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 1o57_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFRRSGRLVD LTNYLLTHPH ELIPLTFFSE RYESAKSSIS EDLTIIKQTF DATA SEQUENCE EQQGIGTLLT VPGAAGGVKY IPKMKQAEAE EFVQTLGQSL ANPERILPGG DATA SEQUENCE YVYLTDILGK PSVLSKVGKL FASVFAEREI DVVMTVATKG IPLAYAAASY DATA SEQUENCE LNVPVVIVRK DXXXXXGSTV SINYVSGSSN RIQTMSLAKR SMKTGSNVLI DATA SEQUENCE IDDFMKAGGT INGMINLLDE FNANVAGIGV LVEAEGVDER LVDEYMSLLT DATA SEQUENCE LSTINMKEKS IEIQNGNFLR FFKDN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.565 176.600 -0.059 0.000 0.988 2 K CA 0.000 56.334 56.287 0.078 0.000 0.838 2 K CB 0.000 32.506 32.500 0.009 0.000 1.064 3 F N 2.202 122.177 119.950 0.042 0.000 2.561 3 F HA 0.508 5.035 4.527 -0.000 0.000 0.313 3 F C 0.501 176.279 175.800 -0.037 0.000 1.126 3 F CA -0.691 57.312 58.000 0.006 0.000 0.918 3 F CB 1.996 40.992 39.000 -0.006 0.000 1.199 3 F HN 0.340 nan 8.300 nan 0.000 0.444 4 R N 1.028 121.591 120.500 0.105 0.000 2.679 4 R HA 0.235 4.575 4.340 -0.000 0.000 0.269 4 R C 1.494 177.810 176.300 0.026 0.000 1.076 4 R CA -0.410 55.716 56.100 0.043 0.000 1.160 4 R CB 0.756 31.064 30.300 0.013 0.000 1.054 4 R HN 0.672 nan 8.270 nan 0.000 0.507 5 R N 0.973 121.463 120.500 -0.015 0.000 2.112 5 R HA -0.185 4.155 4.340 -0.000 0.000 0.242 5 R C 1.761 178.017 176.300 -0.072 0.000 1.137 5 R CA 2.626 58.689 56.100 -0.061 0.000 0.944 5 R CB -0.818 29.449 30.300 -0.054 0.000 0.857 5 R HN 0.618 nan 8.270 nan 0.000 0.435 6 S N -0.689 114.989 115.700 -0.038 0.000 2.359 6 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 6 S C 1.879 176.468 174.600 -0.018 0.000 1.039 6 S CA 1.516 59.698 58.200 -0.030 0.000 1.042 6 S CB -0.909 62.283 63.200 -0.012 0.000 0.915 6 S HN 0.727 nan 8.310 nan 0.000 0.439 7 G N 0.859 109.678 108.800 0.031 0.000 2.422 7 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 7 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 7 G C 1.376 176.317 174.900 0.068 0.000 1.146 7 G CA 0.728 45.896 45.100 0.114 0.000 0.769 7 G HN 0.411 nan 8.290 nan 0.000 0.547 8 R N -0.298 120.151 120.500 -0.086 0.000 2.081 8 R HA 0.092 4.431 4.340 -0.000 0.000 0.235 8 R C 2.566 178.579 176.300 -0.478 0.000 1.131 8 R CA 0.909 56.677 56.100 -0.555 0.000 0.960 8 R CB -0.322 29.588 30.300 -0.649 0.000 0.856 8 R HN 0.373 nan 8.270 nan 0.000 0.436 9 L N -0.118 120.945 121.223 -0.268 0.000 2.083 9 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 9 L C 2.303 179.094 176.870 -0.132 0.000 1.083 9 L CA 0.912 55.626 54.840 -0.210 0.000 0.752 9 L CB -0.244 41.730 42.059 -0.140 0.000 0.899 9 L HN 0.106 nan 8.230 nan 0.000 0.433 10 V N -0.148 119.725 119.914 -0.068 0.000 2.307 10 V HA -0.325 3.795 4.120 -0.000 0.000 0.245 10 V C 2.122 178.235 176.094 0.032 0.000 1.045 10 V CA 2.222 64.523 62.300 0.002 0.000 1.024 10 V CB -0.443 31.403 31.823 0.039 0.000 0.651 10 V HN 0.483 nan 8.190 nan 0.000 0.449 11 D N -0.330 120.086 120.400 0.026 0.000 2.117 11 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 11 D C 2.141 178.535 176.300 0.157 0.000 0.987 11 D CA 1.202 55.271 54.000 0.114 0.000 0.829 11 D CB -0.118 40.746 40.800 0.108 0.000 0.961 11 D HN 0.324 nan 8.370 nan 0.000 0.460 12 L N -0.102 121.118 121.223 -0.005 0.000 2.046 12 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 12 L C 2.386 179.276 176.870 0.033 0.000 1.077 12 L CA 1.466 56.287 54.840 -0.033 0.000 0.747 12 L CB -0.504 41.360 42.059 -0.325 0.000 0.896 12 L HN 0.184 nan 8.230 nan 0.000 0.432 13 T N -0.888 113.663 114.554 -0.005 0.000 2.708 13 T HA -0.218 4.132 4.350 -0.000 0.000 0.266 13 T C 1.586 176.370 174.700 0.141 0.000 1.037 13 T CA 1.805 63.940 62.100 0.058 0.000 1.146 13 T CB -0.367 68.541 68.868 0.066 0.000 0.865 13 T HN 0.331 nan 8.240 nan 0.000 0.435 14 N N 0.160 118.946 118.700 0.144 0.000 2.104 14 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 14 N C 1.638 177.271 175.510 0.205 0.000 1.024 14 N CA 1.341 54.482 53.050 0.151 0.000 0.853 14 N CB -0.426 38.156 38.487 0.159 0.000 1.008 14 N HN 0.466 nan 8.380 nan 0.000 0.424 15 Y N 0.611 121.039 120.300 0.214 0.000 2.145 15 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 15 Y C 1.962 178.085 175.900 0.371 0.000 1.145 15 Y CA 1.618 59.913 58.100 0.325 0.000 1.148 15 Y CB -0.227 38.456 38.460 0.373 0.000 0.981 15 Y HN 0.103 nan 8.280 nan 0.000 0.507 16 L N -0.691 120.774 121.223 0.404 0.000 2.017 16 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 16 L C 2.370 179.374 176.870 0.222 0.000 1.073 16 L CA 1.267 56.309 54.840 0.337 0.000 0.745 16 L CB -0.728 41.449 42.059 0.197 0.000 0.894 16 L HN 0.256 nan 8.230 nan 0.000 0.432 17 L N -0.384 120.876 121.223 0.062 0.000 2.131 17 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 17 L C 2.425 179.350 176.870 0.092 0.000 1.092 17 L CA 1.731 56.566 54.840 -0.008 0.000 0.759 17 L CB -0.810 41.218 42.059 -0.051 0.000 0.903 17 L HN 0.471 nan 8.230 nan 0.000 0.435 18 T N -5.485 109.092 114.554 0.039 0.000 3.107 18 T HA 0.024 4.374 4.350 -0.000 0.000 0.249 18 T C 0.335 174.824 174.700 -0.350 0.000 1.096 18 T CA 0.006 62.023 62.100 -0.138 0.000 1.012 18 T CB -0.226 68.519 68.868 -0.205 0.000 0.977 18 T HN 0.285 nan 8.240 nan 0.000 0.527 19 H N 1.934 120.984 119.070 -0.033 0.000 2.535 19 H HA 0.378 4.934 4.556 -0.000 0.000 0.232 19 H C -2.766 172.654 175.328 0.152 0.000 1.405 19 H CA -1.838 54.201 56.048 -0.015 0.000 1.224 19 H CB 0.646 30.325 29.762 -0.139 0.000 1.763 19 H HN 0.302 nan 8.280 nan 0.000 0.529 20 P HA -0.010 nan 4.420 nan 0.000 0.274 20 P C 0.078 177.498 177.300 0.199 0.000 1.237 20 P CA 0.223 63.462 63.100 0.231 0.000 0.793 20 P CB 0.950 32.763 31.700 0.189 0.000 0.977 21 H N -1.805 117.279 119.070 0.024 0.000 2.713 21 H HA -0.190 4.366 4.556 -0.000 0.000 0.311 21 H C 0.011 175.369 175.328 0.049 0.000 1.175 21 H CA 1.361 57.420 56.048 0.020 0.000 1.143 21 H CB -1.077 28.686 29.762 0.002 0.000 1.434 21 H HN 0.618 nan 8.280 nan 0.000 0.418 22 E N 0.731 121.021 120.200 0.150 0.000 2.263 22 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 22 E C -0.868 175.790 176.600 0.097 0.000 0.884 22 E CA -1.006 55.466 56.400 0.120 0.000 0.766 22 E CB 1.287 31.070 29.700 0.139 0.000 1.196 22 E HN 0.116 nan 8.360 nan 0.000 0.416 23 L N 6.419 127.678 121.223 0.060 0.000 2.385 23 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 23 L C -1.158 175.717 176.870 0.008 0.000 1.106 23 L CA 0.253 55.122 54.840 0.048 0.000 0.856 23 L CB 0.294 42.374 42.059 0.034 0.000 1.186 23 L HN 0.550 nan 8.230 nan 0.000 0.453 24 I N 7.700 128.285 120.570 0.025 0.000 2.362 24 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 24 I C -2.104 173.990 176.117 -0.038 0.000 0.994 24 I CA -2.032 59.216 61.300 -0.087 0.000 1.158 24 I CB 1.506 39.450 38.000 -0.094 0.000 1.315 24 I HN 0.503 nan 8.210 nan 0.000 0.451 25 P HA 0.077 nan 4.420 nan 0.000 0.271 25 P C 0.559 177.874 177.300 0.024 0.000 1.216 25 P CA -0.398 62.695 63.100 -0.011 0.000 0.771 25 P CB 0.737 32.424 31.700 -0.022 0.000 0.864 26 L N 2.604 123.883 121.223 0.093 0.000 2.127 26 L HA -0.170 4.169 4.340 -0.000 0.000 0.211 26 L C 2.191 179.120 176.870 0.098 0.000 1.089 26 L CA 2.086 57.024 54.840 0.163 0.000 0.757 26 L CB -1.642 40.492 42.059 0.126 0.000 0.899 26 L HN 0.404 nan 8.230 nan 0.000 0.434 27 T N -1.021 113.554 114.554 0.034 0.000 2.720 27 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 27 T C 1.680 176.336 174.700 -0.073 0.000 1.037 27 T CA 1.579 63.675 62.100 -0.007 0.000 1.144 27 T CB -0.454 68.410 68.868 -0.007 0.000 0.864 27 T HN 0.312 nan 8.240 nan 0.000 0.444 28 F N 1.099 120.887 119.950 -0.270 0.000 2.095 28 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 28 F C 1.740 177.236 175.800 -0.507 0.000 1.104 28 F CA 1.340 59.077 58.000 -0.439 0.000 1.232 28 F CB -0.612 38.005 39.000 -0.638 0.000 0.987 28 F HN 0.187 nan 8.300 nan 0.000 0.475 29 F N -0.595 119.185 119.950 -0.285 0.000 2.146 29 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 29 F C 2.945 178.533 175.800 -0.354 0.000 1.096 29 F CA 1.138 58.876 58.000 -0.436 0.000 1.275 29 F CB -0.988 37.984 39.000 -0.047 0.000 1.008 29 F HN 0.047 nan 8.300 nan 0.000 0.480 30 S N 0.049 115.751 115.700 0.003 0.000 2.370 30 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 30 S C 1.889 176.431 174.600 -0.096 0.000 1.033 30 S CA 1.765 59.967 58.200 0.002 0.000 1.011 30 S CB -0.289 62.918 63.200 0.012 0.000 0.852 30 S HN 0.438 nan 8.310 nan 0.000 0.457 31 E N 0.242 120.316 120.200 -0.210 0.000 2.072 31 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 31 E C 2.396 178.801 176.600 -0.324 0.000 0.982 31 E CA 0.694 56.956 56.400 -0.231 0.000 0.803 31 E CB -0.161 29.390 29.700 -0.248 0.000 0.755 31 E HN 0.443 nan 8.360 nan 0.000 0.453 32 R N 0.145 120.276 120.500 -0.614 0.000 2.081 32 R HA -0.150 4.189 4.340 -0.000 0.000 0.235 32 R C 1.219 177.204 176.300 -0.525 0.000 1.131 32 R CA 1.467 57.112 56.100 -0.758 0.000 0.960 32 R CB -0.037 29.458 30.300 -1.341 0.000 0.856 32 R HN 0.286 nan 8.270 nan 0.000 0.436 33 Y N -0.010 120.184 120.300 -0.176 0.000 2.458 33 Y HA 0.217 4.767 4.550 -0.000 0.000 0.256 33 Y C -0.256 175.667 175.900 0.039 0.000 1.159 33 Y CA -0.466 57.586 58.100 -0.080 0.000 1.261 33 Y CB 0.558 38.907 38.460 -0.185 0.000 1.119 33 Y HN 0.102 nan 8.280 nan 0.000 0.524 34 E N 1.029 121.281 120.200 0.087 0.000 2.228 34 E HA -0.179 4.171 4.350 -0.000 0.000 0.213 34 E C -0.696 175.954 176.600 0.082 0.000 1.282 34 E CA 0.415 56.853 56.400 0.065 0.000 0.707 34 E CB -1.137 28.610 29.700 0.079 0.000 1.150 34 E HN 0.224 nan 8.360 nan 0.000 0.362 35 S N -0.701 115.047 115.700 0.080 