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 2zy0_1_C DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPXX XXXXXXXXXX XXXXXNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.504 175.510 -0.010 0.000 1.280 227 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 227 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 228 E N 1.848 122.044 120.200 -0.007 0.000 2.033 228 E HA -0.020 4.329 4.350 -0.001 0.000 0.197 228 E C 0.095 176.704 176.600 0.016 0.000 0.955 228 E CA 0.806 57.206 56.400 -0.000 0.000 0.855 228 E CB 0.148 29.846 29.700 -0.004 0.000 0.841 228 E HN 0.610 nan 8.360 nan 0.000 0.476 229 D N -0.704 119.714 120.400 0.030 0.000 2.213 229 D HA -0.005 4.634 4.640 -0.001 0.000 0.205 229 D C 0.175 176.526 176.300 0.086 0.000 0.961 229 D CA 0.693 54.748 54.000 0.092 0.000 0.853 229 D CB 0.409 41.258 40.800 0.082 0.000 0.967 229 D HN -0.006 nan 8.370 nan 0.000 0.496 230 M N 0.664 120.288 119.600 0.039 0.000 2.386 230 M HA 0.331 4.810 4.480 -0.001 0.000 0.245 230 M C -2.721 173.585 176.300 0.010 0.000 0.982 230 M CA -2.430 52.888 55.300 0.030 0.000 0.860 230 M CB 1.638 34.265 32.600 0.045 0.000 1.371 230 M HN -0.325 nan 8.290 nan 0.000 0.425 231 P HA 0.109 nan 4.420 nan 0.000 0.282 231 P C 1.124 178.417 177.300 -0.012 0.000 1.262 231 P CA -0.385 62.710 63.100 -0.009 0.000 0.773 231 P CB 0.682 32.371 31.700 -0.019 0.000 0.879 232 V N 1.229 121.139 119.914 -0.006 0.000 2.720 232 V HA -0.243 3.876 4.120 -0.001 0.000 0.256 232 V C 1.469 177.540 176.094 -0.038 0.000 1.082 232 V CA 1.667 63.944 62.300 -0.038 0.000 1.101 232 V CB -1.386 30.394 31.823 -0.072 0.000 0.693 232 V HN 0.286 nan 8.190 nan 0.000 0.479 233 E N 0.704 120.897 120.200 -0.012 0.000 2.150 233 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 233 E C 2.386 178.977 176.600 -0.016 0.000 0.985 233 E CA 1.050 57.448 56.400 -0.004 0.000 0.814 233 E CB -0.272 29.431 29.700 0.004 0.000 0.752 233 E HN 0.547 nan 8.360 nan 0.000 0.466 234 R N 0.162 120.645 120.500 -0.029 0.000 2.093 234 R HA 0.070 4.409 4.340 -0.001 0.000 0.224 234 R C 2.308 178.574 176.300 -0.057 0.000 1.101 234 R CA 0.767 56.839 56.100 -0.045 0.000 0.979 234 R CB -0.465 29.796 30.300 -0.064 0.000 0.877 234 R HN 0.290 nan 8.270 nan 0.000 0.441 235 I N 0.983 121.523 120.570 -0.050 0.000 2.315 235 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 235 I C 2.525 178.644 176.117 0.002 0.000 1.117 235 I CA 0.876 62.149 61.300 -0.045 0.000 1.404 235 I CB -0.244 37.743 38.000 -0.021 0.000 1.071 235 I HN 0.055 nan 8.210 nan 0.000 0.419 236 L N 0.724 121.941 121.223 -0.010 0.000 2.093 236 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 236 L C 2.435 179.322 176.870 0.028 0.000 1.085 236 L CA 1.719 56.563 54.840 0.007 0.000 0.755 236 L CB -0.212 41.843 42.059 -0.007 0.000 0.904 236 L HN 0.294 nan 8.230 nan 0.000 0.435 237 E N -0.375 119.833 120.200 0.013 0.000 2.150 237 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 237 E C 2.155 178.772 176.600 0.028 0.000 0.985 237 E CA 1.047 57.457 56.400 0.016 0.000 0.814 237 E CB -0.073 29.626 29.700 -0.001 0.000 0.752 237 E HN 0.584 nan 8.360 nan 0.000 0.466 238 A N 1.398 124.226 122.820 0.013 0.000 1.898 238 A HA -0.200 4.119 4.320 -0.001 0.000 0.216 238 A C 1.970 179.686 177.584 0.221 0.000 1.181 238 A CA 1.179 53.233 52.037 0.027 0.000 0.620 238 A CB -0.231 18.652 19.000 -0.195 0.000 0.819 238 A HN 0.068 nan 8.150 nan 0.000 0.442 239 E N 0.086 120.423 120.200 0.228 0.000 2.106 239 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 239 E C 1.986 178.652 176.600 0.110 0.000 0.984 239 E CA 0.969 57.486 56.400 0.194 0.000 0.806 239 E CB -0.356 29.409 29.700 0.108 0.000 0.750 239 E HN 0.686 nan 8.360 nan 0.000 0.458 240 L N 0.134 121.408 121.223 0.085 0.000 2.313 240 L HA 0.018 4.358 4.340 -0.001 0.000 0.214 240 L C 2.347 179.257 176.870 0.065 0.000 1.119 240 L CA 0.652 55.531 54.840 0.065 0.000 0.809 240 L CB -0.309 41.781 42.059 0.051 0.000 0.933 240 L HN 0.008 nan 8.230 nan 0.000 0.449 241 A N 0.001 122.866 122.820 0.075 0.000 2.067 241 A HA -0.047 4.272 4.320 -0.001 0.000 0.217 241 A C 2.041 179.675 177.584 0.083 0.000 1.156 241 A CA 1.389 53.467 52.037 0.069 0.000 0.683 241 A CB -0.366 18.669 19.000 0.060 0.000 0.808 241 A HN 0.310 nan 8.150 nan 0.000 0.455 242 V N -2.843 117.135 119.914 0.107 0.000 3.660 242 V HA 0.210 4.329 4.120 -0.001 0.000 0.276 242 V C 0.520 176.655 176.094 0.068 0.000 1.317 242 V CA 0.172 62.535 62.300 0.104 0.000 1.097 242 V CB -0.813 31.100 31.823 0.150 0.000 0.863 242 V HN 0.423 nan 8.190 nan 0.000 0.438 243 E N 2.803 123.039 120.200 0.060 0.000 2.694 243 E HA 0.141 4.490 4.350 -0.001 0.000 0.250 243 E C -1.465 175.160 176.600 0.041 0.000 0.963 243 E CA -0.917 55.511 56.400 0.046 0.000 0.949 243 E CB 0.090 29.819 29.700 0.048 0.000 0.911 243 E HN 0.516 nan 8.360 nan 0.000 0.500 263 D N 1.645 122.017 120.400 -0.047 0.000 2.392 263 D HA 0.394 5.033 4.640 -0.001 0.000 0.228 263 D C -1.996 174.257 176.300 -0.078 0.000 1.074 263 D CA -2.213 51.748 54.000 -0.064 0.000 0.838 263 D CB 1.834 42.590 40.800 -0.074 0.000 1.067 263 D HN -0.070 nan 8.370 nan 0.000 0.511 264 P HA -0.169 nan 4.420 nan 0.000 0.216 264 P C 1.512 178.747 177.300 -0.109 0.000 1.153 264 P CA 0.594 63.642 63.100 -0.086 0.000 0.858 264 P CB 0.366 32.006 31.700 -0.099 0.000 0.789 265 V N -0.686 119.137 119.914 -0.153 0.000 2.407 265 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 265 V C 2.292 178.245 176.094 -0.235 0.000 1.055 265 V CA 2.425 64.576 62.300 -0.249 0.000 1.049 265 V CB -1.752 29.810 31.823 -0.435 0.000 0.662 265 V HN 0.207 nan 8.190 nan 0.000 0.455 266 T N 0.133 114.582 114.554 -0.175 0.000 2.777 266 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 266 T C 1.842 176.493 174.700 -0.083 0.000 1.040 266 T CA 1.475 63.502 62.100 -0.122 0.000 1.141 266 T CB -0.324 68.491 68.868 -0.090 0.000 0.868 266 T HN 0.474 nan 8.240 nan 0.000 0.444 267 N N 1.044 119.698 118.700 -0.076 0.000 2.142 267 N HA 0.048 4.787 4.740 -0.001 0.000 0.186 267 N C 1.930 177.403 175.510 -0.062 0.000 1.023 267 N CA 0.945 53.961 53.050 -0.057 0.000 0.852 267 N CB -0.226 38.231 38.487 -0.050 0.000 0.998 267 N HN 0.383 nan 8.380 nan 0.000 0.424 268 I N 0.555 121.078 120.570 -0.078 0.000 2.315 268 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 268 I C 2.302 178.381 176.117 -0.062 0.000 1.117 268 I CA 0.675 61.919 61.300 -0.092 0.000 1.404 268 I CB -0.210 37.731 38.000 -0.098 0.000 1.071 268 I HN 0.122 nan 8.210 nan 0.000 0.419 269 C N 0.000 119.271 119.300 -0.049 0.000 2.440 269 C HA -0.152 4.307 4.460 -0.001 0.000 0.278 269 C C 2.874 177.869 174.990 0.008 0.000 1.295 269 C CA 0.823 59.837 59.018 -0.008 0.000 1.738 269 C CB -0.894 26.832 27.740 -0.022 0.000 1.987 269 C HN 0.533 nan 8.230 nan 0.000 0.492 270 Q N 0.732 120.528 119.800 -0.005 0.000 2.084 270 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 270 Q C 2.264 178.280 176.000 0.026 0.000 0.978 270 Q CA 1.899 57.711 55.803 0.014 0.000 0.844 270 Q CB -0.209 28.529 28.738 -0.000 0.000 0.898 270 Q HN 0.674 nan 8.270 nan 0.000 0.426 271 A N 0.374 123.194 122.820 0.000 0.000 1.969 271 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 271 A C 2.175 179.772 177.584 0.022 0.000 1.169 271 A CA 1.377 53.414 52.037 0.000 0.000 0.635 271 A CB -0.621 18.352 19.000 -0.044 0.000 0.810 271 A HN 0.529 nan 8.150 nan 0.000 0.445 272 A N 0.090 122.923 122.820 0.020 0.000 1.873 272 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 272 A C 1.818 179.417 177.584 0.026 0.000 1.186 272 A CA 1.951 54.014 52.037 0.043 0.000 0.616 