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 1fm6_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPKT ETYVEANMGL NPSSPNDPVT 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 0.000 175.527 175.510 0.028 0.000 1.280 227 N CA 0.000 53.057 53.050 0.011 0.000 0.885 227 N CB 0.000 38.490 38.487 0.004 0.000 1.341 228 E N 0.387 120.607 120.200 0.034 0.000 2.542 228 E HA 0.432 4.781 4.350 -0.002 0.000 0.224 228 E C -0.595 176.038 176.600 0.054 0.000 1.110 228 E CA 0.166 56.587 56.400 0.036 0.000 1.350 228 E CB 0.196 29.910 29.700 0.023 0.000 1.302 228 E HN 0.475 nan 8.360 nan 0.000 0.435 229 D N 0.103 120.565 120.400 0.104 0.000 4.210 229 D HA -0.193 4.446 4.640 -0.002 0.000 0.189 229 D C 0.179 176.597 176.300 0.198 0.000 0.996 229 D CA 1.468 55.557 54.000 0.148 0.000 2.266 229 D CB -0.749 40.056 40.800 0.007 0.000 1.151 229 D HN 0.343 nan 8.370 nan 0.000 0.424 230 M N 2.026 121.688 119.600 0.103 0.000 2.808 230 M HA 0.278 4.757 4.480 -0.002 0.000 0.225 230 M C -2.490 173.849 176.300 0.065 0.000 1.103 230 M CA -1.576 53.788 55.300 0.107 0.000 0.982 230 M CB 0.903 33.556 32.600 0.089 0.000 1.314 230 M HN -0.062 nan 8.290 nan 0.000 0.505 231 P HA 0.083 nan 4.420 nan 0.000 0.270 231 P C 1.090 178.392 177.300 0.003 0.000 1.242 231 P CA -0.029 63.084 63.100 0.021 0.000 0.768 231 P CB 1.323 33.029 31.700 0.010 0.000 0.820 232 V N 3.991 123.904 119.914 -0.001 0.000 2.453 232 V HA -0.278 3.841 4.120 -0.002 0.000 0.252 232 V C 2.180 178.237 176.094 -0.062 0.000 1.068 232 V CA 2.172 64.445 62.300 -0.045 0.000 1.070 232 V CB -1.137 30.656 31.823 -0.050 0.000 0.664 232 V HN 0.498 nan 8.190 nan 0.000 0.461 233 E N 0.024 120.206 120.200 -0.030 0.000 2.110 233 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 233 E C 2.336 178.917 176.600 -0.031 0.000 0.988 233 E CA 1.097 57.481 56.400 -0.026 0.000 0.804 233 E CB -0.299 29.394 29.700 -0.012 0.000 0.745 233 E HN 0.551 nan 8.360 nan 0.000 0.458 234 R N 0.245 120.724 120.500 -0.035 0.000 2.090 234 R HA 0.069 4.408 4.340 -0.002 0.000 0.228 234 R C 2.392 178.653 176.300 -0.065 0.000 1.110 234 R CA 0.904 56.977 56.100 -0.046 0.000 0.973 234 R CB -0.340 29.930 30.300 -0.050 0.000 0.869 234 R HN 0.212 nan 8.270 nan 0.000 0.440 235 I N 1.167 121.697 120.570 -0.066 0.000 2.208 235 I HA -0.304 3.864 4.170 -0.002 0.000 0.245 235 I C 2.530 178.626 176.117 -0.035 0.000 1.097 235 I CA 1.228 62.482 61.300 -0.076 0.000 1.363 235 I CB -0.251 37.716 38.000 -0.055 0.000 1.051 235 I HN 0.203 nan 8.210 nan 0.000 0.413 236 L N 0.522 121.719 121.223 -0.044 0.000 2.046 236 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 236 L C 2.672 179.545 176.870 0.006 0.000 1.077 236 L CA 1.619 56.444 54.840 -0.024 0.000 0.747 236 L CB -0.386 41.648 42.059 -0.042 0.000 0.896 236 L HN 0.291 nan 8.230 nan 0.000 0.432 237 E N 0.134 120.329 120.200 -0.008 0.000 2.085 237 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 237 E C 2.139 178.749 176.600 0.016 0.000 0.994 237 E CA 1.344 57.745 56.400 0.001 0.000 0.801 237 E CB -0.192 29.499 29.700 -0.015 0.000 0.743 237 E HN 0.597 nan 8.360 nan 0.000 0.453 238 A N 1.671 124.484 122.820 -0.011 0.000 1.908 238 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 238 A C 2.055 179.770 177.584 0.219 0.000 1.181 238 A CA 1.398 53.433 52.037 -0.003 0.000 0.627 238 A CB -0.279 18.547 19.000 -0.289 0.000 0.818 238 A HN 0.106 nan 8.150 nan 0.000 0.445 239 E N -0.372 119.963 120.200 0.225 0.000 2.007 239 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 239 E C 2.033 178.702 176.600 0.115 0.000 0.999 239 E CA 0.958 57.484 56.400 0.210 0.000 0.811 239 E CB -0.632 29.135 29.700 0.110 0.000 0.762 239 E HN 0.401 nan 8.360 nan 0.000 0.450 240 L N 1.155 122.423 121.223 0.074 0.000 1.997 240 L HA -0.177 4.162 4.340 -0.002 0.000 0.216 240 L C 2.337 179.243 176.870 0.060 0.000 1.074 240 L CA 1.999 56.871 54.840 0.054 0.000 0.763 240 L CB -1.390 40.693 42.059 0.040 0.000 0.890 240 L HN 0.093 nan 8.230 nan 0.000 0.434 241 A N -1.269 121.590 122.820 0.066 0.000 2.272 241 A HA -0.008 4.311 4.320 -0.002 0.000 0.213 241 A C 1.259 178.890 177.584 0.079 0.000 1.183 241 A CA 1.436 53.511 52.037 0.063 0.000 0.719 241 A CB -0.675 18.357 19.000 0.053 0.000 0.771 241 A HN 0.485 nan 8.150 nan 0.000 0.484 242 V N -4.381 115.591 119.914 0.096 0.000 3.098 242 V HA 0.261 4.380 4.120 -0.002 0.000 0.416 242 V C 0.214 176.347 176.094 0.064 0.000 1.449 242 V CA -0.449 61.907 62.300 0.093 0.000 1.486 242 V CB -0.895 31.012 31.823 0.140 0.000 1.277 242 V HN 0.376 nan 8.190 nan 0.000 0.623 243 E N 1.600 121.830 120.200 0.052 0.000 4.390 243 E HA 0.162 4.510 4.350 -0.002 0.000 0.579 243 E C -1.270 175.353 176.600 0.037 0.000 0.443 243 E CA 0.226 56.649 56.400 0.037 0.000 3.898 243 E CB -0.907 28.817 29.700 0.039 0.000 2.141 243 E HN 0.494 nan 8.360 nan 0.000 0.302 244 P HA -0.287 nan 4.420 nan 0.000 0.299 244 P C -1.295 176.026 177.300 0.036 0.000 1.970 244 P CA 2.261 65.383 63.100 0.037 0.000 1.766 244 P CB -0.248 31.475 31.700 0.039 0.000 0.236 245 K N -3.433 116.988 120.400 0.035 0.000 3.302 245 K HA 0.492 4.811 4.320 -0.002 0.000 1.000 245 K C 0.320 176.937 176.600 0.029 0.000 1.322 245 K CA 1.340 57.647 56.287 0.033 0.000 1.133 245 K CB -2.380 nan 32.500 nan 0.000 3.237 245 K HN 2.067 nan 8.250 nan 0.000 0.142 246 T N -0.557 114.014 114.554 0.027 0.000 0.541 246 T HA 0.438 4.786 4.350 -0.002 0.000 0.774 246 T C 1.509 176.223 174.700 0.022 0.000 0.992 246 T CA 3.795 65.909 62.100 0.024 0.000 4.077 246 T CB -1.993 nan 68.868 nan 0.000 2.303 246 T HN 2.831 nan 8.240 nan 0.000 0.398 247 E N -2.126 118.086 120.200 0.019 0.000 4.538 247 E HA -0.233 4.115 4.350 -0.002 0.000 0.191 247 E C 2.947 179.558 176.600 0.018 0.000 1.340 247 E CA 4.134 60.544 56.400 0.017 0.000 2.244 247 E CB -2.576 nan 29.700 nan 0.000 1.902 247 E HN 2.854 nan 8.360 nan 0.000 0.316 248 T N -1.354 113.212 114.554 0.021 0.000 2.788 248 T HA 0.282 4.631 4.350 -0.002 0.000 0.268 248 T C 2.357 177.072 174.700 0.023 0.000 1.044 248 T CA 3.529 65.642 62.100 0.022 0.000 1.139 248 T CB -0.672 nan 68.868 nan 0.000 0.867 248 T HN 2.086 nan 8.240 nan 0.000 0.454 249 Y N 0.102 120.417 120.300 0.026 0.000 3.180 249 Y HA 0.598 5.146 4.550 -0.002 0.000 0.386 249 Y C 1.591 177.507 175.900 0.027 0.000 1.054 249 Y CA 0.055 58.173 58.100 0.029 0.000 2.020 249 Y CB -1.439 nan 38.460 nan 0.000 2.171 249 Y HN 0.719 nan 8.280 nan 0.000 0.415 250 V N -1.960 117.967 119.914 0.022 0.000 3.041 250 V HA 0.200 4.318 4.120 -0.002 0.000 0.243 250 V C 1.450 177.553 176.094 0.014 0.000 1.684 250 V CA 1.302 63.613 62.300 0.018 0.000 1.063 250 V CB -0.641 nan 31.823 nan 0.000 0.978 250 V HN 0.524 nan 8.190 nan 0.000 0.413 251 E N 0.847 121.055 120.200 0.013 0.000 2.153 251 E HA 0.267 4.616 4.350 -0.002 0.000 0.194 251 E C 1.620 178.226 176.600 0.009 0.000 0.988 251 E CA 1.973 58.378 56.400 0.009 0.000 0.811 251 E CB -0.288 nan 29.700 nan 0.000 0.746 251 E HN 2.104 nan 8.360 nan 0.000 0.466 252 A N -1.068 121.760 122.820 0.013 0.000 2.911 252 A HA 0.577 4.895 4.320 -0.002 0.000 0.304 252 A C 0.745 178.339 177.584 0.018 0.000 1.144 252 A CA 0.911 52.956 52.037 0.012 0.000 0.988 252 A CB -0.787 nan 19.000 nan 0.000 1.141 252 A HN 1.066 nan 8.150 nan 0.000 0.552 253 N N -2.133 116.577 118.700 0.016 0.000 2.566 253 N HA 0.516 5.255 4.740 -0.002 0.000 0.221 253 N C 0.125 175.639 175.510 0.007 0.000 1.363 253 N CA 1.008 54.068 53.050 0.017 0.000 1.517 253 N CB -0.760 nan 38.487 nan 0.000 1.312 253 N HN 1.592 nan 8.380 nan 0.000 0.601 254 M N -1.972 117.629 119.600 0.002 0.000 1.687 254 M HA 0.544 5.022 4.480 -0.002 0.000 0.336 254 M C 0.703 177.002 176.300 -0.002 0.000 0.923 254 M CA 1.061 56.360 55.300 -0.002 0.000 1.101 254 M CB -0.497 nan 32.600 nan 0.000 2.218 254 M HN 1.800 nan 8.290 nan 0.000 0.893 255 G N 0.227 109.028 108.800 0.001 0.000 2.723 255 G HA2 0.890 4.848 3.960 -0.002 0.000 0.295 255 G HA3 0.890 4.848 3.960 -0.002 0.000 0.295 255 G C 0.486 175.385 174.900 -0.001 0.000 1.464 255 G CA 0.765 45.865 45.100 -0.000 0.000 1.012 255 G HN 2.449 nan 8.290 nan 0.000 0.522 256 L N 0.884 122.106 121.223 -0.003 0.000 5.840 256 L HA 0.292 4.630 