.015 132 T CA -0.198 61.886 62.100 -0.026 0.000 0.963 132 T CB 0.304 69.167 68.868 -0.008 0.000 0.955 132 T HN 0.423 nan 8.240 nan 0.000 0.449 133 I N 3.609 124.176 120.570 -0.004 0.000 2.354 133 I HA 0.365 4.536 4.170 0.001 0.000 0.292 133 I C 0.030 176.166 176.117 0.032 0.000 0.989 133 I CA -1.121 60.190 61.300 0.018 0.000 1.188 133 I CB 1.526 39.551 38.000 0.042 0.000 1.342 133 I HN 0.301 nan 8.210 nan 0.000 0.457 134 V N 7.843 127.778 119.914 0.035 0.000 2.304 134 V HA 0.173 4.293 4.120 0.001 0.000 0.269 134 V C -0.105 176.028 176.094 0.064 0.000 1.036 134 V CA -0.747 61.581 62.300 0.046 0.000 0.840 134 V CB 0.658 32.498 31.823 0.028 0.000 1.036 134 V HN 0.530 nan 8.190 nan 0.000 0.466 135 Y N 4.240 124.510 120.300 -0.051 0.000 2.597 135 Y HA 0.386 4.937 4.550 0.001 0.000 0.336 135 Y C 1.450 177.321 175.900 -0.049 0.000 1.216 135 Y CA 1.838 59.884 58.100 -0.091 0.000 1.463 135 Y CB 0.912 39.247 38.460 -0.208 0.000 1.303 135 Y HN 0.854 nan 8.280 nan 0.000 0.576 136 G N 2.542 111.056 108.800 -0.477 0.000 2.284 136 G HA2 -0.314 3.647 3.960 0.001 0.000 0.247 136 G HA3 -0.314 3.647 3.960 0.001 0.000 0.247 136 G C 0.572 175.453 174.900 -0.032 0.000 1.012 136 G CA 0.541 45.552 45.100 -0.149 0.000 0.618 136 G HN 0.681 nan 8.290 nan 0.000 0.521 137 V N 0.857 120.759 119.914 -0.019 0.000 2.690 137 V HA 0.233 4.354 4.120 0.001 0.000 0.240 137 V C 1.269 177.334 176.094 -0.049 0.000 1.078 137 V CA 1.993 64.276 62.300 -0.028 0.000 1.102 137 V CB 0.291 32.101 31.823 -0.021 0.000 0.800 137 V HN 0.849 nan 8.190 nan 0.000 0.479 138 N N -0.297 118.382 118.700 -0.036 0.000 2.527 138 N HA -0.028 4.713 4.740 0.001 0.000 0.279 138 N C 0.909 176.378 175.510 -0.069 0.000 1.571 138 N CA -0.151 52.852 53.050 -0.077 0.000 0.858 138 N CB -0.959 37.496 38.487 -0.054 0.000 1.422 138 N HN 0.598 nan 8.380 nan 0.000 0.491 139 H N -1.400 117.555 119.070 -0.192 0.000 2.559 139 H HA 0.134 4.690 4.556 0.001 0.000 0.273 139 H C -0.164 175.107 175.328 -0.096 0.000 1.000 139 H CA 0.395 56.353 56.048 -0.149 0.000 1.195 139 H CB 0.161 29.769 29.762 -0.258 0.000 1.368 139 H HN 0.083 nan 8.280 nan 0.000 0.592 140 D N 1.587 121.698 120.400 -0.481 0.000 2.218 140 D HA -0.119 4.521 4.640 0.001 0.000 0.204 140 D C 2.349 178.577 176.300 -0.119 0.000 0.976 140 D CA 1.434 55.251 54.000 -0.306 0.000 0.853 140 D CB -0.046 40.582 40.800 -0.287 0.000 0.939 140 D HN 0.480 nan 8.370 nan 0.000 0.481 141 V N -0.831 119.037 119.914 -0.076 0.000 3.141 141 V HA -0.015 4.105 4.120 0.001 0.000 0.265 141 V C 1.013 177.156 176.094 0.083 0.000 1.126 141 V CA 0.245 62.542 62.300 -0.005 0.000 1.141 141 V CB -0.902 30.913 31.823 -0.013 0.000 0.743 141 V HN -0.011 nan 8.190 nan 0.000 0.492 142 L N 2.023 123.294 121.223 0.079 0.000 2.453 142 L HA 0.312 4.652 4.340 0.001 0.000 0.272 142 L C 0.356 177.337 176.870 0.185 0.000 1.182 142 L CA 0.689 55.645 54.840 0.195 0.000 0.858 142 L CB 0.269 42.411 42.059 0.138 0.000 1.120 142 L HN 0.326 nan 8.230 nan 0.000 0.474 143 K N 1.843 122.384 120.400 0.236 0.000 2.435 143 K HA 0.483 4.804 4.320 0.001 0.000 0.251 143 K C 0.411 176.927 176.600 -0.140 0.000 0.954 143 K CA -0.695 55.546 56.287 -0.076 0.000 0.820 143 K CB 1.889 34.236 32.500 -0.256 0.000 1.292 143 K HN 0.512 nan 8.250 nan 0.000 0.436 144 A N 1.371 124.129 122.820 -0.103 0.000 2.076 144 A HA -0.189 4.132 4.320 0.001 0.000 0.220 144 A C 1.613 179.139 177.584 -0.096 0.000 1.160 144 A CA 1.726 53.722 52.037 -0.067 0.000 0.653 144 A CB -0.641 18.330 19.000 -0.047 0.000 0.801 144 A HN 0.859 nan 8.150 nan 0.000 0.455 145 E N -0.237 119.843 120.200 -0.200 0.000 2.512 145 E HA -0.058 4.292 4.350 0.001 0.000 0.195 145 E C -0.350 176.169 176.600 -0.134 0.000 1.083 145 E CA -0.161 56.136 56.400 -0.171 0.000 0.873 145 E CB -0.423 29.164 29.700 -0.188 0.000 0.897 145 E HN 0.818 nan 8.360 nan 0.000 0.514 146 H N 0.202 119.271 119.070 -0.003 0.000 2.487 146 H HA 0.185 4.741 4.556 0.001 0.000 0.333 146 H C 0.784 176.108 175.328 -0.007 0.000 1.114 146 H CA 0.280 56.327 56.048 -0.003 0.000 1.310 146 H CB 1.803 31.564 29.762 -0.002 0.000 1.462 146 H HN 0.198 nan 8.280 nan 0.000 0.516 147 T N -1.289 113.342 114.554 0.128 0.000 3.051 147 T HA 0.141 4.492 4.350 0.001 0.000 0.254 147 T C -0.044 174.671 174.700 0.025 0.000 0.916 147 T CA -0.111 62.022 62.100 0.054 0.000 0.894 147 T CB 0.249 69.142 68.868 0.041 0.000 1.251 147 T HN 0.253 nan 8.240 nan 0.000 0.517 148 V N 4.052 123.985 119.914 0.031 0.000 2.340 148 V HA 0.570 4.691 4.120 0.001 0.000 0.277 148 V C -0.122 175.966 176.094 -0.010 0.000 1.017 148 V CA -1.279 61.026 62.300 0.008 0.000 0.820 148 V CB 0.874 32.713 31.823 0.028 0.000 1.028 148 V HN 0.633 nan 8.190 nan 0.000 0.436 149 I N 1.337 121.888 120.570 -0.033 0.000 3.204 149 I HA 0.904 5.075 4.170 0.001 0.000 0.313 149 I C 0.037 176.136 176.117 -0.031 0.000 1.082 149 I CA -0.405 60.862 61.300 -0.056 0.000 1.033 149 I CB 2.193 40.147 38.000 -0.076 0.000 1.304 149 I HN 0.484 nan 8.210 nan 0.000 0.536 150 S N 0.950 116.635 115.700 -0.025 0.000 2.536 150 S HA 0.366 4.837 4.470 0.001 0.000 0.287 150 S C -0.184 174.421 174.600 0.009 0.000 1.101 150 S CA -0.689 57.515 58.200 0.007 0.000 0.950 150 S CB 1.366 64.583 63.200 0.028 0.000 1.056 150 S HN 0.749 nan 8.310 nan 0.000 0.481 151 N N 2.754 121.468 118.700 0.024 0.000 2.313 151 N HA 0.437 5.177 4.740 0.001 0.000 0.207 151 N C 0.643 176.225 175.510 0.120 0.000 1.141 151 N CA 0.840 53.883 53.050 -0.012 0.000 0.830 151 N CB -0.193 38.186 38.487 -0.181 0.000 1.008 151 N HN 1.028 nan 8.380 nan 0.000 0.481 152 A N -0.826 122.088 122.820 0.156 0.000 6.088 152 A HA -0.178 4.143 4.320 0.001 0.000 0.261 152 A C 0.297 178.067 177.584 0.310 0.000 2.138 152 A CA 0.655 52.802 52.037 0.184 0.000 0.708 152 A CB -2.031 17.051 19.000 0.138 0.000 1.068 152 A HN 0.715 nan 8.150 nan 0.000 0.364 153 S N -1.592 114.238 115.700 0.217 0.000 2.704 153 S HA 0.541 5.012 4.470 0.001 0.000 0.305 153 S C 1.401 176.066 174.600 0.108 0.000 1.107 153 S CA 0.196 58.434 58.200 0.063 0.000 0.993 153 S CB 0.989 64.191 63.200 0.002 0.000 1.110 153 S HN 2.410 nan 8.310 nan 0.000 0.534 154 C N -0.115 119.083 119.300 -0.169 0.000 2.429 154 C HA -0.017 4.443 4.460 0.001 0.000 0.277 154 C C 2.482 177.511 174.990 0.065 0.000 1.262 154 C CA 1.284 60.364 59.018 0.102 0.000 1.733 154 C CB -2.272 25.546 27.740 0.131 0.000 2.010 154 C HN 0.894 nan 8.230 nan 0.000 0.483 155 T N 1.211 115.800 114.554 0.058 0.000 2.821 155 T HA -0.109 4.242 4.350 0.001 0.000 0.267 155 T C 1.856 176.447 174.700 -0.182 0.000 1.046 155 T CA 2.286 64.301 62.100 -0.142 0.000 1.139 155 T CB -0.635 68.282 68.868 0.081 0.000 0.871 155 T HN 0.699 nan 8.240 nan 0.000 0.454 156 T N 2.393 116.918 114.554 -0.048 0.000 2.821 156 T HA -0.041 4.310 4.350 0.001 0.000 0.267 156 T C 1.899 176.579 174.700 -0.033 0.000 1.046 156 T CA 0.725 62.807 62.100 -0.030 0.000 1.139 156 T CB -0.281 68.600 68.868 0.021 0.000 0.871 156 T HN 0.439 nan 8.240 nan 0.000 0.454 157 N N 0.339 119.047 118.700 0.013 0.000 2.453 157 N HA -0.059 4.681 4.740 0.001 0.000 0.183 157 N C 2.004 177.479 175.510 -0.059 0.000 1.041 157 N CA 0.623 53.689 53.050 