272 A CB -0.737 18.308 19.000 0.075 0.000 0.823 272 A HN 0.551 nan 8.150 nan 0.000 0.442 273 D N -0.700 119.725 120.400 0.042 0.000 2.123 273 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 273 D C 1.981 178.416 176.300 0.225 0.000 0.992 273 D CA 1.742 55.783 54.000 0.069 0.000 0.833 273 D CB -0.064 40.822 40.800 0.143 0.000 0.954 273 D HN 0.466 nan 8.370 nan 0.000 0.455 274 K N -0.369 120.169 120.400 0.231 0.000 2.009 274 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 274 K C 2.106 178.878 176.600 0.287 0.000 1.049 274 K CA 1.296 57.753 56.287 0.284 0.000 0.929 274 K CB 0.054 32.633 32.500 0.131 0.000 0.714 274 K HN 0.135 nan 8.250 nan 0.000 0.440 275 Q N 0.462 120.345 119.800 0.138 0.000 2.291 275 Q HA -0.068 4.271 4.340 -0.001 0.000 0.205 275 Q C 2.120 178.140 176.000 0.033 0.000 0.970 275 Q CA 0.777 56.633 55.803 0.087 0.000 0.876 275 Q CB 0.000 28.767 28.738 0.048 0.000 0.935 275 Q HN 0.418 nan 8.270 nan 0.000 0.455 276 L N -0.726 120.436 121.223 -0.101 0.000 2.083 276 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 276 L C 2.062 178.825 176.870 -0.179 0.000 1.083 276 L CA 1.020 55.595 54.840 -0.442 0.000 0.752 276 L CB -0.460 40.842 42.059 -1.262 0.000 0.899 276 L HN 0.131 nan 8.230 nan 0.000 0.433 277 F N 0.211 120.297 119.950 0.228 0.000 2.069 277 F HA -0.268 4.259 4.527 -0.001 0.000 0.298 277 F C 2.858 178.773 175.800 0.192 0.000 1.113 277 F CA 1.938 60.142 58.000 0.341 0.000 1.214 277 F CB -1.043 38.100 39.000 0.239 0.000 0.978 277 F HN 0.172 nan 8.300 nan 0.000 0.474 278 T N -1.704 113.041 114.554 0.318 0.000 3.085 278 T HA -0.072 4.278 4.350 -0.001 0.000 0.263 278 T C 1.760 176.569 174.700 0.181 0.000 1.127 278 T CA 0.638 62.865 62.100 0.211 0.000 1.103 278 T CB -0.475 68.486 68.868 0.155 0.000 0.921 278 T HN 0.177 nan 8.240 nan 0.000 0.510 279 L N 1.637 122.942 121.223 0.136 0.000 2.109 279 L HA 0.121 4.460 4.340 -0.001 0.000 0.207 279 L C 2.442 179.438 176.870 0.210 0.000 1.086 279 L CA 1.206 56.119 54.840 0.121 0.000 0.760 279 L CB -0.664 41.398 42.059 0.005 0.000 0.910 279 L HN 0.159 nan 8.230 nan 0.000 0.437 280 V N -0.250 119.776 119.914 0.188 0.000 2.295 280 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 280 V C 2.471 178.669 176.094 0.172 0.000 1.049 280 V CA 2.079 64.493 62.300 0.190 0.000 1.024 280 V CB -0.872 31.086 31.823 0.226 0.000 0.648 280 V HN 0.477 nan 8.190 nan 0.000 0.447 281 E N -0.992 119.319 120.200 0.185 0.000 2.118 281 E HA -0.294 4.056 4.350 -0.001 0.000 0.195 281 E C 1.885 178.567 176.600 0.136 0.000 0.992 281 E CA 1.796 58.285 56.400 0.149 0.000 0.804 281 E CB -0.250 29.539 29.700 0.149 0.000 0.741 281 E HN 0.796 nan 8.360 nan 0.000 0.458 282 W N 1.319 122.610 121.300 -0.016 0.000 2.378 282 W HA -0.160 4.499 4.660 -0.001 0.000 0.313 282 W C 2.388 178.831 176.519 -0.126 0.000 1.197 282 W CA 1.995 59.302 57.345 -0.063 0.000 1.304 282 W CB -0.440 28.973 29.460 -0.079 0.000 1.148 282 W HN 0.001 nan 8.180 nan 0.000 0.494 283 A N 0.749 123.469 122.820 -0.167 0.000 1.908 283 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 283 A C 1.933 179.235 177.584 -0.470 0.000 1.181 283 A CA 2.179 53.795 52.037 -0.702 0.000 0.627 283 A CB -0.836 17.742 19.000 -0.704 0.000 0.818 283 A HN 0.409 nan 8.150 nan 0.000 0.445 284 K N -0.685 119.668 120.400 -0.078 0.000 2.103 284 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 284 K C 2.000 178.586 176.600 -0.023 0.000 1.048 284 K CA 1.680 58.018 56.287 0.085 0.000 0.930 284 K CB -0.169 32.387 32.500 0.092 0.000 0.716 284 K HN 0.406 nan 8.250 nan 0.000 0.444 285 R N 0.266 120.674 120.500 -0.153 0.000 2.313 285 R HA 0.095 4.434 4.340 -0.001 0.000 0.199 285 R C 0.069 176.213 176.300 -0.260 0.000 0.958 285 R CA 0.064 56.062 56.100 -0.169 0.000 1.047 285 R CB 0.215 30.429 30.300 -0.143 0.000 0.955 285 R HN 0.051 nan 8.270 nan 0.000 0.481 286 I N 2.977 123.314 120.570 -0.388 0.000 2.396 286 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 286 I C -2.112 173.958 176.117 -0.079 0.000 1.056 286 I CA -3.327 57.761 61.300 -0.354 0.000 1.365 286 I CB 0.543 38.155 38.000 -0.647 0.000 1.407 286 I HN -0.300 nan 8.210 nan 0.000 0.509 287 P HA -0.053 nan 4.420 nan 0.000 0.260 287 P C 0.181 177.467 177.300 -0.023 0.000 1.172 287 P CA 0.852 63.847 63.100 -0.174 0.000 0.760 287 P CB 0.079 31.637 31.700 -0.236 0.000 0.773 288 H N -0.106 119.021 119.070 0.094 0.000 3.642 288 H HA -0.220 4.335 4.556 -0.001 0.000 0.185 288 H C 1.016 176.434 175.328 0.150 0.000 0.992 288 H CA 1.216 57.306 56.048 0.070 0.000 1.216 288 H CB -2.117 27.635 29.762 -0.016 0.000 1.055 288 H HN 0.484 nan 8.280 nan 0.000 0.351 289 F N 1.791 121.876 119.950 0.225 0.000 2.113 289 F HA -0.077 4.450 4.527 -0.001 0.000 0.297 289 F C 2.302 178.175 175.800 0.123 0.000 1.103 289 F CA 1.906 60.048 58.000 0.237 0.000 1.248 289 F CB -0.148 38.924 39.000 0.120 0.000 0.999 289 F HN 0.040 nan 8.300 nan 0.000 0.475 290 S N 0.018 115.780 115.700 0.103 0.000 2.469 290 S HA -0.181 4.288 4.470 -0.001 0.000 0.238 290 S C 1.555 176.114 174.600 -0.069 0.000 0.998 290 S CA 1.381 59.573 58.200 -0.013 0.000 0.957 290 S CB -0.481 62.766 63.200 0.078 0.000 0.764 290 S HN 0.543 nan 8.310 nan 0.000 0.514 291 E N 0.313 120.497 120.200 -0.026 0.000 2.442 291 E HA 0.139 4.488 4.350 -0.001 0.000 0.195 291 E C -0.083 176.475 176.600 -0.070 0.000 1.030 291 E CA -0.042 56.346 56.400 -0.020 0.000 0.869 291 E CB 0.056 29.783 29.700 0.045 0.000 0.857 291 E HN 0.417 nan 8.360 nan 0.000 0.505 292 L N 2.889 124.029 121.223 -0.138 0.000 2.439 292 L HA 0.160 4.499 4.340 -0.001 0.000 0.269 292 L C -1.933 174.847 176.870 -0.149 0.000 1.179 292 L CA -2.100 52.649 54.840 -0.151 0.000 0.828 292 L CB 0.035 41.970 42.059 -0.206 0.000 1.106 292 L HN -0.118 nan 8.230 nan 0.000 0.467 293 P HA -0.098 nan 4.420 nan 0.000 0.266 293 P C 0.585 177.835 177.300 -0.082 0.000 1.193 293 P CA -0.190 62.867 63.100 -0.071 0.000 0.770 293 P CB 0.777 32.452 31.700 -0.043 0.000 0.836 294 L N 2.612 123.800 121.223 -0.058 0.000 2.013 294 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 294 L C 1.774 178.632 176.870 -0.019 0.000 1.073 294 L CA 2.139 56.954 54.840 -0.042 0.000 0.753 294 L CB -1.032 41.017 42.059 -0.018 0.000 0.890 294 L HN 0.245 nan 8.230 nan 0.000 0.432 295 D N -0.550 119.845 120.400 -0.009 0.000 2.144 295 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 295 D C 1.806 178.118 176.300 0.020 0.000 0.984 295 D CA 1.280 55.286 54.000 0.011 0.000 0.834 295 D CB -0.138 40.669 40.800 0.011 0.000 0.955 295 D HN 0.421 nan 8.370 nan 0.000 0.465 296 D N 0.356 120.757 120.400 0.003 0.000 2.144 296 D HA -0.101 4.538 4.640 -0.001 0.000 0.200 296 D C 2.107 178.427 176.300 0.032 0.000 0.978 296 D CA 0.686 54.697 54.000 0.017 0.000 0.833 296 D CB -0.156 40.642 40.800 -0.004 0.000 0.961 296 D HN 0.324 nan 8.370 nan 0.000 0.470 297 Q N -0.010 119.764 119.800 -0.043 0.000 2.124 297 Q HA -0.088 4.251 4.340 -0.001 0.000 0.202 297 Q C 2.292 178.405 176.000 0.187 0.000 0.977 297 Q CA 0.745 56.523 55.803 -0.042 0.000 0.850 297 Q CB 0.071 28.660 28.738 -0.248 0.000 0.901 297 Q HN 0.176 nan 8.270 nan 0.000 0.429 298 V N 1.079 121.063 119.914 0.117 0.000 2.295 298 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 298 V C 2.140 178.317 176.094 0.140 0.000 1.049 298 V CA 1.594 63.970 62.300 0.127 0.000 1.024 298 V CB -0.420 31.451 31.823 0.081 0.000 0.648 298 V HN 0.332 nan 8.190 nan 0.000 0.447 299 I N -0.421 120.224 120.570 0.125 0.000 2.163 299 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 299 I C 2.330 178.547 176.117 0.167 0.000 1.085 299 I CA 1.662 