4.340 -0.002 0.000 0.053 256 L C 1.288 178.157 176.870 -0.003 0.000 2.327 256 L CA 2.809 57.647 54.840 -0.003 0.000 1.715 256 L CB -1.678 nan 42.059 nan 0.000 2.706 256 L HN 3.105 nan 8.230 nan 0.000 0.957 257 N N -3.744 114.955 118.700 -0.002 0.000 4.491 257 N HA 0.613 5.351 4.740 -0.002 0.000 0.219 257 N C -0.743 174.766 175.510 -0.002 0.000 2.185 257 N CA 0.966 54.015 53.050 -0.001 0.000 2.714 257 N CB -2.016 nan 38.487 nan 0.000 0.393 257 N HN 2.838 nan 8.380 nan 0.000 0.598 258 P HA 1.052 nan 4.420 nan 0.000 0.307 258 P C 1.355 178.654 177.300 -0.002 0.000 1.306 258 P CA 2.702 65.800 63.100 -0.002 0.000 0.742 258 P CB -0.409 nan 31.700 nan 0.000 1.349 259 S N -1.609 114.089 115.700 -0.002 0.000 4.159 259 S HA 0.130 4.599 4.470 -0.002 0.000 0.539 259 S C 1.994 176.591 174.600 -0.005 0.000 1.863 259 S CA 3.678 61.876 58.200 -0.003 0.000 4.247 259 S CB -2.040 nan 63.200 nan 0.000 0.246 259 S HN 2.665 nan 8.310 nan 0.000 0.455 260 S N -0.655 115.041 115.700 -0.006 0.000 3.895 260 S HA 0.521 4.990 4.470 -0.002 0.000 0.301 260 S C 0.423 175.017 174.600 -0.010 0.000 1.137 260 S CA 1.260 59.455 58.200 -0.008 0.000 0.830 260 S CB -2.441 nan 63.200 nan 0.000 0.892 260 S HN 2.611 nan 8.310 nan 0.000 0.562 261 P HA 0.882 nan 4.420 nan 0.000 0.278 261 P C 0.284 177.573 177.300 -0.018 0.000 1.266 261 P CA 0.799 63.890 63.100 -0.016 0.000 0.807 261 P CB 0.523 nan 31.700 nan 0.000 1.094 262 N N -1.128 117.560 118.700 -0.020 0.000 2.416 262 N HA 0.506 5.244 4.740 -0.002 0.000 0.267 262 N C -0.088 175.406 175.510 -0.026 0.000 1.294 262 N CA 0.913 53.950 53.050 -0.021 0.000 0.891 262 N CB 0.110 nan 38.487 nan 0.000 1.238 262 N HN 1.035 nan 8.380 nan 0.000 0.508 263 D N 0.169 120.549 120.400 -0.035 0.000 2.736 263 D HA 0.536 5.175 4.640 -0.002 0.000 0.243 263 D C -2.721 173.544 176.300 -0.058 0.000 1.304 263 D CA -1.149 52.823 54.000 -0.046 0.000 0.934 263 D CB 1.568 nan 40.800 nan 0.000 1.382 263 D HN 0.040 nan 8.370 nan 0.000 0.571 264 P HA 0.038 nan 4.420 nan 0.000 0.239 264 P C 1.253 178.505 177.300 -0.080 0.000 1.184 264 P CA 0.278 63.340 63.100 -0.064 0.000 0.760 264 P CB 0.650 32.312 31.700 -0.065 0.000 0.884 265 V N -1.368 118.480 119.914 -0.110 0.000 2.992 265 V HA -0.100 4.018 4.120 -0.002 0.000 0.250 265 V C 2.032 178.039 176.094 -0.146 0.000 1.090 265 V CA 1.791 64.004 62.300 -0.145 0.000 1.101 265 V CB -1.129 30.527 31.823 -0.278 0.000 0.743 265 V HN 0.170 nan 8.190 nan 0.000 0.468 266 T N 0.755 115.231 114.554 -0.129 0.000 2.788 266 T HA -0.167 4.181 4.350 -0.002 0.000 0.268 266 T C 1.746 176.408 174.700 -0.063 0.000 1.044 266 T CA 1.715 63.756 62.100 -0.097 0.000 1.139 266 T CB -0.336 68.487 68.868 -0.076 0.000 0.867 266 T HN 0.424 nan 8.240 nan 0.000 0.454 267 N N 1.223 119.889 118.700 -0.056 0.000 2.166 267 N HA 0.052 4.790 4.740 -0.002 0.000 0.186 267 N C 1.752 177.233 175.510 -0.048 0.000 1.019 267 N CA 0.820 53.846 53.050 -0.042 0.000 0.856 267 N CB -0.459 38.007 38.487 -0.036 0.000 0.993 267 N HN 0.388 nan 8.380 nan 0.000 0.426 268 I N -0.334 120.197 120.570 -0.064 0.000 2.353 268 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 268 I C 1.665 177.754 176.117 -0.047 0.000 1.119 268 I CA 0.602 61.852 61.300 -0.084 0.000 1.417 268 I CB -0.079 37.866 38.000 -0.091 0.000 1.078 268 I HN 0.182 nan 8.210 nan 0.000 0.421 269 C N 0.054 119.332 119.300 -0.037 0.000 2.457 269 C HA -0.103 4.355 4.460 -0.002 0.000 0.278 269 C C 2.796 177.780 174.990 -0.011 0.000 1.309 269 C CA 0.572 59.581 59.018 -0.016 0.000 1.735 269 C CB -0.833 26.888 27.740 -0.032 0.000 1.992 269 C HN 0.497 nan 8.230 nan 0.000 0.493 270 Q N 0.615 120.408 119.800 -0.011 0.000 2.046 270 Q HA -0.138 4.201 4.340 -0.002 0.000 0.200 270 Q C 2.517 178.531 176.000 0.024 0.000 0.975 270 Q CA 1.766 57.575 55.803 0.011 0.000 0.836 270 Q CB -0.299 28.443 28.738 0.007 0.000 0.896 270 Q HN 0.722 nan 8.270 nan 0.000 0.428 271 A N 0.961 123.783 122.820 0.004 0.000 1.908 271 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 271 A C 2.253 179.852 177.584 0.026 0.000 1.181 271 A CA 1.682 53.725 52.037 0.010 0.000 0.627 271 A CB -0.789 18.193 19.000 -0.030 0.000 0.818 271 A HN 0.431 nan 8.150 nan 0.000 0.445 272 A N -0.052 122.777 122.820 0.015 0.000 1.877 272 A HA -0.222 4.096 4.320 -0.002 0.000 0.216 272 A C 1.849 179.403 177.584 -0.051 0.000 1.186 272 A CA 2.208 54.261 52.037 0.027 0.000 0.620 272 A CB -0.864 18.177 19.000 0.067 0.000 0.822 272 A HN 0.557 nan 8.150 nan 0.000 0.443 273 D N -0.690 119.678 120.400 -0.053 0.000 2.104 273 D HA -0.221 4.417 4.640 -0.002 0.000 0.194 273 D C 1.996 178.338 176.300 0.069 0.000 0.994 273 D CA 1.877 55.831 54.000 -0.076 0.000 0.830 273 D CB -0.100 40.722 40.800 0.037 0.000 0.959 273 D HN 0.512 nan 8.370 nan 0.000 0.452 274 K N -0.339 120.182 120.400 0.202 0.000 2.009 274 K HA -0.216 4.102 4.320 -0.002 0.000 0.210 274 K C 2.075 178.863 176.600 0.314 0.000 1.049 274 K CA 1.304 57.799 56.287 0.347 0.000 0.929 274 K CB -0.010 32.598 32.500 0.179 0.000 0.714 274 K HN 0.098 nan 8.250 nan 0.000 0.440 275 Q N 0.470 120.347 119.800 0.129 0.000 2.291 275 Q HA -0.120 4.219 4.340 -0.002 0.000 0.206 275 Q C 2.025 178.032 176.000 0.012 0.000 0.976 275 Q CA 0.655 56.507 55.803 0.082 0.000 0.875 275 Q CB -0.157 28.609 28.738 0.047 0.000 0.927 275 Q HN 0.270 nan 8.270 nan 0.000 0.450 276 L N -0.390 120.742 121.223 -0.153 0.000 2.046 276 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 276 L C 1.877 178.644 176.870 -0.171 0.000 1.077 276 L CA 1.584 56.162 54.840 -0.436 0.000 0.747 276 L CB -0.856 40.533 42.059 -1.117 0.000 0.896 276 L HN 0.127 nan 8.230 nan 0.000 0.432 277 F N -0.783 119.299 119.950 0.220 0.000 2.134 277 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 277 F C 2.673 178.574 175.800 0.168 0.000 1.097 277 F CA 1.542 59.718 58.000 0.292 0.000 1.264 277 F CB -1.600 37.519 39.000 0.199 0.000 1.001 277 F HN 0.210 nan 8.300 nan 0.000 0.479 278 T N -0.884 113.853 114.554 0.305 0.000 2.821 278 T HA -0.194 4.154 4.350 -0.002 0.000 0.267 278 T C 1.971 176.772 174.700 0.169 0.000 1.046 278 T CA 1.120 63.340 62.100 0.200 0.000 1.139 278 T CB -0.826 68.126 68.868 0.140 0.000 0.871 278 T HN 0.196 nan 8.240 nan 0.000 0.454 279 L N 1.456 122.744 121.223 0.109 0.000 2.081 279 L HA -0.018 4.321 4.340 -0.002 0.000 0.212 279 L C 2.586 179.571 176.870 0.192 0.000 1.080 279 L CA 1.452 56.342 54.840 0.084 0.000 0.754 279 L CB -0.693 41.360 42.059 -0.011 0.000 0.893 279 L HN 0.226 nan 8.230 nan 0.000 0.433 280 V N -0.677 119.346 119.914 0.183 0.000 2.427 280 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 280 V C 2.522 178.723 176.094 0.178 0.000 1.051 280 V CA 1.901 64.317 62.300 0.194 0.000 1.048 280 V CB -0.672 31.295 31.823 0.240 0.000 0.666 280 V HN 0.542 nan 8.190 nan 0.000 0.456 281 E N -0.882 119.432 120.200 0.190 0.000 2.077 281 E HA -0.291 4.058 4.350 -0.002 0.000 0.193 281 E C 1.980 178.669 176.600 0.149 0.000 0.989 281 E CA 1.884 58.379 56.400 0.158 0.000 0.800 281 E CB -0.239 29.555 29.700 0.156 0.000 0.746 281 E HN 0.722 nan 8.360 nan 0.000 0.452 282 W N 1.003 122.286 121.300 -0.028 0.000 2.355 282 W HA -0.182 4.474 4.660 -0.007 0.000 0.309 282 W C 2.160 178.592 176.519 -0.146 0.000 1.206 282 W CA 2.205 59.505 57.345 -0.075 0.000 1.284 282 W CB -0.533 28.874 29.460 -0.088 0.000 1.145 282 W HN 0.123 nan 8.180 nan 0.000 0.502 283 A N 0.972 123.739 122.820 -0.088 0.000 1.917 283 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 283 A C 1.944 179.237 177.584 -0.485 0.000 1.182 283 A CA 2.340 53.964 52.037 -0.688 0.000 0.633 283 A CB -0.866 17.652 19.000 -0.804 0.000 0.819 283 A HN 0.450 nan 8.150 nan 0.000 0.448 284 K N -0.830 119.524 120.400 -0.077 0.000 2.209 284 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 284 K C 2.082 178.666 176.600 -0.026 0.000 1.048 284 K CA 1.313 57.661 56.287 0.101 0.000 0.940 284 K CB -0.138 32.431 32.500 0.115 0.000 0.729 284 K HN 0.438 nan 8.250 nan 0.000 0.451 285 R N 0.221 120.623 120.500 -0.163 0.000 2.200 285 R HA 0.063 4.401 4.340 -0.002 0.000 0.208 285 R C 0.249 176.393 176.300 -0.260 0.000 1.033 285 R CA 0.038 56.030 56.100 -0.181 0.000 1.000 285 R CB 0.057 30.259 