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 1ni4_1_C DATA FIRST_RESID 0 DATA SEQUENCE SFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRXX QTVRRXELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSXHXYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NXAALWKLPC IFICENNRYG DATA SEQUENCE XGTSVERAAA STDYYKRGDF IPGLRVDGXD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILXELQTYR YHGHSXSDPG VSYRTREEIQ EVRSKSDPIX LLKDRXVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.350 174.600 -0.417 0.000 1.055 0 S CA 0.000 58.041 58.200 -0.266 0.000 1.107 0 S CB 0.000 63.078 63.200 -0.204 0.000 0.593 1 F N 1.756 121.703 119.950 -0.005 0.000 2.541 1 F HA 0.871 5.398 4.527 -0.000 0.000 0.331 1 F C 0.909 176.710 175.800 0.001 0.000 1.057 1 F CA -0.551 57.447 58.000 -0.002 0.000 0.975 1 F CB 1.382 40.380 39.000 -0.003 0.000 1.246 1 F HN 0.731 nan 8.300 nan 0.000 0.484 2 A N 1.196 124.154 122.820 0.229 0.000 2.477 2 A HA 0.145 4.465 4.320 -0.000 0.000 0.246 2 A C 0.780 178.432 177.584 0.114 0.000 1.078 2 A CA -0.172 51.940 52.037 0.124 0.000 0.770 2 A CB -0.257 18.802 19.000 0.098 0.000 1.011 2 A HN 0.980 nan 8.150 nan 0.000 0.494 3 N N 0.202 118.948 118.700 0.076 0.000 2.309 3 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 3 N C -0.411 175.134 175.510 0.058 0.000 1.018 3 N CA 1.260 54.346 53.050 0.060 0.000 0.876 3 N CB 0.058 38.570 38.487 0.043 0.000 0.972 3 N HN 0.935 nan 8.380 nan 0.000 0.434 4 D N -1.625 118.814 120.400 0.065 0.000 2.710 4 D HA 0.610 5.250 4.640 -0.000 0.000 0.276 4 D C -1.631 174.717 176.300 0.081 0.000 1.267 4 D CA -0.944 53.106 54.000 0.083 0.000 0.772 4 D CB 0.969 41.812 40.800 0.071 0.000 1.299 4 D HN -0.013 nan 8.370 nan 0.000 0.421 5 A N -0.477 122.417 122.820 0.123 0.000 2.609 5 A HA 0.770 5.090 4.320 -0.000 0.000 0.291 5 A C -1.037 176.538 177.584 -0.016 0.000 1.096 5 A CA -0.783 51.252 52.037 -0.003 0.000 0.684 5 A CB 1.829 20.767 19.000 -0.103 0.000 1.282 5 A HN 0.505 nan 8.150 nan 0.000 0.412 6 T N 1.217 115.631 114.554 -0.233 0.000 2.829 6 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 6 T C -1.171 173.290 174.700 -0.399 0.000 0.990 6 T CA 0.363 62.381 62.100 -0.136 0.000 1.028 6 T CB -0.012 68.805 68.868 -0.083 0.000 0.951 6 T HN 0.329 nan 8.240 nan 0.000 0.460 7 F N 0.974 120.937 119.950 0.022 0.000 2.588 7 F HA 0.441 4.968 4.527 -0.000 0.000 0.314 7 F C 0.503 176.311 175.800 0.013 0.000 1.069 7 F CA -1.197 56.814 58.000 0.018 0.000 0.931 7 F CB 1.712 40.725 39.000 0.023 0.000 1.260 7 F HN 0.441 nan 8.300 nan 0.000 0.465 8 E N 3.213 123.524 120.200 0.187 0.000 2.216 8 E HA 0.611 4.961 4.350 -0.000 0.000 0.279 8 E C -0.819 175.840 176.600 0.098 0.000 0.997 8 E CA -0.647 55.815 56.400 0.103 0.000 0.817 8 E CB 1.961 31.696 29.700 0.059 0.000 1.096 8 E HN 0.520 nan 8.360 nan 0.000 0.393 9 I N -1.406 119.199 120.570 0.058 0.000 2.740 9 I HA 0.484 4.654 4.170 -0.000 0.000 0.303 9 I C -0.318 175.800 176.117 0.003 0.000 1.044 9 I CA -1.327 59.990 61.300 0.028 0.000 1.064 9 I CB 1.779 39.788 38.000 0.015 0.000 1.249 9 I HN 0.275 nan 8.210 nan 0.000 0.433 10 K N 3.952 124.345 120.400 -0.011 0.000 2.382 10 K HA 0.128 4.448 4.320 -0.000 0.000 0.275 10 K C -0.155 176.418 176.600 -0.046 0.000 1.009 10 K CA -0.365 55.907 56.287 -0.025 0.000 0.970 10 K CB 0.733 33.214 32.500 -0.030 0.000 0.934 10 K HN 0.783 nan 8.250 nan 0.000 0.479 11 K N 2.705 123.076 120.400 -0.049 0.000 2.326 11 K HA 0.116 4.435 4.320 -0.000 0.000 0.275 11 K C -0.675 175.868 176.600 -0.094 0.000 1.018 11 K CA -0.755 55.491 56.287 -0.069 0.000 0.962 11 K CB 0.494 32.962 32.500 -0.055 0.000 0.953 11 K HN 0.374 nan 8.250 nan 0.000 0.475 12 C N 2.929 122.152 119.300 -0.129 0.000 2.539 12 C HA 0.153 4.613 4.460 -0.000 0.000 0.392 12 C C -0.038 174.861 174.990 -0.152 0.000 1.269 12 C CA -0.597 58.325 59.018 -0.160 0.000 2.250 12 C CB -0.153 27.470 27.740 -0.196 0.000 2.584 12 C HN 0.805 nan 8.230 nan 0.000 0.589 13 D N 1.294 121.569 120.400 -0.208 0.000 2.345 13 D HA 0.510 5.150 4.640 -0.000 0.000 0.247 13 D C -0.472 175.784 176.300 -0.075 0.000 1.108 13 D CA 0.210 54.114 54.000 -0.160 0.000 0.894 13 D CB 0.480 41.107 40.800 -0.289 0.000 1.203 13 D HN 0.329 nan 8.370 nan 0.000 0.430 14 L N 1.637 122.923 121.223 0.104 0.000 2.342 14 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 14 L C -0.724 176.339 176.870 0.321 0.000 1.008 14 L CA -1.035 53.913 54.840 0.181 0.000 0.818 14 L CB 1.692 43.792 42.059 0.067 0.000 1.296 14 L HN 0.467 nan 8.230 nan 0.000 0.427 15 H N 2.719 121.893 119.070 0.174 0.000 2.906 15 H HA 0.413 4.969 4.556 -0.000 0.000 0.324 15 H C -0.536 174.805 175.328 0.022 0.000 0.973 15 H CA -0.742 55.333 56.048 0.044 0.000 1.321 15 H CB 0.728 30.425 29.762 -0.107 0.000 1.535 15 H HN 0.522 nan 8.280 nan 0.000 0.518 16 R N 3.480 123.776 120.500 -0.339 0.000 3.422 16 R HA -0.152 4.188 4.340 -0.000 0.000 0.267 16 R C -1.134 175.131 176.300 -0.059 0.000 1.074 16 R CA 0.713 56.660 56.100 -0.254 0.000 0.718 16 R CB -1.886 28.171 30.300 -0.405 0.000 1.157 16 R HN 0.480 nan 8.270 nan 0.000 0.440 17 L N -0.268 120.960 121.223 0.009 0.000 2.409 17 L HA 0.244 4.584 4.340 -0.000 0.000 0.272 17 L C 1.495 178.416 176.870 0.085 0.000 0.980 17 L CA -0.661 54.231 54.840 0.087 0.000 0.826 17 L CB 1.873 44.004 42.059 0.121 0.000 1.268 17 L HN 0.004 nan 8.230 nan 0.000 0.407 18 E N 2.137 122.401 120.200 0.106 0.000 2.150 18 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 18 E C -0.115 176.538 176.600 0.087 0.000 0.985 18 E CA 1.016 57.467 56.400 0.085 0.000 0.814 18 E CB 0.488 30.240 29.700 0.087 0.000 0.752 18 E HN 0.741 nan 8.360 nan 0.000 0.466 19 E N -1.795 118.484 120.200 0.130 0.000 2.390 19 E HA 0.611 4.961 4.350 -0.000 0.000 0.277 19 E C -0.196 176.461 176.600 0.095 0.000 0.939 19 E CA -0.832 55.632 56.400 0.105 0.000 0.769 19 E CB 1.570 31.348 29.700 0.129 0.000 1.251 19 E HN -0.025 nan 8.360 nan 0.000 0.450 20 G N 0.615 109.348 108.800 -0.111 0.000 3.075 20 G HA2 0.639 4.599 3.960 -0.000 0.000 0.253 20 G HA3 0.639 4.599 3.960 -0.000 0.000 0.253 20 G C -2.494 171.974 174.900 -0.721 0.000 1.353 20 G CA -1.550 43.216 45.100 -0.556 0.000 1.051 20 G HN 0.500 nan 8.290 nan 0.000 0.553 21 P HA 0.237 nan 4.420 nan 0.000 0.272 21 P C -2.374 174.828 177.300 -0.164 0.000 1.230 21 P CA -0.754 62.076 63.100 -0.451 0.000 0.788 21 P CB 0.352 31.831 31.700 -0.367 0.000 0.949 22 P HA -0.036 nan 4.420 nan 0.000 0.269 22 P C 0.827 178.117 177.300 -0.017 0.000 1.217 22 P CA 0.023 63.121 63.100 -0.003 0.000 0.783 22 P CB 0.399 32.123 31.700 0.039 0.000 0.898 23 V N -2.016 117.894 119.914 -0.006 0.000 3.647 23 V HA 0.229 4.349 4.120 -0.000 0.000 0.279 23 V C 0.336 176.444 176.094 0.022 0.000 1.314 23 V CA 0.417 62.715 62.300 -0.003 0.000 1.125 23 V CB -0.693 31.126 31.823 -0.007 0.000 0.907 23 V HN 0.511 nan 8.190 nan 0.000 0.434 24 T N 0.201 114.776 114.554 0.035 0.000 2.933 24 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 24 T C -0.599 174.144 174.700 0.072 0.000 1.092 24 T CA -0.143 61.990 62.100 0.057 0.000 1.008 24 T CB 2.324 71.218 68.868 0.042 0.000 1.102 24 T HN 0.357 nan 8.240 nan 0.000 0.469 25 T N 0.986 115.605 114.554 0.110 0.000 2.868 25 T HA 0.622 4.972 4.350 -0.000 0.000 0.306 25 T C -1.460 173.342 174.700 0.169 0.000 1.224 25 T CA -0.414 61.758 62.100 0.119 0.000 1.012 25 T CB 1.372 70.303 68.868 0.105 0.000 1.221 25 T HN 0.363 nan 8.240 nan 0.000 0.499 26 V N 4.648 124.649 119.914 0.145 0.000 2.394 26 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 26 V C -0.146 176.058 176.094 0.184 0.000 1.031 26 V CA -0.787 61.611 62.300 0.162 0.000 0.881 26 V CB 1.353 33.238 31.823 0.103 0.000 0.982 26 V HN 0.708 nan 8.190 nan 0.000 0.451 27 L N 5.916 127.293 121.223 0.256 0.000 2.305 27 L HA 0.591 4.930 4.340 -0.000 0.000 0.284 27 L C 0.436 177.400 176.870 0.158 0.000 1.013 27 L CA -0.187 54.771 54.840 0.196 0.000 0.819 27 L CB 2.133 44.285 42.059 0.154 0.000 1.227 27 L HN 0.872 nan 8.230 nan 0.000 0.417 28 T N 0.770 115.372 114.554 0.079 0.000 2.918 28 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 28 T C 1.082 175.785 174.700 0.004 0.000 1.001 28 T CA -0.560 61.567 62.100 0.044 0.000 1.041 28 T CB 1.731 70.609 68.868 0.016 0.000 1.028 28 T HN 0.763 nan 8.240 nan 0.000 0.511 29 R N 0.551 121.054 120.500 0.004 0.000 2.091 29 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 29 R C 1.982 178.235 176.300 -0.078 0.000 1.136 29 R CA 2.027 58.108 56.100 -0.031 0.000 0.959 29 R CB -0.415 29.879 30.300 -0.010 0.000 0.856 29 R HN 0.837 nan 8.270 nan 0.000 0.437 30 E N 0.568 120.726 120.200 -0.070 0.000 2.118 30 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 30 E C 1.603 178.094 176.600 -0.183 0.000 0.992 30 E CA 1.682 58.024 56.400 -0.096 0.000 0.804 30 E CB -0.124 29.535 29.700 -0.067 0.000 0.741 30 E HN 0.434 nan 8.360 nan 0.000 0.458 31 D N -0.336 119.918 120.400 -0.244 0.000 2.137 31 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 31 D C 2.080 177.970 176.300 -0.684 0.000 0.970 31 D CA 1.322 54.989 54.000 -0.555 0.000 0.837 31 D CB -0.707 39.802 40.800 -0.485 0.000 0.981 31 D HN 0.283 nan 8.370 nan 0.000 0.475 32 G N 1.244 109.866 108.800 -0.297 0.000 2.491 32 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 32 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 32 G C 1.572 176.421 174.900 -0.086 0.000 1.180 32 G CA 0.483 45.507 45.100 -0.126 0.000 0.774 32 G HN 0.153 nan 8.290 nan 0.000 0.562 33 L N 0.880 122.036 121.223 -0.113 0.000 2.042 33 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 33 L C 2.695 179.564 176.870 -0.001 0.000 1.076 33 L CA 2.002 56.811 54.840 -0.053 0.000 0.749 33 L CB -0.749 41.260 42.059 -0.083 0.000 0.893 33 L HN 0.303 nan 8.230 nan 0.000 0.432 34 K N -1.422 118.908 120.400 -0.115 0.000 2.002 34 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 34 K C 2.267 178.887 176.600 0.035 0.000 1.048 34 K CA 1.605 57.838 56.287 -0.089 0.000 0.930 34 K CB -0.259 32.115 32.500 -0.210 0.000 0.714 34 K HN 0.156 nan 8.250 nan 0.000 0.438 35 Y N -0.356 119.971 120.300 0.045 0.000 2.224 35 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 35 Y C 2.297 178.218 175.900 0.036 0.000 1.146 35 Y CA 0.964 59.082 58.100 0.030 0.000 1.182 35 Y CB -1.207 37.260 38.460 0.011 0.000 0.983 35 Y HN 0.233 nan 8.280 nan 0.000 0.524 36 Y N 1.071 121.434 120.300 0.106 0.000 2.114 36 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 36 Y C 2.091 178.009 175.900 0.031 0.000 1.143 36 Y CA 1.394 59.519 58.100 0.042 0.000 1.135 36 Y CB -0.361 38.097 38.460 -0.003 0.000 0.980 36 Y HN -0.021 nan 8.280 nan 0.000 0.499 41 T N 0.481 114.874 114.554 -0.268 0.000 2.708 41 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 41 T C 1.600 176.042 174.700 -0.430 0.000 1.037 41 T CA 1.911 63.792 62.100 -0.364 0.000 1.146 41 T CB -0.350 68.197 68.868 -0.535 0.000 0.865 41 T HN 0.155 nan 8.240 nan 0.000 0.435 42 V N 1.655 121.309 119.914 -0.434 0.000 2.332 42 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 42 V C 2.623 178.590 176.094 -0.211 0.000 1.055 42 V CA 1.794 63.891 62.300 -0.338 0.000 1.038 42 V CB -0.615 31.058 31.823 -0.249 0.000 0.651 42 V HN 0.259 nan 8.190 nan 0.000 0.450 43 R N 0.580 120.975 120.500 -0.175 0.000 2.073 43 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 43 R C 1.522 177.771 176.300 -0.085 0.000 1.134 43 R CA 1.195 57.233 56.100 -0.104 0.000 0.952 43 R CB -0.305 29.946 30.300 -0.081 0.000 0.850 43 R HN 0.340 nan 8.270 nan 0.000 0.433 47 L N 1.502 122.711 121.223 -0.023 0.000 2.083 47 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 47 L C 2.472 179.359 176.870 0.029 0.000 1.083 47 L CA 1.451 56.309 54.840 0.029 0.000 0.752 47 L CB -0.369 41.718 42.059 0.045 0.000 0.899 47 L HN 0.013 nan 8.230 nan 