63.040 61.300 0.130 0.000 1.347 299 I CB -0.384 37.679 38.000 0.105 0.000 1.044 299 I HN 0.249 nan 8.210 nan 0.000 0.408 300 L N 0.003 121.350 121.223 0.206 0.000 2.083 300 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 300 L C 2.481 179.483 176.870 0.220 0.000 1.083 300 L CA 1.343 56.328 54.840 0.241 0.000 0.752 300 L CB -0.459 41.819 42.059 0.365 0.000 0.899 300 L HN 0.305 nan 8.230 nan 0.000 0.433 301 L N -1.022 120.344 121.223 0.238 0.000 2.131 301 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 301 L C 2.757 179.774 176.870 0.245 0.000 1.087 301 L CA 0.820 55.781 54.840 0.201 0.000 0.767 301 L CB -0.362 41.806 42.059 0.182 0.000 0.917 301 L HN 0.143 nan 8.230 nan 0.000 0.441 302 R N -0.073 120.555 120.500 0.215 0.000 2.148 302 R HA -0.072 4.267 4.340 -0.001 0.000 0.227 302 R C 2.132 178.675 176.300 0.406 0.000 1.103 302 R CA 1.183 57.440 56.100 0.262 0.000 0.983 302 R CB -0.230 30.164 30.300 0.157 0.000 0.874 302 R HN 0.326 nan 8.270 nan 0.000 0.451 303 A N -0.174 122.803 122.820 0.262 0.000 2.030 303 A HA 0.107 4.426 4.320 -0.001 0.000 0.215 303 A C 1.963 179.603 177.584 0.094 0.000 1.164 303 A CA 1.073 53.212 52.037 0.170 0.000 0.697 303 A CB 0.124 19.201 19.000 0.127 0.000 0.827 303 A HN 0.390 nan 8.150 nan 0.000 0.457 304 G N -1.123 107.754 108.800 0.129 0.000 2.939 304 G HA2 0.067 4.026 3.960 -0.001 0.000 0.216 304 G HA3 0.067 4.026 3.960 -0.001 0.000 0.216 304 G C 1.306 176.195 174.900 -0.019 0.000 1.125 304 G CA 0.542 45.658 45.100 0.025 0.000 0.766 304 G HN 0.680 nan 8.290 nan 0.000 0.541 305 W N 1.808 123.065 121.300 -0.072 0.000 2.305 305 W HA -0.181 4.479 4.660 -0.001 0.000 0.308 305 W C 1.461 177.908 176.519 -0.119 0.000 1.226 305 W CA 0.968 58.243 57.345 -0.117 0.000 1.253 305 W CB -1.101 28.271 29.460 -0.146 0.000 1.146 305 W HN 0.094 nan 8.180 nan 0.000 0.507 306 N N 1.355 119.584 118.700 -0.785 0.000 2.013 306 N HA -0.206 4.533 4.740 -0.001 0.000 0.195 306 N C 1.697 177.003 175.510 -0.340 0.000 1.051 306 N CA 2.458 55.098 53.050 -0.683 0.000 0.851 306 N CB -0.667 37.316 38.487 -0.841 0.000 1.044 306 N HN 0.378 nan 8.380 nan 0.000 0.422 307 E N 1.034 121.056 120.200 -0.296 0.000 2.070 307 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 307 E C 2.286 178.744 176.600 -0.238 0.000 1.004 307 E CA 0.827 57.089 56.400 -0.230 0.000 0.805 307 E CB -0.280 29.313 29.700 -0.178 0.000 0.744 307 E HN 0.324 nan 8.360 nan 0.000 0.451 308 L N 0.659 121.750 121.223 -0.219 0.000 2.017 308 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 308 L C 2.536 179.220 176.870 -0.310 0.000 1.073 308 L CA 1.022 55.693 54.840 -0.283 0.000 0.745 308 L CB -0.371 41.530 42.059 -0.264 0.000 0.894 308 L HN 0.165 nan 8.230 nan 0.000 0.432 309 L N -0.790 120.314 121.223 -0.200 0.000 2.109 309 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 309 L C 2.462 179.232 176.870 -0.167 0.000 1.086 309 L CA 0.996 55.768 54.840 -0.114 0.000 0.760 309 L CB -0.299 41.781 42.059 0.036 0.000 0.910 309 L HN 0.222 nan 8.230 nan 0.000 0.437 310 I N 0.217 120.614 120.570 -0.289 0.000 2.179 310 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 310 I C 2.816 178.377 176.117 -0.927 0.000 1.088 310 I CA 1.227 62.092 61.300 -0.725 0.000 1.357 310 I CB -0.399 37.370 38.000 -0.386 0.000 1.051 310 I HN 0.184 nan 8.210 nan 0.000 0.409 311 A N -0.304 122.204 122.820 -0.520 0.000 1.933 311 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 311 A C 2.475 179.834 177.584 -0.376 0.000 1.175 311 A CA 2.179 53.972 52.037 -0.407 0.000 0.628 311 A CB -0.688 18.130 19.000 -0.303 0.000 0.814 311 A HN 0.366 nan 8.150 nan 0.000 0.444 312 S N -0.535 114.944 115.700 -0.369 0.000 2.348 312 S HA -0.121 4.349 4.470 -0.001 0.000 0.221 312 S C 1.664 176.187 174.600 -0.128 0.000 1.033 312 S CA 1.720 59.776 58.200 -0.240 0.000 1.010 312 S CB -0.552 62.516 63.200 -0.221 0.000 0.891 312 S HN 0.848 nan 8.310 nan 0.000 0.442 313 F N 1.592 121.484 119.950 -0.095 0.000 2.365 313 F HA 0.147 4.673 4.527 -0.001 0.000 0.300 313 F C 2.072 177.827 175.800 -0.074 0.000 1.090 313 F CA 0.690 58.644 58.000 -0.077 0.000 1.408 313 F CB -1.072 37.878 39.000 -0.083 0.000 1.060 313 F HN 0.012 nan 8.300 nan 0.000 0.534 314 S N -0.086 115.369 115.700 -0.409 0.000 2.345 314 S HA -0.218 4.251 4.470 -0.001 0.000 0.220 314 S C 2.034 176.582 174.600 -0.086 0.000 1.031 314 S CA 1.291 59.343 58.200 -0.246 0.000 0.996 314 S CB -0.866 62.105 63.200 -0.381 0.000 0.882 314 S HN 0.631 nan 8.310 nan 0.000 0.445 315 H N 1.383 120.358 119.070 -0.158 0.000 2.457 315 H HA 0.102 4.657 4.556 -0.001 0.000 0.294 315 H C 2.299 177.600 175.328 -0.046 0.000 1.064 315 H CA 1.048 57.039 56.048 -0.095 0.000 1.330 315 H CB -0.051 29.649 29.762 -0.104 0.000 1.395 315 H HN 0.214 nan 8.280 nan 0.000 0.541 316 R N 0.150 120.682 120.500 0.054 0.000 2.237 316 R HA -0.023 4.316 4.340 -0.001 0.000 0.219 316 R C 1.179 177.488 176.300 0.015 0.000 1.080 316 R CA 1.024 57.151 56.100 0.045 0.000 0.995 316 R CB 0.277 30.621 30.300 0.074 0.000 0.875 316 R HN 0.132 nan 8.270 nan 0.000 0.462 317 S N 0.412 116.113 115.700 0.002 0.000 2.540 317 S HA 0.056 4.525 4.470 -0.001 0.000 0.218 317 S C 1.517 176.101 174.600 -0.027 0.000 0.977 317 S CA -0.155 58.056 58.200 0.019 0.000 0.918 317 S CB 0.201 63.433 63.200 0.055 0.000 0.806 317 S HN 0.445 nan 8.310 nan 0.000 0.496 318 I N -0.098 120.415 120.570 -0.094 0.000 2.502 318 I HA -0.130 4.039 4.170 -0.001 0.000 0.258 318 I C 2.112 178.191 176.117 -0.064 0.000 1.172 318 I CA 1.217 62.452 61.300 -0.109 0.000 1.430 318 I CB -0.466 37.414 38.000 -0.199 0.000 1.086 318 I HN 0.214 nan 8.210 nan 0.000 0.440 319 A N 1.801 124.598 122.820 -0.038 0.000 1.898 319 A HA 0.134 4.454 4.320 -0.001 0.000 0.214 319 A C 1.458 179.045 177.584 0.006 0.000 1.183 319 A CA 1.064 53.095 52.037 -0.010 0.000 0.622 319 A CB -0.872 18.136 19.000 0.012 0.000 0.824 319 A HN 0.409 nan 8.150 nan 0.000 0.444 320 V N -2.522 117.408 119.914 0.027 0.000 2.881 320 V HA 0.292 4.411 4.120 -0.001 0.000 0.303 320 V C 0.877 176.976 176.094 0.009 0.000 1.070 320 V CA -0.646 61.673 62.300 0.031 0.000 1.074 320 V CB 0.939 32.819 31.823 0.095 0.000 1.012 320 V HN 0.363 nan 8.190 nan 0.000 0.482 321 K N 1.138 121.539 120.400 0.003 0.000 1.995 321 K HA 0.096 4.415 4.320 -0.001 0.000 0.207 321 K C 0.134 176.718 176.600 -0.026 0.000 1.041 321 K CA 1.227 57.512 56.287 -0.004 0.000 0.942 321 K CB -0.037 32.471 32.500 0.012 0.000 0.731 321 K HN 0.804 nan 8.250 nan 0.000 0.439 322 D N 0.095 120.452 120.400 -0.071 0.000 2.513 322 D HA 0.371 5.010 4.640 -0.001 0.000 0.295 322 D C -0.243 175.884 176.300 -0.288 0.000 1.202 322 D CA 0.117 54.004 54.000 -0.190 0.000 0.849 322 D CB 1.065 41.713 40.800 -0.254 0.000 1.116 322 D HN 0.354 nan 8.370 nan 0.000 0.502 323 G N 0.134 108.920 108.800 -0.023 0.000 2.336 323 G HA2 0.374 4.334 3.960 -0.001 0.000 0.286 323 G HA3 0.374 4.334 3.960 -0.001 0.000 0.286 323 G C -1.535 173.452 174.900 0.145 0.000 1.269 323 G CA -0.696 44.508 45.100 0.174 0.000 0.873 323 G HN 0.226 nan 8.290 nan 0.000 0.494 324 I N -2.069 118.631 120.570 0.218 0.000 2.769 324 I HA 0.805 4.974 4.170 -0.001 0.000 0.298 324 I C -0.893 175.294 176.117 0.117 0.000 1.128 324 I CA -1.238 60.135 61.300 0.122 0.000 1.031 324 I CB 2.510 40.522 38.000 0.020 0.000 1.235 324 I HN 0.607 nan 8.210 nan 0.000 0.423 325 L N 5.708 126.966 121.223 0.059 0.000 2.255 325 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 325 L C -0.605 176.197 176.870 -0.114 0.000 1.046 325 L CA -0.571 54.188 54.840 -0.134 0.000 0.816 325 L CB 0.746 42.738 42.059 -0.111 0.000 1.197 325 