30.300 -0.163 0.000 0.906 285 R HN 0.006 nan 8.270 nan 0.000 0.462 286 I N 3.794 124.098 120.570 -0.443 0.000 2.598 286 I HA 0.023 4.191 4.170 -0.002 0.000 0.284 286 I C -1.903 174.158 176.117 -0.093 0.000 1.140 286 I CA -3.417 57.644 61.300 -0.398 0.000 1.420 286 I CB 0.393 37.970 38.000 -0.706 0.000 1.387 286 I HN -0.084 nan 8.210 nan 0.000 0.553 287 P HA -0.079 nan 4.420 nan 0.000 0.264 287 P C 0.176 177.573 177.300 0.161 0.000 1.183 287 P CA 0.607 63.697 63.100 -0.016 0.000 0.763 287 P CB 0.238 31.932 31.700 -0.010 0.000 0.807 288 H N -0.503 118.626 119.070 0.099 0.000 3.882 288 H HA -0.212 4.346 4.556 0.004 0.000 0.165 288 H C 0.978 176.404 175.328 0.165 0.000 0.896 288 H CA 1.278 57.375 56.048 0.081 0.000 1.243 288 H CB -1.960 27.798 29.762 -0.007 0.000 0.958 288 H HN 0.443 nan 8.280 nan 0.000 0.400 289 F N 1.850 121.933 119.950 0.221 0.000 2.060 289 F HA -0.085 4.436 4.527 -0.010 0.000 0.295 289 F C 2.377 178.246 175.800 0.114 0.000 1.120 289 F CA 2.102 60.240 58.000 0.230 0.000 1.205 289 F CB -0.295 38.759 39.000 0.090 0.000 0.986 289 F HN 0.010 nan 8.300 nan 0.000 0.470 290 S N 0.144 115.892 115.700 0.080 0.000 2.537 290 S HA -0.136 4.332 4.470 -0.002 0.000 0.240 290 S C 1.628 176.179 174.600 -0.083 0.000 0.981 290 S CA 1.034 59.206 58.200 -0.046 0.000 0.948 290 S CB -0.504 62.736 63.200 0.065 0.000 0.759 290 S HN 0.524 nan 8.310 nan 0.000 0.531 291 E N 0.339 120.509 120.200 -0.051 0.000 2.318 291 E HA 0.116 4.465 4.350 -0.002 0.000 0.193 291 E C 0.476 177.040 176.600 -0.061 0.000 0.998 291 E CA 0.009 56.390 56.400 -0.031 0.000 0.859 291 E CB 0.040 29.756 29.700 0.028 0.000 0.812 291 E HN 0.435 nan 8.360 nan 0.000 0.492 292 L N 2.058 123.212 121.223 -0.116 0.000 2.473 292 L HA 0.071 4.410 4.340 -0.002 0.000 0.265 292 L C -2.065 174.722 176.870 -0.138 0.000 1.243 292 L CA -1.602 53.157 54.840 -0.134 0.000 0.822 292 L CB -0.151 41.793 42.059 -0.191 0.000 1.101 292 L HN -0.208 nan 8.230 nan 0.000 0.507 293 P HA -0.010 nan 4.420 nan 0.000 0.268 293 P C 0.491 177.736 177.300 -0.091 0.000 1.204 293 P CA 0.010 63.065 63.100 -0.074 0.000 0.768 293 P CB 0.676 32.348 31.700 -0.047 0.000 0.842 294 L N 3.178 124.360 121.223 -0.069 0.000 2.051 294 L HA -0.258 4.080 4.340 -0.002 0.000 0.214 294 L C 1.440 178.294 176.870 -0.028 0.000 1.076 294 L CA 1.979 56.785 54.840 -0.056 0.000 0.758 294 L CB -0.328 41.716 42.059 -0.025 0.000 0.890 294 L HN 0.350 nan 8.230 nan 0.000 0.433 295 D N -0.387 120.006 120.400 -0.012 0.000 2.264 295 D HA -0.164 4.475 4.640 -0.002 0.000 0.208 295 D C 1.647 177.960 176.300 0.022 0.000 0.966 295 D CA 1.114 55.121 54.000 0.012 0.000 0.864 295 D CB -0.088 40.720 40.800 0.013 0.000 0.933 295 D HN 0.525 nan 8.370 nan 0.000 0.499 296 D N 0.713 121.111 120.400 -0.002 0.000 2.137 296 D HA -0.078 4.561 4.640 -0.002 0.000 0.202 296 D C 2.090 178.415 176.300 0.041 0.000 0.970 296 D CA 0.508 54.518 54.000 0.017 0.000 0.837 296 D CB -0.009 40.786 40.800 -0.009 0.000 0.981 296 D HN 0.304 nan 8.370 nan 0.000 0.475 297 Q N 0.491 120.258 119.800 -0.056 0.000 2.077 297 Q HA -0.136 4.203 4.340 -0.002 0.000 0.206 297 Q C 2.418 178.561 176.000 0.238 0.000 0.989 297 Q CA 1.102 56.874 55.803 -0.052 0.000 0.853 297 Q CB -0.058 28.515 28.738 -0.275 0.000 0.907 297 Q HN 0.154 nan 8.270 nan 0.000 0.418 298 V N 0.949 120.953 119.914 0.151 0.000 2.343 298 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 298 V C 2.131 178.328 176.094 0.172 0.000 1.051 298 V CA 1.595 63.995 62.300 0.167 0.000 1.036 298 V CB -0.492 31.399 31.823 0.114 0.000 0.654 298 V HN 0.342 nan 8.190 nan 0.000 0.451 299 I N -0.485 120.172 120.570 0.145 0.000 2.226 299 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 299 I C 2.331 178.552 176.117 0.173 0.000 1.100 299 I CA 1.583 62.966 61.300 0.139 0.000 1.374 299 I CB -0.348 37.717 38.000 0.108 0.000 1.057 299 I HN 0.248 nan 8.210 nan 0.000 0.413 300 L N 0.087 121.441 121.223 0.219 0.000 2.017 300 L HA -0.208 4.130 4.340 -0.002 0.000 0.208 300 L C 2.506 179.512 176.870 0.227 0.000 1.073 300 L CA 1.354 56.342 54.840 0.245 0.000 0.745 300 L CB -0.500 41.780 42.059 0.369 0.000 0.894 300 L HN 0.268 nan 8.230 nan 0.000 0.432 301 L N -0.704 120.676 121.223 0.263 0.000 2.201 301 L HA -0.137 4.201 4.340 -0.002 0.000 0.212 301 L C 2.717 179.743 176.870 0.260 0.000 1.105 301 L CA 0.935 55.910 54.840 0.225 0.000 0.775 301 L CB -0.355 41.840 42.059 0.226 0.000 0.913 301 L HN 0.216 nan 8.230 nan 0.000 0.440 302 R N -0.411 120.237 120.500 0.247 0.000 2.153 302 R HA 0.014 4.353 4.340 -0.002 0.000 0.218 302 R C 2.196 178.696 176.300 0.333 0.000 1.072 302 R CA 0.981 57.263 56.100 0.303 0.000 0.990 302 R CB -0.133 30.292 30.300 0.208 0.000 0.889 302 R HN 0.284 nan 8.270 nan 0.000 0.452 303 A N 0.088 123.030 122.820 0.203 0.000 2.030 303 A HA 0.111 4.429 4.320 -0.002 0.000 0.215 303 A C 1.814 179.406 177.584 0.013 0.000 1.164 303 A CA 1.082 53.185 52.037 0.110 0.000 0.697 303 A CB 0.169 19.226 19.000 0.096 0.000 0.827 303 A HN 0.375 nan 8.150 nan 0.000 0.457 304 G N -1.337 107.483 108.800 0.033 0.000 3.377 304 G HA2 0.135 4.094 3.960 -0.002 0.000 0.257 304 G HA3 0.135 4.094 3.960 -0.002 0.000 0.257 304 G C 1.140 175.969 174.900 -0.118 0.000 1.038 304 G CA 0.431 45.491 45.100 -0.067 0.000 0.809 304 G HN 0.674 nan 8.290 nan 0.000 0.526 305 W N 2.729 123.986 121.300 -0.070 0.000 2.338 305 W HA -0.226 4.431 4.660 -0.004 0.000 0.304 305 W C 1.433 177.875 176.519 -0.130 0.000 1.212 305 W CA 1.219 58.491 57.345 -0.122 0.000 1.264 305 W CB -0.882 28.491 29.460 -0.146 0.000 1.142 305 W HN 0.401 nan 8.180 nan 0.000 0.512 306 N N 0.626 118.530 118.700 -1.326 0.000 2.244 306 N HA -0.203 4.536 4.740 -0.002 0.000 0.183 306 N C 1.594 176.789 175.510 -0.525 0.000 1.016 306 N CA 1.800 54.136 53.050 -1.190 0.000 0.866 306 N CB -0.787 36.754 38.487 -1.577 0.000 0.980 306 N HN 0.321 nan 8.380 nan 0.000 0.430 307 E N 0.510 120.452 120.200 -0.431 0.000 2.076 307 E HA -0.006 4.342 4.350 -0.002 0.000 0.190 307 E C 1.984 178.417 176.600 -0.278 0.000 0.979 307 E CA 0.693 56.914 56.400 -0.299 0.000 0.807 307 E CB -0.066 29.495 29.700 -0.230 0.000 0.761 307 E HN 0.355 nan 8.360 nan 0.000 0.454 308 L N 0.529 121.596 121.223 -0.261 0.000 2.042 308 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 308 L C 2.375 179.053 176.870 -0.320 0.000 1.076 308 L CA 0.648 55.300 54.840 -0.313 0.000 0.749 308 L CB -0.323 41.542 42.059 -0.323 0.000 0.893 308 L HN 0.157 nan 8.230 nan 0.000 0.432 309 L N -0.402 120.696 121.223 -0.209 0.000 2.027 309 L HA -0.154 4.185 4.340 -0.002 0.000 0.206 309 L C 2.334 179.091 176.870 -0.189 0.000 1.074 309 L CA 1.677 56.451 54.840 -0.110 0.000 0.745 309 L CB -0.458 41.651 42.059 0.084 0.000 0.898 309 L HN 0.087 nan 8.230 nan 0.000 0.433 310 I N -0.833 119.556 120.570 -0.302 0.000 2.208 310 I HA -0.356 3.812 4.170 -0.002 0.000 0.245 310 I C 2.517 178.077 176.117 -0.929 0.000 1.097 310 I CA 1.268 62.123 61.300 -0.743 0.000 1.363 310 I CB -0.490 37.245 38.000 -0.441 0.000 1.051 310 I HN 0.262 nan 8.210 nan 0.000 0.413 311 A N -0.033 122.476 122.820 -0.519 0.000 1.933 311 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 311 A C 2.477 179.854 177.584 -0.345 0.000 1.175 311 A CA 2.172 53.973 52.037 -0.394 0.000 0.628 311 A CB -0.641 18.183 19.000 -0.293 0.000 0.814 311 A HN 0.405 nan 8.150 nan 0.000 0.444 312 S N -0.046 115.456 115.700 -0.331 0.000 2.343 312 S HA -0.132 4.337 4.470 -0.002 0.000 0.219 312 S C 1.683 176.230 174.600 -0.087 0.000 1.033 312 S CA 1.649 59.728 58.200 -0.202 0.000 1.014 312 S CB -0.689 62.400 63.200 -0.185 0.000 0.915 312 S HN 0.888 nan 8.310 nan 0.000 0.435 313 F N 2.195 122.095 119.950 -0.083 0.000 2.365 313 F HA 0.155 4.681 4.527 -0.001 0.000 0.300 313 F C 2.045 177.796 175.800 -0.082 0.000 1.090 313 F CA 0.562 58.519 58.000 -0.072 0.000 1.408 313 F CB -1.119 37.835 39.000 -0.076 0.000 1.060 313 F HN 0.009 nan 8.300 nan 0.000 0.534 314 S N -0.088 115.348 115.700 -0.440 0.000 2.355 314 S HA -0.210 4.258 4.470 -0.002 0.000 0.222 314 S C 2.050 176.595 174.600 -0.092 0.000 1.031 314 S CA 1.274 59.309 58.200 -0.275 0.000 0.993 314 S CB -0.809 62.133 63.200 -0.429 0.000 0.859 314 