0.000 0.433 48 K N 0.890 121.294 120.400 0.006 0.000 2.057 48 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 48 K C 2.037 178.652 176.600 0.025 0.000 1.050 48 K CA 1.488 57.782 56.287 0.012 0.000 0.935 48 K CB -0.308 32.189 32.500 -0.006 0.000 0.715 48 K HN 0.172 nan 8.250 nan 0.000 0.439 49 A N 1.131 123.963 122.820 0.020 0.000 1.902 49 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 49 A C 2.106 179.743 177.584 0.089 0.000 1.181 49 A CA 2.073 54.137 52.037 0.046 0.000 0.623 49 A CB -0.993 18.036 19.000 0.048 0.000 0.818 49 A HN 0.560 nan 8.150 nan 0.000 0.443 50 D N -0.601 119.836 120.400 0.061 0.000 2.116 50 D HA -0.246 4.394 4.640 -0.000 0.000 0.193 50 D C 2.088 178.467 176.300 0.131 0.000 0.998 50 D CA 1.858 55.914 54.000 0.093 0.000 0.836 50 D CB -0.314 40.556 40.800 0.117 0.000 0.951 50 D HN 0.674 nan 8.370 nan 0.000 0.449 51 Q N -0.187 119.670 119.800 0.095 0.000 2.084 51 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 51 Q C 2.609 178.654 176.000 0.075 0.000 0.978 51 Q CA 1.050 56.900 55.803 0.078 0.000 0.844 51 Q CB -0.151 28.617 28.738 0.051 0.000 0.898 51 Q HN 0.342 nan 8.270 nan 0.000 0.426 52 L N -0.310 120.955 121.223 0.070 0.000 2.201 52 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 52 L C 2.278 179.177 176.870 0.047 0.000 1.105 52 L CA 0.954 55.820 54.840 0.043 0.000 0.775 52 L CB -0.450 41.627 42.059 0.031 0.000 0.913 52 L HN 0.339 nan 8.230 nan 0.000 0.440 53 Y N 1.144 121.445 120.300 0.002 0.000 2.184 53 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 53 Y C 2.505 178.403 175.900 -0.003 0.000 1.129 53 Y CA 1.511 59.610 58.100 -0.002 0.000 1.144 53 Y CB 0.001 38.463 38.460 0.003 0.000 0.995 53 Y HN -0.024 nan 8.280 nan 0.000 0.513 54 K N -0.172 120.363 120.400 0.225 0.000 2.209 54 K HA -0.203 4.117 4.320 -0.000 0.000 0.204 54 K C 1.736 178.355 176.600 0.031 0.000 1.048 54 K CA 1.670 58.040 56.287 0.139 0.000 0.940 54 K CB -0.180 32.389 32.500 0.114 0.000 0.729 54 K HN 0.495 nan 8.250 nan 0.000 0.451 55 Q N 0.332 120.134 119.800 0.004 0.000 2.444 55 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 55 Q C -0.247 175.711 176.000 -0.070 0.000 0.948 55 Q CA 0.176 55.965 55.803 -0.025 0.000 0.946 55 Q CB 0.382 29.112 28.738 -0.014 0.000 1.027 55 Q HN 0.012 nan 8.270 nan 0.000 0.513 56 K N -1.131 119.188 120.400 -0.134 0.000 3.391 56 K HA -0.168 4.152 4.320 -0.000 0.000 0.307 56 K C 0.362 176.856 176.600 -0.176 0.000 1.304 56 K CA 0.503 56.672 56.287 -0.197 0.000 0.904 56 K CB -1.538 30.884 32.500 -0.130 0.000 1.293 56 K HN 0.213 nan 8.250 nan 0.000 0.470 57 I N -0.146 120.337 120.570 -0.144 0.000 2.716 57 I HA 0.038 4.208 4.170 -0.000 0.000 0.259 57 I C 1.003 177.048 176.117 -0.119 0.000 1.172 57 I CA 0.884 62.121 61.300 -0.105 0.000 1.478 57 I CB -0.278 37.684 38.000 -0.063 0.000 1.104 57 I HN 0.132 nan 8.210 nan 0.000 0.439 58 I N 1.262 121.726 120.570 -0.177 0.000 2.441 58 I HA 0.300 4.470 4.170 -0.000 0.000 0.295 58 I C 0.466 176.377 176.117 -0.343 0.000 0.994 58 I CA -0.505 60.705 61.300 -0.150 0.000 1.144 58 I CB 1.744 39.749 38.000 0.009 0.000 1.314 58 I HN -0.026 nan 8.210 nan 0.000 0.445 59 R N 2.633 123.026 120.500 -0.178 0.000 2.981 59 R HA 0.684 5.024 4.340 -0.000 0.000 0.228 59 R C 0.626 176.916 176.300 -0.017 0.000 1.421 59 R CA -0.257 55.731 56.100 -0.187 0.000 1.073 59 R CB 0.720 30.950 30.300 -0.117 0.000 1.568 59 R HN 0.824 nan 8.270 nan 0.000 0.514 60 G N 0.843 109.614 108.800 -0.048 0.000 2.627 60 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.312 60 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.312 60 G C -0.391 174.479 174.900 -0.049 0.000 1.299 60 G CA 0.303 45.339 45.100 -0.107 0.000 0.989 60 G HN 0.350 nan 8.290 nan 0.000 0.547 61 F N -0.201 119.808 119.950 0.098 0.000 2.382 61 F HA 0.562 5.089 4.527 -0.000 0.000 0.331 61 F C 1.023 176.814 175.800 -0.015 0.000 1.121 61 F CA 0.137 58.121 58.000 -0.026 0.000 1.183 61 F CB 1.565 40.591 39.000 0.044 0.000 1.207 61 F HN 0.602 nan 8.300 nan 0.000 0.555 62 C N 3.135 122.390 119.300 -0.074 0.000 3.226 62 C HA 0.357 4.817 4.460 -0.000 0.000 0.365 62 C C -1.366 173.452 174.990 -0.288 0.000 1.027 62 C CA -0.603 58.401 59.018 -0.023 0.000 1.319 62 C CB -1.553 26.218 27.740 0.052 0.000 1.718 62 C HN 0.820 nan 8.230 nan 0.000 0.554 63 H N 4.695 123.719 119.070 -0.077 0.000 2.552 63 H HA 0.596 5.152 4.556 -0.000 0.000 0.311 63 H C 0.018 175.192 175.328 -0.257 0.000 1.071 63 H CA -0.360 55.583 56.048 -0.174 0.000 1.307 63 H CB 0.682 30.377 29.762 -0.113 0.000 1.416 63 H HN 0.383 nan 8.280 nan 0.000 0.464 64 L N 2.747 123.885 121.223 -0.141 0.000 2.325 64 L HA 0.143 4.482 4.340 -0.000 0.000 0.279 64 L C 1.058 177.832 176.870 -0.160 0.000 1.054 64 L CA -0.604 54.115 54.840 -0.201 0.000 0.804 64 L CB 0.923 42.766 42.059 -0.359 0.000 1.200 64 L HN 0.931 nan 8.230 nan 0.000 0.436 65 C N -1.962 117.238 119.300 -0.165 0.000 2.614 65 C HA 0.169 4.629 4.460 -0.000 0.000 0.299 65 C C 0.736 175.636 174.990 -0.150 0.000 1.293 65 C CA -1.012 57.919 59.018 -0.145 0.000 1.713 65 C CB -1.250 26.390 27.740 -0.167 0.000 1.890 65 C HN 0.805 nan 8.230 nan 0.000 0.602 66 D N 1.187 121.505 120.400 -0.137 0.000 2.554 66 D HA 0.368 5.007 4.640 -0.000 0.000 0.251 66 D C 1.477 177.650 176.300 -0.212 0.000 1.213 66 D CA 2.395 56.347 54.000 -0.080 0.000 0.900 66 D CB -0.221 40.598 40.800 0.031 0.000 1.135 66 D HN 0.836 nan 8.370 nan 0.000 0.522 67 G N 3.614 112.236 108.800 -0.296 0.000 2.218 67 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 67 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 67 G C 0.742 175.458 174.900 -0.307 0.000 0.994 67 G CA 0.186 44.928 45.100 -0.596 0.000 0.637 67 G HN 0.549 nan 8.290 nan 0.000 0.505 68 Q N -0.084 119.586 119.800 -0.216 0.000 2.189 68 Q HA 0.356 4.696 4.340 -0.000 0.000 0.221 68 Q C 1.477 177.371 176.000 -0.177 0.000 0.848 68 Q CA 0.013 55.718 55.803 -0.163 0.000 1.007 68 Q CB 0.416 29.072 28.738 -0.137 0.000 1.116 68 Q HN 0.517 nan 8.270 nan 0.000 0.481 69 E N 1.339 121.436 120.200 -0.171 0.000 2.118 69 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 69 E C 1.875 178.377 176.600 -0.163 0.000 0.992 69 E CA 1.409 57.704 56.400 -0.176 0.000 0.804 69 E CB -0.095 29.519 29.700 -0.143 0.000 0.741 69 E HN 0.433 nan 8.360 nan 0.000 0.458 70 A N 0.045 122.787 122.820 -0.129 0.000 2.019 70 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 70 A C 2.212 179.722 177.584 -0.123 0.000 1.164 70 A CA 1.176 53.140 52.037 -0.121 0.000 0.644 70 A CB -0.735 18.209 19.000 -0.093 0.000 0.805 70 A HN 0.386 nan 8.150 nan 0.000 0.449 71 C N -0.811 118.418 119.300 -0.118 0.000 2.541 71 C HA -0.140 4.320 4.460 -0.000 0.000 0.282 71 C C 3.067 178.007 174.990 -0.083 0.000 1.263 71 C CA 0.658 59.636 59.018 -0.068 0.000 1.709 71 C CB -1.541 26.186 27.740 -0.022 0.000 2.097 71 C HN 0.873 nan 8.230 nan 0.000 0.480 72 C N 0.645 119.754 119.300 -0.318 0.000 2.429 72 C HA -0.039 4.421 4.460 -0.000 0.000 0.277 72 C C 2.530 177.400 174.990 -0.200 0.000 1.262 72 C CA 1.013 59.716 59.018 -0.524 0.000 1.733 72 C CB -1.721 25.303 27.740 -1.192 0.000 2.010 72 C HN 0.432 nan 8.230 nan 0.000 0.483 73 V N 2.137 121.941 119.914 -0.183 0.000 2.379 73 V HA 0.045 4.165 4.120 -0.000 0.000 0.245 73 V C 3.061 179.048 176.094 -0.178 0.000 1.044 73 V CA 2.296 64.518 62.300 -0.129 0.000 1.036 73 V CB -1.597 30.161 31.823 -0.109 0.000 0.664 73 V HN 0.694 nan 8.190 nan 0.000 0.453 74 G N -0.112 108.574 108.800 -0.189 0.000 2.422 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G C 1.487 176.324 174.900 -0.104 0.000 1.146 74 G CA 0.816 45.794 45.100 -0.203 0.000 0.769 74 G HN 0.372 nan 8.290 nan 0.000 0.547 75 L N 0.540 121.751 121.223 -0.020 0.000 2.017 75 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 75 L C 2.636 179.528 176.870 0.037 0.000 1.073 75 L CA 1.758 56.626 54.840 0.046 0.000 0.745 75 L CB -0.855 41.299 42.059 0.159 0.000 0.894 75 L HN 0.222 nan 8.230 nan 0.000 0.432 76 E N -0.179 120.040 120.200 0.032 0.000 2.085 76 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 76 E C 2.193 178.803 176.600 0.017 0.000 0.994 76 E CA 1.360 57.776 56.400 0.026 0.000 0.801 76 E CB -0.239 29.466 29.700 0.009 0.000 0.743 76 E HN 0.381 nan 8.360 nan 0.000 0.453 77 A N -0.326 122.479 122.820 -0.025 0.000 2.070 77 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 77 A C 2.204 179.803 177.584 0.025 0.000 1.159 77 A CA 1.545 53.582 52.037 -0.000 0.000 0.656 77 A CB -0.724 18.119 19.000 -0.262 0.000 0.800 77 A HN 0.352 nan 8.150 nan 0.000 0.453 78 G N -0.783 108.022 108.800 0.008 0.000 3.088 78 G HA2 0.421 4.381 3.960 -0.000 0.000 0.217 78 G HA3 0.421 4.381 3.960 -0.000 0.000 0.217 78 G C 0.521 175.446 174.900 0.041 0.000 1.159 78 G CA 0.545 45.663 45.100 0.031 0.000 0.760 78 G HN 0.676 nan 8.290 nan 0.000 0.550 79 I N -3.344 117.248 120.570 0.036 0.000 3.206 79 I HA 0.569 4.739 4.170 -0.000 0.000 0.313 79 I C -0.963 175.168 176.117 0.023 0.000 1.103 79 I CA -1.536 59.783 61.300 0.032 0.000 0.985 79 I CB 1.795 39.815 38.000 0.033 0.000 1.240 79 I HN -0.212 nan 8.210 nan 0.000 0.464 80 N N 1.973 120.680 118.700 0.012 0.000 2.489 80 N HA 0.391 5.131 4.740 -0.000 0.000 0.284 80 N C -1.976 173.521 175.510 -0.021 0.000 1.158 80 N CA -1.492 51.558 53.050 -0.000 0.000 0.965 80 N CB 0.944 39.430 38.487 -0.002 0.000 1.195 80 N HN 0.516 nan 8.380 nan 0.000 0.506 81 P HA -0.121 nan 4.420 nan 0.000 0.226 81 P C 0.879 178.132 177.300 -0.077 0.000 1.153 81 P CA 1.263 64.336 63.100 -0.045 0.000 0.777 81 P CB -0.071 31.605 31.700 -0.039 0.000 0.794 82 T N -4.790 109.718 114.554 -0.077 0.000 3.113 82 T HA 0.044 4.394 4.350 -0.000 0.000 0.256 82 T C 0.664 175.215 174.700 -0.248 0.000 1.131 82 T CA -0.113 61.915 62.100 -0.120 0.000 1.074 82 T CB -0.433 68.407 68.868 -0.047 0.000 0.944 82 T HN -0.046 nan 8.240 nan 0.000 0.516 83 D N 1.499 121.791 120.400 -0.181 0.000 2.377 83 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 83 D C 0.137 176.236 176.300 -0.334 0.000 1.196 83 D CA -0.048 53.853 54.000 -0.165 0.000 0.962 83 D CB 0.536 41.326 40.800 -0.017 0.000 1.127 83 D HN 0.407 nan 8.370 nan 0.000 0.471 84 H N -0.071 119.071 119.070 0.121 0.000 2.569 84 H HA 0.600 5.156 4.556 -0.000 0.000 0.357 84 H C -0.537 174.899 175.328 0.180 0.000 1.153 84 H CA -0.662 55.512 56.048 0.210 0.000 1.193 84 H CB 2.429 32.340 29.762 0.249 0.000 1.602 84 H HN 0.176 nan 8.280 nan 0.000 0.523 85 L N 2.855 124.299 121.223 0.368 0.000 2.445 85 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 85 L C -1.605 175.427 176.870 0.271 0.000 0.974 85 L CA -0.731 54.260 54.840 0.251 0.000 0.822 85 L CB 2.622 44.803 42.059 0.203 0.000 1.339 85 L HN 0.642 nan 8.230 nan 0.000 0.409 86 I N 2.692 123.314 120.570 0.087 0.000 2.692 86 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 86 I C -1.143 174.909 176.117 -0.108 0.000 1.200 86 I CA 0.229 61.510 61.300 -0.032 0.000 1.036 86 I CB 2.443 40.439 38.000 -0.006 0.000 1.258 86 I HN 0.738 nan 8.210 nan 0.000 0.421 87 T N 3.822 118.279 114.554 -0.162 0.000 2.618 87 T HA 0.818 5.168 4.350 -0.000 0.000 0.286 87 T C -0.104 174.485 174.700 -0.184 0.000 1.027 87 T CA 0.343 62.328 62.100 -0.190 0.000 1.063 87 T CB 1.361 70.044 68.868 -0.309 0.000 1.440 87 T HN 0.761 nan 8.240 nan 0.000 0.505 88 A N -0.166 122.496 122.820 -0.263 0.000 3.176 88 A HA 0.527 4.846 4.320 -0.000 0.000 0.182 88 A C 0.995 178.337 177.584 -0.403 0.000 2.036 88 A CA 0.588 52.386 52.037 -0.398 0.000 0.938 88 A CB -0.865 17.696 19.000 -0.731 0.000 1.909 88 A HN 1.020 nan 8.150 nan 0.000 0.760 89 Y N -1.796 118.387 120.300 -0.194 0.000 2.517 89 Y HA 0.362 4.912 4.550 -0.000 0.000 0.281 89 Y C 1.367 177.132 175.900 -0.224 0.000 1.125 89 Y CA 0.451 58.398 58.100 -0.255 0.000 1.283 89 Y CB -0.166 38.017 