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 1yts_1_A DATA FIRST_RESID 191 DATA SEQUENCE PEARAELSSR LTTLRNTLAP ATNDPRYLQA CGGEKLNRFR DIQCRRQTAV DATA SEQUENCE RADLNANYIQ VGNTRTIACQ YPLQSQLESH FRMLAENRTP VLAVLASSSE DATA SEQUENCE IANQRFGMPD YFRQSGTYGS ITVESKMTQQ VGLGDGIMAD MYTLTIREAG DATA SEQUENCE QKTISVPVVH VGNWPDQTAV SSEVTKALAS LVDQTAETKR NMYESKGSSA DATA SEQUENCE VADDSKLRPV IHSRAGVGRT AQLIGAMCMN DSRNSQLSVE DMVSQMRVQR DATA SEQUENCE NGIMVQKDEQ LDVLIKLAEG QGRPLLNS 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 191 P HA 0.000 nan 4.420 nan 0.000 0.216 191 P C 0.000 177.302 177.300 0.003 0.000 1.155 191 P CA 0.000 63.102 63.100 0.003 0.000 0.800 191 P CB 0.000 31.702 31.700 0.003 0.000 0.726 192 E N 1.859 122.061 120.200 0.003 0.000 2.072 192 E HA 0.113 4.462 4.350 -0.000 0.000 0.190 192 E C 2.118 178.720 176.600 0.003 0.000 0.982 192 E CA 1.512 57.913 56.400 0.003 0.000 0.803 192 E CB -0.423 29.278 29.700 0.002 0.000 0.755 192 E HN 0.446 nan 8.360 nan 0.000 0.453 193 A N 1.387 124.209 122.820 0.003 0.000 1.898 193 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 193 A C 2.083 179.669 177.584 0.004 0.000 1.181 193 A CA 1.252 53.292 52.037 0.004 0.000 0.620 193 A CB -0.321 18.682 19.000 0.004 0.000 0.819 193 A HN 0.043 nan 8.150 nan 0.000 0.442 194 R N -0.464 120.039 120.500 0.004 0.000 2.092 194 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 194 R C 2.453 178.756 176.300 0.005 0.000 1.119 194 R CA 1.101 57.204 56.100 0.005 0.000 0.970 194 R CB -0.444 29.859 30.300 0.005 0.000 0.864 194 R HN 0.508 nan 8.270 nan 0.000 0.440 195 A N 1.151 123.974 122.820 0.004 0.000 1.902 195 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 195 A C 2.042 179.629 177.584 0.004 0.000 1.181 195 A CA 1.636 53.676 52.037 0.004 0.000 0.623 195 A CB -0.297 18.705 19.000 0.003 0.000 0.818 195 A HN 0.212 nan 8.150 nan 0.000 0.443 196 E N -0.400 119.803 120.200 0.004 0.000 2.152 196 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 196 E C 1.751 178.354 176.600 0.005 0.000 0.983 196 E CA 0.888 57.290 56.400 0.004 0.000 0.818 196 E CB -0.387 29.316 29.700 0.004 0.000 0.758 196 E HN 0.392 nan 8.360 nan 0.000 0.467 197 L N 0.175 121.401 121.223 0.006 0.000 2.042 197 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 197 L C 2.143 179.017 176.870 0.007 0.000 1.076 197 L CA 2.048 56.892 54.840 0.007 0.000 0.749 197 L CB -0.865 41.198 42.059 0.007 0.000 0.893 197 L HN 0.040 nan 8.230 nan 0.000 0.432 198 S N -0.774 114.930 115.700 0.006 0.000 2.368 198 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 198 S C 2.108 176.711 174.600 0.005 0.000 1.030 198 S CA 1.347 59.550 58.200 0.005 0.000 0.999 198 S CB -0.549 62.654 63.200 0.005 0.000 0.844 198 S HN 0.793 nan 8.310 nan 0.000 0.459 199 S N 2.201 117.904 115.700 0.005 0.000 2.368 199 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 199 S C 1.855 176.458 174.600 0.005 0.000 1.030 199 S CA 0.891 59.093 58.200 0.004 0.000 0.999 199 S CB -0.337 62.865 63.200 0.004 0.000 0.844 199 S HN 0.427 nan 8.310 nan 0.000 0.459 200 R N 0.619 121.122 120.500 0.006 0.000 2.066 200 R HA 0.169 4.509 4.340 -0.000 0.000 0.232 200 R C 2.482 178.786 176.300 0.007 0.000 1.131 200 R CA 1.603 57.707 56.100 0.006 0.000 0.955 200 R CB -0.577 29.727 30.300 0.006 0.000 0.851 200 R HN 0.413 nan 8.270 nan 0.000 0.432 201 L N -0.185 121.043 121.223 0.008 0.000 2.156 201 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 201 L C 2.134 179.009 176.870 0.007 0.000 1.095 201 L CA 1.098 55.943 54.840 0.008 0.000 0.770 201 L CB -0.420 41.644 42.059 0.008 0.000 0.914 201 L HN 0.263 nan 8.230 nan 0.000 0.439 202 T N -1.191 113.366 114.554 0.005 0.000 2.732 202 T HA -0.144 4.205 4.350 -0.000 0.000 0.261 202 T C 1.885 176.588 174.700 0.005 0.000 1.040 202 T CA 1.790 63.893 62.100 0.004 0.000 1.145 202 T CB -0.225 68.644 68.868 0.002 0.000 0.866 202 T HN 0.296 nan 8.240 nan 0.000 0.427 203 T N 2.672 117.230 114.554 0.006 0.000 2.721 203 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 203 T C 1.837 176.544 174.700 0.011 0.000 1.038 203 T CA 1.117 63.222 62.100 0.008 0.000 1.145 203 T CB -0.505 68.367 68.868 0.008 0.000 0.858 203 T HN 0.096 nan 8.240 nan 0.000 0.459 204 L N 0.909 122.139 121.223 0.013 0.000 2.056 204 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 204 L C 2.530 179.414 176.870 0.022 0.000 1.078 204 L CA 1.631 56.482 54.840 0.018 0.000 0.749 204 L CB -0.532 41.537 42.059 0.017 0.000 0.901 204 L HN 0.067 nan 8.230 nan 0.000 0.433 205 R N -0.513 119.997 120.500 0.016 0.000 2.096 205 R HA -0.199 4.140 4.340 -0.000 0.000 0.240 205 R C 2.012 178.320 176.300 0.013 0.000 1.139 205 R CA 1.944 58.051 56.100 0.012 0.000 0.952 205 R CB -0.216 30.085 30.300 0.002 0.000 0.854 205 R HN 0.497 nan 8.270 nan 0.000 0.436 206 N N -0.342 118.364 118.700 0.010 0.000 2.106 206 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 206 N C 1.728 177.250 175.510 0.020 0.000 1.029 206 N CA 1.931 54.987 53.050 0.010 0.000 0.848 206 N CB -0.875 37.616 38.487 0.007 0.000 1.007 206 N HN 0.208 nan 8.380 nan 0.000 0.423 207 T N 1.850 116.419 114.554 0.025 0.000 2.699 207 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 207 T C 1.820 176.553 174.700 0.056 0.000 1.036 207 T CA 0.885 63.005 62.100 0.033 0.000 1.147 207 T CB -0.241 68.644 68.868 0.029 0.000 0.862 207 T HN 0.181 nan 8.240 nan 0.000 0.446 208 L N 0.638 121.901 121.223 0.067 0.000 2.591 208 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 208 L C 1.218 178.167 176.870 0.132 0.000 1.133 208 L CA -0.632 54.283 54.840 0.126 0.000 0.880 208 L CB -0.480 41.653 42.059 0.122 0.000 1.033 208 L HN 0.128 nan 8.230 nan 0.000 0.450 209 A N 2.031 124.882 122.820 0.051 0.000 2.524 209 A HA 0.253 4.572 4.320 -0.000 0.000 0.250 209 A C -2.016 175.550 177.584 -0.029 0.000 1.078 209 A CA -0.836 51.193 52.037 -0.013 0.000 0.761 209 A CB -0.567 18.425 19.000 -0.012 0.000 1.012 209 A HN -0.006 nan 8.150 nan 0.000 0.500 210 P HA 0.341 nan 4.420 nan 0.000 0.276 210 P C -0.002 177.265 177.300 -0.055 0.000 1.253 210 P CA 0.156 63.140 63.100 -0.193 0.000 0.766 210 P CB 0.949 32.339 31.700 -0.517 0.000 0.845 211 A N 4.062 126.899 122.820 0.028 0.000 2.280 211 A HA 0.387 4.707 4.320 -0.000 0.000 0.268 211 A C 0.351 177.948 177.584 0.022 0.000 1.111 211 A CA -0.253 51.799 52.037 0.024 0.000 0.814 211 A CB -0.546 18.479 19.000 0.041 0.000 1.093 211 A HN 0.539 nan 8.150 nan 0.000 0.498 212 T N 1.636 116.199 114.554 0.015 0.000 2.829 212 T HA 0.175 4.525 4.350 -0.000 0.000 0.293 212 T C 0.582 175.299 174.700 0.028 0.000 0.970 212 T CA 1.054 63.162 62.100 0.013 0.000 1.168 212 T CB -0.422 68.451 68.868 0.009 0.000 0.911 212 T HN 0.759 nan 8.240 nan 0.000 0.535 213 N N 1.287 120.006 118.700 0.032 0.000 2.735 213 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 213 N C -0.540 175.005 175.510 0.057 0.000 1.083 213 N CA 0.447 53.521 53.050 0.040 0.000 0.703 213 N CB -0.532 37.971 38.487 0.026 0.000 1.005 213 N HN 0.693 nan 8.380 nan 0.000 0.550 214 D N -0.139 120.317 120.400 0.094 0.000 2.450 214 D HA 0.010 4.649 4.640 -0.000 0.000 0.247 214 D C -1.086 175.278 176.300 0.106 0.000 1.162 214 D CA -1.351 52.728 54.000 0.132 0.000 0.879 214 D CB 0.920 41.885 40.800 0.275 0.000 1.163 214 D HN 0.202 nan 8.370 nan 0.000 0.472 215 P HA -0.028 nan 4.420 nan 0.000 0.233 215 P C 0.872 178.146 177.300 -0.044 0.000 1.167 215 P CA 0.492 63.597 63.100 0.009 0.000 0.770 215 P CB 0.405 32.106 31.700 0.001 0.000 0.837 216 R N -1.663 118.776 120.500 -0.102 0.000 2.193 216 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 216 R C 0.390 176.354 176.300 -0.560 0.000 1.055 216 R CA 0.708 56.608 56.100 -0.334 0.000 0.995 216 R CB -0.263 29.760 30.300 -0.463 0.000 0.893 216 R HN 0.266 nan 8.270 nan 0.000 0.459 217 Y N -0.066 120.235 120.300 0.002 0.000 2.446 217 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 217 Y C -0.099 175.800 175.900 -0.001 0.000 1.055 217 Y CA -1.607 56.494 58.100 0.000 0.000 1.101 217 Y CB 1.125 39.585 38.460 0.000 0.000 1.221 217 Y HN -0.155 nan 8.280 nan 0.000 0.460 218 L N 3.683 124.998 121.223 0.154 0.000 2.410 218 L HA 0.248 4.588 4.340 -0.000 0.000 0.273 218 L C -0.635 176.280 176.870 0.076 0.000 1.152 218 L CA -0.063 54.822 54.840 0.075 0.000 0.855 218 L CB 0.281 42.371 42.059 0.051 0.000 1.129 218 L HN 0.509 nan 8.230 nan 0.000 0.463 219 Q N 4.034 123.862 119.800 0.047 0.000 2.266 219 Q HA 0.556 4.896 4.340 -0.000 0.000 0.261 219 Q C -0.315 175.695 176.000 0.017 0.000 0.985 219 Q CA -0.609 55.215 55.803 0.035 0.000 0.873 219 Q CB 1.623 30.380 28.738 0.031 0.000 1.306 219 Q HN 0.851 nan 8.270 nan 0.000 0.447 220 A N 0.914 123.739 122.820 0.010 0.000 2.531 220 A HA 0.149 4.469 4.320 -0.000 0.000 0.236 220 A C -0.229 177.354 177.584 -0.001 0.000 1.062 220 A CA -0.032 52.004 52.037 -0.001 0.000 0.760 220 A CB 0.113 19.109 19.000 -0.007 0.000 0.995 220 A HN 0.728 nan 8.150 nan 0.000 0.501 221 C N 2.035 121.332 119.300 -0.005 0.000 2.340 221 C HA 0.647 5.107 4.460 -0.000 0.000 0.323 221 C C 1.110 176.097 174.990 -0.005 0.000 1.260 221 C CA 0.500 59.516 59.018 -0.003 0.000 1.464 221 C CB -0.168 27.571 27.740 -0.002 0.000 2.156 221 C HN 2.151 nan 8.230 nan 0.000 0.476 222 G N 4.044 112.842 108.800 -0.004 0.000 2.338 222 G HA2 0.136 4.096 3.960 -0.000 0.000 0.296 222 G HA3 0.136 4.096 3.960 -0.000 0.000 0.296 222 G C 1.179 176.075 174.900 -0.006 0.000 1.040 222 G CA 1.160 46.258 45.100 -0.004 0.000 1.004 222 G HN 2.499 nan 8.290 nan 0.000 0.509 223 G N -1.012 107.783 108.800 -0.008 0.000 2.267 223 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.257 223 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.257 223 G C 0.421 175.313 174.900 -0.014 0.000 0.998 223 G CA 1.201 46.294 45.100 -0.011 0.000 0.620 223 G HN 1.749 nan 8.290 nan 0.000 0.529 224 E N 1.246 121.438 120.200 -0.014 0.000 2.384 224 E HA 0.468 4.818 4.350 -0.000 0.000 0.266 224 E C 0.622 177.208 176.600 -0.024 0.000 1.012 224 E CA -0.259 56.131 56.400 -0.018 0.000 