L HN 0.613 nan 8.230 nan 0.000 0.427 326 L N 4.506 125.632 121.223 -0.162 0.000 2.452 326 L HA 0.187 4.526 4.340 -0.001 0.000 0.267 326 L C 1.622 178.436 176.870 -0.094 0.000 1.188 326 L CA 0.032 54.797 54.840 -0.124 0.000 0.821 326 L CB 0.986 42.972 42.059 -0.121 0.000 1.102 326 L HN 0.785 nan 8.230 nan 0.000 0.470 327 A N 0.805 123.596 122.820 -0.047 0.000 2.125 327 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 327 A C 2.008 179.576 177.584 -0.025 0.000 1.156 327 A CA 1.706 53.731 52.037 -0.020 0.000 0.671 327 A CB -0.848 18.157 19.000 0.009 0.000 0.794 327 A HN 0.925 nan 8.150 nan 0.000 0.459 328 T N -4.177 110.354 114.554 -0.039 0.000 3.035 328 T HA 0.326 4.675 4.350 -0.001 0.000 0.268 328 T C 1.563 176.237 174.700 -0.043 0.000 1.109 328 T CA 1.237 63.318 62.100 -0.032 0.000 1.119 328 T CB -0.075 68.774 68.868 -0.031 0.000 0.900 328 T HN 1.563 nan 8.240 nan 0.000 0.503 329 G N 0.575 109.329 108.800 -0.078 0.000 2.213 329 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.226 329 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.226 329 G C -0.121 174.690 174.900 -0.148 0.000 0.992 329 G CA -0.159 44.884 45.100 -0.095 0.000 0.632 329 G HN 0.453 nan 8.290 nan 0.000 0.511 330 L N 1.251 122.399 121.223 -0.125 0.000 2.436 330 L HA 0.569 4.908 4.340 -0.001 0.000 0.265 330 L C 0.537 177.288 176.870 -0.198 0.000 1.168 330 L CA -0.399 54.387 54.840 -0.090 0.000 0.815 330 L CB 0.435 42.474 42.059 -0.032 0.000 1.109 330 L HN 0.255 nan 8.230 nan 0.000 0.462 331 H N 0.240 119.327 119.070 0.029 0.000 2.459 331 H HA 0.545 5.100 4.556 -0.001 0.000 0.332 331 H C -0.612 174.753 175.328 0.062 0.000 1.094 331 H CA -0.520 55.558 56.048 0.051 0.000 1.224 331 H CB 1.739 31.538 29.762 0.062 0.000 1.449 331 H HN 0.230 nan 8.280 nan 0.000 0.484 332 V N 3.364 123.396 119.914 0.197 0.000 2.334 332 V HA 0.108 4.227 4.120 -0.001 0.000 0.281 332 V C -0.124 176.097 176.094 0.211 0.000 1.016 332 V CA -0.660 61.731 62.300 0.153 0.000 0.832 332 V CB 0.444 32.346 31.823 0.131 0.000 0.999 332 V HN 0.805 nan 8.190 nan 0.000 0.439 333 H N 3.894 122.978 119.070 0.023 0.000 2.562 333 H HA 0.343 4.898 4.556 -0.001 0.000 0.352 333 H C 1.475 176.705 175.328 -0.163 0.000 1.125 333 H CA -0.190 55.869 56.048 0.018 0.000 1.379 333 H CB 0.916 30.678 29.762 -0.001 0.000 1.464 333 H HN 0.528 nan 8.280 nan 0.000 0.563 334 R N 2.239 122.590 120.500 -0.248 0.000 2.191 334 R HA -0.323 4.016 4.340 -0.001 0.000 0.248 334 R C 1.522 177.798 176.300 -0.040 0.000 1.127 334 R CA 2.708 58.729 56.100 -0.130 0.000 0.943 334 R CB -0.488 29.775 30.300 -0.062 0.000 0.891 334 R HN 0.777 nan 8.270 nan 0.000 0.439 335 N N -0.422 118.432 118.700 0.256 0.000 2.188 335 N HA -0.133 4.606 4.740 -0.001 0.000 0.184 335 N C 1.779 177.310 175.510 0.035 0.000 1.018 335 N CA 1.115 54.235 53.050 0.117 0.000 0.858 335 N CB -0.158 38.367 38.487 0.065 0.000 0.989 335 N HN 0.084 nan 8.380 nan 0.000 0.426 336 S N 0.215 115.909 115.700 -0.009 0.000 2.382 336 S HA -0.035 4.434 4.470 -0.001 0.000 0.228 336 S C 1.957 176.464 174.600 -0.155 0.000 1.027 336 S CA 1.127 59.285 58.200 -0.070 0.000 0.991 336 S CB -0.226 62.942 63.200 -0.052 0.000 0.823 336 S HN 0.437 nan 8.310 nan 0.000 0.469 337 A N -0.073 122.542 122.820 -0.341 0.000 1.929 337 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 337 A C 1.858 179.325 177.584 -0.195 0.000 1.176 337 A CA 1.818 53.585 52.037 -0.450 0.000 0.628 337 A CB -1.088 17.175 19.000 -1.229 0.000 0.816 337 A HN 0.774 nan 8.150 nan 0.000 0.444 338 H N 1.039 119.993 119.070 -0.193 0.000 2.353 338 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 338 H C 2.312 177.612 175.328 -0.046 0.000 1.090 338 H CA 2.209 58.211 56.048 -0.077 0.000 1.327 338 H CB -0.054 29.683 29.762 -0.043 0.000 1.383 338 H HN 0.525 nan 8.280 nan 0.000 0.508 339 S N -0.679 115.025 115.700 0.006 0.000 2.474 339 S HA -0.017 4.452 4.470 -0.001 0.000 0.235 339 S C 1.924 176.484 174.600 -0.067 0.000 0.997 339 S CA 0.566 58.751 58.200 -0.024 0.000 0.949 339 S CB -0.169 63.037 63.200 0.010 0.000 0.766 339 S HN 0.528 nan 8.310 nan 0.000 0.517 340 A N 0.449 123.220 122.820 -0.081 0.000 2.387 340 A HA 0.640 4.960 4.320 -0.001 0.000 0.234 340 A C 1.520 179.089 177.584 -0.024 0.000 1.253 340 A CA 0.191 52.194 52.037 -0.056 0.000 0.894 340 A CB -0.881 18.077 19.000 -0.070 0.000 0.963 340 A HN 1.442 nan 8.150 nan 0.000 0.508 341 G N -0.676 108.078 108.800 -0.076 0.000 2.221 341 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.265 341 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.265 341 G C 0.554 175.489 174.900 0.058 0.000 1.041 341 G CA 0.802 45.879 45.100 -0.037 0.000 0.807 341 G HN 1.663 nan 8.290 nan 0.000 0.502 342 V N -3.303 116.630 119.914 0.031 0.000 3.017 342 V HA 0.688 4.807 4.120 -0.001 0.000 0.354 342 V C 1.796 177.928 176.094 0.063 0.000 1.389 342 V CA 0.941 63.283 62.300 0.070 0.000 1.163 342 V CB 0.053 31.918 31.823 0.071 0.000 1.178 342 V HN 0.753 nan 8.190 nan 0.000 0.547 343 G N 1.243 110.073 108.800 0.049 0.000 2.418 343 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 343 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 343 G C 1.560 176.566 174.900 0.178 0.000 1.158 343 G CA 1.335 46.518 45.100 0.139 0.000 0.771 343 G HN 0.863 nan 8.290 nan 0.000 0.545 344 A N 0.647 123.549 122.820 0.136 0.000 1.883 344 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 344 A C 2.366 180.016 177.584 0.110 0.000 1.186 344 A CA 1.738 53.847 52.037 0.119 0.000 0.624 344 A CB -0.419 18.642 19.000 0.103 0.000 0.822 344 A HN 0.398 nan 8.150 nan 0.000 0.444 345 I N -2.044 118.583 120.570 0.095 0.000 2.353 345 I HA -0.083 4.086 4.170 -0.001 0.000 0.248 345 I C 2.075 178.240 176.117 0.080 0.000 1.119 345 I CA 0.937 62.267 61.300 0.049 0.000 1.417 345 I CB -0.429 37.528 38.000 -0.073 0.000 1.078 345 I HN 0.371 nan 8.210 nan 0.000 0.421 346 F N 1.245 121.183 119.950 -0.021 0.000 2.126 346 F HA -0.271 4.255 4.527 -0.001 0.000 0.299 346 F C 2.158 177.966 175.800 0.014 0.000 1.096 346 F CA 1.983 59.984 58.000 0.001 0.000 1.255 346 F CB -0.269 38.730 39.000 -0.000 0.000 0.997 346 F HN 0.121 nan 8.300 nan 0.000 0.479 347 D N -0.224 120.322 120.400 0.244 0.000 2.144 347 D HA -0.134 4.505 4.640 -0.001 0.000 0.199 347 D C 2.384 178.706 176.300 0.036 0.000 0.984 347 D CA 1.033 55.113 54.000 0.133 0.000 0.834 347 D CB -0.261 40.614 40.800 0.125 0.000 0.955 347 D HN 0.283 nan 8.370 nan 0.000 0.465 348 R N 0.149 120.664 120.500 0.026 0.000 2.096 348 R HA -0.066 4.274 4.340 -0.001 0.000 0.235 348 R C 2.302 178.572 176.300 -0.050 0.000 1.127 348 R CA 0.619 56.714 56.100 -0.008 0.000 0.968 348 R CB -0.313 29.987 30.300 0.000 0.000 0.861 348 R HN 0.120 nan 8.270 nan 0.000 0.440 349 V N 1.625 121.490 119.914 -0.081 0.000 2.261 349 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 349 V C 2.409 178.420 176.094 -0.138 0.000 1.047 349 V CA 1.671 63.895 62.300 -0.127 0.000 1.015 349 V CB -0.467 31.264 31.823 -0.154 0.000 0.642 349 V HN 0.280 nan 8.190 nan 0.000 0.446 350 L N 0.482 121.615 121.223 -0.150 0.000 1.989 350 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 350 L C 2.857 179.685 176.870 -0.069 0.000 1.071 350 L CA 2.383 57.156 54.840 -0.112 0.000 0.749 350 L CB -1.048 40.966 42.059 -0.074 0.000 0.890 350 L HN 0.624 nan 8.230 nan 0.000 0.431 351 T N -3.673 110.853 114.554 -0.047 0.000 2.896 351 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 351 T C 1.596 176.267 174.700 -0.047 0.000 1.050 351 T CA 1.065 63.142 62.100 -0.037 0.000 1.140 351 T CB -0.132 68.724 68.868 -0.020 0.000 0.877 351 T HN 0.345 