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 3d5f_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGX XXXXXPFVIH DIETLWQAEK DATA SEQUENCE GLVWXXXXXX LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDM 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 177.009 176.870 0.232 0.000 1.165 211 L CA 0.000 54.933 54.840 0.156 0.000 0.813 211 L CB 0.000 42.112 42.059 0.088 0.000 0.961 212 K N 0.393 120.880 120.400 0.145 0.000 2.217 212 K HA 0.097 4.417 4.320 0.000 0.000 0.202 212 K C 1.595 178.294 176.600 0.166 0.000 1.051 212 K CA 1.351 57.732 56.287 0.156 0.000 0.952 212 K CB 0.158 32.714 32.500 0.093 0.000 0.736 212 K HN 0.385 nan 8.250 nan 0.000 0.453 213 A N 0.357 123.276 122.820 0.165 0.000 1.935 213 A HA -0.045 4.276 4.320 0.000 0.000 0.214 213 A C 1.871 179.592 177.584 0.229 0.000 1.178 213 A CA 0.608 52.746 52.037 0.169 0.000 0.640 213 A CB -0.604 18.480 19.000 0.141 0.000 0.825 213 A HN 0.496 nan 8.150 nan 0.000 0.447 214 F N 0.575 120.580 119.950 0.091 0.000 2.186 214 F HA -0.100 4.427 4.527 0.001 0.000 0.299 214 F C 2.516 178.388 175.800 0.120 0.000 1.090 214 F CA 1.738 59.787 58.000 0.081 0.000 1.307 214 F CB -0.165 38.858 39.000 0.039 0.000 1.019 214 F HN 0.215 nan 8.300 nan 0.000 0.489 215 S N 0.048 115.854 115.700 0.178 0.000 2.383 215 S HA -0.207 4.263 4.470 0.000 0.000 0.227 215 S C 2.174 176.785 174.600 0.018 0.000 1.026 215 S CA 1.440 59.660 58.200 0.033 0.000 0.981 215 S CB -0.446 62.802 63.200 0.081 0.000 0.818 215 S HN 0.541 nan 8.310 nan 0.000 0.472 216 K N -0.260 120.205 120.400 0.109 0.000 2.103 216 K HA -0.130 4.190 4.320 0.000 0.000 0.204 216 K C 2.223 178.913 176.600 0.150 0.000 1.052 216 K CA 1.122 57.508 56.287 0.166 0.000 0.945 216 K CB -0.379 32.214 32.500 0.156 0.000 0.722 216 K HN 0.440 nan 8.250 nan 0.000 0.443 217 H N 1.153 120.222 119.070 -0.001 0.000 2.321 217 H HA -0.084 4.472 4.556 0.000 0.000 0.300 217 H C 1.998 177.291 175.328 -0.057 0.000 1.087 217 H CA 1.897 57.920 56.048 -0.042 0.000 1.319 217 H CB -0.050 29.663 29.762 -0.082 0.000 1.379 217 H HN 0.216 nan 8.280 nan 0.000 0.501 218 I N 0.146 120.742 120.570 0.043 0.000 2.286 218 I HA -0.309 3.861 4.170 0.000 0.000 0.248 218 I C 2.405 178.707 176.117 0.309 0.000 1.115 218 I CA 1.071 62.413 61.300 0.071 0.000 1.392 218 I CB -0.459 37.468 38.000 -0.122 0.000 1.065 218 I HN 0.229 nan 8.210 nan 0.000 0.418 219 Y N 2.436 122.771 120.300 0.059 0.000 2.181 219 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 219 Y C 2.349 178.336 175.900 0.146 0.000 1.146 219 Y CA 1.391 59.529 58.100 0.062 0.000 1.164 219 Y CB -0.598 37.855 38.460 -0.011 0.000 0.982 219 Y HN 0.218 nan 8.280 nan 0.000 0.515 220 N N 0.369 119.079 118.700 0.018 0.000 2.244 220 N HA -0.117 4.623 4.740 0.000 0.000 0.183 220 N C 1.997 177.506 175.510 -0.002 0.000 1.016 220 N CA 1.322 54.302 53.050 -0.116 0.000 0.866 220 N CB -0.617 37.771 38.487 -0.164 0.000 0.980 220 N HN 0.458 nan 8.380 nan 0.000 0.430 221 A N 0.184 123.082 122.820 0.129 0.000 1.930 221 A HA -0.166 4.155 4.320 0.000 0.000 0.217 221 A C 2.125 179.917 177.584 0.347 0.000 1.175 221 A CA 0.919 53.084 52.037 0.214 0.000 0.627 221 A CB -0.797 18.350 19.000 0.244 0.000 0.815 221 A HN 0.410 nan 8.150 nan 0.000 0.443 222 Y N -0.172 120.296 120.300 0.281 0.000 2.163 222 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 222 Y C 1.896 177.857 175.900 0.101 0.000 1.136 222 Y CA 1.576 59.736 58.100 0.100 0.000 1.147 222 Y CB -0.271 38.270 38.460 0.135 0.000 0.987 222 Y HN 0.181 nan 8.280 nan 0.000 0.509 223 L N 1.274 122.633 121.223 0.225 0.000 2.131 223 L HA -0.188 4.152 4.340 0.000 0.000 0.210 223 L C 2.419 179.256 176.870 -0.054 0.000 1.092 223 L CA 2.026 56.886 54.840 0.033 0.000 0.759 223 L CB -1.068 40.895 42.059 -0.161 0.000 0.903 223 L HN 0.356 nan 8.230 nan 0.000 0.435 224 K N -1.273 119.086 120.400 -0.069 0.000 2.186 224 K HA -0.042 4.278 4.320 0.000 0.000 0.202 224 K C 1.428 177.939 176.600 -0.148 0.000 1.052 224 K CA 0.882 57.113 56.287 -0.094 0.000 0.965 224 K CB 0.125 32.578 32.500 -0.079 0.000 0.746 224 K HN 0.319 nan 8.250 nan 0.000 0.457 225 N N -0.270 118.277 118.700 -0.255 0.000 2.299 225 N HA 0.038 4.778 4.740 0.000 0.000 0.187 225 N C -0.782 174.350 175.510 -0.630 0.000 1.099 225 N CA 0.291 53.077 53.050 -0.440 0.000 0.867 225 N CB 0.474 38.648 38.487 -0.522 0.000 0.974 225 N HN 0.007 nan 8.380 nan 0.000 0.477 226 F N 1.003 120.798 119.950 -0.258 0.000 2.427 226 F HA 0.340 4.867 4.527 0.000 0.000 0.346 226 F C 1.455 177.133 175.800 -0.202 0.000 1.120 226 F CA -1.155 56.666 58.000 -0.298 0.000 1.033 226 F CB 1.010 39.676 39.000 -0.556 0.000 1.126 226 F HN -0.184 nan 8.300 nan 0.000 0.462 227 N N 2.204 120.935 118.700 0.052 0.000 2.550 227 N HA -0.060 4.680 4.740 0.000 0.000 0.186 227 N C -0.337 175.183 175.510 0.017 0.000 1.110 227 N CA 0.591 53.651 53.050 0.017 0.000 0.912 227 N CB 0.162 38.657 38.487 0.014 0.000 0.968 227 N HN 0.531 nan 8.380 nan 0.000 0.448 228 M N 0.470 120.078 119.600 0.014 0.000 2.183 228 M HA 0.176 4.656 4.480 0.000 0.000 0.277 228 M C -0.864 175.409 176.300 -0.045 0.000 0.995 228 M CA -0.501 54.796 55.300 -0.005 0.000 0.969 228 M CB 1.410 34.011 32.600 0.001 0.000 1.659 228 M HN -0.053 nan 8.290 nan 0.000 0.462 229 T N 0.580 115.137 114.554 0.005 0.000 2.952 229 T HA 0.473 4.823 4.350 0.000 0.000 0.286 229 T C 0.753 175.503 174.700 0.083 0.000 1.024 229 T CA -0.757 61.379 62.100 0.059 0.000 1.029 229 T CB 1.663 70.630 68.868 0.165 0.000 1.094 229 T HN 0.844 nan 8.240 nan 0.000 0.515 230 K N 0.544 121.020 120.400 0.126 0.000 2.097 230 K HA -0.111 4.209 4.320 0.000 0.000 0.206 230 K C 2.202 178.852 176.600 0.084 0.000 1.049 230 K CA 1.211 57.556 56.287 0.097 0.000 0.933 230 K CB -0.168 32.392 32.500 0.100 0.000 0.717 230 K HN 0.700 nan 8.250 nan 0.000 0.442 231 K N 1.302 121.763 120.400 0.101 0.000 2.020 231 K HA -0.259 4.061 4.320 0.000 0.000 0.212 231 K C 2.137 178.773 176.600 0.061 0.000 1.050 231 K CA 2.017 58.353 56.287 0.081 0.000 0.929 231 K CB -0.123 32.437 32.500 0.099 0.000 0.714 231 K HN 0.049 nan 8.250 nan 0.000 0.443 232 K N 0.036 120.473 120.400 0.062 0.000 1.978 232 K HA -0.194 4.126 4.320 0.000 0.000 0.214 232 K C 2.056 178.681 176.600 0.042 0.000 1.049 232 K CA 1.548 57.862 56.287 0.045 0.000 0.939 232 K CB -0.408 32.117 32.500 0.041 0.000 0.721 232 K HN 0.256 nan 8.250 nan 0.000 0.441 233 A N 1.929 124.778 122.820 0.049 0.000 1.894 233 A HA -0.279 4.041 4.320 0.000 0.000 0.220 233 A C 2.118 179.731 177.584 0.049 0.000 1.237 233 A CA 2.207 54.278 52.037 0.056 0.000 0.660 233 A CB -0.809 18.231 19.000 0.066 0.000 0.835 233 A HN 0.351 nan 8.150 nan 0.000 0.461 234 R N 0.071 120.598 120.500 0.046 0.000 2.120 234 R HA -0.102 4.238 4.340 0.000 0.000 0.234 234 R C 2.651 178.961 176.300 0.017 0.000 1.123 234 R CA 1.659 57.779 56.100 0.033 0.000 0.975 234 R CB -1.259 29.059 30.300 0.031 0.000 0.866 234 R HN 0.825 nan 8.270 nan 0.000 0.446 235 S N 0.397 116.108 115.700 0.019 0.000 2.357 235 S HA -0.030 4.440 4.470 0.000 0.000 0.221 235 S C 2.199 176.797 174.600 -0.002 0.000 1.031 235 S CA 0.649 58.854 58.200 0.008 0.000 0.982 235 S CB -0.410 62.798 63.200 0.014 0.000 0.853 235 S HN 0.191 nan 8.310 nan 0.000 0.458 236 I N 1.717 122.289 120.570 0.003 0.000 2.163 236 I HA -0.114 4.056 4.170 0.000 0.000 0.243 236 I C 1.756 177.850 176.117 -0.038 0.000 1.085 236 I CA 1.273 62.568 61.300 -0.008 0.000 1.347 236 I CB -0.424 37.582 38.000 0.009 0.000 1.044 236 I HN 0.290 nan 8.210 nan 0.000 0.408 237 L N 0.956 122.158 121.223 -0.035 0.000 2.786 237 L HA -0.015 4.326 4.340 0.000 0.000 0.250 237 L C 0.125 176.948 176.870 -0.078 0.000 1.151 237 L CA 0.072 54.860 54.840 -0.087 0.000 0.910 237 L CB -1.424 40.613 42.059 -0.037 0.000 1.082 237 L HN 0.278 nan 8.230 nan 0.000 0.433 238 T N 0.505 115.026 114.554 -0.054 0.000 2.039 238 T HA -0.088 4.262 4.350 0.000 0.000 0.569 238 T C 0.349 175.030 174.700 -0.032 0.000 0.886 238 T CA 0.567 62.642 62.100 -0.043 0.000 3.026 238 T CB -0.746 68.088 68.868 -0.057 0.000 1.790 238 T HN 0.747 nan 8.240 nan 0.000 0.418 247 F N 3.020 122.975 119.950 0.008 0.000 2.506 247 F HA 0.271 4.798 4.527 0.001 0.000 0.371 247 F C 0.242 176.094 175.800 0.087 0.000 1.078 247 F CA -0.277 57.738 58.000 0.026 0.000 1.195 247 F CB 0.840 39.831 39.000 -0.015 0.000 1.099 247 F HN 0.129 nan 8.300 nan 0.000 0.548 248 V N 8.658 128.278 119.914 -0.490 0.000 2.446 248 V HA 0.050 4.171 4.120 0.000 0.000 0.276 248 V C 0.465 176.249 176.094 -0.518 0.000 1.030 248 V CA -0.038 62.078 62.300 -0.307 0.000 1.033 248 V CB 0.097 31.824 31.823 -0.160 0.000 0.993 248 V HN 0.501 nan 8.190 nan 0.000 0.477 249 I N 6.449 126.887 120.570 -0.221 0.000 2.307 249 I HA 0.348 4.518 4.170 0.000 0.000 0.289 249 I C 0.767 176.750 176.117 -0.222 0.000 