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 1fm9_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 0.000 175.531 175.510 0.036 0.000 1.280 227 N CA 0.000 53.063 53.050 0.022 0.000 0.885 227 N CB 0.000 38.493 38.487 0.010 0.000 1.341 228 E N 0.171 120.396 120.200 0.041 0.000 2.723 228 E HA 0.396 4.747 4.350 0.002 0.000 0.219 228 E C -0.705 175.933 176.600 0.064 0.000 1.060 228 E CA 0.159 56.584 56.400 0.041 0.000 1.291 228 E CB 0.106 29.823 29.700 0.028 0.000 1.265 228 E HN 0.438 nan 8.360 nan 0.000 0.438 229 D N 0.201 120.670 120.400 0.114 0.000 3.507 229 D HA -0.190 4.451 4.640 0.002 0.000 0.208 229 D C 0.250 176.702 176.300 0.253 0.000 1.223 229 D CA 1.523 55.630 54.000 0.177 0.000 2.248 229 D CB -0.593 40.233 40.800 0.043 0.000 1.247 229 D HN 0.363 nan 8.370 nan 0.000 0.475 230 M N 1.356 121.033 119.600 0.127 0.000 2.353 230 M HA 0.250 4.731 4.480 0.002 0.000 0.218 230 M C -2.616 173.722 176.300 0.063 0.000 1.044 230 M CA -1.467 53.897 55.300 0.106 0.000 0.615 230 M CB 1.362 34.026 32.600 0.107 0.000 1.531 230 M HN -0.137 nan 8.290 nan 0.000 0.378 231 P HA 0.025 nan 4.420 nan 0.000 0.266 231 P C 1.057 178.367 177.300 0.017 0.000 1.215 231 P CA 0.107 63.222 63.100 0.025 0.000 0.763 231 P CB 1.571 33.276 31.700 0.007 0.000 0.806 232 V N 3.531 123.462 119.914 0.029 0.000 2.720 232 V HA -0.234 3.887 4.120 0.002 0.000 0.256 232 V C 1.997 178.083 176.094 -0.013 0.000 1.082 232 V CA 2.026 64.323 62.300 -0.005 0.000 1.101 232 V CB -0.840 30.988 31.823 0.009 0.000 0.693 232 V HN 0.467 nan 8.190 nan 0.000 0.479 233 E N -0.191 120.018 120.200 0.016 0.000 2.072 233 E HA -0.144 4.207 4.350 0.002 0.000 0.191 233 E C 2.372 178.969 176.600 -0.005 0.000 0.985 233 E CA 1.048 57.458 56.400 0.016 0.000 0.801 233 E CB -0.271 29.444 29.700 0.025 0.000 0.750 233 E HN 0.497 nan 8.360 nan 0.000 0.452 234 R N 0.255 120.743 120.500 -0.019 0.000 2.115 234 R HA 0.017 4.358 4.340 0.002 0.000 0.230 234 R C 2.333 178.599 176.300 -0.057 0.000 1.111 234 R CA 0.962 57.037 56.100 -0.042 0.000 0.976 234 R CB -0.342 29.921 30.300 -0.061 0.000 0.870 234 R HN 0.217 nan 8.270 nan 0.000 0.445 235 I N 0.900 121.440 120.570 -0.049 0.000 2.179 235 I HA -0.303 3.868 4.170 0.002 0.000 0.242 235 I C 2.495 178.610 176.117 -0.004 0.000 1.088 235 I CA 1.176 62.448 61.300 -0.045 0.000 1.357 235 I CB -0.245 37.740 38.000 -0.025 0.000 1.051 235 I HN 0.214 nan 8.210 nan 0.000 0.409 236 L N 0.682 121.897 121.223 -0.013 0.000 2.046 236 L HA -0.236 4.105 4.340 0.002 0.000 0.208 236 L C 2.474 179.359 176.870 0.025 0.000 1.077 236 L CA 1.805 56.647 54.840 0.003 0.000 0.747 236 L CB -0.311 41.748 42.059 -0.000 0.000 0.896 236 L HN 0.321 nan 8.230 nan 0.000 0.432 237 E N -0.312 119.894 120.200 0.011 0.000 2.153 237 E HA -0.207 4.145 4.350 0.002 0.000 0.194 237 E C 2.138 178.752 176.600 0.023 0.000 0.988 237 E CA 1.023 57.431 56.400 0.013 0.000 0.811 237 E CB -0.079 29.620 29.700 -0.003 0.000 0.746 237 E HN 0.606 nan 8.360 nan 0.000 0.466 238 A N 1.560 124.383 122.820 0.004 0.000 1.898 238 A HA -0.205 4.116 4.320 0.002 0.000 0.216 238 A C 2.007 179.730 177.584 0.232 0.000 1.181 238 A CA 1.155 53.199 52.037 0.011 0.000 0.620 238 A CB -0.226 18.621 19.000 -0.254 0.000 0.819 238 A HN 0.062 nan 8.150 nan 0.000 0.442 239 E N -0.170 120.174 120.200 0.240 0.000 2.023 239 E HA -0.172 4.179 4.350 0.002 0.000 0.196 239 E C 2.013 178.676 176.600 0.104 0.000 1.003 239 E CA 1.016 57.531 56.400 0.191 0.000 0.809 239 E CB -0.580 29.172 29.700 0.086 0.000 0.755 239 E HN 0.402 nan 8.360 nan 0.000 0.449 240 L N 0.951 122.218 121.223 0.072 0.000 2.042 240 L HA -0.147 4.195 4.340 0.002 0.000 0.210 240 L C 2.413 179.317 176.870 0.057 0.000 1.076 240 L CA 1.801 56.672 54.840 0.053 0.000 0.749 240 L CB -1.537 40.547 42.059 0.042 0.000 0.893 240 L HN 0.065 nan 8.230 nan 0.000 0.432 241 A N -0.629 122.231 122.820 0.066 0.000 1.978 241 A HA -0.121 4.200 4.320 0.002 0.000 0.220 241 A C 1.533 179.161 177.584 0.073 0.000 1.170 241 A CA 1.761 53.835 52.037 0.062 0.000 0.636 241 A CB -0.677 18.356 19.000 0.055 0.000 0.810 241 A HN 0.351 nan 8.150 nan 0.000 0.448 242 V N -2.707 117.266 119.914 0.098 0.000 2.843 242 V HA 0.320 4.441 4.120 0.002 0.000 0.366 242 V C 0.219 176.347 176.094 0.057 0.000 1.283 242 V CA -0.617 61.738 62.300 0.091 0.000 1.303 242 V CB -0.690 31.216 31.823 0.139 0.000 1.418 242 V HN 0.444 nan 8.190 nan 0.000 0.598 243 E N 1.325 121.551 120.200 0.044 0.000 4.428 243 E HA 0.238 4.590 4.350 0.002 0.000 0.575 243 E C -1.162 175.454 176.600 0.025 0.000 0.701 243 E CA -0.421 55.995 56.400 0.028 0.000 3.828 243 E CB -0.777 28.939 29.700 0.028 0.000 2.242 243 E HN 0.431 nan 8.360 nan 0.000 0.355 244 P HA -0.336 nan 4.420 nan 0.000 0.299 244 P C -0.853 176.458 177.300 0.018 0.000 1.966 244 P CA 2.494 65.604 63.100 0.016 0.000 1.763 244 P CB -0.406 31.302 31.700 0.013 0.000 0.244 245 K N -3.574 116.836 120.400 0.016 0.000 3.290 245 K HA 0.403 4.724 4.320 0.002 0.000 0.269 245 K C 0.333 176.942 176.600 0.014 0.000 1.170 245 K CA 1.935 58.233 56.287 0.018 0.000 0.808 245 K CB -2.481 nan 32.500 nan 0.000 1.304 245 K HN 2.217 nan 8.250 nan 0.000 0.481 246 T N -2.395 112.165 114.554 0.010 0.000 0.541 246 T HA 0.600 4.951 4.350 0.002 0.000 0.774 246 T C 1.022 175.727 174.700 0.008 0.000 0.992 246 T CA 2.077 64.182 62.100 0.008 0.000 4.077 246 T CB -2.213 nan 68.868 nan 0.000 2.303 246 T HN 2.770 nan 8.240 nan 0.000 0.398 247 E N -0.589 119.615 120.200 0.006 0.000 4.182 247 E HA -0.016 4.335 4.350 0.002 0.000 0.183 247 E C 2.706 179.309 176.600 0.004 0.000 1.205 247 E CA 2.872 59.275 56.400 0.005 0.000 2.410 247 E CB -2.587 nan 29.700 nan 0.000 1.780 247 E HN 2.946 nan 8.360 nan 0.000 0.434 248 T N -1.186 113.372 114.554 0.005 0.000 3.118 248 T HA 0.378 4.729 4.350 0.002 0.000 0.269 248 T C 1.617 176.318 174.700 0.002 0.000 1.166 248 T CA 2.906 65.008 62.100 0.004 0.000 1.073 248 T CB -0.976 nan 68.868 nan 0.000 0.884 248 T HN 2.187 nan 8.240 nan 0.000 0.550 249 Y N -0.934 119.366 120.300 0.001 0.000 2.696 249 Y HA 0.685 5.236 4.550 0.002 0.000 0.378 249 Y C 1.043 176.944 175.900 0.002 0.000 1.012 249 Y CA -0.387 57.712 58.100 -0.001 0.000 1.396 249 Y CB -0.546 nan 38.460 nan 0.000 1.415 249 Y HN 0.616 nan 8.280 nan 0.000 0.569 250 V N -2.201 117.715 119.914 0.003 0.000 3.487 250 V HA 0.249 4.371 4.120 0.002 0.000 0.263 250 V C 1.281 177.377 176.094 0.003 0.000 1.722 250 V CA 1.408 63.711 62.300 0.005 0.000 1.066 250 V CB -0.446 nan 31.823 nan 0.000 0.905 250 V HN 0.595 nan 8.190 nan 0.000 0.387 251 E N 0.915 121.116 120.200 0.001 0.000 2.130 251 E HA 0.247 4.598 4.350 0.002 0.000 0.196 251 E C 1.439 178.039 176.600 -0.001 0.000 0.998 251 E CA 2.359 58.758 56.400 -0.001 0.000 0.806 251 E CB -0.147 nan 29.700 nan 0.000 0.738 251 E HN 2.353 nan 8.360 nan 0.000 0.459 252 A N -1.881 120.940 122.820 0.001 0.000 3.292 252 A HA 0.598 4.920 4.320 0.002 0.000 0.231 252 A C 0.630 178.219 177.584 0.009 0.000 0.952 252 A CA 0.891 52.929 52.037 0.002 0.000 1.044 252 A CB -0.354 nan 19.000 nan 0.000 1.236 252 A HN 0.806 nan 8.150 nan 0.000 0.525 253 N N -1.677 117.031 118.700 0.014 0.000 2.008 253 N HA 0.461 5.202 4.740 0.002 0.000 0.228 253 N C 0.720 176.246 175.510 0.027 0.000 1.375 253 N CA 1.261 54.327 53.050 0.026 0.000 0.856 253 N CB 0.435 nan 38.487 nan 0.000 1.096 253 N HN 1.370 nan 8.380 nan 0.000 0.489 254 M N -1.097 118.514 119.600 0.018 0.000 2.309 254 M HA 0.640 5.122 4.480 0.002 0.000 0.438 254 M C 0.563 176.869 176.300 0.010 0.000 1.004 254 M CA 0.702 56.012 55.300 0.016 0.000 1.024 254 M CB 0.423 nan 32.600 nan 0.000 2.095 254 M HN 1.274 nan 8.290 nan 0.000 0.701 255 G N 0.260 109.064 108.800 0.008 0.000 2.107 255 G HA2 0.806 4.768 3.960 0.002 0.000 0.297 255 G HA3 0.806 4.768 3.960 0.002 0.000 0.297 255 G C -0.279 174.623 174.900 0.002 0.000 1.543 255 G CA 0.731 45.833 45.100 0.005 0.000 1.115 255 G HN 2.490 nan 8.290 nan 0.000 0.550 256 L N 0.115 121.339 121.223 0.001 0.000 8.099 256 L HA 0.592 4.933 4.340 0.002 0.000 0.054 256 L C 0.989 177.858 176.870 -0.001 