0.901 224 E CB 0.413 30.105 29.700 -0.015 0.000 0.967 224 E HN 0.387 nan 8.360 nan 0.000 0.435 225 K N 4.105 124.486 120.400 -0.032 0.000 2.298 225 K HA 0.079 4.399 4.320 -0.000 0.000 0.280 225 K C 0.339 176.912 176.600 -0.044 0.000 1.032 225 K CA -0.350 55.912 56.287 -0.041 0.000 0.958 225 K CB 0.578 33.047 32.500 -0.052 0.000 0.978 225 K HN 0.600 nan 8.250 nan 0.000 0.472 226 L N 3.791 124.990 121.223 -0.040 0.000 2.269 226 L HA 0.175 4.514 4.340 -0.000 0.000 0.200 226 L C -0.136 176.706 176.870 -0.047 0.000 1.069 226 L CA 1.024 55.841 54.840 -0.039 0.000 0.804 226 L CB 0.054 42.100 42.059 -0.021 0.000 0.987 226 L HN 0.593 nan 8.230 nan 0.000 0.468 227 N N 0.169 118.842 118.700 -0.044 0.000 2.438 227 N HA 0.177 4.917 4.740 -0.000 0.000 0.282 227 N C 0.441 175.902 175.510 -0.082 0.000 1.037 227 N CA -0.146 52.882 53.050 -0.036 0.000 0.942 227 N CB 1.617 40.096 38.487 -0.014 0.000 1.136 227 N HN 0.168 nan 8.380 nan 0.000 0.481 228 R N 1.710 122.148 120.500 -0.103 0.000 2.161 228 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 228 R C -0.488 175.477 176.300 -0.558 0.000 1.055 228 R CA 0.967 56.877 56.100 -0.315 0.000 0.996 228 R CB 0.220 30.351 30.300 -0.282 0.000 0.901 228 R HN 0.355 nan 8.270 nan 0.000 0.456 229 F N 0.212 120.121 119.950 -0.068 0.000 2.477 229 F HA 0.457 4.984 4.527 -0.000 0.000 0.335 229 F C 0.917 176.675 175.800 -0.070 0.000 1.130 229 F CA -1.047 56.910 58.000 -0.071 0.000 0.948 229 F CB 1.807 40.760 39.000 -0.079 0.000 1.154 229 F HN -0.227 nan 8.300 nan 0.000 0.439 230 R N 0.414 120.951 120.500 0.062 0.000 2.139 230 R HA -0.166 4.174 4.340 -0.000 0.000 0.243 230 R C 0.441 176.741 176.300 0.000 0.000 1.145 230 R CA 1.577 57.685 56.100 0.013 0.000 0.976 230 R CB -0.063 30.235 30.300 -0.003 0.000 0.866 230 R HN 0.580 nan 8.270 nan 0.000 0.449 231 D N -0.404 120.006 120.400 0.016 0.000 2.339 231 D HA 0.066 4.705 4.640 -0.000 0.000 0.217 231 D C -0.050 176.204 176.300 -0.075 0.000 1.050 231 D CA 0.465 54.437 54.000 -0.046 0.000 0.856 231 D CB 0.382 41.160 40.800 -0.037 0.000 0.922 231 D HN 0.060 nan 8.370 nan 0.000 0.518 232 I N 2.020 122.578 120.570 -0.020 0.000 2.317 232 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 232 I C 0.356 176.454 176.117 -0.032 0.000 1.119 232 I CA -0.197 61.079 61.300 -0.041 0.000 1.228 232 I CB -0.029 37.967 38.000 -0.007 0.000 1.476 232 I HN -0.224 nan 8.210 nan 0.000 0.514 233 Q N 2.353 122.071 119.800 -0.136 0.000 2.312 233 Q HA 0.241 4.580 4.340 -0.000 0.000 0.236 233 Q C -0.237 175.808 176.000 0.074 0.000 0.965 233 Q CA -0.218 55.513 55.803 -0.121 0.000 0.894 233 Q CB 2.530 30.989 28.738 -0.466 0.000 1.225 233 Q HN 0.679 nan 8.270 nan 0.000 0.478 234 C N 3.036 122.455 119.300 0.198 0.000 2.223 234 C HA 0.390 4.850 4.460 -0.000 0.000 0.324 234 C C 0.066 175.215 174.990 0.265 0.000 1.196 234 C CA -0.642 58.499 59.018 0.205 0.000 1.628 234 C CB -0.598 27.196 27.740 0.090 0.000 2.229 234 C HN 0.791 nan 8.230 nan 0.000 0.486 235 R N 4.080 124.676 120.500 0.161 0.000 2.504 235 R HA -0.082 4.258 4.340 -0.000 0.000 0.302 235 R C 1.868 178.116 176.300 -0.087 0.000 0.893 235 R CA 0.715 56.733 56.100 -0.137 0.000 1.138 235 R CB 0.123 30.365 30.300 -0.097 0.000 0.880 235 R HN 0.875 nan 8.270 nan 0.000 0.415 236 R N 4.253 124.682 120.500 -0.118 0.000 2.148 236 R HA -0.172 4.167 4.340 -0.000 0.000 0.223 236 R C 1.180 177.463 176.300 -0.028 0.000 1.088 236 R CA 1.953 58.026 56.100 -0.045 0.000 0.985 236 R CB -0.071 30.203 30.300 -0.044 0.000 0.880 236 R HN 0.912 nan 8.270 nan 0.000 0.451 237 Q N 0.349 120.120 119.800 -0.049 0.000 2.167 237 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 237 Q C 0.830 176.842 176.000 0.020 0.000 0.970 237 Q CA 1.875 57.665 55.803 -0.022 0.000 0.855 237 Q CB -0.194 28.519 28.738 -0.041 0.000 0.911 237 Q HN 0.343 nan 8.270 nan 0.000 0.438 238 T N -2.454 112.120 114.554 0.033 0.000 3.129 238 T HA 0.624 4.973 4.350 -0.000 0.000 0.267 238 T C 0.504 175.279 174.700 0.124 0.000 1.018 238 T CA -0.091 62.076 62.100 0.111 0.000 0.903 238 T CB 0.517 69.442 68.868 0.094 0.000 1.067 238 T HN 0.425 nan 8.240 nan 0.000 0.549 239 A N 1.077 123.927 122.820 0.050 0.000 2.540 239 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 239 A C 1.486 179.047 177.584 -0.038 0.000 1.061 239 A CA -0.320 51.711 52.037 -0.010 0.000 0.758 239 A CB 0.145 19.142 19.000 -0.005 0.000 0.991 239 A HN 0.250 nan 8.150 nan 0.000 0.502 240 V N 3.460 123.234 119.914 -0.233 0.000 2.273 240 V HA -0.011 4.108 4.120 -0.000 0.000 0.242 240 V C 1.264 177.280 176.094 -0.131 0.000 1.035 240 V CA 2.055 64.114 62.300 -0.401 0.000 1.013 240 V CB -0.715 30.749 31.823 -0.599 0.000 0.652 240 V HN 0.985 nan 8.190 nan 0.000 0.452 241 R N -0.913 119.526 120.500 -0.102 0.000 2.867 241 R HA 0.718 5.057 4.340 -0.000 0.000 0.268 241 R C 0.560 176.840 176.300 -0.034 0.000 1.014 241 R CA -0.095 55.977 56.100 -0.048 0.000 0.946 241 R CB 1.584 31.855 30.300 -0.049 0.000 1.208 241 R HN -0.016 nan 8.270 nan 0.000 0.477 242 A N 0.438 123.247 122.820 -0.019 0.000 2.172 242 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 242 A C 0.749 178.324 177.584 -0.015 0.000 1.154 242 A CA 1.489 53.519 52.037 -0.012 0.000 0.701 242 A CB -0.471 18.526 19.000 -0.005 0.000 0.789 242 A HN 0.832 nan 8.150 nan 0.000 0.465 243 D N -1.160 119.225 120.400 -0.025 0.000 2.650 243 D HA 0.297 4.937 4.640 -0.000 0.000 0.265 243 D C -0.318 175.955 176.300 -0.044 0.000 1.339 243 D CA -0.073 53.910 54.000 -0.029 0.000 0.816 243 D CB -0.120 40.665 40.800 -0.024 0.000 1.091 243 D HN 0.322 nan 8.370 nan 0.000 0.483 244 L N 0.377 121.571 121.223 -0.050 0.000 2.434 244 L HA 0.343 4.682 4.340 -0.000 0.000 0.260 244 L C -0.519 176.318 176.870 -0.055 0.000 0.983 244 L CA -1.014 53.787 54.840 -0.065 0.000 0.820 244 L CB 2.406 44.420 42.059 -0.075 0.000 1.361 244 L HN -0.092 nan 8.230 nan 0.000 0.410 245 N N 2.290 120.957 118.700 -0.055 0.000 2.589 245 N HA 0.622 5.362 4.740 -0.000 0.000 0.232 245 N C -1.402 174.080 175.510 -0.047 0.000 1.015 245 N CA -0.018 53.013 53.050 -0.032 0.000 0.931 245 N CB 1.295 39.771 38.487 -0.018 0.000 1.150 245 N HN 0.741 nan 8.380 nan 0.000 0.512 246 A N 3.312 126.098 122.820 -0.057 0.000 2.513 246 A HA 0.553 4.873 4.320 -0.000 0.000 0.296 246 A C -1.412 176.102 177.584 -0.116 0.000 1.052 246 A CA -0.876 51.107 52.037 -0.091 0.000 0.714 246 A CB 0.858 19.782 19.000 -0.126 0.000 1.279 246 A HN 0.670 nan 8.150 nan 0.000 0.397 247 N N 0.437 119.071 118.700 -0.109 0.000 2.295 247 N HA 0.523 5.263 4.740 -0.000 0.000 0.293 247 N C -1.567 173.893 175.510 -0.084 0.000 1.040 247 N CA -0.409 52.587 53.050 -0.090 0.000 0.840 247 N CB 1.172 39.659 38.487 -0.001 0.000 1.468 247 N HN 0.558 nan 8.380 nan 0.000 0.478 248 Y N 1.770 122.068 120.300 -0.003 0.000 2.650 248 Y HA 0.145 4.695 4.550 -0.000 0.000 0.331 248 Y C 0.456 176.355 175.900 -0.001 0.000 1.165 248 Y CA 0.371 58.468 58.100 -0.005 0.000 1.473 248 Y CB 0.003 38.457 38.460 -0.010 0.000 1.224 248 Y HN 0.290 nan 8.280 nan 0.000 0.533 249 I N 3.099 123.764 120.570 0.159 0.000 2.693 249 I HA 0.422 4.592 4.170 -0.000 0.000 0.303 249 I C -0.595 175.567 176.117 0.074 0.000 1.025 249 I CA -1.076 60.280 61.300 0.093 0.000 1.086 249 I CB 2.281 40.318 38.000 0.062 0.000 1.268 249 I HN 0.443 nan 8.210 nan 0.000 0.440 250 Q N 4.064 123.893 119.800 0.047 0.000 2.309 250 Q HA 0.485 4.825 4.340 -0.000 0.000 0.254 250 Q C -2.196 173.818 176.000 0.023 0.000 0.938 250 Q CA -0.419 55.402 55.803 0.030 0.000 0.789 250 Q CB 2.313 31.059 28.738 0.014 0.000 1.313 250 Q HN 0.489 nan 8.270 nan 0.000 0.438 251 V N 3.947 123.874 119.914 0.022 0.000 2.444 251 V HA 0.725 4.845 4.120 -0.000 0.000 0.294 251 V C 0.956 177.059 176.094 0.015 0.000 1.022 251 V CA 0.406 62.718 62.300 0.019 0.000 0.850 251 V CB 0.758 32.594 31.823 0.022 0.000 0.992 251 V HN 1.084 nan 8.190 nan 0.000 0.426 252 G N 5.104 113.911 108.800 0.011 0.000 2.601 252 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.306 252 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.306 252 G C 0.643 175.547 174.900 0.006 0.000 1.172 252 G CA 0.802 45.906 45.100 0.008 0.000 0.966 252 G HN 0.634 nan 8.290 nan 0.000 0.542 253 N N 1.043 119.747 118.700 0.007 0.000 2.184 253 N HA 0.140 4.880 4.740 -0.000 0.000 0.206 253 N C 0.078 175.593 175.510 0.009 0.000 1.151 253 N CA 0.753 53.806 53.050 0.005 0.000 0.878 253 N CB 0.749 39.239 38.487 0.004 0.000 1.014 253 N HN 0.487 nan 8.380 nan 0.000 0.512 254 T N 1.902 116.464 114.554 0.014 0.000 2.749 254 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 254 T C 0.392 175.106 174.700 0.024 0.000 0.936 254 T CA -0.218 61.894 62.100 0.019 0.000 1.060 254 T CB 1.156 70.037 68.868 0.022 0.000 0.904 254 T HN -0.044 nan 8.240 nan 0.000 0.500 255 R N 2.334 122.850 120.500 0.026 0.000 2.346 255 R HA 0.656 4.996 4.340 -0.000 0.000 0.311 255 R C 0.433 176.763 176.300 0.051 0.000 0.983 255 R CA -0.589 55.533 56.100 0.036 0.000 0.880 255 R CB 1.298 31.611 30.300 0.023 0.000 1.100 255 R HN 0.815 nan 8.270 nan 0.000 0.453 256 T N -0.876 113.719 114.554 0.069 0.000 2.754 256 T HA 0.597 4.946 4.350 -0.000 0.000 0.296 256 T C -0.398 174.354 174.700 0.086 0.000 1.205 256 T CA -0.809 61.331 62.100 0.066 0.000 1.009 256 T CB 1.151 70.047 68.868 0.047 0.000 1.368 256 T HN 0.309 nan 8.240 nan 0.000 0.509 257 I N 0.858 121.458 120.570 0.049 0.000 2.465 257 I HA 0.656 4.825 4.170 -0.000 0.000 0.291 257 I C -0.216 175.903 176.117 0.004 0.000 1.014 257 I CA -1.193 60.107 61.300 0.001 0.000 1.093 257 I CB 1.859 39.819 38.000 -0.067 0.000 1.267 257 I HN 1.011 nan 8.210 nan 0.000 0.431 258 A N 5.704 128.523 122.820 -0.001 0.000 2.342 258 A HA 0.861 5.181 4.320 -0.000 0.000 0.323 258 A C -0.598 176.987 177.584 0.001 0.000 1.125 258 A CA -0.444 51.602 52.037 0.016 0.000 0.785 258 A CB 1.160 20.172 19.000 0.019 0.000 1.221 258 A HN 0.938 nan 8.150 nan 0.000 0.463 259 C N 1.137 120.451 119.300 0.024 0.000 3.318 259 C HA 0.806 5.266 4.460 -0.000 0.000 0.322 259 C C -0.383 174.590 