1.021 249 I CA -0.203 60.968 61.300 -0.216 0.000 1.224 249 I CB 0.677 38.658 38.000 -0.031 0.000 1.376 249 I HN 0.923 nan 8.210 nan 0.000 0.470 250 H N 2.131 120.923 119.070 -0.463 0.000 3.535 250 H HA 0.357 4.913 4.556 0.000 0.000 0.260 250 H C -0.717 174.186 175.328 -0.708 0.000 1.173 250 H CA -0.561 55.226 56.048 -0.435 0.000 1.168 250 H CB 0.403 30.069 29.762 -0.161 0.000 1.568 250 H HN 0.546 nan 8.280 nan 0.000 0.602 251 D N -0.722 118.923 120.400 -1.258 0.000 2.759 251 D HA 0.180 4.820 4.640 0.000 0.000 0.321 251 D C 0.828 176.814 176.300 -0.523 0.000 1.267 251 D CA -0.827 52.719 54.000 -0.756 0.000 0.933 251 D CB 0.423 40.976 40.800 -0.412 0.000 1.431 251 D HN 0.015 nan 8.370 nan 0.000 0.504 252 I N -0.311 120.219 120.570 -0.067 0.000 2.226 252 I HA -0.197 3.973 4.170 0.000 0.000 0.245 252 I C 2.281 178.427 176.117 0.048 0.000 1.100 252 I CA 1.198 62.542 61.300 0.074 0.000 1.374 252 I CB -0.191 37.877 38.000 0.113 0.000 1.057 252 I HN 0.496 nan 8.210 nan 0.000 0.413 253 E N 1.023 121.216 120.200 -0.012 0.000 2.023 253 E HA -0.266 4.085 4.350 0.000 0.000 0.196 253 E C 2.254 178.955 176.600 0.169 0.000 1.003 253 E CA 2.626 59.067 56.400 0.067 0.000 0.809 253 E CB -0.224 29.484 29.700 0.013 0.000 0.755 253 E HN 0.570 nan 8.360 nan 0.000 0.449 254 T N -0.186 114.374 114.554 0.010 0.000 2.788 254 T HA -0.161 4.190 4.350 0.000 0.000 0.268 254 T C 2.227 177.090 174.700 0.272 0.000 1.044 254 T CA 1.389 63.581 62.100 0.153 0.000 1.139 254 T CB -0.552 68.210 68.868 -0.176 0.000 0.867 254 T HN 0.214 nan 8.240 nan 0.000 0.454 255 L N -1.190 120.102 121.223 0.115 0.000 2.093 255 L HA 0.123 4.463 4.340 0.000 0.000 0.208 255 L C 2.468 179.513 176.870 0.292 0.000 1.085 255 L CA 1.356 56.337 54.840 0.235 0.000 0.755 255 L CB -0.385 41.815 42.059 0.235 0.000 0.904 255 L HN 0.472 nan 8.230 nan 0.000 0.435 256 W N 0.542 121.886 121.300 0.073 0.000 2.388 256 W HA -0.193 4.467 4.660 -0.000 0.000 0.294 256 W C 2.463 179.007 176.519 0.042 0.000 1.212 256 W CA 1.487 58.841 57.345 0.015 0.000 1.271 256 W CB -0.075 29.363 29.460 -0.037 0.000 1.126 256 W HN 0.195 nan 8.180 nan 0.000 0.535 257 Q N 0.553 120.435 119.800 0.136 0.000 2.119 257 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 257 Q C 2.285 178.151 176.000 -0.224 0.000 0.972 257 Q CA 2.449 58.193 55.803 -0.099 0.000 0.847 257 Q CB -0.747 28.075 28.738 0.139 0.000 0.903 257 Q HN 0.281 nan 8.270 nan 0.000 0.433 258 A N 0.193 123.035 122.820 0.036 0.000 1.897 258 A HA -0.129 4.192 4.320 0.000 0.000 0.215 258 A C 1.898 179.559 177.584 0.128 0.000 1.181 258 A CA 1.339 53.413 52.037 0.063 0.000 0.620 258 A CB -0.463 18.739 19.000 0.337 0.000 0.821 258 A HN 0.287 nan 8.150 nan 0.000 0.443 259 E N 0.363 120.674 120.200 0.185 0.000 2.209 259 E HA -0.176 4.174 4.350 0.000 0.000 0.196 259 E C 1.859 178.435 176.600 -0.040 0.000 0.993 259 E CA 1.186 57.692 56.400 0.176 0.000 0.819 259 E CB -0.197 29.531 29.700 0.048 0.000 0.745 259 E HN 0.651 nan 8.360 nan 0.000 0.477 260 K N -1.178 119.058 120.400 -0.273 0.000 2.076 260 K HA -0.010 4.310 4.320 0.000 0.000 0.204 260 K C 1.791 178.274 176.600 -0.195 0.000 1.051 260 K CA 1.157 57.245 56.287 -0.330 0.000 0.949 260 K CB 0.316 32.451 32.500 -0.608 0.000 0.726 260 K HN 0.173 nan 8.250 nan 0.000 0.443 261 G N -0.216 108.467 108.800 -0.195 0.000 4.032 261 G HA2 -0.060 3.901 3.960 0.000 0.000 0.209 261 G HA3 -0.060 3.901 3.960 0.000 0.000 0.209 261 G C 1.104 175.895 174.900 -0.182 0.000 1.510 261 G CA -0.288 44.719 45.100 -0.154 0.000 0.955 261 G HN 0.024 nan 8.290 nan 0.000 0.583 262 L N 0.773 121.819 121.223 -0.296 0.000 2.123 262 L HA -0.190 4.150 4.340 0.000 0.000 0.217 262 L C 2.333 179.054 176.870 -0.249 0.000 1.081 262 L CA 1.613 56.239 54.840 -0.357 0.000 0.772 262 L CB -0.815 40.773 42.059 -0.784 0.000 0.890 262 L HN 0.256 nan 8.230 nan 0.000 0.437 263 V N -3.827 115.950 119.914 -0.229 0.000 3.430 263 V HA 0.146 4.266 4.120 0.000 0.000 0.211 263 V C 0.824 176.762 176.094 -0.261 0.000 1.173 263 V CA -0.064 62.069 62.300 -0.279 0.000 1.310 263 V CB -0.027 31.575 31.823 -0.370 0.000 1.361 263 V HN 0.203 nan 8.190 nan 0.000 0.512 272 P HA 0.181 nan 4.420 nan 0.000 0.269 272 P C -2.506 174.803 177.300 0.014 0.000 1.217 272 P CA -0.556 62.437 63.100 -0.180 0.000 0.783 272 P CB -0.733 30.731 31.700 -0.394 0.000 0.898 273 P HA -0.127 nan 4.420 nan 0.000 0.266 273 P C 0.356 177.805 177.300 0.249 0.000 1.180 273 P CA 0.304 63.488 63.100 0.140 0.000 0.765 273 P CB 0.433 32.195 31.700 0.103 0.000 0.806 274 Y N 2.543 122.925 120.300 0.137 0.000 2.156 274 Y HA -0.154 4.397 4.550 0.001 0.000 0.403 274 Y C 2.053 178.043 175.900 0.151 0.000 1.239 274 Y CA 1.069 59.266 58.100 0.162 0.000 1.824 274 Y CB 0.301 38.811 38.460 0.083 0.000 1.526 274 Y HN 0.501 nan 8.280 nan 0.000 0.750 275 K N -1.351 118.716 120.400 -0.555 0.000 1.730 275 K HA 0.006 4.326 4.320 0.000 0.000 0.106 275 K C -1.539 174.747 176.600 -0.523 0.000 2.380 275 K CA 0.601 56.680 56.287 -0.347 0.000 1.129 275 K CB 0.195 32.612 32.500 -0.138 0.000 2.650 275 K HN 0.746 nan 8.250 nan 0.000 0.393 276 E N -0.223 119.449 120.200 -0.880 0.000 2.389 276 E HA 0.091 4.441 4.350 0.000 0.000 0.281 276 E C 0.048 176.441 176.600 -0.346 0.000 1.111 276 E CA -0.528 55.587 56.400 -0.476 0.000 0.869 276 E CB 0.610 30.190 29.700 -0.200 0.000 1.259 276 E HN -0.054 nan 8.360 nan 0.000 0.434 277 I N 1.740 122.291 120.570 -0.032 0.000 2.118 277 I HA -0.264 3.907 4.170 0.000 0.000 0.241 277 I C 1.930 178.038 176.117 -0.014 0.000 1.070 277 I CA 2.389 63.760 61.300 0.118 0.000 1.327 277 I CB -0.362 37.757 38.000 0.198 0.000 1.034 277 I HN 0.651 nan 8.210 nan 0.000 0.405 278 S N -0.462 115.163 115.700 -0.124 0.000 2.382 278 S HA -0.129 4.341 4.470 0.000 0.000 0.228 278 S C 2.026 176.202 174.600 -0.707 0.000 1.027 278 S CA 1.500 59.540 58.200 -0.267 0.000 0.991 278 S CB -0.437 62.736 63.200 -0.046 0.000 0.823 278 S HN 0.388 nan 8.310 nan 0.000 0.469 279 V N 0.914 120.429 119.914 -0.665 0.000 2.591 279 V HA -0.092 4.029 4.120 0.000 0.000 0.249 279 V C 2.136 177.784 176.094 -0.745 0.000 1.053 279 V CA 1.671 63.437 62.300 -0.890 0.000 1.068 279 V CB -0.618 30.853 31.823 -0.586 0.000 0.689 279 V HN 0.535 nan 8.190 nan 0.000 0.462 280 H N -0.111 118.699 119.070 -0.433 0.000 2.428 280 H HA -0.062 4.495 4.556 0.000 0.000 0.296 280 H C 1.942 177.233 175.328 -0.062 0.000 1.062 280 H CA 1.716 57.684 56.048 -0.133 0.000 1.350 280 H CB 0.070 29.917 29.762 0.141 0.000 1.403 280 H HN 0.195 nan 8.280 nan 0.000 0.533 281 V N 0.281 120.126 119.914 -0.114 0.000 2.667 281 V HA -0.149 3.971 4.120 0.000 0.000 0.252 281 V C 2.107 178.158 176.094 -0.073 0.000 1.065 281 V CA 1.430 63.700 62.300 -0.050 0.000 1.083 281 V CB -0.774 31.065 31.823 0.026 0.000 0.692 281 V HN 0.412 nan 8.190 nan 0.000 0.468 282 F N 0.410 120.115 119.950 -0.408 0.000 2.146 282 F HA -0.135 4.392 4.527 0.000 0.000 0.298 282 F C 2.216 177.940 175.800 -0.127 0.000 1.096 282 F CA 1.393 59.201 58.000 -0.320 0.000 1.275 282 F CB -0.437 38.170 39.000 -0.656 0.000 1.008 282 F HN 0.184 nan 8.300 nan 0.000 0.480 283 Y N 0.592 120.740 120.300 -0.253 0.000 2.274 283 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 283 Y C 2.546 178.261 175.900 -0.309 0.000 1.145 283 Y CA 0.953 58.858 58.100 -0.325 0.000 1.203 283 Y CB -0.909 37.401 38.460 -0.250 0.000 0.984 283 Y HN -0.007 nan 8.280 nan 0.000 0.533 284 R N -0.961 119.447 120.500 -0.154 0.000 2.115 284 R HA -0.100 4.240 4.340 0.000 0.000 0.226 284 R C 2.289 178.559 176.300 -0.050 0.000 1.100 284 R CA 1.056 57.061 56.100 -0.158 0.000 0.980 284 R CB -1.285 28.920 30.300 -0.157 0.000 0.875 284 R HN 0.354 nan 8.270 nan 0.000 0.445 285 C N 0.870 120.152 119.300 -0.029 0.000 2.432 285 C HA -0.092 4.368 4.460 0.000 0.000 0.277 285 C C 2.690 177.665 174.990 -0.026 0.000 1.249 285 C CA 0.629 59.664 59.018 0.028 0.000 1.725 285 C CB -0.812 26.990 27.740 0.102 0.000 2.028 285 C HN 0.520 nan 8.230 nan 0.000 0.477 286 Q N -0.425 119.297 119.800 -0.131 0.000 2.061 286 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 286 Q C 2.411 178.338 176.000 -0.122 0.000 0.984 286 Q CA 2.072 57.795 55.803 -0.133 0.000 0.846 286 Q CB -0.467 28.158 28.738 -0.188 0.000 0.902 286 Q HN 0.732 nan 8.270 nan 0.000 0.421 287 C N 0.222 119.456 119.300 -0.111 0.000 2.413 287 C HA -0.151 4.309 4.460 0.000 0.000 0.276 287 C C 2.874 177.819 174.990 -0.076 0.000 1.236 287 C CA 1.346 60.300 59.018 -0.107 0.000 1.735 287 C CB -1.157 26.519 27.740 -0.106 0.000 2.031 287 C HN 0.594 nan 8.230 nan 0.000 0.474 288 T N 0.872 115.408 114.554 -0.030 0.000 2.684 288 T HA -0.204 4.146 4.350 0.000 0.000 0.267 288 T C 1.937 176.616 174.700 -0.035 0.000 1.036 288 T CA 2.466 64.570 62.100 0.007 0.000 1.148 288 T CB -0.715 68.188 68.868 0.058 0.000 0.863 288 