0.000 2.627 35 S HA 0.755 5.225 4.470 -0.000 0.000 0.283 35 S C -0.197 174.431 174.600 0.048 0.000 1.127 35 S CA -0.433 57.809 58.200 0.071 0.000 0.863 35 S CB 1.899 65.154 63.200 0.091 0.000 1.121 35 S HN 0.433 nan 8.310 nan 0.000 0.479 36 A N 1.347 124.188 122.820 0.034 0.000 2.425 36 A HA 0.336 4.656 4.320 -0.000 0.000 0.242 36 A C 1.177 178.780 177.584 0.031 0.000 1.077 36 A CA -0.117 51.935 52.037 0.025 0.000 0.781 36 A CB 0.134 19.143 19.000 0.016 0.000 1.020 36 A HN 0.776 nan 8.150 nan 0.000 0.494 37 K N 1.210 121.628 120.400 0.030 0.000 2.147 37 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 37 K C 2.312 178.927 176.600 0.026 0.000 1.049 37 K CA 1.647 57.957 56.287 0.038 0.000 0.936 37 K CB -0.444 32.077 32.500 0.036 0.000 0.722 37 K HN 0.903 nan 8.250 nan 0.000 0.446 38 S N 0.791 116.500 115.700 0.015 0.000 2.383 38 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 38 S C 2.203 176.801 174.600 -0.004 0.000 1.030 38 S CA 1.627 59.831 58.200 0.005 0.000 1.002 38 S CB -0.280 62.922 63.200 0.003 0.000 0.829 38 S HN 0.120 nan 8.310 nan 0.000 0.467 39 S N 1.824 117.522 115.700 -0.004 0.000 2.387 39 S HA 0.108 4.578 4.470 -0.000 0.000 0.226 39 S C 1.831 176.409 174.600 -0.038 0.000 1.026 39 S CA 1.035 59.223 58.200 -0.021 0.000 0.972 39 S CB -0.401 62.790 63.200 -0.015 0.000 0.814 39 S HN 0.425 nan 8.310 nan 0.000 0.477 40 I N 2.008 122.570 120.570 -0.012 0.000 2.179 40 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 40 I C 2.366 178.452 176.117 -0.051 0.000 1.088 40 I CA 1.192 62.477 61.300 -0.024 0.000 1.357 40 I CB -1.749 36.289 38.000 0.063 0.000 1.051 40 I HN 0.194 nan 8.210 nan 0.000 0.409 41 S N 0.523 116.212 115.700 -0.018 0.000 2.383 41 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 41 S C 1.852 176.424 174.600 -0.047 0.000 1.030 41 S CA 1.345 59.531 58.200 -0.023 0.000 1.002 41 S CB -0.254 62.945 63.200 -0.003 0.000 0.829 41 S HN 0.512 nan 8.310 nan 0.000 0.467 42 E N 0.830 121.001 120.200 -0.049 0.000 2.077 42 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 42 E C 1.604 178.151 176.600 -0.088 0.000 0.989 42 E CA 1.184 57.549 56.400 -0.058 0.000 0.800 42 E CB -0.152 29.518 29.700 -0.049 0.000 0.746 42 E HN 0.433 nan 8.360 nan 0.000 0.452 43 D N 0.885 121.215 120.400 -0.116 0.000 2.117 43 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 43 D C 2.086 178.273 176.300 -0.189 0.000 0.987 43 D CA 0.839 54.740 54.000 -0.165 0.000 0.829 43 D CB -0.224 40.443 40.800 -0.222 0.000 0.961 43 D HN 0.175 nan 8.370 nan 0.000 0.460 44 L N 0.668 121.784 121.223 -0.177 0.000 2.191 44 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 44 L C 2.412 179.191 176.870 -0.152 0.000 1.103 44 L CA 0.962 55.692 54.840 -0.183 0.000 0.769 44 L CB -0.479 41.506 42.059 -0.124 0.000 0.908 44 L HN 0.022 nan 8.230 nan 0.000 0.438 45 T N -0.220 114.268 114.554 -0.110 0.000 2.857 45 T HA -0.045 4.305 4.350 -0.000 0.000 0.266 45 T C 1.965 176.606 174.700 -0.098 0.000 1.048 45 T CA 0.709 62.759 62.100 -0.083 0.000 1.139 45 T CB 0.069 68.904 68.868 -0.054 0.000 0.874 45 T HN 0.055 nan 8.240 nan 0.000 0.455 46 I N 1.283 121.784 120.570 -0.114 0.000 2.226 46 I HA -0.080 4.089 4.170 -0.000 0.000 0.245 46 I C 2.262 178.282 176.117 -0.162 0.000 1.100 46 I CA 1.279 62.512 61.300 -0.112 0.000 1.374 46 I CB -1.071 36.862 38.000 -0.112 0.000 1.057 46 I HN 0.285 nan 8.210 nan 0.000 0.413 47 I N 0.395 120.807 120.570 -0.264 0.000 2.252 47 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 47 I C 2.621 178.433 176.117 -0.509 0.000 1.102 47 I CA 1.105 62.111 61.300 -0.490 0.000 1.385 47 I CB -0.398 37.206 38.000 -0.660 0.000 1.064 47 I HN 0.209 nan 8.210 nan 0.000 0.414 48 K N 0.984 121.208 120.400 -0.293 0.000 2.032 48 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 48 K C 2.164 178.755 176.600 -0.015 0.000 1.048 48 K CA 1.774 57.988 56.287 -0.122 0.000 0.927 48 K CB -0.075 32.390 32.500 -0.058 0.000 0.712 48 K HN 0.326 nan 8.250 nan 0.000 0.441 49 Q N -0.383 119.398 119.800 -0.031 0.000 2.061 49 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 49 Q C 2.070 178.101 176.000 0.051 0.000 0.984 49 Q CA 2.421 58.231 55.803 0.012 0.000 0.846 49 Q CB -0.086 28.648 28.738 -0.007 0.000 0.902 49 Q HN 0.395 nan 8.270 nan 0.000 0.421 50 T N 0.535 115.114 114.554 0.041 0.000 2.708 50 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 50 T C 1.375 176.233 174.700 0.264 0.000 1.037 50 T CA 1.050 63.219 62.100 0.116 0.000 1.146 50 T CB -0.285 68.641 68.868 0.097 0.000 0.865 50 T HN 0.134 nan 8.240 nan 0.000 0.435 51 F N 1.599 121.551 119.950 0.004 0.000 2.171 51 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 51 F C 2.463 178.291 175.800 0.048 0.000 1.090 51 F CA 0.728 58.743 58.000 0.026 0.000 1.293 51 F CB -0.935 38.091 39.000 0.043 0.000 1.013 51 F HN 0.198 nan 8.300 nan 0.000 0.486 52 E N 0.418 120.764 120.200 0.243 0.000 2.028 52 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 52 E C 2.043 178.705 176.600 0.103 0.000 0.988 52 E CA 1.601 58.089 56.400 0.147 0.000 0.799 52 E CB -0.459 29.306 29.700 0.107 0.000 0.755 52 E HN 0.434 nan 8.360 nan 0.000 0.447 53 Q N -0.726 119.129 119.800 0.092 0.000 2.170 53 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 53 Q C 1.773 177.808 176.000 0.058 0.000 0.976 53 Q CA 1.240 57.082 55.803 0.064 0.000 0.858 53 Q CB 0.074 28.844 28.738 0.053 0.000 0.907 53 Q HN 0.287 nan 8.270 nan 0.000 0.433 54 Q N -0.950 118.894 119.800 0.072 0.000 2.403 54 Q HA 0.093 4.433 4.340 -0.000 0.000 0.203 54 Q C 0.778 176.791 176.000 0.022 0.000 0.932 54 Q CA 0.727 56.556 55.803 0.044 0.000 0.945 54 Q CB 0.885 29.652 28.738 0.048 0.000 1.045 54 Q HN 0.516 nan 8.270 nan 0.000 0.511 55 G N 1.427 110.250 108.800 0.038 0.000 2.198 55 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 55 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 55 G C 0.767 175.661 174.900 -0.010 0.000 1.025 55 G CA 0.607 45.722 45.100 0.024 0.000 0.769 55 G HN 0.435 nan 8.290 nan 0.000 0.507 56 I N -0.167 120.378 120.570 -0.042 0.000 2.480 56 I HA 0.414 4.584 4.170 -0.000 0.000 0.251 56 I C 1.755 177.865 176.117 -0.011 0.000 1.124 56 I CA 1.591 62.798 61.300 -0.156 0.000 1.444 56 I CB 0.107 37.777 38.000 -0.550 0.000 1.098 56 I HN 0.698 nan 8.210 nan 0.000 0.428 57 G N -0.594 108.274 108.800 0.113 0.000 2.345 57 G HA2 0.154 4.114 3.960 -0.000 0.000 0.285 57 G HA3 0.154 4.114 3.960 -0.000 0.000 0.285 57 G C -1.157 173.922 174.900 0.298 0.000 1.297 57 G CA -0.675 44.553 45.100 0.214 0.000 0.875 57 G HN -0.154 nan 8.290 nan 0.000 0.506 58 T N 0.958 115.653 114.554 0.234 0.000 2.823 58 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 58 T C -0.228 174.633 174.700 0.268 0.000 0.998 58 T CA -0.345 61.876 62.100 0.201 0.000 0.994 58 T CB 1.434 70.348 68.868 0.076 0.000 0.960 58 T HN 0.452 nan 8.240 nan 0.000 0.448 59 L N 3.942 125.305 121.223 0.233 0.000 2.262 59 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 59 L C -0.971 175.960 176.870 0.103 0.000 1.035 59 L CA -0.888 54.067 54.840 0.191 0.000 0.820 59 L CB 1.029 43.134 42.059 0.078 0.000 1.204 59 L HN 0.418 nan 8.230 nan 0.000 0.424 60 L N 4.163 125.440 121.223 0.089 0.000 2.264 60 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 60 L C 0.102 177.008 176.870 0.060 0.000 1.044 60 L CA 0.333 55.208 54.840 0.058 0.000 0.807 60 L CB 1.589 43.670 42.059 0.037 0.000 1.192 60 L HN 0.423 nan 8.230 nan 0.000 0.425 61 T N 4.405 118.988 114.554 0.048 0.000 2.749 61 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 61 T C -0.427 174.297 174.700 0.041 0.000 0.970 61 T CA -0.312 61.817 62.100 0.048 0.000 0.980 61 T CB 0.905 69.794 68.868 0.036 0.000 0.924 61 T HN 0.247 nan 8.240 nan 0.000 0.456 62 V N 8.260 128.201 119.914 0.045 0.000 2.333 62 V HA 0.321 4.441 4.120 -0.000 0.000 0.274 62 V C -1.697 174.417 176.094 0.034 0.000 1.028 62 V CA -1.945 60.377 62.300 0.036 0.000 0.851 62 V CB 0.927 32.772 31.823 0.036 0.000 1.000 62 V HN 0.725 nan 8.190 nan 0.000 0.456 63 P HA 0.328 nan 4.420 nan 0.000 0.270 63 P C 0.262 177.575 177.300 0.023 0.000 1.223 63 P CA 0.783 63.898 63.100 0.025 0.000 0.785 63 P CB 0.883 32.595 31.700 0.020 0.000 0.923 64 G N 0.037 108.850 108.800 0.021 0.000 2.663 64 G HA2 0.080 4.040 3.960 -0.000 0.000 0.686 64 G HA3 0.080 4.040 3.960 -0.000 0.000 0.686 64 G C 0.657 175.569 174.900 0.019 0.000 1.246 64 G CA -0.178 44.933 45.100 0.018 0.000 0.795 64 G HN 0.535 nan 8.290 nan 0.000 0.627 65 A N -0.057 122.772 122.820 0.016 0.000 2.172 65 A HA 0.455 4.775 4.320 -0.000 0.000 0.216 65 A C 2.525 180.117 177.584 0.013 0.000 1.154 65 A CA 2.427 54.473 52.037 0.014 0.000 0.701 65 A CB -0.324 18.682 19.000 0.010 0.000 0.789 65 A HN 2.394 nan 8.150 nan 0.000 0.465 66 A N -0.844 121.984 122.820 0.013 0.000 2.267 66 A HA 0.501 4.821 4.320 -0.000 0.000 0.213 66 A C 1.508 179.102 177.584 0.016 0.000 1.192 66 A CA 0.810 52.854 52.037 0.012 0.000 0.851 66 A CB -0.472 18.535 19.000 0.011 0.000 0.881 66 A HN 0.570 nan 8.150 nan 0.000 0.494 67 G N -1.143 107.670 108.800 0.021 0.000 2.783 67 G HA2 0.556 4.516 3.960 -0.000 0.000 0.182 67 G HA3 0.556 4.516 3.960 -0.000 0.000 0.182 67 G C 0.556 175.478 174.900 0.036 0.000 1.516 67 G CA 0.140 45.257 45.100 0.029 0.000 1.079 67 G HN 1.448 nan 8.290 nan 0.000 0.573 68 G N -2.667 106.164 108.800 0.052 0.000 2.288 68 G HA2 0.423 4.383 3.960 -0.000 0.000 0.227 68 G HA3 0.423 4.383 3.960 -0.000 0.000 0.227 68 G C -1.431 173.528 174.900 0.099 0.000 1.339 68 G CA 0.330 45.475 45.100 0.076 0.000 1.057 68 G HN 1.654 nan 8.290 nan 0.000 0.470 69 V N 0.459 120.458 119.914 0.142 0.000 2.823 