0.000 1.360 256 L CA 1.267 56.107 54.840 -0.001 0.000 1.296 256 L CB -1.652 nan 42.059 nan 0.000 3.024 256 L HN 2.993 nan 8.230 nan 0.000 1.246 257 N N -2.915 115.784 118.700 -0.003 0.000 5.883 257 N HA 0.648 5.390 4.740 0.002 0.000 0.274 257 N C -0.516 174.991 175.510 -0.006 0.000 0.773 257 N CA 1.072 54.120 53.050 -0.004 0.000 0.954 257 N CB -2.134 nan 38.487 nan 0.000 1.761 257 N HN 2.963 nan 8.380 nan 0.000 0.834 258 P HA 0.898 nan 4.420 nan 0.000 0.267 258 P C 1.098 178.393 177.300 -0.008 0.000 1.201 258 P CA 2.468 65.563 63.100 -0.008 0.000 0.775 258 P CB -0.048 nan 31.700 nan 0.000 0.854 259 S N -0.938 114.758 115.700 -0.007 0.000 4.134 259 S HA 0.409 4.881 4.470 0.002 0.000 0.627 259 S C 1.504 176.100 174.600 -0.007 0.000 1.892 259 S CA 1.592 59.788 58.200 -0.006 0.000 4.160 259 S CB -1.671 nan 63.200 nan 0.000 0.210 259 S HN 2.415 nan 8.310 nan 0.000 0.516 260 S N -0.968 114.727 115.700 -0.008 0.000 3.798 260 S HA 0.591 5.063 4.470 0.002 0.000 0.162 260 S C 0.115 174.709 174.600 -0.010 0.000 1.220 260 S CA 1.228 59.422 58.200 -0.009 0.000 0.859 260 S CB -2.275 nan 63.200 nan 0.000 0.817 260 S HN 2.499 nan 8.310 nan 0.000 0.809 261 P HA 0.746 nan 4.420 nan 0.000 0.271 261 P C -0.087 177.201 177.300 -0.020 0.000 1.216 261 P CA 0.824 63.914 63.100 -0.017 0.000 0.771 261 P CB 0.074 nan 31.700 nan 0.000 0.864 262 N N 0.338 119.027 118.700 -0.018 0.000 3.194 262 N HA 0.546 5.287 4.740 0.002 0.000 0.271 262 N C -0.145 175.350 175.510 -0.026 0.000 1.308 262 N CA 0.621 53.659 53.050 -0.020 0.000 1.042 262 N CB 0.018 nan 38.487 nan 0.000 1.310 262 N HN 1.101 nan 8.380 nan 0.000 0.502 263 D N 0.430 120.806 120.400 -0.040 0.000 2.115 263 D HA 0.383 5.024 4.640 0.002 0.000 0.161 263 D C -2.556 173.695 176.300 -0.082 0.000 1.181 263 D CA -0.299 53.668 54.000 -0.055 0.000 0.868 263 D CB 0.425 nan 40.800 nan 0.000 2.440 263 D HN 0.128 nan 8.370 nan 0.000 0.502 264 P HA -0.151 nan 4.420 nan 0.000 0.217 264 P C 1.867 179.084 177.300 -0.138 0.000 1.148 264 P CA 1.053 64.085 63.100 -0.114 0.000 0.834 264 P CB 0.412 32.027 31.700 -0.142 0.000 0.783 265 V N -1.146 118.660 119.914 -0.180 0.000 2.626 265 V HA -0.202 3.920 4.120 0.002 0.000 0.252 265 V C 2.232 178.192 176.094 -0.223 0.000 1.067 265 V CA 2.306 64.442 62.300 -0.274 0.000 1.081 265 V CB -1.581 29.937 31.823 -0.508 0.000 0.686 265 V HN 0.217 nan 8.190 nan 0.000 0.468 266 T N 0.584 115.044 114.554 -0.157 0.000 2.770 266 T HA -0.118 4.233 4.350 0.002 0.000 0.263 266 T C 1.746 176.396 174.700 -0.082 0.000 1.039 266 T CA 1.751 63.788 62.100 -0.105 0.000 1.142 266 T CB -0.359 68.468 68.868 -0.069 0.000 0.868 266 T HN 0.533 nan 8.240 nan 0.000 0.435 267 N N 1.119 119.772 118.700 -0.080 0.000 2.223 267 N HA 0.036 4.777 4.740 0.002 0.000 0.185 267 N C 1.659 177.122 175.510 -0.080 0.000 1.016 267 N CA 0.808 53.818 53.050 -0.066 0.000 0.863 267 N CB -0.328 38.122 38.487 -0.062 0.000 0.983 267 N HN 0.368 nan 8.380 nan 0.000 0.429 268 I N -0.364 120.143 120.570 -0.105 0.000 2.333 268 I HA -0.213 3.958 4.170 0.002 0.000 0.246 268 I C 1.650 177.712 176.117 -0.091 0.000 1.106 268 I CA 0.617 61.842 61.300 -0.126 0.000 1.411 268 I CB -0.126 37.785 38.000 -0.149 0.000 1.082 268 I HN 0.220 nan 8.210 nan 0.000 0.420 269 C N 0.411 119.660 119.300 -0.084 0.000 2.422 269 C HA -0.143 4.318 4.460 0.002 0.000 0.279 269 C C 2.806 177.777 174.990 -0.032 0.000 1.305 269 C CA 0.809 59.796 59.018 -0.052 0.000 1.757 269 C CB -1.046 26.657 27.740 -0.062 0.000 1.962 269 C HN 0.515 nan 8.230 nan 0.000 0.499 270 Q N 0.658 120.439 119.800 -0.031 0.000 2.046 270 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 270 Q C 2.596 178.598 176.000 0.004 0.000 0.975 270 Q CA 1.690 57.489 55.803 -0.006 0.000 0.836 270 Q CB -0.377 28.354 28.738 -0.011 0.000 0.896 270 Q HN 0.719 nan 8.270 nan 0.000 0.428 271 A N 1.489 124.299 122.820 -0.017 0.000 1.883 271 A HA -0.198 4.123 4.320 0.002 0.000 0.217 271 A C 2.358 179.948 177.584 0.010 0.000 1.186 271 A CA 1.846 53.877 52.037 -0.009 0.000 0.624 271 A CB -0.983 17.990 19.000 -0.046 0.000 0.822 271 A HN 0.410 nan 8.150 nan 0.000 0.444 272 A N -0.049 122.771 122.820 -0.000 0.000 1.865 272 A HA -0.270 4.051 4.320 0.002 0.000 0.217 272 A C 1.845 179.403 177.584 -0.044 0.000 1.191 272 A CA 2.398 54.446 52.037 0.019 0.000 0.623 272 A CB -0.971 18.065 19.000 0.060 0.000 0.826 272 A HN 0.609 nan 8.150 nan 0.000 0.444 273 D N -0.710 119.663 120.400 -0.045 0.000 2.133 273 D HA -0.228 4.414 4.640 0.002 0.000 0.195 273 D C 1.987 178.370 176.300 0.138 0.000 0.997 273 D CA 1.901 55.875 54.000 -0.042 0.000 0.840 273 D CB -0.113 40.714 40.800 0.046 0.000 0.947 273 D HN 0.542 nan 8.370 nan 0.000 0.452 274 K N -0.449 120.063 120.400 0.186 0.000 2.026 274 K HA -0.180 4.141 4.320 0.002 0.000 0.208 274 K C 2.020 178.792 176.600 0.287 0.000 1.048 274 K CA 1.077 57.536 56.287 0.287 0.000 0.929 274 K CB 0.023 32.597 32.500 0.123 0.000 0.713 274 K HN 0.103 nan 8.250 nan 0.000 0.439 275 Q N 0.539 120.412 119.800 0.122 0.000 2.364 275 Q HA -0.094 4.248 4.340 0.002 0.000 0.207 275 Q C 1.998 178.011 176.000 0.023 0.000 0.970 275 Q CA 0.549 56.399 55.803 0.077 0.000 0.888 275 Q CB -0.107 28.655 28.738 0.039 0.000 0.951 275 Q HN 0.258 nan 8.270 nan 0.000 0.469 276 L N -0.410 120.741 121.223 -0.121 0.000 2.042 276 L HA -0.138 4.203 4.340 0.002 0.000 0.210 276 L C 1.922 178.694 176.870 -0.164 0.000 1.076 276 L CA 1.602 56.177 54.840 -0.441 0.000 0.749 276 L CB -1.037 40.274 42.059 -1.248 0.000 0.893 276 L HN 0.133 nan 8.230 nan 0.000 0.432 277 F N -0.444 119.614 119.950 0.180 0.000 2.134 277 F HA -0.232 4.296 4.527 0.003 0.000 0.299 277 F C 2.654 178.549 175.800 0.159 0.000 1.097 277 F CA 1.711 59.879 58.000 0.279 0.000 1.264 277 F CB -1.409 37.710 39.000 0.198 0.000 1.001 277 F HN 0.233 nan 8.300 nan 0.000 0.479 278 T N -1.430 113.294 114.554 0.283 0.000 2.951 278 T HA -0.154 4.197 4.350 0.002 0.000 0.268 278 T C 1.925 176.727 174.700 0.171 0.000 1.073 278 T CA 0.965 63.179 62.100 0.190 0.000 1.134 278 T CB -0.702 68.246 68.868 0.133 0.000 0.884 278 T HN 0.188 nan 8.240 nan 0.000 0.479 279 L N 1.422 122.720 121.223 0.124 0.000 2.083 279 L HA 0.066 4.407 4.340 0.002 0.000 0.209 279 L C 2.589 179.575 176.870 0.193 0.000 1.083 279 L CA 1.287 56.203 54.840 0.126 0.000 0.752 279 L CB -0.748 41.325 42.059 0.023 0.000 0.899 279 L HN 0.175 nan 8.230 nan 0.000 0.433 280 V N -0.073 119.939 119.914 0.163 0.000 2.287 280 V HA -0.333 3.788 4.120 0.002 0.000 0.248 280 V C 2.585 178.756 176.094 0.128 0.000 1.053 280 V CA 2.123 64.516 62.300 0.156 0.000 1.027 280 V CB -0.722 31.216 31.823 0.192 0.000 0.646 280 V HN 0.649 nan 8.190 nan 0.000 0.447 281 E N -0.996 119.294 120.200 0.150 0.000 2.072 281 E HA -0.294 4.057 4.350 0.002 0.000 0.191 281 E C 2.057 178.710 176.600 0.088 0.000 0.985 281 E CA 1.693 58.162 56.400 0.115 0.000 0.801 281 E CB -0.301 29.474 29.700 0.125 0.000 0.750 281 E HN 0.686 nan 8.360 nan 0.000 0.452 282 W N 1.426 122.698 121.300 -0.046 0.000 2.333 282 W HA -0.230 4.431 4.660 0.001 0.000 0.316 282 W C 2.240 178.663 176.519 -0.161 0.000 1.215 282 W CA 2.694 59.985 57.345 -0.090 0.000 1.278 282 W CB -0.691 28.706 29.460 -0.104 0.000 1.154 282 W HN 0.176 nan 8.180 nan 0.000 0.486 283 A N 0.726 123.368 122.820 -0.296 0.000 1.908 283 A HA -0.267 4.054 4.320 0.002 0.000 0.218 283 A C 1.955 179.175 177.584 -0.606 0.000 1.181 283 A CA 2.258 53.775 52.037 -0.867 0.000 0.627 283 A CB -0.896 17.528 19.000 -0.960 0.000 0.818 283 A HN 0.433 nan 8.150 nan 0.000 0.445 284 K N -0.763 119.524 120.400 -0.188 0.000 2.281 284 K HA -0.109 4.212 4.320 0.002 0.000 0.203 284 K C 1.891 178.447 176.600 -0.073 0.000 1.046 284 K CA 1.303 57.610 56.287 0.033 0.000 0.938 284 K CB -0.133 32.408 32.500 0.068 0.000 0.737 284 K HN 0.420 nan 8.250 nan 0.000 0.458 285 R N 0.238 120.603 120.500 -0.225 0.000 2.297 285 R HA 0.114 4.455 4.340 0.002 0.000 0.197 285 R C 0.122 176.240 176.300 -0.303 0.000 0.943 285 R CA 0.045 56.010 56.100 -0.225 0.000 1.038 285 R CB 0.308 30.483 30.300 -0.208 0.000 0.957 285 R HN 