174.990 -0.028 0.000 1.398 259 C CA -0.799 58.211 59.018 -0.013 0.000 1.339 259 C CB 0.893 28.614 27.740 -0.032 0.000 1.668 259 C HN 1.162 nan 8.230 nan 0.000 0.462 260 Q N 0.540 120.299 119.800 -0.068 0.000 2.407 260 Q HA 0.355 4.695 4.340 -0.000 0.000 0.214 260 Q C -1.009 174.836 176.000 -0.258 0.000 1.043 260 Q CA -0.253 55.517 55.803 -0.055 0.000 0.983 260 Q CB 0.437 29.176 28.738 0.001 0.000 1.211 260 Q HN 0.780 nan 8.270 nan 0.000 0.564 261 Y N 2.614 122.743 120.300 -0.285 0.000 2.496 261 Y HA 0.144 4.694 4.550 -0.000 0.000 0.334 261 Y C -1.997 173.654 175.900 -0.414 0.000 1.080 261 Y CA -2.123 55.709 58.100 -0.446 0.000 1.355 261 Y CB 0.506 38.890 38.460 -0.126 0.000 1.193 261 Y HN 0.509 nan 8.280 nan 0.000 0.523 262 P HA -0.102 nan 4.420 nan 0.000 0.263 262 P C -0.522 176.699 177.300 -0.131 0.000 1.175 262 P CA 0.583 63.421 63.100 -0.437 0.000 0.761 262 P CB 0.802 31.924 31.700 -0.963 0.000 0.794 263 L N 2.618 123.759 121.223 -0.137 0.000 2.466 263 L HA 0.099 4.439 4.340 -0.000 0.000 0.257 263 L C 2.421 179.236 176.870 -0.092 0.000 1.189 263 L CA -0.553 54.233 54.840 -0.090 0.000 0.813 263 L CB -0.205 41.799 42.059 -0.091 0.000 1.118 263 L HN 0.396 nan 8.230 nan 0.000 0.471 264 Q N 0.778 120.551 119.800 -0.045 0.000 2.077 264 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 264 Q C 2.230 178.224 176.000 -0.010 0.000 0.989 264 Q CA 2.186 57.982 55.803 -0.011 0.000 0.853 264 Q CB -0.263 28.483 28.738 0.014 0.000 0.907 264 Q HN 0.950 nan 8.270 nan 0.000 0.418 265 S N 0.772 116.459 115.700 -0.022 0.000 2.392 265 S HA -0.248 4.222 4.470 -0.000 0.000 0.232 265 S C 1.639 176.221 174.600 -0.030 0.000 1.041 265 S CA 1.521 59.711 58.200 -0.017 0.000 1.026 265 S CB -0.368 62.816 63.200 -0.027 0.000 0.845 265 S HN 0.437 nan 8.310 nan 0.000 0.465 266 Q N 0.320 120.073 119.800 -0.078 0.000 2.360 266 Q HA 0.374 4.714 4.340 -0.000 0.000 0.202 266 Q C 1.704 177.600 176.000 -0.174 0.000 0.915 266 Q CA 0.004 55.737 55.803 -0.115 0.000 0.943 266 Q CB -0.187 28.459 28.738 -0.154 0.000 1.064 266 Q HN 0.538 nan 8.270 nan 0.000 0.511 267 L N 0.324 121.436 121.223 -0.186 0.000 2.291 267 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 267 L C 2.251 179.023 176.870 -0.163 0.000 1.120 267 L CA 0.914 55.533 54.840 -0.368 0.000 0.799 267 L CB -0.109 41.707 42.059 -0.405 0.000 0.925 267 L HN 0.312 nan 8.230 nan 0.000 0.446 268 E N 0.042 120.279 120.200 0.061 0.000 2.047 268 E HA -0.179 4.170 4.350 -0.000 0.000 0.191 268 E C 2.230 178.872 176.600 0.071 0.000 0.987 268 E CA 1.454 57.952 56.400 0.164 0.000 0.799 268 E CB 0.174 29.963 29.700 0.149 0.000 0.752 268 E HN 0.345 nan 8.360 nan 0.000 0.449 269 S N -0.407 115.292 115.700 -0.001 0.000 2.382 269 S HA -0.192 4.277 4.470 -0.000 0.000 0.228 269 S C 1.699 176.254 174.600 -0.075 0.000 1.027 269 S CA 1.345 59.529 58.200 -0.026 0.000 0.991 269 S CB -0.417 62.760 63.200 -0.040 0.000 0.823 269 S HN 0.404 nan 8.310 nan 0.000 0.469 270 H N 0.652 119.550 119.070 -0.287 0.000 2.353 270 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 270 H C 1.560 176.649 175.328 -0.398 0.000 1.090 270 H CA 1.605 57.392 56.048 -0.435 0.000 1.327 270 H CB -0.310 29.010 29.762 -0.738 0.000 1.383 270 H HN 0.338 nan 8.280 nan 0.000 0.508 271 F N 0.366 120.244 119.950 -0.120 0.000 2.234 271 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 271 F C 2.533 178.285 175.800 -0.080 0.000 1.087 271 F CA 0.942 58.883 58.000 -0.098 0.000 1.340 271 F CB -0.295 38.687 39.000 -0.031 0.000 1.031 271 F HN 0.112 nan 8.300 nan 0.000 0.500 272 R N -0.284 120.268 120.500 0.088 0.000 2.066 272 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 272 R C 2.313 178.608 176.300 -0.008 0.000 1.131 272 R CA 1.586 57.715 56.100 0.048 0.000 0.955 272 R CB -0.656 29.663 30.300 0.032 0.000 0.851 272 R HN 0.332 nan 8.270 nan 0.000 0.432 273 M N 0.990 120.545 119.600 -0.074 0.000 2.108 273 M HA -0.177 4.303 4.480 -0.000 0.000 0.261 273 M C 1.991 178.225 176.300 -0.110 0.000 1.066 273 M CA 1.669 56.903 55.300 -0.111 0.000 1.107 273 M CB -0.079 32.411 32.600 -0.183 0.000 1.356 273 M HN 0.141 nan 8.290 nan 0.000 0.406 274 L N 0.181 121.321 121.223 -0.138 0.000 2.042 274 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 274 L C 2.734 179.612 176.870 0.012 0.000 1.076 274 L CA 1.405 56.202 54.840 -0.072 0.000 0.749 274 L CB -0.884 41.160 42.059 -0.025 0.000 0.893 274 L HN 0.453 nan 8.230 nan 0.000 0.432 275 A N -0.323 122.520 122.820 0.038 0.000 1.903 275 A HA -0.128 4.192 4.320 -0.000 0.000 0.213 275 A C 2.079 179.673 177.584 0.016 0.000 1.185 275 A CA 0.876 52.944 52.037 0.051 0.000 0.628 275 A CB -0.295 18.747 19.000 0.070 0.000 0.830 275 A HN 0.397 nan 8.150 nan 0.000 0.446 276 E N -0.145 120.056 120.200 0.002 0.000 2.268 276 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 276 E C 1.502 178.084 176.600 -0.030 0.000 0.995 276 E CA 1.135 57.527 56.400 -0.013 0.000 0.836 276 E CB -0.206 29.491 29.700 -0.005 0.000 0.763 276 E HN 0.688 nan 8.360 nan 0.000 0.491 277 N N 0.875 119.559 118.700 -0.027 0.000 2.463 277 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 277 N C -0.217 175.252 175.510 -0.068 0.000 1.078 277 N CA 0.168 53.204 53.050 -0.024 0.000 0.902 277 N CB 0.187 38.669 38.487 -0.007 0.000 0.970 277 N HN -0.183 nan 8.380 nan 0.000 0.451 278 R N -0.196 120.252 120.500 -0.086 0.000 3.336 278 R HA -0.129 4.211 4.340 -0.000 0.000 0.260 278 R C -0.981 175.331 176.300 0.019 0.000 1.032 278 R CA 0.881 56.894 56.100 -0.146 0.000 0.693 278 R CB -3.020 26.914 30.300 -0.610 0.000 1.134 278 R HN 0.189 nan 8.270 nan 0.000 0.433 279 T N 1.561 116.151 114.554 0.059 0.000 2.778 279 T HA 0.019 4.369 4.350 -0.000 0.000 0.282 279 T C -0.833 173.940 174.700 0.122 0.000 0.983 279 T CA -0.355 61.787 62.100 0.070 0.000 1.193 279 T CB 0.740 69.634 68.868 0.044 0.000 0.938 279 T HN 0.215 nan 8.240 nan 0.000 0.523 280 P HA 0.151 nan 4.420 nan 0.000 0.227 280 P C 0.243 177.592 177.300 0.081 0.000 1.161 280 P CA 0.490 63.669 63.100 0.131 0.000 0.788 280 P CB 0.555 32.327 31.700 0.120 0.000 0.822 281 V N 0.164 120.113 119.914 0.058 0.000 2.882 281 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 281 V C -1.876 174.226 176.094 0.014 0.000 1.273 281 V CA -1.084 61.238 62.300 0.036 0.000 0.949 281 V CB 2.250 34.090 31.823 0.029 0.000 1.071 281 V HN -0.161 nan 8.190 nan 0.000 0.432 282 L N 6.937 128.155 121.223 -0.008 0.000 2.265 282 L HA 0.922 5.262 4.340 -0.000 0.000 0.289 282 L C 0.201 177.001 176.870 -0.116 0.000 1.033 282 L CA 0.257 55.062 54.840 -0.058 0.000 0.814 282 L CB 1.091 43.113 42.059 -0.061 0.000 1.203 282 L HN 0.886 nan 8.230 nan 0.000 0.423 283 A N 5.635 128.381 122.820 -0.124 0.000 2.256 283 A HA 0.683 5.002 4.320 -0.000 0.000 0.317 283 A C -0.933 176.504 177.584 -0.245 0.000 1.318 283 A CA -0.526 51.440 52.037 -0.118 0.000 0.894 283 A CB 0.754 19.732 19.000 -0.037 0.000 1.165 283 A HN 0.498 nan 8.150 nan 0.000 0.525 284 V N 4.897 124.629 119.914 -0.303 0.000 2.347 284 V HA 0.202 4.321 4.120 -0.000 0.000 0.280 284 V C 0.704 176.757 176.094 -0.068 0.000 1.021 284 V CA -0.057 61.982 62.300 -0.435 0.000 0.847 284 V CB 1.040 32.398 31.823 -0.775 0.000 0.990 284 V HN 0.897 nan 8.190 nan 0.000 0.444 285 L N 3.547 124.734 121.223 -0.060 0.000 2.640 285 L HA 0.416 4.755 4.340 -0.000 0.000 0.230 285 L C 1.344 178.251 176.870 0.062 0.000 1.123 285 L CA 0.090 54.942 54.840 0.019 0.000 0.900 285 L CB 0.131 42.109 42.059 -0.136 0.000 1.146 285 L HN 0.689 nan 8.230 nan 0.000 0.484 286 A N 0.954 123.882 122.820 0.179 0.000 2.450 286 A HA 0.384 4.704 4.320 -0.000 0.000 0.255 286 A C 0.822 178.611 177.584 0.341 0.000 1.096 286 A CA -0.197 51.984 52.037 0.240 0.000 0.778 286 A CB 0.237 19.459 19.000 0.370 0.000 1.031 286 A HN 0.348 nan 8.150 nan 0.000 0.494 287 S N 2.426 118.281 115.700 0.257 0.000 2.589 287 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 287 S C 1.171 175.952 174.600 0.301 0.000 1.342 287 S CA 0.106 58.472 58.200 0.276 0.000 1.005 287 S CB 0.843 64.159 63.200 0.193 0.000 0.909 287 S HN 0.683 nan 8.310 nan 0.000 0.555 288 S N 1.618 117.481 115.700 0.273 0.000 2.382 288 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 288 S C 2.257 176.939 174.600 0.137 0.000 1.027 288 S CA 1.398 59.730 58.200 0.221 0.000 0.991 288 S CB -0.834 62.476 63.200 0.184 0.000 0.823 288 S HN 0.849 nan 8.310 nan 0.000 0.469 289 S N 2.199 117.973 115.700 0.124 0.000 2.359 289 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 289 S C 1.733 176.398 174.600 0.107 0.000 1.035 289 S CA 1.197 59.451 58.200 0.090 0.000 1.018 289 S CB -0.546 62.714 63.200 0.099 0.000 0.876 289 S HN 0.553 nan 8.310 nan 0.000 0.448 290 E N 1.010 121.329 120.200 0.199 0.000 2.051 290 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 290 E C 2.069 178.796 176.600 0.213 0.000 0.991 290 E CA 1.314 57.911 56.400 0.328 0.000 0.799 290 E CB -0.374 29.489 29.700 0.271 0.000 0.748 290 E HN 0.506 nan 8.360 nan 0.000 0.449 291 I N 0.868 121.509 120.570 0.119 0.000 2.394 291 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 291 I C 2.392 178.505 176.117 -0.008 0.000 1.136 291 I CA 0.887 62.202 61.300 0.025 0.000 1.425 291 I CB -0.151 37.877 38.000 0.048 0.000 1.079 291 I HN 0.083 nan 8.210 nan 0.000 0.425 292 A N 0.071 122.891 122.820 0.000 0.000 1.968 292 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 292 A C 1.388 178.917 177.584 -0.091 0.000 1.169 292 A CA 0.767 52.783 52.037 -0.034 0.000 0.638 292 A CB -0.465 18.525 19.000 -0.017 0.000 0.812 292 A HN 0.396 nan 8.150 nan 0.000 0.446 293 N N 0.981 119.586 118.700 -0.158 0.000 2.405 293 N HA 0.047 4.787 4.740 -0.000 0.000 0.260 293 N C 0.538 175.874 175.510 -0.289 0.000 1.152 293 N CA -0.096 52.754 53.050 -0.334 0.000 0.948 293 N CB 0.720 38.766 38.487 -0.734 0.000 1.111 293 N HN 0.278 nan 8.380 nan 0.000 0.485 294 Q N 3.355 123.036 119.800 -0.199 0.000 2.369 294 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 294 Q C 1.116 177.049 176.000 -0.111 0.000 0.963 294 Q CA 0.868 