69 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 69 V C -0.787 175.405 176.094 0.163 0.000 1.072 69 V CA -0.421 61.972 62.300 0.154 0.000 0.937 69 V CB 1.822 33.759 31.823 0.190 0.000 1.013 69 V HN 1.032 nan 8.190 nan 0.000 0.430 70 K N 4.482 124.967 120.400 0.140 0.000 2.507 70 K HA 0.383 4.703 4.320 -0.000 0.000 0.251 70 K C -2.161 174.529 176.600 0.150 0.000 0.943 70 K CA -0.669 55.696 56.287 0.130 0.000 0.794 70 K CB 1.758 34.292 32.500 0.057 0.000 1.188 70 K HN 0.756 nan 8.250 nan 0.000 0.428 71 Y N 6.302 126.651 120.300 0.081 0.000 2.350 71 Y HA 0.358 4.907 4.550 -0.000 0.000 0.340 71 Y C -0.923 174.949 175.900 -0.047 0.000 1.006 71 Y CA -1.066 57.093 58.100 0.099 0.000 1.166 71 Y CB 0.619 39.208 38.460 0.215 0.000 1.168 71 Y HN 0.356 nan 8.280 nan 0.000 0.502 72 I N 9.678 129.868 120.570 -0.633 0.000 2.354 72 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 72 I C -2.582 173.106 176.117 -0.715 0.000 1.007 72 I CA -2.838 58.002 61.300 -0.767 0.000 1.167 72 I CB 1.210 38.971 38.000 -0.398 0.000 1.320 72 I HN 0.515 nan 8.210 nan 0.000 0.458 73 P HA 0.172 nan 4.420 nan 0.000 0.267 73 P C -0.497 176.711 177.300 -0.155 0.000 1.209 73 P CA 0.088 62.999 63.100 -0.315 0.000 0.763 73 P CB 0.690 32.341 31.700 -0.082 0.000 0.816 74 K N 2.867 123.219 120.400 -0.080 0.000 2.502 74 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 74 K C -0.825 175.761 176.600 -0.024 0.000 0.938 74 K CA -0.673 55.585 56.287 -0.049 0.000 0.819 74 K CB 2.763 35.259 32.500 -0.007 0.000 1.333 74 K HN 0.468 nan 8.250 nan 0.000 0.434 75 M N 2.546 122.155 119.600 0.015 0.000 2.243 75 M HA 0.301 4.780 4.480 -0.000 0.000 0.324 75 M C -0.577 175.847 176.300 0.206 0.000 1.031 75 M CA -0.662 54.675 55.300 0.062 0.000 0.949 75 M CB 0.992 33.611 32.600 0.031 0.000 1.615 75 M HN 0.211 nan 8.290 nan 0.000 0.430 76 K N 3.095 123.571 120.400 0.127 0.000 2.414 76 K HA -0.042 4.278 4.320 -0.000 0.000 0.272 76 K C 0.522 177.175 176.600 0.088 0.000 0.993 76 K CA 0.143 56.512 56.287 0.137 0.000 0.964 76 K CB 0.674 33.211 32.500 0.062 0.000 0.925 76 K HN 0.829 nan 8.250 nan 0.000 0.487 77 Q N 1.997 121.821 119.800 0.039 0.000 2.112 77 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 77 Q C 1.705 177.574 176.000 -0.217 0.000 0.987 77 Q CA 2.077 57.668 55.803 -0.353 0.000 0.858 77 Q CB -0.023 28.593 28.738 -0.204 0.000 0.905 77 Q HN 0.711 nan 8.270 nan 0.000 0.420 78 A N 0.881 123.652 122.820 -0.081 0.000 1.908 78 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 78 A C 1.886 179.449 177.584 -0.036 0.000 1.181 78 A CA 1.793 53.802 52.037 -0.047 0.000 0.627 78 A CB -0.752 18.237 19.000 -0.017 0.000 0.818 78 A HN 0.665 nan 8.150 nan 0.000 0.445 79 E N -0.167 120.016 120.200 -0.029 0.000 2.072 79 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 79 E C 2.084 178.680 176.600 -0.007 0.000 0.985 79 E CA 1.034 57.427 56.400 -0.012 0.000 0.801 79 E CB -0.287 29.402 29.700 -0.019 0.000 0.750 79 E HN 0.516 nan 8.360 nan 0.000 0.452 80 A N 1.250 124.030 122.820 -0.066 0.000 1.877 80 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 80 A C 1.955 179.495 177.584 -0.072 0.000 1.186 80 A CA 1.729 53.709 52.037 -0.095 0.000 0.620 80 A CB -0.560 18.294 19.000 -0.245 0.000 0.822 80 A HN 0.371 nan 8.150 nan 0.000 0.443 81 E N -0.648 119.550 120.200 -0.004 0.000 2.077 81 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 81 E C 2.081 178.698 176.600 0.029 0.000 0.989 81 E CA 1.251 57.711 56.400 0.100 0.000 0.800 81 E CB -0.187 29.549 29.700 0.059 0.000 0.746 81 E HN 0.837 nan 8.360 nan 0.000 0.452 82 E N 0.452 120.662 120.200 0.017 0.000 2.051 82 E HA -0.214 4.135 4.350 -0.000 0.000 0.192 82 E C 1.927 178.534 176.600 0.012 0.000 0.991 82 E CA 0.885 57.294 56.400 0.015 0.000 0.799 82 E CB -0.141 29.575 29.700 0.026 0.000 0.748 82 E HN 0.200 nan 8.360 nan 0.000 0.449 83 F N 0.912 120.799 119.950 -0.106 0.000 2.134 83 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 83 F C 1.957 177.665 175.800 -0.152 0.000 1.097 83 F CA 1.164 59.087 58.000 -0.127 0.000 1.264 83 F CB -0.391 38.514 39.000 -0.157 0.000 1.001 83 F HN -0.107 nan 8.300 nan 0.000 0.479 84 V N 0.774 120.418 119.914 -0.450 0.000 2.427 84 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 84 V C 2.468 178.361 176.094 -0.334 0.000 1.051 84 V CA 2.152 64.127 62.300 -0.541 0.000 1.048 84 V CB -0.864 30.654 31.823 -0.508 0.000 0.666 84 V HN 0.505 nan 8.190 nan 0.000 0.456 85 Q N -0.100 119.592 119.800 -0.181 0.000 2.084 85 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 85 Q C 2.209 178.122 176.000 -0.145 0.000 0.978 85 Q CA 2.352 58.090 55.803 -0.108 0.000 0.844 85 Q CB -0.208 28.502 28.738 -0.047 0.000 0.898 85 Q HN 0.638 nan 8.270 nan 0.000 0.426 86 T N 1.678 116.125 114.554 -0.179 0.000 2.746 86 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 86 T C 1.719 176.289 174.700 -0.217 0.000 1.039 86 T CA 1.200 63.206 62.100 -0.155 0.000 1.142 86 T CB -0.275 68.528 68.868 -0.109 0.000 0.866 86 T HN 0.242 nan 8.240 nan 0.000 0.444 87 L N 1.496 122.479 121.223 -0.400 0.000 2.093 87 L HA 0.143 4.483 4.340 -0.000 0.000 0.208 87 L C 2.506 179.238 176.870 -0.230 0.000 1.085 87 L CA 1.904 56.512 54.840 -0.387 0.000 0.755 87 L CB -1.202 40.452 42.059 -0.674 0.000 0.904 87 L HN 0.274 nan 8.230 nan 0.000 0.435 88 G N -1.397 107.281 108.800 -0.204 0.000 2.421 88 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 88 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 88 G C 1.427 176.277 174.900 -0.083 0.000 1.171 88 G CA 0.718 45.748 45.100 -0.117 0.000 0.775 88 G HN 0.537 nan 8.290 nan 0.000 0.543 89 Q N 0.236 119.988 119.800 -0.080 0.000 2.096 89 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 89 Q C 2.818 178.789 176.000 -0.048 0.000 0.982 89 Q CA 1.584 57.355 55.803 -0.053 0.000 0.850 89 Q CB -0.278 28.432 28.738 -0.048 0.000 0.901 89 Q HN 0.527 nan 8.270 nan 0.000 0.422 90 S N 0.373 116.036 115.700 -0.062 0.000 2.402 90 S HA -0.070 4.400 4.470 -0.000 0.000 0.229 90 S C 1.808 176.387 174.600 -0.035 0.000 1.021 90 S CA 0.730 58.903 58.200 -0.045 0.000 0.974 90 S CB -0.036 63.131 63.200 -0.055 0.000 0.800 90 S HN 0.322 nan 8.310 nan 0.000 0.484 91 L N 0.853 122.045 121.223 -0.051 0.000 2.418 91 L HA 0.250 4.590 4.340 -0.000 0.000 0.218 91 L C 2.434 179.287 176.870 -0.028 0.000 1.125 91 L CA 0.671 55.487 54.840 -0.041 0.000 0.835 91 L CB -0.444 41.575 42.059 -0.067 0.000 0.953 91 L HN 0.374 nan 8.230 nan 0.000 0.454 92 A N -0.156 122.647 122.820 -0.028 0.000 2.265 92 A HA -0.081 4.239 4.320 -0.000 0.000 0.213 92 A C 0.699 178.277 177.584 -0.010 0.000 1.255 92 A CA -0.010 52.016 52.037 -0.018 0.000 0.862 92 A CB -1.022 17.967 19.000 -0.018 0.000 0.852 92 A HN 0.472 nan 8.150 nan 0.000 0.484 93 N N 0.502 119.198 118.700 -0.005 0.000 2.442 93 N HA 0.161 4.901 4.740 -0.000 0.000 0.265 93 N C -1.915 173.597 175.510 0.003 0.000 1.138 93 N CA -1.632 51.418 53.050 0.000 0.000 0.956 93 N CB 1.128 39.619 38.487 0.006 0.000 1.067 93 N HN -0.066 nan 8.380 nan 0.000 0.474 94 P HA -0.202 nan 4.420 nan 0.000 0.217 94 P C 0.682 177.980 177.300 -0.003 0.000 1.148 94 P CA 1.058 64.159 63.100 0.000 0.000 0.828 94 P CB 0.181 31.880 31.700 -0.002 0.000 0.783 95 E N -0.089 120.107 120.200 -0.007 0.000 2.267 95 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 95 E C 1.292 177.876 176.600 -0.027 0.000 0.998 95 E CA 0.701 57.087 56.400 -0.022 0.000 0.830 95 E CB -0.096 29.590 29.700 -0.024 0.000 0.751 95 E HN 0.211 nan 8.360 nan 0.000 0.491 96 R N 0.619 121.127 120.500 0.014 0.000 2.335 96 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 96 R C 0.046 176.382 176.300 0.060 0.000 0.940 96 R CA -0.324 55.816 56.100 0.067 0.000 1.086 96 R CB -0.299 30.067 30.300 0.110 0.000 1.073 96 R HN 0.141 nan 8.270 nan 0.000 0.504 97 I N -0.313 120.271 120.570 0.023 0.000 2.752 97 I HA 0.080 4.250 4.170 -0.000 0.000 0.289 97 I C -0.338 175.806 176.117 0.044 0.000 1.197 97 I CA -0.136 61.183 61.300 0.030 0.000 1.432 97 I CB -0.043 37.966 38.000 0.016 0.000 1.359 97 I HN -0.229 nan 8.210 nan 0.000 0.571 98 L N 7.858 129.128 121.223 0.078 0.000 2.408 98 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 98 L C -2.293 174.645 176.870 0.113 0.000 0.986 98 L CA -1.501 53.397 54.840 0.097 0.000 0.820 98 L CB 2.138 44.290 42.059 0.155 0.000 1.303 98 L HN 0.557 nan 8.230 nan 0.000 0.411 99 P HA 0.242 nan 4.420 nan 0.000 0.271 99 P C 0.562 177.927 177.300 0.110 0.000 1.216 99 P CA 0.380 63.522 63.100 0.069 0.000 0.776 99 P CB 1.169 32.884 31.700 0.025 0.000 0.881 100 G N 1.606 110.500 108.800 0.155 0.000 2.176 100 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.232 100 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.232 100 G C 0.659 175.825 174.900 0.444 0.000 0.986 100 G CA 0.206 45.455 45.100 0.248 0.000 0.643 100 G HN 1.083 nan 8.290 nan 0.000 0.522 101 G N -1.696 107.303 108.800 0.332 0.000 2.165 101 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.226 101 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.226 101 G C 0.026 175.013 174.900 0.145 0.000 1.035 101 G CA 0.617 45.844 45.100 0.211 0.000 0.744 101 G HN 1.313 nan 8.290 nan 0.000 0.501 102 Y N -1.439 118.896 120.300 0.057 0.000 2.567 102 Y HA 0.726 5.276 4.550 -0.000 0.000 0.333 102 Y C 0.628 176.480 175.900 -0.080 0.000 1.106 102 Y CA -1.281 56.808 58.100 -0.019 0.000 1.157 102 Y CB 2.074 40.560 38.460 0.044 0.000 1.277 102 Y HN 0.155 nan 8.280 nan 0.000 0.490 103 V N 0.866 120.743 119.914 -0.061 0.000 2.864 103 V HA 0.231 4.351 4.120 -0.000 0.000 0.314 103 V C -1.340 174.775 176.094 0.035 0.000 1.073 103 V