0.019 nan 8.270 nan 0.000 0.484 286 I N 4.019 124.329 120.570 -0.434 0.000 2.396 286 I HA 0.128 4.300 4.170 0.002 0.000 0.289 286 I C -2.033 174.021 176.117 -0.105 0.000 1.056 286 I CA -3.368 57.706 61.300 -0.376 0.000 1.365 286 I CB 0.612 38.222 38.000 -0.651 0.000 1.407 286 I HN -0.211 nan 8.210 nan 0.000 0.509 287 P HA -0.070 nan 4.420 nan 0.000 0.261 287 P C 0.124 177.343 177.300 -0.135 0.000 1.173 287 P CA 0.741 63.695 63.100 -0.243 0.000 0.760 287 P CB 0.144 31.656 31.700 -0.315 0.000 0.783 288 H N -0.122 119.006 119.070 0.097 0.000 3.882 288 H HA -0.216 4.342 4.556 0.002 0.000 0.165 288 H C 0.981 176.400 175.328 0.153 0.000 0.896 288 H CA 1.249 57.338 56.048 0.069 0.000 1.243 288 H CB -2.264 27.478 29.762 -0.034 0.000 0.958 288 H HN 0.450 nan 8.280 nan 0.000 0.400 289 F N 2.025 122.110 119.950 0.225 0.000 2.075 289 F HA -0.110 4.418 4.527 0.002 0.000 0.297 289 F C 2.345 178.214 175.800 0.115 0.000 1.113 289 F CA 2.103 60.247 58.000 0.240 0.000 1.218 289 F CB -0.197 38.845 39.000 0.069 0.000 0.984 289 F HN 0.050 nan 8.300 nan 0.000 0.472 290 S N -0.183 115.580 115.700 0.105 0.000 2.474 290 S HA -0.141 4.330 4.470 0.002 0.000 0.235 290 S C 1.546 176.113 174.600 -0.055 0.000 0.997 290 S CA 1.078 59.272 58.200 -0.011 0.000 0.949 290 S CB -0.466 62.779 63.200 0.076 0.000 0.766 290 S HN 0.522 nan 8.310 nan 0.000 0.517 291 E N 0.326 120.516 120.200 -0.017 0.000 2.478 291 E HA 0.140 4.491 4.350 0.002 0.000 0.194 291 E C -0.008 176.559 176.600 -0.054 0.000 1.045 291 E CA -0.039 56.356 56.400 -0.009 0.000 0.868 291 E CB 0.114 29.849 29.700 0.058 0.000 0.885 291 E HN 0.429 nan 8.360 nan 0.000 0.505 292 L N 1.745 122.896 121.223 -0.120 0.000 2.453 292 L HA 0.203 4.544 4.340 0.002 0.000 0.261 292 L C -2.123 174.663 176.870 -0.139 0.000 1.179 292 L CA -2.136 52.620 54.840 -0.140 0.000 0.813 292 L CB 0.111 42.045 42.059 -0.209 0.000 1.110 292 L HN -0.243 nan 8.230 nan 0.000 0.466 293 P HA -0.029 nan 4.420 nan 0.000 0.268 293 P C 0.650 177.896 177.300 -0.090 0.000 1.204 293 P CA 0.019 63.076 63.100 -0.072 0.000 0.768 293 P CB 0.618 32.291 31.700 -0.046 0.000 0.842 294 L N 2.800 123.983 121.223 -0.067 0.000 2.051 294 L HA -0.274 4.067 4.340 0.002 0.000 0.214 294 L C 1.419 178.270 176.870 -0.031 0.000 1.076 294 L CA 1.957 56.764 54.840 -0.054 0.000 0.758 294 L CB -0.316 41.730 42.059 -0.023 0.000 0.890 294 L HN 0.356 nan 8.230 nan 0.000 0.433 295 D N -0.308 120.082 120.400 -0.016 0.000 2.219 295 D HA -0.165 4.476 4.640 0.002 0.000 0.205 295 D C 1.678 177.986 176.300 0.013 0.000 0.970 295 D CA 1.168 55.172 54.000 0.007 0.000 0.851 295 D CB -0.103 40.703 40.800 0.009 0.000 0.943 295 D HN 0.488 nan 8.370 nan 0.000 0.488 296 D N 0.691 121.082 120.400 -0.015 0.000 2.123 296 D HA -0.085 4.556 4.640 0.002 0.000 0.200 296 D C 2.138 178.438 176.300 0.001 0.000 0.976 296 D CA 0.590 54.588 54.000 -0.004 0.000 0.831 296 D CB -0.149 40.632 40.800 -0.030 0.000 0.974 296 D HN 0.311 nan 8.370 nan 0.000 0.469 297 Q N 0.331 120.070 119.800 -0.102 0.000 2.061 297 Q HA -0.116 4.225 4.340 0.002 0.000 0.204 297 Q C 2.386 178.503 176.000 0.196 0.000 0.984 297 Q CA 0.999 56.730 55.803 -0.121 0.000 0.846 297 Q CB -0.085 28.473 28.738 -0.301 0.000 0.902 297 Q HN 0.144 nan 8.270 nan 0.000 0.421 298 V N 1.188 121.177 119.914 0.125 0.000 2.255 298 V HA -0.293 3.829 4.120 0.002 0.000 0.247 298 V C 2.190 178.380 176.094 0.160 0.000 1.051 298 V CA 1.781 64.169 62.300 0.146 0.000 1.018 298 V CB -0.525 31.355 31.823 0.094 0.000 0.641 298 V HN 0.351 nan 8.190 nan 0.000 0.445 299 I N -0.546 120.102 120.570 0.130 0.000 2.163 299 I HA -0.289 3.882 4.170 0.002 0.000 0.243 299 I C 2.370 178.589 176.117 0.169 0.000 1.085 299 I CA 1.681 63.060 61.300 0.132 0.000 1.347 299 I CB -0.368 37.693 38.000 0.100 0.000 1.044 299 I HN 0.262 nan 8.210 nan 0.000 0.408 300 L N 0.056 121.403 121.223 0.206 0.000 2.012 300 L HA -0.246 4.095 4.340 0.002 0.000 0.210 300 L C 2.544 179.553 176.870 0.231 0.000 1.073 300 L CA 1.482 56.468 54.840 0.243 0.000 0.748 300 L CB -0.569 41.713 42.059 0.371 0.000 0.891 300 L HN 0.302 nan 8.230 nan 0.000 0.431 301 L N -0.813 120.572 121.223 0.270 0.000 2.141 301 L HA -0.147 4.194 4.340 0.002 0.000 0.209 301 L C 2.819 179.853 176.870 0.274 0.000 1.094 301 L CA 0.966 55.947 54.840 0.235 0.000 0.763 301 L CB -0.364 41.837 42.059 0.236 0.000 0.908 301 L HN 0.208 nan 8.230 nan 0.000 0.437 302 R N -0.347 120.309 120.500 0.260 0.000 2.115 302 R HA -0.053 4.288 4.340 0.002 0.000 0.226 302 R C 2.313 178.820 176.300 0.344 0.000 1.100 302 R CA 1.161 57.454 56.100 0.322 0.000 0.980 302 R CB -0.259 30.175 30.300 0.223 0.000 0.875 302 R HN 0.311 nan 8.270 nan 0.000 0.445 303 A N 0.155 123.100 122.820 0.208 0.000 1.970 303 A HA 0.032 4.353 4.320 0.002 0.000 0.216 303 A C 1.975 179.575 177.584 0.027 0.000 1.170 303 A CA 1.419 53.526 52.037 0.118 0.000 0.645 303 A CB -0.138 18.924 19.000 0.103 0.000 0.816 303 A HN 0.415 nan 8.150 nan 0.000 0.447 304 G N -1.384 107.444 108.800 0.047 0.000 3.192 304 G HA2 0.100 4.061 3.960 0.002 0.000 0.239 304 G HA3 0.100 4.061 3.960 0.002 0.000 0.239 304 G C 1.201 176.031 174.900 -0.116 0.000 1.084 304 G CA 0.446 45.512 45.100 -0.056 0.000 0.784 304 G HN 0.722 nan 8.290 nan 0.000 0.540 305 W N 2.896 124.159 121.300 -0.061 0.000 2.321 305 W HA -0.251 4.410 4.660 0.002 0.000 0.306 305 W C 1.463 177.908 176.519 -0.124 0.000 1.217 305 W CA 1.189 58.466 57.345 -0.113 0.000 1.257 305 W CB -0.903 28.474 29.460 -0.139 0.000 1.145 305 W HN 0.427 nan 8.180 nan 0.000 0.509 306 N N 0.864 118.751 118.700 -1.354 0.000 2.106 306 N HA -0.222 4.519 4.740 0.002 0.000 0.188 306 N C 1.651 176.859 175.510 -0.504 0.000 1.029 306 N CA 1.769 54.120 53.050 -1.165 0.000 0.848 306 N CB -0.975 36.686 38.487 -1.377 0.000 1.007 306 N HN 0.266 nan 8.380 nan 0.000 0.423 307 E N 0.559 120.504 120.200 -0.425 0.000 2.106 307 E HA -0.078 4.273 4.350 0.002 0.000 0.192 307 E C 2.051 178.483 176.600 -0.281 0.000 0.984 307 E CA 0.784 57.006 56.400 -0.298 0.000 0.806 307 E CB -0.109 29.453 29.700 -0.231 0.000 0.750 307 E HN 0.393 nan 8.360 nan 0.000 0.458 308 L N 0.287 121.353 121.223 -0.262 0.000 2.046 308 L HA -0.219 4.122 4.340 0.002 0.000 0.208 308 L C 2.312 178.995 176.870 -0.312 0.000 1.077 308 L CA 0.643 55.298 54.840 -0.308 0.000 0.747 308 L CB -0.259 41.626 42.059 -0.291 0.000 0.896 308 L HN 0.164 nan 8.230 nan 0.000 0.432 309 L N -0.585 120.523 121.223 -0.191 0.000 2.109 309 L HA -0.129 4.212 4.340 0.002 0.000 0.207 309 L C 2.275 179.046 176.870 -0.166 0.000 1.086 309 L CA 1.605 56.387 54.840 -0.096 0.000 0.760 309 L CB -0.422 41.691 42.059 0.090 0.000 0.910 309 L HN 0.106 nan 8.230 nan 0.000 0.437 310 I N -0.921 119.465 120.570 -0.308 0.000 2.226 310 I HA -0.304 3.867 4.170 0.002 0.000 0.245 310 I C 2.532 178.101 176.117 -0.913 0.000 1.100 310 I CA 1.182 62.017 61.300 -0.776 0.000 1.374 310 I CB -0.458 37.256 38.000 -0.476 0.000 1.057 310 I HN 0.218 nan 8.210 nan 0.000 0.413 311 A N -0.137 122.374 122.820 -0.516 0.000 1.933 311 A HA -0.192 4.129 4.320 0.002 0.000 0.218 311 A C 2.473 179.846 177.584 -0.351 0.000 1.175 311 A CA 2.183 53.981 52.037 -0.399 0.000 0.628 311 A CB -0.647 18.168 19.000 -0.309 0.000 0.814 311 A HN 0.384 nan 8.150 nan 0.000 0.444 312 S N -0.268 115.230 115.700 -0.335 0.000 2.338 312 S HA -0.105 4.366 4.470 0.002 0.000 0.218 312 S C 1.690 176.237 174.600 -0.089 0.000 1.032 312 S CA 1.597 59.671 58.200 -0.210 0.000 0.999 312 S CB -0.641 62.442 63.200 -0.196 0.000 0.905 312 S HN 0.871 nan 8.310 nan 0.000 0.439 313 F N 2.298 122.188 119.950 -0.101 0.000 2.269 313 F HA 0.066 4.595 4.527 0.002 0.000 0.301 313 F C 2.050 177.791 175.800 -0.097 0.000 1.082 313 F CA 0.822 58.768 58.000 -0.090 0.000 1.360 313 F CB -1.180 37.765 39.000 -0.092 0.000 1.041 313 F HN 0.021 nan 8.300 nan 0.000 0.512 314 S N -0.138 115.333 115.700 -0.381 0.000 2.355 314 S HA -0.210 4.261 4.470 0.002 0.000 0.222 314 S C 2.041 176.581 174.600 -0.100 0.000 1.031 314 S CA 1.205 59.256 58.200 -0.248 0.000 0.993 314 S CB -0.846 62.092 63.200 -0.437 0.000 0.859 