56.598 55.803 -0.121 0.000 0.894 294 Q CB 0.025 28.712 28.738 -0.085 0.000 0.965 294 Q HN 0.613 nan 8.270 nan 0.000 0.475 295 R N -0.337 120.056 120.500 -0.178 0.000 2.237 295 R HA -0.026 4.314 4.340 -0.000 0.000 0.219 295 R C 1.441 177.801 176.300 0.101 0.000 1.080 295 R CA 0.563 56.621 56.100 -0.069 0.000 0.995 295 R CB -0.080 30.177 30.300 -0.073 0.000 0.875 295 R HN 0.127 nan 8.270 nan 0.000 0.462 296 F N 0.192 120.098 119.950 -0.073 0.000 2.661 296 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 296 F C 1.666 177.379 175.800 -0.145 0.000 1.137 296 F CA 0.496 58.435 58.000 -0.100 0.000 1.454 296 F CB -0.737 38.207 39.000 -0.094 0.000 1.103 296 F HN 0.176 nan 8.300 nan 0.000 0.577 297 G N 1.387 110.213 108.800 0.043 0.000 2.323 297 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.292 297 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.292 297 G C 0.160 175.002 174.900 -0.096 0.000 1.040 297 G CA 0.090 45.169 45.100 -0.034 0.000 0.942 297 G HN 0.304 nan 8.290 nan 0.000 0.506 298 M N 1.073 120.581 119.600 -0.154 0.000 2.060 298 M HA 0.297 4.777 4.480 -0.000 0.000 0.342 298 M C -2.140 174.073 176.300 -0.144 0.000 1.031 298 M CA -1.892 53.154 55.300 -0.425 0.000 0.981 298 M CB 1.590 33.763 32.600 -0.713 0.000 1.376 298 M HN -0.037 nan 8.290 nan 0.000 0.397 299 P HA -0.001 nan 4.420 nan 0.000 0.267 299 P C -0.768 176.686 177.300 0.258 0.000 1.200 299 P CA -0.041 63.169 63.100 0.182 0.000 0.772 299 P CB 0.492 32.317 31.700 0.208 0.000 0.855 300 D N 1.455 121.916 120.400 0.101 0.000 2.564 300 D HA 0.051 4.691 4.640 -0.000 0.000 0.226 300 D C 0.726 176.980 176.300 -0.075 0.000 1.149 300 D CA -0.485 53.457 54.000 -0.096 0.000 0.994 300 D CB -0.608 40.086 40.800 -0.176 0.000 1.029 300 D HN 0.363 nan 8.370 nan 0.000 0.517 301 Y N 1.283 121.583 120.300 -0.001 0.000 2.516 301 Y HA 0.041 4.591 4.550 -0.000 0.000 0.291 301 Y C 0.897 176.913 175.900 0.194 0.000 1.131 301 Y CA 0.338 58.518 58.100 0.134 0.000 1.281 301 Y CB -0.655 37.856 38.460 0.085 0.000 1.013 301 Y HN 0.214 nan 8.280 nan 0.000 0.554 302 F N -0.873 118.857 119.950 -0.366 0.000 2.706 302 F HA 0.508 5.035 4.527 -0.000 0.000 0.313 302 F C 1.302 176.869 175.800 -0.389 0.000 1.096 302 F CA -0.863 56.928 58.000 -0.349 0.000 1.219 302 F CB -0.091 38.544 39.000 -0.609 0.000 1.051 302 F HN -0.243 nan 8.300 nan 0.000 0.568 303 R N 1.041 121.054 120.500 -0.812 0.000 2.362 303 R HA 0.285 4.625 4.340 -0.000 0.000 0.227 303 R C -0.441 175.743 176.300 -0.192 0.000 0.905 303 R CA 0.106 55.846 56.100 -0.600 0.000 1.067 303 R CB 0.153 30.057 30.300 -0.660 0.000 1.078 303 R HN 0.491 nan 8.270 nan 0.000 0.516 304 Q N -1.019 118.722 119.800 -0.099 0.000 2.553 304 Q HA 0.466 4.805 4.340 -0.000 0.000 0.293 304 Q C -0.947 175.095 176.000 0.069 0.000 1.038 304 Q CA -0.884 54.923 55.803 0.006 0.000 0.777 304 Q CB 1.372 30.111 28.738 0.002 0.000 1.487 304 Q HN -0.222 nan 8.270 nan 0.000 0.426 305 S N -0.917 114.822 115.700 0.064 0.000 2.681 305 S HA 0.937 5.407 4.470 -0.000 0.000 0.270 305 S C -0.121 174.519 174.600 0.065 0.000 1.209 305 S CA 0.078 58.319 58.200 0.069 0.000 0.988 305 S CB 1.172 64.392 63.200 0.033 0.000 1.006 305 S HN 0.800 nan 8.310 nan 0.000 0.558 306 G N -0.351 108.453 108.800 0.007 0.000 2.356 306 G HA2 0.490 4.450 3.960 -0.000 0.000 0.294 306 G HA3 0.490 4.450 3.960 -0.000 0.000 0.294 306 G C -1.727 172.952 174.900 -0.368 0.000 1.423 306 G CA -0.669 44.300 45.100 -0.217 0.000 0.806 306 G HN 0.642 nan 8.290 nan 0.000 0.527 307 T N -0.068 114.076 114.554 -0.683 0.000 2.876 307 T HA 0.653 5.003 4.350 -0.000 0.000 0.289 307 T C -1.629 172.673 174.700 -0.664 0.000 1.014 307 T CA -0.237 61.610 62.100 -0.422 0.000 0.986 307 T CB 1.528 70.265 68.868 -0.219 0.000 1.021 307 T HN 0.478 nan 8.240 nan 0.000 0.458 308 Y N 1.343 121.675 120.300 0.053 0.000 2.517 308 Y HA 0.499 5.048 4.550 -0.000 0.000 0.346 308 Y C 0.964 176.916 175.900 0.088 0.000 1.113 308 Y CA -0.319 57.845 58.100 0.107 0.000 1.295 308 Y CB 1.065 39.665 38.460 0.233 0.000 1.094 308 Y HN 1.120 nan 8.280 nan 0.000 0.608 309 G N 1.413 110.295 108.800 0.137 0.000 2.559 309 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.282 309 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.282 309 G C 1.228 176.170 174.900 0.069 0.000 1.177 309 G CA 0.604 45.761 45.100 0.094 0.000 0.960 309 G HN 0.920 nan 8.290 nan 0.000 0.540 310 S N 0.143 115.887 115.700 0.074 0.000 2.548 310 S HA 0.496 4.966 4.470 -0.000 0.000 0.215 310 S C 1.118 175.749 174.600 0.051 0.000 0.976 310 S CA 0.594 58.824 58.200 0.051 0.000 0.908 310 S CB 0.140 63.366 63.200 0.043 0.000 0.781 310 S HN 0.655 nan 8.310 nan 0.000 0.519 311 I N 2.150 122.772 120.570 0.087 0.000 2.472 311 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 311 I C -0.229 175.918 176.117 0.051 0.000 1.016 311 I CA -0.072 61.272 61.300 0.074 0.000 1.348 311 I CB 1.598 39.674 38.000 0.127 0.000 1.417 311 I HN 0.017 nan 8.210 nan 0.000 0.521 312 T N 5.509 120.058 114.554 -0.008 0.000 2.879 312 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 312 T C -0.873 173.787 174.700 -0.067 0.000 0.993 312 T CA -0.458 61.624 62.100 -0.031 0.000 0.975 312 T CB 1.798 70.650 68.868 -0.028 0.000 0.981 312 T HN 0.418 nan 8.240 nan 0.000 0.439 313 V N 2.372 122.249 119.914 -0.062 0.000 2.735 313 V HA 0.817 4.936 4.120 -0.000 0.000 0.310 313 V C -0.926 175.166 176.094 -0.002 0.000 1.061 313 V CA -0.763 61.476 62.300 -0.102 0.000 0.913 313 V CB 2.002 33.599 31.823 -0.376 0.000 1.005 313 V HN 0.932 nan 8.190 nan 0.000 0.428 314 E N 3.456 123.663 120.200 0.011 0.000 2.199 314 E HA 0.674 5.024 4.350 -0.000 0.000 0.269 314 E C -1.251 175.394 176.600 0.075 0.000 0.899 314 E CA -0.517 55.907 56.400 0.041 0.000 0.772 314 E CB 2.146 31.865 29.700 0.031 0.000 1.155 314 E HN 0.952 nan 8.360 nan 0.000 0.408 315 S N 3.523 119.282 115.700 0.097 0.000 2.599 315 S HA 0.588 5.058 4.470 -0.000 0.000 0.294 315 S C -1.497 173.201 174.600 0.162 0.000 1.094 315 S CA -0.757 57.534 58.200 0.151 0.000 0.931 315 S CB 1.323 64.612 63.200 0.147 0.000 1.093 315 S HN 0.505 nan 8.310 nan 0.000 0.488 316 K N 3.334 123.866 120.400 0.220 0.000 2.589 316 K HA 0.284 4.603 4.320 -0.000 0.000 0.253 316 K C -1.497 175.185 176.600 0.138 0.000 0.974 316 K CA -0.383 55.996 56.287 0.152 0.000 0.835 316 K CB 1.480 34.035 32.500 0.092 0.000 1.272 316 K HN 0.821 nan 8.250 nan 0.000 0.444 317 M N 4.697 124.322 119.600 0.042 0.000 2.146 317 M HA 0.116 4.596 4.480 -0.000 0.000 0.357 317 M C 0.592 176.798 176.300 -0.157 0.000 1.261 317 M CA 0.358 55.522 55.300 -0.226 0.000 1.106 317 M CB 1.130 33.600 32.600 -0.216 0.000 1.612 317 M HN 0.916 nan 8.290 nan 0.000 0.470 318 T N 2.068 116.508 114.554 -0.189 0.000 3.499 318 T HA 0.333 4.683 4.350 -0.000 0.000 0.227 318 T C 0.317 174.951 174.700 -0.110 0.000 0.946 318 T CA -0.103 61.935 62.100 -0.102 0.000 1.368 318 T CB 0.108 68.939 68.868 -0.062 0.000 1.227 318 T HN 0.704 nan 8.240 nan 0.000 0.398 319 Q N 0.169 119.901 119.800 -0.113 0.000 2.486 319 Q HA 0.722 5.062 4.340 -0.000 0.000 0.274 319 Q C -1.153 174.795 176.000 -0.087 0.000 1.076 319 Q CA -0.939 54.816 55.803 -0.080 0.000 0.872 319 Q CB 1.598 30.307 28.738 -0.048 0.000 1.383 319 Q HN 0.586 nan 8.270 nan 0.000 0.478 320 Q N 0.390 120.158 119.800 -0.054 0.000 2.275 320 Q HA 0.523 4.863 4.340 -0.000 0.000 0.258 320 Q C -2.003 173.982 176.000 -0.025 0.000 0.960 320 Q CA -0.399 55.380 55.803 -0.041 0.000 0.801 320 Q CB 1.875 30.592 28.738 -0.036 0.000 1.302 320 Q HN 0.489 nan 8.270 nan 0.000 0.433 321 V N 2.413 122.316 119.914 -0.018 0.000 2.581 321 V HA 0.777 4.897 4.120 -0.000 0.000 0.303 321 V C 0.458 176.545 176.094 -0.012 0.000 1.041 321 V CA -0.450 61.842 62.300 -0.014 0.000 0.907 321 V CB 1.843 33.660 31.823 -0.010 0.000 0.994 321 V HN 0.827 nan 8.190 nan 0.000 0.442 322 G N 2.500 111.292 108.800 -0.014 0.000 2.377 322 G HA2 0.568 4.528 3.960 -0.000 0.000 0.299 322 G HA3 0.568 4.528 3.960 -0.000 0.000 0.299 322 G C 0.138 175.026 174.900 -0.020 0.000 1.150 322 G CA -0.363 44.727 45.100 -0.016 0.000 0.847 322 G HN 0.699 nan 8.290 nan 0.000 0.501 323 L N 1.202 122.409 121.223 -0.027 0.000 2.749 323 L HA 0.442 4.782 4.340 -0.000 0.000 0.242 323 L C 1.152 177.995 176.870 -0.045 0.000 1.103 323 L CA 0.560 55.379 54.840 -0.035 0.000 0.906 323 L CB 0.240 42.274 42.059 -0.041 0.000 1.228 323 L HN 0.902 nan 8.230 nan 0.000 0.517 324 G N -0.778 107.996 108.800 -0.044 0.000 2.375 324 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.663 324 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.663 324 G C -0.383 174.484 174.900 -0.054 0.000 1.391 324 G CA -0.434 44.638 45.100 -0.046 0.000 0.949 324 G HN 0.068 nan 8.290 nan 0.000 0.646 325 D N -0.774 119.598 120.400 -0.046 0.000 3.039 325 D HA -0.226 4.414 4.640 -0.000 0.000 0.222 325 D C 1.718 177.995 176.300 -0.039 0.000 1.179 325 D CA 3.333 57.305 54.000 -0.047 0.000 0.880 325 D CB -1.001 39.758 40.800 -0.068 0.000 1.115 325 D HN 2.443 nan 8.370 nan 0.000 0.416 326 G N -0.826 107.956 108.800 -0.031 0.000 2.217 326 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.246 326 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.246 326 G C 0.400 175.287 174.900 -0.022 0.000 0.990 326 G CA 0.270 45.358 45.100 -0.020 0.000 0.627 326 G HN 0.424 nan 8.290 nan 0.000 0.522 327 I N 1.882 122.429 120.570 -0.038 0.000 2.634 327 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 327 I C 0.780 176.885 176.117 -0.019 0.000 1.124 327 I CA 0.412 61.692 61.300 -0.033 0.000 1.417 327 I CB 0.676 38.629 38.000 -0.078 0.000 1.396 327 I HN 0.081 nan 8.210 nan 0.000 0.571 328 M N 4.623 124.219 119.600 -0.007 0.000 2.457 328 M HA 0.555 5.035 4.480 -0.000 0.000 0.300 328 M C -0.521 175.774 176.300 -0.007 0.000 1.141 328 M CA -0.676 54.619 55.300 -0.008 0.000 0.901 328 M CB 2.082 34.678 32.600 -0.006 0.000 1.687 328 M HN 0.615 nan 8.290 nan 0.000 0.449 329 A N 2.102 124.922 122.820 -0.000 0.000 2.304 329 A HA 0.704 5.024 4.320 -0.000 0.000 0.323 329 A C -0.991 