CA -1.360 60.918 62.300 -0.036 0.000 0.956 103 V CB 1.938 33.674 31.823 -0.144 0.000 1.023 103 V HN 0.603 nan 8.190 nan 0.000 0.435 104 Y N 3.067 123.342 120.300 -0.041 0.000 2.486 104 Y HA 0.414 4.964 4.550 -0.000 0.000 0.348 104 Y C 0.621 176.499 175.900 -0.036 0.000 1.000 104 Y CA -0.183 57.903 58.100 -0.024 0.000 1.253 104 Y CB 0.601 39.053 38.460 -0.013 0.000 1.140 104 Y HN 0.553 nan 8.280 nan 0.000 0.526 105 L N 3.690 124.677 121.223 -0.394 0.000 2.701 105 L HA 0.028 4.368 4.340 -0.000 0.000 0.238 105 L C 1.807 178.415 176.870 -0.437 0.000 1.106 105 L CA 0.287 54.934 54.840 -0.322 0.000 0.898 105 L CB 0.010 41.961 42.059 -0.181 0.000 1.188 105 L HN 0.586 nan 8.230 nan 0.000 0.508 106 T N 0.654 114.744 114.554 -0.773 0.000 2.649 106 T HA -0.250 4.099 4.350 -0.000 0.000 0.268 106 T C 1.532 176.039 174.700 -0.320 0.000 1.036 106 T CA 2.188 63.956 62.100 -0.553 0.000 1.157 106 T CB -0.334 68.162 68.868 -0.621 0.000 0.861 106 T HN 0.559 nan 8.240 nan 0.000 0.445 107 D N 1.825 122.034 120.400 -0.318 0.000 2.144 107 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 107 D C 2.221 178.490 176.300 -0.051 0.000 0.978 107 D CA 1.235 55.198 54.000 -0.062 0.000 0.833 107 D CB -0.603 40.245 40.800 0.080 0.000 0.961 107 D HN 0.638 nan 8.370 nan 0.000 0.470 108 I N -1.906 118.617 120.570 -0.078 0.000 2.406 108 I HA -0.016 4.154 4.170 -0.000 0.000 0.249 108 I C 2.280 178.380 176.117 -0.028 0.000 1.122 108 I CA 0.409 61.687 61.300 -0.037 0.000 1.431 108 I CB -0.426 37.551 38.000 -0.039 0.000 1.087 108 I HN -0.173 nan 8.210 nan 0.000 0.424 109 L N 1.740 122.929 121.223 -0.056 0.000 2.549 109 L HA 0.049 4.389 4.340 -0.000 0.000 0.229 109 L C 2.214 179.075 176.870 -0.014 0.000 1.158 109 L CA 0.878 55.703 54.840 -0.025 0.000 0.842 109 L CB -0.560 41.477 42.059 -0.036 0.000 0.952 109 L HN 0.497 nan 8.230 nan 0.000 0.452 110 G N -0.504 108.282 108.800 -0.023 0.000 3.126 110 G HA2 0.041 4.001 3.960 -0.000 0.000 0.224 110 G HA3 0.041 4.001 3.960 -0.000 0.000 0.224 110 G C 0.489 175.389 174.900 0.001 0.000 1.142 110 G CA -0.279 44.815 45.100 -0.011 0.000 0.759 110 G HN 0.187 nan 8.290 nan 0.000 0.550 111 K N 1.114 121.519 120.400 0.007 0.000 2.281 111 K HA 0.274 4.594 4.320 -0.000 0.000 0.272 111 K C -1.991 174.620 176.600 0.017 0.000 1.048 111 K CA -1.792 54.503 56.287 0.014 0.000 0.898 111 K CB 2.454 34.967 32.500 0.021 0.000 1.128 111 K HN -0.167 nan 8.250 nan 0.000 0.460 112 P HA -0.276 nan 4.420 nan 0.000 0.217 112 P C 1.390 178.696 177.300 0.010 0.000 1.148 112 P CA 1.333 64.438 63.100 0.009 0.000 0.828 112 P CB 0.269 31.968 31.700 -0.002 0.000 0.783 113 S N -1.341 114.365 115.700 0.009 0.000 2.356 113 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 113 S C 1.996 176.596 174.600 -0.001 0.000 1.032 113 S CA 1.666 59.868 58.200 0.003 0.000 1.005 113 S CB -1.644 61.563 63.200 0.011 0.000 0.867 113 S HN -0.033 nan 8.310 nan 0.000 0.449 114 V N 2.216 122.154 119.914 0.040 0.000 2.358 114 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 114 V C 2.634 178.754 176.094 0.044 0.000 1.047 114 V CA 1.699 64.055 62.300 0.094 0.000 1.035 114 V CB -0.873 31.027 31.823 0.128 0.000 0.658 114 V HN 0.462 nan 8.190 nan 0.000 0.452 115 L N 0.042 121.287 121.223 0.037 0.000 2.042 115 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 115 L C 2.758 179.648 176.870 0.034 0.000 1.076 115 L CA 1.964 56.828 54.840 0.041 0.000 0.749 115 L CB -0.743 41.348 42.059 0.054 0.000 0.893 115 L HN 0.444 nan 8.230 nan 0.000 0.432 116 S N -0.274 115.446 115.700 0.033 0.000 2.359 116 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 116 S C 2.142 176.740 174.600 -0.002 0.000 1.035 116 S CA 1.343 59.606 58.200 0.105 0.000 1.018 116 S CB -0.021 63.216 63.200 0.063 0.000 0.876 116 S HN 0.247 nan 8.310 nan 0.000 0.448 117 K N 0.729 120.980 120.400 -0.249 0.000 2.026 117 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 117 K C 2.225 178.483 176.600 -0.571 0.000 1.048 117 K CA 1.243 57.165 56.287 -0.608 0.000 0.929 117 K CB -1.161 30.535 32.500 -1.341 0.000 0.713 117 K HN 0.377 nan 8.250 nan 0.000 0.439 118 V N 0.776 120.469 119.914 -0.369 0.000 2.343 118 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 118 V C 2.460 178.314 176.094 -0.401 0.000 1.051 118 V CA 2.190 64.285 62.300 -0.341 0.000 1.036 118 V CB -1.046 30.657 31.823 -0.200 0.000 0.654 118 V HN 0.425 nan 8.190 nan 0.000 0.451 119 G N -0.678 108.051 108.800 -0.119 0.000 2.422 119 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 119 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 119 G C 1.663 176.505 174.900 -0.097 0.000 1.146 119 G CA 1.062 46.221 45.100 0.098 0.000 0.769 119 G HN 0.480 nan 8.290 nan 0.000 0.547 120 K N -0.151 119.963 120.400 -0.477 0.000 2.057 120 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 120 K C 2.414 178.765 176.600 -0.416 0.000 1.050 120 K CA 0.718 56.461 56.287 -0.907 0.000 0.935 120 K CB -0.237 31.696 32.500 -0.945 0.000 0.715 120 K HN 0.336 nan 8.250 nan 0.000 0.439 121 L N 0.344 121.373 121.223 -0.323 0.000 2.046 121 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 121 L C 2.060 178.881 176.870 -0.081 0.000 1.077 121 L CA 1.306 56.037 54.840 -0.182 0.000 0.747 121 L CB -0.228 41.702 42.059 -0.215 0.000 0.896 121 L HN 0.249 nan 8.230 nan 0.000 0.432 122 F N -0.349 119.545 119.950 -0.092 0.000 2.102 122 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 122 F C 2.639 178.439 175.800 0.000 0.000 1.105 122 F CA 0.572 58.559 58.000 -0.022 0.000 1.239 122 F CB -0.337 38.724 39.000 0.100 0.000 0.991 122 F HN 0.207 nan 8.300 nan 0.000 0.474 123 A N -1.075 121.849 122.820 0.174 0.000 1.972 123 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 123 A C 2.197 179.796 177.584 0.025 0.000 1.169 123 A CA 1.932 54.032 52.037 0.105 0.000 0.635 123 A CB -0.913 18.127 19.000 0.067 0.000 0.810 123 A HN 0.349 nan 8.150 nan 0.000 0.446 124 S N -0.835 114.818 115.700 -0.078 0.000 2.357 124 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 124 S C 1.921 176.393 174.600 -0.214 0.000 1.031 124 S CA 1.454 59.579 58.200 -0.125 0.000 0.982 124 S CB -0.402 62.719 63.200 -0.131 0.000 0.853 124 S HN 0.288 nan 8.310 nan 0.000 0.458 125 V N 0.919 120.630 119.914 -0.338 0.000 2.343 125 V HA -0.084 4.036 4.120 -0.000 0.000 0.247 125 V C 1.539 177.350 176.094 -0.472 0.000 1.051 125 V CA 1.580 63.549 62.300 -0.552 0.000 1.036 125 V CB -0.712 30.633 31.823 -0.797 0.000 0.654 125 V HN 0.536 nan 8.190 nan 0.000 0.451 126 F N 0.154 120.084 119.950 -0.033 0.000 2.664 126 F HA 0.431 4.957 4.527 -0.000 0.000 0.301 126 F C 1.877 177.662 175.800 -0.024 0.000 1.126 126 F CA 0.029 58.012 58.000 -0.028 0.000 1.373 126 F CB -1.140 37.825 39.000 -0.058 0.000 1.042 126 F HN 0.034 nan 8.300 nan 0.000 0.535 127 A N 0.102 122.983 122.820 0.103 0.000 1.978 127 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 127 A C 1.876 179.558 177.584 0.163 0.000 1.170 127 A CA 1.779 53.907 52.037 0.150 0.000 0.636 127 A CB -0.352 18.710 19.000 0.104 0.000 0.810 127 A HN 0.320 nan 8.150 nan 0.000 0.448 128 E N -0.502 119.761 120.200 0.104 0.000 2.474 128 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 128 E C 0.353 177.001 176.600 0.078 0.000 1.039 128 E CA -0.153 56.299 56.400 0.087 0.000 0.881 128 E CB 0.277 30.010 29.700 0.054 0.000 0.970 128 E HN 0.345 nan 8.360 nan 0.000 0.486 129 R N 0.818 121.375 120.500 0.095 0.000 2.531 129 R HA 0.258 4.598 4.340 -0.000 0.000 0.273 129 R C -0.168 176.142 176.300 0.018 0.000 1.070 129 R CA -0.196 55.944 56.100 0.068 0.000 1.112 129 R CB 0.408 30.765 30.300 0.094 0.000 1.049 129 R HN 0.058 nan 8.270 nan 0.000 0.508 130 E N 1.691 121.889 120.200 -0.003 0.000 2.046 130 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 130 E C -0.523 176.044 176.600 -0.054 0.000 0.989 130 E CA -0.077 56.311 56.400 -0.021 0.000 0.798 130 E CB 0.583 30.277 29.700 -0.009 0.000 1.086 130 E HN 0.325 nan 8.360 nan 0.000 0.399 131 I N 3.206 123.728 120.570 -0.081 0.000 2.404 131 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 131 I C 0.325 176.378 176.117 -0.107 0.000 0.992 131 I CA -0.450 60.781 61.300 -0.114 0.000 1.149 131 I CB 1.709 39.620 38.000 -0.148 0.000 1.315 131 I HN 0.521 nan 8.210 nan 0.000 0.446 132 D N 4.058 124.395 120.400 -0.106 0.000 2.423 132 D HA 0.164 4.804 4.640 -0.000 0.000 0.212 132 D C 0.072 176.306 176.300 -0.110 0.000 1.060 132 D CA 0.833 54.777 54.000 -0.092 0.000 0.872 132 D CB 1.823 42.577 40.800 -0.076 0.000 1.012 132 D HN 0.232 nan 8.370 nan 0.000 0.503 133 V N 0.548 120.379 119.914 -0.138 0.000 3.204 133 V HA 0.320 4.440 4.120 -0.000 0.000 0.298 133 V C -1.733 174.248 176.094 -0.188 0.000 1.328 133 V CA -0.727 61.478 62.300 -0.158 0.000 1.035 133 V CB 2.584 34.310 31.823 -0.162 0.000 1.095 133 V HN -0.236 nan 8.190 nan 0.000 0.442 134 V N 5.762 125.553 119.914 -0.205 0.000 2.581 134 V HA 0.650 4.770 4.120 -0.000 0.000 0.303 134 V C -0.051 175.907 176.094 -0.227 0.000 1.041 134 V CA -0.419 61.749 62.300 -0.221 0.000 0.907 134 V CB 1.648 33.343 31.823 -0.213 0.000 0.994 134 V HN 0.904 nan 8.190 nan 0.000 0.442 135 M N 3.530 123.000 119.600 -0.217 0.000 2.457 135 M HA 0.674 5.154 4.480 -0.000 0.000 0.300 135 M C -0.797 175.403 176.300 -0.167 0.000 1.141 135 M CA 0.023 55.206 55.300 -0.195 0.000 0.901 135 M CB 2.314 34.791 32.600 -0.204 0.000 1.687 135 M HN 0.798 nan 8.290 nan 0.000 0.449 136 T N 1.980 116.456 114.554 -0.130 0.000 2.787 136 T HA 0.638 4.988 4.350 -0.000 0.000 0.297 136 T C -2.102 172.556 174.700 -0.070 0.000 1.221 136 T CA -0.528 61.516 62.100 -0.093 0.000 1.006 136 T CB 1.912 70.748 