314 S HN 0.650 nan 8.310 nan 0.000 0.453 315 H N 1.629 120.599 119.070 -0.167 0.000 2.357 315 H HA 0.066 4.623 4.556 0.002 0.000 0.301 315 H C 2.433 177.720 175.328 -0.069 0.000 1.082 315 H CA 1.424 57.405 56.048 -0.111 0.000 1.342 315 H CB -0.132 29.561 29.762 -0.115 0.000 1.389 315 H HN 0.238 nan 8.280 nan 0.000 0.511 316 R N 0.273 120.807 120.500 0.057 0.000 2.127 316 R HA -0.076 4.265 4.340 0.002 0.000 0.238 316 R C 2.033 178.301 176.300 -0.054 0.000 1.134 316 R CA 1.362 57.475 56.100 0.023 0.000 0.975 316 R CB 0.012 30.342 30.300 0.049 0.000 0.865 316 R HN 0.162 nan 8.270 nan 0.000 0.447 317 S N 0.603 116.276 115.700 -0.045 0.000 2.603 317 S HA 0.013 4.484 4.470 0.002 0.000 0.229 317 S C 1.597 176.129 174.600 -0.114 0.000 0.972 317 S CA 0.317 58.472 58.200 -0.074 0.000 0.935 317 S CB -0.075 63.113 63.200 -0.020 0.000 0.769 317 S HN 0.320 nan 8.310 nan 0.000 0.536 318 I N 1.606 122.078 120.570 -0.162 0.000 2.423 318 I HA -0.256 3.915 4.170 0.002 0.000 0.254 318 I C 2.525 178.568 176.117 -0.124 0.000 1.151 318 I CA 1.016 62.212 61.300 -0.174 0.000 1.421 318 I CB -0.325 37.502 38.000 -0.288 0.000 1.079 318 I HN 0.313 nan 8.210 nan 0.000 0.431 319 A N -0.154 122.595 122.820 -0.119 0.000 2.067 319 A HA -0.017 4.304 4.320 0.002 0.000 0.219 319 A C 1.220 178.752 177.584 -0.088 0.000 1.158 319 A CA 0.828 52.810 52.037 -0.092 0.000 0.661 319 A CB -0.265 18.683 19.000 -0.086 0.000 0.801 319 A HN 0.226 nan 8.150 nan 0.000 0.452 320 V N 0.271 120.119 119.914 -0.109 0.000 2.881 320 V HA 0.500 4.621 4.120 0.002 0.000 0.316 320 V C -0.520 175.558 176.094 -0.027 0.000 1.070 320 V CA -1.049 61.193 62.300 -0.096 0.000 0.976 320 V CB 1.902 33.573 31.823 -0.253 0.000 1.038 320 V HN 0.567 nan 8.190 nan 0.000 0.446 321 K N 2.166 122.588 120.400 0.036 0.000 2.123 321 K HA 0.444 4.765 4.320 0.002 0.000 0.259 321 K C -0.403 176.266 176.600 0.115 0.000 0.960 321 K CA -0.557 55.765 56.287 0.058 0.000 0.872 321 K CB 1.061 33.598 32.500 0.062 0.000 1.079 321 K HN 0.597 nan 8.250 nan 0.000 0.440 322 D N 0.988 121.447 120.400 0.098 0.000 2.781 322 D HA -0.187 4.454 4.640 0.002 0.000 0.221 322 D C 0.034 176.466 176.300 0.219 0.000 1.224 322 D CA 1.873 55.955 54.000 0.136 0.000 0.625 322 D CB -0.881 39.993 40.800 0.124 0.000 0.987 322 D HN 0.903 nan 8.370 nan 0.000 0.402 323 G N -1.199 107.731 108.800 0.216 0.000 2.495 323 G HA2 0.581 4.542 3.960 0.002 0.000 0.294 323 G HA3 0.581 4.542 3.960 0.002 0.000 0.294 323 G C -1.297 173.689 174.900 0.143 0.000 1.397 323 G CA -0.876 44.409 45.100 0.308 0.000 0.790 323 G HN 0.149 nan 8.290 nan 0.000 0.486 324 I N 0.145 120.814 120.570 0.164 0.000 2.582 324 I HA 0.418 4.589 4.170 0.002 0.000 0.292 324 I C -0.639 175.446 176.117 -0.052 0.000 1.066 324 I CA -0.770 60.522 61.300 -0.014 0.000 1.053 324 I CB 2.370 40.278 38.000 -0.153 0.000 1.241 324 I HN 0.206 nan 8.210 nan 0.000 0.421 325 L N 6.819 127.973 121.223 -0.115 0.000 2.255 325 L HA 0.463 4.804 4.340 0.002 0.000 0.289 325 L C -0.302 176.519 176.870 -0.082 0.000 1.046 325 L CA -0.509 54.254 54.840 -0.130 0.000 0.816 325 L CB 0.731 42.697 42.059 -0.156 0.000 1.197 325 L HN 0.365 nan 8.230 nan 0.000 0.427 326 L N 2.249 123.420 121.223 -0.087 0.000 2.453 326 L HA 0.305 4.646 4.340 0.002 0.000 0.261 326 L C 1.544 178.392 176.870 -0.036 0.000 1.179 326 L CA -0.263 54.525 54.840 -0.086 0.000 0.813 326 L CB 0.870 42.872 42.059 -0.095 0.000 1.110 326 L HN 0.707 nan 8.230 nan 0.000 0.466 327 A N 0.491 123.302 122.820 -0.016 0.000 2.070 327 A HA -0.126 4.195 4.320 0.002 0.000 0.220 327 A C 1.914 179.497 177.584 -0.002 0.000 1.159 327 A CA 1.721 53.759 52.037 0.002 0.000 0.656 327 A CB -0.885 18.126 19.000 0.018 0.000 0.800 327 A HN 0.904 nan 8.150 nan 0.000 0.453 328 T N -3.803 110.745 114.554 -0.010 0.000 3.160 328 T HA 0.353 4.705 4.350 0.002 0.000 0.257 328 T C 1.397 176.092 174.700 -0.009 0.000 1.147 328 T CA 1.015 63.110 62.100 -0.008 0.000 1.064 328 T CB -0.315 68.546 68.868 -0.013 0.000 0.949 328 T HN 1.624 nan 8.240 nan 0.000 0.526 329 G N 0.781 109.574 108.800 -0.012 0.000 2.159 329 G HA2 -0.234 3.727 3.960 0.002 0.000 0.256 329 G HA3 -0.234 3.727 3.960 0.002 0.000 0.256 329 G C -0.104 174.794 174.900 -0.003 0.000 0.977 329 G CA 0.135 45.229 45.100 -0.009 0.000 0.652 329 G HN 0.673 nan 8.290 nan 0.000 0.531 330 L N 0.922 122.140 121.223 -0.008 0.000 2.305 330 L HA 0.552 4.893 4.340 0.002 0.000 0.281 330 L C 0.560 177.444 176.870 0.022 0.000 1.085 330 L CA -0.914 53.928 54.840 0.003 0.000 0.813 330 L CB 0.880 42.929 42.059 -0.015 0.000 1.157 330 L HN 0.349 nan 8.230 nan 0.000 0.436 331 H N 4.413 123.417 119.070 -0.111 0.000 2.641 331 H HA 0.371 4.928 4.556 0.002 0.000 0.295 331 H C -1.198 173.951 175.328 -0.299 0.000 1.070 331 H CA -0.973 54.956 56.048 -0.199 0.000 1.257 331 H CB 1.155 30.783 29.762 -0.223 0.000 1.393 331 H HN 0.350 nan 8.280 nan 0.000 0.464 332 V N 7.014 126.936 119.914 0.014 0.000 2.348 332 V HA 0.080 4.201 4.120 0.002 0.000 0.270 332 V C 0.438 176.480 176.094 -0.087 0.000 1.037 332 V CA -0.637 61.617 62.300 -0.077 0.000 0.872 332 V CB 0.511 32.345 31.823 0.019 0.000 1.002 332 V HN 0.827 nan 8.190 nan 0.000 0.464 333 H N 3.590 122.585 119.070 -0.124 0.000 2.607 333 H HA 0.224 4.781 4.556 0.002 0.000 0.367 333 H C 1.141 176.345 175.328 -0.207 0.000 1.181 333 H CA -0.384 55.590 56.048 -0.124 0.000 1.402 333 H CB 1.427 31.067 29.762 -0.204 0.000 1.474 333 H HN 0.507 nan 8.280 nan 0.000 0.596 334 R N 1.438 121.954 120.500 0.027 0.000 2.097 334 R HA -0.184 4.157 4.340 0.002 0.000 0.236 334 R C 1.383 177.458 176.300 -0.374 0.000 1.135 334 R CA 1.967 57.955 56.100 -0.186 0.000 0.934 334 R CB -0.242 30.058 30.300 0.000 0.000 0.846 334 R HN 0.585 nan 8.270 nan 0.000 0.431 335 N N 0.008 118.630 118.700 -0.130 0.000 2.272 335 N HA -0.114 4.627 4.740 0.002 0.000 0.185 335 N C 1.699 177.149 175.510 -0.101 0.000 1.014 335 N CA 1.600 54.621 53.050 -0.048 0.000 0.870 335 N CB -0.279 38.206 38.487 -0.004 0.000 0.975 335 N HN 0.234 nan 8.380 nan 0.000 0.433 336 S N 0.873 116.474 115.700 -0.165 0.000 2.368 336 S HA -0.006 4.465 4.470 0.002 0.000 0.224 336 S C 2.146 176.600 174.600 -0.243 0.000 1.029 336 S CA 0.975 59.079 58.200 -0.161 0.000 0.988 336 S CB -0.241 62.877 63.200 -0.137 0.000 0.838 336 S HN 0.511 nan 8.310 nan 0.000 0.462 337 A N 1.165 123.689 122.820 -0.494 0.000 1.902 337 A HA -0.159 4.162 4.320 0.002 0.000 0.217 337 A C 1.750 179.170 177.584 -0.274 0.000 1.181 337 A CA 1.576 53.250 52.037 -0.606 0.000 0.623 337 A CB -0.935 17.148 19.000 -1.529 0.000 0.818 337 A HN 0.645 nan 8.150 nan 0.000 0.443 338 H N -0.876 118.058 119.070 -0.227 0.000 2.387 338 H HA -0.065 4.492 4.556 0.002 0.000 0.299 338 H C 2.538 177.826 175.328 -0.067 0.000 1.090 338 H CA 1.127 57.114 56.048 -0.101 0.000 1.332 338 H CB 0.194 29.914 29.762 -0.070 0.000 1.386 338 H HN 0.512 nan 8.280 nan 0.000 0.516 339 S N 0.283 116.010 115.700 0.045 0.000 2.368 339 S HA -0.113 4.358 4.470 0.002 0.000 0.224 339 S C 2.322 176.929 174.600 0.011 0.000 1.029 339 S CA 0.727 58.936 58.200 0.015 0.000 0.988 339 S CB -0.172 63.020 63.200 -0.013 0.000 0.838 339 S HN 0.520 nan 8.310 nan 0.000 0.462 340 A N 0.475 123.285 122.820 -0.017 0.000 2.225 340 A HA 0.338 4.659 4.320 0.002 0.000 0.215 340 A C 1.759 179.381 177.584 0.063 0.000 1.164 340 A CA 1.202 53.239 52.037 0.000 0.000 0.710 340 A CB -1.007 17.960 19.000 -0.054 0.000 0.780 340 A HN 1.008 nan 8.150 nan 0.000 0.473 341 G N -2.071 106.773 108.800 0.073 0.000 2.141 341 G HA2 -0.201 3.760 3.960 0.002 0.000 0.242 341 G HA3 -0.201 3.760 3.960 0.002 0.000 0.242 341 G C 0.673 175.675 174.900 0.170 0.000 0.982 341 G CA 0.747 45.919 45.100 0.120 0.000 0.662 341 G HN 1.695 nan 8.290 nan 0.000 0.527 342 V N -1.629 118.360 119.914 0.125 0.000 3.121 342 V HA 0.728 4.849 4.120 0.002 0.000 0.344 342 V C 1.306 177.462 176.094 0.103 0.000 1.390 342 V CA 0.451 62.824 62.300 0.121 0.000 1.177 342 V CB -0.075 31.787 31.823 0.065 0.000 1.163 342 V HN 0.992 nan 8.190 nan 0.000 0.484 343 G N -0.602 108.300 108.800 0.169 0.000 2.583 