0.027 0.000 0.900 157 N CB -0.153 38.415 38.487 0.135 0.000 0.961 157 N HN 0.388 nan 8.380 nan 0.000 0.443 158 C N 0.243 119.410 119.300 -0.222 0.000 2.538 158 C HA 0.136 4.597 4.460 0.001 0.000 0.281 158 C C 2.564 177.435 174.990 -0.199 0.000 1.320 158 C CA -0.105 58.728 59.018 -0.308 0.000 1.714 158 C CB -1.006 26.217 27.740 -0.862 0.000 2.095 158 C HN 0.270 nan 8.230 nan 0.000 0.497 159 L N 2.308 123.411 121.223 -0.200 0.000 2.017 159 L HA 0.106 4.446 4.340 0.001 0.000 0.208 159 L C 2.675 179.494 176.870 -0.085 0.000 1.073 159 L CA 2.571 57.337 54.840 -0.124 0.000 0.745 159 L CB -1.282 40.712 42.059 -0.107 0.000 0.894 159 L HN 0.405 nan 8.230 nan 0.000 0.432 160 A N 0.088 122.867 122.820 -0.069 0.000 1.865 160 A HA -0.127 4.194 4.320 0.001 0.000 0.217 160 A C 0.060 177.612 177.584 -0.053 0.000 1.191 160 A CA 2.010 54.014 52.037 -0.055 0.000 0.623 160 A CB -2.101 16.878 19.000 -0.035 0.000 0.826 160 A HN 0.434 nan 8.150 nan 0.000 0.444 161 P HA -0.109 nan 4.420 nan 0.000 0.220 161 P C 1.522 178.802 177.300 -0.034 0.000 1.148 161 P CA 0.689 63.773 63.100 -0.026 0.000 0.803 161 P CB -0.028 31.674 31.700 0.004 0.000 0.782 162 L N -0.523 120.679 121.223 -0.035 0.000 2.023 162 L HA -0.066 4.275 4.340 0.001 0.000 0.205 162 L C 2.247 179.065 176.870 -0.087 0.000 1.073 162 L CA 1.779 56.604 54.840 -0.025 0.000 0.745 162 L CB -1.297 40.767 42.059 0.008 0.000 0.900 162 L HN -0.161 nan 8.230 nan 0.000 0.435 163 V N -0.519 119.324 119.914 -0.117 0.000 2.591 163 V HA -0.214 3.907 4.120 0.001 0.000 0.249 163 V C 2.682 178.667 176.094 -0.182 0.000 1.053 163 V CA 1.835 64.017 62.300 -0.195 0.000 1.068 163 V CB -0.307 31.401 31.823 -0.193 0.000 0.689 163 V HN 0.640 nan 8.190 nan 0.000 0.462 164 K N 0.551 120.876 120.400 -0.125 0.000 1.991 164 K HA -0.143 4.177 4.320 0.001 0.000 0.212 164 K C -0.272 176.264 176.600 -0.106 0.000 1.049 164 K CA 2.222 58.446 56.287 -0.105 0.000 0.932 164 K CB -1.145 31.308 32.500 -0.077 0.000 0.717 164 K HN 0.459 nan 8.250 nan 0.000 0.441 165 P HA -0.108 nan 4.420 nan 0.000 0.221 165 P C 1.218 178.456 177.300 -0.104 0.000 1.150 165 P CA 1.065 64.107 63.100 -0.097 0.000 0.800 165 P CB 0.029 31.668 31.700 -0.102 0.000 0.787 166 L N -0.754 120.387 121.223 -0.137 0.000 2.056 166 L HA -0.134 4.206 4.340 0.001 0.000 0.207 166 L C 2.358 179.144 176.870 -0.140 0.000 1.078 166 L CA 1.531 56.289 54.840 -0.136 0.000 0.749 166 L CB -0.970 40.963 42.059 -0.210 0.000 0.901 166 L HN 0.010 nan 8.230 nan 0.000 0.433 167 N N 0.206 118.798 118.700 -0.181 0.000 2.244 167 N HA -0.192 4.548 4.740 0.001 0.000 0.183 167 N C 1.358 176.822 175.510 -0.077 0.000 1.016 167 N CA 1.329 54.296 53.050 -0.139 0.000 0.866 167 N CB 0.015 38.415 38.487 -0.145 0.000 0.980 167 N HN 0.184 nan 8.380 nan 0.000 0.430 168 D N -0.477 119.879 120.400 -0.073 0.000 2.183 168 D HA -0.014 4.626 4.640 0.001 0.000 0.203 168 D C 1.292 177.569 176.300 -0.037 0.000 0.969 168 D CA 1.082 55.050 54.000 -0.052 0.000 0.842 168 D CB 0.147 40.914 40.800 -0.055 0.000 0.957 168 D HN 0.331 nan 8.370 nan 0.000 0.484 169 K N -0.987 119.392 120.400 -0.035 0.000 2.450 169 K HA 0.312 4.633 4.320 0.001 0.000 0.206 169 K C 1.462 178.062 176.600 0.000 0.000 1.148 169 K CA -0.007 56.268 56.287 -0.020 0.000 1.014 169 K CB 1.461 33.945 32.500 -0.026 0.000 0.966 169 K HN 0.053 nan 8.250 nan 0.000 0.566 170 I N -0.082 120.495 120.570 0.011 0.000 3.300 170 I HA 0.131 4.302 4.170 0.001 0.000 0.279 170 I C 0.405 176.552 176.117 0.050 0.000 1.172 170 I CA 0.227 61.557 61.300 0.050 0.000 1.431 170 I CB 0.861 38.932 38.000 0.117 0.000 1.240 170 I HN 0.155 nan 8.210 nan 0.000 0.453 171 G N 2.887 111.701 108.800 0.022 0.000 3.190 171 G HA2 -0.180 3.781 3.960 0.001 0.000 0.686 171 G HA3 -0.180 3.781 3.960 0.001 0.000 0.686 171 G C -1.045 173.887 174.900 0.053 0.000 1.033 171 G CA -0.696 44.413 45.100 0.016 0.000 0.797 171 G HN 0.219 nan 8.290 nan 0.000 0.567 172 L N 2.046 123.262 121.223 -0.012 0.000 2.287 172 L HA 0.678 5.019 4.340 0.001 0.000 0.287 172 L C 1.170 178.068 176.870 0.047 0.000 1.022 172 L CA -0.693 54.154 54.840 0.011 0.000 0.814 172 L CB 1.338 43.263 42.059 -0.224 0.000 1.217 172 L HN 0.905 nan 8.230 nan 0.000 0.420 173 E N 2.211 122.479 120.200 0.112 0.000 2.021 173 E HA 0.013 4.364 4.350 0.001 0.000 0.191 173 E C -0.045 176.593 176.600 0.063 0.000 0.971 173 E CA 1.147 57.590 56.400 0.072 0.000 0.825 173 E CB 0.329 30.072 29.700 0.072 0.000 0.788 173 E HN 0.758 nan 8.360 nan 0.000 0.460 174 T N -2.474 112.136 114.554 0.092 0.000 2.901 174 T HA 0.757 5.107 4.350 0.001 0.000 0.293 174 T C -0.212 174.565 174.700 0.129 0.000 1.084 174 T CA -0.520 61.627 62.100 0.078 0.000 1.008 174 T CB 1.974 70.875 68.868 0.055 0.000 1.170 174 T HN 0.230 nan 8.240 nan 0.000 0.509 175 G N 0.429 109.286 108.800 0.095 0.000 2.746 175 G HA2 0.613 4.574 3.960 0.001 0.000 0.297 175 G HA3 0.613 4.574 3.960 0.001 0.000 0.297 175 G C -1.796 173.144 174.900 0.065 0.000 1.426 175 G CA -0.953 44.219 45.100 0.122 0.000 0.989 175 G HN 0.867 nan 8.290 nan 0.000 0.520 176 L N 2.053 123.312 121.223 0.059 0.000 2.346 176 L HA 0.648 4.988 4.340 0.001 0.000 0.276 176 L C 0.069 176.930 176.870 -0.015 0.000 1.006 176 L CA -0.817 54.035 54.840 0.021 0.000 0.817 176 L CB 2.357 44.432 42.059 0.026 0.000 1.272 176 L HN 0.451 nan 8.230 nan 0.000 0.421 177 M N 2.102 121.666 119.600 -0.061 0.000 2.436 177 M HA 0.518 4.999 4.480 0.001 0.000 0.331 177 M C -1.229 174.921 176.300 -0.250 0.000 1.135 177 M CA -0.088 55.148 55.300 -0.107 0.000 0.987 177 M CB 2.016 34.569 32.600 -0.078 0.000 1.687 177 M HN 0.542 nan 8.290 nan 0.000 0.445 178 T N 2.293 116.697 114.554 -0.251 0.000 2.840 178 T HA 0.284 4.634 4.350 0.001 0.000 0.287 178 T C -0.633 173.968 174.700 -0.166 0.000 0.991 178 T CA -0.396 61.489 62.100 -0.359 0.000 0.964 178 T CB 1.321 69.971 68.868 -0.364 0.000 0.954 178 T HN 0.692 nan 8.240 nan 0.000 0.438 179 T N 4.428 118.928 114.554 -0.091 0.000 2.753 179 T HA 0.515 4.866 4.350 0.001 0.000 0.297 179 T C 0.149 174.895 174.700 0.077 0.000 0.981 179 T CA -0.665 61.464 62.100 0.048 0.000 0.956 179 T CB -0.380 68.598 68.868 0.184 0.000 0.936 179 T HN 0.461 nan 8.240 nan 0.000 0.463 180 I N 6.312 126.901 120.570 0.032 0.000 2.396 180 I HA 0.282 4.453 4.170 0.001 0.000 0.289 180 I C 0.503 176.653 176.117 0.055 0.000 1.056 180 I CA -0.426 60.901 61.300 0.044 0.000 1.365 180 I CB 0.298 38.300 38.000 0.003 0.000 1.407 180 I HN 0.516 nan 8.210 nan 0.000 0.509 181 H N 5.528 124.590 119.070 -0.013 0.000 2.679 181 H HA 0.551 5.108 4.556 0.001 0.000 0.360 181 H C -0.711 174.584 175.328 -0.054 0.000 1.105 181 H CA -0.741 55.280 56.048 -0.045 0.000 1.196 181 H CB 2.106 31.870 29.762 0.004 0.000 1.636 181 H HN 0.708 nan 8.280 nan 0.000 0.531 182 A N 3.916 126.692 122.820 -0.074 0.000 2.466 182 A HA 0.178 4.498 4.320 0.001 0.000 0.238 182 A C -0.372 177.296 177.584 0.140 0.000 1.074 182 A CA -0.160 51.825 52.037 -0.087 0.000 0.774 182 A CB -0.424 18.437 19.000 -0.233 0.000 1.015 182 A HN 0.599 nan 8.150 nan 0.000 0.498 183 Y N 0.478 120.845 120.300 0.112 0.000 2.385 183 Y HA 0.542 5.092 4.550 0.001 0.000 0.346 183 Y C 0.685 