S HN 0.633 nan 8.310 nan 0.000 0.453 315 H N 1.483 120.457 119.070 -0.160 0.000 2.357 315 H HA 0.055 4.610 4.556 -0.002 0.000 0.301 315 H C 2.421 177.720 175.328 -0.048 0.000 1.082 315 H CA 1.396 57.387 56.048 -0.095 0.000 1.342 315 H CB -0.125 29.578 29.762 -0.098 0.000 1.389 315 H HN 0.225 nan 8.280 nan 0.000 0.511 316 R N 0.403 120.960 120.500 0.097 0.000 2.200 316 R HA -0.057 4.281 4.340 -0.002 0.000 0.234 316 R C 1.412 177.713 176.300 0.002 0.000 1.127 316 R CA 1.228 57.368 56.100 0.067 0.000 0.989 316 R CB 0.077 30.427 30.300 0.083 0.000 0.869 316 R HN 0.135 nan 8.270 nan 0.000 0.459 317 S N 0.391 116.083 115.700 -0.013 0.000 2.631 317 S HA 0.124 4.592 4.470 -0.002 0.000 0.217 317 S C 1.466 176.015 174.600 -0.085 0.000 0.958 317 S CA -0.119 58.054 58.200 -0.046 0.000 0.920 317 S CB 0.074 63.261 63.200 -0.021 0.000 0.776 317 S HN 0.293 nan 8.310 nan 0.000 0.517 318 I N 1.742 122.233 120.570 -0.131 0.000 2.286 318 I HA -0.231 3.937 4.170 -0.002 0.000 0.248 318 I C 2.736 178.803 176.117 -0.084 0.000 1.115 318 I CA 1.085 62.299 61.300 -0.144 0.000 1.392 318 I CB -0.486 37.372 38.000 -0.237 0.000 1.065 318 I HN 0.333 nan 8.210 nan 0.000 0.418 319 A N 0.238 123.019 122.820 -0.064 0.000 1.948 319 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 319 A C 1.504 179.082 177.584 -0.009 0.000 1.177 319 A CA 1.148 53.169 52.037 -0.027 0.000 0.636 319 A CB -0.698 18.297 19.000 -0.009 0.000 0.815 319 A HN 0.209 nan 8.150 nan 0.000 0.449 320 V N -0.645 119.257 119.914 -0.020 0.000 2.686 320 V HA 0.261 4.379 4.120 -0.002 0.000 0.295 320 V C 1.269 177.367 176.094 0.006 0.000 1.057 320 V CA -0.106 62.197 62.300 0.005 0.000 1.012 320 V CB 1.562 33.348 31.823 -0.061 0.000 1.006 320 V HN 0.611 nan 8.190 nan 0.000 0.477 321 K N 2.569 122.998 120.400 0.047 0.000 1.986 321 K HA 0.028 4.346 4.320 -0.002 0.000 0.215 321 K C 0.511 177.131 176.600 0.033 0.000 1.033 321 K CA 1.662 57.973 56.287 0.039 0.000 0.962 321 K CB 0.032 32.568 32.500 0.060 0.000 0.755 321 K HN 0.712 nan 8.250 nan 0.000 0.444 322 D N 0.330 120.770 120.400 0.067 0.000 2.930 322 D HA 0.330 4.969 4.640 -0.002 0.000 0.304 322 D C -0.596 175.738 176.300 0.056 0.000 1.298 322 D CA 0.086 54.112 54.000 0.043 0.000 0.949 322 D CB 0.770 41.586 40.800 0.027 0.000 1.013 322 D HN 0.419 nan 8.370 nan 0.000 0.510 323 G N -0.246 108.584 108.800 0.050 0.000 2.548 323 G HA2 0.446 4.404 3.960 -0.002 0.000 0.301 323 G HA3 0.446 4.404 3.960 -0.002 0.000 0.301 323 G C -1.437 173.427 174.900 -0.059 0.000 1.349 323 G CA -0.524 44.628 45.100 0.087 0.000 0.792 323 G HN 0.046 nan 8.290 nan 0.000 0.481 324 I N 0.020 120.560 120.570 -0.051 0.000 2.740 324 I HA 0.526 4.695 4.170 -0.002 0.000 0.303 324 I C -0.614 175.380 176.117 -0.204 0.000 1.044 324 I CA -0.769 60.452 61.300 -0.132 0.000 1.064 324 I CB 1.834 39.731 38.000 -0.171 0.000 1.249 324 I HN 0.284 nan 8.210 nan 0.000 0.433 325 L N 5.334 126.475 121.223 -0.135 0.000 2.316 325 L HA 0.473 4.812 4.340 -0.002 0.000 0.280 325 L C -0.307 176.527 176.870 -0.059 0.000 1.006 325 L CA -0.451 54.332 54.840 -0.095 0.000 0.836 325 L CB 1.489 43.515 42.059 -0.054 0.000 1.221 325 L HN 0.312 nan 8.230 nan 0.000 0.418 326 L N 2.055 123.238 121.223 -0.066 0.000 2.439 326 L HA 0.405 4.743 4.340 -0.002 0.000 0.261 326 L C 1.465 178.331 176.870 -0.007 0.000 1.153 326 L CA -0.335 54.465 54.840 -0.067 0.000 0.808 326 L CB 1.028 43.040 42.059 -0.078 0.000 1.126 326 L HN 0.704 nan 8.230 nan 0.000 0.460 327 A N 0.256 123.081 122.820 0.009 0.000 2.172 327 A HA -0.089 4.229 4.320 -0.002 0.000 0.216 327 A C 1.651 179.251 177.584 0.027 0.000 1.154 327 A CA 1.476 53.530 52.037 0.030 0.000 0.701 327 A CB -0.823 18.203 19.000 0.044 0.000 0.789 327 A HN 0.875 nan 8.150 nan 0.000 0.465 328 T N -4.691 109.874 114.554 0.018 0.000 3.206 328 T HA 0.430 4.778 4.350 -0.002 0.000 0.253 328 T C 1.268 175.979 174.700 0.018 0.000 1.042 328 T CA 0.874 62.985 62.100 0.019 0.000 0.931 328 T CB -0.011 68.866 68.868 0.015 0.000 1.029 328 T HN 1.521 nan 8.240 nan 0.000 0.564 329 G N 1.078 109.891 108.800 0.021 0.000 2.179 329 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.260 329 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.260 329 G C -0.084 174.839 174.900 0.039 0.000 0.977 329 G CA 0.132 45.249 45.100 0.029 0.000 0.641 329 G HN 0.656 nan 8.290 nan 0.000 0.533 330 L N 0.907 122.149 121.223 0.032 0.000 2.326 330 L HA 0.561 4.899 4.340 -0.002 0.000 0.278 330 L C 0.576 177.498 176.870 0.087 0.000 1.092 330 L CA -0.899 53.970 54.840 0.049 0.000 0.810 330 L CB 0.902 42.974 42.059 0.022 0.000 1.153 330 L HN 0.384 nan 8.230 nan 0.000 0.439 331 H N 3.871 122.944 119.070 0.004 0.000 2.597 331 H HA 0.436 4.991 4.556 -0.002 0.000 0.303 331 H C -1.161 174.185 175.328 0.031 0.000 1.057 331 H CA -0.866 55.195 56.048 0.022 0.000 1.261 331 H CB 1.182 30.961 29.762 0.028 0.000 1.397 331 H HN 0.342 nan 8.280 nan 0.000 0.461 332 V N 5.481 125.529 119.914 0.224 0.000 2.439 332 V HA 0.109 4.228 4.120 -0.002 0.000 0.282 332 V C 0.065 176.338 176.094 0.299 0.000 1.039 332 V CA -0.569 61.852 62.300 0.202 0.000 0.913 332 V CB 0.877 32.763 31.823 0.105 0.000 0.983 332 V HN 0.816 nan 8.190 nan 0.000 0.460 333 H N 3.305 122.438 119.070 0.104 0.000 2.502 333 H HA 0.492 5.047 4.556 -0.002 0.000 0.338 333 H C 1.015 176.196 175.328 -0.244 0.000 1.155 333 H CA -0.471 55.608 56.048 0.051 0.000 1.237 333 H CB 1.097 30.871 29.762 0.020 0.000 1.534 333 H HN 0.562 nan 8.280 nan 0.000 0.523 334 R N 2.314 122.183 120.500 -1.052 0.000 2.223 334 R HA -0.309 4.030 4.340 -0.002 0.000 0.229 334 R C 1.807 177.554 176.300 -0.922 0.000 1.105 334 R CA 2.751 58.281 56.100 -0.950 0.000 0.880 334 R CB -1.056 28.785 30.300 -0.766 0.000 0.853 334 R HN 0.981 nan 8.270 nan 0.000 0.429 335 N N -0.655 117.729 118.700 -0.527 0.000 2.132 335 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 335 N C 1.553 176.956 175.510 -0.177 0.000 1.015 335 N CA 1.695 54.612 53.050 -0.222 0.000 0.864 335 N CB -0.369 38.170 38.487 0.087 0.000 1.006 335 N HN 0.216 nan 8.380 nan 0.000 0.430 336 S N 1.379 116.988 115.700 -0.152 0.000 2.365 336 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 336 S C 2.367 176.822 174.600 -0.241 0.000 1.039 336 S CA 1.323 59.437 58.200 -0.143 0.000 1.033 336 S CB -0.566 62.566 63.200 -0.114 0.000 0.887 336 S HN 0.659 nan 8.310 nan 0.000 0.447 337 A N 1.216 123.725 122.820 -0.519 0.000 1.940 337 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 337 A C 1.778 179.248 177.584 -0.189 0.000 1.176 337 A CA 1.701 53.407 52.037 -0.551 0.000 0.631 337 A CB -0.882 17.315 19.000 -1.339 0.000 0.814 337 A HN 0.708 nan 8.150 nan 0.000 0.446 338 H N -0.816 118.126 119.070 -0.212 0.000 2.307 338 H HA -0.012 4.542 4.556 -0.003 0.000 0.303 338 H C 1.842 177.133 175.328 -0.061 0.000 1.073 338 H CA 0.840 56.828 56.048 -0.101 0.000 1.338 338 H CB 0.043 29.758 29.762 -0.078 0.000 1.389 338 H HN 0.464 nan 8.280 nan 0.000 0.503 339 S N 0.090 115.833 115.700 0.070 0.000 2.795 339 S HA 0.037 4.506 4.470 -0.002 0.000 0.236 339 S C 1.365 175.972 174.600 0.013 0.000 0.973 339 S CA 0.507 58.725 58.200 0.031 0.000 0.982 339 S CB -0.001 63.206 63.200 0.011 0.000 0.786 339 S HN 0.473 nan 8.310 nan 0.000 0.538 340 A N -0.428 122.403 122.820 0.018 0.000 2.600 340 A HA 0.614 4.933 4.320 -0.002 0.000 0.252 340 A C 1.324 178.950 177.584 0.069 0.000 1.200 340 A CA 0.287 52.337 52.037 0.020 0.000 0.981 340 A CB -0.086 18.904 19.000 -0.017 0.000 1.207 340 A HN 0.776 nan 8.150 nan 0.000 0.577 341 G N -0.313 108.532 108.800 0.075 0.000 2.148 341 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.254 341 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.254 341 G C 0.705 175.688 174.900 0.138 0.000 0.981 341 G CA 0.848 46.006 45.100 0.097 0.000 0.670 341 G HN 1.691 nan 8.290 nan 0.000 0.528 342 V N -1.655 118.331 119.914 0.120 0.000 2.982 342 V HA 0.734 4.852 4.120 -0.002 0.000 0.368 342 V C 1.219 177.392 176.094 0.132 0.000 1.350 342 V CA 0.175 62.542 62.300 0.110 0.000 1.251 342 V CB -0.032 31.846 31.823 0.092 0.000 1.284 342 V HN 0.936 nan 8.190 nan 0.000 0.533 343 G N -0.851 108.061 108.800 0.187 0.000 2.588 343 G HA2 