176.603 177.584 0.017 0.000 1.195 329 A CA -0.630 51.416 52.037 0.015 0.000 0.826 329 A CB 0.586 19.601 19.000 0.025 0.000 1.184 329 A HN 0.742 nan 8.150 nan 0.000 0.496 330 D N 2.508 122.944 120.400 0.060 0.000 2.192 330 D HA 0.488 5.128 4.640 -0.000 0.000 0.246 330 D C -0.377 175.936 176.300 0.023 0.000 1.042 330 D CA 0.121 54.141 54.000 0.033 0.000 0.847 330 D CB 1.575 42.456 40.800 0.135 0.000 1.186 330 D HN 0.496 nan 8.370 nan 0.000 0.461 331 M N 1.936 121.416 119.600 -0.199 0.000 2.268 331 M HA 0.401 4.881 4.480 -0.000 0.000 0.344 331 M C -1.075 174.973 176.300 -0.421 0.000 1.106 331 M CA -0.649 54.564 55.300 -0.144 0.000 1.010 331 M CB 1.255 33.810 32.600 -0.075 0.000 1.649 331 M HN 0.301 nan 8.290 nan 0.000 0.443 332 Y N -0.245 120.109 120.300 0.091 0.000 2.633 332 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 332 Y C 0.023 175.969 175.900 0.077 0.000 1.045 332 Y CA -0.836 57.328 58.100 0.107 0.000 1.098 332 Y CB 2.214 40.781 38.460 0.178 0.000 1.296 332 Y HN 0.466 nan 8.280 nan 0.000 0.494 333 T N 2.788 117.487 114.554 0.241 0.000 2.848 333 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 333 T C -0.975 173.832 174.700 0.178 0.000 0.995 333 T CA -0.688 61.507 62.100 0.159 0.000 0.970 333 T CB 0.684 69.608 68.868 0.094 0.000 0.976 333 T HN 0.320 nan 8.240 nan 0.000 0.441 334 L N 3.101 124.420 121.223 0.160 0.000 2.282 334 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 334 L C 0.184 177.113 176.870 0.100 0.000 1.033 334 L CA -0.693 54.235 54.840 0.147 0.000 0.807 334 L CB 1.418 43.591 42.059 0.190 0.000 1.209 334 L HN 0.622 nan 8.230 nan 0.000 0.423 335 T N 4.528 119.122 114.554 0.067 0.000 2.795 335 T HA 0.607 4.956 4.350 -0.000 0.000 0.282 335 T C -0.102 174.604 174.700 0.010 0.000 0.980 335 T CA -0.249 61.878 62.100 0.045 0.000 1.012 335 T CB 1.314 70.205 68.868 0.039 0.000 0.936 335 T HN 0.277 nan 8.240 nan 0.000 0.457 336 I N 3.849 124.425 120.570 0.010 0.000 2.436 336 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 336 I C 0.068 176.184 176.117 -0.002 0.000 1.010 336 I CA -0.851 60.430 61.300 -0.032 0.000 1.098 336 I CB 1.374 39.378 38.000 0.005 0.000 1.266 336 I HN 0.358 nan 8.210 nan 0.000 0.434 337 R N 5.201 125.692 120.500 -0.015 0.000 2.686 337 R HA 0.651 4.991 4.340 -0.000 0.000 0.283 337 R C -1.143 175.162 176.300 0.008 0.000 0.978 337 R CA -0.900 55.203 56.100 0.005 0.000 0.897 337 R CB 3.130 33.432 30.300 0.004 0.000 1.192 337 R HN 0.582 nan 8.270 nan 0.000 0.457 338 E N 1.610 121.822 120.200 0.020 0.000 2.343 338 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 338 E C -1.239 175.374 176.600 0.021 0.000 0.910 338 E CA -0.753 55.661 56.400 0.025 0.000 0.757 338 E CB 2.183 31.905 29.700 0.036 0.000 1.218 338 E HN 0.741 nan 8.360 nan 0.000 0.435 339 A N 2.141 124.972 122.820 0.019 0.000 2.561 339 A HA 0.395 4.715 4.320 -0.000 0.000 0.251 339 A C 1.180 178.774 177.584 0.017 0.000 1.062 339 A CA 1.206 53.253 52.037 0.016 0.000 0.761 339 A CB -0.752 18.256 19.000 0.014 0.000 0.986 339 A HN 1.229 nan 8.150 nan 0.000 0.510 340 G N 1.337 110.147 108.800 0.016 0.000 2.159 340 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.256 340 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.256 340 G C 0.057 174.967 174.900 0.018 0.000 0.977 340 G CA 0.503 45.612 45.100 0.016 0.000 0.652 340 G HN 0.909 nan 8.290 nan 0.000 0.531 341 Q N -0.580 119.232 119.800 0.021 0.000 2.351 341 Q HA 0.607 4.947 4.340 -0.000 0.000 0.273 341 Q C -0.140 175.877 176.000 0.028 0.000 1.077 341 Q CA -1.071 54.747 55.803 0.024 0.000 0.843 341 Q CB 1.736 30.490 28.738 0.027 0.000 1.367 341 Q HN 0.223 nan 8.270 nan 0.000 0.449 342 K N 0.919 121.338 120.400 0.032 0.000 2.349 342 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 342 K C -0.710 175.919 176.600 0.048 0.000 1.058 342 K CA 0.193 56.504 56.287 0.040 0.000 0.953 342 K CB 0.260 32.787 32.500 0.045 0.000 0.997 342 K HN 0.401 nan 8.250 nan 0.000 0.477 343 T N 5.519 120.101 114.554 0.046 0.000 2.902 343 T HA 0.115 4.464 4.350 -0.000 0.000 0.301 343 T C 0.206 174.948 174.700 0.070 0.000 1.012 343 T CA -0.029 62.100 62.100 0.048 0.000 1.151 343 T CB 0.122 69.013 68.868 0.037 0.000 0.946 343 T HN 0.326 nan 8.240 nan 0.000 0.542 344 I N 1.886 122.503 120.570 0.078 0.000 2.846 344 I HA 0.556 4.726 4.170 -0.000 0.000 0.307 344 I C 0.166 176.341 176.117 0.097 0.000 1.053 344 I CA -0.757 60.611 61.300 0.114 0.000 1.050 344 I CB 2.154 40.227 38.000 0.121 0.000 1.239 344 I HN 0.590 nan 8.210 nan 0.000 0.439 345 S N 3.367 119.133 115.700 0.109 0.000 2.571 345 S HA 0.759 5.229 4.470 -0.000 0.000 0.284 345 S C -1.313 173.348 174.600 0.101 0.000 1.128 345 S CA -0.379 57.871 58.200 0.084 0.000 0.970 345 S CB 1.350 64.579 63.200 0.049 0.000 1.039 345 S HN 0.273 nan 8.310 nan 0.000 0.485 346 V N 5.954 125.932 119.914 0.107 0.000 2.604 346 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 346 V C -2.515 173.636 176.094 0.095 0.000 1.043 346 V CA -2.135 60.230 62.300 0.109 0.000 0.888 346 V CB 1.991 33.889 31.823 0.124 0.000 0.995 346 V HN 0.736 nan 8.190 nan 0.000 0.429 347 P HA 0.334 nan 4.420 nan 0.000 0.282 347 P C -0.983 176.354 177.300 0.061 0.000 1.262 347 P CA -0.182 62.959 63.100 0.068 0.000 0.773 347 P CB 0.964 32.692 31.700 0.047 0.000 0.879 348 V N 4.856 124.821 119.914 0.085 0.000 2.459 348 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 348 V C 0.082 176.224 176.094 0.080 0.000 1.029 348 V CA -0.681 61.640 62.300 0.036 0.000 0.874 348 V CB 2.179 34.030 31.823 0.046 0.000 0.985 348 V HN 0.210 nan 8.190 nan 0.000 0.438 349 V N 4.697 124.626 119.914 0.026 0.000 2.334 349 V HA 0.342 4.462 4.120 -0.000 0.000 0.281 349 V C -0.130 176.020 176.094 0.093 0.000 1.016 349 V CA -0.491 61.850 62.300 0.070 0.000 0.832 349 V CB 1.050 32.895 31.823 0.037 0.000 0.999 349 V HN 0.937 nan 8.190 nan 0.000 0.439 350 H N 4.916 124.041 119.070 0.092 0.000 2.541 350 H HA 0.512 5.068 4.556 -0.000 0.000 0.316 350 H C -1.195 174.214 175.328 0.136 0.000 1.043 350 H CA -0.777 55.315 56.048 0.073 0.000 1.232 350 H CB 1.849 31.744 29.762 0.222 0.000 1.406 350 H HN 0.428 nan 8.280 nan 0.000 0.469 351 V N 6.227 126.181 119.914 0.067 0.000 2.356 351 V HA 0.066 4.186 4.120 -0.000 0.000 0.258 351 V C 1.428 177.490 176.094 -0.052 0.000 1.065 351 V CA 0.554 62.880 62.300 0.044 0.000 0.935 351 V CB 0.811 32.761 31.823 0.211 0.000 1.061 351 V HN 1.075 nan 8.190 nan 0.000 0.484 352 G N 4.293 112.962 108.800 -0.218 0.000 2.484 352 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.218 352 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.218 352 G C 0.700 175.612 174.900 0.020 0.000 1.130 352 G CA 0.544 45.494 45.100 -0.251 0.000 0.784 352 G HN 0.770 nan 8.290 nan 0.000 0.543 353 N N -1.561 117.189 118.700 0.083 0.000 2.598 353 N HA 0.044 4.784 4.740 -0.000 0.000 0.295 353 N C -1.188 174.440 175.510 0.196 0.000 1.729 353 N CA -0.990 52.133 53.050 0.122 0.000 0.877 353 N CB -0.313 38.218 38.487 0.073 0.000 1.405 353 N HN 0.158 nan 8.380 nan 0.000 0.491 354 W N 2.916 124.237 121.300 0.034 0.000 2.283 354 W HA 0.565 5.225 4.660 0.000 0.000 0.317 354 W C -2.742 173.809 176.519 0.053 0.000 1.042 354 W CA -2.737 54.630 57.345 0.037 0.000 1.348 354 W CB 0.799 30.279 29.460 0.033 0.000 1.216 354 W HN 0.002 nan 8.180 nan 0.000 0.404 355 P HA -0.085 nan 4.420 nan 0.000 0.264 355 P C -0.018 177.340 177.300 0.097 0.000 1.193 355 P CA 0.474 63.693 63.100 0.199 0.000 0.763 355 P CB 0.618 32.428 31.700 0.182 0.000 0.810 356 D N 3.409 123.820 120.400 0.018 0.000 2.506 356 D HA -0.087 4.553 4.640 -0.000 0.000 0.234 356 D C 0.716 176.999 176.300 -0.029 0.000 1.143 356 D CA 0.903 54.866 54.000 -0.060 0.000 0.871 356 D CB 0.304 41.069 40.800 -0.058 0.000 1.190 356 D HN 0.341 nan 8.370 nan 0.000 0.459 357 Q N -0.277 119.489 119.800 -0.057 0.000 2.424 357 Q HA -0.173 4.166 4.340 -0.000 0.000 0.234 357 Q C 0.064 176.100 176.000 0.060 0.000 0.748 357 Q CA 1.358 57.153 55.803 -0.013 0.000 1.286 357 Q CB -2.899 25.832 28.738 -0.012 0.000 1.494 357 Q HN 0.732 nan 8.270 nan 0.000 0.683 358 T N -3.266 111.374 114.554 0.143 0.000 2.907 358 T HA 0.853 5.203 4.350 -0.000 0.000 0.290 358 T C -0.375 174.582 174.700 0.427 0.000 1.066 358 T CA -0.424 61.815 62.100 0.232 0.000 1.012 358 T CB 2.558 71.573 68.868 0.244 0.000 1.184 358 T HN 0.358 nan 8.240 nan 0.000 0.522 359 A N 1.774 124.771 122.820 0.295 0.000 2.258 359 A HA 0.681 5.001 4.320 -0.000 0.000 0.316 359 A C 0.587 178.170 177.584 -0.001 0.000 1.279 359 A CA -0.800 51.396 52.037 0.265 0.000 0.876 359 A CB -0.168 18.908 19.000 0.127 0.000 1.170 359 A HN 1.381 nan 8.150 nan 0.000 0.520 360 V N 1.905 121.535 119.914 -0.473 0.000 3.237 360 V HA 0.492 4.612 4.120 -0.000 0.000 0.305 360 V C 0.857 176.762 176.094 -0.315 0.000 1.096 360 V CA -0.158 61.792 62.300 -0.583 0.000 1.130 360 V CB 0.330 31.561 31.823 -0.986 0.000 1.048 360 V HN 1.151 nan 8.190 nan 0.000 0.484 361 S N 1.742 117.306 115.700 -0.226 0.000 2.580 361 S HA 0.109 4.578 4.470 -0.000 0.000 0.266 361 S C 1.276 175.800 174.600 -0.128 0.000 1.354 361 S CA 0.204 58.322 58.200 -0.136 0.000 1.008 361 S CB 0.586 63.723 63.200 -0.105 0.000 0.898 361 S HN 0.967 nan 8.310 nan 0.000 0.555 362 S N 1.200 116.853 115.700 -0.078 0.000 2.378 362 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 362 S C 1.837 176.398 174.600 -0.065 0.000 1.052 362 S CA 1.729 59.894 58.200 -0.058 0.000 1.084 362 S CB -0.663 62.515 63.200 -0.037 0.000 0.950 362 S HN 0.775 nan 8.310 nan 0.000 0.440 363 E N 0.571 120.731 120.200 -0.067 0.000 2.150 363 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 363 E C 2.198 178.749 176.600 -0.081 0.000 0.985 363 E CA 0.525 56.888 56.400 -0.062 0.000 0.814 363 E CB -0.470 29.197 29.700 -0.054 0.000 0.752 363 E HN 0.388 nan 8.360 nan 0.000 0.466 364 V N 0.799 120.640 119.914 -0.121 0.000 2.453 364 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 364 V C 2.160 178.167 176.094 -0.145 0.000 1.048 364 V CA 1.886 64.099 62.300 -0.145 0.000 1.049 364 V