176.640 175.900 0.091 0.000 1.270 183 Y CA -0.458 57.696 58.100 0.090 0.000 1.472 183 Y CB -0.174 38.318 38.460 0.053 0.000 1.354 183 Y HN 0.823 nan 8.280 nan 0.000 0.611 184 T N -2.218 112.538 114.554 0.337 0.000 2.841 184 T HA 0.319 4.669 4.350 0.001 0.000 0.296 184 T C 0.062 174.862 174.700 0.168 0.000 1.166 184 T CA -1.086 61.149 62.100 0.224 0.000 1.007 184 T CB 1.301 70.256 68.868 0.144 0.000 1.253 184 T HN 0.587 nan 8.240 nan 0.000 0.511 185 N N 0.929 119.710 118.700 0.135 0.000 2.571 185 N HA -0.004 4.737 4.740 0.001 0.000 0.189 185 N C 0.648 176.221 175.510 0.106 0.000 1.154 185 N CA 0.817 53.932 53.050 0.108 0.000 0.907 185 N CB -0.232 38.316 38.487 0.101 0.000 0.977 185 N HN 0.747 nan 8.380 nan 0.000 0.449 186 D N -1.254 119.215 120.400 0.116 0.000 2.340 186 D HA -0.014 4.627 4.640 0.001 0.000 0.220 186 D C 0.708 177.124 176.300 0.194 0.000 1.039 186 D CA 0.322 54.418 54.000 0.160 0.000 0.866 186 D CB 0.077 40.972 40.800 0.158 0.000 0.913 186 D HN 0.190 nan 8.370 nan 0.000 0.523 187 Q N -0.097 119.759 119.800 0.093 0.000 2.239 187 Q HA 0.574 4.915 4.340 0.001 0.000 0.193 187 Q C -0.157 175.856 176.000 0.021 0.000 1.004 187 Q CA -1.103 54.708 55.803 0.014 0.000 1.040 187 Q CB 2.157 30.889 28.738 -0.011 0.000 1.149 187 Q HN 0.130 nan 8.270 nan 0.000 0.535 188 V N -2.474 117.421 119.914 -0.032 0.000 3.040 188 V HA 0.349 4.470 4.120 0.001 0.000 0.312 188 V C 0.180 176.228 176.094 -0.076 0.000 1.115 188 V CA -0.752 61.534 62.300 -0.024 0.000 0.998 188 V CB 1.278 33.108 31.823 0.011 0.000 1.042 188 V HN 0.785 nan 8.190 nan 0.000 0.433 189 L N 0.842 122.026 121.223 -0.065 0.000 2.127 189 L HA 0.258 4.599 4.340 0.001 0.000 0.203 189 L C 1.280 178.108 176.870 -0.070 0.000 1.080 189 L CA 1.911 56.702 54.840 -0.081 0.000 0.768 189 L CB 0.251 42.276 42.059 -0.056 0.000 0.924 189 L HN 0.981 nan 8.230 nan 0.000 0.444 190 T N -1.228 113.293 114.554 -0.056 0.000 2.933 190 T HA 0.198 4.549 4.350 0.001 0.000 0.305 190 T C -1.383 173.292 174.700 -0.042 0.000 1.092 190 T CA -0.928 61.131 62.100 -0.069 0.000 1.008 190 T CB 1.114 69.940 68.868 -0.070 0.000 1.102 190 T HN -0.093 nan 8.240 nan 0.000 0.469 191 D N 2.508 122.880 120.400 -0.047 0.000 2.570 191 D HA 0.309 4.949 4.640 0.001 0.000 0.243 191 D C -0.040 176.261 176.300 0.002 0.000 1.171 191 D CA 0.729 54.713 54.000 -0.026 0.000 0.879 191 D CB 0.544 41.327 40.800 -0.028 0.000 1.143 191 D HN 0.338 nan 8.370 nan 0.000 0.511 192 V N 3.219 123.147 119.914 0.022 0.000 3.216 192 V HA 0.254 4.374 4.120 0.001 0.000 0.302 192 V C -1.210 174.944 176.094 0.100 0.000 1.286 192 V CA -1.188 61.152 62.300 0.067 0.000 1.048 192 V CB 1.920 33.786 31.823 0.072 0.000 1.081 192 V HN 0.522 nan 8.190 nan 0.000 0.442 193 Y N 4.692 125.014 120.300 0.036 0.000 2.987 193 Y HA 0.220 4.770 4.550 0.001 0.000 0.339 193 Y C -0.180 175.781 175.900 0.102 0.000 1.272 193 Y CA 1.337 59.465 58.100 0.048 0.000 1.562 193 Y CB 0.057 38.526 38.460 0.015 0.000 1.253 193 Y HN 0.822 nan 8.280 nan 0.000 0.604 194 H N 4.798 123.197 119.070 -1.118 0.000 3.079 194 H HA 0.111 4.668 4.556 0.001 0.000 0.356 194 H C 0.330 175.119 175.328 -0.898 0.000 1.221 194 H CA -0.027 55.498 56.048 -0.872 0.000 1.185 194 H CB 1.585 31.143 29.762 -0.340 0.000 1.882 194 H HN 0.863 nan 8.280 nan 0.000 0.543 195 E N 1.568 121.443 120.200 -0.542 0.000 2.153 195 E HA -0.142 4.208 4.350 0.001 0.000 0.194 195 E C -0.033 176.579 176.600 0.020 0.000 0.988 195 E CA 0.947 57.243 56.400 -0.174 0.000 0.811 195 E CB 0.289 29.938 29.700 -0.086 0.000 0.746 195 E HN 0.292 nan 8.360 nan 0.000 0.466 196 D N 0.355 120.916 120.400 0.269 0.000 2.274 196 D HA 0.030 4.671 4.640 0.001 0.000 0.239 196 D C 0.581 176.846 176.300 -0.057 0.000 1.104 196 D CA -0.477 53.562 54.000 0.065 0.000 0.840 196 D CB 1.600 42.402 40.800 0.004 0.000 1.100 196 D HN 0.018 nan 8.370 nan 0.000 0.477 197 L N 4.578 125.763 121.223 -0.063 0.000 2.275 197 L HA -0.012 4.329 4.340 0.001 0.000 0.215 197 L C 2.350 179.164 176.870 -0.092 0.000 1.119 197 L CA 1.057 55.853 54.840 -0.074 0.000 0.790 197 L CB -0.388 41.644 42.059 -0.045 0.000 0.919 197 L HN 0.422 nan 8.230 nan 0.000 0.443 198 R N -0.926 119.510 120.500 -0.107 0.000 2.075 198 R HA -0.003 4.337 4.340 0.001 0.000 0.226 198 R C 2.076 178.285 176.300 -0.153 0.000 1.114 198 R CA 0.607 56.645 56.100 -0.103 0.000 0.972 198 R CB -0.300 29.948 30.300 -0.086 0.000 0.869 198 R HN 0.221 nan 8.270 nan 0.000 0.437 199 R N 0.753 121.093 120.500 -0.267 0.000 2.316 199 R HA 0.084 4.425 4.340 0.001 0.000 0.202 199 R C 1.685 177.727 176.300 -0.430 0.000 1.029 199 R CA 0.631 56.475 56.100 -0.427 0.000 1.018 199 R CB 0.033 29.895 30.300 -0.731 0.000 0.888 199 R HN 0.166 nan 8.270 nan 0.000 0.471 200 A N 0.532 123.195 122.820 -0.261 0.000 2.235 200 A HA 0.037 4.358 4.320 0.001 0.000 0.208 200 A C 0.210 177.749 177.584 -0.075 0.000 1.172 200 A CA 0.415 52.385 52.037 -0.112 0.000 0.786 200 A CB 0.078 19.033 19.000 -0.075 0.000 0.804 200 A HN -0.019 nan 8.150 nan 0.000 0.479 201 R N 0.001 120.447 120.500 -0.089 0.000 2.604 201 R HA 0.345 4.685 4.340 0.001 0.000 0.287 201 R C 0.009 176.277 176.300 -0.053 0.000 0.970 201 R CA -0.477 55.589 56.100 -0.057 0.000 0.946 201 R CB 0.576 30.849 30.300 -0.045 0.000 1.127 201 R HN 0.168 nan 8.270 nan 0.000 0.473 202 S N 1.133 116.805 115.700 -0.047 0.000 2.737 202 S HA -0.005 4.466 4.470 0.001 0.000 0.315 202 S C 1.335 175.930 174.600 -0.008 0.000 1.236 202 S CA 0.277 58.450 58.200 -0.045 0.000 1.093 202 S CB 0.212 63.365 63.200 -0.079 0.000 0.832 202 S HN 0.631 nan 8.310 nan 0.000 0.507 203 A N 4.282 127.072 122.820 -0.050 0.000 2.119 203 A HA 0.011 4.332 4.320 0.001 0.000 0.217 203 A C 2.177 179.780 177.584 0.031 0.000 1.153 203 A CA 1.485 53.504 52.037 -0.031 0.000 0.692 203 A CB -0.844 18.075 19.000 -0.135 0.000 0.799 203 A HN 1.020 nan 8.150 nan 0.000 0.458 204 T N -5.078 109.493 114.554 0.028 0.000 3.100 204 T HA 0.072 4.422 4.350 0.001 0.000 0.253 204 T C 1.181 175.986 174.700 0.177 0.000 1.118 204 T CA 1.310 63.485 62.100 0.125 0.000 1.058 204 T CB -0.278 68.660 68.868 0.118 0.000 0.953 204 T HN 0.528 nan 8.240 nan 0.000 0.515 205 H N -0.189 118.892 119.070 0.017 0.000 3.241 205 H HA 0.533 5.090 4.556 0.001 0.000 0.260 205 H C 0.074 175.417 175.328 0.024 0.000 1.084 205 H CA -0.328 55.732 56.048 0.020 0.000 1.203 205 H CB 1.042 30.807 29.762 0.005 0.000 1.524 205 H HN 0.238 nan 8.280 nan 0.000 0.521 206 S N 0.161 115.939 115.700 0.129 0.000 2.599 206 S HA 0.354 4.824 4.470 0.001 0.000 0.287 206 S C -0.756 173.888 174.600 0.074 0.000 1.105 206 S CA -0.991 57.259 58.200 0.083 0.000 0.899 206 S CB 2.449 65.686 63.200 0.062 0.000 1.100 206 S HN 0.163 nan 8.310 nan 0.000 0.482 207 Q N 1.239 121.074 119.800 0.060 0.000 2.296 207 Q HA 0.438 4.779 4.340 0.001 0.000 0.262 207 Q C -0.850 175.180 176.000 0.049 0.000 0.981 207 Q CA 0.408 56.247 55.803 0.060 0.000 0.905 207 Q CB 0.531 29.302 28.738 0.055 0.000 1.186 207 Q HN 0.480 nan 8.270 nan 0.000 0.399 208 I N 4.784 125.384 120.570 0.051 0.000 2.439 208 I HA 0.317 4.488 4.170 0.001 0.000 0.283 208 I C -2.439 173.696 176.117 0.031 0.000 1.023 208 I CA -2.477 58.838 61.300 0.025 0.000 1.100 208 I CB 1.828 39.833 38.000 0.008 0.000 1.238 208 I HN 0.284 nan 8.210 nan 0.000 0.445 209 P HA 0.282 nan 4.420 nan 0.000 0.278 209 P C -0.500 176.798 177.300 -0.002 0.000 1.238 209 P CA -0.082 63.035 63.100 0.029 0.000 0.794 209 P CB 1.153 32.829 31.700 -0.040 0.000 0.955 210 T N 1.174 115.750 114.554 0.036 0.000 2.932 210 T HA 0.295 4.646 4.350 0.001 0.000 0.318 210 T C -1.211 173.517 174.700 0.047 0.000 1.265 210 T CA -0.864 61.240 62.100 0.006 0.000 1.036 210 T CB 0.785 69.641 68.868 -0.020 0.000 1.209 210 T HN 0.143 nan 8.240 nan 0.000 0.484 211 K N 2.015 122.427 120.400 0.020 0.000 2.322 211 K HA 0.514 4.835 4.320 0.001 0.000 0.283 211 K C -0.142 176.484 176.600 0.043 0.000 1.042 211 K CA -0.235 56.077 56.287 0.042 0.000 0.958 211 K CB 1.110 33.621 32.500 0.018 0.000 0.984 211 K HN 0.494 nan 8.250 nan 0.000 0.473 212 T N 0.054 114.648 114.554 0.066 0.000 2.912 212 T HA 0.423 4.773 4.350 0.001 0.000 0.299 212 T C 0.498 175.225 174.700 0.045 0.000 1.052 212 T CA -0.774 61.351 62.100 0.043 0.000 0.996 212 T CB 1.420 70.311 68.868 0.039 0.000 1.070 212 T HN 0.587 nan 8.240 nan 0.000 0.465 213 G N 1.594 110.413 108.800 0.031 0.000 3.371 213 G HA2 0.436 4.396 3.960 0.001 0.000 0.248 213 G HA3 0.436 4.396 3.960 0.001 0.000 0.248 213 G C 1.293 176.206 174.900 0.022 0.000 1.161 213 G CA 0.391 45.508 45.100 0.028 0.000 0.796 213 G HN 0.975 nan 8.290 nan 0.000 0.539 214 A N 0.641 123.473 122.820 0.021 0.000 2.014 214 A HA 0.378 4.699 4.320 0.001 0.000 0.218 214 A C 2.628 180.211 177.584 -0.001 0.000 1.163 214 A CA 1.796 53.840 52.037 0.012 0.000 0.652 214 A CB -0.273 18.735 19.000 0.013 0.000 0.808 214 A HN 0.544 nan 8.150 nan 0.000 0.449 215 A N 0.134 122.954 122.820 -0.000 0.000 1.841 215 A HA 0.223 4.544 4.320 0.001 0.000 0.214 215 A C 2.517 180.098 177.584 -0.005 0.000 1.195 215 A CA 1.862 53.893 52.037 -0.010 0.000 0.611 215 A CB -1.189 17.807 19.000 -0.006 0.000 0.835 215 A HN 1.055 nan 8.150 nan 0.000 0.443 216 A N -0.113 122.711 122.820 0.006 0.000 1.978 216 A HA 0.110 4.431 4.320 0.001 0.000 0.220 216 A C 2.358 179.944 177.584 0.003 0.000 1.170 216 A CA 2.068 54.108 52.037 0.006 0.000 0.636 216 A CB -0.940 18.068 19.000 0.014 0.000 0.810 216 A HN 1.171 nan 8.150 nan 0.000 0.448 217 A N -0.634 122.189 122.820 0.005 0.000 2.172 217 A HA 0.126 4.447 4.320 0.001 0.000 0.216 217 A C 1.967 179.550 177.584 -0.002 0.000 1.154 217 A CA 1.359 53.399 52.037 0.006 0.000 0.701 217 A CB -0.625 18.384 19.000 0.014 0.000 0.789 217 A HN 0.380 nan 8.150 nan 0.000 0.465 218 V N -0.303 119.604 119.914 -0.011 0.000 2.626 218 V HA -0.148 3.973 4.120 0.001 0.000 0.252 218 V C 2.743 178.824 176.094 -0.021 0.000 1.067 218 V CA 1.543 63.831 62.300 -0.021 0.000 1.081 218 V CB -1.264 30.538 31.823 -0.035 0.000 0.686 218 V HN 0.593 nan 8.190 nan 0.000 0.468 219 G N 0.393 109.183 108.800 -0.016 0.000 2.446 219 G HA2 -0.245 3.716 3.960 0.001 0.000 0.217 219 G HA3 -0.245 3.716 3.960 0.001 0.000 0.217 219 G C 1.546 176.438 174.900 -0.013 0.000 1.168 219 G CA 0.984 46.075 45.100 -0.015 0.000 0.771 219 G HN 0.483 nan 8.290 nan 0.000 0.551 220 L N 0.565 121.783 121.223 -0.009 0.000 2.189 220 L HA -0.129 4.211 4.340 0.001 0.000 0.214 220 L C 2.872 179.733 176.870 -0.015 0.000 1.097 220 L CA 1.346 56.181 54.840 -0.009 0.000 0.764 220 L CB -0.390 41.667 42.059 -0.003 0.000 0.900 220 L HN 0.353 nan 8.230 nan 0.000 0.436 221 V N -4.442 115.462 119.914 -0.016 0.000 3.048 221 V HA 0.131 4.252 4.120 0.001 0.000 0.241 221 V C 0.981 177.059 176.094 -0.028 0.000 1.129 221 V CA -0.017 62.270 62.300 -0.020 0.000 1.128 221 V CB 0.033 31.848 31.823 -0.014 0.000 0.849 221 V HN 0.136 nan 8.190 nan 0.000 0.475 222 L N 1.781 122.986 121.223 -0.030 0.000 2.356 222 L HA 0.452 4.793 4.340 0.001 0.000 0.264 222 L C -1.897 174.954 176.870 -0.031 0.000 1.029 222 L CA -1.537 53.282 54.840 -0.036 0.000 0.897 222 L CB 1.813 43.844 42.059 -0.045 0.000 1.256 222 L HN 0.049 nan 8.230 nan 0.000 0.444 223 P HA -0.214 nan 4.420 nan 0.000 0.216 223 P C 1.141 178.428 177.300 -0.022 0.000 1.150 223 P CA 0.969 64.056 63.100 -0.021 0.000 0.837 223 P CB 0.128 31.817 31.700 -0.019 0.000 0.786 224 E N -0.174 120.010 120.200 -0.027 0.000 2.533 224 E HA -0.123 4.228 4.350 0.001 0.000 0.203 224 E C 1.139 177.720 176.600 -0.031 0.000 1.101 224 E CA 0.791 57.174 56.400 -0.027 0.000 0.894 224 E CB -0.859 28.822 29.700 -0.031 0.000 0.843 224 E HN 0.344 nan 8.360 nan 0.000 0.552 225 L N -0.035 121.169 121.223 -0.032 0.000 3.086 225 L HA 0.198 4.539 4.340 0.001 0.000 0.274 225 L C 0.333 177.189 176.870 -0.024 0.000 1.184 225 L CA -0.527 54.292 54.840 -0.035 0.000 1.002 225 L CB 0.333 42.363 42.059 -0.049 0.000 1.383 225 L HN -0.052 nan 8.230 nan 0.000 0.582 226 N N 0.506 119.195 118.700 -0.018 0.000 2.294 226 N HA 0.128 4.868 4.740 0.001 0.000 0.263 226 N C 1.251 176.757 175.510 -0.006 0.000 1.281 226 N CA 1.751 54.794 53.050 -0.011 0.000 0.846 226 N CB 0.536 39.018 38.487 -0.008 0.000 1.061 226 N HN 0.323 nan 8.380 nan 0.000 0.478 227 G N 2.505 111.304 108.800 -0.002 0.000 2.225 227 G HA2 -0.334 3.627 3.960 0.001 0.000 0.254 227 G HA3 -0.334 3.627 3.960 0.001 0.000 0.254 227 G C 0.910 175.813 174.900 0.005 0.000 0.988 227 G CA 0.639 45.741 45.100 0.003 0.000 0.625 227 G HN 0.624 nan 8.290 nan 0.000 0.527 228 K N -0.518 119.882 120.400 0.000 0.000 2.356 228 K HA 0.450 4.771 4.320 0.001 0.000 0.195 228 K C 0.863 177.466 176.600 0.006 0.000 1.037 228 K CA 0.199 56.488 56.287 0.003 0.000 1.014 228 K CB 0.352 32.848 32.500 -0.006 0.000 0.815 228 K HN 0.379 nan 8.250 nan 0.000 0.507 229 L N 0.554 121.776 121.223 -0.001 0.000 2.333 229 L HA 0.425 4.766 4.340 0.001 0.000 0.269 229 L C -0.833 176.043 176.870 0.010 0.000 1.010 229 L CA -0.888 53.952 54.840 0.001 0.000 0.818 229 L CB 1.679 43.728 42.059 -0.018 0.000 1.306 229 L HN -0.078 nan 8.230 nan 0.000 0.430 230 D N -0.282 120.127 120.400 0.016 0.000 2.671 230 D HA 0.772 5.413 4.640 0.001 0.000 0.273 230 D C -0.717 175.599 176.300 0.027 0.000 1.264 230 D CA 0.333 54.350 54.000 0.028 0.000 0.788 230 D CB 2.331 43.157 40.800 0.042 0.000 1.324 230 D HN 0.714 nan 8.370 nan 0.000 0.424 231 G N -0.809 108.022 108.800 0.052 0.000 2.392 231 G HA2 0.536 4.497 3.960 0.001 0.000 0.260 231 G HA3 0.536 4.497 3.960 0.001 0.000 0.260 231 G C -1.842 173.150 174.900 0.153 0.000 1.226 231 G CA 0.103 45.223 45.100 0.033 0.000 0.913 231 G HN 0.968 nan 8.290 nan 0.000 0.483 232 Y N -3.006 117.303 120.300 0.016 0.000 2.930 232 Y HA 0.855 5.406 4.550 0.001 0.000 0.336 232 Y C -0.515 175.400 175.900 0.025 0.000 1.416 232 Y CA -1.086 57.022 58.100 0.014 0.000 1.091 232 Y CB 0.762 39.226 38.460 0.007 0.000 1.631 232 Y HN 1.687 nan 8.280 nan 0.000 0.436 233 A N 0.661 123.643 122.820 0.269 0.000 2.454 233 A HA 0.818 5.138 4.320 0.001 0.000 0.302 233 A C -2.060 175.661 177.584 0.228 0.000 1.079 233 A CA -0.762 51.366 52.037 0.151 0.000 0.731 233 A CB 1.330 20.382 19.000 0.087 0.000 1.299 233 A HN 0.577 nan 8.150 nan 0.000 0.413 234 I N 2.228 122.892 120.570 0.156 0.000 2.382 234 I HA 0.368 4.539 4.170 0.001 0.000 0.285 234 I C 0.056 