343 G HA2 0.485 4.446 3.960 0.002 0.000 0.275 343 G HA3 0.485 4.446 3.960 0.002 0.000 0.275 343 G C 1.019 176.070 174.900 0.253 0.000 1.342 343 G CA 0.549 45.824 45.100 0.292 0.000 1.030 343 G HN 1.570 nan 8.290 nan 0.000 0.520 344 A N -1.083 121.907 122.820 0.283 0.000 1.282 344 A HA -0.254 4.067 4.320 0.002 0.000 0.224 344 A C 2.115 179.776 177.584 0.129 0.000 0.457 344 A CA 1.857 54.000 52.037 0.177 0.000 1.095 344 A CB -1.676 17.404 19.000 0.133 0.000 1.470 344 A HN 1.167 nan 8.150 nan 0.000 0.723 345 I N -0.958 119.675 120.570 0.105 0.000 2.252 345 I HA -0.084 4.087 4.170 0.002 0.000 0.245 345 I C 2.144 178.305 176.117 0.074 0.000 1.102 345 I CA 2.408 63.734 61.300 0.043 0.000 1.385 345 I CB -0.917 37.035 38.000 -0.081 0.000 1.064 345 I HN 0.596 nan 8.210 nan 0.000 0.414 346 F N 1.675 121.600 119.950 -0.042 0.000 2.186 346 F HA -0.241 4.287 4.527 0.002 0.000 0.299 346 F C 2.213 177.993 175.800 -0.034 0.000 1.090 346 F CA 1.681 59.650 58.000 -0.053 0.000 1.307 346 F CB -0.129 38.802 39.000 -0.114 0.000 1.019 346 F HN 0.125 nan 8.300 nan 0.000 0.489 347 D N -0.187 120.322 120.400 0.182 0.000 2.178 347 D HA -0.109 4.532 4.640 0.002 0.000 0.202 347 D C 2.358 178.675 176.300 0.029 0.000 0.974 347 D CA 0.931 54.999 54.000 0.114 0.000 0.841 347 D CB -0.232 40.671 40.800 0.172 0.000 0.953 347 D HN 0.314 nan 8.370 nan 0.000 0.478 348 R N 0.262 120.774 120.500 0.020 0.000 2.092 348 R HA -0.056 4.285 4.340 0.002 0.000 0.231 348 R C 2.360 178.625 176.300 -0.059 0.000 1.119 348 R CA 0.588 56.680 56.100 -0.013 0.000 0.970 348 R CB -0.314 29.982 30.300 -0.006 0.000 0.864 348 R HN 0.087 nan 8.270 nan 0.000 0.440 349 V N 1.683 121.540 119.914 -0.096 0.000 2.295 349 V HA -0.245 3.876 4.120 0.002 0.000 0.246 349 V C 2.369 178.372 176.094 -0.151 0.000 1.049 349 V CA 1.700 63.914 62.300 -0.142 0.000 1.024 349 V CB -0.449 31.271 31.823 -0.173 0.000 0.648 349 V HN 0.273 nan 8.190 nan 0.000 0.447 350 L N 0.343 121.465 121.223 -0.169 0.000 2.017 350 L HA -0.192 4.149 4.340 0.002 0.000 0.208 350 L C 2.793 179.620 176.870 -0.071 0.000 1.073 350 L CA 2.313 57.080 54.840 -0.122 0.000 0.745 350 L CB -0.991 41.017 42.059 -0.084 0.000 0.894 350 L HN 0.626 nan 8.230 nan 0.000 0.432 351 T N -3.682 110.843 114.554 -0.047 0.000 2.814 351 T HA -0.093 4.258 4.350 0.002 0.000 0.254 351 T C 1.630 176.303 174.700 -0.045 0.000 1.037 351 T CA 0.717 62.797 62.100 -0.033 0.000 1.143 351 T CB -0.273 68.588 68.868 -0.010 0.000 0.866 351 T HN 0.284 nan 8.240 nan 0.000 0.431 352 E N 0.711 120.879 120.200 -0.052 0.000 2.274 352 E HA 0.159 4.510 4.350 0.002 0.000 0.194 352 E C 1.856 178.409 176.600 -0.079 0.000 0.996 352 E CA 0.646 57.011 56.400 -0.059 0.000 0.840 352 E CB -0.017 29.650 29.700 -0.055 0.000 0.772 352 E HN 0.519 nan 8.360 nan 0.000 0.491 353 L N -1.131 120.033 121.223 -0.098 0.000 2.777 353 L HA 0.040 4.382 4.340 0.002 0.000 0.172 353 L C 2.171 178.974 176.870 -0.112 0.000 1.179 353 L CA 0.065 54.833 54.840 -0.120 0.000 0.859 353 L CB -0.381 41.573 42.059 -0.174 0.000 1.269 353 L HN -0.079 nan 8.230 nan 0.000 0.511 354 V N 0.778 120.620 119.914 -0.119 0.000 2.231 354 V HA -0.301 3.821 4.120 0.002 0.000 0.248 354 V C 2.735 178.774 176.094 -0.092 0.000 1.054 354 V CA 2.499 64.733 62.300 -0.110 0.000 1.015 354 V CB -0.954 30.807 31.823 -0.103 0.000 0.638 354 V HN 0.621 nan 8.190 nan 0.000 0.444 355 S N -0.433 115.224 115.700 -0.072 0.000 2.399 355 S HA -0.191 4.280 4.470 0.002 0.000 0.231 355 S C 1.914 176.481 174.600 -0.056 0.000 1.022 355 S CA 0.974 59.140 58.200 -0.056 0.000 0.983 355 S CB -0.371 62.806 63.200 -0.039 0.000 0.803 355 S HN 0.458 nan 8.310 nan 0.000 0.480 356 K N 1.577 121.941 120.400 -0.060 0.000 2.025 356 K HA 0.153 4.475 4.320 0.002 0.000 0.207 356 K C 2.172 178.738 176.600 -0.056 0.000 1.049 356 K CA 1.321 57.575 56.287 -0.055 0.000 0.933 356 K CB -0.664 31.801 32.500 -0.058 0.000 0.714 356 K HN 0.493 nan 8.250 nan 0.000 0.438 357 M N 0.033 119.595 119.600 -0.064 0.000 2.213 357 M HA -0.127 4.354 4.480 0.002 0.000 0.263 357 M C 2.367 178.622 176.300 -0.075 0.000 1.062 357 M CA 1.389 56.657 55.300 -0.053 0.000 1.105 357 M CB -0.239 32.329 32.600 -0.055 0.000 1.385 357 M HN 0.080 nan 8.290 nan 0.000 0.417 358 R N 0.610 121.056 120.500 -0.089 0.000 2.062 358 R HA -0.140 4.202 4.340 0.002 0.000 0.229 358 R C 1.501 177.769 176.300 -0.054 0.000 1.128 358 R CA 1.674 57.724 56.100 -0.083 0.000 0.960 358 R CB -0.085 30.168 30.300 -0.078 0.000 0.855 358 R HN 0.267 nan 8.270 nan 0.000 0.432 359 D N 0.835 121.206 120.400 -0.047 0.000 2.149 359 D HA -0.209 4.432 4.640 0.002 0.000 0.198 359 D C 1.824 178.101 176.300 -0.039 0.000 0.990 359 D CA 1.856 55.833 54.000 -0.037 0.000 0.839 359 D CB -0.136 40.643 40.800 -0.035 0.000 0.948 359 D HN 0.488 nan 8.370 nan 0.000 0.460 360 M N -0.994 118.578 119.600 -0.048 0.000 2.502 360 M HA 0.150 4.631 4.480 0.002 0.000 0.243 360 M C -0.314 175.948 176.300 -0.062 0.000 1.130 360 M CA 0.335 55.598 55.300 -0.063 0.000 1.055 360 M CB 0.225 32.781 32.600 -0.074 0.000 1.457 360 M HN -0.257 nan 8.290 nan 0.000 0.488 361 Q N 2.687 122.466 119.800 -0.036 0.000 2.452 361 Q HA -0.146 4.195 4.340 0.002 0.000 0.318 361 Q C -0.330 175.691 176.000 0.036 0.000 1.386 361 Q CA 0.828 56.628 55.803 -0.006 0.000 0.872 361 Q CB -1.823 26.923 28.738 0.014 0.000 1.151 361 Q HN 0.871 nan 8.270 nan 0.000 0.417 362 M N -0.392 119.241 119.600 0.055 0.000 2.252 362 M HA 0.251 4.733 4.480 0.002 0.000 0.348 362 M C 0.293 176.751 176.300 0.264 0.000 1.334 362 M CA 0.107 55.476 55.300 0.114 0.000 1.071 362 M CB 0.390 33.048 32.600 0.097 0.000 1.763 362 M HN 0.159 nan 8.290 nan 0.000 0.452 363 D N 3.247 123.786 120.400 0.231 0.000 2.433 363 D HA 0.205 4.847 4.640 0.002 0.000 0.255 363 D C 0.212 176.552 176.300 0.067 0.000 1.226 363 D CA -0.487 53.650 54.000 0.228 0.000 1.015 363 D CB 0.668 41.635 40.800 0.277 0.000 1.091 363 D HN 0.708 nan 8.370 nan 0.000 0.527 364 K N -1.245 119.165 120.400 0.017 0.000 2.288 364 K HA -0.056 4.265 4.320 0.002 0.000 0.201 364 K C 1.772 178.308 176.600 -0.107 0.000 1.048 364 K CA 0.946 57.157 56.287 -0.126 0.000 0.956 364 K CB -0.136 32.337 32.500 -0.045 0.000 0.746 364 K HN 0.433 nan 8.250 nan 0.000 0.461 365 T N 1.138 115.646 114.554 -0.077 0.000 2.812 365 T HA -0.105 4.246 4.350 0.002 0.000 0.264 365 T C 1.516 176.088 174.700 -0.215 0.000 1.042 365 T CA 1.190 63.168 62.100 -0.203 0.000 1.140 365 T CB -0.030 68.561 68.868 -0.462 0.000 0.870 365 T HN 0.305 nan 8.240 nan 0.000 0.445 366 E N 0.571 120.697 120.200 -0.123 0.000 2.047 366 E HA -0.073 4.278 4.350 0.002 0.000 0.191 366 E C 2.142 178.704 176.600 -0.064 0.000 0.987 366 E CA 0.760 57.136 56.400 -0.040 0.000 0.799 366 E CB -0.243 29.502 29.700 0.074 0.000 0.752 366 E HN 0.210 nan 8.360 nan 0.000 0.449 367 L N 0.796 121.933 121.223 -0.143 0.000 2.012 367 L HA -0.118 4.223 4.340 0.002 0.000 0.210 367 L C 2.198 178.991 176.870 -0.129 0.000 1.073 367 L CA 2.333 57.045 54.840 -0.213 0.000 0.748 367 L CB -0.897 40.864 42.059 -0.497 0.000 0.891 367 L HN 0.131 nan 8.230 nan 0.000 0.431 368 G N -1.174 107.576 108.800 -0.083 0.000 2.476 368 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 368 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 368 G C 1.574 176.534 174.900 0.100 0.000 1.164 368 G CA 1.119 46.254 45.100 0.058 0.000 0.768 368 G HN 0.563 nan 8.290 nan 0.000 0.560 369 C N 0.158 119.478 119.300 0.033 0.000 2.429 369 C HA 0.092 4.553 4.460 0.002 0.000 0.277 369 C C 2.925 177.967 174.990 0.087 0.000 1.262 369 C CA 0.508 59.567 59.018 0.069 0.000 1.733 369 C CB -1.112 26.665 27.740 0.061 0.000 2.010 369 C HN 0.431 nan 8.230 nan 0.000 0.483 370 L N 0.314 121.565 121.223 0.047 0.000 2.046 370 L HA -0.164 4.178 4.340 0.002 0.000 0.208 370 L C 2.934 179.810 176.870 0.010 0.000 1.077 370 L CA 1.482 56.339 54.840 0.028 0.000 0.747 370 L CB -0.649 41.398 42.059 -0.021 0.000 0.896 370 L HN 0.375 nan 8.230 nan 0.000 0.432 371 R N -0.171 120.324 120.500 -0.008 0.000 2.092 371 R HA -0.092 4.249 4.340 0.002 0.000 0.231 371 R C 2.352 