CB -0.744 30.949 31.823 -0.216 0.000 0.672 364 V HN 0.260 nan 8.190 nan 0.000 0.457 365 T N -0.123 114.339 114.554 -0.155 0.000 2.674 365 T HA -0.224 4.125 4.350 -0.000 0.000 0.265 365 T C 1.924 176.598 174.700 -0.043 0.000 1.039 365 T CA 1.572 63.609 62.100 -0.104 0.000 1.150 365 T CB -0.222 68.601 68.868 -0.076 0.000 0.864 365 T HN 0.424 nan 8.240 nan 0.000 0.427 366 K N 1.302 121.679 120.400 -0.038 0.000 2.001 366 K HA -0.107 4.213 4.320 -0.000 0.000 0.214 366 K C 2.710 179.299 176.600 -0.018 0.000 1.050 366 K CA 1.487 57.761 56.287 -0.021 0.000 0.934 366 K CB -0.484 32.003 32.500 -0.023 0.000 0.718 366 K HN 0.310 nan 8.250 nan 0.000 0.443 367 A N 1.116 123.918 122.820 -0.030 0.000 1.940 367 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 367 A C 2.084 179.660 177.584 -0.014 0.000 1.176 367 A CA 1.372 53.395 52.037 -0.024 0.000 0.631 367 A CB -0.495 18.484 19.000 -0.034 0.000 0.814 367 A HN 0.269 nan 8.150 nan 0.000 0.446 368 L N -0.474 120.739 121.223 -0.015 0.000 2.023 368 L HA 0.068 4.408 4.340 -0.000 0.000 0.205 368 L C 2.711 179.595 176.870 0.025 0.000 1.073 368 L CA 2.148 56.994 54.840 0.009 0.000 0.745 368 L CB -1.026 41.042 42.059 0.016 0.000 0.900 368 L HN 0.320 nan 8.230 nan 0.000 0.435 369 A N -0.935 121.900 122.820 0.025 0.000 1.892 369 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 369 A C 2.355 179.951 177.584 0.021 0.000 1.188 369 A CA 2.410 54.465 52.037 0.030 0.000 0.631 369 A CB -1.190 17.826 19.000 0.027 0.000 0.822 369 A HN 0.583 nan 8.150 nan 0.000 0.447 370 S N -0.455 115.253 115.700 0.012 0.000 2.359 370 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 370 S C 1.878 176.484 174.600 0.011 0.000 1.035 370 S CA 1.575 59.781 58.200 0.009 0.000 1.018 370 S CB -0.535 62.666 63.200 0.003 0.000 0.876 370 S HN 0.557 nan 8.310 nan 0.000 0.448 371 L N 1.788 123.018 121.223 0.011 0.000 2.093 371 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 371 L C 2.153 179.034 176.870 0.017 0.000 1.085 371 L CA 1.418 56.265 54.840 0.011 0.000 0.755 371 L CB -0.538 41.527 42.059 0.010 0.000 0.904 371 L HN 0.120 nan 8.230 nan 0.000 0.435 372 V N -0.067 119.861 119.914 0.023 0.000 2.358 372 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 372 V C 2.257 178.366 176.094 0.024 0.000 1.047 372 V CA 1.869 64.185 62.300 0.026 0.000 1.035 372 V CB -0.726 31.116 31.823 0.032 0.000 0.658 372 V HN 0.465 nan 8.190 nan 0.000 0.452 373 D N -0.537 119.877 120.400 0.023 0.000 2.097 373 D HA -0.213 4.426 4.640 -0.000 0.000 0.195 373 D C 2.162 178.474 176.300 0.020 0.000 0.989 373 D CA 1.475 55.489 54.000 0.023 0.000 0.827 373 D CB -0.172 40.640 40.800 0.020 0.000 0.966 373 D HN 0.483 nan 8.370 nan 0.000 0.456 374 Q N 0.091 119.901 119.800 0.016 0.000 2.096 374 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 374 Q C 1.913 177.921 176.000 0.014 0.000 0.982 374 Q CA 1.836 57.647 55.803 0.013 0.000 0.850 374 Q CB 0.031 28.775 28.738 0.009 0.000 0.901 374 Q HN 0.181 nan 8.270 nan 0.000 0.422 375 T N 0.407 114.970 114.554 0.016 0.000 2.720 375 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 375 T C 1.743 176.458 174.700 0.024 0.000 1.037 375 T CA 1.207 63.318 62.100 0.017 0.000 1.144 375 T CB -0.401 68.479 68.868 0.019 0.000 0.864 375 T HN 0.463 nan 8.240 nan 0.000 0.444 376 A N 1.322 124.160 122.820 0.030 0.000 1.877 376 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 376 A C 2.221 179.831 177.584 0.044 0.000 1.186 376 A CA 1.981 54.042 52.037 0.041 0.000 0.620 376 A CB -0.669 18.355 19.000 0.039 0.000 0.822 376 A HN 0.502 nan 8.150 nan 0.000 0.443 377 E N -0.563 119.656 120.200 0.032 0.000 2.051 377 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 377 E C 2.080 178.693 176.600 0.021 0.000 0.991 377 E CA 1.995 58.411 56.400 0.028 0.000 0.799 377 E CB -0.337 29.375 29.700 0.020 0.000 0.748 377 E HN 0.565 nan 8.360 nan 0.000 0.449 378 T N 0.873 115.433 114.554 0.011 0.000 2.759 378 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 378 T C 1.727 176.418 174.700 -0.016 0.000 1.042 378 T CA 1.191 63.289 62.100 -0.003 0.000 1.140 378 T CB -0.103 68.761 68.868 -0.007 0.000 0.864 378 T HN -0.001 nan 8.240 nan 0.000 0.455 379 K N 1.154 121.552 120.400 -0.003 0.000 2.021 379 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 379 K C 2.540 179.145 176.600 0.008 0.000 1.047 379 K CA 1.004 57.277 56.287 -0.023 0.000 0.943 379 K CB -0.229 32.287 32.500 0.026 0.000 0.725 379 K HN 0.252 nan 8.250 nan 0.000 0.439 380 R N 0.678 121.237 120.500 0.098 0.000 2.103 380 R HA -0.173 4.166 4.340 -0.000 0.000 0.242 380 R C 2.115 178.475 176.300 0.100 0.000 1.142 380 R CA 1.991 58.185 56.100 0.157 0.000 0.960 380 R CB -0.440 29.924 30.300 0.107 0.000 0.858 380 R HN 0.272 nan 8.270 nan 0.000 0.439 381 N N 0.133 118.857 118.700 0.040 0.000 2.289 381 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 381 N C 1.692 177.199 175.510 -0.006 0.000 1.016 381 N CA 0.891 53.954 53.050 0.021 0.000 0.872 381 N CB 0.001 38.493 38.487 0.008 0.000 0.973 381 N HN 0.083 nan 8.380 nan 0.000 0.433 382 M N -0.645 118.918 119.600 -0.063 0.000 2.175 382 M HA -0.136 4.343 4.480 -0.000 0.000 0.264 382 M C 0.893 177.106 176.300 -0.145 0.000 1.063 382 M CA 1.469 56.686 55.300 -0.137 0.000 1.119 382 M CB -0.620 31.831 32.600 -0.247 0.000 1.377 382 M HN 0.234 nan 8.290 nan 0.000 0.415 383 Y N 0.550 120.857 120.300 0.011 0.000 2.263 383 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 383 Y C 2.514 178.419 175.900 0.009 0.000 1.130 383 Y CA 1.734 59.841 58.100 0.011 0.000 1.179 383 Y CB -0.631 37.837 38.460 0.012 0.000 0.998 383 Y HN 0.387 nan 8.280 nan 0.000 0.532 384 E N 0.027 120.321 120.200 0.158 0.000 2.047 384 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 384 E C 2.061 178.696 176.600 0.059 0.000 0.987 384 E CA 1.596 58.052 56.400 0.093 0.000 0.799 384 E CB -0.085 29.656 29.700 0.070 0.000 0.752 384 E HN 0.449 nan 8.360 nan 0.000 0.449 385 S N 0.121 115.842 115.700 0.035 0.000 2.537 385 S HA -0.056 4.414 4.470 -0.000 0.000 0.240 385 S C 1.348 175.963 174.600 0.025 0.000 0.981 385 S CA 0.653 58.865 58.200 0.020 0.000 0.948 385 S CB -0.001 63.200 63.200 0.002 0.000 0.759 385 S HN 0.153 nan 8.310 nan 0.000 0.531 386 K N 0.289 120.717 120.400 0.046 0.000 2.374 386 K HA 0.275 4.595 4.320 -0.000 0.000 0.202 386 K C 1.060 177.699 176.600 0.065 0.000 1.040 386 K CA 0.481 56.799 56.287 0.052 0.000 1.085 386 K CB 0.643 33.182 32.500 0.065 0.000 0.873 386 K HN 0.466 nan 8.250 nan 0.000 0.539 387 G N 2.516 111.356 108.800 0.067 0.000 2.160 387 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 387 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 387 G C 0.105 175.042 174.900 0.062 0.000 1.022 387 G CA 0.598 45.731 45.100 0.055 0.000 0.741 387 G HN 0.271 nan 8.290 nan 0.000 0.508 388 S N -0.383 115.378 115.700 0.101 0.000 2.573 388 S HA 0.334 4.804 4.470 -0.000 0.000 0.297 388 S C 1.838 176.444 174.600 0.011 0.000 1.280 388 S CA 0.803 59.043 58.200 0.066 0.000 1.061 388 S CB 0.479 63.725 63.200 0.077 0.000 0.812 388 S HN 0.768 nan 8.310 nan 0.000 0.500 389 S N 4.519 120.211 115.700 -0.014 0.000 2.461 389 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 389 S C 2.148 176.719 174.600 -0.050 0.000 1.005 389 S CA 0.597 58.783 58.200 -0.024 0.000 0.942 389 S CB -0.382 62.805 63.200 -0.022 0.000 0.776 389 S HN 0.872 nan 8.310 nan 0.000 0.514 390 A N 1.346 124.109 122.820 -0.096 0.000 2.024 390 A HA -0.043 4.277 4.320 -0.000 0.000 0.220 390 A C 2.179 179.708 177.584 -0.091 0.000 1.164 390 A CA 1.209 53.166 52.037 -0.134 0.000 0.643 390 A CB -0.784 18.045 19.000 -0.285 0.000 0.806 390 A HN 0.369 nan 8.150 nan 0.000 0.451 391 V N -0.664 119.217 119.914 -0.054 0.000 2.626 391 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 391 V C 2.843 178.929 176.094 -0.014 0.000 1.067 391 V CA 1.721 64.012 62.300 -0.015 0.000 1.081 391 V CB -0.812 31.024 31.823 0.022 0.000 0.686 391 V HN 0.620 nan 8.190 nan 0.000 0.468 392 A N -0.887 121.921 122.820 -0.021 0.000 1.975 392 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 392 A C 1.269 178.836 177.584 -0.028 0.000 1.170 392 A CA 0.515 52.540 52.037 -0.019 0.000 0.656 392 A CB -0.162 18.828 19.000 -0.017 0.000 0.821 392 A HN 0.483 nan 8.150 nan 0.000 0.449 393 D N 0.798 121.176 120.400 -0.037 0.000 2.312 393 D HA 0.149 4.789 4.640 -0.000 0.000 0.252 393 D C -0.380 175.889 176.300 -0.051 0.000 1.150 393 D CA -0.149 53.823 54.000 -0.046 0.000 0.870 393 D CB 0.868 41.639 40.800 -0.048 0.000 1.153 393 D HN 0.391 nan 8.370 nan 0.000 0.457 394 D N 1.025 121.387 120.400 -0.064 0.000 2.424 394 D HA -0.066 4.574 4.640 -0.000 0.000 0.220 394 D C 0.370 176.603 176.300 -0.112 0.000 1.150 394 D CA -0.140 53.819 54.000 -0.069 0.000 0.831 394 D CB -0.187 40.575 40.800 -0.063 0.000 0.981 394 D HN 0.177 nan 8.370 nan 0.000 0.500 395 S N -1.013 114.611 115.700 -0.127 0.000 2.582 395 S HA 0.262 4.732 4.470 -0.000 0.000 0.234 395 S C 0.511 175.113 174.600 0.003 0.000 0.961 395 S CA -0.508 57.581 58.200 -0.184 0.000 0.953 395 S CB 0.310 63.343 63.200 -0.277 0.000 0.800 395 S HN 0.049 nan 8.310 nan 0.000 0.471 396 K N 0.343 120.739 120.400 -0.007 0.000 2.409 396 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 396 K C -0.330 176.264 176.600 -0.010 0.000 1.036 396 K CA -1.177 55.108 56.287 -0.004 0.000 0.871 396 K CB 1.033 33.501 32.500 -0.055 0.000 1.374 396 K HN -0.000 nan 8.250 nan 0.000 0.459 397 L N 0.612 121.819 121.223 -0.026 0.000 3.843 397 L HA -0.292 4.047 4.340 -0.000 0.000 0.411 397 L C -0.581 176.307 176.870 0.031 0.000 1.205 397 L CA 0.751 55.589 54.840 -0.004 0.000 0.945 397 L CB -1.543 40.511 42.059 -0.009 0.000 1.929 397 L HN 0.595 nan 8.230 nan 0.000 0.934 398 R N 0.914 121.439 120.500 0.042 0.000 2.312 398 R HA 0.397 4.737 4.340 -0.000 0.000 0.311 398 R C -2.084 174.244 176.300 0.046 0.000 1.004 398 R CA -1.930 54.203 56.100 0.055 0.000 0.902 398 R CB 0.609 30.966 30.300 0.095 0.000 1.073 398 R HN -0.137 nan 8.270 nan 0.000 0.457 399 P HA -0.148 nan 