68.868 -0.053 0.000 1.328 136 T HN 0.593 nan 8.240 nan 0.000 0.509 137 V N 1.965 121.849 119.914 -0.050 0.000 2.513 137 V HA 0.858 4.978 4.120 -0.000 0.000 0.299 137 V C 0.401 176.499 176.094 0.008 0.000 1.035 137 V CA -0.322 61.958 62.300 -0.033 0.000 0.889 137 V CB 0.980 32.766 31.823 -0.061 0.000 0.988 137 V HN 1.246 nan 8.190 nan 0.000 0.440 138 A N 4.029 126.863 122.820 0.023 0.000 2.531 138 A HA 0.438 4.757 4.320 -0.000 0.000 0.236 138 A C 1.156 178.768 177.584 0.048 0.000 1.062 138 A CA 0.696 52.757 52.037 0.040 0.000 0.760 138 A CB 0.410 19.435 19.000 0.042 0.000 0.995 138 A HN 1.517 nan 8.150 nan 0.000 0.501 139 T N -1.166 113.419 114.554 0.051 0.000 2.954 139 T HA 0.110 4.460 4.350 -0.000 0.000 0.252 139 T C 1.489 176.221 174.700 0.053 0.000 0.983 139 T CA 0.487 62.616 62.100 0.049 0.000 0.941 139 T CB -0.138 68.754 68.868 0.041 0.000 1.141 139 T HN 0.472 nan 8.240 nan 0.000 0.500 140 K N 1.757 122.190 120.400 0.055 0.000 2.074 140 K HA 0.120 4.440 4.320 -0.000 0.000 0.209 140 K C 2.235 178.875 176.600 0.066 0.000 1.048 140 K CA 1.832 58.152 56.287 0.055 0.000 0.926 140 K CB -0.992 31.549 32.500 0.068 0.000 0.713 140 K HN 0.486 nan 8.250 nan 0.000 0.444 141 G N -0.106 108.736 108.800 0.070 0.000 2.598 141 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 141 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 141 G C 1.382 176.337 174.900 0.093 0.000 1.131 141 G CA 0.339 45.486 45.100 0.078 0.000 0.785 141 G HN 0.234 nan 8.290 nan 0.000 0.539 142 I N 1.796 122.426 120.570 0.101 0.000 2.113 142 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 142 I C 0.470 176.733 176.117 0.243 0.000 1.064 142 I CA 1.610 63.011 61.300 0.168 0.000 1.320 142 I CB -0.888 37.204 38.000 0.153 0.000 1.028 142 I HN 0.172 nan 8.210 nan 0.000 0.406 143 P HA -0.160 nan 4.420 nan 0.000 0.217 143 P C 1.996 179.403 177.300 0.178 0.000 1.150 143 P CA 1.634 64.826 63.100 0.153 0.000 0.832 143 P CB -0.032 31.713 31.700 0.074 0.000 0.787 144 L N -0.266 121.053 121.223 0.160 0.000 2.046 144 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 144 L C 2.911 179.902 176.870 0.201 0.000 1.077 144 L CA 1.737 56.694 54.840 0.195 0.000 0.747 144 L CB -1.293 40.905 42.059 0.231 0.000 0.896 144 L HN -0.053 nan 8.230 nan 0.000 0.432 145 A N -0.679 122.223 122.820 0.135 0.000 1.883 145 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 145 A C 2.084 179.653 177.584 -0.025 0.000 1.186 145 A CA 1.693 53.741 52.037 0.018 0.000 0.624 145 A CB -0.997 17.960 19.000 -0.072 0.000 0.822 145 A HN 0.383 nan 8.150 nan 0.000 0.444 146 Y N -0.149 120.172 120.300 0.035 0.000 2.224 146 Y HA -0.089 4.460 4.550 -0.000 0.000 0.289 146 Y C 2.893 178.814 175.900 0.035 0.000 1.146 146 Y CA 1.016 59.127 58.100 0.018 0.000 1.182 146 Y CB -0.375 38.085 38.460 0.000 0.000 0.983 146 Y HN 0.349 nan 8.280 nan 0.000 0.524 147 A N -0.040 122.906 122.820 0.210 0.000 1.902 147 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 147 A C 2.428 180.172 177.584 0.266 0.000 1.181 147 A CA 1.820 53.971 52.037 0.191 0.000 0.623 147 A CB -1.231 17.884 19.000 0.191 0.000 0.818 147 A HN 0.401 nan 8.150 nan 0.000 0.443 148 A N -0.155 122.820 122.820 0.257 0.000 1.873 148 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 148 A C 2.518 180.207 177.584 0.176 0.000 1.186 148 A CA 2.070 54.274 52.037 0.279 0.000 0.616 148 A CB -1.070 18.088 19.000 0.263 0.000 0.823 148 A HN 1.082 nan 8.150 nan 0.000 0.442 149 A N 0.408 123.261 122.820 0.055 0.000 1.933 149 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 149 A C 2.502 180.086 177.584 -0.000 0.000 1.175 149 A CA 2.428 54.448 52.037 -0.029 0.000 0.628 149 A CB -0.965 17.943 19.000 -0.154 0.000 0.814 149 A HN 0.991 nan 8.150 nan 0.000 0.444 150 S N -1.466 114.242 115.700 0.013 0.000 2.383 150 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 150 S C 1.824 176.388 174.600 -0.060 0.000 1.026 150 S CA 1.324 59.490 58.200 -0.056 0.000 0.981 150 S CB -0.850 62.277 63.200 -0.123 0.000 0.818 150 S HN 0.593 nan 8.310 nan 0.000 0.472 151 Y N 0.580 120.902 120.300 0.037 0.000 2.439 151 Y HA 0.219 4.769 4.550 -0.000 0.000 0.292 151 Y C 1.850 177.796 175.900 0.076 0.000 1.130 151 Y CA 0.264 58.400 58.100 0.060 0.000 1.254 151 Y CB -0.012 38.481 38.460 0.056 0.000 1.000 151 Y HN 0.259 nan 8.280 nan 0.000 0.554 152 L N -0.021 121.279 121.223 0.130 0.000 2.567 152 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 152 L C 0.662 177.468 176.870 -0.108 0.000 1.119 152 L CA 0.565 55.341 54.840 -0.107 0.000 0.871 152 L CB -1.339 40.630 42.059 -0.149 0.000 1.036 152 L HN 0.365 nan 8.230 nan 0.000 0.459 153 N N 0.234 118.930 118.700 -0.007 0.000 2.756 153 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 153 N C -0.545 174.939 175.510 -0.042 0.000 1.062 153 N CA 0.474 53.521 53.050 -0.004 0.000 0.696 153 N CB -0.609 37.912 38.487 0.057 0.000 0.946 153 N HN 0.152 nan 8.380 nan 0.000 0.548 154 V N -2.515 117.360 119.914 -0.066 0.000 3.114 154 V HA 0.808 4.927 4.120 -0.000 0.000 0.308 154 V C -2.407 173.629 176.094 -0.097 0.000 1.168 154 V CA -1.490 60.760 62.300 -0.083 0.000 1.015 154 V CB 1.849 33.605 31.823 -0.111 0.000 1.050 154 V HN -0.005 nan 8.190 nan 0.000 0.433 155 P HA 0.427 nan 4.420 nan 0.000 0.276 155 P C -0.794 176.388 177.300 -0.197 0.000 1.261 155 P CA -0.271 62.759 63.100 -0.116 0.000 0.800 155 P CB 1.483 33.136 31.700 -0.079 0.000 1.066 156 V N 0.714 120.463 119.914 -0.276 0.000 2.667 156 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 156 V C 0.197 176.149 176.094 -0.237 0.000 1.048 156 V CA -0.692 61.374 62.300 -0.390 0.000 0.928 156 V CB 2.122 33.397 31.823 -0.913 0.000 1.004 156 V HN 0.263 nan 8.190 nan 0.000 0.444 157 V N 5.375 125.164 119.914 -0.208 0.000 2.540 157 V HA 0.524 4.644 4.120 -0.000 0.000 0.302 157 V C -0.484 175.537 176.094 -0.122 0.000 1.035 157 V CA -0.392 61.820 62.300 -0.147 0.000 0.873 157 V CB 1.907 33.621 31.823 -0.183 0.000 0.992 157 V HN 0.668 nan 8.190 nan 0.000 0.428 158 I N 5.233 125.765 120.570 -0.062 0.000 2.355 158 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 158 I C -0.186 175.916 176.117 -0.025 0.000 0.999 158 I CA -0.810 60.471 61.300 -0.030 0.000 1.163 158 I CB 1.843 39.860 38.000 0.028 0.000 1.316 158 I HN 0.240 nan 8.210 nan 0.000 0.454 159 V N 7.170 127.061 119.914 -0.038 0.000 2.555 159 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 159 V C 0.576 176.675 176.094 0.008 0.000 1.044 159 V CA -0.419 61.867 62.300 -0.023 0.000 1.026 159 V CB 0.617 32.410 31.823 -0.051 0.000 0.981 159 V HN 0.613 nan 8.190 nan 0.000 0.480 160 R N 4.332 124.849 120.500 0.029 0.000 2.368 160 R HA 0.341 4.681 4.340 -0.000 0.000 0.302 160 R C 0.260 176.598 176.300 0.063 0.000 1.002 160 R CA -0.605 55.521 56.100 0.043 0.000 0.929 160 R CB 1.248 31.573 30.300 0.042 0.000 1.073 160 R HN 0.747 nan 8.270 nan 0.000 0.464 161 K N 0.864 121.308 120.400 0.074 0.000 2.969 161 K HA 0.101 4.421 4.320 -0.000 0.000 0.222 161 K C -0.127 176.517 176.600 0.074 0.000 1.172 161 K CA -0.406 55.945 56.287 0.106 0.000 1.192 161 K CB 0.150 32.733 32.500 0.139 0.000 1.111 161 K HN 0.522 nan 8.250 nan 0.000 0.457 169 S N 1.900 117.600 115.700 -0.000 0.000 3.829 169 S HA 0.455 4.925 4.470 -0.000 0.000 0.250 169 S C -0.042 174.552 174.600 -0.010 0.000 1.263 169 S CA 0.137 58.329 58.200 -0.014 0.000 0.955 169 S CB -0.200 62.985 63.200 -0.024 0.000 1.611 169 S HN 0.516 nan 8.310 nan 0.000 0.483 170 T N 2.632 117.185 114.554 -0.002 0.000 2.875 170 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 170 T C 0.377 175.075 174.700 -0.005 0.000 0.995 170 T CA -0.446 61.663 62.100 0.015 0.000 1.060 170 T CB 1.160 70.044 68.868 0.027 0.000 0.967 170 T HN 0.179 nan 8.240 nan 0.000 0.476 171 V N 2.618 122.540 119.914 0.012 0.000 2.713 171 V HA 0.717 4.837 4.120 -0.000 0.000 0.307 171 V C 0.087 176.212 176.094 0.051 0.000 1.052 171 V CA -0.448 61.846 62.300 -0.011 0.000 0.967 171 V CB 1.977 33.761 31.823 -0.065 0.000 1.019 171 V HN 1.012 nan 8.190 nan 0.000 0.459 172 S N 3.101 118.825 115.700 0.041 0.000 2.607 172 S HA 0.779 5.248 4.470 -0.000 0.000 0.273 172 S C -1.369 173.270 174.600 0.065 0.000 1.148 172 S CA -0.514 57.723 58.200 0.062 0.000 0.833 172 S CB 1.975 65.203 63.200 0.048 0.000 1.130 172 S HN 0.432 nan 8.310 nan 0.000 0.470 173 I N 1.813 122.437 120.570 0.090 0.000 3.006 173 I HA 0.462 4.632 4.170 -0.000 0.000 0.306 173 I C -1.180 175.025 176.117 0.146 0.000 1.250 173 I CA -0.693 60.668 61.300 0.102 0.000 0.996 173 I CB 2.398 40.459 38.000 0.103 0.000 1.261 173 I HN 0.590 nan 8.210 nan 0.000 0.442 174 N N 3.276 122.054 118.700 0.130 0.000 2.335 174 N HA 0.711 5.451 4.740 -0.000 0.000 0.304 174 N C -1.404 174.211 175.510 0.175 0.000 1.135 174 N CA -0.296 52.813 53.050 0.099 0.000 0.817 174 N CB 2.928 41.428 38.487 0.021 0.000 1.294 174 N HN 0.589 nan 8.380 nan 0.000 0.497 175 Y N -2.976 117.324 120.300 0.000 0.000 2.713 175 Y HA 0.547 5.096 4.550 -0.000 0.000 0.335 175 Y C -1.838 174.061 175.900 -0.002 0.000 1.222 175 Y CA -1.144 56.954 58.100 -0.003 0.000 1.061 175 Y CB 0.563 39.019 38.460 -0.007 0.000 1.314 175 Y HN 0.110 nan 8.280 nan 0.000 0.453 176 V N 2.690 122.623 119.914 0.032 0.000 2.370 176 V HA 0.458 4.578 4.120 -0.000 0.000 0.283 176 V C 0.478 176.644 176.094 0.120 0.000 1.023 176 V CA -0.207 62.067 62.300 -0.043 0.000 0.857 176 V CB 0.867 32.688 31.823 -0.003 0.000 0.985 176 V HN 0.986 nan 8.190 nan 0.000 0.443 177 S N 4.065 119.798 115.700 0.055 0.000 2.618 177 S HA 0.295 4.765 4.470 -0.000 0.000 0.254 177 S C 1.427 176.100 174.600 0.121 0.000 1.284 177 S CA 0.651 58.962 