176.244 176.117 0.118 0.000 1.007 234 I CA -0.320 61.064 61.300 0.139 0.000 1.142 234 I CB 1.488 39.566 38.000 0.129 0.000 1.289 234 I HN 0.486 nan 8.210 nan 0.000 0.453 235 R N 5.399 125.958 120.500 0.099 0.000 2.389 235 R HA 0.545 4.885 4.340 0.001 0.000 0.295 235 R C -0.271 176.100 176.300 0.118 0.000 1.075 235 R CA -0.342 55.827 56.100 0.115 0.000 1.005 235 R CB 1.011 31.363 30.300 0.086 0.000 0.987 235 R HN 0.519 nan 8.270 nan 0.000 0.452 236 V N 0.393 120.381 119.914 0.123 0.000 3.113 236 V HA 0.601 4.721 4.120 0.001 0.000 0.316 236 V C -2.447 173.735 176.094 0.147 0.000 1.125 236 V CA -2.765 59.599 62.300 0.107 0.000 1.026 236 V CB 2.316 34.177 31.823 0.065 0.000 1.080 236 V HN 0.459 nan 8.190 nan 0.000 0.444 237 P HA 0.279 nan 4.420 nan 0.000 0.230 237 P C -0.435 176.906 177.300 0.068 0.000 1.791 237 P CA 0.328 63.583 63.100 0.258 0.000 1.020 237 P CB -0.618 31.184 31.700 0.171 0.000 1.977 238 T N -2.425 111.970 114.554 -0.266 0.000 2.912 238 T HA 0.392 4.742 4.350 0.001 0.000 0.299 238 T C 0.666 174.798 174.700 -0.948 0.000 1.052 238 T CA -0.749 61.105 62.100 -0.409 0.000 0.996 238 T CB 1.385 70.121 68.868 -0.220 0.000 1.070 238 T HN 0.004 nan 8.240 nan 0.000 0.465 239 I N 0.909 121.084 120.570 -0.657 0.000 2.546 239 I HA 0.113 4.284 4.170 0.001 0.000 0.255 239 I C 0.303 176.215 176.117 -0.341 0.000 1.163 239 I CA 1.010 61.983 61.300 -0.544 0.000 1.457 239 I CB -0.005 37.901 38.000 -0.157 0.000 1.092 239 I HN 0.744 nan 8.210 nan 0.000 0.434 240 N N -1.228 117.300 118.700 -0.287 0.000 2.961 240 N HA 0.385 5.125 4.740 0.001 0.000 0.245 240 N C -1.573 173.825 175.510 -0.188 0.000 1.404 240 N CA 0.220 53.151 53.050 -0.198 0.000 0.880 240 N CB 1.674 40.065 38.487 -0.160 0.000 1.461 240 N HN -0.175 nan 8.380 nan 0.000 0.510 241 V N -0.189 119.613 119.914 -0.187 0.000 3.424 241 V HA -0.073 4.048 4.120 0.001 0.000 0.491 241 V C -0.763 175.165 176.094 -0.277 0.000 0.682 241 V CA 0.239 62.430 62.300 -0.181 0.000 2.038 241 V CB -1.552 30.236 31.823 -0.058 0.000 2.479 241 V HN 0.762 nan 8.190 nan 0.000 0.504 242 S N 3.688 119.104 115.700 -0.474 0.000 2.661 242 S HA 0.911 5.382 4.470 0.001 0.000 0.285 242 S C -0.538 173.873 174.600 -0.315 0.000 1.138 242 S CA -0.637 57.225 58.200 -0.564 0.000 0.855 242 S CB 2.708 65.198 63.200 -1.184 0.000 1.136 242 S HN 0.944 nan 8.310 nan 0.000 0.484 243 I N 1.453 121.937 120.570 -0.144 0.000 2.545 243 I HA 0.513 4.683 4.170 0.001 0.000 0.292 243 I C -1.397 174.732 176.117 0.019 0.000 1.040 243 I CA -0.823 60.380 61.300 -0.160 0.000 1.068 243 I CB 1.467 39.108 38.000 -0.599 0.000 1.251 243 I HN 0.355 nan 8.210 nan 0.000 0.424 244 V N 6.317 126.259 119.914 0.046 0.000 2.406 244 V HA 0.260 4.381 4.120 0.001 0.000 0.272 244 V C -0.288 175.726 176.094 -0.134 0.000 1.043 244 V CA -0.268 62.017 62.300 -0.025 0.000 0.915 244 V CB 1.242 33.020 31.823 -0.075 0.000 0.988 244 V HN 0.588 nan 8.190 nan 0.000 0.466 245 D N 5.252 125.579 120.400 -0.121 0.000 2.441 245 D HA 0.326 4.967 4.640 0.001 0.000 0.231 245 D C -1.090 175.165 176.300 -0.075 0.000 1.073 245 D CA -0.430 53.496 54.000 -0.124 0.000 0.850 245 D CB 1.692 42.411 40.800 -0.136 0.000 1.062 245 D HN 0.368 nan 8.370 nan 0.000 0.524 246 L N 3.001 124.210 121.223 -0.024 0.000 2.305 246 L HA 0.477 4.817 4.340 0.001 0.000 0.284 246 L C -0.830 176.104 176.870 0.106 0.000 1.013 246 L CA -0.260 54.603 54.840 0.039 0.000 0.819 246 L CB 1.676 43.777 42.059 0.069 0.000 1.227 246 L HN 0.126 nan 8.230 nan 0.000 0.417 247 S N 5.039 120.788 115.700 0.082 0.000 2.578 247 S HA 0.851 5.322 4.470 0.001 0.000 0.283 247 S C -0.828 173.895 174.600 0.204 0.000 1.195 247 S CA -0.274 57.971 58.200 0.074 0.000 1.050 247 S CB 0.916 64.118 63.200 0.004 0.000 1.012 247 S HN 0.568 nan 8.310 nan 0.000 0.511 248 F N -0.193 119.751 119.950 -0.009 0.000 2.719 248 F HA 0.594 5.122 4.527 0.001 0.000 0.309 248 F C -1.757 174.042 175.800 -0.002 0.000 1.138 248 F CA -1.333 56.663 58.000 -0.006 0.000 0.943 248 F CB 0.729 39.725 39.000 -0.007 0.000 1.304 248 F HN 0.273 nan 8.300 nan 0.000 0.445 249 I N 3.085 123.736 120.570 0.136 0.000 2.312 249 I HA 0.505 4.675 4.170 0.001 0.000 0.291 249 I C 0.549 176.772 176.117 0.177 0.000 1.031 249 I CA -0.553 60.766 61.300 0.032 0.000 1.293 249 I CB 0.873 38.905 38.000 0.053 0.000 1.403 249 I HN 0.915 nan 8.210 nan 0.000 0.484 250 A N 6.776 129.622 122.820 0.044 0.000 2.371 250 A HA 0.266 4.586 4.320 0.001 0.000 0.257 250 A C 1.064 178.708 177.584 0.101 0.000 1.089 250 A CA -0.342 51.800 52.037 0.176 0.000 0.794 250 A CB 0.451 19.508 19.000 0.095 0.000 1.029 250 A HN 0.779 nan 8.150 nan 0.000 0.488 251 K N -0.003 120.460 120.400 0.104 0.000 2.486 251 K HA -0.010 4.311 4.320 0.001 0.000 0.194 251 K C 0.575 177.198 176.600 0.039 0.000 1.033 251 K CA 0.918 57.240 56.287 0.058 0.000 1.004 251 K CB -0.022 32.507 32.500 0.048 0.000 0.798 251 K HN 0.786 nan 8.250 nan 0.000 0.495 252 R N -0.597 119.928 120.500 0.042 0.000 2.764 252 R HA 0.257 4.598 4.340 0.001 0.000 0.270 252 R C -1.558 174.754 176.300 0.019 0.000 1.014 252 R CA -0.995 55.121 56.100 0.025 0.000 0.904 252 R CB 0.584 30.898 30.300 0.024 0.000 1.236 252 R HN -0.288 nan 8.270 nan 0.000 0.466 253 D N 0.664 121.070 120.400 0.010 0.000 2.506 253 D HA 0.195 4.836 4.640 0.001 0.000 0.234 253 D C -0.392 175.914 176.300 0.010 0.000 1.143 253 D CA 1.102 55.104 54.000 0.004 0.000 0.871 253 D CB 1.332 42.134 40.800 0.003 0.000 1.190 253 D HN 0.518 nan 8.370 nan 0.000 0.459 254 T N -0.480 114.077 114.554 0.004 0.000 2.648 254 T HA 0.640 4.991 4.350 0.001 0.000 0.304 254 T C -1.293 173.412 174.700 0.009 0.000 1.312 254 T CA -0.497 61.611 62.100 0.014 0.000 1.023 254 T CB 1.213 70.099 68.868 0.030 0.000 1.612 254 T HN 0.428 nan 8.240 nan 0.000 0.487 255 T N -0.884 113.683 114.554 0.021 0.000 2.896 255 T HA 0.738 5.089 4.350 0.001 0.000 0.297 255 T C 1.428 176.154 174.700 0.042 0.000 1.108 255 T CA -0.016 62.099 62.100 0.024 0.000 1.004 255 T CB 1.229 70.112 68.868 0.026 0.000 1.159 255 T HN 0.826 nan 8.240 nan 0.000 0.499 256 A N 1.453 124.299 122.820 0.044 0.000 1.884 256 A HA 0.061 4.381 4.320 0.001 0.000 0.219 256 A C 2.576 180.217 177.584 0.095 0.000 1.197 256 A CA 2.618 54.697 52.037 0.070 0.000 0.637 256 A CB -1.584 17.449 19.000 0.055 0.000 0.827 256 A HN 1.491 nan 8.150 nan 0.000 0.450 257 A N -1.056 121.810 122.820 0.076 0.000 1.933 257 A HA -0.181 4.140 4.320 0.001 0.000 0.218 257 A C 2.077 179.710 177.584 0.080 0.000 1.175 257 A CA 1.820 53.907 52.037 0.083 0.000 0.628 257 A CB -0.475 18.561 19.000 0.061 0.000 0.814 257 A HN 0.688 nan 8.150 nan 0.000 0.444 258 E N -0.266 119.971 120.200 0.062 0.000 2.046 258 E HA -0.095 4.256 4.350 0.001 0.000 0.190 258 E C 1.986 178.616 176.600 0.051 0.000 0.982 258 E CA 1.154 57.582 56.400 0.046 0.000 0.800 258 E CB -0.093 29.628 29.700 0.036 0.000 0.756 258 E HN 0.305 nan 8.360 nan 0.000 0.449 259 V N 2.423 122.382 119.914 0.075 0.000 2.278 259 V HA -0.344 3.777 4.120 0.001 0.000 0.251 259 V C 2.083 178.211 176.094 0.057 0.000 1.062 259 V CA 2.127 64.477 62.300 0.082 0.000 1.038 259 V CB -0.664 31.248 31.823 0.149 0.000 0.646 259 V HN 0.323 