4.420 nan 0.000 0.260 399 P C -0.505 176.808 177.300 0.023 0.000 1.147 399 P CA 0.476 63.595 63.100 0.032 0.000 0.758 399 P CB 0.288 32.007 31.700 0.032 0.000 0.744 400 V N 6.469 126.388 119.914 0.009 0.000 2.370 400 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 400 V C 0.573 176.668 176.094 0.002 0.000 1.029 400 V CA -0.248 62.055 62.300 0.004 0.000 0.870 400 V CB 0.967 32.783 31.823 -0.011 0.000 0.984 400 V HN 0.301 nan 8.190 nan 0.000 0.451 401 I N 5.985 126.562 120.570 0.013 0.000 2.406 401 I HA 0.606 4.776 4.170 -0.000 0.000 0.290 401 I C -0.237 175.899 176.117 0.033 0.000 0.999 401 I CA -0.110 61.182 61.300 -0.014 0.000 1.124 401 I CB 1.620 39.622 38.000 0.004 0.000 1.289 401 I HN 0.909 nan 8.210 nan 0.000 0.441 402 H N 2.694 121.739 119.070 -0.041 0.000 2.977 402 H HA 0.870 5.426 4.556 -0.000 0.000 0.350 402 H C -0.681 174.625 175.328 -0.037 0.000 1.238 402 H CA -0.672 55.350 56.048 -0.042 0.000 1.124 402 H CB 1.126 30.859 29.762 -0.049 0.000 1.866 402 H HN 0.411 nan 8.280 nan 0.000 0.550 403 S N 0.363 116.200 115.700 0.228 0.000 3.906 403 S HA 0.327 4.796 4.470 -0.000 0.000 0.188 403 S C 1.246 176.053 174.600 0.344 0.000 1.054 403 S CA -0.358 57.939 58.200 0.162 0.000 1.503 403 S CB 0.605 63.769 63.200 -0.061 0.000 1.144 403 S HN 0.646 nan 8.310 nan 0.000 0.833 404 R N 0.526 121.133 120.500 0.179 0.000 2.084 404 R HA 0.435 4.774 4.340 -0.000 0.000 0.209 404 R C 2.124 178.550 176.300 0.211 0.000 1.173 404 R CA 0.854 57.080 56.100 0.211 0.000 1.053 404 R CB -0.463 29.887 30.300 0.083 0.000 0.948 404 R HN 0.533 nan 8.270 nan 0.000 0.460 405 A N -0.214 122.653 122.820 0.077 0.000 2.095 405 A HA 0.242 4.562 4.320 -0.000 0.000 0.212 405 A C 1.115 178.706 177.584 0.012 0.000 1.162 405 A CA 0.795 52.853 52.037 0.035 0.000 0.753 405 A CB 0.041 18.845 19.000 -0.327 0.000 0.840 405 A HN 0.599 nan 8.150 nan 0.000 0.468 406 G N -0.767 108.031 108.800 -0.003 0.000 2.256 406 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.272 406 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.272 406 G C 0.666 175.547 174.900 -0.031 0.000 1.076 406 G CA 0.811 45.913 45.100 0.002 0.000 0.882 406 G HN 1.744 nan 8.290 nan 0.000 0.497 407 V N -4.736 115.136 119.914 -0.070 0.000 3.380 407 V HA 0.685 4.805 4.120 -0.000 0.000 0.277 407 V C 1.553 177.600 176.094 -0.079 0.000 1.590 407 V CA 1.368 63.628 62.300 -0.066 0.000 1.019 407 V CB 0.062 31.835 31.823 -0.083 0.000 0.828 407 V HN 1.014 nan 8.190 nan 0.000 0.427 408 G N 0.763 109.493 108.800 -0.117 0.000 2.613 408 G HA2 0.167 4.127 3.960 -0.000 0.000 0.218 408 G HA3 0.167 4.127 3.960 -0.000 0.000 0.218 408 G C 1.400 176.208 174.900 -0.154 0.000 1.508 408 G CA 0.383 45.413 45.100 -0.117 0.000 0.788 408 G HN 0.279 nan 8.290 nan 0.000 0.603 409 R N 0.021 120.311 120.500 -0.350 0.000 2.075 409 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 409 R C 2.796 178.871 176.300 -0.376 0.000 1.126 409 R CA 1.651 57.308 56.100 -0.738 0.000 0.963 409 R CB -0.640 28.866 30.300 -1.323 0.000 0.858 409 R HN 0.278 nan 8.270 nan 0.000 0.435 410 T N 0.777 115.202 114.554 -0.215 0.000 2.699 410 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 410 T C 1.827 176.517 174.700 -0.017 0.000 1.036 410 T CA 1.689 63.742 62.100 -0.078 0.000 1.147 410 T CB -0.179 68.665 68.868 -0.040 0.000 0.862 410 T HN 0.423 nan 8.240 nan 0.000 0.446 411 A N 0.590 123.402 122.820 -0.014 0.000 1.898 411 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 411 A C 2.227 179.846 177.584 0.057 0.000 1.183 411 A CA 1.486 53.535 52.037 0.020 0.000 0.622 411 A CB -0.650 18.357 19.000 0.011 0.000 0.824 411 A HN 0.541 nan 8.150 nan 0.000 0.444 412 Q N -0.804 119.052 119.800 0.093 0.000 2.112 412 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 412 Q C 1.953 178.060 176.000 0.179 0.000 0.987 412 Q CA 1.842 57.744 55.803 0.165 0.000 0.858 412 Q CB -0.235 28.681 28.738 0.296 0.000 0.905 412 Q HN 0.504 nan 8.270 nan 0.000 0.420 413 L N 0.711 122.056 121.223 0.204 0.000 1.994 413 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 413 L C 2.095 179.022 176.870 0.095 0.000 1.071 413 L CA 1.637 56.578 54.840 0.167 0.000 0.745 413 L CB -0.704 41.454 42.059 0.165 0.000 0.892 413 L HN 0.344 nan 8.230 nan 0.000 0.431 414 I N -0.401 120.212 120.570 0.073 0.000 2.194 414 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 414 I C 2.321 178.468 176.117 0.050 0.000 1.093 414 I CA 1.532 62.863 61.300 0.053 0.000 1.355 414 I CB -0.990 37.036 38.000 0.042 0.000 1.046 414 I HN 0.463 nan 8.210 nan 0.000 0.413 415 G N -0.130 108.702 108.800 0.053 0.000 2.484 415 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 415 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 415 G C 1.752 176.678 174.900 0.042 0.000 1.130 415 G CA 0.663 45.789 45.100 0.044 0.000 0.784 415 G HN 0.493 nan 8.290 nan 0.000 0.543 416 A N 0.376 123.226 122.820 0.051 0.000 1.975 416 A HA 0.278 4.597 4.320 -0.000 0.000 0.215 416 A C 2.342 179.946 177.584 0.035 0.000 1.170 416 A CA 1.012 53.074 52.037 0.041 0.000 0.656 416 A CB -0.208 18.819 19.000 0.045 0.000 0.821 416 A HN 0.345 nan 8.150 nan 0.000 0.449 417 M N -0.809 118.814 119.600 0.040 0.000 2.086 417 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 417 M C 2.505 178.822 176.300 0.028 0.000 1.067 417 M CA 1.737 57.057 55.300 0.033 0.000 1.116 417 M CB -0.661 31.961 32.600 0.037 0.000 1.348 417 M HN 0.703 nan 8.290 nan 0.000 0.407 418 C N 1.366 120.683 119.300 0.029 0.000 2.413 418 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 418 C C 2.536 177.538 174.990 0.020 0.000 1.236 418 C CA 0.938 59.971 59.018 0.024 0.000 1.735 418 C CB -0.782 26.973 27.740 0.025 0.000 2.031 418 C HN 0.550 nan 8.230 nan 0.000 0.474 419 M N 1.222 120.834 119.600 0.020 0.000 2.700 419 M HA -0.020 4.460 4.480 -0.000 0.000 0.249 419 M C 1.022 177.330 176.300 0.013 0.000 1.082 419 M CA 0.790 56.099 55.300 0.016 0.000 1.077 419 M CB -0.698 31.911 32.600 0.016 0.000 1.477 419 M HN 0.489 nan 8.290 nan 0.000 0.529 420 N N 0.097 118.806 118.700 0.015 0.000 2.205 420 N HA 0.036 4.776 4.740 -0.000 0.000 0.201 420 N C -0.621 174.897 175.510 0.012 0.000 1.128 420 N CA 0.209 53.266 53.050 0.013 0.000 0.867 420 N CB 0.533 39.029 38.487 0.015 0.000 0.996 420 N HN 0.104 nan 8.380 nan 0.000 0.503 421 D N -0.551 119.857 120.400 0.012 0.000 2.303 421 D HA 0.141 4.780 4.640 -0.000 0.000 0.236 421 D C 0.823 177.128 176.300 0.009 0.000 1.068 421 D CA -0.103 53.904 54.000 0.011 0.000 0.830 421 D CB 1.407 42.215 40.800 0.013 0.000 1.109 421 D HN 0.121 nan 8.370 nan 0.000 0.496 422 S N 3.725 119.429 115.700 0.008 0.000 2.419 422 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 422 S C 1.587 176.190 174.600 0.006 0.000 1.016 422 S CA 0.563 58.767 58.200 0.006 0.000 0.974 422 S CB -0.084 63.119 63.200 0.005 0.000 0.786 422 S HN 0.522 nan 8.310 nan 0.000 0.492 423 R N 1.821 122.325 120.500 0.006 0.000 2.293 423 R HA 0.118 4.458 4.340 -0.000 0.000 0.219 423 R C -0.023 176.280 176.300 0.006 0.000 1.091 423 R CA 0.770 56.873 56.100 0.005 0.000 1.004 423 R CB -0.321 29.983 30.300 0.005 0.000 0.865 423 R HN 0.387 nan 8.270 nan 0.000 0.469 424 N N 0.637 119.341 118.700 0.007 0.000 2.908 424 N HA 0.098 4.838 4.740 -0.000 0.000 0.316 424 N C -1.050 174.464 175.510 0.007 0.000 1.619 424 N CA 0.025 53.079 53.050 0.007 0.000 1.045 424 N CB 1.369 39.861 38.487 0.010 0.000 1.357 424 N HN -0.072 nan 8.380 nan 0.000 0.501 425 S N 1.341 117.044 115.700 0.005 0.000 2.533 425 S HA 0.040 4.510 4.470 -0.000 0.000 0.282 425 S C 0.927 175.530 174.600 0.004 0.000 1.304 425 S CA -0.012 58.190 58.200 0.005 0.000 1.063 425 S CB 0.811 64.013 63.200 0.004 0.000 0.881 425 S HN 0.312 nan 8.310 nan 0.000 0.493 426 Q N -1.014 118.789 119.800 0.005 0.000 2.305 426 Q HA -0.227 4.113 4.340 -0.000 0.000 0.203 426 Q C -0.185 175.818 176.000 0.005 0.000 0.663 426 Q CA 0.514 56.320 55.803 0.004 0.000 1.389 426 Q CB -1.841 26.899 28.738 0.003 0.000 1.566 426 Q HN 0.673 nan 8.270 nan 0.000 0.755 427 L N 2.500 123.727 121.223 0.006 0.000 2.500 427 L HA 0.175 4.514 4.340 -0.000 0.000 0.272 427 L C 0.785 177.659 176.870 0.008 0.000 1.149 427 L CA 0.609 55.453 54.840 0.007 0.000 0.897 427 L CB 0.599 42.663 42.059 0.008 0.000 1.178 427 L HN 0.259 nan 8.230 nan 0.000 0.473 428 S N 3.360 119.065 115.700 0.008 0.000 2.624 428 S HA 0.233 4.703 4.470 -0.000 0.000 0.263 428 S C 1.316 175.922 174.600 0.010 0.000 1.287 428 S CA -0.389 57.815 58.200 0.008 0.000 0.990 428 S CB 1.216 64.420 63.200 0.007 0.000 0.950 428 S HN 0.455 nan 8.310 nan 0.000 0.561 429 V N 1.062 120.983 119.914 0.011 0.000 2.407 429 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 429 V C 2.761 178.862 176.094 0.013 0.000 1.055 429 V CA 2.216 64.523 62.300 0.013 0.000 1.049 429 V CB -1.253 30.577 31.823 0.013 0.000 0.662 429 V HN 1.030 nan 8.190 nan 0.000 0.455 430 E N 0.105 120.311 120.200 0.011 0.000 2.077 430 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 430 E C 1.891 178.497 176.600 0.011 0.000 0.989 430 E CA 1.516 57.922 56.400 0.010 0.000 0.800 430 E CB -0.089 29.616 29.700 0.008 0.000 0.746 430 E HN 0.611 nan 8.360 nan 0.000 0.452 431 D N 0.377 120.783 120.400 0.010 0.000 2.144 431 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 431 D C 1.977 178.285 176.300 0.012 0.000 0.984 431 D CA 1.016 55.022 54.000 0.010 0.000 0.834 431 D CB -0.201 40.604 40.800 0.009 0.000 0.955 431 D HN 0.309 nan 8.370 nan 0.000 0.465 432 M N 0.450 120.058 119.600 0.014 0.000 2.086 432 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 432 M C 2.099 178.411 176.300 0.019 0.000 1.067 432 M CA 1.277 56.587 55.300 0.017 0.000 1.116 432 M CB 0.097 32.707 32.600 0.018 0.000 1.348 432 M HN -0.169 nan 8.290 nan 0.000 0.407 433 V N -0.176 119.749 119.914 0.018 0.000 2.323 433 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 433 V C 2.297 178.402 176.094 0.018 0.000 1.041 433 V CA 2.009 64.321 62.300 0.019 0.000 1.025 433 V CB -0.632 31.202 31.823 0.017 0.000 0.656 433 V HN 0.524 nan 8.190 