T HN 0.841 nan 8.240 nan 0.000 0.436 289 T N 0.674 115.196 114.554 -0.054 0.000 2.777 289 T HA -0.062 4.288 4.350 0.000 0.000 0.266 289 T C 2.061 176.664 174.700 -0.162 0.000 1.040 289 T CA 1.075 63.110 62.100 -0.107 0.000 1.141 289 T CB -0.957 67.871 68.868 -0.068 0.000 0.868 289 T HN 0.170 nan 8.240 nan 0.000 0.444 290 V N 2.060 121.862 119.914 -0.187 0.000 2.343 290 V HA -0.122 3.999 4.120 0.000 0.000 0.247 290 V C 2.898 178.890 176.094 -0.170 0.000 1.051 290 V CA 2.339 64.486 62.300 -0.254 0.000 1.036 290 V CB -0.833 30.701 31.823 -0.480 0.000 0.654 290 V HN 0.550 nan 8.190 nan 0.000 0.451 291 E N 0.338 120.465 120.200 -0.122 0.000 2.110 291 E HA -0.189 4.161 4.350 0.000 0.000 0.193 291 E C 2.110 178.680 176.600 -0.049 0.000 0.988 291 E CA 2.064 58.423 56.400 -0.068 0.000 0.804 291 E CB -0.471 29.210 29.700 -0.031 0.000 0.745 291 E HN 0.579 nan 8.360 nan 0.000 0.458 292 T N -0.422 114.098 114.554 -0.056 0.000 2.951 292 T HA -0.027 4.323 4.350 0.000 0.000 0.268 292 T C 1.797 176.473 174.700 -0.039 0.000 1.073 292 T CA 0.942 63.027 62.100 -0.025 0.000 1.134 292 T CB -0.098 68.734 68.868 -0.060 0.000 0.884 292 T HN 0.004 nan 8.240 nan 0.000 0.479 293 V N 1.747 121.599 119.914 -0.102 0.000 2.427 293 V HA -0.141 3.979 4.120 0.000 0.000 0.248 293 V C 2.563 178.616 176.094 -0.068 0.000 1.051 293 V CA 1.494 63.729 62.300 -0.109 0.000 1.048 293 V CB -0.502 31.229 31.823 -0.152 0.000 0.666 293 V HN 0.419 nan 8.190 nan 0.000 0.456 294 R N -0.011 120.449 120.500 -0.067 0.000 2.096 294 R HA -0.150 4.190 4.340 0.000 0.000 0.235 294 R C 2.195 178.451 176.300 -0.073 0.000 1.127 294 R CA 1.550 57.614 56.100 -0.059 0.000 0.968 294 R CB -0.276 29.992 30.300 -0.054 0.000 0.861 294 R HN 0.614 nan 8.270 nan 0.000 0.440 295 E N 0.680 120.839 120.200 -0.068 0.000 2.152 295 E HA -0.108 4.242 4.350 0.000 0.000 0.192 295 E C 1.952 178.438 176.600 -0.190 0.000 0.983 295 E CA 0.710 57.015 56.400 -0.159 0.000 0.818 295 E CB 0.020 29.668 29.700 -0.086 0.000 0.758 295 E HN 0.277 nan 8.360 nan 0.000 0.467 296 L N 0.517 121.748 121.223 0.013 0.000 2.217 296 L HA -0.093 4.247 4.340 0.000 0.000 0.211 296 L C 2.396 179.263 176.870 -0.005 0.000 1.107 296 L CA 0.887 55.796 54.840 0.115 0.000 0.783 296 L CB -0.119 42.012 42.059 0.119 0.000 0.919 296 L HN 0.095 nan 8.230 nan 0.000 0.442 297 T N -1.105 113.412 114.554 -0.062 0.000 2.812 297 T HA -0.111 4.239 4.350 0.000 0.000 0.264 297 T C 1.758 176.380 174.700 -0.129 0.000 1.042 297 T CA 0.974 63.019 62.100 -0.091 0.000 1.140 297 T CB -0.012 68.829 68.868 -0.044 0.000 0.870 297 T HN 0.213 nan 8.240 nan 0.000 0.445 298 E N 0.699 120.827 120.200 -0.120 0.000 2.152 298 E HA 0.002 4.353 4.350 0.000 0.000 0.192 298 E C 1.792 178.310 176.600 -0.135 0.000 0.983 298 E CA 0.495 56.819 56.400 -0.127 0.000 0.818 298 E CB -0.418 29.198 29.700 -0.139 0.000 0.758 298 E HN 0.491 nan 8.360 nan 0.000 0.467 299 F N 1.717 121.466 119.950 -0.335 0.000 2.113 299 F HA -0.089 4.439 4.527 0.000 0.000 0.297 299 F C 2.168 177.817 175.800 -0.252 0.000 1.103 299 F CA 1.443 59.260 58.000 -0.304 0.000 1.248 299 F CB -0.599 38.215 39.000 -0.309 0.000 0.999 299 F HN -0.024 nan 8.300 nan 0.000 0.475 300 A N 0.345 122.811 122.820 -0.589 0.000 1.902 300 A HA -0.205 4.115 4.320 0.000 0.000 0.217 300 A C 2.248 179.342 177.584 -0.817 0.000 1.181 300 A CA 1.853 53.261 52.037 -1.048 0.000 0.623 300 A CB -0.783 17.288 19.000 -1.547 0.000 0.818 300 A HN 0.454 nan 8.150 nan 0.000 0.443 301 K N 0.186 120.312 120.400 -0.457 0.000 2.280 301 K HA -0.028 4.292 4.320 0.000 0.000 0.202 301 K C 1.526 178.077 176.600 -0.081 0.000 1.047 301 K CA 1.247 57.469 56.287 -0.110 0.000 0.942 301 K CB -0.078 32.403 32.500 -0.031 0.000 0.739 301 K HN 0.372 nan 8.250 nan 0.000 0.457 302 S N 0.549 116.155 115.700 -0.157 0.000 2.701 302 S HA 0.150 4.621 4.470 0.000 0.000 0.220 302 S C 0.311 174.874 174.600 -0.062 0.000 0.954 302 S CA 0.238 58.394 58.200 -0.073 0.000 0.936 302 S CB 0.010 63.179 63.200 -0.052 0.000 0.777 302 S HN 0.162 nan 8.310 nan 0.000 0.518 303 I N 2.214 122.697 120.570 -0.145 0.000 2.388 303 I HA 0.221 4.391 4.170 0.000 0.000 0.281 303 I C -1.899 174.217 176.117 -0.002 0.000 1.046 303 I CA -2.361 58.862 61.300 -0.129 0.000 1.187 303 I CB 1.737 39.589 38.000 -0.246 0.000 1.351 303 I HN -0.089 nan 8.210 nan 0.000 0.472 304 P HA -0.329 nan 4.420 nan 0.000 0.225 304 P C 1.668 178.989 177.300 0.035 0.000 1.154 304 P CA 2.072 65.173 63.100 0.002 0.000 0.933 304 P CB 0.105 31.771 31.700 -0.057 0.000 0.790 305 S N -1.689 114.049 115.700 0.063 0.000 2.368 305 S HA -0.225 4.245 4.470 0.000 0.000 0.225 305 S C 1.891 176.531 174.600 0.067 0.000 1.030 305 S CA 1.287 59.524 58.200 0.061 0.000 0.999 305 S CB -1.849 61.410 63.200 0.098 0.000 0.844 305 S HN 0.117 nan 8.310 nan 0.000 0.459 306 F N 2.958 122.885 119.950 -0.038 0.000 2.171 306 F HA -0.024 4.503 4.527 0.000 0.000 0.300 306 F C 2.280 178.047 175.800 -0.056 0.000 1.090 306 F CA 1.346 59.318 58.000 -0.048 0.000 1.293 306 F CB -0.618 38.339 39.000 -0.071 0.000 1.013 306 F HN 0.167 nan 8.300 nan 0.000 0.486 307 S N -0.528 115.289 115.700 0.195 0.000 2.474 307 S HA -0.121 4.350 4.470 0.000 0.000 0.235 307 S C 2.047 176.602 174.600 -0.075 0.000 0.997 307 S CA 1.034 59.285 58.200 0.084 0.000 0.949 307 S CB -0.345 62.909 63.200 0.090 0.000 0.766 307 S HN 0.416 nan 8.310 nan 0.000 0.517 308 S N 1.473 117.108 115.700 -0.108 0.000 2.387 308 S HA 0.142 4.612 4.470 0.000 0.000 0.226 308 S C 0.787 175.210 174.600 -0.294 0.000 1.026 308 S CA 0.336 58.431 58.200 -0.175 0.000 0.972 308 S CB -0.326 62.796 63.200 -0.130 0.000 0.814 308 S HN 0.392 nan 8.310 nan 0.000 0.477 309 L N 1.499 122.545 121.223 -0.294 0.000 2.499 309 L HA 0.126 4.466 4.340 0.000 0.000 0.281 309 L C -0.038 176.645 176.870 -0.312 0.000 1.234 309 L CA -0.354 54.300 54.840 -0.309 0.000 0.839 309 L CB -0.128 41.733 42.059 -0.330 0.000 1.104 309 L HN 0.126 nan 8.230 nan 0.000 0.500 310 F N 1.281 121.157 119.950 -0.124 0.000 2.529 310 F HA 0.001 4.528 4.527 0.000 0.000 0.365 310 F C 1.102 176.836 175.800 -0.110 0.000 1.102 310 F CA -0.088 57.857 58.000 -0.091 0.000 1.271 310 F CB 0.400 39.362 39.000 -0.062 0.000 1.120 310 F HN 0.314 nan 8.300 nan 0.000 0.579 311 L N 3.711 124.999 121.223 0.109 0.000 2.171 311 L HA -0.339 4.001 4.340 0.000 0.000 0.216 311 L C 2.024 178.916 176.870 0.037 0.000 1.084 311 L CA 2.338 57.204 54.840 0.044 0.000 0.771 311 L CB -1.099 40.998 42.059 0.064 0.000 0.890 311 L HN 0.807 nan 8.230 nan 0.000 0.437 312 N N -2.229 116.511 118.700 0.067 0.000 2.084 312 N HA -0.208 4.532 4.740 0.000 0.000 0.190 312 N C 1.443 176.967 175.510 0.024 0.000 1.030 312 N CA 1.314 54.386 53.050 0.037 0.000 0.849 312 N CB -0.498 38.002 38.487 0.022 0.000 1.012 312 N HN 0.255 nan 8.380 nan 0.000 0.423 313 D N 0.541 120.950 120.400 0.015 0.000 2.178 313 D HA -0.121 4.520 4.640 0.000 0.000 0.201 313 D C 2.098 178.345 176.300 -0.088 0.000 0.980 313 D CA 0.866 54.853 54.000 -0.022 0.000 0.842 313 D CB -0.210 40.568 40.800 -0.036 0.000 0.948 313 D HN 0.493 nan 8.370 nan 0.000 0.472 314 Q N 0.106 119.795 119.800 -0.185 0.000 2.096 314 Q HA -0.102 4.239 4.340 0.000 0.000 0.204 314 Q C 2.349 178.407 176.000 0.096 0.000 0.982 314 Q CA 0.872 56.523 55.803 -0.254 0.000 0.850 314 Q CB -0.012 28.578 28.738 -0.246 0.000 0.901 314 Q HN 0.171 nan 8.270 nan 0.000 0.422 315 V N 0.492 120.441 119.914 0.058 0.000 2.358 315 V HA -0.234 3.887 4.120 0.000 0.000 0.246 315 V C 2.205 178.327 176.094 0.047 0.000 1.047 315 V CA 2.056 64.392 62.300 0.061 0.000 1.035 315 V CB -0.631 31.211 31.823 0.031 0.000 0.658 315 V HN 0.430 nan 8.190 nan 0.000 0.452 316 T N 0.347 114.939 114.554 0.063 0.000 2.684 316 T HA -0.163 4.188 4.350 0.000 0.000 0.267 316 T C 1.868 176.673 174.700 0.176 0.000 1.036 316 T CA 1.432 63.603 62.100 0.118 0.000 1.148 316 T CB -0.288 68.673 68.868 0.156 0.000 0.863 316 T HN 0.126 nan 8.240 nan 0.000 0.436 317 L N 0.790 122.111 121.223 0.163 0.000 1.989 317 L HA 0.003 4.343 4.340 0.000 0.000 0.211 317 L C 2.407 179.382 176.870 0.176 0.000 1.071 317 L CA 1.510 56.471 54.840 0.202 0.000 0.749 317 L CB -1.312 40.897 42.059 0.250 0.000 0.890 317 L HN 0.297 nan 8.230 nan 0.000 0.431 318 L N -0.802 120.519 121.223 0.164 0.000 2.046 318 L HA -0.264 4.076 4.340 0.000 0.000 0.208 318 L C 2.607 179.467 176.870 -0.015 0.000 1.077 318 L CA 1.375 56.262 54.840 0.078 0.000 0.747 318 L CB -0.600 41.504 42.059 0.075 0.000 0.896 318 L HN 0.327 nan 8.230 nan 0.000 0.432 319 K N 0.040 120.393 120.400 -0.079 0.000 2.034 319 K HA -0.245 4.075 4.320 0.000 0.000 0.214 319 K C 1.888 178.285 176.600 -0.337 0.000 1.051 319 K CA 2.057 58.181 56.287 -0.273 0.000 0.931 319 K CB -0.201 32.020 32.500 -0.466 0.000 0.715 319 K HN 0.225 nan 8.250 nan 0.000 0.446 320 Y N -1.234 