nan 8.240 nan 0.000 0.457 352 E N 0.293 120.459 120.200 -0.057 0.000 2.190 352 E HA 0.260 4.609 4.350 -0.001 0.000 0.191 352 E C 1.932 178.485 176.600 -0.079 0.000 0.978 352 E CA 0.378 56.741 56.400 -0.063 0.000 0.839 352 E CB 0.139 29.802 29.700 -0.061 0.000 0.787 352 E HN 0.461 nan 8.360 nan 0.000 0.473 353 L N -0.542 120.622 121.223 -0.098 0.000 2.630 353 L HA 0.039 4.379 4.340 -0.001 0.000 0.180 353 L C 2.249 179.056 176.870 -0.104 0.000 1.221 353 L CA 0.117 54.887 54.840 -0.116 0.000 0.853 353 L CB -0.483 41.476 42.059 -0.167 0.000 1.172 353 L HN -0.058 nan 8.230 nan 0.000 0.508 354 V N 0.148 119.995 119.914 -0.112 0.000 2.278 354 V HA -0.319 3.800 4.120 -0.001 0.000 0.251 354 V C 2.640 178.687 176.094 -0.078 0.000 1.062 354 V CA 2.349 64.591 62.300 -0.096 0.000 1.038 354 V CB -0.745 31.025 31.823 -0.090 0.000 0.646 354 V HN 0.382 nan 8.190 nan 0.000 0.447 355 S N -0.516 115.143 115.700 -0.067 0.000 2.348 355 S HA -0.175 4.294 4.470 -0.001 0.000 0.221 355 S C 1.994 176.562 174.600 -0.053 0.000 1.033 355 S CA 1.284 59.452 58.200 -0.054 0.000 1.010 355 S CB -0.298 62.875 63.200 -0.045 0.000 0.891 355 S HN 0.496 nan 8.310 nan 0.000 0.442 356 K N 1.008 121.374 120.400 -0.056 0.000 2.217 356 K HA 0.153 4.473 4.320 -0.001 0.000 0.202 356 K C 1.983 178.552 176.600 -0.052 0.000 1.051 356 K CA 0.722 56.978 56.287 -0.053 0.000 0.952 356 K CB -0.441 32.026 32.500 -0.056 0.000 0.736 356 K HN 0.423 nan 8.250 nan 0.000 0.453 357 M N 0.146 119.714 119.600 -0.054 0.000 2.067 357 M HA -0.145 4.334 4.480 -0.001 0.000 0.260 357 M C 2.473 178.740 176.300 -0.054 0.000 1.069 357 M CA 1.601 56.878 55.300 -0.039 0.000 1.117 357 M CB -0.336 32.244 32.600 -0.034 0.000 1.334 357 M HN 0.052 nan 8.290 nan 0.000 0.407 358 R N 0.621 121.079 120.500 -0.071 0.000 2.083 358 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 358 R C 1.527 177.799 176.300 -0.047 0.000 1.137 358 R CA 2.280 58.340 56.100 -0.067 0.000 0.951 358 R CB -0.305 29.957 30.300 -0.062 0.000 0.851 358 R HN 0.273 nan 8.270 nan 0.000 0.434 359 D N 0.608 120.982 120.400 -0.042 0.000 2.116 359 D HA -0.220 4.420 4.640 -0.001 0.000 0.193 359 D C 1.785 178.063 176.300 -0.037 0.000 0.998 359 D CA 2.128 56.106 54.000 -0.035 0.000 0.836 359 D CB -0.147 40.632 40.800 -0.035 0.000 0.951 359 D HN 0.542 nan 8.370 nan 0.000 0.449 360 M N -1.113 118.459 119.600 -0.046 0.000 2.428 360 M HA 0.216 4.696 4.480 -0.001 0.000 0.239 360 M C -0.375 175.886 176.300 -0.065 0.000 1.121 360 M CA 0.175 55.437 55.300 -0.062 0.000 1.019 360 M CB 0.287 32.841 32.600 -0.076 0.000 1.485 360 M HN -0.255 nan 8.290 nan 0.000 0.484 361 Q N 1.859 121.638 119.800 -0.034 0.000 2.434 361 Q HA -0.142 4.197 4.340 -0.001 0.000 0.299 361 Q C -0.068 175.951 176.000 0.032 0.000 1.286 361 Q CA 0.800 56.600 55.803 -0.004 0.000 0.872 361 Q CB -1.635 27.116 28.738 0.022 0.000 1.193 361 Q HN 0.790 nan 8.270 nan 0.000 0.466 362 M N 2.029 121.653 119.600 0.041 0.000 2.286 362 M HA -0.047 4.432 4.480 -0.001 0.000 0.365 362 M C 0.389 176.864 176.300 0.292 0.000 1.443 362 M CA 0.812 56.182 55.300 0.117 0.000 0.951 362 M CB 0.304 32.982 32.600 0.130 0.000 1.961 362 M HN 0.287 nan 8.290 nan 0.000 0.468 363 D N 4.259 124.809 120.400 0.250 0.000 2.388 363 D HA 0.219 4.858 4.640 -0.001 0.000 0.254 363 D C 0.301 176.654 176.300 0.089 0.000 1.111 363 D CA -0.508 53.651 54.000 0.265 0.000 0.993 363 D CB 0.737 41.727 40.800 0.318 0.000 1.118 363 D HN 0.578 nan 8.370 nan 0.000 0.502 364 K N -0.624 119.809 120.400 0.055 0.000 2.147 364 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 364 K C 1.787 178.319 176.600 -0.113 0.000 1.049 364 K CA 1.549 57.774 56.287 -0.104 0.000 0.936 364 K CB -0.266 32.237 32.500 0.005 0.000 0.722 364 K HN 0.490 nan 8.250 nan 0.000 0.446 365 T N 1.187 115.687 114.554 -0.090 0.000 2.737 365 T HA -0.136 4.213 4.350 -0.001 0.000 0.265 365 T C 1.574 176.143 174.700 -0.219 0.000 1.038 365 T CA 1.304 63.278 62.100 -0.211 0.000 1.144 365 T CB -0.170 68.415 68.868 -0.472 0.000 0.866 365 T HN 0.323 nan 8.240 nan 0.000 0.434 366 E N 0.655 120.760 120.200 -0.160 0.000 2.110 366 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 366 E C 2.140 178.694 176.600 -0.076 0.000 0.988 366 E CA 0.709 57.075 56.400 -0.057 0.000 0.804 366 E CB -0.270 29.470 29.700 0.066 0.000 0.745 366 E HN 0.246 nan 8.360 nan 0.000 0.458 367 L N 0.645 121.769 121.223 -0.166 0.000 1.994 367 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 367 L C 2.218 179.003 176.870 -0.141 0.000 1.071 367 L CA 2.373 57.063 54.840 -0.249 0.000 0.745 367 L CB -0.931 40.783 42.059 -0.574 0.000 0.892 367 L HN 0.081 nan 8.230 nan 0.000 0.431 368 G N -1.170 107.583 108.800 -0.078 0.000 2.440 368 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 368 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 368 G C 1.573 176.540 174.900 0.112 0.000 1.154 368 G CA 1.033 46.180 45.100 0.078 0.000 0.767 368 G HN 0.566 nan 8.290 nan 0.000 0.552 369 C N 0.195 119.520 119.300 0.042 0.000 2.413 369 C HA 0.037 4.496 4.460 -0.001 0.000 0.276 369 C C 2.900 177.948 174.990 0.097 0.000 1.236 369 C CA 0.567 59.632 59.018 0.078 0.000 1.735 369 C CB -1.130 26.650 27.740 0.066 0.000 2.031 369 C HN 0.434 nan 8.230 nan 0.000 0.474 370 L N 0.211 121.460 121.223 0.043 0.000 2.042 370 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 370 L C 2.915 179.791 176.870 0.010 0.000 1.076 370 L CA 1.608 56.456 54.840 0.014 0.000 0.749 370 L CB -0.616 41.417 42.059 -0.043 0.000 0.893 370 L HN 0.379 nan 8.230 nan 0.000 0.432 371 R N -0.365 120.134 120.500 -0.003 0.000 2.096 371 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 371 R C 2.362 178.766 176.300 0.174 0.000 1.127 371 R CA 1.242 57.335 56.100 -0.011 0.000 0.968 371 R CB -0.407 29.785 30.300 -0.179 0.000 0.861 371 R HN 0.358 nan 8.270 nan 0.000 0.440 372 A N 1.137 124.081 122.820 0.207 0.000 1.929 372 A HA -0.088 4.231 4.320 -0.001 0.000 0.216 372 A C 2.115 179.731 177.584 0.053 0.000 1.176 372 A CA 0.962 53.034 52.037 0.058 0.000 0.628 372 A CB -0.346 18.703 19.000 0.081 0.000 0.816 372 A HN 0.153 nan 8.150 nan 0.000 0.444 373 I N -0.426 120.238 120.570 0.156 0.000 2.226 373 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 373 I C 2.323 178.519 176.117 0.132 0.000 1.100 373 I CA 1.094 62.516 61.300 0.204 0.000 1.374 373 I CB -0.255 37.855 38.000 0.183 0.000 1.057 373 I HN 0.152 nan 8.210 nan 0.000 0.413 374 V N 0.575 120.523 119.914 0.057 0.000 2.343 374 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 374 V C 2.373 178.481 176.094 0.022 0.000 1.051 374 V CA 1.665 63.977 62.300 0.021 0.000 1.036 374 V CB -0.493 31.308 31.823 -0.036 0.000 0.654 374 V HN 0.355 nan 8.190 nan 0.000 0.451 375 L N -0.382 120.822 121.223 -0.032 0.000 2.046 375 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 375 L C 1.272 178.099 176.870 -0.072 0.000 1.077 375 L CA 1.777 56.543 54.840 -0.122 0.000 0.747 375 L CB -0.469 41.392 42.059 -0.329 0.000 0.896 375 L HN 0.293 nan 8.230 nan 0.000 0.432 376 F N 0.540 120.578 119.950 0.147 0.000 2.640 376 F HA 0.158 4.684 4.527 -0.001 0.000 0.354 376 F C 0.495 176.368 175.800 0.122 0.000 1.213 376 F CA -0.672 57.416 58.000 0.146 0.000 1.314 376 F CB -0.718 38.362 39.000 0.133 0.000 1.679 376 F HN 0.132 nan 8.300 nan 0.000 0.622 377 N N 3.404 122.256 118.700 0.253 0.000 2.469 377 N HA 0.184 4.923 4.740 -0.001 0.000 0.239 377 N C -1.722 173.882 175.510 0.156 0.000 1.053 377 N CA -2.468 50.685 53.050 0.171 0.000 0.937 377 N CB 0.965 39.522 38.487 0.118 0.000 1.163 377 N HN -0.010 nan 8.380 nan 0.000 0.509 378 P HA 0.053 nan 4.420 