nan 0.000 0.451 434 S N -0.493 115.217 115.700 0.016 0.000 2.387 434 S HA -0.331 4.139 4.470 -0.000 0.000 0.230 434 S C 1.949 176.559 174.600 0.017 0.000 1.035 434 S CA 1.815 60.025 58.200 0.016 0.000 1.014 434 S CB -0.329 62.879 63.200 0.013 0.000 0.836 434 S HN 0.652 nan 8.310 nan 0.000 0.466 435 Q N 0.315 120.125 119.800 0.017 0.000 2.049 435 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 435 Q C 2.348 178.361 176.000 0.023 0.000 0.971 435 Q CA 1.030 56.843 55.803 0.017 0.000 0.833 435 Q CB -0.223 28.525 28.738 0.016 0.000 0.896 435 Q HN 0.497 nan 8.270 nan 0.000 0.434 436 M N 0.076 119.691 119.600 0.025 0.000 2.089 436 M HA -0.274 4.206 4.480 -0.000 0.000 0.257 436 M C 2.167 178.485 176.300 0.031 0.000 1.071 436 M CA 1.793 57.110 55.300 0.028 0.000 1.096 436 M CB -0.287 32.328 32.600 0.026 0.000 1.330 436 M HN 0.145 nan 8.290 nan 0.000 0.403 437 R N -0.725 119.793 120.500 0.030 0.000 2.062 437 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 437 R C 2.033 178.359 176.300 0.044 0.000 1.128 437 R CA 1.247 57.370 56.100 0.038 0.000 0.960 437 R CB -0.604 29.717 30.300 0.034 0.000 0.855 437 R HN 0.224 nan 8.270 nan 0.000 0.432 438 V N 1.381 121.313 119.914 0.029 0.000 2.688 438 V HA -0.234 3.886 4.120 -0.000 0.000 0.256 438 V C 1.813 177.913 176.094 0.010 0.000 1.084 438 V CA 1.702 64.012 62.300 0.017 0.000 1.103 438 V CB -0.436 31.391 31.823 0.007 0.000 0.688 438 V HN 0.383 nan 8.190 nan 0.000 0.480 439 Q N -1.454 118.360 119.800 0.023 0.000 2.356 439 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 439 Q C 2.107 178.131 176.000 0.040 0.000 0.901 439 Q CA 0.343 56.161 55.803 0.026 0.000 0.938 439 Q CB 0.501 29.259 28.738 0.034 0.000 1.081 439 Q HN 0.621 nan 8.270 nan 0.000 0.517 440 R N -0.142 120.392 120.500 0.057 0.000 4.142 440 R HA 0.084 4.424 4.340 -0.000 0.000 0.135 440 R C -0.904 175.485 176.300 0.148 0.000 0.823 440 R CA 0.977 57.124 56.100 0.079 0.000 0.963 440 R CB 0.744 31.076 30.300 0.053 0.000 1.474 440 R HN 0.240 nan 8.270 nan 0.000 0.460 441 N N -2.366 116.411 118.700 0.128 0.000 3.322 441 N HA 0.155 4.895 4.740 -0.000 0.000 0.233 441 N C -0.135 175.427 175.510 0.087 0.000 1.399 441 N CA -0.285 52.865 53.050 0.168 0.000 0.894 441 N CB 0.623 39.170 38.487 0.101 0.000 1.440 441 N HN 0.107 nan 8.380 nan 0.000 0.503 442 G N -0.588 108.257 108.800 0.074 0.000 2.848 442 G HA2 0.054 4.013 3.960 -0.000 0.000 0.208 442 G HA3 0.054 4.013 3.960 -0.000 0.000 0.208 442 G C 0.402 175.306 174.900 0.007 0.000 1.152 442 G CA 0.351 45.475 45.100 0.040 0.000 0.789 442 G HN 0.565 nan 8.290 nan 0.000 0.531 443 I N 0.480 121.043 120.570 -0.011 0.000 3.228 443 I HA 0.155 4.325 4.170 -0.000 0.000 0.279 443 I C 1.141 177.241 176.117 -0.030 0.000 1.221 443 I CA -0.059 61.220 61.300 -0.035 0.000 1.458 443 I CB -0.832 37.126 38.000 -0.071 0.000 1.105 443 I HN 0.117 nan 8.210 nan 0.000 0.445 444 M N 1.922 121.514 119.600 -0.013 0.000 2.243 444 M HA -0.073 4.407 4.480 -0.000 0.000 0.365 444 M C 0.651 176.948 176.300 -0.005 0.000 1.327 444 M CA 0.748 56.043 55.300 -0.009 0.000 0.918 444 M CB -0.377 32.228 32.600 0.008 0.000 1.894 444 M HN 0.007 nan 8.290 nan 0.000 0.473 445 V N 3.252 123.163 119.914 -0.006 0.000 5.775 445 V HA -0.268 3.852 4.120 -0.000 0.000 0.276 445 V C 1.296 177.385 176.094 -0.008 0.000 0.650 445 V CA 1.191 63.493 62.300 0.004 0.000 0.954 445 V CB -1.822 30.011 31.823 0.017 0.000 1.077 445 V HN 1.059 nan 8.190 nan 0.000 0.455 446 Q N 2.348 122.133 119.800 -0.024 0.000 2.049 446 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 446 Q C 1.063 177.049 176.000 -0.025 0.000 0.971 446 Q CA 1.109 56.888 55.803 -0.040 0.000 0.833 446 Q CB 0.354 29.048 28.738 -0.074 0.000 0.896 446 Q HN 0.777 nan 8.270 nan 0.000 0.434 447 K N 0.771 121.165 120.400 -0.009 0.000 2.156 447 K HA 0.130 4.450 4.320 -0.000 0.000 0.250 447 K C -0.163 176.447 176.600 0.016 0.000 0.955 447 K CA -0.219 56.069 56.287 0.003 0.000 0.855 447 K CB 1.523 34.030 32.500 0.012 0.000 1.101 447 K HN 0.043 nan 8.250 nan 0.000 0.434 448 D N 1.498 121.907 120.400 0.014 0.000 2.219 448 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 448 D C 1.116 177.431 176.300 0.025 0.000 0.970 448 D CA 1.337 55.347 54.000 0.017 0.000 0.851 448 D CB 0.260 41.067 40.800 0.012 0.000 0.943 448 D HN 0.529 nan 8.370 nan 0.000 0.488 449 E N 0.540 120.759 120.200 0.032 0.000 2.072 449 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 449 E C 2.046 178.679 176.600 0.055 0.000 0.985 449 E CA 0.877 57.301 56.400 0.041 0.000 0.801 449 E CB -0.090 29.640 29.700 0.051 0.000 0.750 449 E HN 0.354 nan 8.360 nan 0.000 0.452 450 Q N 0.081 119.926 119.800 0.075 0.000 2.050 450 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 450 Q C 2.266 178.307 176.000 0.068 0.000 0.980 450 Q CA 1.139 57.001 55.803 0.100 0.000 0.840 450 Q CB -0.205 28.597 28.738 0.106 0.000 0.898 450 Q HN 0.205 nan 8.270 nan 0.000 0.424 451 L N 1.250 122.501 121.223 0.046 0.000 2.083 451 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 451 L C 1.299 178.186 176.870 0.029 0.000 1.083 451 L CA 1.874 56.735 54.840 0.034 0.000 0.752 451 L CB -0.329 41.744 42.059 0.024 0.000 0.899 451 L HN 0.100 nan 8.230 nan 0.000 0.433 452 D N -1.034 119.382 120.400 0.026 0.000 2.178 452 D HA -0.145 4.494 4.640 -0.000 0.000 0.202 452 D C 2.372 178.683 176.300 0.017 0.000 0.974 452 D CA 1.323 55.334 54.000 0.018 0.000 0.841 452 D CB -0.236 40.573 40.800 0.015 0.000 0.953 452 D HN 0.266 nan 8.370 nan 0.000 0.478 453 V N 0.890 120.817 119.914 0.023 0.000 2.295 453 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 453 V C 2.535 178.640 176.094 0.018 0.000 1.049 453 V CA 1.153 63.462 62.300 0.014 0.000 1.024 453 V CB -0.365 31.469 31.823 0.018 0.000 0.648 453 V HN 0.230 nan 8.190 nan 0.000 0.447 454 L N -0.898 120.343 121.223 0.030 0.000 2.141 454 L HA -0.151 4.188 4.340 -0.000 0.000 0.209 454 L C 2.316 179.197 176.870 0.018 0.000 1.094 454 L CA 1.462 56.319 54.840 0.027 0.000 0.763 454 L CB -0.467 41.613 42.059 0.034 0.000 0.908 454 L HN 0.287 nan 8.230 nan 0.000 0.437 455 I N -0.029 120.551 120.570 0.016 0.000 2.286 455 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 455 I C 2.402 178.523 176.117 0.007 0.000 1.115 455 I CA 1.431 62.738 61.300 0.011 0.000 1.392 455 I CB -0.124 37.882 38.000 0.011 0.000 1.065 455 I HN 0.215 nan 8.210 nan 0.000 0.418 456 K N 0.415 120.818 120.400 0.005 0.000 2.155 456 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 456 K C 2.041 178.641 176.600 -0.000 0.000 1.052 456 K CA 0.948 57.235 56.287 0.001 0.000 0.948 456 K CB -0.020 32.478 32.500 -0.003 0.000 0.728 456 K HN 0.261 nan 8.250 nan 0.000 0.448 457 L N 0.700 121.924 121.223 0.001 0.000 2.005 457 L HA -0.176 4.163 4.340 -0.000 0.000 0.207 457 L C 2.639 179.512 176.870 0.004 0.000 1.072 457 L CA 1.181 56.022 54.840 0.001 0.000 0.744 457 L CB -0.690 41.372 42.059 0.005 0.000 0.895 457 L HN 0.197 nan 8.230 nan 0.000 0.433 458 A N 0.628 123.452 122.820 0.007 0.000 1.884 458 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 458 A C 2.189 179.776 177.584 0.004 0.000 1.197 458 A CA 2.326 54.367 52.037 0.007 0.000 0.637 458 A CB -0.790 18.215 19.000 0.008 0.000 0.827 458 A HN 0.568 nan 8.150 nan 0.000 0.450 459 E N -0.404 119.798 120.200 0.003 0.000 2.130 459 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 459 E C 1.776 178.377 176.600 0.001 0.000 0.998 459 E CA 1.655 58.056 56.400 0.002 0.000 0.806 459 E CB -0.635 29.065 29.700 0.001 0.000 0.738 459 E HN 0.443 nan 8.360 nan 0.000 0.459 460 G N -0.576 108.224 108.800 -0.000 0.000 2.623 460 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 460 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 460 G C 1.301 176.201 174.900 -0.000 0.000 1.138 460 G CA 0.293 45.392 45.100 -0.001 0.000 0.794 460 G HN 0.269 nan 8.290 nan 0.000 0.535 461 Q N -0.694 119.107 119.800 0.001 0.000 2.384 461 Q HA 0.242 4.582 4.340 -0.000 0.000 0.207 461 Q C 1.490 177.491 176.000 0.002 0.000 0.904 461 Q CA 0.229 56.033 55.803 0.002 0.000 0.933 461 Q CB 0.638 29.378 28.738 0.003 0.000 1.077 461 Q HN 0.404 nan 8.270 nan 0.000 0.522 462 G N 2.607 111.408 108.800 0.002 0.000 2.246 462 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.273 462 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.273 462 G C -0.159 174.743 174.900 0.003 0.000 1.055 462 G CA 0.439 45.541 45.100 0.002 0.000 0.851 462 G HN 0.269 nan 8.290 nan 0.000 0.500 463 R N 0.874 121.376 120.500 0.004 0.000 2.349 463 R HA 0.521 4.861 4.340 -0.000 0.000 0.299 463 R C -1.690 174.613 176.300 0.005 0.000 1.027 463 R CA -1.637 54.466 56.100 0.005 0.000 0.958 463 R CB 0.937 31.241 30.300 0.006 0.000 1.047 463 R HN 0.144 nan 8.270 nan 0.000 0.468 464 P HA -0.063 nan 4.420 nan 0.000 0.266 464 P C 0.363 177.667 177.300 0.006 0.000 1.195 464 P CA 0.140 63.243 63.100 0.005 0.000 0.768 464 P CB 0.787 32.490 31.700 0.005 0.000 0.838 465 L N 1.693 122.919 121.223 0.006 0.000 2.022 465 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 465 L C 1.336 178.210 176.870 0.007 0.000 1.076 465 L CA 1.147 55.991 54.840 0.007 0.000 0.749 465 L CB -0.523 41.540 42.059 0.006 0.000 0.903 465 L HN 0.307 nan 8.230 nan 0.000 0.439 466 L N -0.301 120.925 121.223 0.006 0.000 2.387 466 L HA 0.287 4.627 4.340 -0.000 0.000 0.266 466 L C -0.304 176.569 176.870 0.005 0.000 1.059 466 L CA -0.761 54.082 54.840 0.006 0.000 0.801 466 L CB 0.483 42.544 42.059 0.005 0.000 1.223 466 L HN 0.100 nan 8.230 nan 0.000 0.456 467 N N 0.195 118.898 118.700 0.005 0.000 2.509 467 N HA 0.507 5.247 4.740 -0.000 0.000 0.287 467 N C -0.488 175.024 175.510 0.003 0.000 1.121 467 N CA -0.056 52.996 53.050 0.004 0.000 0.977 467 N CB 1.679 40.168 38.487 0.004 0.000 1.167 467 N HN 0.746 nan 8.380 nan 0.000 0.476 468 S N 0.000 115.702 115.700 0.003 0.000 2.498 468 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 468 S CA 0.000 58.202 58.200 0.002 0.000 1.107 468 S CB 0.000 63.201 63.200 0.002 0.000 0.593 468 S HN 0.000 nan 8.310 nan 0.000 0.517