119.073 120.300 0.011 0.000 2.466 320 Y HA 0.195 4.746 4.550 0.000 0.000 0.272 320 Y C 1.972 177.878 175.900 0.010 0.000 1.169 320 Y CA 0.510 58.616 58.100 0.010 0.000 1.285 320 Y CB 0.712 39.181 38.460 0.014 0.000 1.078 320 Y HN 0.221 nan 8.280 nan 0.000 0.523 321 G N -0.872 107.994 108.800 0.109 0.000 2.781 321 G HA2 -0.006 3.955 3.960 0.000 0.000 0.208 321 G HA3 -0.006 3.955 3.960 0.000 0.000 0.208 321 G C 1.588 176.472 174.900 -0.026 0.000 1.099 321 G CA 0.647 45.780 45.100 0.054 0.000 0.776 321 G HN 0.238 nan 8.290 nan 0.000 0.532 322 V N -0.506 119.367 119.914 -0.068 0.000 2.282 322 V HA -0.271 3.850 4.120 0.000 0.000 0.249 322 V C 2.269 178.158 176.094 -0.341 0.000 1.057 322 V CA 2.541 64.731 62.300 -0.183 0.000 1.032 322 V CB -1.346 30.336 31.823 -0.235 0.000 0.645 322 V HN 0.352 nan 8.190 nan 0.000 0.447 323 H N 0.662 119.546 119.070 -0.309 0.000 2.352 323 H HA -0.071 4.485 4.556 0.000 0.000 0.299 323 H C 2.433 177.355 175.328 -0.677 0.000 1.097 323 H CA 2.195 57.886 56.048 -0.594 0.000 1.311 323 H CB -0.185 29.344 29.762 -0.388 0.000 1.377 323 H HN 0.565 nan 8.280 nan 0.000 0.504 324 E N -0.069 120.013 120.200 -0.196 0.000 2.110 324 E HA -0.174 4.176 4.350 0.000 0.000 0.193 324 E C 2.361 178.850 176.600 -0.186 0.000 0.988 324 E CA 0.792 57.105 56.400 -0.146 0.000 0.804 324 E CB -0.067 29.595 29.700 -0.063 0.000 0.745 324 E HN 0.530 nan 8.360 nan 0.000 0.458 325 A N 0.822 123.536 122.820 -0.176 0.000 1.929 325 A HA -0.122 4.198 4.320 0.000 0.000 0.216 325 A C 2.108 179.585 177.584 -0.179 0.000 1.176 325 A CA 0.805 52.771 52.037 -0.118 0.000 0.628 325 A CB -0.417 18.551 19.000 -0.054 0.000 0.816 325 A HN 0.128 nan 8.150 nan 0.000 0.444 326 I N -1.271 119.093 120.570 -0.344 0.000 2.179 326 I HA -0.235 3.935 4.170 0.000 0.000 0.242 326 I C 2.039 178.011 176.117 -0.241 0.000 1.088 326 I CA 1.274 62.351 61.300 -0.371 0.000 1.357 326 I CB -0.408 37.245 38.000 -0.580 0.000 1.051 326 I HN 0.279 nan 8.210 nan 0.000 0.409 327 F N 0.995 120.849 119.950 -0.161 0.000 2.293 327 F HA -0.082 4.446 4.527 0.000 0.000 0.300 327 F C 2.530 178.225 175.800 -0.174 0.000 1.086 327 F CA 0.674 58.550 58.000 -0.206 0.000 1.375 327 F CB -1.442 37.361 39.000 -0.328 0.000 1.045 327 F HN 0.009 nan 8.300 nan 0.000 0.516 328 A N -0.002 122.806 122.820 -0.020 0.000 1.873 328 A HA -0.155 4.165 4.320 0.000 0.000 0.215 328 A C 2.250 179.872 177.584 0.064 0.000 1.186 328 A CA 1.452 53.466 52.037 -0.037 0.000 0.616 328 A CB -0.729 18.333 19.000 0.103 0.000 0.823 328 A HN 0.305 nan 8.150 nan 0.000 0.442 329 M N -0.605 119.017 119.600 0.037 0.000 2.374 329 M HA 0.015 4.495 4.480 0.000 0.000 0.264 329 M C 2.005 178.325 176.300 0.033 0.000 1.067 329 M CA 0.784 56.091 55.300 0.012 0.000 1.103 329 M CB -0.300 32.217 32.600 -0.139 0.000 1.402 329 M HN 0.401 nan 8.290 nan 0.000 0.444 330 L N 0.060 121.315 121.223 0.053 0.000 2.131 330 L HA -0.190 4.150 4.340 0.000 0.000 0.210 330 L C 2.665 179.580 176.870 0.075 0.000 1.092 330 L CA 1.037 55.909 54.840 0.054 0.000 0.759 330 L CB -0.432 41.673 42.059 0.077 0.000 0.903 330 L HN 0.312 nan 8.230 nan 0.000 0.435 331 A N -0.902 122.006 122.820 0.148 0.000 1.978 331 A HA -0.228 4.092 4.320 0.000 0.000 0.220 331 A C 2.391 180.071 177.584 0.161 0.000 1.170 331 A CA 2.095 54.256 52.037 0.207 0.000 0.636 331 A CB -0.533 18.710 19.000 0.406 0.000 0.810 331 A HN 0.486 nan 8.150 nan 0.000 0.448 332 S N -0.185 115.596 115.700 0.136 0.000 2.382 332 S HA -0.123 4.347 4.470 0.000 0.000 0.228 332 S C 1.518 176.174 174.600 0.093 0.000 1.027 332 S CA 1.445 59.706 58.200 0.103 0.000 0.991 332 S CB -0.490 62.758 63.200 0.081 0.000 0.823 332 S HN 0.838 nan 8.310 nan 0.000 0.469 333 I N -0.925 119.697 120.570 0.087 0.000 3.884 333 I HA 0.395 4.565 4.170 0.000 0.000 0.330 333 I C -0.440 175.762 176.117 0.142 0.000 1.451 333 I CA -0.310 61.053 61.300 0.106 0.000 1.165 333 I CB 0.105 38.155 38.000 0.085 0.000 1.097 333 I HN -0.089 nan 8.210 nan 0.000 0.404 334 V N 2.581 122.579 119.914 0.139 0.000 2.815 334 V HA 0.564 4.684 4.120 0.000 0.000 0.314 334 V C -0.738 175.497 176.094 0.235 0.000 1.064 334 V CA -0.449 61.960 62.300 0.182 0.000 0.952 334 V CB 2.149 34.021 31.823 0.081 0.000 1.020 334 V HN 0.740 nan 8.190 nan 0.000 0.439 335 N N 1.185 120.081 118.700 0.327 0.000 2.708 335 N HA 0.278 5.018 4.740 0.000 0.000 0.257 335 N C 0.405 176.087 175.510 0.288 0.000 1.373 335 N CA -0.643 52.567 53.050 0.265 0.000 0.843 335 N CB 1.000 39.624 38.487 0.228 0.000 1.503 335 N HN 0.515 nan 8.380 nan 0.000 0.504 336 K N -0.538 119.972 120.400 0.183 0.000 2.242 336 K HA -0.246 4.074 4.320 0.000 0.000 0.206 336 K C -0.431 176.212 176.600 0.073 0.000 1.045 336 K CA 1.999 58.358 56.287 0.119 0.000 0.930 336 K CB -0.341 32.202 32.500 0.070 0.000 0.726 336 K HN 0.589 nan 8.250 nan 0.000 0.462 337 D N 0.291 120.786 120.400 0.159 0.000 2.346 337 D HA 0.147 4.787 4.640 0.000 0.000 0.206 337 D C 1.078 177.454 176.300 0.126 0.000 1.001 337 D CA 1.043 55.134 54.000 0.152 0.000 0.871 337 D CB 1.025 41.974 40.800 0.249 0.000 0.943 337 D HN 0.520 nan 8.370 nan 0.000 0.518 338 G N 0.279 109.230 108.800 0.251 0.000 2.360 338 G HA2 0.395 4.355 3.960 0.000 0.000 0.276 338 G HA3 0.395 4.355 3.960 0.000 0.000 0.276 338 G C -1.905 173.108 174.900 0.189 0.000 1.256 338 G CA -0.449 44.679 45.100 0.047 0.000 0.890 338 G HN 0.160 nan 8.290 nan 0.000 0.486 339 L N -2.025 119.078 121.223 -0.199 0.000 2.491 339 L HA 0.912 5.252 4.340 0.000 0.000 0.254 339 L C -1.070 175.777 176.870 -0.039 0.000 1.048 339 L CA -1.334 53.519 54.840 0.023 0.000 0.855 339 L CB 1.630 43.696 42.059 0.011 0.000 1.466 339 L HN 0.580 nan 8.230 nan 0.000 0.409 340 L N 2.008 123.333 121.223 0.169 0.000 2.421 340 L HA 0.806 5.146 4.340 0.000 0.000 0.263 340 L C 0.007 176.933 176.870 0.094 0.000 1.122 340 L CA -0.747 54.203 54.840 0.183 0.000 0.804 340 L CB 1.626 43.798 42.059 0.188 0.000 1.150 340 L HN 0.631 nan 8.230 nan 0.000 0.457 341 V N -1.005 118.945 119.914 0.060 0.000 3.181 341 V HA 0.866 4.986 4.120 0.000 0.000 0.308 341 V C -0.078 175.973 176.094 -0.072 0.000 1.214 341 V CA -0.818 61.517 62.300 0.058 0.000 1.053 341 V CB 1.446 33.345 31.823 0.126 0.000 1.069 341 V HN 1.105 nan 8.190 nan 0.000 0.441 342 A N 1.745 124.564 122.820 -0.001 0.000 2.136 342 A HA -0.176 4.145 4.320 0.000 0.000 0.274 342 A C 0.762 178.295 177.584 -0.085 0.000 1.388 342 A CA 1.270 53.231 52.037 -0.125 0.000 0.741 342 A CB -2.461 16.004 19.000 -0.891 0.000 1.173 342 A HN 2.555 nan 8.150 nan 0.000 0.329 343 N N -1.235 117.473 118.700 0.013 0.000 2.698 343 N HA -0.026 4.714 4.740 0.000 0.000 0.258 343 N C 1.609 177.117 175.510 -0.004 0.000 0.978 343 N CA 2.839 55.895 53.050 0.011 0.000 0.777 343 N CB -1.004 37.491 38.487 0.014 0.000 0.907 343 N HN 2.490 nan 8.380 nan 0.000 0.543 344 G N -1.659 107.145 108.800 0.007 0.000 2.212 344 G HA2 -0.380 3.581 3.960 0.000 0.000 0.266 344 G HA3 -0.380 3.581 3.960 0.000 0.000 0.266 344 G C 0.966 175.870 174.900 0.006 0.000 0.978 344 G CA 1.137 46.250 45.100 0.022 0.000 0.632 344 G HN 0.883 nan 8.290 nan 0.000 0.537 345 S N -0.004 115.668 115.700 -0.048 0.000 2.406 345 S HA 0.383 4.853 4.470 0.000 0.000 0.228 345 S C 1.440 176.023 174.600 -0.027 0.000 1.020 345 S CA 1.776 59.939 58.200 -0.061 0.000 0.965 345 S CB -0.204 62.915 63.200 -0.136 0.000 0.798 345 S HN 1.672 nan 8.310 nan 0.000 0.488 346 G N -0.177 108.588 108.800 -0.059 0.000 2.473 346 G HA2 0.599 4.559 3.960 0.000 0.000 0.321 346 G HA3 0.599 4.559 3.960 0.000 0.000 0.321 346 G C -1.769 173.219 174.900 0.146 0.000 1.200 346 G CA -0.679 44.430 45.100 0.016 0.000 0.963 346 G HN 0.248 nan 8.290 nan 0.000 0.483 347 F N 1.590 121.540 119.950 -0.001 0.000 2.539 347 F HA 0.562 5.090 4.527 0.000 0.000 0.328 347 F C -0.678 175.155 175.800 0.056 0.000 1.148 347 F CA -0.911 57.108 58.000 0.030 0.000 0.940 347 F CB 2.105 41.111 39.000 0.010 0.000 1.194 347 F HN 0.318 nan 8.300 nan 0.000 0.438 348 V N 4.677 124.364 119.914 -0.379 0.000 2.394 348 V HA 0.359 4.479 4.120 0.000 0.000 0.282 348 V C 0.119 176.007 176.094 -0.343 0.000 1.031 348 V CA -0.646 61.561 62.300 -0.155 0.000 0.881 348 V CB 1.706 33.579 31.823 0.083 0.000 0.982 348 V HN 0.835 nan 8.190 nan 0.000 0.451 349 T N 2.336 116.834 114.554 -0.094 0.000 2.907 349 T HA 0.218 4.568 4.350 0.000 0.000 0.298 349 T C 1.094 175.796 174.700 0.004 0.000 1.017 349 T CA -0.379 61.692 62.100 -0.049 0.000 1.118 349 T CB 1.037 69.966 68.868 0.101 0.000 0.948 349 T HN 0.627 nan 8.240 nan 0.000 0.531 350 R N 0.901 121.310 120.500 -0.151 0.000 2.096 350 R HA -0.115 4.225 4.340 0.000 0.000 0.235 350 R C 2.022 178.222 176.300 -0.166 0.000 1.127 350 R CA 1.222 57.093 56.100 -0.381 0.000 0.968 350 R CB -0.151 29.657 30.300 -0.820 0.000 0.861 350 R HN 0.752 nan 8.270 nan 0.000 0.440 