nan 0.000 0.241 378 P C -0.213 177.137 177.300 0.083 0.000 1.191 378 P CA 0.576 63.741 63.100 0.108 0.000 0.771 378 P CB 0.522 32.279 31.700 0.096 0.000 0.929 379 D N -0.360 120.087 120.400 0.078 0.000 2.347 379 D HA 0.000 4.640 4.640 -0.001 0.000 0.213 379 D C 0.402 176.739 176.300 0.062 0.000 0.985 379 D CA 0.512 54.548 54.000 0.061 0.000 0.879 379 D CB -0.234 40.596 40.800 0.050 0.000 0.919 379 D HN 0.105 nan 8.370 nan 0.000 0.526 380 S N 2.157 117.903 115.700 0.077 0.000 2.544 380 S HA 0.011 4.480 4.470 -0.001 0.000 0.290 380 S C 0.581 175.223 174.600 0.070 0.000 1.276 380 S CA -0.169 58.079 58.200 0.081 0.000 1.075 380 S CB 0.831 64.093 63.200 0.103 0.000 0.849 380 S HN 0.001 nan 8.310 nan 0.000 0.494 381 K N 2.117 122.556 120.400 0.064 0.000 2.368 381 K HA 0.319 4.638 4.320 -0.001 0.000 0.282 381 K C 1.365 177.999 176.600 0.057 0.000 1.035 381 K CA 0.580 56.900 56.287 0.055 0.000 0.973 381 K CB 0.467 32.997 32.500 0.050 0.000 0.957 381 K HN 0.983 nan 8.250 nan 0.000 0.474 382 G N 1.236 110.065 108.800 0.048 0.000 2.259 382 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 382 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 382 G C -0.140 174.786 174.900 0.043 0.000 1.001 382 G CA -0.577 44.550 45.100 0.044 0.000 0.627 382 G HN 0.422 nan 8.290 nan 0.000 0.501 383 L N 2.894 124.147 121.223 0.051 0.000 2.700 383 L HA 0.262 4.602 4.340 -0.001 0.000 0.276 383 L C 2.185 179.074 176.870 0.033 0.000 1.200 383 L CA 1.299 56.168 54.840 0.049 0.000 0.951 383 L CB 0.767 42.863 42.059 0.062 0.000 1.226 383 L HN 0.624 nan 8.230 nan 0.000 0.489 384 S N 3.062 118.776 115.700 0.024 0.000 2.356 384 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 384 S C 1.005 175.610 174.600 0.009 0.000 1.032 384 S CA 0.958 59.166 58.200 0.013 0.000 1.005 384 S CB -0.154 63.049 63.200 0.006 0.000 0.867 384 S HN 0.670 nan 8.310 nan 0.000 0.449 385 N N 2.039 120.744 118.700 0.008 0.000 2.776 385 N HA 0.456 5.195 4.740 -0.001 0.000 0.245 385 N C -2.603 172.913 175.510 0.011 0.000 1.121 385 N CA -2.324 50.727 53.050 0.002 0.000 0.852 385 N CB 1.697 40.176 38.487 -0.014 0.000 1.142 385 N HN 0.096 nan 8.380 nan 0.000 0.514 386 P HA 0.131 nan 4.420 nan 0.000 0.231 386 P C 0.789 178.103 177.300 0.023 0.000 1.168 386 P CA 0.337 63.457 63.100 0.033 0.000 0.779 386 P CB 0.429 32.151 31.700 0.037 0.000 0.844 387 A N 0.265 123.088 122.820 0.006 0.000 1.968 387 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 387 A C 2.299 179.867 177.584 -0.027 0.000 1.169 387 A CA 1.476 53.511 52.037 -0.005 0.000 0.638 387 A CB -0.967 18.028 19.000 -0.009 0.000 0.812 387 A HN 0.085 nan 8.150 nan 0.000 0.446 388 E N -0.148 120.029 120.200 -0.039 0.000 2.158 388 E HA -0.053 4.296 4.350 -0.001 0.000 0.191 388 E C 1.715 178.253 176.600 -0.103 0.000 0.982 388 E CA 1.187 57.539 56.400 -0.079 0.000 0.823 388 E CB -0.239 29.413 29.700 -0.081 0.000 0.766 388 E HN 0.240 nan 8.360 nan 0.000 0.468 389 V N 0.692 120.581 119.914 -0.041 0.000 2.548 389 V HA -0.147 3.973 4.120 -0.001 0.000 0.249 389 V C 2.325 178.423 176.094 0.006 0.000 1.055 389 V CA 1.891 64.190 62.300 -0.002 0.000 1.065 389 V CB -0.398 31.496 31.823 0.119 0.000 0.681 389 V HN 0.343 nan 8.190 nan 0.000 0.462 390 E N 0.367 120.577 120.200 0.016 0.000 2.106 390 E HA -0.194 4.155 4.350 -0.001 0.000 0.192 390 E C 2.215 178.810 176.600 -0.010 0.000 0.984 390 E CA 1.291 57.713 56.400 0.036 0.000 0.806 390 E CB -0.131 29.591 29.700 0.037 0.000 0.750 390 E HN 0.576 nan 8.360 nan 0.000 0.458 391 A N 0.626 123.406 122.820 -0.068 0.000 1.970 391 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 391 A C 2.097 179.573 177.584 -0.180 0.000 1.170 391 A CA 0.550 52.520 52.037 -0.111 0.000 0.645 391 A CB -0.357 18.576 19.000 -0.112 0.000 0.816 391 A HN 0.264 nan 8.150 nan 0.000 0.447 392 L N -0.972 120.091 121.223 -0.266 0.000 2.217 392 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 392 L C 2.719 179.400 176.870 -0.316 0.000 1.107 392 L CA 1.318 55.882 54.840 -0.460 0.000 0.783 392 L CB -0.346 41.123 42.059 -0.984 0.000 0.919 392 L HN 0.491 nan 8.230 nan 0.000 0.442 393 R N 0.698 121.141 120.500 -0.095 0.000 2.066 393 R HA -0.184 4.155 4.340 -0.001 0.000 0.232 393 R C 2.009 178.279 176.300 -0.050 0.000 1.131 393 R CA 1.625 57.814 56.100 0.150 0.000 0.955 393 R CB -0.088 30.374 30.300 0.269 0.000 0.851 393 R HN 0.362 nan 8.270 nan 0.000 0.432 394 E N 0.284 120.326 120.200 -0.263 0.000 2.160 394 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 394 E C 1.967 178.207 176.600 -0.599 0.000 0.991 394 E CA 1.340 57.274 56.400 -0.777 0.000 0.810 394 E CB 0.068 29.542 29.700 -0.376 0.000 0.742 394 E HN 0.362 nan 8.360 nan 0.000 0.466 395 K N 0.311 120.537 120.400 -0.290 0.000 2.097 395 K HA -0.099 4.221 4.320 -0.001 0.000 0.205 395 K C 2.131 178.675 176.600 -0.092 0.000 1.050 395 K CA 1.008 57.194 56.287 -0.168 0.000 0.938 395 K CB 0.079 32.512 32.500 -0.110 0.000 0.718 395 K HN -0.014 nan 8.250 nan 0.000 0.442 396 V N 0.953 120.853 119.914 -0.023 0.000 2.307 396 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 396 V C 2.183 178.375 176.094 0.162 0.000 1.045 396 V CA 1.725 64.094 62.300 0.115 0.000 1.024 396 V CB -0.656 31.317 31.823 0.251 0.000 0.651 396 V HN 0.357 nan 8.190 nan 0.000 0.449 397 Y N 0.921 121.326 120.300 0.174 0.000 2.519 397 Y HA 0.398 4.948 4.550 -0.001 0.000 0.287 397 Y C 2.213 178.207 175.900 0.157 0.000 1.128 397 Y CA 0.483 58.739 58.100 0.259 0.000 1.282 397 Y CB -1.030 37.626 38.460 0.328 0.000 1.027 397 Y HN 0.055 nan 8.280 nan 0.000 0.551 398 A N 0.597 123.402 122.820 -0.024 0.000 1.898 398 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 398 A C 2.384 179.954 177.584 -0.023 0.000 1.181 398 A CA 1.750 53.761 52.037 -0.044 0.000 0.620 398 A CB -1.134 17.795 19.000 -0.119 0.000 0.819 398 A HN 0.470 nan 8.150 nan 0.000 0.442 399 S N -0.388 115.318 115.700 0.011 0.000 2.368 399 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 399 S C 1.885 176.540 174.600 0.092 0.000 1.030 399 S CA 1.492 59.716 58.200 0.041 0.000 0.999 399 S CB -0.452 62.774 63.200 0.044 0.000 0.844 399 S HN 0.506 nan 8.310 nan 0.000 0.459 400 L N 1.996 123.307 121.223 0.146 0.000 2.046 400 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 400 L C 2.226 179.195 176.870 0.165 0.000 1.077 400 L CA 1.948 56.931 54.840 0.238 0.000 0.747 400 L CB -0.720 41.579 42.059 0.400 0.000 0.896 400 L HN 0.323 nan 8.230 nan 0.000 0.432 401 E N -0.659 119.391 120.200 -0.249 0.000 2.077 401 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 401 E C 2.126 178.613 176.600 -0.188 0.000 0.989 401 E CA 1.086 57.070 56.400 -0.694 0.000 0.800 401 E CB -0.196 28.749 29.700 -1.258 0.000 0.746 401 E HN 0.615 nan 8.360 nan 0.000 0.452 402 A N 0.605 123.375 122.820 -0.083 0.000 1.892 402 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 402 A C 2.096 179.736 177.584 0.093 0.000 1.188 402 A CA 1.818 53.856 52.037 0.003 0.000 0.631 402 A CB -1.176 17.827 19.000 0.005 0.000 0.822 402 A HN 0.625 nan 8.150 nan 0.000 0.447 403 Y N -0.011 120.309 120.300 0.033 0.000 2.165 403 Y HA -0.289 4.260 4.550 -0.001 0.000 0.286 403 Y C 2.542 178.545 175.900 0.171 0.000 1.155 403 Y CA 1.797 59.956 58.100 0.097 0.000 1.164 403 Y CB -0.582 37.941 38.460 0.106 0.000 0.978 403 Y HN 0.384 nan 8.280 nan 0.000 0.513 404 C N 0.807 120.278 119.300 0.285 0.000 2.450 404 C HA -0.087 4.372 4.460 -0.001 0.000 0.279 404 C C 2.595 177.679 174.990 0.158 0.000 1.335 404 C CA 0.705 59.902 59.018 0.299 0.000 1.749 404 C CB -0.728 27.230 27.740 0.365 0.000 1.963 404 C HN 0.472 nan 8.230 nan 