178.740 176.300 0.147 0.000 1.119 371 R CA 1.247 57.323 56.100 -0.040 0.000 0.970 371 R CB -0.408 29.748 30.300 -0.241 0.000 0.864 371 R HN 0.341 nan 8.270 nan 0.000 0.440 372 A N 1.242 124.181 122.820 0.198 0.000 1.930 372 A HA -0.098 4.223 4.320 0.002 0.000 0.217 372 A C 2.136 179.723 177.584 0.005 0.000 1.175 372 A CA 0.989 53.051 52.037 0.042 0.000 0.627 372 A CB -0.348 18.689 19.000 0.061 0.000 0.815 372 A HN 0.149 nan 8.150 nan 0.000 0.443 373 I N -0.563 120.059 120.570 0.086 0.000 2.252 373 I HA -0.194 3.977 4.170 0.002 0.000 0.245 373 I C 2.307 178.464 176.117 0.066 0.000 1.102 373 I CA 0.937 62.292 61.300 0.092 0.000 1.385 373 I CB -0.153 37.914 38.000 0.112 0.000 1.064 373 I HN 0.151 nan 8.210 nan 0.000 0.414 374 V N 0.588 120.517 119.914 0.025 0.000 2.343 374 V HA -0.275 3.846 4.120 0.002 0.000 0.247 374 V C 2.365 178.458 176.094 -0.001 0.000 1.051 374 V CA 1.605 63.904 62.300 -0.002 0.000 1.036 374 V CB -0.542 31.246 31.823 -0.058 0.000 0.654 374 V HN 0.356 nan 8.190 nan 0.000 0.451 375 L N -0.230 120.966 121.223 -0.044 0.000 1.989 375 L HA -0.099 4.242 4.340 0.002 0.000 0.211 375 L C 1.322 178.169 176.870 -0.039 0.000 1.071 375 L CA 1.935 56.708 54.840 -0.112 0.000 0.749 375 L CB -0.673 41.181 42.059 -0.341 0.000 0.890 375 L HN 0.279 nan 8.230 nan 0.000 0.431 376 F N 1.148 121.160 119.950 0.104 0.000 2.651 376 F HA 0.192 4.720 4.527 0.002 0.000 0.369 376 F C 0.622 176.448 175.800 0.043 0.000 1.187 376 F CA -0.693 57.355 58.000 0.080 0.000 1.335 376 F CB -1.739 37.282 39.000 0.036 0.000 1.707 376 F HN 0.159 nan 8.300 nan 0.000 0.637 377 N N 2.969 121.793 118.700 0.208 0.000 2.420 377 N HA 0.196 4.937 4.740 0.002 0.000 0.249 377 N C -1.826 173.757 175.510 0.122 0.000 1.033 377 N CA -2.422 50.707 53.050 0.133 0.000 0.944 377 N CB 1.333 39.876 38.487 0.093 0.000 1.113 377 N HN -0.036 nan 8.380 nan 0.000 0.502 378 P HA 0.017 nan 4.420 nan 0.000 0.226 378 P C -0.022 177.315 177.300 0.062 0.000 1.153 378 P CA 0.845 63.988 63.100 0.072 0.000 0.777 378 P CB 0.430 32.161 31.700 0.053 0.000 0.794 379 D N -0.851 119.586 120.400 0.062 0.000 2.349 379 D HA 0.019 4.661 4.640 0.002 0.000 0.224 379 D C 0.201 176.534 176.300 0.054 0.000 1.029 379 D CA 0.457 54.487 54.000 0.051 0.000 0.879 379 D CB -0.300 40.527 40.800 0.046 0.000 0.906 379 D HN 0.093 nan 8.370 nan 0.000 0.528 380 S N 1.650 117.390 115.700 0.066 0.000 2.515 380 S HA 0.029 4.500 4.470 0.002 0.000 0.285 380 S C 0.433 175.070 174.600 0.062 0.000 1.265 380 S CA -0.196 58.047 58.200 0.071 0.000 1.079 380 S CB 0.477 63.732 63.200 0.092 0.000 0.877 380 S HN 0.108 nan 8.310 nan 0.000 0.493 381 K N 2.025 122.459 120.400 0.057 0.000 2.489 381 K HA 0.339 4.660 4.320 0.002 0.000 0.278 381 K C 1.399 178.029 176.600 0.050 0.000 1.000 381 K CA 0.387 56.703 56.287 0.048 0.000 1.012 381 K CB -0.034 32.494 32.500 0.046 0.000 0.903 381 K HN 0.835 nan 8.250 nan 0.000 0.485 382 G N 1.125 109.949 108.800 0.040 0.000 2.234 382 G HA2 -0.237 3.724 3.960 0.002 0.000 0.235 382 G HA3 -0.237 3.724 3.960 0.002 0.000 0.235 382 G C -0.100 174.820 174.900 0.034 0.000 0.997 382 G CA -0.481 44.642 45.100 0.037 0.000 0.623 382 G HN 0.379 nan 8.290 nan 0.000 0.514 383 L N 2.173 123.419 121.223 0.039 0.000 2.559 383 L HA 0.310 4.651 4.340 0.002 0.000 0.282 383 L C 2.183 179.065 176.870 0.019 0.000 1.232 383 L CA 1.345 56.205 54.840 0.033 0.000 0.885 383 L CB 1.107 43.191 42.059 0.041 0.000 1.131 383 L HN 0.617 nan 8.230 nan 0.000 0.498 384 S N 1.749 117.455 115.700 0.011 0.000 2.461 384 S HA -0.009 4.462 4.470 0.002 0.000 0.228 384 S C 0.827 175.426 174.600 -0.002 0.000 1.005 384 S CA 0.668 58.870 58.200 0.002 0.000 0.942 384 S CB -0.113 63.084 63.200 -0.005 0.000 0.776 384 S HN 0.706 nan 8.310 nan 0.000 0.514 385 N N 0.968 119.666 118.700 -0.003 0.000 2.751 385 N HA 0.368 5.109 4.740 0.002 0.000 0.238 385 N C -2.808 172.699 175.510 -0.005 0.000 1.351 385 N CA -1.685 51.360 53.050 -0.009 0.000 0.751 385 N CB 1.385 39.859 38.487 -0.022 0.000 1.342 385 N HN -0.096 nan 8.380 nan 0.000 0.540 386 P HA -0.123 nan 4.420 nan 0.000 0.215 386 P C 1.138 178.439 177.300 0.001 0.000 1.157 386 P CA 1.615 64.724 63.100 0.014 0.000 0.874 386 P CB 0.326 32.037 31.700 0.019 0.000 0.790 387 A N -0.249 122.566 122.820 -0.007 0.000 1.940 387 A HA -0.275 4.046 4.320 0.002 0.000 0.219 387 A C 2.332 179.890 177.584 -0.043 0.000 1.176 387 A CA 1.905 53.931 52.037 -0.018 0.000 0.631 387 A CB -1.288 17.701 19.000 -0.017 0.000 0.814 387 A HN 0.234 nan 8.150 nan 0.000 0.446 388 E N -0.249 119.920 120.200 -0.052 0.000 2.072 388 E HA -0.128 4.223 4.350 0.002 0.000 0.191 388 E C 1.887 178.413 176.600 -0.123 0.000 0.985 388 E CA 1.420 57.767 56.400 -0.089 0.000 0.801 388 E CB -0.104 29.547 29.700 -0.081 0.000 0.750 388 E HN 0.351 nan 8.360 nan 0.000 0.452 389 V N 1.254 121.123 119.914 -0.076 0.000 2.343 389 V HA -0.232 3.889 4.120 0.002 0.000 0.247 389 V C 2.414 178.458 176.094 -0.084 0.000 1.051 389 V CA 2.101 64.362 62.300 -0.065 0.000 1.036 389 V CB -0.578 31.279 31.823 0.056 0.000 0.654 389 V HN 0.292 nan 8.190 nan 0.000 0.451 390 E N 1.085 121.258 120.200 -0.046 0.000 2.110 390 E HA -0.181 4.170 4.350 0.002 0.000 0.193 390 E C 2.095 178.639 176.600 -0.092 0.000 0.988 390 E CA 1.729 58.105 56.400 -0.040 0.000 0.804 390 E CB -0.507 29.192 29.700 -0.003 0.000 0.745 390 E HN 0.505 nan 8.360 nan 0.000 0.458 391 A N 0.455 123.208 122.820 -0.111 0.000 1.933 391 A HA -0.108 4.213 4.320 0.002 0.000 0.218 391 A C 2.343 179.803 177.584 -0.207 0.000 1.175 391 A CA 1.405 53.364 52.037 -0.129 0.000 0.628 391 A CB -0.668 18.256 19.000 -0.126 0.000 0.814 391 A HN 0.348 nan 8.150 nan 0.000 0.444 392 L N -1.105 119.921 121.223 -0.329 0.000 2.027 392 L HA -0.160 4.181 4.340 0.002 0.000 0.206 392 L C 2.789 179.420 176.870 -0.399 0.000 1.074 392 L CA 1.721 56.237 54.840 -0.539 0.000 0.745 392 L CB -0.496 40.870 42.059 -1.153 0.000 0.898 392 L HN 0.499 nan 8.230 nan 0.000 0.433 393 R N 0.687 121.016 120.500 -0.284 0.000 2.091 393 R HA -0.208 4.133 4.340 0.002 0.000 0.238 393 R C 2.007 177.997 176.300 -0.516 0.000 1.136 393 R CA 1.758 57.724 56.100 -0.223 0.000 0.959 393 R CB -0.127 30.062 30.300 -0.184 0.000 0.856 393 R HN 0.411 nan 8.270 nan 0.000 0.437 394 E N 0.081 120.068 120.200 -0.355 0.000 2.150 394 E HA -0.156 4.196 4.350 0.002 0.000 0.193 394 E C 1.891 178.468 176.600 -0.039 0.000 0.985 394 E CA 1.075 57.367 56.400 -0.180 0.000 0.814 394 E CB 0.129 29.839 29.700 0.016 0.000 0.752 394 E HN 0.381 nan 8.360 nan 0.000 0.466 395 K N 0.324 120.678 120.400 -0.077 0.000 2.148 395 K HA -0.081 4.240 4.320 0.002 0.000 0.204 395 K C 2.091 178.719 176.600 0.046 0.000 1.050 395 K CA 0.801 57.081 56.287 -0.012 0.000 0.942 395 K CB 0.110 32.581 32.500 -0.049 0.000 0.724 395 K HN -0.023 nan 8.250 nan 0.000 0.446 396 V N 0.634 120.564 119.914 0.027 0.000 2.358 396 V HA -0.240 3.881 4.120 0.002 0.000 0.246 396 V C 1.886 178.111 176.094 0.218 0.000 1.047 396 V CA 1.541 63.906 62.300 0.109 0.000 1.035 396 V CB -0.607 31.288 31.823 0.121 0.000 0.658 396 V HN 0.198 nan 8.190 nan 0.000 0.452 397 Y N 1.004 121.418 120.300 0.190 0.000 2.165 397 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 397 Y C 2.584 178.599 175.900 0.192 0.000 1.155 397 Y CA 1.033 59.307 58.100 0.290 0.000 1.164 397 Y CB -1.437 37.193 38.460 0.284 0.000 0.978 397 Y HN 0.215 nan 8.280 nan 0.000 0.513 398 A N -0.768 122.208 122.820 0.261 0.000 1.898 398 A HA -0.152 4.169 4.320 0.002 0.000 0.216 398 A C 2.491 180.115 177.584 0.067 0.000 1.181 398 A CA 1.922 54.018 52.037 0.099 0.000 0.620 398 A CB -0.974 18.073 19.000 0.078 0.000 0.819 398 A HN 0.395 nan 8.150 nan 0.000 0.442 399 S N -0.478 115.287 115.700 0.108 0.000 2.368 399 S HA -0.115 4.356 4.470 0.002 0.000 0.224 399 S C 1.854 176.544 174.600 0.151 0.000 1.029 399 S CA 1.362 59.627 58.200 0.108 0.000 0.988 399 S CB -0.394 62.867 63.200 0.100 0.000 0.838 399 S HN 0.470 nan 8.310 nan 0.000 0.462 400 L N 2.124 123.465 121.223 0.196 0.000 2.027 400 L HA -0.025 4.316 4.340 0.002 0.000 0.206 400 L C 2.291 