351 E N 0.222 120.388 120.200 -0.057 0.000 2.038 351 E HA -0.225 4.125 4.350 0.000 0.000 0.195 351 E C 1.675 178.332 176.600 0.094 0.000 1.000 351 E CA 1.217 57.626 56.400 0.015 0.000 0.803 351 E CB -0.544 29.190 29.700 0.056 0.000 0.750 351 E HN 0.241 nan 8.360 nan 0.000 0.448 352 F N 1.731 121.688 119.950 0.013 0.000 2.043 352 F HA -0.253 4.274 4.527 0.001 0.000 0.297 352 F C 2.106 177.931 175.800 0.041 0.000 1.121 352 F CA 1.150 59.175 58.000 0.041 0.000 1.199 352 F CB -0.620 38.416 39.000 0.060 0.000 0.968 352 F HN -0.010 nan 8.300 nan 0.000 0.478 353 L N 0.445 121.612 121.223 -0.093 0.000 2.137 353 L HA -0.234 4.106 4.340 0.000 0.000 0.213 353 L C 2.538 179.332 176.870 -0.127 0.000 1.085 353 L CA 1.665 56.410 54.840 -0.159 0.000 0.760 353 L CB -1.630 40.473 42.059 0.073 0.000 0.893 353 L HN 0.208 nan 8.230 nan 0.000 0.434 354 R N -0.518 119.931 120.500 -0.086 0.000 2.115 354 R HA -0.079 4.261 4.340 0.000 0.000 0.226 354 R C 2.480 178.741 176.300 -0.065 0.000 1.100 354 R CA 1.123 57.187 56.100 -0.061 0.000 0.980 354 R CB -0.119 30.149 30.300 -0.053 0.000 0.875 354 R HN 0.534 nan 8.270 nan 0.000 0.445 355 S N 0.020 115.672 115.700 -0.080 0.000 2.474 355 S HA -0.007 4.463 4.470 0.000 0.000 0.235 355 S C 0.836 175.382 174.600 -0.091 0.000 0.997 355 S CA 0.181 58.347 58.200 -0.056 0.000 0.949 355 S CB -0.438 62.768 63.200 0.010 0.000 0.766 355 S HN 0.141 nan 8.310 nan 0.000 0.517 356 L N 1.547 122.673 121.223 -0.161 0.000 2.479 356 L HA 0.177 4.517 4.340 0.000 0.000 0.270 356 L C 1.246 178.102 176.870 -0.024 0.000 1.236 356 L CA -0.424 54.347 54.840 -0.114 0.000 0.823 356 L CB 0.080 42.064 42.059 -0.125 0.000 1.098 356 L HN 0.183 nan 8.230 nan 0.000 0.500 357 R N 1.036 121.557 120.500 0.034 0.000 2.502 357 R HA -0.104 4.237 4.340 0.000 0.000 0.292 357 R C 1.072 177.351 176.300 -0.034 0.000 0.998 357 R CA -0.003 56.112 56.100 0.025 0.000 1.056 357 R CB 0.404 30.751 30.300 0.078 0.000 0.939 357 R HN 0.429 nan 8.270 nan 0.000 0.411 358 K N 5.147 125.501 120.400 -0.076 0.000 2.128 358 K HA -0.243 4.077 4.320 0.000 0.000 0.220 358 K C -1.150 175.333 176.600 -0.195 0.000 1.049 358 K CA 2.407 58.626 56.287 -0.113 0.000 0.948 358 K CB -0.975 31.459 32.500 -0.110 0.000 0.742 358 K HN 0.464 nan 8.250 nan 0.000 0.465 359 P HA -0.154 nan 4.420 nan 0.000 0.210 359 P C 1.158 178.125 177.300 -0.555 0.000 1.185 359 P CA 1.823 64.575 63.100 -0.579 0.000 0.924 359 P CB -0.154 30.947 31.700 -0.999 0.000 0.786 360 F N 0.212 120.031 119.950 -0.219 0.000 2.186 360 F HA -0.148 4.380 4.527 0.001 0.000 0.299 360 F C 2.570 178.306 175.800 -0.106 0.000 1.090 360 F CA 1.658 59.538 58.000 -0.200 0.000 1.307 360 F CB -1.950 36.922 39.000 -0.214 0.000 1.019 360 F HN -0.036 nan 8.300 nan 0.000 0.489 361 S N -0.538 115.194 115.700 0.052 0.000 2.382 361 S HA -0.191 4.279 4.470 0.000 0.000 0.228 361 S C 1.583 176.190 174.600 0.011 0.000 1.027 361 S CA 1.575 59.787 58.200 0.020 0.000 0.991 361 S CB -0.572 62.618 63.200 -0.017 0.000 0.823 361 S HN 0.341 nan 8.310 nan 0.000 0.469 362 D N 0.950 121.331 120.400 -0.031 0.000 2.323 362 D HA 0.174 4.814 4.640 0.000 0.000 0.209 362 D C 1.624 177.915 176.300 -0.015 0.000 0.973 362 D CA 0.413 54.394 54.000 -0.030 0.000 0.874 362 D CB -0.074 40.686 40.800 -0.067 0.000 0.930 362 D HN 0.486 nan 8.370 nan 0.000 0.521 363 I N 0.139 120.701 120.570 -0.014 0.000 3.226 363 I HA -0.025 4.145 4.170 0.000 0.000 0.277 363 I C 1.699 177.871 176.117 0.092 0.000 1.243 363 I CA 0.332 61.641 61.300 0.015 0.000 1.459 363 I CB 0.300 38.284 38.000 -0.027 0.000 1.093 363 I HN -0.155 nan 8.210 nan 0.000 0.453 364 I N 0.221 120.854 120.570 0.105 0.000 2.385 364 I HA -0.151 4.020 4.170 0.000 0.000 0.244 364 I C 2.349 178.568 176.117 0.170 0.000 1.089 364 I CA 0.521 61.903 61.300 0.136 0.000 1.410 364 I CB -0.280 37.828 38.000 0.181 0.000 1.117 364 I HN 0.099 nan 8.210 nan 0.000 0.429 365 E N 2.153 122.465 120.200 0.187 0.000 2.108 365 E HA -0.231 4.119 4.350 0.000 0.000 0.203 365 E C -0.734 175.990 176.600 0.206 0.000 1.022 365 E CA 2.208 58.743 56.400 0.225 0.000 0.823 365 E CB -1.411 28.349 29.700 0.099 0.000 0.744 365 E HN 0.288 nan 8.360 nan 0.000 0.456 366 P HA -0.132 nan 4.420 nan 0.000 0.220 366 P C 0.707 178.030 177.300 0.038 0.000 1.148 366 P CA 1.432 64.570 63.100 0.063 0.000 0.803 366 P CB 0.044 31.751 31.700 0.012 0.000 0.782 367 K N -0.788 119.567 120.400 -0.074 0.000 2.148 367 K HA -0.051 4.269 4.320 0.000 0.000 0.204 367 K C 1.879 178.468 176.600 -0.018 0.000 1.050 367 K CA 1.188 57.364 56.287 -0.186 0.000 0.942 367 K CB -1.222 31.039 32.500 -0.398 0.000 0.724 367 K HN 0.126 nan 8.250 nan 0.000 0.446 368 F N 1.665 121.645 119.950 0.050 0.000 2.084 368 F HA -0.129 4.398 4.527 0.000 0.000 0.296 368 F C 2.020 177.876 175.800 0.093 0.000 1.111 368 F CA 1.412 59.458 58.000 0.075 0.000 1.224 368 F CB -0.371 38.659 39.000 0.050 0.000 0.991 368 F HN 0.100 nan 8.300 nan 0.000 0.471 369 E N -0.699 119.672 120.200 0.287 0.000 2.097 369 E HA -0.289 4.061 4.350 0.000 0.000 0.196 369 E C 2.074 178.784 176.600 0.183 0.000 1.000 369 E CA 1.732 58.247 56.400 0.191 0.000 0.804 369 E CB -0.575 29.214 29.700 0.149 0.000 0.740 369 E HN 0.461 nan 8.360 nan 0.000 0.454 370 F N 1.294 121.283 119.950 0.066 0.000 2.234 370 F HA 0.013 4.541 4.527 0.000 0.000 0.296 370 F C 2.235 178.097 175.800 0.103 0.000 1.089 370 F CA 1.029 59.064 58.000 0.059 0.000 1.343 370 F CB -0.172 38.828 39.000 0.000 0.000 1.040 370 F HN -0.068 nan 8.300 nan 0.000 0.498 371 A N 0.263 123.238 122.820 0.258 0.000 1.845 371 A HA -0.141 4.180 4.320 0.000 0.000 0.215 371 A C 2.302 179.954 177.584 0.113 0.000 1.195 371 A CA 2.161 54.320 52.037 0.203 0.000 0.616 371 A CB -1.440 17.659 19.000 0.165 0.000 0.832 371 A HN 0.246 nan 8.150 nan 0.000 0.443 372 V N 0.362 120.348 119.914 0.120 0.000 2.250 372 V HA -0.359 3.761 4.120 0.000 0.000 0.250 372 V C 2.533 178.629 176.094 0.004 0.000 1.060 372 V CA 2.603 64.952 62.300 0.081 0.000 1.030 372 V CB -0.776 31.106 31.823 0.098 0.000 0.643 372 V HN 0.562 nan 8.190 nan 0.000 0.445 373 K N -1.225 119.151 120.400 -0.039 0.000 2.057 373 K HA -0.192 4.128 4.320 0.000 0.000 0.207 373 K C 2.104 178.614 176.600 -0.150 0.000 1.049 373 K CA 1.803 58.031 56.287 -0.099 0.000 0.931 373 K CB -0.349 32.079 32.500 -0.121 0.000 0.714 373 K HN 0.408 nan 8.250 nan 0.000 0.440 374 F N 2.750 122.456 119.950 -0.407 0.000 2.134 374 F HA -0.158 4.370 4.527 0.000 0.000 0.299 374 F C 1.733 177.400 175.800 -0.221 0.000 1.097 374 F CA 1.304 59.060 58.000 -0.407 0.000 1.264 374 F CB -0.232 38.468 39.000 -0.500 0.000 1.001 374 F HN 0.038 nan 8.300 nan 0.000 0.479 375 N N 0.489 119.124 118.700 -0.109 0.000 2.364 375 N HA -0.107 4.634 4.740 0.000 0.000 0.183 375 N C 1.819 177.223 175.510 -0.177 0.000 1.022 375 N CA 1.055 54.025 53.050 -0.133 0.000 0.883 375 N CB -0.573 37.908 38.487 -0.011 0.000 0.965 375 N HN 0.365 nan 8.380 nan 0.000 0.438 376 A N 0.254 122.970 122.820 -0.173 0.000 2.168 376 A HA 0.049 4.369 4.320 0.000 0.000 0.215 376 A C 2.043 179.503 177.584 -0.205 0.000 1.152 376 A CA 0.446 52.392 52.037 -0.150 0.000 0.716 376 A CB -0.362 18.571 19.000 -0.112 0.000 0.794 376 A HN 0.220 nan 8.150 nan 0.000 0.465 377 L N -0.639 120.390 121.223 -0.324 0.000 2.554 377 L HA 0.014 4.354 4.340 0.000 0.000 0.226 377 L C -0.041 176.608 176.870 -0.368 0.000 1.137 377 L CA 0.150 54.767 54.840 -0.371 0.000 0.863 377 L CB -0.515 41.223 42.059 -0.536 0.000 0.985 377 L HN 0.458 nan 8.230 nan 0.000 0.451 378 E N 1.220 121.240 120.200 -0.300 0.000 2.222 378 E HA -0.212 4.138 4.350 0.000 0.000 0.189 378 E C -0.458 176.029 176.600 -0.190 0.000 1.415 378 E CA 0.098 56.379 56.400 -0.199 0.000 0.689 378 E CB -1.695 27.940 29.700 -0.109 0.000 1.107 378 E HN 0.456 nan 8.360 nan 0.000 0.350 379 L N 1.126 122.197 121.223 -0.253 0.000 2.399 379 L HA 0.403 4.743 4.340 0.000 0.000 0.265 379 L C 0.900 177.753 176.870 -0.028 0.000 1.089 379 L CA -0.688 54.066 54.840 -0.145 0.000 0.802 379 L CB 0.578 42.481 42.059 -0.259 0.000 1.180 379 L HN 0.202 nan 8.230 nan 0.000 0.454 380 D N -1.842 118.578 120.400 0.034 0.000 2.592 380 D HA 0.146 4.786 4.640 0.000 0.000 0.259 380 D C 0.238 176.509 176.300 -0.047 0.000 1.144 380 D CA -0.641 53.362 54.000 0.005 0.000 1.080 380 D CB 0.631 41.428 40.800 -0.006 0.000 1.225 380 D HN 0.338 nan 8.370 nan 0.000 0.619 381 D N -0.606 119.771 120.400 -0.038 0.000 2.149 381 D HA -0.176 4.464 4.640 0.000 0.000 0.198 381 D C 1.953 177.977 176.300 -0.460 0.000 0.990 381 D CA 1.981 55.905 54.000 -0.127 0.000 0.839 381 D CB -0.172 40.763 40.800 0.225 0.000 0.948 381 D HN 0.494 nan 8.370 nan 0.000 0.460 382 S N 0.841 116.212 115.700 -0.549 0.000 2.382 382 S HA -0.152 4.318 4.470 0.000 0.000 0.228 382 S C 1.529 175.921 174.600 -0.347 0.000 1.027 382 S CA 0.967 