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 1x7e_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPVKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.611 174.600 0.018 0.000 1.055 305 S CA 0.000 58.206 58.200 0.011 0.000 1.107 305 S CB 0.000 63.206 63.200 0.011 0.000 0.593 306 L N 2.948 124.183 121.223 0.020 0.000 4.301 306 L HA -0.098 4.250 4.340 0.013 0.000 0.563 306 L C 1.435 178.337 176.870 0.053 0.000 1.000 306 L CA 0.751 55.614 54.840 0.038 0.000 0.787 306 L CB -1.104 40.965 42.059 0.016 0.000 0.567 306 L HN 0.877 nan 8.230 nan 0.000 1.010 307 A N 4.769 127.639 122.820 0.082 0.000 2.276 307 A HA 0.063 4.390 4.320 0.013 0.000 0.205 307 A C 1.403 179.017 177.584 0.050 0.000 1.234 307 A CA 1.008 53.079 52.037 0.058 0.000 0.797 307 A CB -0.556 18.474 19.000 0.051 0.000 0.769 307 A HN 0.692 nan 8.150 nan 0.000 0.491 308 L N -1.379 119.877 121.223 0.055 0.000 2.910 308 L HA 0.206 4.553 4.340 0.013 0.000 0.252 308 L C 0.691 177.577 176.870 0.026 0.000 1.195 308 L CA 0.076 54.942 54.840 0.044 0.000 1.003 308 L CB 0.364 42.458 42.059 0.059 0.000 1.328 308 L HN 0.212 nan 8.230 nan 0.000 0.540 309 S N 0.692 116.405 115.700 0.021 0.000 2.960 309 S HA 0.285 4.762 4.470 0.013 0.000 0.256 309 S C -0.039 174.566 174.600 0.009 0.000 1.017 309 S CA -0.426 57.781 58.200 0.013 0.000 1.144 309 S CB 0.457 63.664 63.200 0.011 0.000 1.109 309 S HN 0.203 nan 8.310 nan 0.000 0.638 310 L N 1.330 122.560 121.223 0.011 0.000 2.287 310 L HA 0.731 5.079 4.340 0.013 0.000 0.287 310 L C 0.365 177.239 176.870 0.007 0.000 1.022 310 L CA -0.727 54.119 54.840 0.010 0.000 0.814 310 L CB -0.055 42.012 42.059 0.013 0.000 1.217 310 L HN 0.080 nan 8.230 nan 0.000 0.420 311 T N 0.359 114.916 114.554 0.004 0.000 2.906 311 T HA 0.317 4.674 4.350 0.013 0.000 0.320 311 T C 1.528 176.237 174.700 0.015 0.000 1.088 311 T CA 0.054 62.151 62.100 -0.005 0.000 1.120 311 T CB 0.821 69.686 68.868 -0.005 0.000 1.000 311 T HN 0.976 nan 8.240 nan 0.000 0.550 312 A N 2.425 125.248 122.820 0.006 0.000 1.909 312 A HA -0.245 4.082 4.320 0.013 0.000 0.221 312 A C 2.110 179.774 177.584 0.133 0.000 1.223 312 A CA 2.314 54.405 52.037 0.090 0.000 0.658 312 A CB -1.161 17.926 19.000 0.145 0.000 0.831 312 A HN 0.963 nan 8.150 nan 0.000 0.462 313 D N -0.739 119.745 120.400 0.140 0.000 2.178 313 D HA -0.143 4.504 4.640 0.013 0.000 0.201 313 D C 2.163 178.497 176.300 0.056 0.000 0.980 313 D CA 1.477 55.538 54.000 0.102 0.000 0.842 313 D CB -0.409 40.449 40.800 0.097 0.000 0.948 313 D HN 0.715 nan 8.370 nan 0.000 0.472 314 Q N -0.382 119.444 119.800 0.044 0.000 2.167 314 Q HA -0.096 4.251 4.340 0.013 0.000 0.202 314 Q C 2.047 178.061 176.000 0.024 0.000 0.970 314 Q CA 0.756 56.576 55.803 0.028 0.000 0.855 314 Q CB -0.078 28.673 28.738 0.021 0.000 0.911 314 Q HN 0.178 nan 8.270 nan 0.000 0.438 315 M N 0.297 119.914 119.600 0.028 0.000 2.099 315 M HA -0.113 4.374 4.480 0.013 0.000 0.262 315 M C 1.926 178.234 176.300 0.012 0.000 1.067 315 M CA 1.454 56.764 55.300 0.017 0.000 1.124 315 M CB -0.215 32.398 32.600 0.022 0.000 1.353 315 M HN -0.023 nan 8.290 nan 0.000 0.410 316 V N 0.225 120.151 119.914 0.020 0.000 2.343 316 V HA -0.243 3.885 4.120 0.013 0.000 0.247 316 V C 2.573 178.672 176.094 0.009 0.000 1.051 