58.200 0.185 0.000 0.975 177 S CB 0.787 64.072 63.200 0.142 0.000 1.022 177 S HN 0.993 nan 8.310 nan 0.000 0.571 178 G N -0.452 108.433 108.800 0.143 0.000 2.944 178 G HA2 0.135 4.095 3.960 -0.000 0.000 0.220 178 G HA3 0.135 4.095 3.960 -0.000 0.000 0.220 178 G C 1.382 176.405 174.900 0.204 0.000 1.100 178 G CA 0.592 45.778 45.100 0.143 0.000 0.780 178 G HN 0.605 nan 8.290 nan 0.000 0.539 179 S N -0.308 115.494 115.700 0.170 0.000 2.356 179 S HA 0.189 4.659 4.470 -0.000 0.000 0.219 179 S C 1.331 175.954 174.600 0.038 0.000 1.036 179 S CA 0.980 59.227 58.200 0.077 0.000 0.965 179 S CB -0.119 63.072 63.200 -0.014 0.000 0.864 179 S HN 0.290 nan 8.310 nan 0.000 0.471 180 S N 0.105 115.819 115.700 0.023 0.000 2.621 180 S HA 0.476 4.946 4.470 -0.000 0.000 0.302 180 S C -0.007 174.591 174.600 -0.003 0.000 1.093 180 S CA -0.667 57.533 58.200 0.000 0.000 1.017 180 S CB 1.476 64.663 63.200 -0.021 0.000 1.077 180 S HN 0.411 nan 8.310 nan 0.000 0.517 181 N N 1.062 119.757 118.700 -0.009 0.000 2.280 181 N HA 0.113 4.853 4.740 -0.000 0.000 0.192 181 N C 0.274 175.763 175.510 -0.035 0.000 1.109 181 N CA -0.259 52.784 53.050 -0.013 0.000 0.855 181 N CB 0.089 38.574 38.487 -0.003 0.000 0.974 181 N HN 0.660 nan 8.380 nan 0.000 0.482 182 R N 0.488 120.959 120.500 -0.048 0.000 2.438 182 R HA 0.201 4.541 4.340 -0.000 0.000 0.287 182 R C -0.216 176.018 176.300 -0.111 0.000 1.077 182 R CA -0.422 55.639 56.100 -0.065 0.000 1.034 182 R CB 0.527 30.792 30.300 -0.058 0.000 0.993 182 R HN 0.046 nan 8.270 nan 0.000 0.459 183 I N 3.385 123.891 120.570 -0.107 0.000 2.775 183 I HA -0.116 4.054 4.170 -0.000 0.000 0.290 183 I C 0.606 176.588 176.117 -0.224 0.000 1.203 183 I CA 0.792 61.998 61.300 -0.157 0.000 1.433 183 I CB 0.446 38.387 38.000 -0.098 0.000 1.354 183 I HN 0.640 nan 8.210 nan 0.000 0.579 184 Q N 4.435 123.982 119.800 -0.423 0.000 2.378 184 Q HA 0.586 4.926 4.340 -0.000 0.000 0.276 184 Q C -0.999 174.788 176.000 -0.356 0.000 1.083 184 Q CA -0.922 54.602 55.803 -0.466 0.000 0.856 184 Q CB 2.372 30.666 28.738 -0.740 0.000 1.383 184 Q HN 0.523 nan 8.270 nan 0.000 0.458 185 T N 1.788 116.272 114.554 -0.117 0.000 2.841 185 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 185 T C -0.462 174.349 174.700 0.184 0.000 0.991 185 T CA -0.704 61.432 62.100 0.061 0.000 0.966 185 T CB 0.654 69.540 68.868 0.030 0.000 0.962 185 T HN 0.492 nan 8.240 nan 0.000 0.438 186 M N 1.553 121.316 119.600 0.272 0.000 2.383 186 M HA 0.816 5.296 4.480 -0.000 0.000 0.325 186 M C -0.303 176.068 176.300 0.118 0.000 1.092 186 M CA -0.797 54.621 55.300 0.197 0.000 0.961 186 M CB 1.839 34.529 32.600 0.149 0.000 1.672 186 M HN 0.526 nan 8.290 nan 0.000 0.438 187 S N 2.663 118.416 115.700 0.088 0.000 2.634 187 S HA 0.939 5.409 4.470 -0.000 0.000 0.296 187 S C -1.201 173.447 174.600 0.080 0.000 1.104 187 S CA -0.874 57.375 58.200 0.082 0.000 0.920 187 S CB 2.380 65.621 63.200 0.067 0.000 1.111 187 S HN 0.866 nan 8.310 nan 0.000 0.493 188 L N 1.183 122.474 121.223 0.113 0.000 2.543 188 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 188 L C -0.187 176.794 176.870 0.184 0.000 0.945 188 L CA -0.357 54.561 54.840 0.130 0.000 0.869 188 L CB 1.438 43.574 42.059 0.129 0.000 1.294 188 L HN 1.170 nan 8.230 nan 0.000 0.405 189 A N 3.771 126.669 122.820 0.130 0.000 2.561 189 A HA 0.187 4.507 4.320 -0.000 0.000 0.234 189 A C 1.110 178.817 177.584 0.205 0.000 1.055 189 A CA 0.164 52.273 52.037 0.120 0.000 0.756 189 A CB 0.186 19.233 19.000 0.078 0.000 0.986 189 A HN 0.819 nan 8.150 nan 0.000 0.505 190 K N 1.566 122.043 120.400 0.128 0.000 2.211 190 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 190 K C 1.746 178.450 176.600 0.173 0.000 1.050 190 K CA 1.641 57.994 56.287 0.109 0.000 0.945 190 K CB -0.081 32.388 32.500 -0.052 0.000 0.732 190 K HN 0.885 nan 8.250 nan 0.000 0.451 191 R N -0.662 119.905 120.500 0.112 0.000 2.319 191 R HA 0.149 4.489 4.340 -0.000 0.000 0.204 191 R C 0.961 177.311 176.300 0.083 0.000 0.954 191 R CA 0.469 56.618 56.100 0.083 0.000 1.066 191 R CB 0.084 30.413 30.300 0.049 0.000 0.991 191 R HN -0.149 nan 8.270 nan 0.000 0.486 192 S N 0.157 115.924 115.700 0.112 0.000 2.556 192 S HA 0.258 4.728 4.470 -0.000 0.000 0.216 192 S C 0.149 174.742 174.600 -0.011 0.000 0.970 192 S CA -0.119 58.109 58.200 0.046 0.000 0.912 192 S CB 0.189 63.407 63.200 0.030 0.000 0.790 192 S HN 0.414 nan 8.310 nan 0.000 0.504 193 M N 1.374 120.996 119.600 0.037 0.000 2.325 193 M HA 0.270 4.750 4.480 -0.000 0.000 0.285 193 M C -1.767 174.570 176.300 0.062 0.000 1.119 193 M CA -0.435 54.827 55.300 -0.063 0.000 0.959 193 M CB 1.693 34.067 32.600 -0.377 0.000 1.737 193 M HN -0.171 nan 8.290 nan 0.000 0.486 194 K N 3.183 123.594 120.400 0.019 0.000 2.383 194 K HA 0.218 4.538 4.320 -0.000 0.000 0.286 194 K C -0.127 176.519 176.600 0.077 0.000 1.051 194 K CA 0.004 56.321 56.287 0.051 0.000 0.974 194 K CB 0.670 33.178 32.500 0.013 0.000 0.968 194 K HN 0.727 nan 8.250 nan 0.000 0.475 195 T N 1.433 116.067 114.554 0.133 0.000 2.946 195 T HA 0.198 4.548 4.350 -0.000 0.000 0.311 195 T C 1.051 175.791 174.700 0.067 0.000 1.063 195 T CA 0.285 62.471 62.100 0.143 0.000 1.139 195 T CB 0.766 69.700 68.868 0.111 0.000 0.994 195 T HN 0.892 nan 8.240 nan 0.000 0.547 196 G N 2.082 110.917 108.800 0.057 0.000 2.141 196 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.242 196 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.242 196 G C 0.176 175.074 174.900 -0.004 0.000 0.982 196 G CA 0.010 45.123 45.100 0.022 0.000 0.662 196 G HN 1.063 nan 8.290 nan 0.000 0.527 197 S N 0.836 116.525 115.700 -0.019 0.000 2.565 197 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 197 S C 0.315 174.872 174.600 -0.071 0.000 1.309 197 S CA -0.573 57.595 58.200 -0.053 0.000 1.043 197 S CB 0.762 63.912 63.200 -0.083 0.000 0.939 197 S HN 0.377 nan 8.310 nan 0.000 0.504 198 N N 2.285 120.939 118.700 -0.076 0.000 2.406 198 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 198 N C -0.939 174.494 175.510 -0.129 0.000 1.069 198 N CA -0.092 52.904 53.050 -0.090 0.000 0.947 198 N CB 0.917 39.359 38.487 -0.076 0.000 1.111 198 N HN 0.218 nan 8.380 nan 0.000 0.497 199 V N 3.183 123.006 119.914 -0.151 0.000 2.394 199 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 199 V C 0.130 176.080 176.094 -0.239 0.000 1.031 199 V CA -0.950 61.236 62.300 -0.191 0.000 0.881 199 V CB 1.503 33.210 31.823 -0.193 0.000 0.982 199 V HN 0.411 nan 8.190 nan 0.000 0.451 200 L N 7.347 128.401 121.223 -0.280 0.000 2.257 200 L HA 0.564 4.904 4.340 -0.000 0.000 0.290 200 L C -0.296 176.366 176.870 -0.346 0.000 1.044 200 L CA 0.387 54.988 54.840 -0.397 0.000 0.810 200 L CB 0.530 42.333 42.059 -0.428 0.000 1.193 200 L HN 0.508 nan 8.230 nan 0.000 0.425 201 I N 5.975 126.337 120.570 -0.347 0.000 2.428 201 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 201 I C -0.346 175.588 176.117 -0.306 0.000 1.019 201 I CA -0.325 60.810 61.300 -0.275 0.000 1.351 201 I CB 1.103 38.971 38.000 -0.220 0.000 1.412 201 I HN 0.453 nan 8.210 nan 0.000 0.513 202 I N 5.121 125.545 120.570 -0.243 0.000 2.619 202 I HA 0.467 4.637 4.170 -0.000 0.000 0.292 202 I C -0.794 175.258 176.117 -0.109 0.000 1.100 202 I CA -0.334 60.825 61.300 -0.235 0.000 1.043 202 I CB 1.848 39.726 38.000 -0.203 0.000 1.239 202 I HN 0.500 nan 8.210 nan 0.000 0.420 203 D N 2.798 123.168 120.400 -0.051 0.000 2.583 203 D HA 0.219 4.859 4.640 -0.000 0.000 0.248 203 D C 0.258 176.624 176.300 0.110 0.000 1.209 203 D CA -0.210 53.800 54.000 0.017 0.000 0.848 203 D CB 2.479 43.263 40.800 -0.027 0.000 1.431 203 D HN 0.557 nan 8.370 nan 0.000 0.436 204 D N 0.133 120.611 120.400 0.130 0.000 2.120 204 D HA -0.051 4.588 4.640 -0.000 0.000 0.202 204 D C 0.431 176.887 176.300 0.259 0.000 0.972 204 D CA 0.647 54.754 54.000 0.177 0.000 0.837 204 D CB 0.260 41.147 40.800 0.144 0.000 0.989 204 D HN 0.181 nan 8.370 nan 0.000 0.469 205 F N 0.537 120.503 119.950 0.028 0.000 2.573 205 F HA 0.465 4.992 4.527 0.000 0.000 0.316 205 F C -1.446 174.337 175.800 -0.028 0.000 1.148 205 F CA -1.635 56.366 58.000 0.001 0.000 0.940 205 F CB 1.846 40.845 39.000 -0.002 0.000 1.214 205 F HN -0.174 nan 8.300 nan 0.000 0.448 206 M N 8.017 127.337 119.600 -0.466 0.000 2.044 206 M HA 0.304 4.784 4.480 -0.000 0.000 0.333 206 M C -0.162 175.625 176.300 -0.856 0.000 1.004 206 M CA -0.070 54.905 55.300 -0.542 0.000 0.954 206 M CB 1.024 33.405 32.600 -0.364 0.000 1.468 206 M HN 0.906 nan 8.290 nan 0.000 0.414 207 K N 3.329 123.196 120.400 -0.889 0.000 2.167 207 K HA 0.304 4.624 4.320 -0.000 0.000 0.214 207 K C 1.424 177.826 176.600 -0.330 0.000 1.024 207 K CA 1.119 56.969 56.287 -0.727 0.000 0.951 207 K CB 0.114 32.211 32.500 -0.672 0.000 0.907 207 K HN 0.783 nan 8.250 nan 0.000 0.459 208 A N -0.148 122.543 122.820 -0.215 0.000 1.935 208 A HA 0.196 4.516 4.320 -0.000 0.000 0.214 208 A C 1.552 179.064 177.584 -0.120 0.000 1.178 208 A CA 1.560 53.530 52.037 -0.111 0.000 0.640 208 A CB -0.344 18.636 19.000 -0.035 0.000 0.825 208 A HN 0.698 nan 8.150 nan 0.000 0.447 209 G N -2.715 105.992 108.800 -0.156 0.000 2.195 209 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.224 209 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.224 209 G C 1.383 176.218 174.900 -0.108 0.000 0.990 209 G CA 0.762 45.765 45.100 -0.162 0.000 0.639 209 G HN 1.240 nan 8.290 nan 0.000 0.514 210 G N 0.331 109.103 108.800 -0.045 0.000 2.421 210 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 210 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 210 G C 1.710 176.558 174.900 -0.086 0.000 1.171 210 G CA 2.522 47.633 