58.712 58.200 -0.758 0.000 0.991 382 S CB -0.092 62.777 63.200 -0.553 0.000 0.823 382 S HN 0.109 nan 8.310 nan 0.000 0.469 383 D N 2.169 122.515 120.400 -0.091 0.000 2.084 383 D HA 0.014 4.655 4.640 0.000 0.000 0.196 383 D C 2.140 178.452 176.300 0.021 0.000 0.985 383 D CA 1.133 55.166 54.000 0.055 0.000 0.826 383 D CB -0.502 40.368 40.800 0.117 0.000 0.978 383 D HN 0.365 nan 8.370 nan 0.000 0.456 384 L N 1.130 122.320 121.223 -0.055 0.000 2.081 384 L HA -0.214 4.126 4.340 0.000 0.000 0.212 384 L C 2.656 179.508 176.870 -0.030 0.000 1.080 384 L CA 1.153 56.004 54.840 0.019 0.000 0.754 384 L CB -0.512 41.535 42.059 -0.020 0.000 0.893 384 L HN -0.017 nan 8.230 nan 0.000 0.433 385 A N 0.122 122.729 122.820 -0.355 0.000 1.877 385 A HA -0.178 4.143 4.320 0.000 0.000 0.216 385 A C 2.260 179.943 177.584 0.166 0.000 1.186 385 A CA 1.563 53.478 52.037 -0.203 0.000 0.620 385 A CB -0.650 18.208 19.000 -0.235 0.000 0.822 385 A HN 0.357 nan 8.150 nan 0.000 0.443 386 L N -2.386 118.892 121.223 0.092 0.000 2.056 386 L HA -0.102 4.239 4.340 0.000 0.000 0.207 386 L C 2.455 179.480 176.870 0.258 0.000 1.078 386 L CA 1.421 56.361 54.840 0.166 0.000 0.749 386 L CB -0.474 41.650 42.059 0.108 0.000 0.901 386 L HN 0.492 nan 8.230 nan 0.000 0.433 387 F N 0.453 120.482 119.950 0.132 0.000 2.126 387 F HA -0.262 4.265 4.527 0.000 0.000 0.299 387 F C 2.301 178.202 175.800 0.168 0.000 1.096 387 F CA 1.451 59.547 58.000 0.160 0.000 1.255 387 F CB 0.019 39.127 39.000 0.180 0.000 0.997 387 F HN -0.084 nan 8.300 nan 0.000 0.479 388 I N 0.367 121.109 120.570 0.287 0.000 2.353 388 I HA -0.176 3.994 4.170 0.000 0.000 0.248 388 I C 2.683 178.962 176.117 0.270 0.000 1.119 388 I CA 1.310 62.746 61.300 0.227 0.000 1.417 388 I CB -2.073 36.089 38.000 0.270 0.000 1.078 388 I HN 0.223 nan 8.210 nan 0.000 0.421 389 A N 0.934 123.967 122.820 0.355 0.000 1.930 389 A HA -0.073 4.247 4.320 0.000 0.000 0.217 389 A C 2.584 180.244 177.584 0.127 0.000 1.175 389 A CA 1.729 53.911 52.037 0.242 0.000 0.627 389 A CB -0.642 18.473 19.000 0.190 0.000 0.815 389 A HN 0.384 nan 8.150 nan 0.000 0.443 390 A N 0.101 122.975 122.820 0.089 0.000 1.902 390 A HA -0.098 4.223 4.320 0.000 0.000 0.217 390 A C 2.105 179.670 177.584 -0.031 0.000 1.181 390 A CA 1.544 53.600 52.037 0.032 0.000 0.623 390 A CB -0.628 18.370 19.000 -0.005 0.000 0.818 390 A HN 0.492 nan 8.150 nan 0.000 0.443 391 I N -0.393 120.107 120.570 -0.117 0.000 2.226 391 I HA -0.273 3.897 4.170 0.000 0.000 0.245 391 I C 2.286 178.399 176.117 -0.006 0.000 1.100 391 I CA 1.380 62.609 61.300 -0.118 0.000 1.374 391 I CB -0.307 37.582 38.000 -0.184 0.000 1.057 391 I HN 0.322 nan 8.210 nan 0.000 0.413 392 I N 0.158 120.755 120.570 0.045 0.000 2.233 392 I HA -0.197 3.973 4.170 0.000 0.000 0.243 392 I C 0.910 177.107 176.117 0.133 0.000 1.093 392 I CA 0.977 62.331 61.300 0.091 0.000 1.380 392 I CB -0.060 37.988 38.000 0.079 0.000 1.067 392 I HN 0.061 nan 8.210 nan 0.000 0.413 393 L N 2.210 123.511 121.223 0.129 0.000 2.387 393 L HA 0.140 4.480 4.340 0.000 0.000 0.267 393 L C -0.352 176.569 176.870 0.086 0.000 1.197 393 L CA -0.305 54.619 54.840 0.141 0.000 1.070 393 L CB 0.304 42.456 42.059 0.155 0.000 1.349 393 L HN 0.342 nan 8.230 nan 0.000 0.422 394 C N 1.101 120.446 119.300 0.074 0.000 2.364 394 C HA 0.596 5.056 4.460 0.000 0.000 0.324 394 C C 1.692 176.703 174.990 0.034 0.000 1.234 394 C CA -0.550 58.494 59.018 0.043 0.000 1.417 394 C CB 0.757 28.515 27.740 0.029 0.000 2.101 394 C HN 0.889 nan 8.230 nan 0.000 0.466 395 G N 3.006 111.819 108.800 0.022 0.000 2.559 395 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 395 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 395 G C 0.784 175.681 174.900 -0.006 0.000 1.126 395 G CA 1.122 46.228 45.100 0.011 0.000 0.778 395 G HN 0.885 nan 8.290 nan 0.000 0.543 396 D N 0.137 120.528 120.400 -0.015 0.000 2.183 396 D HA -0.011 4.629 4.640 0.000 0.000 0.203 396 D C 1.153 177.401 176.300 -0.088 0.000 0.969 396 D CA 0.103 54.078 54.000 -0.042 0.000 0.842 396 D CB 0.119 40.894 40.800 -0.040 0.000 0.957 396 D HN 0.153 nan 8.370 nan 0.000 0.484 397 R N 1.978 122.426 120.500 -0.087 0.000 2.494 397 R HA 0.020 4.360 4.340 0.000 0.000 0.291 397 R C -2.408 173.743 176.300 -0.247 0.000 0.953 397 R CA -0.763 55.219 56.100 -0.196 0.000 1.098 397 R CB -1.008 29.299 30.300 0.011 0.000 0.911 397 R HN 0.054 nan 8.270 nan 0.000 0.407 398 P HA -0.081 nan 4.420 nan 0.000 0.258 398 P C 0.747 178.008 177.300 -0.065 0.000 1.172 398 P CA 1.357 64.271 63.100 -0.310 0.000 0.762 398 P CB 0.343 31.755 31.700 -0.481 0.000 0.764 399 G N 2.468 111.256 108.800 -0.019 0.000 2.148 399 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 399 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 399 G C 0.160 175.084 174.900 0.039 0.000 0.981 399 G CA -0.476 44.642 45.100 0.030 0.000 0.670 399 G HN 0.495 nan 8.290 nan 0.000 0.528 400 L N -0.345 120.893 121.223 0.025 0.000 2.506 400 L HA 0.287 4.627 4.340 0.000 0.000 0.281 400 L C 1.964 178.846 176.870 0.020 0.000 1.228 400 L CA 0.606 55.464 54.840 0.031 0.000 0.850 400 L CB 0.843 42.913 42.059 0.018 0.000 1.110 400 L HN 0.426 nan 8.230 nan 0.000 0.496 401 M N 2.457 122.070 119.600 0.023 0.000 2.384 401 M HA 0.023 4.503 4.480 0.000 0.000 0.258 401 M C 0.789 177.103 176.300 0.023 0.000 1.130 401 M CA 0.969 56.280 55.300 0.019 0.000 1.187 401 M CB 0.286 32.899 32.600 0.022 0.000 1.307 401 M HN 0.520 nan 8.290 nan 0.000 0.468 402 N N 1.516 120.234 118.700 0.031 0.000 3.322 402 N HA 0.142 4.882 4.740 0.000 0.000 0.290 402 N C 0.664 176.182 175.510 0.012 0.000 1.297 402 N CA -0.033 53.033 53.050 0.027 0.000 1.167 402 N CB 0.598 39.108 38.487 0.038 0.000 1.434 402 N HN 0.147 nan 8.380 nan 0.000 0.526 403 V N 2.565 122.484 119.914 0.010 0.000 2.287 403 V HA -0.183 3.937 4.120 0.000 0.000 0.248 403 V C -0.627 175.470 176.094 0.006 0.000 1.053 403 V CA 1.801 64.105 62.300 0.006 0.000 1.027 403 V CB -1.018 30.806 31.823 0.002 0.000 0.646 403 V HN 0.406 nan 8.190 nan 0.000 0.447 404 P HA -0.206 nan 4.420 nan 0.000 0.214 404 P C 1.750 179.051 177.300 0.001 0.000 1.163 404 P CA 1.669 64.772 63.100 0.004 0.000 0.889 404 P CB -0.125 31.577 31.700 0.004 0.000 0.790 405 R N 0.069 120.569 120.500 -0.001 0.000 2.103 405 R HA -0.145 4.195 4.340 0.000 0.000 0.242 405 R C 1.828 178.125 176.300 -0.006 0.000 1.142 405 R CA 1.983 58.077 56.100 -0.009 0.000 0.960 405 R CB -1.540 28.751 30.300 -0.016 0.000 0.858 405 R HN 0.006 nan 8.270 nan 0.000 0.439 406 V N 1.028 120.942 119.914 -0.001 0.000 2.270 406 V HA -0.198 3.922 4.120 0.000 0.000 0.245 406 V C 2.138 178.245 176.094 0.022 0.000 1.043 406 V CA 2.283 64.590 62.300 0.011 0.000 1.014 406 V CB -0.601 31.230 31.823 0.013 0.000 0.645 406 V HN 0.439 nan 8.190 nan 0.000 0.447 407 E N 0.366 120.576 120.200 0.016 0.000 2.160 407 E HA -0.210 4.140 4.350 0.000 0.000 0.195 407 E C 2.273 178.883 176.600 0.017 0.000 0.991 407 E CA 1.271 57.683 56.400 0.019 0.000 0.810 407 E CB -0.295 29.412 29.700 0.013 0.000 0.742 407 E HN 0.623 nan 8.360 nan 0.000 0.466 408 A N 1.179 124.004 122.820 0.008 0.000 1.873 408 A HA -0.138 4.183 4.320 0.000 0.000 0.215 408 A C 2.160 179.741 177.584 -0.005 0.000 1.186 408 A CA 0.902 52.937 52.037 -0.003 0.000 0.616 408 A CB -0.471 18.522 19.000 -0.012 0.000 0.823 408 A HN 0.116 nan 8.150 nan 0.000 0.442 409 I N -0.522 120.054 120.570 0.009 0.000 2.226 409 I HA -0.309 3.861 4.170 0.000 0.000 0.245 409 I C 2.810 178.963 176.117 0.059 0.000 1.100 409 I CA 1.769 63.086 61.300 0.029 0.000 1.374 409 I CB -0.324 37.716 38.000 0.067 0.000 1.057 409 I HN 0.529 nan 8.210 nan 0.000 0.413 410 Q N 0.932 120.771 119.800 0.065 0.000 2.020 410 Q HA -0.308 4.032 4.340 0.000 0.000 0.202 410 Q C 1.848 177.895 176.000 0.077 0.000 0.982 410 Q CA 2.439 58.291 55.803 0.082 0.000 0.838 410 Q CB -0.115 28.661 28.738 0.064 0.000 0.899 410 Q HN 0.442 nan 8.270 nan 0.000 0.423 411 D N -0.836 119.593 120.400 0.049 0.000 2.133 411 D HA -0.181 4.460 4.640 0.000 0.000 0.192 411 D C 1.652 177.970 176.300 0.029 0.000 1.001 411 D CA 2.249 56.276 54.000 0.044 0.000 0.844 411 D CB -0.107 40.707 40.800 0.023 0.000 0.944 411 D HN 0.277 nan 8.370 nan 0.000 0.447 412 T N -0.108 114.431 114.554 -0.026 0.000 2.720 412 T HA -0.135 4.215 4.350 0.000 0.000 0.268 412 T C 2.066 176.739 174.700 -0.045 0.000 1.037 412 T CA 1.159 63.184 62.100 -0.125 0.000 1.144 412 T CB -0.295 68.379 68.868 -0.323 0.000 0.864 412 T HN 0.214 nan 8.240 nan 0.000 0.444 413 I N 0.632 121.260 120.570 0.097 0.000 2.142 413 I HA -0.160 4.011 4.170 0.000 0.000 0.240 413 I C 2.325 178.589 176.117 0.244 0.000 1.078 413 I CA 1.314 62.794 61.300 0.300 0.000 1.343 413 I CB -0.421 37.754 38.000 0.291 0.000 1.046 413 I HN 0.194 nan 8.210 nan 0.000 0.405 414 L N 0.183 121.524 