38.460 -0.461 0.000 1.042 89 Y HN 0.326 nan 8.280 nan 0.000 0.547 90 R N 1.632 121.893 120.500 -0.397 0.000 3.956 90 R HA 0.569 4.909 4.340 -0.000 0.000 0.237 90 R C -0.336 175.917 176.300 -0.078 0.000 1.552 90 R CA 0.205 56.196 56.100 -0.183 0.000 1.529 90 R CB -0.396 29.804 30.300 -0.167 0.000 1.376 90 R HN 0.377 nan 8.270 nan 0.000 0.733 91 A N 1.590 124.413 122.820 0.005 0.000 2.610 91 A HA 0.177 4.497 4.320 -0.000 0.000 0.290 91 A C 0.293 178.026 177.584 0.248 0.000 1.001 91 A CA -0.440 51.754 52.037 0.262 0.000 1.004 91 A CB -0.130 19.121 19.000 0.418 0.000 1.220 91 A HN 0.790 nan 8.150 nan 0.000 0.507 92 H N -0.533 118.583 119.070 0.078 0.000 2.387 92 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 92 H C 2.341 177.655 175.328 -0.023 0.000 1.090 92 H CA 0.971 57.039 56.048 0.033 0.000 1.332 92 H CB 0.356 30.121 29.762 0.005 0.000 1.386 92 H HN 0.558 nan 8.280 nan 0.000 0.516 93 G N 0.412 109.213 108.800 0.001 0.000 2.402 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 93 G C 1.150 175.930 174.900 -0.199 0.000 1.162 93 G CA 0.513 45.523 45.100 -0.150 0.000 0.777 93 G HN 0.233 nan 8.290 nan 0.000 0.539 94 F N 1.889 121.777 119.950 -0.103 0.000 2.171 94 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 94 F C 3.192 178.633 175.800 -0.598 0.000 1.090 94 F CA 1.646 59.471 58.000 -0.291 0.000 1.293 94 F CB -0.827 38.023 39.000 -0.249 0.000 1.013 94 F HN 0.231 nan 8.300 nan 0.000 0.486 95 T N -2.228 112.112 114.554 -0.358 0.000 2.821 95 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 95 T C 1.907 176.506 174.700 -0.169 0.000 1.046 95 T CA 1.137 62.990 62.100 -0.411 0.000 1.139 95 T CB -1.106 67.736 68.868 -0.044 0.000 0.871 95 T HN 0.254 nan 8.240 nan 0.000 0.454 96 F N 3.385 123.231 119.950 -0.172 0.000 2.128 96 F HA -0.021 4.506 4.527 -0.000 0.000 0.295 96 F C 2.632 178.356 175.800 -0.127 0.000 1.100 96 F CA 1.925 59.852 58.000 -0.123 0.000 1.260 96 F CB -0.824 38.113 39.000 -0.105 0.000 1.009 96 F HN 0.319 nan 8.300 nan 0.000 0.476 97 T N -2.005 112.430 114.554 -0.199 0.000 2.962 97 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 97 T C 1.897 176.448 174.700 -0.249 0.000 1.088 97 T CA 1.034 62.983 62.100 -0.253 0.000 1.127 97 T CB -0.443 68.370 68.868 -0.090 0.000 0.883 97 T HN 0.141 nan 8.240 nan 0.000 0.493 98 R N 0.645 120.988 120.500 -0.261 0.000 2.310 98 R HA 0.380 4.720 4.340 -0.000 0.000 0.202 98 R C 1.613 177.797 176.300 -0.192 0.000 0.933 98 R CA 0.642 56.614 56.100 -0.213 0.000 1.054 98 R CB -0.317 29.802 30.300 -0.302 0.000 0.985 98 R HN 0.622 nan 8.270 nan 0.000 0.489 99 G N -1.250 107.389 108.800 -0.268 0.000 2.205 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.180 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.180 99 G C -0.644 174.150 174.900 -0.178 0.000 1.004 99 G CA -0.445 44.519 45.100 -0.227 0.000 0.670 99 G HN 0.090 nan 8.290 nan 0.000 0.496 100 L N 2.668 123.803 121.223 -0.146 0.000 2.350 100 L HA 0.693 5.033 4.340 -0.000 0.000 0.275 100 L C 1.327 178.207 176.870 0.017 0.000 1.099 100 L CA -0.184 54.634 54.840 -0.037 0.000 0.808 100 L CB 1.425 43.497 42.059 0.021 0.000 1.149 100 L HN 0.515 nan 8.230 nan 0.000 0.442 101 S N 2.112 117.838 115.700 0.044 0.000 2.592 101 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 101 S C 1.278 175.963 174.600 0.143 0.000 1.326 101 S CA -0.743 57.517 58.200 0.101 0.000 1.024 101 S CB 1.017 64.230 63.200 0.022 0.000 0.921 101 S HN 0.360 nan 8.310 nan 0.000 0.527 102 V N 2.608 122.619 119.914 0.161 0.000 2.392 102 V HA -0.173 3.947 4.120 -0.000 0.000 0.249 102 V C 2.915 179.040 176.094 0.053 0.000 1.059 102 V CA 2.108 64.450 62.300 0.069 0.000 1.051 102 V CB -1.059 30.757 31.823 -0.012 0.000 0.658 102 V HN 0.881 nan 8.190 nan 0.000 0.455 103 R N -0.184 120.337 120.500 0.034 0.000 2.080 103 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 103 R C 2.410 178.799 176.300 0.148 0.000 1.137 103 R CA 2.050 58.180 56.100 0.050 0.000 0.943 103 R CB -0.240 29.931 30.300 -0.214 0.000 0.846 103 R HN 0.632 nan 8.270 nan 0.000 0.431 104 E N 0.044 120.298 120.200 0.090 0.000 2.077 104 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 104 E C 2.039 178.702 176.600 0.107 0.000 0.989 104 E CA 1.290 57.761 56.400 0.119 0.000 0.800 104 E CB -0.085 29.663 29.700 0.080 0.000 0.746 104 E HN 0.383 nan 8.360 nan 0.000 0.452 105 I N 0.886 121.502 120.570 0.076 0.000 2.202 105 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 105 I C 2.363 178.476 176.117 -0.008 0.000 1.091 105 I CA 0.987 62.303 61.300 0.027 0.000 1.368 105 I CB -0.210 37.793 38.000 0.005 0.000 1.058 105 I HN 0.108 nan 8.210 nan 0.000 0.410 106 L N 0.548 121.782 121.223 0.018 0.000 2.093 106 L HA -0.153 4.186 4.340 -0.000 0.000 0.208 106 L C 2.826 179.718 176.870 0.038 0.000 1.085 106 L CA 1.140 55.988 54.840 0.012 0.000 0.755 106 L CB -0.674 41.407 42.059 0.038 0.000 0.904 106 L HN 0.237 nan 8.230 nan 0.000 0.435 107 A N -0.153 122.727 122.820 0.099 0.000 1.969 107 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 107 A C 2.177 179.785 177.584 0.039 0.000 1.169 107 A CA 1.754 53.832 52.037 0.068 0.000 0.635 107 A CB -0.330 18.778 19.000 0.179 0.000 0.810 107 A HN 0.362 nan 8.150 nan 0.000 0.445 108 E N 0.268 120.502 120.200 0.057 0.000 2.152 108 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 108 E C 1.773 178.397 176.600 0.040 0.000 0.983 108 E CA 0.880 57.315 56.400 0.057 0.000 0.818 108 E CB -0.373 29.375 29.700 0.079 0.000 0.758 108 E HN 0.605 nan 8.360 nan 0.000 0.467 109 L N 0.238 121.468 121.223 0.012 0.000 2.141 109 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 109 L C 2.155 179.032 176.870 0.010 0.000 1.094 109 L CA 1.640 56.486 54.840 0.011 0.000 0.763 109 L CB -0.698 41.344 42.059 -0.028 0.000 0.908 109 L HN 0.264 nan 8.230 nan 0.000 0.437 110 T N -3.257 111.292 114.554 -0.008 0.000 3.169 110 T HA 0.213 4.562 4.350 -0.000 0.000 0.250 110 T C 1.298 175.979 174.700 -0.032 0.000 1.111 110 T CA 0.294 62.376 62.100 -0.030 0.000 1.010 110 T CB 0.104 68.944 68.868 -0.047 0.000 0.984 110 T HN 0.439 nan 8.240 nan 0.000 0.537 111 G N 2.369 111.163 108.800 -0.009 0.000 2.295 111 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 111 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 111 G C -0.078 174.807 174.900 -0.024 0.000 1.055 111 G CA -0.403 44.693 45.100 -0.006 0.000 0.922 111 G HN 0.572 nan 8.290 nan 0.000 0.503 112 R N -0.440 120.040 120.500 -0.033 0.000 2.758 112 R HA 0.459 4.799 4.340 -0.000 0.000 0.265 112 R C 1.672 177.956 176.300 -0.026 0.000 1.016 112 R CA -0.624 55.441 56.100 -0.059 0.000 1.040 112 R CB 0.487 30.709 30.300 -0.129 0.000 1.152 112 R HN 0.481 nan 8.270 nan 0.000 0.503 113 K N -0.268 120.114 120.400 -0.030 0.000 2.360 113 K HA -0.042 4.278 4.320 -0.000 0.000 0.201 113 K C 1.296 177.922 176.600 0.042 0.000 1.046 113 K CA 1.658 57.948 56.287 0.005 0.000 0.945 113 K CB -0.105 32.395 32.500 -0.001 0.000 0.750 113 K HN 0.643 nan 8.250 nan 0.000 0.464 114 G N 1.481 110.305 108.800 0.041 0.000 2.920 114 G HA2 0.090 4.050 3.960 -0.000 0.000 0.208 114 G HA3 0.090 4.050 3.960 -0.000 0.000 0.208 114 G C 0.510 175.519 174.900 0.182 0.000 1.159 114 G CA -0.007 45.190 45.100 0.163 0.000 0.784 114 G HN 0.407 nan 8.290 nan 0.000 0.535 115 G N -0.614 108.251 108.800 0.108 0.000 2.569 115 G HA2 0.236 4.196 3.960 -0.000 0.000 0.249 115 G HA3 0.236 4.196 3.960 -0.000 0.000 0.249 115 G C 1.409 176.375 174.900 0.109 0.000 1.216 115 G CA 0.180 45.346 45.100 0.109 0.000 0.845 115 G HN 0.543 nan 8.290 nan 0.000 0.568 116 C N -0.192 119.176 119.300 0.114 0.000 2.413 116 C HA 0.264 4.724 4.460 -0.000 0.000 0.292 116 C C 2.086 177.145 174.990 0.116 0.000 1.435 116 C CA 0.493 59.580 59.018 0.115 0.000 1.791 116 C CB -1.247 26.572 27.740 0.131 0.000 1.784 116 C HN 0.825 nan 8.230 nan 0.000 0.548 117 A N -0.999 121.890 122.820 0.116 0.000 2.610 117 A HA 0.424 4.744 4.320 -0.000 0.000 0.291 117 A C 0.961 178.593 177.584 0.079 0.000 1.116 117 A CA -0.167 51.934 52.037 0.106 0.000 0.963 117 A CB -0.131 18.965 19.000 0.160 0.000 1.220 117 A HN 0.328 nan 8.150 nan 0.000 0.530 118 K N -1.227 119.216 120.400 0.073 0.000 3.274 118 K HA -0.231 4.089 4.320 -0.000 0.000 0.300 118 K C 0.919 177.547 176.600 0.045 0.000 1.230 118 K CA 1.203 57.525 56.287 0.059 0.000 0.884 118 K CB -2.094 30.445 32.500 0.063 0.000 1.242 118 K HN 1.874 nan 8.250 nan 0.000 0.467 119 G N 0.055 108.889 108.800 0.058 0.000 2.137 119 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.237 119 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.237 119 G C 0.763 175.696 174.900 0.055 0.000 1.002 119 G CA 0.666 45.795 45.100 0.048 0.000 0.702 119 G HN 0.251 nan 8.290 nan 0.000 0.515 120 K N -0.232 120.213 120.400 0.074 0.000 2.284 120 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 120 K C 2.437 179.109 176.600 0.120 0.000 1.048 120 K CA 1.240 57.571 56.287 0.074 0.000 0.987 120 K CB -0.009 32.531 32.500 0.068 0.000 0.800 120 K HN 0.426 nan 8.250 nan 0.000 0.486 121 G N 0.182 109.087 108.800 0.176 0.000 2.641 121 G HA2 0.293 4.253 3.960 -0.000 0.000 0.207 121 G HA3 0.293 4.253 3.960 -0.000 0.000 0.207 121 G C 0.623 175.704 174.900 0.302 0.000 1.137 121 G CA 0.613 45.887 45.100 0.290 0.000 0.824 121 G HN 0.479 nan 8.290 nan 0.000 0.547 122 G N -0.469 108.452 108.800 0.201 0.000 2.615 122 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 122 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 122 G C 0.322 175.315 174.900 0.156 0.000 1.339 122 G CA 0.230 45.429 45.100 0.165 0.000 0.884 122 G HN 1.091 nan 8.290 nan 0.000 0.559 128 A N 0.583 123.600 122.820 0.328 0.000 2.493 128 A HA 0.710 5.030 4.320 -0.000 0.000 0.300 128 A C -1.639 175.993 177.584 0.079 0.000 1.152 128 A CA -1.094 51.059 52.037 0.193 0.000 0.643 128 A CB 1.234 20.344 19.000 0.183 0.000 1.316 128 A HN 0.545 nan 8.150 nan 0.000 0.469 129 K N 1.422 121.841 120.400 0.031 0.000 2.430 129 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 129 K C 0.083 176.660 176.600 -0.037 0.000 1.063 129 K CA 1.173 57.451 56.287 -0.015 0.000 1.071 129 K CB -0.669 31.823 32.500 -0.014 0.000 0.899 129 K HN 0.592 nan 8.250 nan 0.000 0.473 130 N N 2.051 120.681 118.700 -0.117 0.000 2.714 130 N HA -0.279 4.461 4.740 -0.000 0.000 0.250 130 N C -1.202 174.248 175.510 -0.100 0.000 1.117 130 N CA 1.128 54.113 53.050 -0.107 0.000 0.719 130 N CB -1.535 36.891 38.487 -0.101 0.000 1.081 130 N HN 0.464 nan 8.380 nan 0.000 0.557 131 F N 0.612 120.304 119.950 -0.431 0.000 2.496 131 F HA 0.385 4.912 4.527 0.000 0.000 0.341 131 F C -0.504 175.093 175.800 -0.339 0.000 1.134 131 F CA -1.238 56.620 58.000 -0.237 0.000 0.968 131 F CB 0.497 39.440 39.000 -0.096 0.000 1.205 131 F HN -0.004 nan 8.300 nan 0.000 0.436 132 Y N 4.880 124.920 120.300 -0.433 0.000 2.801 132 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 132 Y C 1.126 176.634 175.900 -0.653 0.000 1.088 132 Y CA -0.179 57.737 58.100 -0.307 0.000 1.444 132 Y CB -0.162 38.244 38.460 -0.089 0.000 1.251 132 Y HN 0.884 nan 8.280 nan 0.000 0.522 133 G N -0.469 107.509 108.800 -1.369 0.000 2.757 133 G HA2 0.266 4.226 3.960 -0.000 0.000 0.638 133 G HA3 0.266 4.226 3.960 -0.000 0.000 0.638 133 G C 0.098 174.578 174.900 -0.699 0.000 1.344 133 G CA -0.298 44.143 45.100 -1.098 0.000 0.855 133 G HN 1.180 nan 8.290 nan 0.000 0.537 134 G N -0.690 107.942 108.800 -0.281 0.000 2.742 134 G HA2 0.082 4.042 3.960 -0.000 0.000 0.257 134 G HA3 0.082 4.042 3.960 -0.000 0.000 0.257 134 G C -0.403 174.429 174.900 -0.113 0.000 1.143 134 G CA 0.560 45.532 45.100 -0.214 0.000 1.064 134 G HN 1.410 nan 8.290 nan 0.000 0.529 135 N N -0.363 118.310 118.700 -0.045 0.000 2.310 135 N HA 0.538 5.278 4.740 -0.000 0.000 0.292 135 N C 1.114 176.687 175.510 0.105 0.000 