0.000 0.501 405 K N 0.357 120.807 120.400 0.084 0.000 2.057 405 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 405 K C 1.714 178.322 176.600 0.014 0.000 1.050 405 K CA 1.568 57.883 56.287 0.045 0.000 0.935 405 K CB -0.669 31.845 32.500 0.022 0.000 0.715 405 K HN 0.652 nan 8.250 nan 0.000 0.439 406 H N 1.172 120.180 119.070 -0.103 0.000 2.261 406 H HA -0.080 4.475 4.556 -0.001 0.000 0.301 406 H C 2.156 177.327 175.328 -0.262 0.000 1.067 406 H CA 2.252 58.203 56.048 -0.162 0.000 1.297 406 H CB 0.143 29.803 29.762 -0.170 0.000 1.377 406 H HN -0.077 nan 8.280 nan 0.000 0.492 407 K N -0.648 119.509 120.400 -0.405 0.000 2.103 407 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 407 K C -0.260 175.883 176.600 -0.762 0.000 1.052 407 K CA 1.110 56.953 56.287 -0.739 0.000 0.945 407 K CB 0.206 31.996 32.500 -1.183 0.000 0.722 407 K HN 0.411 nan 8.250 nan 0.000 0.443 408 Y N -0.153 120.065 120.300 -0.137 0.000 2.511 408 Y HA 0.280 4.829 4.550 -0.001 0.000 0.356 408 Y C -2.033 173.842 175.900 -0.042 0.000 1.002 408 Y CA -2.168 55.894 58.100 -0.063 0.000 1.127 408 Y CB 1.255 39.710 38.460 -0.009 0.000 1.137 408 Y HN 0.077 nan 8.280 nan 0.000 0.652 409 P HA -0.201 nan 4.420 nan 0.000 0.220 409 P C 1.177 178.501 177.300 0.041 0.000 1.148 409 P CA 1.516 64.627 63.100 0.019 0.000 0.803 409 P CB 0.469 32.148 31.700 -0.035 0.000 0.782 410 E N 1.592 121.822 120.200 0.050 0.000 2.160 410 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 410 E C 0.802 177.433 176.600 0.053 0.000 0.991 410 E CA 0.970 57.397 56.400 0.046 0.000 0.810 410 E CB -0.907 28.822 29.700 0.047 0.000 0.742 410 E HN 0.493 nan 8.360 nan 0.000 0.466 411 Q N 0.863 120.709 119.800 0.077 0.000 2.466 411 Q HA 0.345 4.684 4.340 -0.001 0.000 0.242 411 Q C -2.337 173.705 176.000 0.071 0.000 1.046 411 Q CA -2.117 53.721 55.803 0.058 0.000 0.841 411 Q CB 1.679 30.438 28.738 0.036 0.000 1.193 411 Q HN -0.084 nan 8.270 nan 0.000 0.508 412 P HA -0.037 nan 4.420 nan 0.000 0.222 412 P C 1.043 178.395 177.300 0.086 0.000 1.153 412 P CA 0.958 64.100 63.100 0.070 0.000 0.798 412 P CB 0.189 31.919 31.700 0.051 0.000 0.796 413 G N -0.530 108.308 108.800 0.064 0.000 3.314 413 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.238 413 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.238 413 G C 1.458 176.390 174.900 0.054 0.000 1.184 413 G CA -0.235 44.900 45.100 0.059 0.000 0.806 413 G HN 0.164 nan 8.290 nan 0.000 0.536 414 R N -0.551 119.995 120.500 0.076 0.000 2.090 414 R HA -0.012 4.327 4.340 -0.001 0.000 0.228 414 R C 1.966 178.329 176.300 0.105 0.000 1.110 414 R CA 0.742 56.871 56.100 0.049 0.000 0.973 414 R CB -0.297 30.012 30.300 0.015 0.000 0.869 414 R HN 0.315 nan 8.270 nan 0.000 0.440 415 F N 1.205 121.175 119.950 0.034 0.000 2.069 415 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 415 F C 2.041 177.851 175.800 0.016 0.000 1.113 415 F CA 1.646 59.675 58.000 0.049 0.000 1.214 415 F CB -0.684 38.360 39.000 0.073 0.000 0.978 415 F HN 0.079 nan 8.300 nan 0.000 0.474 416 A N -0.117 122.626 122.820 -0.129 0.000 1.972 416 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 416 A C 2.286 179.756 177.584 -0.189 0.000 1.169 416 A CA 1.749 53.645 52.037 -0.235 0.000 0.635 416 A CB -0.843 18.111 19.000 -0.077 0.000 0.810 416 A HN 0.485 nan 8.150 nan 0.000 0.446 417 K N -0.331 120.004 120.400 -0.108 0.000 2.063 417 K HA -0.093 4.227 4.320 -0.001 0.000 0.208 417 K C 1.777 178.309 176.600 -0.113 0.000 1.048 417 K CA 1.470 57.703 56.287 -0.090 0.000 0.928 417 K CB -0.325 32.140 32.500 -0.058 0.000 0.713 417 K HN 0.472 nan 8.250 nan 0.000 0.442 418 L N 0.645 121.792 121.223 -0.127 0.000 2.056 418 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 418 L C 2.257 179.027 176.870 -0.168 0.000 1.078 418 L CA 1.032 55.800 54.840 -0.120 0.000 0.749 418 L CB -0.382 41.635 42.059 -0.071 0.000 0.901 418 L HN 0.180 nan 8.230 nan 0.000 0.433 419 L N -0.609 120.449 121.223 -0.276 0.000 2.131 419 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 419 L C 2.033 178.790 176.870 -0.189 0.000 1.092 419 L CA 0.981 55.655 54.840 -0.277 0.000 0.759 419 L CB -0.367 41.433 42.059 -0.431 0.000 0.903 419 L HN 0.280 nan 8.230 nan 0.000 0.435 420 L N -0.329 120.794 121.223 -0.167 0.000 2.645 420 L HA 0.011 4.351 4.340 -0.001 0.000 0.235 420 L C 1.787 178.597 176.870 -0.101 0.000 1.150 420 L CA -0.105 54.662 54.840 -0.122 0.000 0.911 420 L CB -0.236 41.759 42.059 -0.107 0.000 1.077 420 L HN 0.144 nan 8.230 nan 0.000 0.438 421 R N -0.625 119.812 120.500 -0.105 0.000 2.312 421 R HA 0.193 4.532 4.340 -0.001 0.000 0.205 421 R C 1.809 178.050 176.300 -0.099 0.000 0.904 421 R CA 0.345 56.388 56.100 -0.096 0.000 1.052 421 R CB -0.260 29.984 30.300 -0.094 0.000 1.014 421 R HN 0.351 nan 8.270 nan 0.000 0.503 422 L N 0.787 121.949 121.223 -0.100 0.000 2.109 422 L HA -0.030 4.309 4.340 -0.001 0.000 0.207 422 L C -0.671 176.150 176.870 -0.083 0.000 1.086 422 L CA 1.140 55.924 54.840 -0.093 0.000 0.760 422 L CB -1.274 40.731 42.059 -0.089 0.000 0.910 422 L HN 0.053 nan 8.230 nan 0.000 0.437 423 P HA -0.145 nan 4.420 nan 0.000 0.216 423 P C 1.506 178.767 177.300 -0.066 0.000 1.153 423 P CA 1.630 64.692 63.100 -0.065 0.000 0.848 423 P CB 0.036 31.700 31.700 -0.059 0.000 0.787 424 A N -0.451 122.327 122.820 -0.071 0.000 1.902 424 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 424 A C 2.137 179.670 177.584 -0.086 0.000 1.181 424 A CA 1.462 53.456 52.037 -0.072 0.000 0.623 424 A CB -1.688 17.268 19.000 -0.073 0.000 0.818 424 A HN 0.158 nan 8.150 nan 0.000 0.443 425 L N -0.211 120.950 121.223 -0.102 0.000 2.042 425 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 425 L C 2.386 179.186 176.870 -0.116 0.000 1.076 425 L CA 2.514 57.279 54.840 -0.126 0.000 0.749 425 L CB -0.646 41.329 42.059 -0.139 0.000 0.893 425 L HN 0.422 nan 8.230 nan 0.000 0.432 426 R N -0.680 119.763 120.500 -0.095 0.000 2.070 426 R HA -0.141 4.198 4.340 -0.001 0.000 0.233 426 R C 2.563 178.818 176.300 -0.075 0.000 1.137 426 R CA 2.000 58.050 56.100 -0.083 0.000 0.945 426 R CB -1.175 29.087 30.300 -0.063 0.000 0.845 426 R HN 0.482 nan 8.270 nan 0.000 0.430 427 S N -0.428 115.235 115.700 -0.063 0.000 2.353 427 S HA -0.099 4.371 4.470 -0.001 0.000 0.222 427 S C 1.946 176.517 174.600 -0.049 0.000 1.035 427 S CA 1.648 59.819 58.200 -0.048 0.000 1.025 427 S CB -0.334 62.841 63.200 -0.041 0.000 0.902 427 S HN 0.393 nan 8.310 nan 0.000 0.440 428 I N 1.218 121.752 120.570 -0.061 0.000 2.208 428 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 428 I C 2.644 178.718 176.117 -0.071 0.000 1.097 428 I CA 1.159 62.424 61.300 -0.058 0.000 1.363 428 I CB -0.788 37.165 38.000 -0.077 0.000 1.051 428 I HN 0.440 nan 8.210 nan 0.000 0.413 429 G N 0.954 109.689 108.800 -0.109 0.000 2.440 429 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 429 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 429 G C 1.700 176.513 174.900 -0.146 0.000 1.154 429 G CA 0.655 45.660 45.100 -0.158 0.000 0.767 429 G HN 0.274 nan 8.290 nan 0.000 0.552 430 L N -0.156 121.012 121.223 -0.092 0.000 2.027 430 L HA -0.008 4.332 4.340 -0.001 0.000 0.206 430 L C 2.762 179.625 176.870 -0.013 0.000 1.074 430 L CA 1.456 56.265 54.840 -0.051 0.000 0.745 430 L CB -0.270 41.772 42.059 -0.028 0.000 0.898 430 L HN 0.152 nan 8.230 nan 0.000 0.433 431 K N -0.281 120.121 120.400 0.003 0.000 2.148 431 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 431 K C 2.183 178.869 176.600 0.143 0.000 1.050 431 K CA 1.428 57.752 56.287 0.061 0.000 0.942 431 K CB -0.760 31.780 32.500 0.066 0.000 0.724 431 K HN 