179.296 176.870 0.226 0.000 1.074 400 L CA 1.959 56.962 54.840 0.273 0.000 0.745 400 L CB -0.857 41.445 42.059 0.404 0.000 0.898 400 L HN 0.328 nan 8.230 nan 0.000 0.433 401 E N -0.598 119.541 120.200 -0.101 0.000 2.085 401 E HA -0.263 4.088 4.350 0.002 0.000 0.194 401 E C 2.060 178.568 176.600 -0.153 0.000 0.994 401 E CA 1.329 57.389 56.400 -0.567 0.000 0.801 401 E CB -0.200 28.800 29.700 -1.168 0.000 0.743 401 E HN 0.606 nan 8.360 nan 0.000 0.453 402 A N 0.342 123.135 122.820 -0.046 0.000 1.877 402 A HA -0.220 4.101 4.320 0.002 0.000 0.216 402 A C 2.090 179.745 177.584 0.117 0.000 1.186 402 A CA 1.604 53.655 52.037 0.023 0.000 0.620 402 A CB -1.056 17.962 19.000 0.031 0.000 0.822 402 A HN 0.623 nan 8.150 nan 0.000 0.443 403 Y N 0.026 120.365 120.300 0.064 0.000 2.224 403 Y HA -0.279 4.272 4.550 0.002 0.000 0.289 403 Y C 2.512 178.506 175.900 0.157 0.000 1.146 403 Y CA 1.642 59.815 58.100 0.121 0.000 1.182 403 Y CB -0.648 37.889 38.460 0.128 0.000 0.983 403 Y HN 0.375 nan 8.280 nan 0.000 0.524 404 C N 0.738 120.218 119.300 0.300 0.000 2.446 404 C HA -0.127 4.334 4.460 0.002 0.000 0.277 404 C C 2.578 177.657 174.990 0.148 0.000 1.275 404 C CA 1.416 60.618 59.018 0.305 0.000 1.727 404 C CB -0.905 27.046 27.740 0.351 0.000 2.010 404 C HN 0.522 nan 8.230 nan 0.000 0.486 405 K N -0.409 120.039 120.400 0.079 0.000 2.211 405 K HA -0.156 4.166 4.320 0.002 0.000 0.203 405 K C 1.849 178.459 176.600 0.018 0.000 1.050 405 K CA 1.364 57.677 56.287 0.045 0.000 0.945 405 K CB -0.238 32.274 32.500 0.020 0.000 0.732 405 K HN 0.633 nan 8.250 nan 0.000 0.451 406 H N 0.823 119.827 119.070 -0.109 0.000 2.415 406 H HA 0.020 4.578 4.556 0.002 0.000 0.297 406 H C 1.864 177.034 175.328 -0.262 0.000 1.048 406 H CA 1.462 57.415 56.048 -0.158 0.000 1.365 406 H CB 0.358 30.030 29.762 -0.151 0.000 1.421 406 H HN -0.107 nan 8.280 nan 0.000 0.533 407 K N -0.801 119.260 120.400 -0.565 0.000 2.284 407 K HA 0.038 4.359 4.320 0.002 0.000 0.198 407 K C -0.381 175.701 176.600 -0.863 0.000 1.048 407 K CA 0.624 56.386 56.287 -0.875 0.000 0.987 407 K CB 0.318 32.077 32.500 -1.235 0.000 0.800 407 K HN 0.298 nan 8.250 nan 0.000 0.486 408 Y N 0.366 120.562 120.300 -0.173 0.000 2.517 408 Y HA 0.302 4.854 4.550 0.002 0.000 0.330 408 Y C -2.085 173.782 175.900 -0.054 0.000 0.917 408 Y CA -2.252 55.797 58.100 -0.085 0.000 1.131 408 Y CB 1.139 39.583 38.460 -0.026 0.000 1.175 408 Y HN 0.083 nan 8.280 nan 0.000 0.620 409 P HA -0.148 nan 4.420 nan 0.000 0.228 409 P C 0.190 177.511 177.300 0.035 0.000 1.151 409 P CA 1.270 64.380 63.100 0.017 0.000 0.770 409 P CB 0.426 32.109 31.700 -0.027 0.000 0.786 410 E N 0.386 120.616 120.200 0.051 0.000 2.358 410 E HA -0.107 4.244 4.350 0.002 0.000 0.195 410 E C 0.866 177.497 176.600 0.052 0.000 1.010 410 E CA 0.653 57.080 56.400 0.045 0.000 0.856 410 E CB -0.461 29.268 29.700 0.048 0.000 0.795 410 E HN 0.551 nan 8.360 nan 0.000 0.504 411 Q N -0.330 119.514 119.800 0.074 0.000 2.674 411 Q HA 0.307 4.649 4.340 0.002 0.000 0.249 411 Q C -2.409 173.630 176.000 0.064 0.000 1.011 411 Q CA -1.931 53.904 55.803 0.054 0.000 0.734 411 Q CB 1.403 30.160 28.738 0.031 0.000 1.201 411 Q HN -0.119 nan 8.270 nan 0.000 0.498 412 P HA -0.178 nan 4.420 nan 0.000 0.218 412 P C 1.034 178.381 177.300 0.078 0.000 1.146 412 P CA 1.637 64.773 63.100 0.060 0.000 0.820 412 P CB 0.166 31.891 31.700 0.042 0.000 0.778 413 G N -1.253 107.583 108.800 0.061 0.000 3.371 413 G HA2 -0.015 3.946 3.960 0.002 0.000 0.248 413 G HA3 -0.015 3.946 3.960 0.002 0.000 0.248 413 G C 1.357 176.292 174.900 0.058 0.000 1.161 413 G CA -0.283 44.855 45.100 0.062 0.000 0.796 413 G HN 0.157 nan 8.290 nan 0.000 0.539 414 R N -0.481 120.061 120.500 0.070 0.000 2.092 414 R HA -0.058 4.283 4.340 0.002 0.000 0.231 414 R C 1.975 178.337 176.300 0.103 0.000 1.119 414 R CA 0.930 57.050 56.100 0.034 0.000 0.970 414 R CB -0.317 29.971 30.300 -0.019 0.000 0.864 414 R HN 0.305 nan 8.270 nan 0.000 0.440 415 F N 1.182 121.143 119.950 0.019 0.000 2.065 415 F HA -0.226 4.302 4.527 0.002 0.000 0.298 415 F C 2.069 177.870 175.800 0.002 0.000 1.112 415 F CA 1.699 59.718 58.000 0.033 0.000 1.212 415 F CB -0.827 38.198 39.000 0.041 0.000 0.975 415 F HN 0.104 nan 8.300 nan 0.000 0.476 416 A N -0.056 122.711 122.820 -0.088 0.000 1.902 416 A HA -0.238 4.083 4.320 0.002 0.000 0.217 416 A C 2.341 179.824 177.584 -0.167 0.000 1.181 416 A CA 1.855 53.766 52.037 -0.210 0.000 0.623 416 A CB -0.915 18.041 19.000 -0.074 0.000 0.818 416 A HN 0.487 nan 8.150 nan 0.000 0.443 417 K N -0.975 119.371 120.400 -0.089 0.000 2.103 417 K HA -0.157 4.164 4.320 0.002 0.000 0.207 417 K C 1.807 178.350 176.600 -0.095 0.000 1.048 417 K CA 1.365 57.605 56.287 -0.079 0.000 0.930 417 K CB -0.247 32.218 32.500 -0.057 0.000 0.716 417 K HN 0.291 nan 8.250 nan 0.000 0.444 418 L N 1.335 122.498 121.223 -0.099 0.000 1.976 418 L HA -0.140 4.201 4.340 0.002 0.000 0.209 418 L C 2.135 178.928 176.870 -0.129 0.000 1.071 418 L CA 1.557 56.345 54.840 -0.086 0.000 0.746 418 L CB -0.726 41.314 42.059 -0.032 0.000 0.890 418 L HN 0.238 nan 8.230 nan 0.000 0.432 419 L N -1.179 119.901 121.223 -0.238 0.000 2.187 419 L HA -0.231 4.110 4.340 0.002 0.000 0.213 419 L C 2.028 178.806 176.870 -0.154 0.000 1.100 419 L CA 0.830 55.531 54.840 -0.232 0.000 0.765 419 L CB -0.454 41.357 42.059 -0.414 0.000 0.904 419 L HN 0.266 nan 8.230 nan 0.000 0.437 420 L N -0.523 120.614 121.223 -0.143 0.000 2.627 420 L HA -0.006 4.335 4.340 0.002 0.000 0.233 420 L C 2.003 178.824 176.870 -0.082 0.000 1.144 420 L CA -0.126 54.653 54.840 -0.103 0.000 0.892 420 L CB -0.271 41.732 42.059 -0.093 0.000 1.039 420 L HN 0.189 nan 8.230 nan 0.000 0.442 421 R N -0.343 120.107 120.500 -0.083 0.000 2.280 421 R HA 0.153 4.494 4.340 0.002 0.000 0.195 421 R C 1.925 178.178 176.300 -0.078 0.000 0.935 421 R CA 0.403 56.457 56.100 -0.076 0.000 1.033 421 R CB -0.088 30.168 30.300 -0.073 0.000 0.964 421 R HN 0.372 nan 8.270 nan 0.000 0.489 422 L N 0.633 121.813 121.223 -0.072 0.000 2.109 422 L HA -0.054 4.288 4.340 0.002 0.000 0.207 422 L C -0.659 176.175 176.870 -0.060 0.000 1.086 422 L CA 1.171 55.974 54.840 -0.063 0.000 0.760 422 L CB -1.379 40.656 42.059 -0.040 0.000 0.910 422 L HN 0.049 nan 8.230 nan 0.000 0.437 423 P HA -0.164 nan 4.420 nan 0.000 0.215 423 P C 1.576 178.844 177.300 -0.054 0.000 1.157 423 P CA 1.745 64.816 63.100 -0.048 0.000 0.868 423 P CB 0.024 31.698 31.700 -0.044 0.000 0.788 424 A N -0.582 122.201 122.820 -0.061 0.000 1.902 424 A HA -0.195 4.126 4.320 0.002 0.000 0.217 424 A C 2.158 179.692 177.584 -0.083 0.000 1.181 424 A CA 1.558 53.556 52.037 -0.066 0.000 0.623 424 A CB -1.726 17.233 19.000 -0.069 0.000 0.818 424 A HN 0.156 nan 8.150 nan 0.000 0.443 425 L N -0.214 120.950 121.223 -0.100 0.000 2.042 425 L HA -0.170 4.171 4.340 0.002 0.000 0.210 425 L C 2.410 179.210 176.870 -0.117 0.000 1.076 425 L CA 2.601 57.363 54.840 -0.128 0.000 0.749 425 L CB -0.602 41.374 42.059 -0.139 0.000 0.893 425 L HN 0.433 nan 8.230 nan 0.000 0.432 426 R N -0.066 120.381 120.500 -0.089 0.000 2.070 426 R HA -0.124 4.217 4.340 0.002 0.000 0.233 426 R C 2.457 178.719 176.300 -0.063 0.000 1.137 426 R CA 2.107 58.162 56.100 -0.075 0.000 0.945 426 R CB -1.039 29.230 30.300 -0.051 0.000 0.845 426 R HN 0.658 nan 8.270 nan 0.000 0.430 427 S N -0.240 115.430 115.700 -0.051 0.000 2.383 427 S HA -0.083 4.389 4.470 0.002 0.000 0.227 427 S C 2.181 176.759 174.600 -0.037 0.000 1.026 427 S CA 1.305 59.484 58.200 -0.035 0.000 0.981 427 S CB -0.522 62.663 63.200 -0.026 0.000 0.818 427 S HN 0.366 nan 8.310 nan 0.000 0.472 428 I N 2.300 122.835 120.570 -0.057 0.000 2.315 428 I HA -0.032 4.139 4.170 0.002 0.000 0.248 428 I C 2.879 178.954 176.117 -0.070 0.000 1.117 428 I CA 1.047 62.312 61.300 -0.059 0.000 1.404 428 I CB -0.929 37.021 38.000 -0.083 0.000 1.071 428 I HN 0.469 nan 8.210 nan 0.000 0.419 429 G N 1.101 109.838 108.800 -0.105 0.000 2.421 429 G HA2 -0.200 3.762 3.960 0.002 0.000 0.216 429 G HA3 -0.200 3.762 3.960 0.002 0.000 0.216 429 G C 1.701 176.540 174.900 -0.102 0.000 1.171 