1.049 135 N CA -0.077 53.015 53.050 0.070 0.000 0.849 135 N CB 1.902 40.398 38.487 0.015 0.000 1.532 135 N HN 0.372 nan 8.380 nan 0.000 0.479 136 G N 1.047 109.961 108.800 0.190 0.000 2.603 136 G HA2 0.034 3.994 3.960 -0.000 0.000 0.214 136 G HA3 0.034 3.994 3.960 -0.000 0.000 0.214 136 G C 0.594 175.550 174.900 0.093 0.000 1.140 136 G CA 0.327 45.504 45.100 0.128 0.000 0.800 136 G HN 0.476 nan 8.290 nan 0.000 0.533 137 I N 2.588 123.215 120.570 0.094 0.000 2.322 137 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 137 I C 0.333 176.484 176.117 0.057 0.000 1.060 137 I CA -1.212 60.123 61.300 0.059 0.000 1.309 137 I CB 0.697 38.725 38.000 0.047 0.000 1.415 137 I HN -0.279 nan 8.210 nan 0.000 0.492 138 V N 7.258 127.212 119.914 0.066 0.000 2.539 138 V HA 0.171 4.291 4.120 -0.000 0.000 0.300 138 V C 1.484 177.586 176.094 0.013 0.000 1.019 138 V CA 1.593 63.933 62.300 0.067 0.000 1.160 138 V CB -0.031 31.837 31.823 0.076 0.000 0.901 138 V HN 1.150 nan 8.190 nan 0.000 0.481 139 G N 4.329 113.121 108.800 -0.014 0.000 2.268 139 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 139 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 139 G C 1.065 175.920 174.900 -0.076 0.000 1.010 139 G CA 0.495 45.550 45.100 -0.075 0.000 0.618 139 G HN 1.351 nan 8.290 nan 0.000 0.516 140 A N 0.795 123.594 122.820 -0.034 0.000 1.978 140 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 140 A C 2.245 179.811 177.584 -0.031 0.000 1.170 140 A CA 2.516 54.537 52.037 -0.025 0.000 0.636 140 A CB -0.397 18.604 19.000 0.002 0.000 0.810 140 A HN 1.091 nan 8.150 nan 0.000 0.448 141 Q N 0.113 119.894 119.800 -0.032 0.000 2.436 141 Q HA -0.042 4.298 4.340 -0.000 0.000 0.209 141 Q C 1.633 177.616 176.000 -0.027 0.000 0.965 141 Q CA 1.653 57.436 55.803 -0.032 0.000 0.910 141 Q CB -0.794 27.919 28.738 -0.041 0.000 0.980 141 Q HN 0.397 nan 8.270 nan 0.000 0.491 142 V N 1.794 121.679 119.914 -0.049 0.000 2.323 142 V HA -0.111 4.009 4.120 -0.000 0.000 0.244 142 V C -0.549 175.557 176.094 0.019 0.000 1.041 142 V CA 1.614 63.901 62.300 -0.023 0.000 1.025 142 V CB -1.491 30.208 31.823 -0.206 0.000 0.656 142 V HN 0.275 nan 8.190 nan 0.000 0.451 143 P HA -0.084 nan 4.420 nan 0.000 0.217 143 P C 1.957 179.259 177.300 0.002 0.000 1.150 143 P CA 1.252 64.353 63.100 0.003 0.000 0.832 143 P CB -0.025 31.664 31.700 -0.019 0.000 0.787 144 L N -1.091 120.116 121.223 -0.027 0.000 2.012 144 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 144 L C 2.620 179.429 176.870 -0.101 0.000 1.073 144 L CA 1.991 56.792 54.840 -0.064 0.000 0.748 144 L CB -1.690 40.330 42.059 -0.065 0.000 0.891 144 L HN 0.094 nan 8.230 nan 0.000 0.431 145 G N -0.449 108.310 108.800 -0.069 0.000 2.418 145 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 145 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 145 G C 1.752 176.602 174.900 -0.082 0.000 1.158 145 G CA 0.810 45.856 45.100 -0.088 0.000 0.771 145 G HN 0.479 nan 8.290 nan 0.000 0.545 146 A N 0.718 123.539 122.820 0.000 0.000 1.972 146 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 146 A C 2.645 180.246 177.584 0.030 0.000 1.169 146 A CA 1.970 54.038 52.037 0.052 0.000 0.635 146 A CB -0.815 18.293 19.000 0.180 0.000 0.810 146 A HN 0.498 nan 8.150 nan 0.000 0.446 147 G N -0.022 108.768 108.800 -0.016 0.000 2.403 147 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 147 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 147 G C 1.477 176.298 174.900 -0.132 0.000 1.154 147 G CA 1.017 46.087 45.100 -0.051 0.000 0.784 147 G HN 0.480 nan 8.290 nan 0.000 0.538 148 I N 1.321 121.767 120.570 -0.207 0.000 2.315 148 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 148 I C 3.206 179.185 176.117 -0.230 0.000 1.117 148 I CA 0.831 61.938 61.300 -0.321 0.000 1.404 148 I CB -0.094 37.621 38.000 -0.475 0.000 1.071 148 I HN 0.229 nan 8.210 nan 0.000 0.419 149 A N 0.724 123.465 122.820 -0.132 0.000 1.930 149 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 149 A C 2.240 179.811 177.584 -0.022 0.000 1.175 149 A CA 1.267 53.266 52.037 -0.065 0.000 0.627 149 A CB -0.679 18.294 19.000 -0.046 0.000 0.815 149 A HN 0.368 nan 8.150 nan 0.000 0.443 150 L N -0.064 121.154 121.223 -0.008 0.000 2.017 150 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 150 L C 2.653 179.521 176.870 -0.004 0.000 1.073 150 L CA 2.278 57.128 54.840 0.017 0.000 0.745 150 L CB -0.789 41.272 42.059 0.003 0.000 0.894 150 L HN 0.334 nan 8.230 nan 0.000 0.432 151 A N -1.427 121.344 122.820 -0.083 0.000 1.933 151 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 151 A C 2.394 179.967 177.584 -0.017 0.000 1.175 151 A CA 1.805 53.783 52.037 -0.099 0.000 0.628 151 A CB -1.485 17.402 19.000 -0.188 0.000 0.814 151 A HN 0.647 nan 8.150 nan 0.000 0.444 152 C N -0.753 118.518 119.300 -0.047 0.000 2.429 152 C HA -0.076 4.383 4.460 -0.000 0.000 0.277 152 C C 2.709 177.731 174.990 0.053 0.000 1.262 152 C CA 1.389 60.413 59.018 0.009 0.000 1.733 152 C CB -0.943 26.808 27.740 0.018 0.000 2.010 152 C HN 0.742 nan 8.230 nan 0.000 0.483 153 K N -0.544 119.889 120.400 0.055 0.000 2.057 153 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 153 K C 2.077 178.719 176.600 0.070 0.000 1.050 153 K CA 1.493 57.813 56.287 0.055 0.000 0.935 153 K CB -0.446 32.086 32.500 0.054 0.000 0.715 153 K HN 0.559 nan 8.250 nan 0.000 0.439 154 Y N 1.914 122.186 120.300 -0.048 0.000 2.224 154 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 154 Y C 1.672 177.550 175.900 -0.037 0.000 1.146 154 Y CA 1.824 59.891 58.100 -0.055 0.000 1.182 154 Y CB -0.004 38.413 38.460 -0.071 0.000 0.983 154 Y HN 0.234 nan 8.280 nan 0.000 0.524 155 N N -0.285 118.536 118.700 0.201 0.000 2.446 155 N HA 0.024 4.764 4.740 -0.000 0.000 0.179 155 N C 1.222 176.766 175.510 0.058 0.000 1.054 155 N CA 1.100 54.227 53.050 0.129 0.000 0.905 155 N CB -0.320 38.233 38.487 0.110 0.000 0.973 155 N HN 0.404 nan 8.380 nan 0.000 0.448 156 G N 1.741 110.564 108.800 0.040 0.000 2.323 156 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.292 156 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.292 156 G C 0.652 175.568 174.900 0.027 0.000 1.040 156 G CA 0.337 45.448 45.100 0.018 0.000 0.942 156 G HN 0.218 nan 8.290 nan 0.000 0.506 157 K N -0.020 120.407 120.400 0.046 0.000 2.373 157 K HA 0.237 4.557 4.320 -0.000 0.000 0.202 157 K C 0.850 177.478 176.600 0.046 0.000 1.025 157 K CA 0.317 56.633 56.287 0.047 0.000 1.115 157 K CB 0.478 33.018 32.500 0.066 0.000 0.858 157 K HN 0.415 nan 8.250 nan 0.000 0.525 158 D N 1.268 121.693 120.400 0.042 0.000 3.076 158 D HA -0.149 4.490 4.640 -0.000 0.000 0.218 158 D C -0.691 175.641 176.300 0.052 0.000 1.156 158 D CA 0.970 54.992 54.000 0.036 0.000 0.921 158 D CB -0.799 40.015 40.800 0.023 0.000 1.113 158 D HN 0.385 nan 8.370 nan 0.000 0.418 159 E N -0.136 120.114 120.200 0.084 0.000 2.349 159 E HA 0.467 4.817 4.350 -0.000 0.000 0.265 159 E C 0.513 177.189 176.600 0.127 0.000 1.064 159 E CA -0.673 55.798 56.400 0.119 0.000 0.886 159 E CB 1.668 31.494 29.700 0.211 0.000 1.036 159 E HN 0.175 nan 8.360 nan 0.000 0.413 160 V N -1.410 118.582 119.914 0.129 0.000 3.113 160 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 160 V C -0.770 175.412 176.094 0.146 0.000 1.125 160 V CA -0.995 61.366 62.300 0.102 0.000 1.026 160 V CB 1.823 33.682 31.823 0.061 0.000 1.080 160 V HN 0.861 nan 8.190 nan 0.000 0.444 161 C N 3.406 122.752 119.300 0.076 0.000 2.396 161 C HA 0.814 5.274 4.460 -0.000 0.000 0.321 161 C C -0.767 174.222 174.990 -0.002 0.000 1.233 161 C CA -0.389 58.674 59.018 0.075 0.000 1.440 161 C CB 0.071 27.814 27.740 0.006 0.000 2.110 161 C HN 0.887 nan 8.230 nan 0.000 0.473 162 L N 5.419 126.659 121.223 0.027 0.000 2.282 162 L HA 0.526 4.866 4.340 -0.000 0.000 0.288 162 L C 0.554 177.410 176.870 -0.023 0.000 1.033 162 L CA 0.590 55.424 54.840 -0.010 0.000 0.807 162 L CB 1.731 43.794 42.059 0.007 0.000 1.209 162 L HN 0.706 nan 8.230 nan 0.000 0.423 163 T N 4.547 119.083 114.554 -0.030 0.000 2.809 163 T HA 0.636 4.986 4.350 -0.000 0.000 0.296 163 T C -0.335 174.432 174.700 0.112 0.000 1.015 163 T CA -0.446 61.671 62.100 0.028 0.000 0.954 163 T CB 0.691 69.591 68.868 0.053 0.000 0.950 163 T HN 0.064 nan 8.240 nan 0.000 0.450 164 L N 4.288 125.517 121.223 0.010 0.000 2.334 164 L HA 0.716 5.055 4.340 -0.000 0.000 0.275 164 L C -0.524 176.389 176.870 0.070 0.000 1.036 164 L CA -0.754 54.064 54.840 -0.037 0.000 0.807 164 L CB 0.597 42.525 42.059 -0.219 0.000 1.231 164 L HN 0.694 nan 8.230 nan 0.000 0.438 165 Y N -0.613 119.629 120.300 -0.096 0.000 2.552 165 Y HA 0.825 5.375 4.550 -0.000 0.000 0.337 165 Y C 0.017 175.837 175.900 -0.134 0.000 1.094 165 Y CA -1.547 56.481 58.100 -0.120 0.000 1.028 165 Y CB 0.713 39.118 38.460 -0.092 0.000 1.321 165 Y HN 0.634 nan 8.280 nan 0.000 0.456 166 G N 0.485 109.249 108.800 -0.059 0.000 2.562 166 G HA2 0.302 4.262 3.960 -0.000 0.000 0.275 166 G HA3 0.302 4.262 3.960 -0.000 0.000 0.275 166 G C -0.158 174.644 174.900 -0.164 0.000 1.196 166 G CA -0.194 44.818 45.100 -0.147 0.000 0.908 166 G HN 0.933 nan 8.290 nan 0.000 0.524 167 D N -0.995 119.222 120.400 -0.306 0.000 2.178 167 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 167 D C 2.107 178.307 176.300 -0.165 0.000 0.980 167 D CA 1.264 54.953 54.000 -0.518 0.000 0.842 167 D CB -0.212 40.214 40.800 -0.624 0.000 0.948 167 D HN 0.461 nan 8.370 nan 0.000 0.472 168 G N 0.606 109.371 108.800 -0.059 0.000 2.402 168 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 168 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 168 G C 1.744 176.675 174.900 0.051 0.000 1.162 168 G CA 0.755 45.863 45.100 0.013 0.000 0.777 168 G HN 0.450 nan 8.290 nan 0.000 0.539 169 A N 1.020 123.879 122.820 0.064 0.000 2.067 169 A HA 0.372 4.692 4.320 -0.000 0.000 0.219 169 A C 2.667 180.303 177.584 0.088 0.000 1.158 169 A CA 1.742 53.826 52.037 0.078 0.000 0.661 169 A CB -0.512 18.548 19.000 0.100 0.000 0.801 169 A HN 0.759 nan 8.150 nan 0.000 0.452 170 A N 0.328 123.256 122.820 0.180 0.000 2.131 170 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 170 A C 1.490 179.205 177.584 0.219 0.000 1.158 170 A CA 1.474 53.655 52.037 0.239 0.000 0.665 170 A CB -0.425 18.795 19.000 0.367 0.000 0.795 170 A HN 0.546 nan 8.150 nan 0.000 0.460 171 N N 0.208 119.026 118.700 0.197 0.000 2.268 171 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 171 N C -0.218 175.390 175.510 0.162 0.000 1.124 171 N CA 0.117 53.298 53.050 0.219 0.000 0.838 171 N CB 0.226 38.799 38.487 0.143 0.000 0.994 171 N HN 0.471 nan 8.380 nan 0.000 0.489 172 Q N -0.030 119.831 119.800 0.101 0.000 2.304 172 Q HA 0.175 4.515 4.340 -0.000 0.000 0.260 172 Q C 1.287 177.349 176.000 0.104 0.000 0.965 172 Q CA -0.110 55.718 55.803 0.042 0.000 0.898 172 Q CB 1.316 30.029 28.738 -0.042 0.000 1.196 172 Q HN 0.240 nan 8.270 nan 0.000 0.402 173 G N 2.785 111.626 108.800 0.068 0.000 2.440 173 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 173 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 173 G C 1.152 176.094 174.900 0.069 0.000 1.154 173 G CA 0.984 46.136 45.100 0.087 0.000 0.767 173 G HN 0.757 nan 8.290 nan 0.000 0.552 174 Q N -0.019 119.765 119.800 -0.027 0.000 2.234 174 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 174 Q C 2.382 178.252 176.000 -0.218 0.000 0.980 174 Q CA 1.076 56.827 55.803 -0.086 0.000 0.869 174 Q CB -0.461 28.229 28.738 -0.081 0.000 0.912 174 Q HN 0.513 nan 8.270 nan 0.000 0.436 175 I N 0.104 120.462 120.570 -0.353 0.000 2.286 175 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 175 I C 1.637 177.063 176.117 -1.151 0.000 1.115 175 I CA 1.210 62.018 61.300 -0.820 0.000 1.392 175 I CB -0.224 37.148 38.000 -1.046 0.000 1.065 175 I HN 0.127 nan 8.210 nan 0.000 0.418 176 