45.100 0.017 0.000 0.775 210 G HN 0.686 nan 8.290 nan 0.000 0.543 211 T N 1.502 115.954 114.554 -0.170 0.000 2.635 211 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 211 T C 2.364 176.858 174.700 -0.344 0.000 1.040 211 T CA 1.295 63.127 62.100 -0.447 0.000 1.156 211 T CB -0.224 68.476 68.868 -0.280 0.000 0.863 211 T HN 0.242 nan 8.240 nan 0.000 0.430 212 I N 1.187 121.620 120.570 -0.228 0.000 2.394 212 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 212 I C 2.705 178.728 176.117 -0.158 0.000 1.136 212 I CA 0.846 62.031 61.300 -0.192 0.000 1.425 212 I CB -0.362 37.526 38.000 -0.186 0.000 1.079 212 I HN 0.278 nan 8.210 nan 0.000 0.425 213 N N 1.144 119.763 118.700 -0.135 0.000 2.142 213 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 213 N C 1.943 177.403 175.510 -0.082 0.000 1.023 213 N CA 1.626 54.625 53.050 -0.084 0.000 0.852 213 N CB -0.129 38.329 38.487 -0.049 0.000 0.998 213 N HN 0.383 nan 8.380 nan 0.000 0.424 214 G N 1.220 109.943 108.800 -0.128 0.000 2.440 214 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 214 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 214 G C 1.660 176.487 174.900 -0.122 0.000 1.154 214 G CA 0.462 45.491 45.100 -0.119 0.000 0.767 214 G HN 0.254 nan 8.290 nan 0.000 0.552 215 M N -0.072 119.421 119.600 -0.179 0.000 2.159 215 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 215 M C 2.550 178.792 176.300 -0.096 0.000 1.063 215 M CA 1.086 56.302 55.300 -0.141 0.000 1.110 215 M CB -0.283 32.215 32.600 -0.170 0.000 1.374 215 M HN 0.230 nan 8.290 nan 0.000 0.411 216 I N 0.177 120.694 120.570 -0.088 0.000 2.315 216 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 216 I C 1.919 178.021 176.117 -0.026 0.000 1.117 216 I CA 0.906 62.170 61.300 -0.060 0.000 1.404 216 I CB -0.646 37.324 38.000 -0.051 0.000 1.071 216 I HN 0.346 nan 8.210 nan 0.000 0.419 217 N N 1.073 119.763 118.700 -0.015 0.000 2.142 217 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 217 N C 1.987 177.521 175.510 0.040 0.000 1.023 217 N CA 1.037 54.094 53.050 0.012 0.000 0.852 217 N CB -0.420 38.078 38.487 0.017 0.000 0.998 217 N HN 0.327 nan 8.380 nan 0.000 0.424 218 L N 0.643 121.891 121.223 0.042 0.000 2.081 218 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 218 L C 1.635 178.621 176.870 0.194 0.000 1.080 218 L CA 1.034 55.938 54.840 0.108 0.000 0.754 218 L CB -0.150 41.955 42.059 0.076 0.000 0.893 218 L HN 0.030 nan 8.230 nan 0.000 0.433 219 L N -0.167 121.108 121.223 0.087 0.000 2.265 219 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 219 L C 2.180 179.149 176.870 0.164 0.000 1.117 219 L CA 1.430 56.324 54.840 0.091 0.000 0.782 219 L CB -1.053 40.987 42.059 -0.032 0.000 0.914 219 L HN 0.343 nan 8.230 nan 0.000 0.441 220 D N 0.099 120.564 120.400 0.108 0.000 2.092 220 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 220 D C 1.715 178.069 176.300 0.090 0.000 0.994 220 D CA 1.045 55.089 54.000 0.074 0.000 0.828 220 D CB 0.202 41.027 40.800 0.042 0.000 0.963 220 D HN 0.330 nan 8.370 nan 0.000 0.450 221 E N -0.670 119.588 120.200 0.097 0.000 2.448 221 E HA -0.173 4.177 4.350 -0.000 0.000 0.203 221 E C 0.944 177.450 176.600 -0.156 0.000 1.046 221 E CA 0.544 56.925 56.400 -0.030 0.000 0.871 221 E CB -0.242 29.415 29.700 -0.070 0.000 0.790 221 E HN 0.463 nan 8.360 nan 0.000 0.545 222 F N -0.121 119.816 119.950 -0.021 0.000 2.729 222 F HA 0.201 4.728 4.527 -0.000 0.000 0.315 222 F C 0.786 176.572 175.800 -0.023 0.000 1.102 222 F CA -0.400 57.586 58.000 -0.023 0.000 1.204 222 F CB -0.146 38.837 39.000 -0.028 0.000 1.052 222 F HN -0.058 nan 8.300 nan 0.000 0.551 223 N N 0.818 119.598 118.700 0.134 0.000 2.735 223 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 223 N C -0.310 175.243 175.510 0.071 0.000 1.083 223 N CA 0.155 53.249 53.050 0.073 0.000 0.703 223 N CB -0.617 37.899 38.487 0.048 0.000 1.005 223 N HN 0.252 nan 8.380 nan 0.000 0.550 224 A N 0.800 123.670 122.820 0.084 0.000 2.304 224 A HA 0.536 4.856 4.320 -0.000 0.000 0.301 224 A C -0.167 177.411 177.584 -0.010 0.000 1.132 224 A CA -0.459 51.590 52.037 0.020 0.000 0.819 224 A CB 0.540 19.525 19.000 -0.024 0.000 1.094 224 A HN 0.462 nan 8.150 nan 0.000 0.492 225 N N 1.317 119.997 118.700 -0.034 0.000 2.446 225 N HA 0.278 5.018 4.740 -0.000 0.000 0.265 225 N C -0.885 174.583 175.510 -0.070 0.000 0.975 225 N CA -0.399 52.627 53.050 -0.040 0.000 0.928 225 N CB 1.875 40.344 38.487 -0.031 0.000 1.160 225 N HN 0.310 nan 8.380 nan 0.000 0.495 226 V N 2.177 122.049 119.914 -0.070 0.000 2.420 226 V HA -0.005 4.115 4.120 -0.000 0.000 0.274 226 V C 1.557 177.586 176.094 -0.108 0.000 1.003 226 V CA 0.253 62.493 62.300 -0.101 0.000 1.092 226 V CB 0.062 31.836 31.823 -0.082 0.000 1.002 226 V HN 0.802 nan 8.190 nan 0.000 0.473 227 A N 4.215 126.940 122.820 -0.157 0.000 2.072 227 A HA 0.565 4.885 4.320 -0.000 0.000 0.216 227 A C 1.130 178.567 177.584 -0.245 0.000 1.156 227 A CA 0.935 52.874 52.037 -0.162 0.000 0.701 227 A CB 0.013 18.906 19.000 -0.177 0.000 0.816 227 A HN 1.238 nan 8.150 nan 0.000 0.458 228 G N -1.611 106.965 108.800 -0.372 0.000 2.355 228 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 228 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 228 G C -1.536 173.028 174.900 -0.560 0.000 1.507 228 G CA -0.695 44.061 45.100 -0.573 0.000 0.823 228 G HN 0.261 nan 8.290 nan 0.000 0.569 229 I N 0.412 120.770 120.570 -0.354 0.000 2.499 229 I HA 0.661 4.831 4.170 -0.000 0.000 0.288 229 I C 0.296 176.365 176.117 -0.081 0.000 1.048 229 I CA -0.824 60.352 61.300 -0.206 0.000 1.062 229 I CB 2.538 40.527 38.000 -0.019 0.000 1.238 229 I HN 0.802 nan 8.210 nan 0.000 0.426 230 G N 5.265 113.904 108.800 -0.267 0.000 2.666 230 G HA2 0.684 4.644 3.960 -0.000 0.000 0.303 230 G HA3 0.684 4.644 3.960 -0.000 0.000 0.303 230 G C -1.085 173.669 174.900 -0.245 0.000 1.412 230 G CA -0.590 44.303 45.100 -0.345 0.000 0.979 230 G HN 0.518 nan 8.290 nan 0.000 0.507 231 V N 1.663 121.661 119.914 0.140 0.000 2.823 231 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 231 V C 0.933 177.278 176.094 0.419 0.000 1.072 231 V CA -0.891 61.553 62.300 0.239 0.000 0.937 231 V CB 1.726 33.624 31.823 0.126 0.000 1.013 231 V HN 0.664 nan 8.190 nan 0.000 0.430 232 L N 4.083 125.524 121.223 0.363 0.000 2.023 232 L HA 0.289 4.629 4.340 -0.000 0.000 0.205 232 L C 0.640 177.625 176.870 0.191 0.000 1.073 232 L CA 2.085 57.071 54.840 0.244 0.000 0.745 232 L CB 0.217 42.375 42.059 0.165 0.000 0.900 232 L HN 0.642 nan 8.230 nan 0.000 0.435 233 V N 0.751 120.808 119.914 0.239 0.000 2.588 233 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 233 V C -0.678 175.650 176.094 0.391 0.000 1.042 233 V CA -0.743 61.724 62.300 0.279 0.000 0.877 233 V CB 1.560 33.504 31.823 0.203 0.000 0.996 233 V HN 0.414 nan 8.190 nan 0.000 0.425 234 E N 3.817 124.191 120.200 0.290 0.000 2.187 234 E HA 0.797 5.147 4.350 -0.000 0.000 0.268 234 E C -0.369 176.350 176.600 0.197 0.000 0.896 234 E CA -0.780 55.719 56.400 0.164 0.000 0.766 234 E CB 2.104 31.907 29.700 0.172 0.000 1.142 234 E HN 0.784 nan 8.360 nan 0.000 0.408 235 A N 3.099 125.956 122.820 0.062 0.000 2.477 235 A HA 0.106 4.425 4.320 -0.000 0.000 0.246 235 A C 0.260 177.882 177.584 0.065 0.000 1.078 235 A CA -0.278 51.826 52.037 0.112 0.000 0.770 235 A CB 0.286 19.250 19.000 -0.059 0.000 1.011 235 A HN 0.779 nan 8.150 nan 0.000 0.494 236 E N 1.565 121.815 120.200 0.082 0.000 2.558 236 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 236 E C 0.896 177.523 176.600 0.043 0.000 0.968 236 E CA 1.485 57.925 56.400 0.066 0.000 0.939 236 E CB -0.188 29.547 29.700 0.058 0.000 0.921 236 E HN 1.812 nan 8.360 nan 0.000 0.477 237 G N 2.979 111.808 108.800 0.048 0.000 2.520 237 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.264 237 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.264 237 G C 0.174 175.084 174.900 0.017 0.000 1.140 237 G CA -0.050 45.071 45.100 0.035 0.000 1.012 237 G HN 0.577 nan 8.290 nan 0.000 0.511 238 V N -0.535 119.397 119.914 0.030 0.000 3.426 238 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 238 V C 1.334 177.454 176.094 0.043 0.000 1.544 238 V CA 0.811 63.104 62.300 -0.012 0.000 1.017 238 V CB 0.721 32.487 31.823 -0.095 0.000 0.821 238 V HN 0.611 nan 8.190 nan 0.000 0.432 239 D N 1.220 121.701 120.400 0.134 0.000 2.841 239 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 239 D C 0.514 176.884 176.300 0.116 0.000 1.228 239 D CA 0.303 54.427 54.000 0.207 0.000 0.872 239 D CB 0.071 40.999 40.800 0.214 0.000 1.082 239 D HN 0.582 nan 8.370 nan 0.000 0.457 240 E N -0.948 119.297 120.200 0.073 0.000 2.662 240 E HA 0.154 4.504 4.350 -0.000 0.000 0.187 240 E C 0.835 177.453 176.600 0.029 0.000 0.924 240 E CA -0.311 56.118 56.400 0.048 0.000 1.330 240 E CB 0.621 30.343 29.700 0.036 0.000 1.136 240 E HN -0.034 nan 8.360 nan 0.000 0.569 241 R N 0.189 120.701 120.500 0.020 0.000 2.509 241 R HA 0.364 4.704 4.340 -0.000 0.000 0.297 241 R C -0.449 175.843 176.300 -0.013 0.000 0.951 241 R CA -0.093 56.003 56.100 -0.005 0.000 1.103 241 R CB 1.089 31.370 30.300 -0.032 0.000 1.283 241 R HN -0.026 nan 8.270 nan 0.000 0.534 242 L N 0.800 122.033 121.223 0.016 0.000 2.505 242 L HA 0.226 4.566 4.340 -0.000 0.000 0.266 242 L C 0.734 177.651 176.870 0.079 0.000 0.954 242 L CA -0.450 54.404 54.840 0.024 0.000 0.852 242 L CB 2.325 44.369 42.059 -0.024 0.000 1.282 242 L HN -0.112 nan 8.230 nan 0.000 0.403 243 V N -0.837 119.112 119.914 0.058 0.000 3.406 243 V HA 0.252 4.372 4.120 -0.000 0.000 0.263 243 V C 0.280 176.421 176.094 0.078 0.000 1.172 243 V CA 0.240 62.577 62.300 