121.223 0.196 0.000 2.042 414 L HA -0.219 4.122 4.340 0.000 0.000 0.210 414 L C 2.730 179.693 176.870 0.155 0.000 1.076 414 L CA 1.506 56.499 54.840 0.256 0.000 0.749 414 L CB -0.599 41.620 42.059 0.267 0.000 0.893 414 L HN 0.186 nan 8.230 nan 0.000 0.432 415 R N -0.212 120.328 120.500 0.066 0.000 2.152 415 R HA -0.097 4.243 4.340 0.000 0.000 0.232 415 R C 2.315 178.647 176.300 0.053 0.000 1.117 415 R CA 1.138 57.212 56.100 -0.043 0.000 0.981 415 R CB -0.390 29.923 30.300 0.021 0.000 0.870 415 R HN 0.360 nan 8.270 nan 0.000 0.451 416 A N 0.928 123.856 122.820 0.181 0.000 1.975 416 A HA -0.048 4.272 4.320 0.000 0.000 0.215 416 A C 2.001 179.740 177.584 0.259 0.000 1.170 416 A CA 0.492 52.708 52.037 0.298 0.000 0.656 416 A CB -0.175 19.054 19.000 0.382 0.000 0.821 416 A HN 0.220 nan 8.150 nan 0.000 0.449 417 L N 0.227 121.578 121.223 0.213 0.000 2.093 417 L HA -0.074 4.266 4.340 0.000 0.000 0.208 417 L C 2.069 179.015 176.870 0.127 0.000 1.085 417 L CA 2.557 57.546 54.840 0.247 0.000 0.755 417 L CB -0.669 41.606 42.059 0.359 0.000 0.904 417 L HN 0.559 nan 8.230 nan 0.000 0.435 418 E N -0.970 119.111 120.200 -0.199 0.000 2.049 418 E HA -0.270 4.080 4.350 0.000 0.000 0.198 418 E C 2.009 178.385 176.600 -0.373 0.000 1.007 418 E CA 1.990 57.984 56.400 -0.677 0.000 0.809 418 E CB -0.239 28.825 29.700 -1.060 0.000 0.749 418 E HN 0.545 nan 8.360 nan 0.000 0.450 419 F N -0.425 119.491 119.950 -0.056 0.000 2.293 419 F HA -0.069 4.458 4.527 0.000 0.000 0.297 419 F C 2.389 178.219 175.800 0.050 0.000 1.089 419 F CA 1.126 59.122 58.000 -0.006 0.000 1.377 419 F CB -0.616 38.393 39.000 0.014 0.000 1.051 419 F HN 0.225 nan 8.300 nan 0.000 0.511 420 H N 0.473 119.650 119.070 0.177 0.000 2.321 420 H HA -0.107 4.450 4.556 0.000 0.000 0.300 420 H C 2.253 177.633 175.328 0.087 0.000 1.087 420 H CA 1.691 57.808 56.048 0.116 0.000 1.319 420 H CB -0.237 29.590 29.762 0.108 0.000 1.379 420 H HN 0.202 nan 8.280 nan 0.000 0.501 421 L N 0.496 121.814 121.223 0.159 0.000 2.079 421 L HA -0.208 4.132 4.340 0.000 0.000 0.210 421 L C 2.802 179.713 176.870 0.068 0.000 1.081 421 L CA 1.268 56.199 54.840 0.152 0.000 0.752 421 L CB -0.432 41.749 42.059 0.203 0.000 0.896 421 L HN 0.275 nan 8.230 nan 0.000 0.433 422 Q N -0.055 119.770 119.800 0.042 0.000 2.124 422 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 422 Q C 2.166 178.165 176.000 -0.001 0.000 0.977 422 Q CA 2.003 57.825 55.803 0.032 0.000 0.850 422 Q CB -0.173 28.597 28.738 0.054 0.000 0.901 422 Q HN 0.487 nan 8.270 nan 0.000 0.429 423 A N -0.094 122.702 122.820 -0.041 0.000 1.855 423 A HA -0.119 4.202 4.320 0.000 0.000 0.213 423 A C 1.978 179.450 177.584 -0.188 0.000 1.195 423 A CA 1.366 53.345 52.037 -0.097 0.000 0.610 423 A CB -0.770 18.167 19.000 -0.105 0.000 0.837 423 A HN 0.552 nan 8.150 nan 0.000 0.444 424 N N -1.539 116.961 118.700 -0.333 0.000 2.188 424 N HA -0.112 4.628 4.740 0.000 0.000 0.184 424 N C -0.123 175.055 175.510 -0.553 0.000 1.018 424 N CA 0.654 53.408 53.050 -0.494 0.000 0.858 424 N CB -0.006 38.060 38.487 -0.702 0.000 0.989 424 N HN 0.529 nan 8.380 nan 0.000 0.426 425 H N -0.189 118.822 119.070 -0.099 0.000 2.336 425 H HA 0.187 4.743 4.556 0.000 0.000 0.230 425 H C -1.720 173.582 175.328 -0.043 0.000 1.426 425 H CA -1.394 54.616 56.048 -0.063 0.000 1.359 425 H CB 1.329 31.059 29.762 -0.054 0.000 1.555 425 H HN 0.378 nan 8.280 nan 0.000 0.512 426 P HA -0.174 nan 4.420 nan 0.000 0.217 426 P C 0.527 177.842 177.300 0.024 0.000 1.151 426 P CA 1.341 64.448 63.100 0.013 0.000 0.849 426 P CB 0.566 32.259 31.700 -0.011 0.000 0.787 427 D N -0.708 119.709 120.400 0.029 0.000 2.369 427 D HA 0.177 4.818 4.640 0.000 0.000 0.211 427 D C 0.697 177.008 176.300 0.019 0.000 1.077 427 D CA 0.018 54.030 54.000 0.020 0.000 0.842 427 D CB 0.258 41.065 40.800 0.012 0.000 0.947 427 D HN 0.142 nan 8.370 nan 0.000 0.509 428 A N 1.477 124.316 122.820 0.031 0.000 2.376 428 A HA 0.220 4.541 4.320 0.000 0.000 0.298 428 A C 0.372 177.960 177.584 0.007 0.000 1.271 428 A CA -0.298 51.740 52.037 0.003 0.000 0.926 428 A CB 0.225 19.206 19.000 -0.031 0.000 1.141 428 A HN -0.015 nan 8.150 nan 0.000 0.539 429 Q N 1.509 121.310 119.800 0.002 0.000 2.259 429 Q HA 0.327 4.667 4.340 0.000 0.000 0.249 429 Q C -0.199 175.808 176.000 0.012 0.000 0.914 429 Q CA -0.631 55.179 55.803 0.012 0.000 0.904 429 Q CB 0.890 29.634 28.738 0.010 0.000 1.213 429 Q HN 0.750 nan 8.270 nan 0.000 0.428 430 Q N -0.154 119.666 119.800 0.033 0.000 2.362 430 Q HA -0.247 4.093 4.340 0.000 0.000 0.220 430 Q C 0.793 176.817 176.000 0.040 0.000 0.713 430 Q CA 0.664 56.492 55.803 0.041 0.000 1.345 430 Q CB -1.696 27.053 28.738 0.018 0.000 1.570 430 Q HN 0.738 nan 8.270 nan 0.000 0.701 431 L N -0.000 121.243 121.223 0.034 0.000 2.012 431 L HA -0.097 4.243 4.340 0.000 0.000 0.210 431 L C 1.994 178.911 176.870 0.078 0.000 1.073 431 L CA 2.415 57.259 54.840 0.006 0.000 0.748 431 L CB -0.668 41.367 42.059 -0.040 0.000 0.891 431 L HN 0.308 nan 8.230 nan 0.000 0.431 432 F N 1.949 121.897 119.950 -0.004 0.000 2.026 432 F HA -0.095 4.432 4.527 0.000 0.000 0.296 432 F C -0.508 175.321 175.800 0.048 0.000 1.133 432 F CA 1.867 59.884 58.000 0.030 0.000 1.188 432 F CB -1.853 37.155 39.000 0.014 0.000 0.968 432 F HN 0.187 nan 8.300 nan 0.000 0.476 433 P HA -0.177 nan 4.420 nan 0.000 0.225 433 P C 1.022 178.262 177.300 -0.099 0.000 1.148 433 P CA 1.628 64.644 63.100 -0.140 0.000 0.779 433 P CB -0.226 31.483 31.700 0.014 0.000 0.780 434 K N -0.329 120.042 120.400 -0.048 0.000 2.103 434 K HA 0.024 4.345 4.320 0.000 0.000 0.204 434 K C 2.236 178.844 176.600 0.014 0.000 1.052 434 K CA 0.866 57.141 56.287 -0.019 0.000 0.945 434 K CB -0.361 32.121 32.500 -0.031 0.000 0.722 434 K HN 0.190 nan 8.250 nan 0.000 0.443 435 L N 0.837 122.062 121.223 0.004 0.000 2.156 435 L HA -0.114 4.226 4.340 0.000 0.000 0.208 435 L C 2.152 179.142 176.870 0.200 0.000 1.095 435 L CA 0.686 55.630 54.840 0.174 0.000 0.770 435 L CB -0.275 41.909 42.059 0.208 0.000 0.914 435 L HN 0.168 nan 8.230 nan 0.000 0.439 436 L N -0.511 120.667 121.223 -0.076 0.000 2.093 436 L HA -0.217 4.123 4.340 0.000 0.000 0.208 436 L C 2.654 179.531 176.870 0.013 0.000 1.085 436 L CA 0.960 55.739 54.840 -0.102 0.000 0.755 436 L CB -0.401 41.510 42.059 -0.247 0.000 0.904 436 L HN 0.292 nan 8.230 nan 0.000 0.435 437 Q N 0.421 120.238 119.800 0.029 0.000 2.119 437 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 437 Q C 2.097 178.187 176.000 0.150 0.000 0.972 437 Q CA 1.493 57.337 55.803 0.068 0.000 0.847 437 Q CB 0.036 28.805 28.738 0.052 0.000 0.903 437 Q HN 0.113 nan 8.270 nan 0.000 0.433 438 K N -0.136 120.404 120.400 0.234 0.000 2.147 438 K HA -0.069 4.251 4.320 0.000 0.000 0.205 438 K C 2.003 178.831 176.600 0.380 0.000 1.049 438 K CA 1.389 57.911 56.287 0.391 0.000 0.936 438 K CB -0.300 32.542 32.500 0.570 0.000 0.722 438 K HN 0.402 nan 8.250 nan 0.000 0.446 439 M N -0.098 119.665 119.600 0.272 0.000 2.175 439 M HA -0.099 4.382 4.480 0.000 0.000 0.264 439 M C 2.211 178.547 176.300 0.060 0.000 1.063 439 M CA 1.459 56.814 55.300 0.092 0.000 1.119 439 M CB -0.234 32.340 32.600 -0.043 0.000 1.377 439 M HN 0.106 nan 8.290 nan 0.000 0.415 440 A N 0.153 123.019 122.820 0.076 0.000 1.929 440 A HA -0.147 4.173 4.320 0.000 0.000 0.216 440 A C 1.714 179.344 177.584 0.077 0.000 1.176 440 A CA 1.587 53.658 52.037 0.056 0.000 0.628 440 A CB -0.558 18.471 19.000 0.049 0.000 0.816 440 A HN 0.349 nan 8.150 nan 0.000 0.444 441 D N 0.232 120.712 120.400 0.134 0.000 2.117 441 D HA -0.127 4.514 4.640 0.000 0.000 0.197 441 D C 1.909 178.256 176.300 0.079 0.000 0.987 441 D CA 1.070 55.172 54.000 0.170 0.000 0.829 441 D CB -0.340 40.663 40.800 0.339 0.000 0.961 441 D HN 0.426 nan 8.370 nan 0.000 0.460 442 L N 0.301 121.541 121.223 0.029 0.000 2.131 442 L HA -0.149 4.192 4.340 0.000 0.000 0.210 442 L C 2.551 179.396 176.870 -0.042 0.000 1.092 442 L CA 0.783 55.534 54.840 -0.149 0.000 0.759 442 L CB -0.159 41.818 42.059 -0.136 0.000 0.903 442 L HN -0.060 nan 8.230 nan 0.000 0.435 443 R N -0.144 120.359 120.500 0.006 0.000 2.096 443 R HA -0.225 4.115 4.340 0.000 0.000 0.235 443 R C 2.295 178.619 176.300 0.040 0.000 1.127 443 R CA 1.393 57.509 56.100 0.026 0.000 0.968 443 R CB -0.082 30.231 30.300 0.022 0.000 0.861 443 R HN 0.206 nan 8.270 nan 0.000 0.440 444 Q N -0.104 119.718 119.800 0.036 0.000 2.187 444 Q HA -0.050 4.290 4.340 0.000 0.000 0.199 444 Q C 1.776 177.799 176.000 0.040 0.000 0.957 444 Q CA 1.151 56.979 55.803 0.042 0.000 0.857 444 Q CB -0.210 28.556 28.738 0.047 0.000 0.929 444 Q HN 0.389 nan 8.270 nan 0.000 0.453 445 L N -0.660 120.568 121.223 0.008 0.000 2.056 445 L HA -0.069 4.271 4.340 0.000 0.000 0.207 445 L C 1.973 178.881 176.870 0.064 0.000 1.078 445 L CA 1.425 56.250 54.840 -0.025 0.000 