nan 8.190 nan 0.000 0.447 260 N N 0.321 119.120 118.700 0.165 0.000 2.084 260 N HA -0.112 4.629 4.740 0.001 0.000 0.190 260 N C 1.911 177.508 175.510 0.144 0.000 1.030 260 N CA 1.699 54.919 53.050 0.284 0.000 0.849 260 N CB -0.660 38.063 38.487 0.394 0.000 1.012 260 N HN 0.500 nan 8.380 nan 0.000 0.423 261 A N 1.444 124.306 122.820 0.070 0.000 1.908 261 A HA -0.113 4.207 4.320 0.001 0.000 0.218 261 A C 2.362 179.904 177.584 -0.070 0.000 1.181 261 A CA 1.085 53.115 52.037 -0.011 0.000 0.627 261 A CB -0.796 18.205 19.000 0.001 0.000 0.818 261 A HN 0.230 nan 8.150 nan 0.000 0.445 262 I N -0.793 119.741 120.570 -0.059 0.000 2.226 262 I HA -0.288 3.883 4.170 0.001 0.000 0.245 262 I C 2.607 178.636 176.117 -0.147 0.000 1.100 262 I CA 1.269 62.516 61.300 -0.089 0.000 1.374 262 I CB -0.254 37.704 38.000 -0.070 0.000 1.057 262 I HN 0.287 nan 8.210 nan 0.000 0.413 263 M N 0.035 119.505 119.600 -0.217 0.000 2.200 263 M HA -0.170 4.311 4.480 0.001 0.000 0.265 263 M C 2.269 178.456 176.300 -0.188 0.000 1.066 263 M CA 1.510 56.625 55.300 -0.308 0.000 1.127 263 M CB -1.066 31.031 32.600 -0.839 0.000 1.379 263 M HN 0.168 nan 8.290 nan 0.000 0.420 264 K N 0.410 120.617 120.400 -0.322 0.000 2.026 264 K HA -0.234 4.086 4.320 0.001 0.000 0.208 264 K C 1.972 178.393 176.600 -0.299 0.000 1.048 264 K CA 1.736 57.634 56.287 -0.649 0.000 0.929 264 K CB 0.042 32.028 32.500 -0.858 0.000 0.713 264 K HN 0.045 nan 8.250 nan 0.000 0.439 265 E N 0.579 120.658 120.200 -0.202 0.000 2.031 265 E HA -0.154 4.197 4.350 0.001 0.000 0.193 265 E C 1.676 178.220 176.600 -0.093 0.000 0.994 265 E CA 1.741 58.066 56.400 -0.124 0.000 0.800 265 E CB -0.387 29.256 29.700 -0.095 0.000 0.752 265 E HN 0.383 nan 8.360 nan 0.000 0.447 266 A N 0.291 123.055 122.820 -0.094 0.000 1.917 266 A HA -0.255 4.066 4.320 0.001 0.000 0.219 266 A C 2.437 179.999 177.584 -0.037 0.000 1.182 266 A CA 2.876 54.874 52.037 -0.066 0.000 0.633 266 A CB -1.202 17.750 19.000 -0.080 0.000 0.819 266 A HN 0.452 nan 8.150 nan 0.000 0.448 267 S N -0.473 115.208 115.700 -0.030 0.000 2.402 267 S HA -0.128 4.343 4.470 0.001 0.000 0.229 267 S C 1.534 176.141 174.600 0.012 0.000 1.021 267 S CA 1.382 59.597 58.200 0.026 0.000 0.974 267 S CB -0.387 62.871 63.200 0.098 0.000 0.800 267 S HN 0.671 nan 8.310 nan 0.000 0.484 268 E N 0.736 120.919 120.200 -0.030 0.000 2.442 268 E HA 0.183 4.534 4.350 0.001 0.000 0.195 268 E C 1.493 178.083 176.600 -0.016 0.000 1.030 268 E CA 0.421 56.807 56.400 -0.024 0.000 0.869 268 E CB 0.163 29.832 29.700 -0.052 0.000 0.857 268 E HN 0.706 nan 8.360 nan 0.000 0.505 269 G N 0.630 109.419 108.800 -0.019 0.000 2.694 269 G HA2 0.254 4.215 3.960 0.001 0.000 0.212 269 G HA3 0.254 4.215 3.960 0.001 0.000 0.212 269 G C 1.304 176.200 174.900 -0.007 0.000 2.030 269 G CA 0.347 45.438 45.100 -0.016 0.000 0.731 269 G HN 0.177 nan 8.290 nan 0.000 0.795 270 A N -0.067 122.745 122.820 -0.014 0.000 1.883 270 A HA 0.111 4.432 4.320 0.001 0.000 0.217 270 A C 2.087 179.673 177.584 0.003 0.000 1.186 270 A CA 1.332 53.363 52.037 -0.010 0.000 0.624 270 A CB -0.566 18.421 19.000 -0.023 0.000 0.822 270 A HN 0.316 nan 8.150 nan 0.000 0.444 271 L N -0.645 120.581 121.223 0.006 0.000 2.741 271 L HA 0.157 4.498 4.340 0.001 0.000 0.237 271 L C 0.691 177.586 176.870 0.042 0.000 1.178 271 L CA -0.338 54.516 54.840 0.023 0.000 0.973 271 L CB -0.108 41.960 42.059 0.016 0.000 1.255 271 L HN 0.247 nan 8.230 nan 0.000 0.498 272 K N 0.811 121.233 120.400 0.036 0.000 2.511 272 K HA 0.154 4.474 4.320 0.001 0.000 0.280 272 K C 1.284 177.920 176.600 0.059 0.000 1.008 272 K CA 1.167 57.482 56.287 0.046 0.000 1.050 272 K CB 0.356 32.875 32.500 0.033 0.000 0.889 272 K HN 0.260 nan 8.250 nan 0.000 0.484 273 G N 3.766 112.608 108.800 0.071 0.000 2.812 273 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 273 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 273 G C 0.801 175.753 174.900 0.087 0.000 1.275 273 G CA 0.309 45.453 45.100 0.073 0.000 0.769 273 G HN 0.578 nan 8.290 nan 0.000 0.527 274 I N 0.821 121.444 120.570 0.089 0.000 2.286 274 I HA 0.310 4.481 4.170 0.001 0.000 0.245 274 I C 1.144 177.322 176.117 0.102 0.000 1.104 274 I CA 1.075 62.431 61.300 0.094 0.000 1.397 274 I CB -0.000 38.056 38.000 0.093 0.000 1.072 274 I HN 0.342 nan 8.210 nan 0.000 0.417 275 L N 0.405 121.688 121.223 0.100 0.000 2.333 275 L HA 0.768 5.109 4.340 0.001 0.000 0.280 275 L C 0.018 176.983 176.870 0.157 0.000 1.004 275 L CA -0.201 54.712 54.840 0.121 0.000 0.820 275 L CB 1.203 43.315 42.059 0.089 0.000 1.247 275 L HN 0.044 nan 8.230 nan 0.000 0.416 276 G N 2.831 111.758 108.800 0.211 0.000 2.667 276 G HA2 0.499 4.459 3.960 0.001 0.000 0.310 276 G HA3 0.499 4.459 3.960 0.001 0.000 0.310 276 G C -2.180 172.941 174.900 0.369 0.000 1.259 276 G CA -0.448 44.808 45.100 0.260 0.000 1.019 276 G HN 0.610 nan 8.290 nan 0.000 0.496 277 Y N 0.215 120.651 120.300 0.228 0.000 2.396 277 Y HA 0.541 5.092 4.550 0.001 0.000 0.332 277 Y C -0.964 175.087 175.900 0.251 0.000 1.034 277 Y CA -1.101 57.165 58.100 0.276 0.000 1.057 277 Y CB 2.064 40.654 38.460 0.217 0.000 1.220 277 Y HN 0.645 nan 8.280 nan 0.000 0.440 278 N N 3.656 122.276 118.700 -0.133 0.000 2.314 278 N HA 0.331 5.071 4.740 0.001 0.000 0.294 278 N C -0.596 174.780 175.510 -0.223 0.000 1.029 278 N CA -0.331 52.698 53.050 -0.035 0.000 0.845 278 N CB 1.756 40.362 38.487 0.198 0.000 1.321 278 N HN 0.802 nan 8.380 nan 0.000 0.481 279 E N 1.154 121.315 120.200 -0.065 0.000 2.562 279 E HA 0.337 4.688 4.350 0.001 0.000 0.214 279 E C -0.534 176.076 176.600 0.016 0.000 0.979 279 E CA -0.377 56.004 56.400 -0.031 0.000 1.002 279 E CB 0.754 30.492 29.700 0.063 0.000 1.048 279 E HN 0.636 nan 8.360 nan 0.000 0.488 280 A N 2.320 125.156 122.820 0.027 0.000 2.316 280 A HA 0.366 4.687 4.320 0.001 0.000 0.284 280 A C -2.255 175.340 177.584 0.019 0.000 1.115 280 A CA -1.363 50.683 52.037 0.015 0.000 0.812 280 A CB 0.083 19.078 19.000 -0.008 0.000 1.064 280 A HN -0.090 nan 8.150 nan 0.000 0.489 281 P HA 0.210 nan 4.420 nan 0.000 0.237 281 P C -0.727 176.566 177.300 -0.012 0.000 1.788 281 P CA 0.398 63.506 63.100 0.013 0.000 1.061 281 P CB -0.360 31.342 31.700 0.004 0.000 1.967 282 L N 1.740 122.958 121.223 -0.008 0.000 2.400 282 L HA 0.623 4.964 4.340 0.001 0.000 0.264 282 L C 1.064 177.882 176.870 -0.087 0.000 1.061 282 L CA -1.197 53.575 54.840 -0.112 0.000 0.799 282 L CB 1.462 43.354 42.059 -0.279 0.000 1.240 282 L HN 0.030 nan 8.230 nan 0.000 0.461 283 V N -2.836 116.951 119.914 -0.211 0.000 3.155 283 V HA 0.409 4.530 4.120 0.001 0.000 0.313 283 V C 0.875 176.714 176.094 -0.425 0.000 1.162 283 V CA -0.007 62.154 62.300 -0.231 0.000 1.048 283 V CB 1.438 33.185 31.823 -0.127 0.000 1.092 283 V HN 0.889 nan 8.190 nan 0.000 0.447 284 S N 0.499 115.923 115.700 -0.460 0.000 2.400 284 S HA -0.188 4.282 4.470 0.001 0.000 0.232 284 S C 1.696 176.172 174.600 -0.207 0.000 1.025 284 S CA 1.993 59.905 58.200 -0.480 0.000 0.993 284 S CB -0.876 62.221 63.200 -0.171 0.000 0.808 284 S HN 0.881 nan 8.310 nan 0.000 0.478 285 I N 1.854 122.306 120.570 -0.197 0.000 3.001 285 I HA -0.083 4.088 4.170 0.001 0.000 