429 G CA 0.544 45.558 45.100 -0.144 0.000 0.775 429 G HN 0.252 nan 8.290 nan 0.000 0.543 430 L N 0.117 121.306 121.223 -0.056 0.000 2.046 430 L HA -0.047 4.295 4.340 0.002 0.000 0.208 430 L C 2.804 179.696 176.870 0.038 0.000 1.077 430 L CA 1.656 56.493 54.840 -0.005 0.000 0.747 430 L CB -0.334 41.728 42.059 0.005 0.000 0.896 430 L HN 0.230 nan 8.230 nan 0.000 0.432 431 K N -0.435 119.984 120.400 0.032 0.000 2.097 431 K HA -0.188 4.134 4.320 0.002 0.000 0.206 431 K C 2.230 178.910 176.600 0.133 0.000 1.049 431 K CA 1.614 57.949 56.287 0.079 0.000 0.933 431 K CB -0.154 32.380 32.500 0.057 0.000 0.717 431 K HN 0.323 nan 8.250 nan 0.000 0.442 432 C N 0.731 120.065 119.300 0.057 0.000 2.446 432 C HA -0.031 4.430 4.460 0.002 0.000 0.277 432 C C 2.485 177.538 174.990 0.104 0.000 1.275 432 C CA 0.440 59.495 59.018 0.062 0.000 1.727 432 C CB -0.748 26.986 27.740 -0.010 0.000 2.010 432 C HN 0.514 nan 8.230 nan 0.000 0.486 433 L N 0.427 121.676 121.223 0.043 0.000 2.083 433 L HA -0.176 4.165 4.340 0.002 0.000 0.209 433 L C 2.688 179.677 176.870 0.199 0.000 1.083 433 L CA 1.587 56.445 54.840 0.030 0.000 0.752 433 L CB -0.672 41.431 42.059 0.073 0.000 0.899 433 L HN 0.472 nan 8.230 nan 0.000 0.433 434 E N -0.658 119.695 120.200 0.255 0.000 2.110 434 E HA -0.269 4.082 4.350 0.002 0.000 0.193 434 E C 2.018 178.750 176.600 0.219 0.000 0.988 434 E CA 1.411 57.979 56.400 0.281 0.000 0.804 434 E CB 0.076 29.846 29.700 0.116 0.000 0.745 434 E HN 0.522 nan 8.360 nan 0.000 0.458 435 H N -0.346 118.770 119.070 0.076 0.000 2.299 435 H HA -0.080 4.477 4.556 0.002 0.000 0.302 435 H C 1.915 177.365 175.328 0.203 0.000 1.078 435 H CA 1.318 57.391 56.048 0.041 0.000 1.323 435 H CB -0.038 29.869 29.762 0.241 0.000 1.381 435 H HN 0.122 nan 8.280 nan 0.000 0.498 436 L N -0.313 121.147 121.223 0.394 0.000 2.043 436 L HA -0.199 4.142 4.340 0.002 0.000 0.212 436 L C 1.559 178.539 176.870 0.183 0.000 1.075 436 L CA 1.559 56.575 54.840 0.293 0.000 0.752 436 L CB -1.190 40.879 42.059 0.017 0.000 0.891 436 L HN 0.299 nan 8.230 nan 0.000 0.432 437 F N -2.059 118.059 119.950 0.279 0.000 2.771 437 F HA -0.106 4.422 4.527 0.002 0.000 0.299 437 F C 1.893 177.763 175.800 0.118 0.000 1.177 437 F CA 0.360 58.476 58.000 0.194 0.000 1.450 437 F CB -0.573 38.534 39.000 0.178 0.000 1.114 437 F HN -0.032 nan 8.300 nan 0.000 0.587 438 F N -2.665 117.294 119.950 0.015 0.000 2.680 438 F HA 0.198 4.725 4.527 0.001 0.000 0.290 438 F C 1.290 176.959 175.800 -0.217 0.000 1.114 438 F CA -0.009 57.878 58.000 -0.188 0.000 1.333 438 F CB -0.338 38.396 39.000 -0.444 0.000 1.091 438 F HN -0.238 nan 8.300 nan 0.000 0.606 439 F N 0.319 120.416 119.950 0.244 0.000 2.693 439 F HA 0.208 4.737 4.527 0.002 0.000 0.303 439 F C 1.705 177.569 175.800 0.106 0.000 1.143 439 F CA 0.176 58.268 58.000 0.153 0.000 1.389 439 F CB -0.373 38.710 39.000 0.139 0.000 1.060 439 F HN -0.095 nan 8.300 nan 0.000 0.535 440 K N -0.578 119.951 120.400 0.215 0.000 2.494 440 K HA 0.200 4.521 4.320 0.002 0.000 0.201 440 K C 1.029 177.683 176.600 0.089 0.000 1.338 440 K CA 0.078 56.460 56.287 0.159 0.000 0.935 440 K CB 0.351 32.964 32.500 0.188 0.000 1.514 440 K HN -0.069 nan 8.250 nan 0.000 0.490 441 L N 2.969 124.213 121.223 0.035 0.000 2.994 441 L HA 0.160 4.501 4.340 0.002 0.000 0.256 441 L C 0.979 177.815 176.870 -0.058 0.000 1.315 441 L CA 1.127 55.941 54.840 -0.043 0.000 1.143 441 L CB -0.578 41.392 42.059 -0.148 0.000 1.530 441 L HN 0.458 nan 8.230 nan 0.000 0.422 442 I N -2.808 117.765 120.570 0.005 0.000 5.073 442 I HA 0.078 4.249 4.170 0.002 0.000 0.397 442 I C 1.502 177.651 176.117 0.052 0.000 1.013 442 I CA 0.682 61.993 61.300 0.018 0.000 1.553 442 I CB 0.322 38.337 38.000 0.025 0.000 2.453 442 I HN 0.349 nan 8.210 nan 0.000 0.775 443 G N 2.153 110.998 108.800 0.074 0.000 2.690 443 G HA2 -0.379 3.582 3.960 0.002 0.000 0.334 443 G HA3 -0.379 3.582 3.960 0.002 0.000 0.334 443 G C -0.180 174.770 174.900 0.084 0.000 1.250 443 G CA 0.729 45.877 45.100 0.080 0.000 0.994 443 G HN 0.610 nan 8.290 nan 0.000 0.549 444 D N 0.332 120.769 120.400 0.061 0.000 4.353 444 D HA 0.079 4.720 4.640 0.002 0.000 0.242 444 D C 0.839 177.172 176.300 0.054 0.000 1.063 444 D CA 2.767 56.800 54.000 0.055 0.000 1.224 444 D CB -1.952 38.886 40.800 0.063 0.000 0.831 444 D HN 2.362 nan 8.370 nan 0.000 0.405 445 T N -1.173 113.405 114.554 0.041 0.000 3.173 445 T HA -0.146 4.205 4.350 0.002 0.000 0.441 445 T C -1.168 173.556 174.700 0.040 0.000 0.771 445 T CA -0.106 62.015 62.100 0.034 0.000 2.303 445 T CB -1.045 67.840 68.868 0.028 0.000 1.682 445 T HN 0.436 nan 8.240 nan 0.000 0.651 446 P HA 0.370 nan 4.420 nan 0.000 0.275 446 P C 1.405 178.728 177.300 0.039 0.000 1.262 446 P CA -0.208 62.921 63.100 0.047 0.000 0.834 446 P CB 0.522 32.248 31.700 0.042 0.000 1.098 447 I N -3.122 117.472 120.570 0.040 0.000 4.317 447 I HA 0.476 4.647 4.170 0.002 0.000 0.230 447 I C -0.176 175.960 176.117 0.032 0.000 1.377 447 I CA -0.882 60.435 61.300 0.028 0.000 1.268 447 I CB 0.479 38.494 38.000 0.024 0.000 1.507 447 I HN 0.042 nan 8.210 nan 0.000 0.552 448 D N 1.424 121.843 120.400 0.032 0.000 2.181 448 D HA 0.284 4.926 4.640 0.002 0.000 0.248 448 D C -0.553 175.789 176.300 0.070 0.000 1.020 448 D CA -0.257 53.778 54.000 0.058 0.000 0.891 448 D CB 1.903 42.749 40.800 0.077 0.000 1.187 448 D HN 0.506 nan 8.370 nan 0.000 0.443 449 T N 0.942 115.558 114.554 0.103 0.000 2.903 449 T HA 0.094 4.445 4.350 0.002 0.000 0.314 449 T C 0.961 175.777 174.700 0.195 0.000 1.078 449 T CA 0.085 62.253 62.100 0.114 0.000 1.114 449 T CB 0.646 69.579 68.868 0.108 0.000 0.987 449 T HN 0.602 nan 8.240 nan 0.000 0.548 450 F N -0.263 119.624 119.950 -0.105 0.000 2.509 450 F HA -0.329 4.199 4.527 0.002 0.000 0.731 450 F C 1.354 176.963 175.800 -0.318 0.000 0.486 450 F CA 0.874 58.730 58.000 -0.240 0.000 0.852 450 F CB -1.119 37.649 39.000 -0.388 0.000 1.685 450 F HN 0.491 nan 8.300 nan 0.000 0.274 451 L N 1.616 122.713 121.223 -0.210 0.000 2.083 451 L HA -0.168 4.173 4.340 0.002 0.000 0.209 451 L C 2.121 178.835 176.870 -0.260 0.000 1.083 451 L CA 2.817 57.401 54.840 -0.426 0.000 0.752 451 L CB -0.767 41.137 42.059 -0.260 0.000 0.899 451 L HN 0.566 nan 8.230 nan 0.000 0.433 452 M N -0.338 119.210 119.600 -0.086 0.000 2.175 452 M HA -0.155 4.326 4.480 0.002 0.000 0.264 452 M C 2.208 178.507 176.300 -0.002 0.000 1.063 452 M CA 1.761 57.050 55.300 -0.018 0.000 1.119 452 M CB -0.440 32.176 32.600 0.026 0.000 1.377 452 M HN 0.497 nan 8.290 nan 0.000 0.415 453 E N -0.653 119.553 120.200 0.011 0.000 2.072 453 E HA -0.201 4.150 4.350 0.002 0.000 0.191 453 E C 1.771 178.372 176.600 0.003 0.000 0.985 453 E CA 1.300 57.725 56.400 0.042 0.000 0.801 453 E CB 0.034 29.795 29.700 0.103 0.000 0.750 453 E HN 0.374 nan 8.360 nan 0.000 0.452 454 M N 0.186 119.694 119.600 -0.154 0.000 2.296 454 M HA -0.100 4.382 4.480 0.002 0.000 0.265 454 M C 1.708 177.996 176.300 -0.019 0.000 1.064 454 M CA 0.790 55.920 55.300 -0.283 0.000 1.109 454 M CB -0.490 31.452 32.600 -1.096 0.000 1.396 454 M HN 0.175 nan 8.290 nan 0.000 0.430 455 L N 0.581 121.799 121.223 -0.009 0.000 2.627 455 L HA -0.066 4.275 4.340 0.002 0.000 0.233 455 L C 1.851 178.916 176.870 0.325 0.000 1.144 455 L CA 0.797 55.719 54.840 0.138 0.000 0.892 455 L CB -1.023 41.050 42.059 0.023 0.000 1.039 455 L HN 0.425 nan 8.230 nan 0.000 0.442 456 E N -0.129 120.203 120.200 0.221 0.000 2.438 456 E HA 0.346 4.697 4.350 0.002 0.000 0.192 456 E C 0.483 177.212 176.600 0.215 0.000 1.110 456 E CA 0.401 56.922 56.400 0.202 0.000 0.893 456 E CB -0.130 29.643 29.700 0.121 0.000 0.990 456 E HN 0.178 nan 8.360 nan 0.000 0.490 457 A N 1.852 124.876 122.820 0.339 0.000 2.435 457 A HA -0.119 4.202 4.320 0.002 0.000 0.686 457 A C -1.809 175.886 177.584 0.185 0.000 0.138 457 A CA -0.137 52.067 52.037 0.278 0.000 0.025 457 A CB -1.460 17.578 19.000 0.063 0.000 3.974 457 A HN 0.503 nan 8.150 nan 0.000 0.548 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.183 63.100 0.138 0.000 0.800 458 P CB 0.000 31.786 31.700 0.143 0.000 0.726