0.749 445 L CB -0.573 41.372 42.059 -0.190 0.000 0.901 445 L HN 0.131 nan 8.230 nan 0.000 0.433 446 V N -0.829 119.164 119.914 0.132 0.000 2.358 446 V HA -0.272 3.848 4.120 0.000 0.000 0.246 446 V C 2.489 178.717 176.094 0.223 0.000 1.047 446 V CA 2.126 64.579 62.300 0.255 0.000 1.035 446 V CB -0.837 31.110 31.823 0.205 0.000 0.658 446 V HN 0.530 nan 8.190 nan 0.000 0.452 447 T N -0.002 114.636 114.554 0.140 0.000 2.665 447 T HA -0.259 4.091 4.350 0.000 0.000 0.268 447 T C 1.760 176.517 174.700 0.095 0.000 1.035 447 T CA 2.066 64.233 62.100 0.112 0.000 1.151 447 T CB -0.281 68.630 68.868 0.071 0.000 0.862 447 T HN 0.638 nan 8.240 nan 0.000 0.438 448 E N -0.450 119.798 120.200 0.081 0.000 2.150 448 E HA -0.138 4.212 4.350 0.000 0.000 0.193 448 E C 2.068 178.699 176.600 0.053 0.000 0.985 448 E CA 0.882 57.310 56.400 0.047 0.000 0.814 448 E CB -0.155 29.565 29.700 0.033 0.000 0.752 448 E HN 0.586 nan 8.360 nan 0.000 0.466 449 H N 0.824 119.901 119.070 0.011 0.000 2.326 449 H HA -0.006 4.551 4.556 0.000 0.000 0.301 449 H C 1.973 177.288 175.328 -0.021 0.000 1.081 449 H CA 1.787 57.842 56.048 0.012 0.000 1.334 449 H CB -0.099 29.736 29.762 0.123 0.000 1.385 449 H HN 0.146 nan 8.280 nan 0.000 0.504 450 A N 0.388 123.255 122.820 0.078 0.000 1.902 450 A HA -0.234 4.086 4.320 0.000 0.000 0.217 450 A C 2.284 179.786 177.584 -0.136 0.000 1.181 450 A CA 1.837 53.854 52.037 -0.034 0.000 0.623 450 A CB -0.590 18.533 19.000 0.206 0.000 0.818 450 A HN 0.658 nan 8.150 nan 0.000 0.443 451 Q N -0.954 118.806 119.800 -0.066 0.000 2.084 451 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 451 Q C 2.215 178.130 176.000 -0.142 0.000 0.978 451 Q CA 1.710 57.466 55.803 -0.078 0.000 0.844 451 Q CB -0.291 28.421 28.738 -0.043 0.000 0.898 451 Q HN 0.690 nan 8.270 nan 0.000 0.426 452 M N -0.468 119.027 119.600 -0.176 0.000 2.213 452 M HA -0.146 4.335 4.480 0.000 0.000 0.263 452 M C 2.073 178.197 176.300 -0.293 0.000 1.062 452 M CA 0.987 56.153 55.300 -0.224 0.000 1.105 452 M CB -0.118 32.349 32.600 -0.221 0.000 1.385 452 M HN 0.300 nan 8.290 nan 0.000 0.417 453 M N -0.248 119.121 119.600 -0.385 0.000 2.175 453 M HA -0.187 4.293 4.480 0.000 0.000 0.264 453 M C 2.134 178.261 176.300 -0.288 0.000 1.063 453 M CA 1.655 56.701 55.300 -0.424 0.000 1.119 453 M CB -1.054 31.046 32.600 -0.834 0.000 1.377 453 M HN 0.243 nan 8.290 nan 0.000 0.415 454 Q N 0.501 120.159 119.800 -0.237 0.000 2.119 454 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 454 Q C 1.956 177.881 176.000 -0.125 0.000 0.972 454 Q CA 1.589 57.308 55.803 -0.139 0.000 0.847 454 Q CB -0.147 28.536 28.738 -0.092 0.000 0.903 454 Q HN 0.247 nan 8.270 nan 0.000 0.433 455 R N -0.163 120.245 120.500 -0.153 0.000 2.115 455 R HA 0.010 4.351 4.340 0.000 0.000 0.230 455 R C 2.217 178.406 176.300 -0.186 0.000 1.111 455 R CA 1.097 57.104 56.100 -0.155 0.000 0.976 455 R CB -0.365 29.834 30.300 -0.170 0.000 0.870 455 R HN 0.420 nan 8.270 nan 0.000 0.445 456 I N 0.565 121.000 120.570 -0.225 0.000 2.406 456 I HA -0.209 3.961 4.170 0.000 0.000 0.249 456 I C 2.525 178.567 176.117 -0.125 0.000 1.122 456 I CA 0.955 62.100 61.300 -0.259 0.000 1.431 456 I CB -0.207 37.582 38.000 -0.351 0.000 1.087 456 I HN 0.079 nan 8.210 nan 0.000 0.424 457 K N 1.371 121.727 120.400 -0.073 0.000 2.288 457 K HA -0.214 4.107 4.320 0.000 0.000 0.201 457 K C 2.069 178.655 176.600 -0.023 0.000 1.048 457 K CA 1.242 57.523 56.287 -0.010 0.000 0.956 457 K CB 0.193 32.694 32.500 0.002 0.000 0.746 457 K HN -0.004 nan 8.250 nan 0.000 0.461 458 K N 0.184 120.551 120.400 -0.055 0.000 2.168 458 K HA -0.010 4.310 4.320 0.000 0.000 0.201 458 K C 1.782 178.348 176.600 -0.057 0.000 1.049 458 K CA 1.747 58.004 56.287 -0.049 0.000 0.974 458 K CB -0.047 32.420 32.500 -0.056 0.000 0.792 458 K HN 0.220 nan 8.250 nan 0.000 0.463 459 T N -2.003 112.497 114.554 -0.089 0.000 3.040 459 T HA 0.158 4.508 4.350 0.000 0.000 0.252 459 T C 0.425 175.072 174.700 -0.089 0.000 1.064 459 T CA -0.004 62.039 62.100 -0.095 0.000 1.110 459 T CB -0.020 68.768 68.868 -0.133 0.000 0.921 459 T HN -0.054 nan 8.240 nan 0.000 0.480 460 E N 2.482 122.626 120.200 -0.094 0.000 2.122 460 E HA 0.165 4.515 4.350 0.000 0.000 0.288 460 E C 1.226 177.836 176.600 0.015 0.000 1.260 460 E CA -0.072 56.300 56.400 -0.047 0.000 1.344 460 E CB 0.438 30.103 29.700 -0.057 0.000 1.337 460 E HN 0.494 nan 8.360 nan 0.000 0.484 461 T N 0.723 115.282 114.554 0.009 0.000 2.653 461 T HA -0.309 4.041 4.350 0.000 0.000 0.268 461 T C 1.751 176.484 174.700 0.054 0.000 1.035 461 T CA 2.574 64.690 62.100 0.027 0.000 1.154 461 T CB 0.270 69.146 68.868 0.014 0.000 0.862 461 T HN 0.474 nan 8.240 nan 0.000 0.441 462 E N 0.337 120.572 120.200 0.058 0.000 2.358 462 E HA 0.097 4.448 4.350 0.000 0.000 0.195 462 E C 1.432 178.111 176.600 0.132 0.000 1.010 462 E CA 1.154 57.601 56.400 0.078 0.000 0.856 462 E CB -0.876 28.861 29.700 0.060 0.000 0.795 462 E HN 0.854 nan 8.360 nan 0.000 0.504 463 T N 0.049 114.701 114.554 0.163 0.000 2.845 463 T HA 0.446 4.796 4.350 0.000 0.000 0.288 463 T C 0.568 175.469 174.700 0.335 0.000 0.980 463 T CA -0.002 62.267 62.100 0.281 0.000 1.071 463 T CB 1.334 70.353 68.868 0.251 0.000 0.941 463 T HN 0.325 nan 8.240 nan 0.000 0.487 464 S N 3.512 119.459 115.700 0.412 0.000 2.686 464 S HA 0.727 5.197 4.470 0.000 0.000 0.270 464 S C -0.525 174.266 174.600 0.318 0.000 1.194 464 S CA -1.006 57.349 58.200 0.259 0.000 0.990 464 S CB 0.823 64.071 63.200 0.081 0.000 1.029 464 S HN 0.888 nan 8.310 nan 0.000 0.560 465 L N 0.587 121.918 121.223 0.179 0.000 2.470 465 L HA 0.422 4.762 4.340 0.000 0.000 0.268 465 L C -0.670 176.268 176.870 0.114 0.000 0.964 465 L CA -0.484 54.461 54.840 0.175 0.000 0.839 465 L CB 1.619 43.802 42.059 0.207 0.000 1.276 465 L HN 0.979 nan 8.230 nan 0.000 0.403 466 H N 6.722 125.793 119.070 0.002 0.000 3.094 466 H HA 0.074 4.630 4.556 0.000 0.000 0.320 466 H C -1.543 173.796 175.328 0.018 0.000 1.000 466 H CA 0.098 56.136 56.048 -0.018 0.000 1.413 466 H CB 1.047 30.790 29.762 -0.032 0.000 1.405 466 H HN 0.509 nan 8.280 nan 0.000 0.586 467 P HA -0.267 nan 4.420 nan 0.000 0.217 467 P C 1.602 178.956 177.300 0.090 0.000 1.151 467 P CA 1.002 64.062 63.100 -0.068 0.000 0.849 467 P CB 0.256 31.851 31.700 -0.175 0.000 0.787 468 L N -1.233 120.177 121.223 0.311 0.000 2.141 468 L HA -0.075 4.265 4.340 0.000 0.000 0.209 468 L C 2.239 179.208 176.870 0.164 0.000 1.094 468 L CA 1.609 56.601 54.840 0.254 0.000 0.763 468 L CB -1.345 40.882 42.059 0.279 0.000 0.908 468 L HN -0.151 nan 8.230 nan 0.000 0.437 469 L N -0.936 120.426 121.223 0.231 0.000 2.418 469 L HA -0.000 4.340 4.340 0.000 0.000 0.218 469 L C 2.372 179.388 176.870 0.244 0.000 1.125 469 L CA 1.139 56.106 54.840 0.212 0.000 0.835 469 L CB -0.953 41.280 42.059 0.290 0.000 0.953 469 L HN 0.368 nan 8.230 nan 0.000 0.454 470 Q N -0.532 119.381 119.800 0.189 0.000 2.187 470 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 470 Q C 1.783 177.848 176.000 0.109 0.000 0.957 470 Q CA 0.722 56.625 55.803 0.168 0.000 0.857 470 Q CB 0.302 29.107 28.738 0.113 0.000 0.929 470 Q HN 0.457 nan 8.270 nan 0.000 0.453 471 E N 0.479 120.717 120.200 0.062 0.000 2.150 471 E HA -0.073 4.277 4.350 0.000 0.000 0.193 471 E C 2.027 178.600 176.600 -0.046 0.000 0.985 471 E CA 0.571 56.979 56.400 0.013 0.000 0.814 471 E CB 0.028 29.731 29.700 0.005 0.000 0.752 471 E HN 0.409 nan 8.360 nan 0.000 0.466 472 I N -0.413 120.100 120.570 -0.094 0.000 2.277 472 I HA -0.216 3.954 4.170 0.000 0.000 0.243 472 I C 1.441 177.396 176.117 -0.271 0.000 1.094 472 I CA 0.793 61.937 61.300 -0.260 0.000 1.393 472 I CB -0.201 37.579 38.000 -0.366 0.000 1.078 472 I HN 0.010 nan 8.210 nan 0.000 0.417 473 Y N 1.269 121.574 120.300 0.009 0.000 2.477 473 Y HA 0.015 4.566 4.550 0.000 0.000 0.303 473 Y C 2.125 178.039 175.900 0.024 0.000 1.202 473 Y CA 0.163 58.271 58.100 0.013 0.000 1.282 473 Y CB -0.744 37.728 38.460 0.020 0.000 1.071 473 Y HN 0.083 nan 8.280 nan 0.000 0.510 474 K N 0.259 120.722 120.400 0.105 0.000 2.032 474 K HA -0.173 4.147 4.320 0.000 0.000 0.209 474 K C 0.631 177.285 176.600 0.089 0.000 1.048 474 K CA 2.008 58.343 56.287 0.081 0.000 0.927 474 K CB 0.087 32.609 32.500 0.037 0.000 0.712 474 K HN 0.267 nan 8.250 nan 0.000 0.441 475 D N -0.819 119.639 120.400 0.096 0.000 2.500 475 D HA 0.053 4.693 4.640 0.000 0.000 0.217 475 D C 0.470 176.871 176.300 0.169 0.000 1.159 475 D CA -0.100 53.975 54.000 0.124 0.000 0.828 475 D CB 0.466 41.348 40.800 0.137 0.000 1.039 475 D HN 0.192 nan 8.370 nan 0.000 0.512 476 M N 0.000 119.716 119.600 0.193 0.000 2.572 476 M HA 0.000 4.480 4.480 0.000 0.000 0.227 476 M CA 0.000 55.440 55.300 0.234 0.000 0.988 476 M CB 0.000 32.750 32.600 0.250 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411