0.268 285 I C 0.979 176.964 176.117 -0.221 0.000 1.267 285 I CA 0.911 62.111 61.300 -0.167 0.000 1.472 285 I CB -0.141 37.771 38.000 -0.146 0.000 1.089 285 I HN 0.129 nan 8.210 nan 0.000 0.468 286 D N 0.474 120.660 120.400 -0.357 0.000 2.310 286 D HA -0.141 4.500 4.640 0.001 0.000 0.212 286 D C 1.364 177.272 176.300 -0.652 0.000 0.965 286 D CA 1.321 55.001 54.000 -0.533 0.000 0.879 286 D CB -0.025 40.357 40.800 -0.697 0.000 0.921 286 D HN 0.409 nan 8.370 nan 0.000 0.510 287 F N 0.030 119.842 119.950 -0.231 0.000 2.695 287 F HA 0.150 4.678 4.527 0.001 0.000 0.303 287 F C 0.824 176.601 175.800 -0.038 0.000 1.091 287 F CA -0.801 57.125 58.000 -0.124 0.000 1.300 287 F CB -0.375 38.536 39.000 -0.150 0.000 1.071 287 F HN -0.300 nan 8.300 nan 0.000 0.578 288 N N 0.386 119.109 118.700 0.039 0.000 2.454 288 N HA -0.063 4.677 4.740 0.001 0.000 0.260 288 N C 0.487 176.060 175.510 0.105 0.000 1.218 288 N CA 0.859 53.934 53.050 0.042 0.000 0.904 288 N CB -0.042 38.405 38.487 -0.065 0.000 1.065 288 N HN 0.275 nan 8.380 nan 0.000 0.462 289 H N 0.229 119.288 119.070 -0.020 0.000 3.109 289 H HA -0.213 4.343 4.556 0.001 0.000 0.245 289 H C -0.712 174.606 175.328 -0.017 0.000 1.187 289 H CA 0.890 56.770 56.048 -0.281 0.000 1.136 289 H CB -1.538 28.002 29.762 -0.369 0.000 1.243 289 H HN 0.575 nan 8.280 nan 0.000 0.328 290 N N 1.103 119.930 118.700 0.212 0.000 2.408 290 N HA 0.113 4.853 4.740 0.001 0.000 0.257 290 N C -1.664 174.077 175.510 0.385 0.000 1.064 290 N CA -1.344 51.871 53.050 0.275 0.000 0.952 290 N CB 1.206 39.868 38.487 0.291 0.000 1.093 290 N HN 0.165 nan 8.380 nan 0.000 0.490 291 P HA 0.049 nan 4.420 nan 0.000 0.245 291 P C -0.073 177.319 177.300 0.154 0.000 1.212 291 P CA 0.096 63.341 63.100 0.242 0.000 0.774 291 P CB 0.026 31.808 31.700 0.137 0.000 0.999 292 A N 0.295 123.233 122.820 0.197 0.000 2.445 292 A HA 0.255 4.575 4.320 0.001 0.000 0.242 292 A C 1.647 179.341 177.584 0.183 0.000 1.075 292 A CA 0.020 52.162 52.037 0.175 0.000 0.777 292 A CB 0.096 19.216 19.000 0.201 0.000 1.013 292 A HN 0.070 nan 8.150 nan 0.000 0.493 293 S N 0.132 115.917 115.700 0.143 0.000 2.406 293 S HA 0.062 4.532 4.470 0.001 0.000 0.228 293 S C 0.876 175.555 174.600 0.132 0.000 1.020 293 S CA 1.340 59.623 58.200 0.138 0.000 0.965 293 S CB -0.063 63.190 63.200 0.089 0.000 0.798 293 S HN 0.883 nan 8.310 nan 0.000 0.488 294 S N 0.539 116.320 115.700 0.134 0.000 2.603 294 S HA 0.455 4.926 4.470 0.001 0.000 0.274 294 S C -1.316 173.388 174.600 0.172 0.000 1.168 294 S CA -0.603 57.671 58.200 0.123 0.000 0.963 294 S CB 1.561 64.798 63.200 0.061 0.000 1.078 294 S HN 0.066 nan 8.310 nan 0.000 0.477 295 T N 5.143 119.803 114.554 0.177 0.000 2.893 295 T HA 0.338 4.689 4.350 0.001 0.000 0.324 295 T C -0.513 174.283 174.700 0.160 0.000 1.082 295 T CA -0.270 61.957 62.100 0.210 0.000 0.983 295 T CB -0.074 68.947 68.868 0.255 0.000 1.005 295 T HN 0.540 nan 8.240 nan 0.000 0.475 296 F N 3.387 123.375 119.950 0.063 0.000 2.572 296 F HA 0.266 4.794 4.527 0.001 0.000 0.370 296 F C 0.415 176.187 175.800 -0.047 0.000 1.103 296 F CA -0.337 57.663 58.000 0.001 0.000 1.286 296 F CB 0.519 39.561 39.000 0.070 0.000 1.105 296 F HN 0.340 nan 8.300 nan 0.000 0.583 297 D N 5.209 125.041 120.400 -0.946 0.000 2.472 297 D HA 0.324 4.965 4.640 0.001 0.000 0.234 297 D C 0.657 176.398 176.300 -0.932 0.000 1.088 297 D CA 0.064 53.666 54.000 -0.663 0.000 0.882 297 D CB 1.478 42.104 40.800 -0.290 0.000 1.037 297 D HN 0.742 nan 8.370 nan 0.000 0.520 298 A N 2.574 124.951 122.820 -0.738 0.000 2.024 298 A HA -0.169 4.152 4.320 0.001 0.000 0.220 298 A C 1.993 179.476 177.584 -0.169 0.000 1.164 298 A CA 2.046 53.891 52.037 -0.320 0.000 0.643 298 A CB -0.583 18.342 19.000 -0.125 0.000 0.806 298 A HN 0.605 nan 8.150 nan 0.000 0.451 299 T N -2.282 112.178 114.554 -0.157 0.000 3.035 299 T HA 0.093 4.443 4.350 0.001 0.000 0.268 299 T C 1.372 176.029 174.700 -0.072 0.000 1.109 299 T CA 1.217 63.278 62.100 -0.065 0.000 1.119 299 T CB -0.330 68.527 68.868 -0.018 0.000 0.900 299 T HN 0.362 nan 8.240 nan 0.000 0.503 300 L N 0.643 121.780 121.223 -0.145 0.000 2.616 300 L HA 0.230 4.570 4.340 0.001 0.000 0.229 300 L C 0.646 177.448 176.870 -0.112 0.000 1.110 300 L CA -0.221 54.541 54.840 -0.130 0.000 0.884 300 L CB -0.473 41.476 42.059 -0.184 0.000 1.115 300 L HN 0.127 nan 8.230 nan 0.000 0.481 301 T N 1.907 116.401 114.554 -0.099 0.000 2.871 301 T HA 0.084 4.435 4.350 0.001 0.000 0.296 301 T C 0.142 174.848 174.700 0.009 0.000 0.998 301 T CA 0.560 62.663 62.100 0.005 0.000 1.162 301 T CB 0.569 69.519 68.868 0.136 0.000 0.947 301 T HN -0.044 nan 8.240 nan 0.000 0.536 302 K N 2.076 122.476 120.400 -0.001 0.000 2.324 302 K HA 0.674 4.995 4.320 0.001 0.000 0.253 302 K C -1.117 175.465 176.600 -0.030 0.000 0.932 302 K CA -0.767 55.511 56.287 -0.015 0.000 0.799 302 K CB 2.056 34.538 32.500 -0.031 0.000 1.154 302 K HN 0.398 nan 8.250 nan 0.000 0.425 303 V N 0.690 120.586 119.914 -0.031 0.000 2.623 303 V HA 0.628 4.749 4.120 0.001 0.000 0.304 303 V C -1.147 174.917 176.094 -0.050 0.000 1.054 303 V CA -0.182 62.082 62.300 -0.060 0.000 0.882 303 V CB 1.997 33.787 31.823 -0.054 0.000 1.002 303 V HN 0.654 nan 8.190 nan 0.000 0.424 304 S N 4.348 120.009 115.700 -0.066 0.000 2.422 304 S HA 0.735 5.205 4.470 0.001 0.000 0.226 304 S C 0.487 175.058 174.600 -0.049 0.000 1.242 304 S CA 0.816 58.986 58.200 -0.049 0.000 1.231 304 S CB -0.543 62.629 63.200 -0.047 0.000 1.067 304 S HN 2.355 nan 8.310 nan 0.000 0.462 305 G N 2.669 111.440 108.800 -0.048 0.000 2.785 305 G HA2 -0.154 3.806 3.960 0.001 0.000 0.218 305 G HA3 -0.154 3.806 3.960 0.001 0.000 0.218 305 G C 0.143 175.008 174.900 -0.058 0.000 1.251 305 G CA -0.492 44.582 45.100 -0.043 0.000 1.129 305 G HN 0.321 nan 8.290 nan 0.000 0.573 306 R N -0.043 120.419 120.500 -0.062 0.000 2.300 306 R HA 0.275 4.616 4.340 0.001 0.000 0.199 306 R C 0.796 177.004 176.300 -0.152 0.000 0.920 306 R CA 0.051 56.104 56.100 -0.078 0.000 1.046 306 R CB -0.514 29.761 30.300 -0.043 0.000 0.984 306 R HN 0.402 nan 8.270 nan 0.000 0.493 307 L N 1.343 122.471 121.223 -0.158 0.000 2.278 307 L HA 0.256 4.596 4.340 0.001 0.000 0.287 307 L C -0.737 175.949 176.870 -0.305 0.000 1.072 307 L CA -0.359 54.348 54.840 -0.222 0.000 0.819 307 L CB 1.361 43.341 42.059 -0.132 0.000 1.176 307 L HN -0.281 nan 8.230 nan 0.000 0.435 308 V N 5.691 125.264 119.914 -0.567 0.000 2.448 308 V HA 0.439 4.560 4.120 0.001 0.000 0.295 308 V C -0.158 175.711 176.094 -0.375 0.000 1.025 308 V CA -0.874 61.096 62.300 -0.550 0.000 0.859 308 V CB 1.616 32.908 31.823 -0.884 0.000 0.988 308 V HN 0.697 nan 8.190 nan 0.000 0.431 309 K N 4.427 124.746 120.400 -0.135 0.000 2.265 309 K HA 0.735 5.056 4.320 0.001 0.000 0.267 309 K C -0.935 175.693 176.600 0.047 0.000 0.994 309 K CA -0.416 55.854 56.287 -0.030 0.000 0.860 309 K CB 1.637 34.109 32.500 -0.046 0.000 1.099 309 K HN 0.644 nan 8.250 nan 0.000 0.448 310 V N -0.286 119.699 119.914 0.119 0.000 2.914 310 V HA 0.704 4.825 4.120 0.001 0.000 0.314 310 V C -0.672 175.429 176.094 0.012 0.000 1.084 310 V CA -0.734 61.656 62.300 0.151 0.000 0.963 310 V CB 1.894 33.943 