0.061 0.000 1.140 243 V CB -0.585 31.259 31.823 0.036 0.000 0.784 243 V HN 0.766 nan 8.190 nan 0.000 0.467 244 D N 1.731 122.187 120.400 0.095 0.000 2.302 244 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 244 D C -0.002 176.419 176.300 0.201 0.000 1.094 244 D CA -0.232 53.834 54.000 0.110 0.000 0.897 244 D CB 0.958 41.802 40.800 0.074 0.000 1.200 244 D HN 0.463 nan 8.370 nan 0.000 0.429 245 E N 1.788 122.086 120.200 0.164 0.000 2.344 245 E HA 0.166 4.516 4.350 -0.000 0.000 0.270 245 E C -1.260 175.525 176.600 0.309 0.000 1.021 245 E CA -0.400 56.113 56.400 0.188 0.000 0.887 245 E CB 0.415 30.205 29.700 0.150 0.000 0.997 245 E HN 0.535 nan 8.360 nan 0.000 0.429 246 Y N 1.694 122.140 120.300 0.243 0.000 2.588 246 Y HA 0.509 5.058 4.550 -0.000 0.000 0.343 246 Y C -1.101 174.954 175.900 0.257 0.000 1.065 246 Y CA -1.394 56.827 58.100 0.202 0.000 1.038 246 Y CB 1.236 39.748 38.460 0.086 0.000 1.297 246 Y HN 0.373 nan 8.280 nan 0.000 0.467 247 M N 3.783 123.451 119.600 0.113 0.000 2.383 247 M HA 0.629 5.109 4.480 -0.000 0.000 0.325 247 M C -1.305 175.115 176.300 0.201 0.000 1.092 247 M CA -0.450 54.725 55.300 -0.208 0.000 0.961 247 M CB 1.893 33.858 32.600 -1.059 0.000 1.672 247 M HN 1.010 nan 8.290 nan 0.000 0.438 248 S N 4.429 120.286 115.700 0.263 0.000 2.542 248 S HA 0.545 5.015 4.470 -0.000 0.000 0.293 248 S C 0.354 175.153 174.600 0.332 0.000 1.089 248 S CA -1.006 57.405 58.200 0.351 0.000 0.961 248 S CB 1.726 65.168 63.200 0.403 0.000 1.062 248 S HN 0.844 nan 8.310 nan 0.000 0.483 249 L N 0.475 121.844 121.223 0.242 0.000 2.168 249 L HA 0.363 4.703 4.340 -0.000 0.000 0.203 249 L C -0.021 176.942 176.870 0.155 0.000 1.078 249 L CA 0.765 55.661 54.840 0.093 0.000 0.780 249 L CB -0.264 41.723 42.059 -0.119 0.000 0.939 249 L HN 0.538 nan 8.230 nan 0.000 0.451 250 L N -1.131 120.175 121.223 0.139 0.000 2.371 250 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 250 L C -0.716 176.244 176.870 0.150 0.000 1.006 250 L CA -0.415 54.496 54.840 0.118 0.000 0.818 250 L CB 2.292 44.371 42.059 0.033 0.000 1.354 250 L HN -0.231 nan 8.230 nan 0.000 0.415 251 T N 3.349 117.978 114.554 0.125 0.000 2.786 251 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 251 T C -0.669 174.088 174.700 0.094 0.000 0.992 251 T CA -0.304 61.873 62.100 0.128 0.000 0.954 251 T CB 1.328 70.264 68.868 0.113 0.000 0.934 251 T HN 0.255 nan 8.240 nan 0.000 0.440 252 L N 4.142 125.434 121.223 0.115 0.000 2.272 252 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 252 L C -0.170 176.745 176.870 0.075 0.000 1.045 252 L CA -0.286 54.597 54.840 0.072 0.000 0.842 252 L CB 0.405 42.492 42.059 0.046 0.000 1.224 252 L HN 0.555 nan 8.230 nan 0.000 0.430 253 S N 2.856 118.586 115.700 0.050 0.000 2.488 253 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 253 S C 0.513 175.137 174.600 0.040 0.000 1.259 253 S CA -0.224 58.003 58.200 0.045 0.000 1.061 253 S CB 0.230 63.451 63.200 0.035 0.000 0.910 253 S HN 0.708 nan 8.310 nan 0.000 0.491 254 T N 4.095 118.676 114.554 0.045 0.000 2.298 254 T HA -0.178 4.172 4.350 -0.000 0.000 0.188 254 T C 0.639 175.362 174.700 0.039 0.000 1.147 254 T CA 0.278 62.405 62.100 0.045 0.000 2.896 254 T CB -1.050 67.844 68.868 0.042 0.000 0.898 254 T HN 0.558 nan 8.240 nan 0.000 0.347 255 I N 3.459 124.051 120.570 0.037 0.000 3.017 255 I HA -0.134 4.036 4.170 -0.000 0.000 0.310 255 I C 0.912 177.051 176.117 0.035 0.000 1.220 255 I CA 0.377 61.696 61.300 0.032 0.000 1.450 255 I CB 0.318 38.340 38.000 0.036 0.000 1.317 255 I HN 0.581 nan 8.210 nan 0.000 0.570 256 N N 8.109 126.825 118.700 0.027 0.000 2.410 256 N HA -0.015 4.725 4.740 -0.000 0.000 0.281 256 N C 0.839 176.365 175.510 0.028 0.000 1.241 256 N CA -0.567 52.498 53.050 0.025 0.000 0.998 256 N CB 0.546 39.044 38.487 0.018 0.000 1.376 256 N HN 0.527 nan 8.380 nan 0.000 0.490 257 M N 2.239 121.859 119.600 0.034 0.000 2.706 257 M HA -0.313 4.167 4.480 -0.000 0.000 0.266 257 M C 1.908 178.223 176.300 0.026 0.000 1.060 257 M CA 1.851 57.172 55.300 0.035 0.000 1.070 257 M CB -0.893 31.729 32.600 0.037 0.000 1.241 257 M HN 0.291 nan 8.290 nan 0.000 0.488 258 K N -0.212 120.200 120.400 0.021 0.000 2.116 258 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 258 K C 0.421 177.029 176.600 0.013 0.000 1.052 258 K CA 0.710 57.007 56.287 0.016 0.000 0.952 258 K CB 0.127 32.635 32.500 0.014 0.000 0.729 258 K HN 0.343 nan 8.250 nan 0.000 0.446 259 E N 1.535 121.743 120.200 0.013 0.000 2.259 259 E HA 0.040 4.390 4.350 -0.000 0.000 0.281 259 E C -1.065 175.542 176.600 0.010 0.000 1.027 259 E CA 0.053 56.459 56.400 0.010 0.000 0.838 259 E CB 1.122 30.828 29.700 0.010 0.000 1.066 259 E HN -0.055 nan 8.360 nan 0.000 0.401 260 K N 2.869 123.273 120.400 0.007 0.000 2.715 260 K HA 0.130 4.450 4.320 -0.000 0.000 0.248 260 K C -0.506 176.097 176.600 0.005 0.000 1.276 260 K CA -0.047 56.243 56.287 0.006 0.000 1.209 260 K CB -0.082 32.419 32.500 0.002 0.000 1.509 260 K HN 0.285 nan 8.250 nan 0.000 0.261 261 S N 1.531 117.235 115.700 0.008 0.000 2.595 261 S HA 0.688 5.158 4.470 -0.000 0.000 0.281 261 S C -1.410 173.195 174.600 0.008 0.000 1.117 261 S CA -0.886 57.318 58.200 0.007 0.000 0.873 261 S CB 1.294 64.499 63.200 0.007 0.000 1.108 261 S HN 0.434 nan 8.310 nan 0.000 0.477 262 I N 1.892 122.466 120.570 0.006 0.000 2.644 262 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 262 I C -1.560 174.559 176.117 0.003 0.000 1.180 262 I CA -0.404 60.899 61.300 0.004 0.000 1.040 262 I CB 1.742 39.742 38.000 -0.001 0.000 1.255 262 I HN 0.559 nan 8.210 nan 0.000 0.422 263 E N 8.033 128.237 120.200 0.006 0.000 2.151 263 E HA 0.523 4.873 4.350 -0.000 0.000 0.275 263 E C -0.986 175.620 176.600 0.009 0.000 0.936 263 E CA -0.571 55.834 56.400 0.009 0.000 0.777 263 E CB 2.540 32.249 29.700 0.015 0.000 1.108 263 E HN 0.381 nan 8.360 nan 0.000 0.401 264 I N 2.417 122.990 120.570 0.006 0.000 2.533 264 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 264 I C -0.161 175.965 176.117 0.016 0.000 1.056 264 I CA -0.678 60.626 61.300 0.007 0.000 1.057 264 I CB 1.751 39.743 38.000 -0.013 0.000 1.240 264 I HN 0.409 nan 8.210 nan 0.000 0.423 265 Q N 3.004 122.825 119.800 0.034 0.000 2.544 265 Q HA 0.438 4.778 4.340 -0.000 0.000 0.291 265 Q C -0.535 175.511 176.000 0.077 0.000 1.068 265 Q CA -0.834 54.995 55.803 0.043 0.000 0.785 265 Q CB 2.013 30.776 28.738 0.041 0.000 1.481 265 Q HN 0.472 nan 8.270 nan 0.000 0.430 266 N N -0.512 118.246 118.700 0.098 0.000 2.329 266 N HA 0.105 4.844 4.740 -0.000 0.000 0.237 266 N C -0.063 175.561 175.510 0.190 0.000 1.258 266 N CA 0.422 53.590 53.050 0.197 0.000 0.866 266 N CB 0.425 39.012 38.487 0.167 0.000 1.102 266 N HN 0.598 nan 8.380 nan 0.000 0.440 267 G N 0.465 109.453 108.800 0.313 0.000 2.574 267 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.248 267 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.248 267 G C 0.555 175.577 174.900 0.203 0.000 1.422 267 G CA -0.301 44.960 45.100 0.269 0.000 1.051 267 G HN 0.783 nan 8.290 nan 0.000 0.560 268 N N -0.711 118.109 118.700 0.201 0.000 2.314 268 N HA 0.023 4.763 4.740 -0.000 0.000 0.200 268 N C 1.463 177.080 175.510 0.180 0.000 1.135 268 N CA 0.393 53.512 53.050 0.115 0.000 0.835 268 N CB -0.446 38.103 38.487 0.104 0.000 0.989 268 N HN 0.481 nan 8.380 nan 0.000 0.478 269 F N -0.846 119.224 119.950 0.200 0.000 2.236 269 F HA -0.044 4.483 4.527 -0.000 0.000 0.302 269 F C 1.408 177.467 175.800 0.432 0.000 1.073 269 F CA 0.451 58.614 58.000 0.271 0.000 1.336 269 F CB -0.446 38.663 39.000 0.182 0.000 1.040 269 F HN -0.017 nan 8.300 nan 0.000 0.507 270 L N 0.986 121.839 121.223 -0.617 0.000 2.191 270 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 270 L C 2.537 179.442 176.870 0.059 0.000 1.103 270 L CA 1.208 55.870 54.840 -0.295 0.000 0.769 270 L CB -1.297 40.479 42.059 -0.472 0.000 0.908 270 L HN 0.250 nan 8.230 nan 0.000 0.438 271 R N -1.633 118.899 120.500 0.053 0.000 2.193 271 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 271 R C 1.615 177.847 176.300 -0.114 0.000 1.110 271 R CA 1.020 57.080 56.100 -0.068 0.000 0.988 271 R CB -0.203 29.969 30.300 -0.213 0.000 0.871 271 R HN 0.273 nan 8.270 nan 0.000 0.458 272 F N -1.261 118.706 119.950 0.029 0.000 2.765 272 F HA 0.158 4.685 4.527 -0.000 0.000 0.302 272 F C 0.767 176.462 175.800 -0.175 0.000 1.111 272 F CA 0.024 57.977 58.000 -0.077 0.000 1.359 272 F CB -0.009 38.893 39.000 -0.163 0.000 1.097 272 F HN -0.172 nan 8.300 nan 0.000 0.577 273 F N -0.212 119.800 119.950 0.103 0.000 2.433 273 F HA 0.359 4.886 4.527 0.000 0.000 0.288 273 F C 1.049 176.856 175.800 0.012 0.000 0.996 273 F CA -0.872 57.165 58.000 0.062 0.000 1.104 273 F CB -0.007 39.034 39.000 0.068 0.000 1.946 273 F HN -0.551 nan 8.300 nan 0.000 0.583 274 K N 1.541 122.086 120.400 0.241 0.000 2.199 274 K HA 0.087 4.407 4.320 -0.000 0.000 0.226 274 K C -0.586 176.050 176.600 0.060 0.000 1.237 274 K CA 0.541 56.891 56.287 0.106 0.000 1.170 274 K CB -1.022 31.536 32.500 0.097 0.000 1.418 274 K HN 0.361 nan 8.250 nan 0.000 0.255 275 D N -0.636 119.782 120.400 0.030 0.000 2.525 275 D HA 0.045 4.685 4.640 -0.000 0.000 0.231 275 D C -0.161 176.117 176.300 -0.038 0.000 1.216 275 D CA -0.105 53.889 54.000 -0.010 0.000 0.813 275 D CB 0.597 41.382 40.800 -0.025 0.000 1.108 275 D HN 0.222 nan 8.370 nan 0.000 0.524 276 N N 0.000 118.680 118.700 -0.033 0.000 1.763 276 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 276 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 276 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 276 N HN 0.000 nan 8.380 nan 0.000 0.667