0.532 4.491 3.960 -0.002 0.000 0.278 343 G HA3 0.532 4.491 3.960 -0.002 0.000 0.278 343 G C 0.967 175.990 174.900 0.206 0.000 1.307 343 G CA 0.333 45.640 45.100 0.345 0.000 1.016 343 G HN 1.495 nan 8.290 nan 0.000 0.503 344 A N -0.527 122.425 122.820 0.219 0.000 1.283 344 A HA -0.274 4.045 4.320 -0.002 0.000 0.229 344 A C 2.165 179.819 177.584 0.117 0.000 0.488 344 A CA 1.930 54.045 52.037 0.129 0.000 1.094 344 A CB -1.670 17.371 19.000 0.068 0.000 1.470 344 A HN 1.269 nan 8.150 nan 0.000 0.723 345 I N -0.826 119.798 120.570 0.090 0.000 2.423 345 I HA -0.149 4.019 4.170 -0.002 0.000 0.254 345 I C 2.034 178.190 176.117 0.064 0.000 1.151 345 I CA 2.661 63.980 61.300 0.031 0.000 1.421 345 I CB -0.854 37.085 38.000 -0.102 0.000 1.079 345 I HN 0.628 nan 8.210 nan 0.000 0.431 346 F N 1.323 121.261 119.950 -0.019 0.000 2.317 346 F HA -0.083 4.443 4.527 -0.001 0.000 0.293 346 F C 1.979 177.771 175.800 -0.013 0.000 1.085 346 F CA 1.051 59.038 58.000 -0.022 0.000 1.390 346 F CB -0.191 38.780 39.000 -0.047 0.000 1.077 346 F HN 0.040 nan 8.300 nan 0.000 0.517 347 D N -0.035 120.523 120.400 0.263 0.000 2.219 347 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 347 D C 2.249 178.570 176.300 0.035 0.000 0.970 347 D CA 0.920 55.019 54.000 0.165 0.000 0.851 347 D CB -0.133 40.784 40.800 0.194 0.000 0.943 347 D HN 0.265 nan 8.370 nan 0.000 0.488 348 R N 0.012 120.520 120.500 0.013 0.000 2.092 348 R HA -0.022 4.316 4.340 -0.002 0.000 0.231 348 R C 2.175 178.430 176.300 -0.074 0.000 1.119 348 R CA 0.528 56.613 56.100 -0.025 0.000 0.970 348 R CB -0.282 30.007 30.300 -0.018 0.000 0.864 348 R HN 0.109 nan 8.270 nan 0.000 0.440 349 V N 1.640 121.481 119.914 -0.123 0.000 2.407 349 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 349 V C 2.234 178.224 176.094 -0.173 0.000 1.055 349 V CA 1.661 63.858 62.300 -0.172 0.000 1.049 349 V CB -0.379 31.303 31.823 -0.235 0.000 0.662 349 V HN 0.266 nan 8.190 nan 0.000 0.455 350 L N 0.206 121.322 121.223 -0.179 0.000 2.109 350 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 350 L C 2.696 179.519 176.870 -0.079 0.000 1.086 350 L CA 1.941 56.704 54.840 -0.129 0.000 0.760 350 L CB -0.878 41.125 42.059 -0.093 0.000 0.910 350 L HN 0.587 nan 8.230 nan 0.000 0.437 351 T N -3.752 110.767 114.554 -0.060 0.000 2.866 351 T HA -0.041 4.307 4.350 -0.002 0.000 0.250 351 T C 1.632 176.300 174.700 -0.053 0.000 1.033 351 T CA 0.494 62.569 62.100 -0.043 0.000 1.145 351 T CB -0.196 68.659 68.868 -0.022 0.000 0.866 351 T HN 0.248 nan 8.240 nan 0.000 0.434 352 E N 0.577 120.740 120.200 -0.061 0.000 2.371 352 E HA 0.236 4.584 4.350 -0.002 0.000 0.194 352 E C 1.714 178.264 176.600 -0.083 0.000 1.012 352 E CA 0.416 56.776 56.400 -0.066 0.000 0.860 352 E CB 0.094 29.757 29.700 -0.061 0.000 0.811 352 E HN 0.503 nan 8.360 nan 0.000 0.502 353 L N -1.203 119.958 121.223 -0.102 0.000 2.862 353 L HA 0.054 4.393 4.340 -0.002 0.000 0.169 353 L C 2.125 178.927 176.870 -0.114 0.000 1.164 353 L CA 0.085 54.853 54.840 -0.121 0.000 0.858 353 L CB -0.354 41.603 42.059 -0.170 0.000 1.329 353 L HN -0.088 nan 8.230 nan 0.000 0.514 354 V N 0.576 120.414 119.914 -0.126 0.000 2.252 354 V HA -0.312 3.807 4.120 -0.002 0.000 0.249 354 V C 2.811 178.845 176.094 -0.100 0.000 1.056 354 V CA 2.473 64.702 62.300 -0.118 0.000 1.022 354 V CB -0.765 30.988 31.823 -0.116 0.000 0.641 354 V HN 0.646 nan 8.190 nan 0.000 0.445 355 S N -0.422 115.229 115.700 -0.081 0.000 2.402 355 S HA -0.205 4.263 4.470 -0.002 0.000 0.229 355 S C 2.017 176.580 174.600 -0.062 0.000 1.021 355 S CA 1.108 59.269 58.200 -0.065 0.000 0.974 355 S CB -0.283 62.888 63.200 -0.049 0.000 0.800 355 S HN 0.498 nan 8.310 nan 0.000 0.484 356 K N 1.280 121.642 120.400 -0.063 0.000 2.025 356 K HA 0.082 4.401 4.320 -0.002 0.000 0.207 356 K C 2.242 178.810 176.600 -0.055 0.000 1.049 356 K CA 1.546 57.800 56.287 -0.056 0.000 0.933 356 K CB -0.705 31.761 32.500 -0.057 0.000 0.714 356 K HN 0.524 nan 8.250 nan 0.000 0.438 357 M N 0.225 119.789 119.600 -0.060 0.000 2.213 357 M HA -0.135 4.344 4.480 -0.002 0.000 0.263 357 M C 2.396 178.650 176.300 -0.077 0.000 1.062 357 M CA 1.425 56.698 55.300 -0.044 0.000 1.105 357 M CB -0.277 32.302 32.600 -0.035 0.000 1.385 357 M HN 0.098 nan 8.290 nan 0.000 0.417 358 R N 0.735 121.177 120.500 -0.097 0.000 2.062 358 R HA -0.137 4.202 4.340 -0.002 0.000 0.229 358 R C 1.464 177.730 176.300 -0.057 0.000 1.128 358 R CA 1.747 57.792 56.100 -0.091 0.000 0.960 358 R CB -0.152 30.096 30.300 -0.086 0.000 0.855 358 R HN 0.282 nan 8.270 nan 0.000 0.432 359 D N 1.050 121.420 120.400 -0.049 0.000 2.149 359 D HA -0.198 4.440 4.640 -0.002 0.000 0.198 359 D C 1.822 178.099 176.300 -0.039 0.000 0.990 359 D CA 1.785 55.762 54.000 -0.038 0.000 0.839 359 D CB -0.127 40.652 40.800 -0.036 0.000 0.948 359 D HN 0.511 nan 8.370 nan 0.000 0.460 360 M N -1.033 118.539 119.600 -0.047 0.000 2.428 360 M HA 0.182 4.660 4.480 -0.002 0.000 0.239 360 M C -0.381 175.881 176.300 -0.063 0.000 1.121 360 M CA 0.169 55.433 55.300 -0.060 0.000 1.019 360 M CB 0.256 32.816 32.600 -0.067 0.000 1.485 360 M HN -0.286 nan 8.290 nan 0.000 0.484 361 Q N 2.747 122.525 119.800 -0.037 0.000 2.453 361 Q HA -0.143 4.195 4.340 -0.002 0.000 0.330 361 Q C -0.293 175.726 176.000 0.031 0.000 1.417 361 Q CA 0.839 56.638 55.803 -0.007 0.000 0.902 361 Q CB -1.726 27.019 28.738 0.011 0.000 1.154 361 Q HN 0.875 nan 8.270 nan 0.000 0.395 362 M N -0.424 119.215 119.600 0.064 0.000 2.239 362 M HA 0.287 4.766 4.480 -0.002 0.000 0.348 362 M C 0.259 176.727 176.300 0.280 0.000 1.239 362 M CA -0.005 55.374 55.300 0.132 0.000 1.114 362 M CB 0.506 33.184 32.600 0.130 0.000 1.641 362 M HN 0.169 nan 8.290 nan 0.000 0.453 363 D N 2.972 123.518 120.400 0.242 0.000 2.451 363 D HA 0.237 4.876 4.640 -0.002 0.000 0.259 363 D C 0.183 176.536 176.300 0.088 0.000 1.201 363 D CA -0.553 53.593 54.000 0.242 0.000 1.028 363 D CB 0.683 41.669 40.800 0.310 0.000 1.095 363 D HN 0.721 nan 8.370 nan 0.000 0.539 364 K N -1.176 119.251 120.400 0.046 0.000 2.283 364 K HA -0.069 4.250 4.320 -0.002 0.000 0.202 364 K C 1.730 178.276 176.600 -0.090 0.000 1.048 364 K CA 1.154 57.390 56.287 -0.084 0.000 0.948 364 K CB -0.144 32.349 32.500 -0.012 0.000 0.742 364 K HN 0.440 nan 8.250 nan 0.000 0.458 365 T N 0.956 115.467 114.554 -0.071 0.000 2.812 365 T HA -0.086 4.262 4.350 -0.002 0.000 0.264 365 T C 1.489 176.074 174.700 -0.191 0.000 1.042 365 T CA 1.090 63.068 62.100 -0.204 0.000 1.140 365 T CB -0.031 68.548 68.868 -0.482 0.000 0.870 365 T HN 0.295 nan 8.240 nan 0.000 0.445 366 E N 0.726 120.880 120.200 -0.077 0.000 2.077 366 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 366 E C 2.124 178.713 176.600 -0.019 0.000 0.989 366 E CA 0.808 57.220 56.400 0.020 0.000 0.800 366 E CB -0.240 29.544 29.700 0.141 0.000 0.746 366 E HN 0.230 nan 8.360 nan 0.000 0.452 367 L N 0.602 121.766 121.223 -0.099 0.000 2.083 367 L HA -0.057 4.281 4.340 -0.002 0.000 0.209 367 L C 2.135 178.952 176.870 -0.089 0.000 1.083 367 L CA 2.144 56.887 54.840 -0.162 0.000 0.752 367 L CB -0.710 41.100 42.059 -0.415 0.000 0.899 367 L HN 0.102 nan 8.230 nan 0.000 0.433 368 G N -1.077 107.693 108.800 -0.049 0.000 2.421 368 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 368 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 368 G C 1.517 176.481 174.900 0.107 0.000 1.171 368 G CA 1.014 46.161 45.100 0.079 0.000 0.775 368 G HN 0.554 nan 8.290 nan 0.000 0.543 369 C N 0.218 119.544 119.300 0.042 0.000 2.446 369 C HA 0.133 4.592 4.460 -0.002 0.000 0.277 369 C C 2.875 177.927 174.990 0.104 0.000 1.275 369 C CA 0.267 59.331 59.018 0.077 0.000 1.727 369 C CB -1.129 26.660 27.740 0.080 0.000 2.010 369 C HN 0.407 nan 8.230 nan 0.000 0.486 370 L N 0.437 121.704 121.223 0.073 0.000 2.017 370 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 370 L C 2.996 179.890 176.870 0.039 0.000 1.073 370 L CA 1.515 56.390 54.840 0.058 0.000 0.745 370 L CB -0.661 41.403 42.059 0.008 0.000 0.894 370 L HN 0.344 nan 8.230 nan 0.000 0.432 371 R N -0.195 120.318 120.500 0.021 0.000 2.105 371 R HA -0.161 4.178 4.340 -0.002 0.000 0.239 371 R C 2.286 178.681 176.300 0.157 0.000 1.135 371 