31.823 0.376 0.000 1.025 310 V HN 0.655 nan 8.190 nan 0.000 0.432 311 S N 1.488 117.107 115.700 -0.134 0.000 2.549 311 S HA 0.829 5.299 4.470 0.001 0.000 0.280 311 S C -0.686 173.692 174.600 -0.371 0.000 1.109 311 S CA -0.542 57.486 58.200 -0.287 0.000 0.905 311 S CB 1.794 64.741 63.200 -0.421 0.000 1.081 311 S HN 1.259 nan 8.310 nan 0.000 0.477 312 S N 1.192 116.675 115.700 -0.361 0.000 2.575 312 S HA 0.616 5.086 4.470 0.001 0.000 0.278 312 S C -1.876 172.529 174.600 -0.324 0.000 1.139 312 S CA -0.663 57.371 58.200 -0.276 0.000 0.954 312 S CB 0.443 63.625 63.200 -0.030 0.000 1.054 312 S HN 0.607 nan 8.310 nan 0.000 0.483 313 W N 4.230 125.390 121.300 -0.233 0.000 2.251 313 W HA 0.568 5.229 4.660 0.001 0.000 0.329 313 W C -0.253 176.262 176.519 -0.006 0.000 1.234 313 W CA -0.471 56.687 57.345 -0.311 0.000 1.228 313 W CB 0.608 29.425 29.460 -1.071 0.000 1.135 313 W HN 0.677 nan 8.180 nan 0.000 0.576 314 Y N -0.066 120.292 120.300 0.097 0.000 2.401 314 Y HA 0.257 4.808 4.550 0.001 0.000 0.330 314 Y C -0.667 175.303 175.900 0.117 0.000 1.071 314 Y CA -1.673 56.488 58.100 0.102 0.000 1.049 314 Y CB 0.997 39.500 38.460 0.072 0.000 1.239 314 Y HN 0.287 nan 8.280 nan 0.000 0.437 315 D N 4.566 125.090 120.400 0.207 0.000 2.348 315 D HA -0.055 4.586 4.640 0.001 0.000 0.259 315 D C 0.712 177.127 176.300 0.191 0.000 1.296 315 D CA 0.271 54.372 54.000 0.168 0.000 0.931 315 D CB 0.540 41.521 40.800 0.302 0.000 1.067 315 D HN 0.875 nan 8.370 nan 0.000 0.503 316 N N 3.251 121.949 118.700 -0.003 0.000 2.443 316 N HA -0.181 4.559 4.740 0.001 0.000 0.184 316 N C 0.743 176.365 175.510 0.185 0.000 1.037 316 N CA 0.898 53.995 53.050 0.077 0.000 0.896 316 N CB 0.133 38.518 38.487 -0.170 0.000 0.959 316 N HN 0.579 nan 8.380 nan 0.000 0.442 317 E N -0.467 119.879 120.200 0.244 0.000 2.110 317 E HA 0.027 4.378 4.350 0.001 0.000 0.193 317 E C 1.529 178.334 176.600 0.341 0.000 0.950 317 E CA -0.053 56.528 56.400 0.302 0.000 0.840 317 E CB -0.128 29.808 29.700 0.394 0.000 0.809 317 E HN 0.333 nan 8.360 nan 0.000 0.465 318 W N 1.612 122.990 121.300 0.129 0.000 2.441 318 W HA -0.018 4.642 4.660 0.001 0.000 0.302 318 W C 2.018 178.567 176.519 0.050 0.000 1.191 318 W CA 1.442 58.794 57.345 0.011 0.000 1.327 318 W CB -0.032 29.403 29.460 -0.040 0.000 1.128 318 W HN 0.111 nan 8.180 nan 0.000 0.522 319 G N 0.674 109.615 108.800 0.235 0.000 2.514 319 G HA2 -0.388 3.572 3.960 0.001 0.000 0.217 319 G HA3 -0.388 3.572 3.960 0.001 0.000 0.217 319 G C 1.338 176.284 174.900 0.077 0.000 1.198 319 G CA 1.145 46.330 45.100 0.141 0.000 0.780 319 G HN 0.288 nan 8.290 nan 0.000 0.565 320 F N 1.935 121.902 119.950 0.029 0.000 2.161 320 F HA -0.089 4.438 4.527 0.001 0.000 0.300 320 F C 2.964 178.711 175.800 -0.089 0.000 1.089 320 F CA 1.817 59.817 58.000 -0.000 0.000 1.282 320 F CB -0.112 38.924 39.000 0.060 0.000 1.010 320 F HN 0.153 nan 8.300 nan 0.000 0.485 321 S N 0.265 115.958 115.700 -0.011 0.000 2.368 321 S HA -0.187 4.284 4.470 0.001 0.000 0.224 321 S C 1.853 176.225 174.600 -0.380 0.000 1.029 321 S CA 1.191 59.270 58.200 -0.201 0.000 0.988 321 S CB -0.513 62.550 63.200 -0.229 0.000 0.838 321 S HN 0.483 nan 8.310 nan 0.000 0.462 322 N N 0.996 119.426 118.700 -0.450 0.000 2.069 322 N HA -0.077 4.664 4.740 0.001 0.000 0.191 322 N C 1.861 177.158 175.510 -0.355 0.000 1.031 322 N CA 0.885 53.681 53.050 -0.423 0.000 0.852 322 N CB -0.138 38.118 38.487 -0.385 0.000 1.018 322 N HN 0.206 nan 8.380 nan 0.000 0.423 323 R N 1.017 121.318 120.500 -0.333 0.000 2.096 323 R HA -0.064 4.277 4.340 0.001 0.000 0.240 323 R C 2.163 178.198 176.300 -0.442 0.000 1.139 323 R CA 0.872 56.753 56.100 -0.365 0.000 0.952 323 R CB -0.844 29.263 30.300 -0.322 0.000 0.854 323 R HN 0.366 nan 8.270 nan 0.000 0.436 324 M N 0.544 119.853 119.600 -0.485 0.000 2.144 324 M HA -0.171 4.309 4.480 0.001 0.000 0.260 324 M C 2.349 178.420 176.300 -0.381 0.000 1.067 324 M CA 1.498 56.542 55.300 -0.426 0.000 1.095 324 M CB -0.778 31.593 32.600 -0.381 0.000 1.365 324 M HN 0.106 nan 8.290 nan 0.000 0.406 325 L N -0.711 120.251 121.223 -0.436 0.000 2.072 325 L HA -0.185 4.155 4.340 0.001 0.000 0.205 325 L C 2.051 178.656 176.870 -0.441 0.000 1.079 325 L CA 0.831 55.349 54.840 -0.538 0.000 0.752 325 L CB -0.816 40.710 42.059 -0.889 0.000 0.906 325 L HN 0.187 nan 8.230 nan 0.000 0.436 326 D N -0.195 119.945 120.400 -0.433 0.000 2.123 326 D HA -0.154 4.487 4.640 0.001 0.000 0.196 326 D C 2.218 178.128 176.300 -0.650 0.000 0.992 326 D CA 1.776 55.393 54.000 -0.638 0.000 0.833 326 D CB -0.285 39.773 40.800 -1.235 0.000 0.954 326 D HN 0.241 nan 8.370 nan 0.000 0.455 327 T N 0.628 114.905 114.554 -0.462 0.000 2.701 327 T HA -0.079 4.271 4.350 0.001 0.000 0.263 327 T C 2.068 176.709 174.700 -0.097 0.000 1.040 327 T CA 1.511 63.524 62.100 -0.144 0.000 1.147 327 T CB -0.470 68.335 68.868 -0.105 0.000 0.865 327 T HN 0.191 nan 8.240 nan 0.000 0.426 328 A N 1.741 124.463 122.820 -0.163 0.000 1.958 328 A HA -0.137 4.183 4.320 0.001 0.000 0.221 328 A C 2.188 179.721 177.584 -0.084 0.000 1.178 328 A CA 1.412 53.367 52.037 -0.138 0.000 0.642 328 A CB -0.789 18.093 19.000 -0.197 0.000 0.816 328 A HN 0.419 nan 8.150 nan 0.000 0.453 329 I N -0.721 119.808 120.570 -0.068 0.000 2.546 329 I HA -0.136 4.034 4.170 0.001 0.000 0.255 329 I C 2.753 178.893 176.117 0.038 0.000 1.163 329 I CA 1.196 62.491 61.300 -0.009 0.000 1.457 329 I CB -1.455 36.562 38.000 0.028 0.000 1.092 329 I HN 0.383 nan 8.210 nan 0.000 0.434 330 A N 0.560 123.427 122.820 0.077 0.000 1.874 330 A HA -0.131 4.189 4.320 0.001 0.000 0.214 330 A C 2.268 179.911 177.584 0.098 0.000 1.189 330 A CA 0.818 52.946 52.037 0.152 0.000 0.615 330 A CB -0.815 18.370 19.000 0.310 0.000 0.830 330 A HN 0.318 nan 8.150 nan 0.000 0.443 331 L N -0.114 121.147 121.223 0.064 0.000 2.079 331 L HA -0.099 4.242 4.340 0.001 0.000 0.210 331 L C 2.636 179.519 176.870 0.023 0.000 1.081 331 L CA 2.044 56.910 54.840 0.044 0.000 0.752 331 L CB -0.505 41.559 42.059 0.008 0.000 0.896 331 L HN 0.358 nan 8.230 nan 0.000 0.433 332 A N -0.641 122.180 122.820 0.002 0.000 1.873 332 A HA -0.122 4.199 4.320 0.001 0.000 0.215 332 A C 1.533 179.121 177.584 0.006 0.000 1.186 332 A CA 1.513 53.544 52.037 -0.009 0.000 0.616 332 A CB -0.559 18.425 19.000 -0.027 0.000 0.823 332 A HN 0.573 nan 8.150 nan 0.000 0.442 333 N N 0.933 119.645 118.700 0.020 0.000 2.466 333 N HA 0.304 5.045 4.740 0.001 0.000 0.251 333 N C -0.171 175.358 175.510 0.032 0.000 1.164 333 N CA 0.547 53.611 53.050 0.024 0.000 0.888 333 N CB 0.075 38.581 38.487 0.031 0.000 1.177 333 N HN 0.427 nan 8.380 nan 0.000 0.498 334 A N 1.354 124.192 122.820 0.030 0.000 2.444 334 A HA 0.258 4.578 4.320 0.001 0.000 0.273 334 A C 0.625 178.214 177.584 0.008 0.000 1.136 334 A CA -0.053 52.004 52.037 0.032 0.000 0.799 334 A CB 0.322 19.348 19.000 0.044 0.000 1.081 334 A HN 0.219 nan 8.150 nan 0.000 0.509 335 K N 0.000 120.403 120.400 0.005 0.000 2.780 335 K HA 0.000 4.321 4.320 0.001 0.000 0.191 335 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 335 K CB 0.000 32.486 32.500 -0.022 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543