F N 1.036 120.619 119.950 -0.612 0.000 2.259 176 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 176 F C 2.459 178.146 175.800 -0.187 0.000 1.088 176 F CA 0.985 58.760 58.000 -0.375 0.000 1.358 176 F CB -0.466 38.461 39.000 -0.122 0.000 1.040 176 F HN 0.052 nan 8.300 nan 0.000 0.505 177 E N 0.278 120.464 120.200 -0.023 0.000 2.106 177 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 177 E C 2.437 179.000 176.600 -0.063 0.000 0.984 177 E CA 0.988 57.378 56.400 -0.017 0.000 0.806 177 E CB -0.337 29.347 29.700 -0.026 0.000 0.750 177 E HN 0.377 nan 8.360 nan 0.000 0.458 178 A N 0.891 123.614 122.820 -0.162 0.000 1.930 178 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 178 A C 1.806 179.377 177.584 -0.022 0.000 1.175 178 A CA 1.119 53.096 52.037 -0.102 0.000 0.627 178 A CB -0.647 18.260 19.000 -0.155 0.000 0.815 178 A HN 0.202 nan 8.150 nan 0.000 0.443 179 Y N 0.259 120.414 120.300 -0.240 0.000 2.145 179 Y HA -0.112 4.438 4.550 -0.000 0.000 0.286 179 Y C 1.588 177.583 175.900 0.158 0.000 1.145 179 Y CA 0.408 58.386 58.100 -0.205 0.000 1.148 179 Y CB -1.345 36.916 38.460 -0.333 0.000 0.981 179 Y HN 0.456 nan 8.280 nan 0.000 0.507 183 A N -0.022 122.910 122.820 0.186 0.000 1.897 183 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 183 A C 1.965 179.559 177.584 0.017 0.000 1.181 183 A CA 1.787 53.919 52.037 0.159 0.000 0.620 183 A CB -0.581 18.564 19.000 0.241 0.000 0.821 183 A HN 1.080 nan 8.150 nan 0.000 0.443 184 L N -1.379 119.751 121.223 -0.156 0.000 2.042 184 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 184 L C 1.660 178.510 176.870 -0.034 0.000 1.076 184 L CA 1.653 56.349 54.840 -0.240 0.000 0.749 184 L CB -0.409 41.314 42.059 -0.559 0.000 0.893 184 L HN 0.629 nan 8.230 nan 0.000 0.432 185 W N 0.113 121.446 121.300 0.054 0.000 3.239 185 W HA 0.251 4.911 4.660 -0.000 0.000 0.348 185 W C 0.466 177.016 176.519 0.052 0.000 1.183 185 W CA -0.542 56.831 57.345 0.047 0.000 1.819 185 W CB -0.822 28.669 29.460 0.051 0.000 1.091 185 W HN 0.115 nan 8.180 nan 0.000 0.629 186 K N 0.815 121.359 120.400 0.239 0.000 3.451 186 K HA -0.213 4.107 4.320 -0.000 0.000 0.273 186 K C -0.070 176.633 176.600 0.171 0.000 0.944 186 K CA 0.319 56.711 56.287 0.175 0.000 0.734 186 K CB -2.003 30.568 32.500 0.119 0.000 1.437 186 K HN 0.158 nan 8.250 nan 0.000 0.454 187 L N 1.684 123.029 121.223 0.203 0.000 2.397 187 L HA 0.183 4.523 4.340 -0.000 0.000 0.271 187 L C -1.143 175.785 176.870 0.096 0.000 1.148 187 L CA -1.922 53.012 54.840 0.157 0.000 0.825 187 L CB 0.275 42.446 42.059 0.185 0.000 1.117 187 L HN 0.022 nan 8.230 nan 0.000 0.456 188 P HA 0.020 nan 4.420 nan 0.000 0.230 188 P C -0.556 176.737 177.300 -0.011 0.000 1.791 188 P CA -0.092 63.032 63.100 0.040 0.000 1.020 188 P CB -0.066 31.657 31.700 0.039 0.000 1.977 189 C N 3.921 123.178 119.300 -0.072 0.000 2.322 189 C HA 0.506 4.966 4.460 -0.000 0.000 0.324 189 C C 0.214 174.992 174.990 -0.354 0.000 1.284 189 C CA -0.850 58.002 59.018 -0.277 0.000 1.606 189 C CB -0.401 27.047 27.740 -0.486 0.000 2.251 189 C HN 0.345 nan 8.230 nan 0.000 0.502 190 I N 6.955 127.367 120.570 -0.265 0.000 2.307 190 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 190 I C -0.622 175.414 176.117 -0.135 0.000 1.054 190 I CA -0.056 61.165 61.300 -0.132 0.000 1.218 190 I CB 0.193 38.181 38.000 -0.020 0.000 1.398 190 I HN 0.490 nan 8.210 nan 0.000 0.475 191 F N 6.942 126.976 119.950 0.140 0.000 2.472 191 F HA 0.375 4.902 4.527 -0.000 0.000 0.364 191 F C 0.459 176.351 175.800 0.153 0.000 1.090 191 F CA -0.141 57.998 58.000 0.231 0.000 1.188 191 F CB 0.375 39.587 39.000 0.353 0.000 1.105 191 F HN 0.239 nan 8.300 nan 0.000 0.536 192 I N 3.775 124.481 120.570 0.225 0.000 2.418 192 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 192 I C -0.907 174.938 176.117 -0.455 0.000 1.008 192 I CA -0.604 60.668 61.300 -0.048 0.000 1.104 192 I CB 1.711 39.683 38.000 -0.047 0.000 1.264 192 I HN 0.542 nan 8.210 nan 0.000 0.438 193 C N 6.744 125.734 119.300 -0.517 0.000 2.251 193 C HA 0.319 4.779 4.460 -0.000 0.000 0.323 193 C C 0.372 175.113 174.990 -0.415 0.000 1.241 193 C CA -0.422 58.120 59.018 -0.794 0.000 1.601 193 C CB -0.317 27.057 27.740 -0.610 0.000 2.251 193 C HN 0.723 nan 8.230 nan 0.000 0.488 194 E N 4.123 124.100 120.200 -0.372 0.000 2.003 194 E HA 0.055 4.405 4.350 -0.000 0.000 0.279 194 E C -0.329 176.129 176.600 -0.237 0.000 1.132 194 E CA 0.048 56.318 56.400 -0.216 0.000 0.888 194 E CB 0.333 29.948 29.700 -0.140 0.000 1.056 194 E HN 0.591 nan 8.360 nan 0.000 0.399 195 N N 3.364 121.939 118.700 -0.209 0.000 2.521 195 N HA 0.003 4.743 4.740 -0.000 0.000 0.236 195 N C -0.354 175.086 175.510 -0.117 0.000 1.067 195 N CA -0.444 52.477 53.050 -0.213 0.000 0.939 195 N CB 0.222 38.616 38.487 -0.154 0.000 1.201 195 N HN 0.286 nan 8.380 nan 0.000 0.511 196 N N 2.809 121.435 118.700 -0.124 0.000 2.321 196 N HA 0.159 4.899 4.740 -0.000 0.000 0.242 196 N C -0.041 175.370 175.510 -0.165 0.000 1.141 196 N CA -0.351 52.639 53.050 -0.100 0.000 0.864 196 N CB 0.060 38.492 38.487 -0.092 0.000 1.100 196 N HN 0.541 nan 8.380 nan 0.000 0.510 197 R N -2.391 117.981 120.500 -0.213 0.000 3.943 197 R HA -0.244 4.096 4.340 -0.000 0.000 0.459 197 R C -1.005 174.855 176.300 -0.734 0.000 0.939 197 R CA 1.663 57.490 56.100 -0.455 0.000 1.515 197 R CB -1.859 28.081 30.300 -0.599 0.000 2.164 197 R HN 0.382 nan 8.270 nan 0.000 0.516 198 Y N -0.546 119.731 120.300 -0.039 0.000 2.421 198 Y HA 0.619 5.169 4.550 -0.000 0.000 0.339 198 Y C 0.888 176.740 175.900 -0.080 0.000 0.996 198 Y CA -0.353 57.714 58.100 -0.056 0.000 1.046 198 Y CB 2.151 40.585 38.460 -0.043 0.000 1.226 198 Y HN 0.100 nan 8.280 nan 0.000 0.445 202 T N 2.633 117.046 114.554 -0.235 0.000 2.753 202 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 202 T C 0.698 175.438 174.700 0.066 0.000 0.981 202 T CA 0.201 62.269 62.100 -0.054 0.000 0.956 202 T CB 1.418 70.262 68.868 -0.040 0.000 0.936 202 T HN 0.588 nan 8.240 nan 0.000 0.463 203 S N 2.377 118.178 115.700 0.169 0.000 2.573 203 S HA 0.065 4.535 4.470 -0.000 0.000 0.277 203 S C 1.990 176.613 174.600 0.038 0.000 1.346 203 S CA -0.410 57.872 58.200 0.136 0.000 1.034 203 S CB 0.497 63.804 63.200 0.177 0.000 0.879 203 S HN 0.655 nan 8.310 nan 0.000 0.528 204 V N -0.412 119.493 119.914 -0.015 0.000 2.392 204 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 204 V C 2.011 178.143 176.094 0.063 0.000 1.059 204 V CA 2.028 64.372 62.300 0.072 0.000 1.051 204 V CB -1.553 30.359 31.823 0.147 0.000 0.658 204 V HN 0.857 nan 8.190 nan 0.000 0.455 205 E N 0.585 120.806 120.200 0.034 0.000 2.204 205 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 205 E C 2.334 178.951 176.600 0.028 0.000 0.990 205 E CA 1.141 57.556 56.400 0.025 0.000 0.821 205 E CB -0.322 29.393 29.700 0.025 0.000 0.750 205 E HN 0.620 nan 8.360 nan 0.000 0.477 206 R N -0.480 120.044 120.500 0.039 0.000 2.254 206 R HA 0.263 4.603 4.340 -0.000 0.000 0.195 206 R C 1.579 177.897 176.300 0.030 0.000 0.957 206 R CA 0.794 56.915 56.100 0.034 0.000 1.024 206 R CB 0.378 30.703 30.300 0.042 0.000 0.952 206 R HN 0.125 nan 8.270 nan 0.000 0.484 207 A N 0.493 123.338 122.820 0.041 0.000 2.167 207 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 207 A C 0.640 178.258 177.584 0.056 0.000 1.198 207 A CA 0.206 52.270 52.037 0.045 0.000 0.863 207 A CB 0.624 19.655 19.000 0.053 0.000 0.904 207 A HN 0.176 nan 8.150 nan 0.000 0.484 208 A N -0.740 122.113 122.820 0.055 0.000 2.343 208 A HA 0.677 4.997 4.320 -0.000 0.000 0.308 208 A C 0.938 178.511 177.584 -0.017 0.000 1.092 208 A CA 0.137 52.195 52.037 0.035 0.000 0.751 208 A CB 1.016 20.050 19.000 0.057 0.000 1.203 208 A HN 0.926 nan 8.150 nan 0.000 0.452 209 A N 1.575 124.378 122.820 -0.028 0.000 1.972 209 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 209 A C 1.342 178.884 177.584 -0.071 0.000 1.169 209 A CA 1.925 53.937 52.037 -0.042 0.000 0.635 209 A CB -0.179 18.795 19.000 -0.043 0.000 0.810 209 A HN 1.357 nan 8.150 nan 0.000 0.446 210 S N -1.045 114.590 115.700 -0.108 0.000 2.561 210 S HA 0.409 4.879 4.470 -0.000 0.000 0.303 210 S C 0.559 174.976 174.600 -0.305 0.000 1.110 210 S CA 0.118 58.218 58.200 -0.167 0.000 1.034 210 S CB 1.250 64.351 63.200 -0.165 0.000 1.010 210 S HN 0.495 nan 8.310 nan 0.000 0.482 211 T N 0.317 114.688 114.554 -0.304 0.000 3.163 211 T HA 0.271 4.621 4.350 -0.000 0.000 0.252 211 T C -0.296 174.089 174.700 -0.524 0.000 1.056 211 T CA -0.264 61.547 62.100 -0.481 0.000 0.947 211 T CB -0.245 68.520 68.868 -0.173 0.000 1.016 211 T HN 0.465 nan 8.240 nan 0.000 0.554 212 D N 1.766 121.930 120.400 -0.393 0.000 2.564 212 D HA 0.216 4.856 4.640 -0.000 0.000 0.226 212 D C 0.175 176.316 176.300 -0.264 0.000 1.149 212 D CA -0.377 53.506 54.000 -0.196 0.000 0.994 212 D CB 0.259 40.936 40.800 -0.206 0.000 1.029 212 D HN 0.320 nan 8.370 nan 0.000 0.517 213 Y N 0.297 120.634 120.300 0.061 0.000 2.256 213 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 213 Y C 2.147 178.059 175.900 0.020 0.000 1.155 213 Y CA 0.911 59.034 58.100 0.039 0.000 1.203 213 Y CB -0.709 37.781 38.460 0.050 0.000 0.980 213 Y HN 0.465 nan 8.280 nan 0.000 0.530 214 Y N -0.573 119.734 120.300 0.012 0.000 2.616 214 Y HA 0.108 4.658 4.550 -0.000 0.000 0.296 214 Y C 1.167 176.951 175.900 -0.194 0.000 1.154 214 Y CA -0.031 58.038 58.100 -0.051 0.000 1.325 214 Y CB -0.752 37.691 38.460 -0.028 0.000 1.007 214 Y HN -0.022 nan 8.280 nan 0.000 0.542 215 K N -0.228 119.726 120.400 -0.744 0.000 2.380 215 K HA 0.182 4.502 4.320 -0.000 0.000 0.198 215 K C 1.602 177.817 176.600 -0.641 0.000 1.070 215 K CA -0.245 55.409 56.287 -1.055 0.000 1.040 215 K CB 0.300 32.031 32.500 -1.283 0.000 0.903 215 K HN 0.051 nan 8.250 nan 0.000 0.549 216 R N 0.769 121.045 120.500 -0.374 0.000 2.170 216 R HA -0.089 4.251 4.340 -0.000 0.000 0.242 216 R C 2.025 178.124 176.300 -0.335 0.000 1.145 216 R CA 1.341 57.325 56.100 -0.193 0.000 0.984 216 R CB -0.885 29.426 30.300 0.019 0.000 0.869 216 R HN 0.305 nan 8.270 nan 0.000 0.455 217 G N 0.735 109.141 108.800 -0.657 0.000 2.535 217 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 217 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 217 G C 0.507 174.871 174.900 -0.895 0.000 1.122 217 G CA 0.976 45.403 45.100 -1.120 0.000 0.769 217 G HN 0.377 nan 8.290 nan 0.000 0.549 218 D N 0.200 120.298 120.400 -0.502 0.000 4.542 218 D HA -0.334 4.306 4.640 -0.000 0.000 0.206 218 D C 1.502 177.710 176.300 -0.154 0.000 0.668 218 D CA 2.524 56.352 54.000 -0.288 0.000 1.597 218 D CB -1.684 38.938 40.800 -0.296 0.000 0.989 218 D HN 0.589 nan 8.370 nan 0.000 0.426 219 F N 0.372 120.337 119.950 0.025 0.000 2.748 219 F HA 0.393 4.920 4.527 -0.000 0.000 0.299 219 F C 1.086 176.887 175.800 0.002 0.000 1.154 219 F CA -0.157 57.850 58.000 0.012 0.000 1.446 219 F CB -0.463 38.541 39.000 0.006 0.000 1.112 219 F HN 0.059 nan 8.300 nan 0.000 0.584 220 I N 4.182 124.655 120.570 -0.161 0.000 2.353 220 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 220 I C -1.979 174.139 176.117 0.002 0.000 0.992 220 I CA -2.343 58.942 61.300 -0.026 0.000 1.268 220 I CB 1.288 39.190 38.000 -0.165 0.000 1.387 220 I HN -0.202 nan 8.210 nan 0.000 0.478 221 P HA 0.195 nan 4.420 nan 0.000 0.269 221 P C -0.327 177.002 177.300 0.049 0.000 1.215 221 P CA 0.033 63.139 63.100 0.011 0.000 0.780 221 P CB 1.125 32.790 31.700 -0.059 0.000 0.898 222 G N 0.888 109.776 108.800 0.148 0.000 2.682 222 G HA2 0.698 4.658 3.960 -0.000 0.000 0.290 222 G HA3 0.698 4.658 3.960 -0.000 0.000 0.290 222 G C -1.493 173.576 174.900 0.282 0.000 1.425 222 G CA -0.940 44.272 45.100 0.187 0.000 0.807 222 G HN 0.670 nan 8.290 nan 0.000 0.482 223 L N -2.222 119.137 121.223 0.227 0.000 2.506 223 L HA 0.856 5.196 4.340 -0.000 0.000 0.257 223 L C -0.894 175.878 176.870 -0.164 0.000 0.964 223 L CA -1.220 53.648 54.840 0.048 0.000 0.836 223 L CB 2.462 44.500 42.059 -0.036 0.000 1.384 223 L HN 0.610 nan 8.230 nan 0.000 0.410 224 R N 1.781 121.970 120.500 -0.517 0.000 2.346 224 R HA 0.815 5.155 4.340 -0.000 0.000 0.311 224 R C -1.411 174.726 176.300 -0.271 0.000 0.983 224 R CA -0.435 55.365 56.100 -0.500 0.000 0.880 224 R CB 1.835 31.628 30.300 -0.846 0.000 1.100 224 R HN 0.658 nan 8.270 nan 0.000 0.453 225 V N 2.797 122.609 119.914 -0.169 0.000 2.864 225 V HA 0.184 4.304 4.120 -0.000 0.000 0.314 225 V C -0.492 175.548 176.094 -0.090 0.000 1.073 225 V CA -0.950 61.280 62.300 -0.117 0.000 0.956 225 V CB 1.892 33.665 31.823 -0.083 0.000 1.023 225 V HN 0.748 nan 8.190 nan 0.000 0.435 226 D N 2.615 122.970 120.400 -0.075 0.000 2.359 226 D HA 0.299 4.939 4.640 -0.000 0.000 0.250 226 D C 0.480 176.750 176.300 -0.049 0.000 1.264 226 D CA 0.335 54.303 54.000 -0.055 0.000 0.911 226 D CB 1.090 41.861 40.800 -0.047 0.000 1.056 226 D HN 0.714 nan 8.370 nan 0.000 0.499 230 I N 3.379 123.891 120.570 -0.097 0.000 2.248 230 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 230 I C 1.584 177.606 176.117 -0.159 0.000 1.107 230 I CA 1.150 62.363 61.300 -0.146 0.000 1.373 230 I CB 0.262 38.155 38.000 -0.178 0.000 1.055 230 I HN 0.509 nan 8.210 nan 0.000 0.418 231 L N -0.516 120.633 121.223 -0.125 0.000 2.217 231 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 231 L C 2.578 179.412 176.870 -0.060 0.000 1.107 231 L CA 0.655 55.439 54.840 -0.094 0.000 0.783 231 L CB -0.636 41.369 42.059 -0.090 0.000 0.919 231 L HN 0.415 nan 8.230 nan 0.000 0.442 232 C N -0.982 118.281 119.300 -0.061 0.000 2.466 232 C HA -0.069 4.391 4.460 -0.000 0.000 0.278 232 C C 2.803 177.761 174.990 -0.052 0.000 1.288 232 C CA 0.233 59.221 59.018 -0.050 0.000 1.722 232 C CB -0.187 27.521 27.740 -0.052 0.000 2.017 232 C HN 0.314 nan 8.230 nan 0.000 0.488 233 V N 0.953 120.828 119.914 -0.064 0.000 2.307 233 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 233 V C 2.623 178.689 176.094 -0.047 0.000 1.045 233 V CA 2.025 64.292 62.300 -0.056 0.000 1.024 233 V CB -0.775 31.006 31.823 -0.070 0.000 0.651 233 V HN 0.495 nan 8.190 nan 0.000 0.449 234 R N -0.034 120.418 120.500 -0.079 0.000 2.083 234 R HA -0.235 4.105 4.340 -0.000 0.000 0.237 234 R C 2.348 178.650 176.300 0.002 0.000 1.137 234 R CA 2.039 58.101 56.100 -0.063 0.000 0.951 234 R CB -0.179 30.053 30.300 -0.113 0.000 0.851 234 R HN 0.457 nan 8.270 nan 0.000 0.434 235 E N 0.062 120.265 120.200 0.006 0.000 2.072 235 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 235 E C 1.649 178.289 176.600 0.067 0.000 0.985 235 E CA 1.570 57.994 56.400 0.040 0.000 0.801 235 E CB -0.145 29.567 29.700 0.020 0.000 0.750 235 E HN 0.458 nan 8.360 nan 0.000 0.452 236 A N -0.625 122.213 122.820 0.030 0.000 1.929 236 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 236 A C 2.367 180.037 177.584 0.142 0.000 1.176 236 A CA 1.853 53.921 52.037 0.052 0.000 0.628 236 A CB -0.791 18.202 19.000 -0.012 0.000 0.816 236 A HN 0.297 nan 8.150 nan 0.000 0.444 237 T N -0.587 114.020 114.554 0.088 0.000 2.777 237 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 237 T C 2.100 176.866 174.700 0.110 0.000 1.040 237 T CA 1.649 63.801 62.100 0.087 0.000 1.141 237 T CB -0.184 68.712 68.868 0.047 0.000 0.868 237 T HN 0.466 nan 8.240 nan 0.000 0.444 238 R N -0.126 120.442 120.500 0.113 0.000 2.120 238 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 238 R C 2.050 178.442 176.300 0.154 0.000 1.123 238 R CA 1.095 57.263 56.100 0.113 0.000 0.975 238 R CB -0.389 29.973 30.300 0.104 0.000 0.866 238 R HN 0.437 nan 8.270 nan 0.000 0.446 239 F N 0.391 120.368 119.950 0.045 0.000 2.128 239 F HA -0.036 4.491 4.527 -0.000 0.000 0.295 239 F C 2.052 177.906 175.800 0.091 0.000 1.100 239 F CA 1.300 59.339 58.000 0.063 0.000 1.260 239 F CB -0.389 38.638 39.000 0.045 0.000 1.009 239 F HN -0.001 nan 8.300 nan 0.000 0.476 240 A N 0.722 123.674 122.820 0.220 0.000 1.902 240 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 240 A C 2.408 180.024 177.584 0.053 0.000 1.181 240 A CA 1.843 53.939 52.037 0.098 0.000 0.623 240 A CB -1.612 17.470 19.000 0.137 0.000 0.818 240 A HN 0.538 nan 8.150 nan 0.000 0.443 241 A N -0.142 122.712 122.820 0.057 0.000 1.902 241 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 241 A C 2.508 180.103 177.584 0.018 0.000 1.181 241 A CA 2.172 54.236 52.037 0.044 0.000 0.623 241 A CB -1.029 17.998 19.000 0.046 0.000 0.818 241 A HN 1.090 nan 8.150 nan 0.000 0.443 242 A N -1.691 121.119 122.820 -0.016 0.000 1.933 242 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 242 A C 2.118 179.651 177.584 -0.085 0.000 1.175 242 A CA 1.622 53.628 52.037 -0.051 0.000 0.628 242 A CB -0.781 18.180 19.000 -0.065 0.000 0.814 242 A HN 0.728 nan 8.150 nan 0.000 0.444 243 Y N 0.084 120.222 120.300 -0.269 0.000 2.145 243 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 243 Y C 2.554 178.384 175.900 -0.116 0.000 1.145 243 Y CA 1.853 59.800 58.100 -0.255 0.000 1.148 243 Y CB -0.647 37.605 38.460 -0.347 0.000 0.981 243 Y HN 0.374 nan 8.280 nan 0.000 0.507 244 C N 0.383 119.756 119.300 0.121 0.000 2.457 244 C HA -0.078 4.382 4.460 -0.000 0.000 0.278 244 C C 2.642 177.626 174.990 -0.011 0.000 1.309 244 C CA 0.961 60.022 59.018 0.072 0.000 1.735 244 C CB -1.141 26.658 27.740 0.098 0.000 1.992 244 C HN 0.507 nan 8.230 nan 0.000 0.493 245 R N 1.483 121.972 120.500 -0.018 0.000 2.148 245 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 245 R C 2.195 178.463 176.300 -0.054 0.000 1.103 245 R CA 1.619 57.706 56.100 -0.022 0.000 0.983 245 R CB -0.354 29.939 30.300 -0.011 0.000 0.874 245 R HN 0.682 nan 8.270 nan 0.000 0.451 246 S N -0.580 115.058 115.700 -0.103 0.000 2.603 246 S HA 0.036 4.506 4.470 -0.000 0.000 0.229 246 S C 1.367 175.887 174.600 -0.133 0.000 0.972 246 S CA 0.551 58.675 58.200 -0.126 0.000 0.935 246 S CB 0.294 63.384 63.200 -0.183 0.000 0.769 246 S HN 0.501 nan 8.310 nan 0.000 0.536 247 G N 1.415 110.145 108.800 -0.117 0.000 2.143 247 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.249 247 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.249 247 G C 0.579 175.405 174.900 -0.123 0.000 0.981 247 G CA 0.398 45.445 45.100 -0.087 0.000 0.665 247 G HN 0.555 nan 8.290 nan 0.000 0.528 248 K N 0.320 120.562 120.400 -0.264 0.000 2.487 248 K HA 0.396 4.716 4.320 -0.000 0.000 0.192 248 K C 1.612 178.155 176.600 -0.095 0.000 1.027 248 K CA 0.645 56.730 56.287 -0.337 0.000 1.054 248 K CB 0.098 32.042 32.500 -0.926 0.000 0.824 248 K HN 1.476 nan 8.250 nan 0.000 0.510 249 G N 1.958 110.769 108.800 0.019 0.000 2.582 249 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 249 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 249 G C -2.952 172.114 174.900 0.276 0.000 1.311 249 G CA -0.968 44.229 45.100 0.162 0.000 0.915 249 G HN -0.059 nan 8.290 nan 0.000 0.528 250 P HA 0.605 nan 4.420 nan 0.000 0.274 250 P C -0.363 177.093 177.300 0.260 0.000 1.256 250 P CA -0.077 63.178 63.100 0.258 0.000 0.795 250 P CB 1.526 33.448 31.700 0.370 0.000 1.038 251 I N -0.092 120.583 120.570 0.175 0.000 2.775 251 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 251 I C -1.251 174.958 176.117 0.154 0.000 1.287 251 I CA -1.175 60.150 61.300 0.041 0.000 1.029 251 I CB 2.164 40.040 38.000 -0.205 0.000 1.282 251 I HN 0.235 nan 8.210 nan 0.000 0.426 255 L N 3.951 125.132 121.223 -0.071 0.000 2.265 255 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 255 L C -0.038 176.797 176.870 -0.059 0.000 1.033 255 L CA -0.021 54.781 54.840 -0.063 0.000 0.814 255 L CB 1.356 43.383 42.059 -0.054 0.000 1.203 255 L HN 0.498 nan 8.230 nan 0.000 0.423 256 Q N 2.359 122.132 119.800 -0.045 0.000 2.337 256 Q HA 0.422 4.762 4.340 -0.000 0.000 0.255 256 Q C 0.078 176.074 176.000 -0.005 0.000 0.997 256 Q CA -0.054 55.737 55.803 -0.021 0.000 0.925 256 Q CB 1.558 30.287 28.738 -0.015 0.000 1.212 256 Q HN 0.689 nan 8.270 nan 0.000 0.436 257 T N 1.442 116.000 114.554 0.007 0.000 2.551 257 T HA 0.608 4.958 4.350 -0.000 0.000 0.249 257 T C -2.074 172.706 174.700 0.133 0.000 0.851 257 T CA -0.393 61.726 62.100 0.032 0.000 1.149 257 T CB 0.947 69.803 68.868 -0.021 0.000 1.456 257 T HN 0.518 nan 8.240 nan 0.000 0.514 258 Y N 0.443 120.700 120.300 -0.072 0.000 2.573 258 Y HA 0.494 5.044 4.550 -0.000 0.000 0.328 258 Y C -1.472 174.352 175.900 -0.128 0.000 1.170 258 Y CA -0.932 57.147 58.100 -0.035 0.000 1.078 258 Y CB 1.088 39.556 38.460 0.014 0.000 1.341 258 Y HN 0.788 nan 8.280 nan 0.000 0.459 259 R N 3.667 124.014 120.500 -0.256 0.000 2.393 259 R HA 0.414 4.754 4.340 -0.000 0.000 0.315 259 R C -0.916 175.429 176.300 0.075 0.000 0.952 259 R CA -0.610 55.415 56.100 -0.124 0.000 0.842 259 R CB 0.857 31.121 30.300 -0.060 0.000 1.163 259 R HN 0.621 nan 8.270 nan 0.000 0.450 260 Y N 1.051 121.499 120.300 0.247 0.000 2.200 260 Y HA -0.018 4.531 4.550 -0.000 0.000 0.290 260 Y C 0.723 176.694 175.900 0.119 0.000 1.137 260 Y CA 0.604 58.844 58.100 0.234 0.000 1.163 260 Y CB -0.736 37.840 38.460 0.194 0.000 0.988 260 Y HN 0.636 nan 8.280 nan 0.000 0.518 261 H N -1.115 118.061 119.070 0.178 0.000 2.548 261 H HA 0.425 4.981 4.556 -0.000 0.000 0.366 261 H C 0.997 176.360 175.328 0.057 0.000 1.433 261 H CA -0.024 56.074 56.048 0.084 0.000 1.443 261 H CB 0.039 29.824 29.762 0.039 0.000 1.594 261 H HN 0.194 nan 8.280 nan 0.000 0.608 262 G N -1.326 107.571 108.800 0.161 0.000 2.588 262 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.278 262 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.278 262 G C 0.711 175.720 174.900 0.181 0.000 1.307 262 G CA 0.083 45.275 45.100 0.154 0.000 1.016 262 G HN 0.869 nan 8.290 nan 0.000 0.503 263 H N -0.620 118.535 119.070 0.141 0.000 2.319 263 H HA -0.059 4.497 4.556 -0.000 0.000 0.297 263 H C 1.507 176.914 175.328 0.131 0.000 1.097 263 H CA 2.076 58.203 56.048 0.131 0.000 1.285 263 H CB -0.016 29.799 29.762 0.087 0.000 1.368 263 H HN 0.550 nan 8.280 nan 0.000 0.495 267 D N 2.739 123.154 120.400 0.026 0.000 2.471 267 D HA 0.533 5.173 4.640 -0.000 0.000 0.245 267 D C -1.239 175.097 176.300 0.059 0.000 1.116 267 D CA -1.916 52.132 54.000 0.080 0.000 0.853 267 D CB 2.095 42.992 40.800 0.162 0.000 1.123 267 D HN 0.001 nan 8.370 nan 0.000 0.540 268 P HA 0.034 nan 4.420 nan 0.000 0.220 268 P C 0.871 178.140 177.300 -0.052 0.000 1.148 268 P CA 1.103 64.193 63.100 -0.016 0.000 0.803 268 P CB 0.078 31.762 31.700 -0.028 0.000 0.782 269 G N -0.198 108.579 108.800 -0.039 0.000 2.246 269 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.273 269 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.273 269 G C 0.382 174.931 174.900 -0.584 0.000 1.055 269 G CA 0.093 45.043 45.100 -0.249 0.000 0.851 269 G HN 0.515 nan 8.290 nan 0.000 0.500 270 V N -0.094 119.551 119.914 -0.447 0.000 3.337 270 V HA 0.370 4.490 4.120 -0.000 0.000 0.307 270 V C 1.725 177.646 176.094 -0.288 0.000 1.505 270 V CA 1.600 63.681 62.300 -0.365 0.000 1.072 270 V CB 0.470 32.181 31.823 -0.187 0.000 0.929 270 V HN 1.056 nan 8.190 nan 0.000 0.455 271 S N -0.432 115.107 115.700 -0.268 0.000 2.535 271 S HA 0.064 4.534 4.470 -0.000 0.000 0.214 271 S C 1.242 175.847 174.600 0.009 0.000 0.980 271 S CA 0.736 58.895 58.200 -0.067 0.000 0.907 271 S CB -0.192 63.034 63.200 0.043 0.000 0.790 271 S HN 0.829 nan 8.310 nan 0.000 0.510 272 Y N 1.327 121.581 120.300 -0.076 0.000 2.527 272 Y HA 0.547 5.097 4.550 -0.000 0.000 0.247 272 Y C 0.231 176.089 175.900 -0.069 0.000 1.138 272 Y CA -1.246 56.812 58.100 -0.069 0.000 1.228 272 Y CB 0.094 38.490 38.460 -0.106 0.000 1.252 272 Y HN 0.314 nan 8.280 nan 0.000 0.531 273 R N -0.220 120.082 120.500 -0.330 0.000 2.710 273 R HA 0.576 