R CA 1.400 57.504 56.100 0.007 0.000 0.967 371 R CB -0.460 29.771 30.300 -0.115 0.000 0.861 371 R HN 0.378 nan 8.270 nan 0.000 0.442 372 A N 1.142 124.068 122.820 0.176 0.000 1.929 372 A HA -0.087 4.231 4.320 -0.002 0.000 0.216 372 A C 2.156 179.719 177.584 -0.036 0.000 1.176 372 A CA 0.886 52.918 52.037 -0.008 0.000 0.628 372 A CB -0.345 18.637 19.000 -0.030 0.000 0.816 372 A HN 0.151 nan 8.150 nan 0.000 0.444 373 I N -0.418 120.199 120.570 0.078 0.000 2.179 373 I HA -0.229 3.939 4.170 -0.002 0.000 0.242 373 I C 2.343 178.511 176.117 0.085 0.000 1.088 373 I CA 1.196 62.560 61.300 0.107 0.000 1.357 373 I CB -0.285 37.825 38.000 0.183 0.000 1.051 373 I HN 0.156 nan 8.210 nan 0.000 0.409 374 V N 0.718 120.660 119.914 0.048 0.000 2.343 374 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 374 V C 2.380 178.483 176.094 0.016 0.000 1.051 374 V CA 1.736 64.047 62.300 0.019 0.000 1.036 374 V CB -0.549 31.255 31.823 -0.033 0.000 0.654 374 V HN 0.371 nan 8.190 nan 0.000 0.451 375 L N -0.299 120.908 121.223 -0.027 0.000 1.989 375 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 375 L C 1.467 178.346 176.870 0.015 0.000 1.071 375 L CA 1.991 56.785 54.840 -0.076 0.000 0.749 375 L CB -0.643 41.245 42.059 -0.285 0.000 0.890 375 L HN 0.274 nan 8.230 nan 0.000 0.431 376 F N 1.063 121.069 119.950 0.093 0.000 2.727 376 F HA 0.177 4.708 4.527 0.006 0.000 0.349 376 F C 0.628 176.451 175.800 0.039 0.000 1.172 376 F CA -0.782 57.260 58.000 0.071 0.000 1.355 376 F CB -1.985 37.029 39.000 0.022 0.000 1.546 376 F HN 0.226 nan 8.300 nan 0.000 0.596 377 N N 2.011 120.834 118.700 0.205 0.000 2.406 377 N HA 0.177 4.916 4.740 -0.002 0.000 0.251 377 N C -1.951 173.631 175.510 0.120 0.000 1.069 377 N CA -2.070 51.059 53.050 0.131 0.000 0.947 377 N CB 1.228 39.769 38.487 0.091 0.000 1.111 377 N HN -0.072 nan 8.380 nan 0.000 0.497 378 P HA -0.016 nan 4.420 nan 0.000 0.223 378 P C -0.069 177.265 177.300 0.057 0.000 1.151 378 P CA 0.933 64.072 63.100 0.066 0.000 0.787 378 P CB 0.321 32.047 31.700 0.045 0.000 0.788 379 D N -1.049 119.385 120.400 0.057 0.000 2.349 379 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 379 D C 0.040 176.370 176.300 0.050 0.000 1.029 379 D CA 0.464 54.492 54.000 0.047 0.000 0.879 379 D CB -0.242 40.583 40.800 0.042 0.000 0.906 379 D HN 0.106 nan 8.370 nan 0.000 0.528 380 S N 2.374 118.111 115.700 0.062 0.000 2.507 380 S HA -0.004 4.464 4.470 -0.002 0.000 0.299 380 S C 0.459 175.095 174.600 0.060 0.000 1.214 380 S CA -0.262 57.979 58.200 0.068 0.000 1.137 380 S CB -0.028 63.225 63.200 0.090 0.000 1.009 380 S HN 0.202 nan 8.310 nan 0.000 0.512 381 K N 1.977 122.408 120.400 0.051 0.000 2.548 381 K HA 0.141 4.460 4.320 -0.002 0.000 0.277 381 K C 1.282 177.910 176.600 0.046 0.000 1.001 381 K CA 0.454 56.767 56.287 0.043 0.000 1.102 381 K CB -0.458 32.066 32.500 0.039 0.000 0.848 381 K HN 0.762 nan 8.250 nan 0.000 0.487 382 G N 1.334 110.157 108.800 0.038 0.000 2.258 382 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.233 382 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.233 382 G C -0.018 174.904 174.900 0.036 0.000 1.006 382 G CA -0.056 45.065 45.100 0.036 0.000 0.620 382 G HN 0.553 nan 8.290 nan 0.000 0.511 383 L N 2.366 123.614 121.223 0.042 0.000 2.593 383 L HA 0.385 4.724 4.340 -0.002 0.000 0.287 383 L C 2.094 178.979 176.870 0.025 0.000 1.243 383 L CA 1.571 56.435 54.840 0.040 0.000 0.890 383 L CB 0.955 43.043 42.059 0.048 0.000 1.134 383 L HN 0.731 nan 8.230 nan 0.000 0.502 384 S N 3.254 118.964 115.700 0.017 0.000 2.355 384 S HA -0.094 4.374 4.470 -0.002 0.000 0.222 384 S C 0.939 175.540 174.600 0.002 0.000 1.031 384 S CA 1.109 59.313 58.200 0.007 0.000 0.993 384 S CB -0.194 63.006 63.200 0.000 0.000 0.859 384 S HN 0.764 nan 8.310 nan 0.000 0.453 385 N N 1.283 119.981 118.700 -0.002 0.000 2.727 385 N HA 0.457 5.195 4.740 -0.002 0.000 0.252 385 N C -2.553 172.951 175.510 -0.010 0.000 1.283 385 N CA -2.168 50.877 53.050 -0.010 0.000 0.782 385 N CB 1.414 39.888 38.487 -0.020 0.000 1.199 385 N HN -0.013 nan 8.380 nan 0.000 0.520 386 P HA -0.203 nan 4.420 nan 0.000 0.217 386 P C 1.110 178.404 177.300 -0.011 0.000 1.162 386 P CA 1.890 64.993 63.100 0.005 0.000 0.901 386 P CB 0.282 31.989 31.700 0.012 0.000 0.793 387 A N 0.439 123.249 122.820 -0.017 0.000 1.915 387 A HA -0.330 3.988 4.320 -0.002 0.000 0.220 387 A C 2.308 179.859 177.584 -0.055 0.000 1.198 387 A CA 2.543 54.563 52.037 -0.028 0.000 0.647 387 A CB -1.559 17.425 19.000 -0.025 0.000 0.825 387 A HN 0.448 nan 8.150 nan 0.000 0.456 388 E N -0.508 119.652 120.200 -0.066 0.000 2.268 388 E HA -0.081 4.268 4.350 -0.002 0.000 0.195 388 E C 1.539 178.047 176.600 -0.153 0.000 0.995 388 E CA 1.291 57.628 56.400 -0.105 0.000 0.836 388 E CB -0.215 29.428 29.700 -0.095 0.000 0.763 388 E HN 0.313 nan 8.360 nan 0.000 0.491 389 V N 1.103 120.951 119.914 -0.111 0.000 2.488 389 V HA -0.159 3.959 4.120 -0.002 0.000 0.246 389 V C 2.380 178.394 176.094 -0.135 0.000 1.046 389 V CA 1.819 64.043 62.300 -0.127 0.000 1.053 389 V CB -0.268 31.558 31.823 0.005 0.000 0.679 389 V HN 0.308 nan 8.190 nan 0.000 0.458 390 E N 1.530 121.682 120.200 -0.080 0.000 2.106 390 E HA -0.158 4.190 4.350 -0.002 0.000 0.192 390 E C 2.053 178.581 176.600 -0.120 0.000 0.984 390 E CA 1.748 58.108 56.400 -0.067 0.000 0.806 390 E CB -0.444 29.243 29.700 -0.022 0.000 0.750 390 E HN 0.478 nan 8.360 nan 0.000 0.458 391 A N 0.454 123.193 122.820 -0.136 0.000 1.969 391 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 391 A C 2.327 179.777 177.584 -0.224 0.000 1.169 391 A CA 1.189 53.137 52.037 -0.149 0.000 0.635 391 A CB -0.571 18.346 19.000 -0.137 0.000 0.810 391 A HN 0.356 nan 8.150 nan 0.000 0.445 392 L N -1.128 119.890 121.223 -0.341 0.000 2.072 392 L HA -0.117 4.221 4.340 -0.002 0.000 0.205 392 L C 2.775 179.443 176.870 -0.336 0.000 1.079 392 L CA 1.506 56.048 54.840 -0.496 0.000 0.752 392 L CB -0.402 41.018 42.059 -1.065 0.000 0.906 392 L HN 0.495 nan 8.230 nan 0.000 0.436 393 R N 0.515 120.851 120.500 -0.274 0.000 2.120 393 R HA -0.188 4.150 4.340 -0.002 0.000 0.234 393 R C 1.933 177.899 176.300 -0.558 0.000 1.123 393 R CA 1.526 57.472 56.100 -0.256 0.000 0.975 393 R CB -0.039 30.122 30.300 -0.232 0.000 0.866 393 R HN 0.420 nan 8.270 nan 0.000 0.446 394 E N 0.195 120.176 120.200 -0.364 0.000 2.107 394 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 394 E C 1.884 178.450 176.600 -0.057 0.000 0.982 394 E CA 0.982 57.272 56.400 -0.184 0.000 0.809 394 E CB 0.142 29.833 29.700 -0.016 0.000 0.756 394 E HN 0.355 nan 8.360 nan 0.000 0.459 395 K N 0.456 120.800 120.400 -0.094 0.000 2.097 395 K HA -0.115 4.203 4.320 -0.002 0.000 0.206 395 K C 2.112 178.724 176.600 0.020 0.000 1.049 395 K CA 1.023 57.285 56.287 -0.041 0.000 0.933 395 K CB 0.024 32.467 32.500 -0.094 0.000 0.717 395 K HN -0.008 nan 8.250 nan 0.000 0.442 396 V N 0.495 120.414 119.914 0.008 0.000 2.379 396 V HA -0.227 3.891 4.120 -0.002 0.000 0.245 396 V C 1.933 178.153 176.094 0.210 0.000 1.044 396 V CA 1.466 63.823 62.300 0.096 0.000 1.036 396 V CB -0.619 31.273 31.823 0.116 0.000 0.664 396 V HN 0.180 nan 8.190 nan 0.000 0.453 397 Y N 1.120 121.526 120.300 0.178 0.000 2.114 397 Y HA -0.255 4.297 4.550 0.003 0.000 0.282 397 Y C 2.629 178.620 175.900 0.151 0.000 1.165 397 Y CA 1.054 59.318 58.100 0.273 0.000 1.148 397 Y CB -1.530 37.094 38.460 0.272 0.000 0.972 397 Y HN 0.211 nan 8.280 nan 0.000 0.504 398 A N -0.536 122.424 122.820 0.233 0.000 1.883 398 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 398 A C 2.537 180.134 177.584 0.022 0.000 1.186 398 A CA 2.249 54.327 52.037 0.068 0.000 0.624 398 A CB -1.109 17.928 19.000 0.060 0.000 0.822 398 A HN 0.421 nan 8.150 nan 0.000 0.444 399 S N -0.524 115.219 115.700 0.072 0.000 2.368 399 S HA -0.144 4.324 4.470 -0.002 0.000 0.225 399 S C 1.875 176.541 174.600 0.108 0.000 1.030 399 S CA 1.442 59.687 58.200 0.075 0.000 0.999 399 S CB -0.474 62.771 63.200 0.076 0.000 0.844 399 S HN 0.483 nan 8.310 nan 0.000 0.459 400 L N 2.122 123.435 121.223 0.149 0.000 2.017 400 L HA -0.080 4.258 4.340 -0.002 0.000 0.208 400 L C 2.310 179.237 176.870 0.096 0.000 1.073 400 L CA 