0.323 nan 8.250 nan 0.000 0.446 432 C N -0.022 119.307 119.300 0.049 0.000 2.440 432 C HA 0.061 4.521 4.460 -0.001 0.000 0.278 432 C C 2.368 177.347 174.990 -0.018 0.000 1.295 432 C CA 0.380 59.412 59.018 0.024 0.000 1.738 432 C CB -1.031 26.680 27.740 -0.049 0.000 1.987 432 C HN 0.614 nan 8.230 nan 0.000 0.492 433 L N 0.461 121.625 121.223 -0.098 0.000 2.017 433 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 433 L C 2.720 179.557 176.870 -0.055 0.000 1.073 433 L CA 1.963 56.698 54.840 -0.176 0.000 0.745 433 L CB -0.738 41.236 42.059 -0.140 0.000 0.894 433 L HN 0.489 nan 8.230 nan 0.000 0.432 434 E N -0.780 119.471 120.200 0.086 0.000 2.033 434 E HA -0.318 4.032 4.350 -0.001 0.000 0.199 434 E C 1.948 178.542 176.600 -0.010 0.000 1.011 434 E CA 2.031 58.500 56.400 0.115 0.000 0.815 434 E CB -0.282 29.407 29.700 -0.018 0.000 0.755 434 E HN 0.589 nan 8.360 nan 0.000 0.451 435 H N 0.377 119.351 119.070 -0.159 0.000 2.321 435 H HA -0.158 4.398 4.556 -0.001 0.000 0.295 435 H C 2.207 177.063 175.328 -0.786 0.000 1.102 435 H CA 1.643 57.415 56.048 -0.459 0.000 1.266 435 H CB -0.241 29.327 29.762 -0.323 0.000 1.363 435 H HN 0.076 nan 8.280 nan 0.000 0.492 436 L N -0.790 120.304 121.223 -0.215 0.000 2.042 436 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 436 L C 2.029 178.874 176.870 -0.043 0.000 1.076 436 L CA 1.233 56.042 54.840 -0.052 0.000 0.749 436 L CB -0.460 41.588 42.059 -0.020 0.000 0.893 436 L HN 0.271 nan 8.230 nan 0.000 0.432 437 F N -1.362 118.600 119.950 0.020 0.000 2.126 437 F HA -0.314 4.212 4.527 -0.001 0.000 0.299 437 F C 2.393 178.211 175.800 0.030 0.000 1.096 437 F CA 1.312 59.338 58.000 0.042 0.000 1.255 437 F CB -0.370 38.654 39.000 0.039 0.000 0.997 437 F HN 0.010 nan 8.300 nan 0.000 0.479 438 F N 0.334 120.275 119.950 -0.014 0.000 2.134 438 F HA -0.228 4.298 4.527 -0.000 0.000 0.299 438 F C 1.939 177.749 175.800 0.016 0.000 1.097 438 F CA 1.289 59.239 58.000 -0.083 0.000 1.264 438 F CB -0.753 38.106 39.000 -0.235 0.000 1.001 438 F HN -0.154 nan 8.300 nan 0.000 0.479 439 F N 1.022 121.002 119.950 0.049 0.000 2.126 439 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 439 F C 2.557 178.307 175.800 -0.084 0.000 1.096 439 F CA 1.632 59.596 58.000 -0.061 0.000 1.255 439 F CB -1.495 37.539 39.000 0.056 0.000 0.997 439 F HN -0.006 nan 8.300 nan 0.000 0.479 440 K N 0.563 121.066 120.400 0.172 0.000 2.025 440 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 440 K C 2.224 178.851 176.600 0.045 0.000 1.049 440 K CA 1.282 57.640 56.287 0.118 0.000 0.933 440 K CB -0.587 32.012 32.500 0.166 0.000 0.714 440 K HN 0.232 nan 8.250 nan 0.000 0.438 441 L N 1.619 122.854 121.223 0.020 0.000 2.013 441 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 441 L C 2.077 178.885 176.870 -0.103 0.000 1.073 441 L CA 1.623 56.447 54.840 -0.026 0.000 0.753 441 L CB -0.353 41.703 42.059 -0.005 0.000 0.890 441 L HN 0.223 nan 8.230 nan 0.000 0.432 442 I N 0.077 120.497 120.570 -0.250 0.000 2.439 442 I HA -0.006 4.163 4.170 -0.001 0.000 0.251 442 I C 2.049 178.099 176.117 -0.112 0.000 1.139 442 I CA 1.257 62.411 61.300 -0.244 0.000 1.438 442 I CB -1.952 35.772 38.000 -0.459 0.000 1.085 442 I HN 0.558 nan 8.210 nan 0.000 0.427 443 G N 2.098 110.857 108.800 -0.068 0.000 2.166 443 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.260 443 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.260 443 G C 0.684 175.571 174.900 -0.021 0.000 0.986 443 G CA 0.764 45.852 45.100 -0.020 0.000 0.683 443 G HN 0.568 nan 8.290 nan 0.000 0.527 444 D N -0.228 120.151 120.400 -0.034 0.000 2.371 444 D HA 0.027 4.667 4.640 -0.001 0.000 0.221 444 D C 0.644 176.924 176.300 -0.033 0.000 0.986 444 D CA 1.294 55.277 54.000 -0.028 0.000 0.899 444 D CB -0.131 40.653 40.800 -0.026 0.000 0.902 444 D HN 0.317 nan 8.370 nan 0.000 0.530 445 T N 2.458 116.995 114.554 -0.029 0.000 2.841 445 T HA 0.388 4.738 4.350 -0.001 0.000 0.285 445 T C -2.639 172.047 174.700 -0.022 0.000 0.991 445 T CA -1.283 60.782 62.100 -0.058 0.000 0.966 445 T CB 2.349 71.132 68.868 -0.142 0.000 0.962 445 T HN -0.017 nan 8.240 nan 0.000 0.438 446 P HA 0.329 nan 4.420 nan 0.000 0.267 446 P C -0.942 176.362 177.300 0.007 0.000 1.209 446 P CA -0.118 62.979 63.100 -0.005 0.000 0.763 446 P CB 0.496 32.190 31.700 -0.010 0.000 0.816 447 I N 3.290 123.878 120.570 0.029 0.000 2.439 447 I HA 0.196 4.365 4.170 -0.001 0.000 0.285 447 I C 0.446 176.593 176.117 0.049 0.000 1.021 447 I CA -0.769 60.557 61.300 0.045 0.000 1.091 447 I CB 1.636 39.675 38.000 0.066 0.000 1.242 447 I HN 0.161 nan 8.210 nan 0.000 0.439 448 D N 3.284 123.719 120.400 0.058 0.000 2.363 448 D HA 0.030 4.670 4.640 -0.001 0.000 0.240 448 D C 1.529 177.884 176.300 0.091 0.000 1.236 448 D CA 0.165 54.214 54.000 0.081 0.000 0.927 448 D CB 1.049 41.916 40.800 0.112 0.000 1.150 448 D HN 0.642 nan 8.370 nan 0.000 0.458 449 T N -1.780 112.840 114.554 0.110 0.000 2.720 449 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 449 T C 1.992 176.760 174.700 0.113 0.000 1.037 449 T CA 0.891 63.047 62.100 0.093 0.000 1.144 449 T CB -0.596 68.321 68.868 0.082 0.000 0.864 449 T HN 0.461 nan 8.240 nan 0.000 0.444 450 F N 0.686 120.591 119.950 -0.075 0.000 2.113 450 F HA 0.050 4.576 4.527 -0.001 0.000 0.297 450 F C 2.263 177.893 175.800 -0.282 0.000 1.103 450 F CA 0.346 58.193 58.000 -0.256 0.000 1.248 450 F CB -0.052 38.623 39.000 -0.542 0.000 0.999 450 F HN 0.126 nan 8.300 nan 0.000 0.475 451 L N 0.589 121.780 121.223 -0.053 0.000 2.012 451 L HA -0.265 4.074 4.340 -0.001 0.000 0.210 451 L C 2.353 179.144 176.870 -0.132 0.000 1.073 451 L CA 1.814 56.544 54.840 -0.184 0.000 0.748 451 L CB -0.834 41.196 42.059 -0.047 0.000 0.891 451 L HN 0.243 nan 8.230 nan 0.000 0.431 452 M N -0.400 119.188 119.600 -0.020 0.000 2.108 452 M HA -0.247 4.232 4.480 -0.001 0.000 0.261 452 M C 2.204 178.500 176.300 -0.007 0.000 1.066 452 M CA 1.852 57.157 55.300 0.009 0.000 1.107 452 M CB -0.527 32.095 32.600 0.037 0.000 1.356 452 M HN 0.437 nan 8.290 nan 0.000 0.406 453 E N -0.756 119.438 120.200 -0.010 0.000 2.077 453 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 453 E C 1.759 178.311 176.600 -0.079 0.000 0.989 453 E CA 1.410 57.806 56.400 -0.008 0.000 0.800 453 E CB 0.013 29.738 29.700 0.042 0.000 0.746 453 E HN 0.447 nan 8.360 nan 0.000 0.452 454 M N 0.145 119.586 119.600 -0.264 0.000 2.476 454 M HA -0.062 4.417 4.480 -0.001 0.000 0.262 454 M C 1.908 178.088 176.300 -0.200 0.000 1.079 454 M CA 0.895 55.889 55.300 -0.510 0.000 1.104 454 M CB -0.328 31.389 32.600 -1.471 0.000 1.409 454 M HN 0.162 nan 8.290 nan 0.000 0.467 455 L N -0.553 120.622 121.223 -0.080 0.000 2.592 455 L HA 0.082 4.421 4.340 -0.001 0.000 0.227 455 L C 0.367 177.393 176.870 0.260 0.000 1.127 455 L CA 0.047 54.937 54.840 0.083 0.000 0.884 455 L CB -0.036 42.033 42.059 0.017 0.000 1.065 455 L HN 0.185 nan 8.230 nan 0.000 0.457 456 E N 0.934 121.230 120.200 0.159 0.000 2.166 456 E HA 0.453 4.803 4.350 -0.001 0.000 0.275 456 E C -0.076 176.611 176.600 0.144 0.000 0.941 456 E CA -0.553 55.941 56.400 0.156 0.000 0.784 456 E CB 2.108 31.863 29.700 0.091 0.000 1.115 456 E HN 0.112 nan 8.360 nan 0.000 0.399 457 A N 4.519 127.419 122.820 0.134 0.000 2.613 457 A HA 0.089 4.408 4.320 -0.001 0.000 0.230 457 A C -1.677 175.959 177.584 0.086 0.000 1.051 457 A CA -0.662 51.438 52.037 0.106 0.000 0.754 457 A CB -0.758 18.279 19.000 0.060 0.000 0.979 457 A HN 0.404 nan 8.150 nan 0.000 0.510 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.143 63.100 0.072 0.000 0.800 458 P CB 0.000 31.746 31.700 0.076 0.000 0.726