4.916 4.340 -0.000 0.000 0.270 273 R C -1.020 175.193 176.300 -0.145 0.000 1.021 273 R CA -0.466 55.538 56.100 -0.160 0.000 0.889 273 R CB 1.063 31.230 30.300 -0.222 0.000 1.243 273 R HN 0.093 nan 8.270 nan 0.000 0.464 274 T N -0.992 113.542 114.554 -0.032 0.000 2.913 274 T HA 0.300 4.650 4.350 -0.000 0.000 0.287 274 T C 0.911 175.593 174.700 -0.030 0.000 1.008 274 T CA -0.932 61.148 62.100 -0.034 0.000 1.067 274 T CB 1.593 70.461 68.868 -0.001 0.000 0.996 274 T HN 0.674 nan 8.240 nan 0.000 0.513 275 R N 0.724 121.197 120.500 -0.045 0.000 2.120 275 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 275 R C 2.324 178.606 176.300 -0.029 0.000 1.123 275 R CA 1.820 57.895 56.100 -0.043 0.000 0.975 275 R CB -0.266 30.002 30.300 -0.054 0.000 0.866 275 R HN 0.902 nan 8.270 nan 0.000 0.446 276 E N 0.882 121.068 120.200 -0.022 0.000 2.150 276 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 276 E C 1.694 178.284 176.600 -0.017 0.000 0.985 276 E CA 1.385 57.771 56.400 -0.022 0.000 0.814 276 E CB -0.297 29.394 29.700 -0.016 0.000 0.752 276 E HN 0.432 nan 8.360 nan 0.000 0.466 277 E N 0.980 121.187 120.200 0.011 0.000 2.047 277 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 277 E C 2.092 178.680 176.600 -0.021 0.000 0.987 277 E CA 1.394 57.809 56.400 0.025 0.000 0.799 277 E CB -0.159 29.609 29.700 0.114 0.000 0.752 277 E HN 0.419 nan 8.360 nan 0.000 0.449 278 I N 0.872 121.467 120.570 0.042 0.000 2.208 278 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 278 I C 2.752 178.816 176.117 -0.089 0.000 1.097 278 I CA 1.265 62.596 61.300 0.052 0.000 1.363 278 I CB -0.327 37.750 38.000 0.129 0.000 1.051 278 I HN 0.224 nan 8.210 nan 0.000 0.413 279 Q N 1.257 121.003 119.800 -0.089 0.000 2.119 279 Q HA -0.243 4.097 4.340 -0.000 0.000 0.201 279 Q C 2.000 177.933 176.000 -0.112 0.000 0.972 279 Q CA 1.782 57.514 55.803 -0.119 0.000 0.847 279 Q CB -0.235 28.451 28.738 -0.088 0.000 0.903 279 Q HN 0.493 nan 8.270 nan 0.000 0.433 280 E N -0.987 119.158 120.200 -0.092 0.000 2.051 280 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 280 E C 1.809 178.348 176.600 -0.101 0.000 0.991 280 E CA 1.560 57.911 56.400 -0.081 0.000 0.799 280 E CB 0.046 29.709 29.700 -0.062 0.000 0.748 280 E HN 0.289 nan 8.360 nan 0.000 0.449 281 V N 1.491 121.308 119.914 -0.162 0.000 2.295 281 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 281 V C 2.695 178.751 176.094 -0.063 0.000 1.049 281 V CA 2.177 64.371 62.300 -0.176 0.000 1.024 281 V CB -0.697 30.852 31.823 -0.456 0.000 0.648 281 V HN 0.308 nan 8.190 nan 0.000 0.447 282 R N -0.038 120.411 120.500 -0.084 0.000 2.096 282 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 282 R C 2.552 178.809 176.300 -0.071 0.000 1.127 282 R CA 1.877 57.909 56.100 -0.113 0.000 0.968 282 R CB -0.385 29.651 30.300 -0.439 0.000 0.861 282 R HN 0.495 nan 8.270 nan 0.000 0.440 283 S N -0.208 115.444 115.700 -0.080 0.000 2.428 283 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 283 S C 1.329 175.912 174.600 -0.028 0.000 1.014 283 S CA 1.096 59.264 58.200 -0.053 0.000 0.957 283 S CB 0.145 63.311 63.200 -0.056 0.000 0.784 283 S HN 0.421 nan 8.310 nan 0.000 0.499 284 K N 0.251 120.635 120.400 -0.027 0.000 2.391 284 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 284 K C 0.892 177.491 176.600 -0.003 0.000 1.087 284 K CA 0.627 56.905 56.287 -0.015 0.000 1.012 284 K CB 0.661 33.148 32.500 -0.021 0.000 0.925 284 K HN 0.381 nan 8.250 nan 0.000 0.547 285 S N 0.282 115.985 115.700 0.006 0.000 3.021 285 S HA 0.087 4.557 4.470 -0.000 0.000 0.252 285 S C -0.686 173.946 174.600 0.053 0.000 0.996 285 S CA -0.711 57.500 58.200 0.019 0.000 1.084 285 S CB -0.133 63.069 63.200 0.004 0.000 1.021 285 S HN 0.098 nan 8.310 nan 0.000 0.566 286 D N 3.791 124.239 120.400 0.079 0.000 2.450 286 D HA 0.189 4.829 4.640 -0.000 0.000 0.247 286 D C -0.503 175.838 176.300 0.070 0.000 1.162 286 D CA -1.378 52.700 54.000 0.130 0.000 0.879 286 D CB 1.115 41.990 40.800 0.125 0.000 1.163 286 D HN 0.108 nan 8.370 nan 0.000 0.472 287 P HA -0.169 nan 4.420 nan 0.000 0.216 287 P C 0.784 178.094 177.300 0.015 0.000 1.153 287 P CA 0.982 64.086 63.100 0.006 0.000 0.858 287 P CB 0.164 31.846 31.700 -0.029 0.000 0.789 291 L N 0.915 122.154 121.223 0.027 0.000 2.109 291 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 291 L C 2.392 179.276 176.870 0.023 0.000 1.086 291 L CA 2.330 57.180 54.840 0.016 0.000 0.760 291 L CB -0.547 41.563 42.059 0.086 0.000 0.910 291 L HN 0.346 nan 8.230 nan 0.000 0.437 292 K N -0.500 119.943 120.400 0.072 0.000 1.991 292 K HA -0.221 4.099 4.320 -0.000 0.000 0.212 292 K C 1.640 178.230 176.600 -0.016 0.000 1.049 292 K CA 2.043 58.331 56.287 0.001 0.000 0.932 292 K CB -0.328 32.207 32.500 0.057 0.000 0.717 292 K HN 0.316 nan 8.250 nan 0.000 0.441 293 D N 0.527 120.936 120.400 0.015 0.000 2.311 293 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 293 D C 0.972 177.300 176.300 0.047 0.000 0.972 293 D CA 0.775 54.790 54.000 0.025 0.000 0.887 293 D CB -0.038 40.781 40.800 0.032 0.000 0.915 293 D HN 0.224 nan 8.370 nan 0.000 0.497 297 N N 2.194 120.938 118.700 0.075 0.000 2.205 297 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 297 N C 1.556 177.117 175.510 0.085 0.000 1.015 297 N CA 1.872 54.969 53.050 0.079 0.000 0.862 297 N CB -0.113 38.427 38.487 0.088 0.000 0.986 297 N HN 0.728 nan 8.380 nan 0.000 0.429 298 S N -0.624 115.152 115.700 0.127 0.000 2.597 298 S HA 0.093 4.563 4.470 -0.000 0.000 0.224 298 S C 0.461 175.125 174.600 0.106 0.000 0.955 298 S CA -0.394 57.862 58.200 0.094 0.000 0.933 298 S CB -0.611 62.681 63.200 0.155 0.000 0.788 298 S HN 0.404 nan 8.310 nan 0.000 0.488 299 N N -0.227 118.550 118.700 0.128 0.000 2.708 299 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 299 N C 0.298 175.958 175.510 0.251 0.000 1.097 299 N CA 0.452 53.629 53.050 0.211 0.000 0.710 299 N CB -0.842 37.750 38.487 0.176 0.000 1.032 299 N HN 0.423 nan 8.380 nan 0.000 0.551 300 L N -0.007 121.280 121.223 0.107 0.000 2.375 300 L HA 0.394 4.734 4.340 -0.000 0.000 0.215 300 L C 0.894 177.593 176.870 -0.284 0.000 1.108 300 L CA 1.783 56.638 54.840 0.025 0.000 0.830 300 L CB 0.236 42.335 42.059 0.066 0.000 0.959 300 L HN 0.415 nan 8.230 nan 0.000 0.457 301 A N -2.274 120.272 122.820 -0.457 0.000 2.601 301 A HA 0.645 4.965 4.320 -0.000 0.000 0.291 301 A C -0.711 176.507 177.584 -0.610 0.000 1.075 301 A CA -0.085 51.396 52.037 -0.926 0.000 0.671 301 A CB 0.661 19.336 19.000 -0.542 0.000 1.277 301 A HN 0.020 nan 8.150 nan 0.000 0.417 302 S N -0.144 115.216 115.700 -0.567 0.000 2.608 302 S HA 0.488 4.958 4.470 -0.000 0.000 0.291 302 S C 0.904 175.439 174.600 -0.109 0.000 1.146 302 S CA 0.073 58.227 58.200 -0.076 0.000 1.043 302 S CB 1.427 64.752 63.200 0.208 0.000 1.037 302 S HN 1.988 nan 8.310 nan 0.000 0.520 303 V N 1.823 121.710 119.914 -0.045 0.000 2.594 303 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 303 V C 2.387 178.452 176.094 -0.048 0.000 1.069 303 V CA 2.498 64.763 62.300 -0.059 0.000 1.082 303 V CB -1.148 30.663 31.823 -0.019 0.000 0.680 303 V HN 1.026 nan 8.190 nan 0.000 0.469 304 E N -0.720 119.471 120.200 -0.016 0.000 2.072 304 E HA -0.273 4.077 4.350 -0.000 0.000 0.191 304 E C 1.983 178.570 176.600 -0.022 0.000 0.985 304 E CA 1.617 58.016 56.400 -0.002 0.000 0.801 304 E CB -0.529 29.187 29.700 0.028 0.000 0.750 304 E HN 0.732 nan 8.360 nan 0.000 0.452 305 E N 0.888 121.057 120.200 -0.052 0.000 2.150 305 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 305 E C 2.269 178.804 176.600 -0.109 0.000 0.985 305 E CA 0.871 57.224 56.400 -0.078 0.000 0.814 305 E CB -0.054 29.562 29.700 -0.139 0.000 0.752 305 E HN 0.341 nan 8.360 nan 0.000 0.466 306 L N 0.767 121.881 121.223 -0.181 0.000 2.109 306 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 306 L C 2.600 179.455 176.870 -0.025 0.000 1.086 306 L CA 0.986 55.672 54.840 -0.257 0.000 0.760 306 L CB -0.358 41.410 42.059 -0.485 0.000 0.910 306 L HN 0.037 nan 8.230 nan 0.000 0.437 307 K N 0.665 121.056 120.400 -0.015 0.000 2.148 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 307 K C 1.861 178.484 176.600 0.038 0.000 1.050 307 K CA 1.225 57.530 56.287 0.030 0.000 0.942 307 K CB 0.126 32.635 32.500 0.015 0.000 0.724 307 K HN 0.328 nan 8.250 nan 0.000 0.446 308 E N 0.414 120.627 120.200 0.022 0.000 2.106 308 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 308 E C 1.977 178.603 176.600 0.043 0.000 0.984 308 E CA 1.054 57.470 56.400 0.025 0.000 0.806 308 E CB 0.005 29.713 29.700 0.013 0.000 0.750 308 E HN 0.351 nan 8.360 nan 0.000 0.458 309 I N 1.594 122.205 120.570 0.068 0.000 2.252 309 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 309 I C 1.741 177.920 176.117 0.103 0.000 1.102 309 I CA 0.916 62.280 61.300 0.107 0.000 1.385 309 I CB -0.264 37.861 38.000 0.208 0.000 1.064 309 I HN 0.031 nan 8.210 nan 0.000 0.414 310 D N 0.682 121.159 120.400 0.129 0.000 2.182 310 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 310 D C 2.332 178.654 176.300 0.037 0.000 0.986 310 D CA 1.169 55.216 54.000 0.079 0.000 0.847 310 D CB -0.227 40.628 40.800 0.092 0.000 0.942 310 D HN 0.200 nan 8.370 nan 0.000 0.467 311 V N 1.154 121.090 119.914 0.037 0.000 2.379 311 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 311 V C 2.321 178.425 176.094 0.016 0.000 1.044 311 V CA 1.477 63.790 62.300 0.022 0.000 1.036 311 V CB -0.435 31.401 31.823 0.022 0.000 0.664 311 V HN 0.152 nan 8.190 nan 0.000 0.453 312 E N 0.020 120.233 120.200 0.021 0.000 2.077 312 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 312 E C 2.288 178.891 176.600 0.005 0.000 0.989 312 E CA 1.455 57.864 56.400 0.015 0.000 0.800 312 E CB -0.220 29.493 29.700 0.022 0.000 0.746 312 E HN 0.424 nan 8.360 nan 0.000 0.452 313 V N 0.992 120.906 119.914 0.001 0.000 2.287 313 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 313 V C 2.322 178.397 176.094 -0.031 0.000 1.053 313 V CA 1.904 64.188 62.300 -0.026 0.000 1.027 313 V CB -0.427 31.366 31.823 -0.050 0.000 0.646 313 V HN 0.145 nan 8.190 nan 0.000 0.447 314 R N -0.046 120.443 120.500 -0.019 0.000 2.105 314 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 314 R C 2.345 178.639 176.300 -0.010 0.000 1.135 314 R CA 1.767 57.857 56.100 -0.016 0.000 0.967 314 R CB -0.290 30.007 30.300 -0.005 0.000 0.861 314 R HN 0.371 nan 8.270 nan 0.000 0.442 315 K N 0.860 121.257 120.400 -0.004 0.000 2.026 315 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 315 K C 1.804 178.403 176.600 -0.002 0.000 1.048 315 K CA 2.006 58.293 56.287 0.000 0.000 0.929 315 K CB -0.161 32.341 32.500 0.004 0.000 0.713 315 K HN 0.233 nan 8.250 nan 0.000 0.439 316 E N -0.261 119.934 120.200 -0.008 0.000 2.058 316 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 316 E C 1.777 178.368 176.600 -0.016 0.000 0.997 316 E CA 1.556 57.949 56.400 -0.011 0.000 0.801 316 E CB -0.125 29.567 29.700 -0.013 0.000 0.746 316 E HN 0.255 nan 8.360 nan 0.000 0.450 317 I N 1.456 122.009 120.570 -0.029 0.000 2.315 317 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 317 I C 2.358 178.472 176.117 -0.005 0.000 1.117 317 I CA 1.296 62.578 61.300 -0.030 0.000 1.404 317 I CB -0.531 37.440 38.000 -0.049 0.000 1.071 317 I HN 0.181 nan 8.210 nan 0.000 0.419 318 E N 0.700 120.900 120.200 0.000 0.000 2.106 318 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 318 E C 1.747 178.363 176.600 0.026 0.000 0.984 318 E CA 1.420 57.827 56.400 0.012 0.000 0.806 318 E CB -0.107 29.599 29.700 0.009 0.000 0.750 318 E HN 0.440 nan 8.360 nan 0.000 0.458 319 D N -0.017 120.398 120.400 0.025 0.000 2.117 319 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 319 D C 1.814 178.159 176.300 0.074 0.000 0.982 319 D CA 1.347 55.371 54.000 0.040 0.000 0.828 319 