2.042 57.018 54.840 0.227 0.000 0.745 400 L CB -0.853 41.444 42.059 0.396 0.000 0.894 400 L HN 0.366 nan 8.230 nan 0.000 0.432 401 E N -0.607 119.380 120.200 -0.354 0.000 2.058 401 E HA -0.264 4.084 4.350 -0.002 0.000 0.194 401 E C 2.057 178.507 176.600 -0.249 0.000 0.997 401 E CA 1.347 57.266 56.400 -0.802 0.000 0.801 401 E CB -0.222 28.727 29.700 -1.252 0.000 0.746 401 E HN 0.606 nan 8.360 nan 0.000 0.450 402 A N 0.372 123.126 122.820 -0.110 0.000 1.877 402 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 402 A C 2.094 179.712 177.584 0.056 0.000 1.186 402 A CA 1.595 53.623 52.037 -0.014 0.000 0.620 402 A CB -1.099 17.909 19.000 0.013 0.000 0.822 402 A HN 0.626 nan 8.150 nan 0.000 0.443 403 Y N 0.220 120.522 120.300 0.002 0.000 2.128 403 Y HA -0.334 4.215 4.550 -0.002 0.000 0.284 403 Y C 2.610 178.574 175.900 0.108 0.000 1.154 403 Y CA 1.888 60.015 58.100 0.044 0.000 1.149 403 Y CB -0.713 37.782 38.460 0.059 0.000 0.976 403 Y HN 0.386 nan 8.280 nan 0.000 0.505 404 C N 0.933 120.302 119.300 0.115 0.000 2.413 404 C HA -0.180 4.279 4.460 -0.002 0.000 0.276 404 C C 2.623 177.654 174.990 0.069 0.000 1.236 404 C CA 1.598 60.712 59.018 0.161 0.000 1.735 404 C CB -1.013 26.885 27.740 0.263 0.000 2.031 404 C HN 0.562 nan 8.230 nan 0.000 0.474 405 K N -0.275 120.138 120.400 0.021 0.000 2.002 405 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 405 K C 1.923 178.504 176.600 -0.033 0.000 1.048 405 K CA 1.881 58.170 56.287 0.004 0.000 0.930 405 K CB -0.452 32.041 32.500 -0.011 0.000 0.714 405 K HN 0.644 nan 8.250 nan 0.000 0.438 406 H N 0.964 119.954 119.070 -0.132 0.000 2.290 406 H HA -0.158 4.397 4.556 -0.002 0.000 0.298 406 H C 2.113 177.293 175.328 -0.247 0.000 1.087 406 H CA 2.203 58.155 56.048 -0.160 0.000 1.291 406 H CB 0.181 29.852 29.762 -0.153 0.000 1.369 406 H HN -0.084 nan 8.280 nan 0.000 0.492 407 K N -0.648 119.614 120.400 -0.230 0.000 2.167 407 K HA -0.033 4.285 4.320 -0.002 0.000 0.203 407 K C -0.219 176.002 176.600 -0.631 0.000 1.052 407 K CA 0.922 56.897 56.287 -0.519 0.000 0.956 407 K CB 0.282 32.188 32.500 -0.991 0.000 0.735 407 K HN 0.362 nan 8.250 nan 0.000 0.451 408 Y N 0.479 120.705 120.300 -0.123 0.000 2.525 408 Y HA 0.282 4.830 4.550 -0.004 0.000 0.365 408 Y C -2.011 173.860 175.900 -0.047 0.000 0.929 408 Y CA -2.467 55.596 58.100 -0.061 0.000 1.196 408 Y CB 1.034 39.478 38.460 -0.027 0.000 1.232 408 Y HN 0.114 nan 8.280 nan 0.000 0.613 409 P HA -0.184 nan 4.420 nan 0.000 0.220 409 P C 0.354 177.670 177.300 0.027 0.000 1.148 409 P CA 1.503 64.604 63.100 0.001 0.000 0.803 409 P CB 0.473 32.137 31.700 -0.059 0.000 0.782 410 E N 0.580 120.807 120.200 0.046 0.000 2.338 410 E HA -0.147 4.201 4.350 -0.002 0.000 0.197 410 E C 0.896 177.525 176.600 0.049 0.000 1.007 410 E CA 0.708 57.134 56.400 0.043 0.000 0.849 410 E CB -0.666 29.064 29.700 0.050 0.000 0.774 410 E HN 0.570 nan 8.360 nan 0.000 0.506 411 Q N -0.649 119.193 119.800 0.070 0.000 2.771 411 Q HA 0.313 4.651 4.340 -0.002 0.000 0.247 411 Q C -2.435 173.600 176.000 0.058 0.000 0.986 411 Q CA -1.987 53.846 55.803 0.050 0.000 0.713 411 Q CB 1.497 30.250 28.738 0.026 0.000 1.241 411 Q HN -0.131 nan 8.270 nan 0.000 0.488 412 P HA -0.165 nan 4.420 nan 0.000 0.217 412 P C 1.043 178.386 177.300 0.072 0.000 1.148 412 P CA 1.629 64.762 63.100 0.054 0.000 0.828 412 P CB 0.164 31.886 31.700 0.036 0.000 0.783 413 G N -1.083 107.749 108.800 0.054 0.000 3.371 413 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.248 413 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.248 413 G C 1.345 176.278 174.900 0.054 0.000 1.161 413 G CA -0.282 44.851 45.100 0.054 0.000 0.796 413 G HN 0.160 nan 8.290 nan 0.000 0.539 414 R N -0.551 119.993 120.500 0.073 0.000 2.115 414 R HA -0.047 4.291 4.340 -0.002 0.000 0.230 414 R C 1.913 178.286 176.300 0.122 0.000 1.111 414 R CA 0.858 56.987 56.100 0.050 0.000 0.976 414 R CB -0.276 30.032 30.300 0.013 0.000 0.870 414 R HN 0.328 nan 8.270 nan 0.000 0.445 415 F N 1.032 120.994 119.950 0.019 0.000 2.075 415 F HA -0.094 4.428 4.527 -0.008 0.000 0.297 415 F C 2.055 177.853 175.800 -0.003 0.000 1.113 415 F CA 1.456 59.474 58.000 0.030 0.000 1.218 415 F CB -0.773 38.250 39.000 0.039 0.000 0.984 415 F HN 0.072 nan 8.300 nan 0.000 0.472 416 A N 0.028 122.762 122.820 -0.143 0.000 1.933 416 A HA -0.233 4.085 4.320 -0.002 0.000 0.218 416 A C 2.349 179.818 177.584 -0.192 0.000 1.175 416 A CA 1.844 53.725 52.037 -0.260 0.000 0.628 416 A CB -0.874 18.057 19.000 -0.115 0.000 0.814 416 A HN 0.464 nan 8.150 nan 0.000 0.444 417 K N -1.023 119.317 120.400 -0.100 0.000 2.097 417 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 417 K C 1.786 178.333 176.600 -0.088 0.000 1.049 417 K CA 1.184 57.423 56.287 -0.080 0.000 0.933 417 K CB -0.213 32.256 32.500 -0.052 0.000 0.717 417 K HN 0.310 nan 8.250 nan 0.000 0.442 418 L N 1.242 122.416 121.223 -0.080 0.000 2.017 418 L HA -0.138 4.200 4.340 -0.002 0.000 0.208 418 L C 2.075 178.880 176.870 -0.109 0.000 1.073 418 L CA 1.500 56.307 54.840 -0.056 0.000 0.745 418 L CB -0.767 41.306 42.059 0.023 0.000 0.894 418 L HN 0.243 nan 8.230 nan 0.000 0.432 419 L N -1.236 119.853 121.223 -0.223 0.000 2.131 419 L HA -0.211 4.127 4.340 -0.002 0.000 0.210 419 L C 1.929 178.703 176.870 -0.160 0.000 1.092 419 L CA 0.869 55.564 54.840 -0.240 0.000 0.759 419 L CB -0.425 41.372 42.059 -0.437 0.000 0.903 419 L HN 0.234 nan 8.230 nan 0.000 0.435 420 L N -0.380 120.756 121.223 -0.145 0.000 2.660 420 L HA 0.003 4.341 4.340 -0.002 0.000 0.238 420 L C 2.007 178.828 176.870 -0.083 0.000 1.161 420 L CA -0.180 54.597 54.840 -0.106 0.000 0.937 420 L CB -0.302 41.700 42.059 -0.096 0.000 1.122 420 L HN 0.176 nan 8.230 nan 0.000 0.435 421 R N -0.295 120.157 120.500 -0.080 0.000 2.223 421 R HA 0.160 4.499 4.340 -0.002 0.000 0.198 421 R C 1.954 178.209 176.300 -0.074 0.000 0.984 421 R CA 0.481 56.538 56.100 -0.072 0.000 1.018 421 R CB -0.102 30.160 30.300 -0.063 0.000 0.945 421 R HN 0.372 nan 8.270 nan 0.000 0.479 422 L N 0.677 121.857 121.223 -0.070 0.000 2.141 422 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 422 L C -0.688 176.145 176.870 -0.062 0.000 1.094 422 L CA 1.089 55.891 54.840 -0.063 0.000 0.763 422 L CB -1.346 40.687 42.059 -0.043 0.000 0.908 422 L HN 0.049 nan 8.230 nan 0.000 0.437 423 P HA -0.129 nan 4.420 nan 0.000 0.216 423 P C 1.590 178.856 177.300 -0.057 0.000 1.153 423 P CA 1.598 64.667 63.100 -0.052 0.000 0.848 423 P CB 0.064 31.735 31.700 -0.049 0.000 0.787 424 A N -0.628 122.153 122.820 -0.064 0.000 1.933 424 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 424 A C 2.118 179.650 177.584 -0.087 0.000 1.175 424 A CA 1.322 53.318 52.037 -0.069 0.000 0.628 424 A CB -1.651 17.306 19.000 -0.071 0.000 0.814 424 A HN 0.146 nan 8.150 nan 0.000 0.444 425 L N -0.587 120.576 121.223 -0.101 0.000 2.083 425 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 425 L C 2.345 179.143 176.870 -0.120 0.000 1.083 425 L CA 2.177 56.939 54.840 -0.130 0.000 0.752 425 L CB -0.519 41.457 42.059 -0.138 0.000 0.899 425 L HN 0.352 nan 8.230 nan 0.000 0.433 426 R N -0.264 120.181 120.500 -0.092 0.000 2.062 426 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 426 R C 2.661 178.919 176.300 -0.068 0.000 1.136 426 R CA 1.887 57.939 56.100 -0.079 0.000 0.948 426 R CB -0.944 29.323 30.300 -0.056 0.000 0.845 426 R HN 0.641 nan 8.270 nan 0.000 0.430 427 S N -0.381 115.286 115.700 -0.055 0.000 2.383 427 S HA -0.060 4.409 4.470 -0.002 0.000 0.227 427 S C 2.138 176.713 174.600 -0.041 0.000 1.026 427 S CA 1.184 59.361 58.200 -0.038 0.000 0.981 427 S CB -0.421 62.761 63.200 -0.030 0.000 0.818 427 S HN 0.363 nan 8.310 nan 0.000 0.472 428 I N 2.007 122.541 120.570 -0.060 0.000 2.252 428 I HA -0.034 4.135 4.170 -0.002 0.000 0.245 428 I C 2.904 178.976 176.117 -0.075 0.000 1.102 428 I CA 1.150 62.412 61.300 -0.063 0.000 1.385 428 I CB -0.974 36.974 38.000 -0.087 0.000 1.064 428 I HN 0.510 nan 8.210 nan 0.000 0.414 429 G N 0.955 109.689 108.800 -0.110 0.000 2.422 429 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.218 429 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.218 429 G C 1.721 176.549 174.900 -0.121 