D CB -0.352 40.459 40.800 0.018 0.000 0.967 319 D HN 0.311 nan 8.370 nan 0.000 0.464 320 A N 1.491 124.345 122.820 0.057 0.000 1.902 320 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 320 A C 2.371 180.041 177.584 0.144 0.000 1.181 320 A CA 2.215 54.311 52.037 0.099 0.000 0.623 320 A CB -0.697 18.331 19.000 0.047 0.000 0.818 320 A HN 0.244 nan 8.150 nan 0.000 0.443 321 A N -1.098 121.768 122.820 0.078 0.000 1.972 321 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 321 A C 2.133 179.753 177.584 0.060 0.000 1.169 321 A CA 2.099 54.170 52.037 0.057 0.000 0.635 321 A CB -0.425 18.592 19.000 0.029 0.000 0.810 321 A HN 0.550 nan 8.150 nan 0.000 0.446 322 Q N -0.927 118.919 119.800 0.077 0.000 2.046 322 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 322 Q C 1.708 177.763 176.000 0.091 0.000 0.975 322 Q CA 1.992 57.836 55.803 0.068 0.000 0.836 322 Q CB -0.632 28.147 28.738 0.069 0.000 0.896 322 Q HN 0.587 nan 8.270 nan 0.000 0.428 323 F N 0.576 120.525 119.950 -0.002 0.000 2.069 323 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 323 F C 1.946 177.745 175.800 -0.002 0.000 1.113 323 F CA 2.015 60.015 58.000 -0.000 0.000 1.214 323 F CB -0.854 38.148 39.000 0.002 0.000 0.978 323 F HN 0.138 nan 8.300 nan 0.000 0.474 324 A N -0.407 122.388 122.820 -0.041 0.000 1.972 324 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 324 A C 2.157 179.643 177.584 -0.163 0.000 1.169 324 A CA 2.330 54.276 52.037 -0.151 0.000 0.635 324 A CB -1.603 17.409 19.000 0.020 0.000 0.810 324 A HN 0.582 nan 8.150 nan 0.000 0.446 325 T N -3.925 110.570 114.554 -0.099 0.000 3.067 325 T HA 0.422 4.772 4.350 -0.000 0.000 0.261 325 T C 1.453 176.091 174.700 -0.103 0.000 1.110 325 T CA 1.076 63.127 62.100 -0.083 0.000 1.113 325 T CB 0.128 68.971 68.868 -0.042 0.000 0.917 325 T HN 0.489 nan 8.240 nan 0.000 0.499 326 A N 0.754 123.490 122.820 -0.140 0.000 2.229 326 A HA 0.355 4.675 4.320 -0.000 0.000 0.211 326 A C 0.672 178.141 177.584 -0.192 0.000 1.193 326 A CA -0.210 51.751 52.037 -0.127 0.000 0.879 326 A CB -0.165 18.791 19.000 -0.074 0.000 0.911 326 A HN 0.476 nan 8.150 nan 0.000 0.492 327 D N 1.902 122.093 120.400 -0.349 0.000 2.425 327 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 327 D C -2.125 174.045 176.300 -0.217 0.000 1.147 327 D CA -1.258 52.503 54.000 -0.399 0.000 0.879 327 D CB 0.990 41.348 40.800 -0.737 0.000 1.179 327 D HN 0.191 nan 8.370 nan 0.000 0.456 328 P HA 0.026 nan 4.420 nan 0.000 0.269 328 P C -0.336 176.915 177.300 -0.082 0.000 1.215 328 P CA -0.196 62.850 63.100 -0.090 0.000 0.780 328 P CB 0.721 32.385 31.700 -0.060 0.000 0.898 329 E N 1.910 122.072 120.200 -0.063 0.000 2.409 329 E HA 0.122 4.472 4.350 -0.000 0.000 0.257 329 E C -1.728 174.844 176.600 -0.045 0.000 1.150 329 E CA -1.385 54.984 56.400 -0.053 0.000 0.942 329 E CB -0.137 29.535 29.700 -0.046 0.000 0.979 329 E HN 0.443 nan 8.360 nan 0.000 0.447 330 P HA 0.117 nan 4.420 nan 0.000 0.274 330 P C -2.500 174.766 177.300 -0.056 0.000 1.231 330 P CA -1.201 61.873 63.100 -0.044 0.000 0.790 330 P CB 0.004 31.680 31.700 -0.041 0.000 0.951 331 P HA 0.044 nan 4.420 nan 0.000 0.271 331 P C 0.848 178.093 177.300 -0.091 0.000 1.216 331 P CA -0.345 62.715 63.100 -0.067 0.000 0.776 331 P CB 0.787 32.446 31.700 -0.067 0.000 0.881 332 L N 3.079 124.271 121.223 -0.051 0.000 2.191 332 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 332 L C 1.830 178.685 176.870 -0.024 0.000 1.103 332 L CA 1.871 56.691 54.840 -0.033 0.000 0.769 332 L CB -1.082 41.005 42.059 0.046 0.000 0.908 332 L HN 0.269 nan 8.230 nan 0.000 0.438 333 E N 0.038 120.215 120.200 -0.037 0.000 2.401 333 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 333 E C 1.321 177.762 176.600 -0.265 0.000 1.023 333 E CA 1.105 57.480 56.400 -0.041 0.000 0.859 333 E CB -0.113 29.562 29.700 -0.042 0.000 0.780 333 E HN 0.628 nan 8.360 nan 0.000 0.523 334 E N -0.088 119.842 120.200 -0.449 0.000 2.501 334 E HA 0.125 4.474 4.350 -0.000 0.000 0.200 334 E C 1.348 177.640 176.600 -0.513 0.000 1.016 334 E CA -0.218 55.623 56.400 -0.930 0.000 0.921 334 E CB 0.182 29.357 29.700 -0.875 0.000 1.034 334 E HN 0.214 nan 8.360 nan 0.000 0.468 335 L N 0.458 121.460 121.223 -0.367 0.000 2.043 335 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 335 L C 1.894 178.587 176.870 -0.296 0.000 1.075 335 L CA 1.730 56.335 54.840 -0.391 0.000 0.752 335 L CB -0.089 41.524 42.059 -0.744 0.000 0.891 335 L HN 0.243 nan 8.230 nan 0.000 0.432 336 G N -2.098 106.576 108.800 -0.210 0.000 3.042 336 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.212 336 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.212 336 G C 0.027 174.935 174.900 0.015 0.000 1.166 336 G CA -0.429 44.615 45.100 -0.093 0.000 0.767 336 G HN 0.167 nan 8.290 nan 0.000 0.546 337 Y N 0.935 121.098 120.300 -0.229 0.000 2.480 337 Y HA 0.157 4.707 4.550 -0.000 0.000 0.338 337 Y C 1.284 177.000 175.900 -0.306 0.000 1.220 337 Y CA -0.632 57.239 58.100 -0.382 0.000 1.430 337 Y CB 0.197 38.368 38.460 -0.482 0.000 1.311 337 Y HN 0.409 nan 8.280 nan 0.000 0.575 338 H N 1.432 120.541 119.070 0.064 0.000 2.819 338 H HA -0.193 4.363 4.556 -0.000 0.000 0.315 338 H C 0.827 176.152 175.328 -0.005 0.000 1.242 338 H CA 0.877 56.944 56.048 0.031 0.000 1.157 338 H CB -1.684 28.100 29.762 0.038 0.000 1.451 338 H HN 0.711 nan 8.280 nan 0.000 0.430 339 I N -1.254 119.330 120.570 0.023 0.000 2.494 339 I HA -0.074 4.096 4.170 -0.000 0.000 0.250 339 I C 0.472 176.490 176.117 -0.165 0.000 1.112 339 I CA 1.032 62.256 61.300 -0.127 0.000 1.438 339 I CB 0.174 38.038 38.000 -0.227 0.000 1.111 339 I HN 0.002 nan 8.210 nan 0.000 0.431 340 Y N -0.396 120.010 120.300 0.177 0.000 2.524 340 Y HA 0.422 4.972 4.550 -0.000 0.000 0.344 340 Y C 0.250 176.212 175.900 0.103 0.000 1.012 340 Y CA -1.501 56.672 58.100 0.121 0.000 1.068 340 Y CB 1.642 40.167 38.460 0.108 0.000 1.249 340 Y HN -0.271 nan 8.280 nan 0.000 0.468 341 S N 0.607 116.455 115.700 0.247 0.000 2.541 341 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 341 S C 0.035 174.695 174.600 0.101 0.000 1.196 341 S CA 0.012 58.298 58.200 0.145 0.000 1.062 341 S CB 0.245 63.501 63.200 0.093 0.000 1.009 341 S HN 0.825 nan 8.310 nan 0.000 0.502 342 S N 1.829 117.576 115.700 0.077 0.000 3.587 342 S HA -0.138 4.332 4.470 -0.000 0.000 0.337 342 S C -0.720 173.900 174.600 0.034 0.000 1.119 342 S CA 1.215 59.441 58.200 0.044 0.000 0.976 342 S CB -1.771 61.443 63.200 0.023 0.000 0.922 342 S HN 0.832 nan 8.310 nan 0.000 0.503 343 D N 1.329 121.770 120.400 0.068 0.000 2.340 343 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 343 D C -1.928 174.424 176.300 0.087 0.000 1.001 343 D CA -1.334 52.699 54.000 0.054 0.000 0.888 343 D CB 0.874 41.712 40.800 0.064 0.000 1.310 343 D HN 0.072 nan 8.370 nan 0.000 0.474 344 P HA 0.227 nan 4.420 nan 0.000 0.274 344 P C -2.483 174.920 177.300 0.172 0.000 1.231 344 P CA -1.015 62.132 63.100 0.078 0.000 0.790 344 P CB -0.226 31.503 31.700 0.047 0.000 0.951 345 P HA 0.083 nan 4.420 nan 0.000 0.270 345 P C -0.669 176.796 177.300 0.274 0.000 1.221 345 P CA 0.549 63.716 63.100 0.111 0.000 0.788 345 P CB 0.144 31.834 31.700 -0.016 0.000 0.904 346 F N -2.991 116.969 119.950 0.017 0.000 2.773 346 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 346 F C -1.010 174.820 175.800 0.050 0.000 1.160 346 F CA -1.397 56.625 58.000 0.036 0.000 0.920 346 F CB 0.911 39.944 39.000 0.056 0.000 1.323 346 F HN 0.231 nan 8.300 nan 0.000 0.457 347 E N 1.613 121.905 120.200 0.153 0.000 2.301 347 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 347 E C -1.616 175.047 176.600 0.105 0.000 1.030 347 E CA -0.368 56.063 56.400 0.051 0.000 0.852 347 E CB 1.824 31.567 29.700 0.072 0.000 1.060 347 E HN 0.623 nan 8.360 nan 0.000 0.401 348 V N 5.059 125.000 119.914 0.044 0.000 2.540 348 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 348 V C 0.407 176.593 176.094 0.153 0.000 1.035 348 V CA -0.850 61.518 62.300 0.115 0.000 0.873 348 V CB 1.593 33.448 31.823 0.054 0.000 0.992 348 V HN 0.666 nan 8.190 nan 0.000 0.428 349 R N 2.380 122.954 120.500 0.125 0.000 2.537 349 R HA 0.462 4.802 4.340 -0.000 0.000 0.280 349 R C 0.648 177.054 176.300 0.177 0.000 1.058 349 R CA 0.508 56.663 56.100 0.093 0.000 1.057 349 R CB 0.778 31.102 30.300 0.039 0.000 0.973 349 R HN 0.949 nan 8.270 nan 0.000 0.438 350 G N 1.384 110.284 108.800 0.168 0.000 2.695 350 G HA2 0.327 4.287 3.960 -0.000 0.000 0.213 350 G HA3 0.327 4.287 3.960 -0.000 0.000 0.213 350 G C 0.622 175.616 174.900 0.157 0.000 1.406 350 G CA 0.093 45.369 45.100 0.292 0.000 1.049 350 G HN 0.733 nan 8.290 nan 0.000 0.573 351 A N -0.470 122.447 122.820 0.162 0.000 1.986 351 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 351 A C 1.151 178.785 177.584 0.083 0.000 1.171 351 A CA 2.242 54.344 52.037 0.108 0.000 0.640 351 A CB -0.834 18.232 19.000 0.110 0.000 0.811 351 A HN 0.902 nan 8.150 nan 0.000 0.451 352 N N -3.126 115.621 118.700 0.079 0.000 2.774 352 N HA 0.275 5.015 4.740 -0.000 0.000 0.264 352 N C 0.208 175.669 175.510 -0.082 0.000 1.415 352 N CA -0.184 52.894 53.050 0.046 0.000 0.815 352 N CB 0.182 38.792 38.487 0.205 0.000 1.514 352 N HN 0.199 nan 8.380 nan 0.000 0.523 353 Q N -1.021 118.572 119.800 -0.346 0.000 2.291 353 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 353 Q C -0.112 175.550 176.000 -0.563 0.000 0.976 353 Q CA 1.163 56.632 55.803 -0.557 0.000 0.875 353 Q CB -0.177 28.038 28.738 -0.871 0.000 0.927 353 Q HN 0.693 nan 8.270 nan 0.000 0.450 354 W N 1.074 122.358 121.300 -0.028 0.000 3.256 354 W HA 0.350 5.009 4.660 -0.000 0.000 0.269 354 W C 0.254 176.720 176.519 -0.089 0.000 1.310 354 W CA -0.319 56.998 57.345 -0.047 0.000 1.673 354 W CB 0.290 29.728 29.460 -0.038 0.000 1.115 354 W HN 0.038 nan 8.180 nan 0.000 0.686 355 I N 2.228 122.809 120.570 0.018 0.000 2.307 355 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 355 I C -0.548 175.418 176.117 -0.253 0.000 1.021 355 I CA -0.334 60.881 61.300 -0.142 0.000 1.224 355 I CB 0.724 38.659 38.000 -0.108 0.000 1.376 355 I HN -0.454 nan 8.210 nan 0.000 0.470 356 K N 6.403 126.598 120.400 -0.343 0.000 2.345 356 K HA 0.629 4.949 4.320 -0.000 0.000 0.255 356 K C -1.168 175.182 176.600 -0.416 0.000 0.934 356 K CA -0.288 55.841 56.287 -0.263 0.000 0.801 356 K CB 1.611 34.040 32.500 -0.119 0.000 1.137 356 K HN 0.179 nan 8.250 nan 0.000 0.424 357 F N 1.197 121.132 119.950 -0.025 0.000 2.480 357 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 357 F C 0.634 176.395 175.800 -0.065 0.000 1.091 357 F CA -0.872 57.105 58.000 -0.038 0.000 0.972 357 F CB 1.673 40.644 39.000 -0.048 0.000 1.150 357 F HN 0.256 nan 8.300 nan 0.000 0.467 358 K N 1.284 121.778 120.400 0.157 0.000 2.185 358 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 358 K C -0.602 176.001 176.600 0.004 0.000 1.013 358 K CA -0.101 56.215 56.287 0.048 0.000 0.943 358 K CB 1.127 33.689 32.500 0.104 0.000 0.998 358 K HN 0.633 nan 8.250 nan 0.000 0.468 359 S N 3.466 118.977 115.700 -0.316 0.000 2.707 359 S HA 0.389 4.859 4.470 -0.000 0.000 0.312 359 S C -1.133 173.167 174.600 -0.500 0.000 1.116 359 S CA -0.791 57.115 58.200 -0.489 0.000 1.078 359 S CB 0.623 63.178 63.200 -1.075 0.000 0.997 359 S HN 0.433 nan 8.310 nan 0.000 0.477 360 V N 2.805 122.342 119.914 -0.629 0.000 2.715 360 V HA 0.777 4.897 4.120 -0.000 0.000 0.310 360 V C 0.409 176.239 176.094 -0.441 0.000 1.054 360 V CA -0.698 61.275 62.300 -0.545 0.000 0.928 360 V CB 1.350 32.712 31.823 -0.769 0.000 1.007 360 V HN 0.725 nan 8.190 nan 0.000 0.437 361 S N 0.000 115.606 115.700 -0.157 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.207 58.200 0.011 0.000 1.107 361 S CB 0.000 63.249 63.200 0.081 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517