0.000 1.146 429 G CA 0.393 45.401 45.100 -0.153 0.000 0.769 429 G HN 0.252 nan 8.290 nan 0.000 0.547 430 L N -0.109 121.071 121.223 -0.071 0.000 2.093 430 L HA 0.027 4.365 4.340 -0.002 0.000 0.208 430 L C 2.762 179.644 176.870 0.021 0.000 1.085 430 L CA 1.349 56.174 54.840 -0.026 0.000 0.755 430 L CB -0.229 41.825 42.059 -0.008 0.000 0.904 430 L HN 0.199 nan 8.230 nan 0.000 0.435 431 K N -0.601 119.817 120.400 0.030 0.000 2.211 431 K HA -0.150 4.169 4.320 -0.002 0.000 0.203 431 K C 2.191 178.886 176.600 0.159 0.000 1.050 431 K CA 1.123 57.471 56.287 0.100 0.000 0.945 431 K CB -0.069 32.485 32.500 0.089 0.000 0.732 431 K HN 0.314 nan 8.250 nan 0.000 0.451 432 C N 0.661 119.989 119.300 0.046 0.000 2.440 432 C HA -0.001 4.457 4.460 -0.002 0.000 0.278 432 C C 2.338 177.343 174.990 0.025 0.000 1.295 432 C CA 0.414 59.447 59.018 0.025 0.000 1.738 432 C CB -0.650 27.064 27.740 -0.042 0.000 1.987 432 C HN 0.502 nan 8.230 nan 0.000 0.492 433 L N 0.361 121.562 121.223 -0.038 0.000 2.217 433 L HA -0.110 4.229 4.340 -0.002 0.000 0.211 433 L C 2.602 179.451 176.870 -0.036 0.000 1.107 433 L CA 1.212 55.980 54.840 -0.122 0.000 0.783 433 L CB -0.685 41.341 42.059 -0.056 0.000 0.919 433 L HN 0.494 nan 8.230 nan 0.000 0.442 434 E N -0.327 119.948 120.200 0.124 0.000 2.072 434 E HA -0.236 4.112 4.350 -0.002 0.000 0.191 434 E C 2.037 178.775 176.600 0.230 0.000 0.985 434 E CA 1.248 57.782 56.400 0.223 0.000 0.801 434 E CB 0.107 29.918 29.700 0.185 0.000 0.750 434 E HN 0.504 nan 8.360 nan 0.000 0.452 435 H N -0.284 118.798 119.070 0.020 0.000 2.293 435 H HA -0.109 4.445 4.556 -0.003 0.000 0.300 435 H C 1.848 176.979 175.328 -0.328 0.000 1.082 435 H CA 1.265 57.191 56.048 -0.203 0.000 1.308 435 H CB -0.081 29.578 29.762 -0.172 0.000 1.375 435 H HN 0.121 nan 8.280 nan 0.000 0.495 436 L N -0.320 120.915 121.223 0.019 0.000 2.129 436 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 436 L C 1.260 178.107 176.870 -0.038 0.000 1.087 436 L CA 1.535 56.402 54.840 0.044 0.000 0.757 436 L CB -0.967 40.991 42.059 -0.168 0.000 0.896 436 L HN 0.280 nan 8.230 nan 0.000 0.434 437 F N -3.064 116.932 119.950 0.077 0.000 2.765 437 F HA 0.070 4.595 4.527 -0.005 0.000 0.302 437 F C 1.623 177.316 175.800 -0.179 0.000 1.111 437 F CA -0.193 57.789 58.000 -0.030 0.000 1.359 437 F CB -0.620 38.335 39.000 -0.075 0.000 1.097 437 F HN -0.082 nan 8.300 nan 0.000 0.577 438 F N -1.800 118.096 119.950 -0.091 0.000 2.684 438 F HA 0.198 4.723 4.527 -0.003 0.000 0.298 438 F C 0.743 176.374 175.800 -0.282 0.000 1.120 438 F CA 0.121 57.978 58.000 -0.238 0.000 1.332 438 F CB 0.018 38.743 39.000 -0.458 0.000 0.986 438 F HN -0.149 nan 8.300 nan 0.000 0.524 439 F N -1.426 118.653 119.950 0.215 0.000 2.835 439 F HA 0.206 4.731 4.527 -0.003 0.000 0.341 439 F C 1.885 177.757 175.800 0.120 0.000 0.940 439 F CA -0.362 57.730 58.000 0.153 0.000 1.125 439 F CB -0.304 38.774 39.000 0.131 0.000 0.974 439 F HN -0.246 nan 8.300 nan 0.000 0.601 440 K N 0.453 121.038 120.400 0.309 0.000 2.021 440 K HA 0.058 4.376 4.320 -0.002 0.000 0.205 440 K C 0.594 177.287 176.600 0.156 0.000 1.047 440 K CA 0.897 57.321 56.287 0.228 0.000 0.943 440 K CB 0.019 32.689 32.500 0.282 0.000 0.725 440 K HN -0.076 nan 8.250 nan 0.000 0.439 441 L N 3.144 124.437 121.223 0.117 0.000 2.448 441 L HA 0.115 4.454 4.340 -0.002 0.000 0.278 441 L C 0.882 177.804 176.870 0.086 0.000 1.201 441 L CA 0.851 55.723 54.840 0.054 0.000 1.036 441 L CB -0.061 41.977 42.059 -0.034 0.000 1.325 441 L HN 0.577 nan 8.230 nan 0.000 0.441 442 I N -0.234 120.395 120.570 0.100 0.000 4.525 442 I HA -0.195 3.974 4.170 -0.002 0.000 0.296 442 I C 1.330 177.512 176.117 0.109 0.000 0.504 442 I CA 0.770 62.136 61.300 0.110 0.000 1.428 442 I CB -0.733 37.359 38.000 0.153 0.000 3.526 442 I HN 0.572 nan 8.210 nan 0.000 1.068 443 G N 2.302 111.180 108.800 0.130 0.000 2.690 443 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.334 443 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.334 443 G C -0.056 174.893 174.900 0.082 0.000 1.250 443 G CA 1.052 46.216 45.100 0.106 0.000 0.994 443 G HN 0.913 nan 8.290 nan 0.000 0.549 444 D N -0.186 120.248 120.400 0.057 0.000 4.669 444 D HA 0.084 4.722 4.640 -0.002 0.000 0.240 444 D C 0.961 177.276 176.300 0.024 0.000 1.111 444 D CA 2.629 56.652 54.000 0.040 0.000 1.179 444 D CB -1.816 39.010 40.800 0.044 0.000 0.750 444 D HN 2.379 nan 8.370 nan 0.000 0.360 445 T N -1.464 113.102 114.554 0.020 0.000 4.141 445 T HA -0.179 4.169 4.350 -0.002 0.000 0.352 445 T C -0.779 173.927 174.700 0.010 0.000 0.756 445 T CA 0.262 62.368 62.100 0.010 0.000 1.958 445 T CB -1.503 67.364 68.868 -0.002 0.000 1.848 445 T HN 0.477 nan 8.240 nan 0.000 0.872 446 P HA 0.113 nan 4.420 nan 0.000 0.295 446 P C 1.119 178.432 177.300 0.023 0.000 1.901 446 P CA 0.716 63.837 63.100 0.034 0.000 1.673 446 P CB 0.183 31.909 31.700 0.042 0.000 0.510 447 I N -5.380 115.210 120.570 0.033 0.000 3.145 447 I HA 0.455 4.623 4.170 -0.002 0.000 0.313 447 I C -0.325 175.810 176.117 0.031 0.000 1.122 447 I CA -1.343 59.971 61.300 0.023 0.000 0.987 447 I CB 1.551 39.564 38.000 0.022 0.000 1.236 447 I HN -0.024 nan 8.210 nan 0.000 0.453 448 D N 2.745 123.163 120.400 0.029 0.000 2.478 448 D HA 0.101 4.739 4.640 -0.002 0.000 0.234 448 D C 0.353 176.685 176.300 0.054 0.000 1.154 448 D CA 0.507 54.537 54.000 0.051 0.000 0.874 448 D CB 0.965 41.806 40.800 0.068 0.000 1.198 448 D HN 0.603 nan 8.370 nan 0.000 0.455 449 T N 1.179 115.784 114.554 0.086 0.000 2.619 449 T HA 0.038 4.386 4.350 -0.002 0.000 0.330 449 T C 1.364 176.148 174.700 0.140 0.000 1.037 449 T CA -0.324 61.833 62.100 0.095 0.000 1.005 449 T CB 0.280 69.206 68.868 0.097 0.000 1.084 449 T HN 0.610 nan 8.240 nan 0.000 0.521 450 F N -1.192 118.696 119.950 -0.104 0.000 2.583 450 F HA -0.359 4.166 4.527 -0.003 0.000 0.659 450 F C 1.504 177.125 175.800 -0.300 0.000 0.489 450 F CA 1.226 59.089 58.000 -0.227 0.000 0.707 450 F CB -0.938 37.820 39.000 -0.404 0.000 1.607 450 F HN 0.431 nan 8.300 nan 0.000 0.260 451 L N 1.025 122.135 121.223 -0.190 0.000 2.027 451 L HA -0.165 4.173 4.340 -0.002 0.000 0.206 451 L C 2.287 179.032 176.870 -0.207 0.000 1.074 451 L CA 2.657 57.266 54.840 -0.386 0.000 0.745 451 L CB -0.767 41.138 42.059 -0.257 0.000 0.898 451 L HN 0.503 nan 8.230 nan 0.000 0.433 452 M N -0.404 119.165 119.600 -0.052 0.000 2.202 452 M HA -0.225 4.254 4.480 -0.002 0.000 0.262 452 M C 2.176 178.498 176.300 0.036 0.000 1.063 452 M CA 1.831 57.147 55.300 0.026 0.000 1.097 452 M CB -0.379 32.252 32.600 0.051 0.000 1.382 452 M HN 0.487 nan 8.290 nan 0.000 0.413 453 E N -0.761 119.454 120.200 0.025 0.000 2.107 453 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 453 E C 1.752 178.356 176.600 0.008 0.000 0.982 453 E CA 1.178 57.611 56.400 0.055 0.000 0.809 453 E CB 0.092 29.872 29.700 0.133 0.000 0.756 453 E HN 0.411 nan 8.360 nan 0.000 0.459 454 M N 0.277 119.780 119.600 -0.160 0.000 2.200 454 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 454 M C 1.829 178.142 176.300 0.023 0.000 1.066 454 M CA 0.729 55.864 55.300 -0.275 0.000 1.127 454 M CB -0.720 31.247 32.600 -1.055 0.000 1.379 454 M HN 0.139 nan 8.290 nan 0.000 0.420 455 L N 1.550 122.801 121.223 0.048 0.000 2.762 455 L HA -0.092 4.247 4.340 -0.002 0.000 0.250 455 L C 1.322 178.484 176.870 0.486 0.000 1.160 455 L CA 0.728 55.769 54.840 0.335 0.000 0.951 455 L CB -1.110 41.074 42.059 0.207 0.000 1.148 455 L HN 0.366 nan 8.230 nan 0.000 0.424 456 E N -0.748 119.611 120.200 0.265 0.000 2.411 456 E HA 0.516 4.864 4.350 -0.002 0.000 0.204 456 E C 0.479 177.126 176.600 0.078 0.000 1.059 456 E CA 0.153 56.637 56.400 0.139 0.000 1.112 456 E CB 0.032 29.782 29.700 0.082 0.000 1.168 456 E HN 0.183 nan 8.360 nan 0.000 0.445 457 A N 1.498 124.418 122.820 0.166 0.000 2.507 457 A HA -0.140 4.179 4.320 -0.002 0.000 0.684 457 A C -2.156 175.496 177.584 0.112 0.000 0.218 457 A CA 0.061 52.152 52.037 0.090 0.000 0.164 457 A CB -1.380 17.520 19.000 -0.167 0.000 3.954 457 A HN 0.523 nan 8.150 nan 0.000 0.547 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.162 63.100 0.104 0.000 0.800 458 P CB 0.000 31.768 31.700 0.114 0.000 0.726