316 V CA 1.951 64.254 62.300 0.006 0.000 1.036 316 V CB -1.591 30.234 31.823 0.003 0.000 0.654 316 V HN 0.749 nan 8.190 nan 0.000 0.451 317 S N 1.391 117.101 115.700 0.017 0.000 2.356 317 S HA -0.170 4.308 4.470 0.013 0.000 0.223 317 S C 2.173 176.786 174.600 0.021 0.000 1.032 317 S CA 1.396 59.608 58.200 0.020 0.000 1.005 317 S CB -0.703 62.510 63.200 0.023 0.000 0.867 317 S HN 0.580 nan 8.310 nan 0.000 0.449 318 A N 2.203 125.032 122.820 0.015 0.000 1.917 318 A HA 0.017 4.345 4.320 0.013 0.000 0.219 318 A C 2.399 179.990 177.584 0.013 0.000 1.182 318 A CA 1.768 53.810 52.037 0.010 0.000 0.633 318 A CB -0.984 18.015 19.000 -0.001 0.000 0.819 318 A HN 0.586 nan 8.150 nan 0.000 0.448 319 L N -1.011 120.219 121.223 0.011 0.000 2.109 319 L HA -0.113 4.235 4.340 0.013 0.000 0.207 319 L C 2.561 179.468 176.870 0.062 0.000 1.086 319 L CA 0.742 55.600 54.840 0.031 0.000 0.760 319 L CB -0.515 41.545 42.059 0.001 0.000 0.910 319 L HN 0.371 nan 8.230 nan 0.000 0.437 320 L N -0.365 120.880 121.223 0.037 0.000 2.005 320 L HA -0.215 4.133 4.340 0.013 0.000 0.207 320 L C 2.323 179.233 176.870 0.066 0.000 1.072 320 L CA 1.255 56.123 54.840 0.045 0.000 0.744 320 L CB -0.584 41.495 42.059 0.034 0.000 0.895 320 L HN 0.239 nan 8.230 nan 0.000 0.433 321 D N 0.216 120.650 120.400 0.057 0.000 2.221 321 D HA -0.175 4.472 4.640 0.013 0.000 0.204 321 D C 1.990 178.342 176.300 0.087 0.000 0.982 321 D CA 1.257 55.294 54.000 0.062 0.000 0.857 321 D CB 0.216 41.044 40.800 0.046 0.000 0.934 321 D HN 0.280 nan 8.370 nan 0.000 0.475 322 A N 0.166 123.051 122.820 0.109 0.000 2.119 322 A HA -0.032 4.296 4.320 0.013 0.000 0.216 322 A C 0.984 178.762 177.584 0.323 0.000 1.152 322 A CA 0.154 52.294 52.037 0.171 0.000 0.708 322 A CB -0.203 18.855 19.000 0.097 0.000 0.805 322 A HN 0.061 nan 8.150 nan 0.000 0.460 323 E N 1.201 121.534 120.200 0.222 0.000 2.608 323 E HA 0.059 4.417 4.350 0.013 0.000 0.259 323 E C -2.132 174.526 176.600 0.097 0.000 0.951 323 E CA -0.629 55.849 56.400 0.129 0.000 0.945 323 E CB 0.108 29.851 29.700 0.072 0.000 0.916 323 E HN 0.300 nan 8.360 nan 0.000 0.477 324 P HA 0.218 nan 4.420 nan 0.000 0.275 324 P C -2.242 175.023 177.300 -0.058 0.000 1.266 324 P CA -0.917 62.182 63.100 -0.001 0.000 0.793 324 P CB -0.043 31.614 31.700 -0.072 0.000 1.074 325 P HA 0.393 nan 4.420 nan 0.000 0.280 325 P C -0.801 176.396 177.300 -0.172 0.000 1.272 325 P CA -0.317 62.692 63.100 -0.151 0.000 0.819 325 P CB 1.027 32.605 31.700 -0.203 0.000 1.122 326 I N 0.793 121.296 120.570 -0.111 0.000 2.336 326 I HA 0.277 4.455 4.170 0.013 0.000 0.292 326 I C 0.435 176.477 176.117 -0.125 0.000 0.991 326 I CA -0.776 60.452 61.300 -0.121 0.000 1.227 326 I CB 0.853 38.781 38.000 -0.120 0.000 1.366 326 I HN 0.094 nan 8.210 nan 0.000 0.466 327 L N 5.792 126.943 121.223 -0.119 0.000 2.358 327 L HA 0.487 4.835 4.340 0.013 0.000 0.268 327 L C -0.892 175.926 176.870 -0.087 0.000 1.032 327 L CA -0.893 53.929 54.840 -0.030 0.000 0.805 327 L CB 0.942 43.009 42.059 0.013 0.000 1.253 327 L HN 0.354 nan 8.230 nan 0.000 0.452 328 Y N -0.329 119.984 120.300 0.023 0.000 2.403 328 Y HA 0.314 4.872 4.550 0.013 0.000 0.323 328 Y C 0.783 176.707 175.900 0.041 0.000 1.226 328 Y CA 0.013 58.138 58.100 0.043 0.000 1.235 328 Y CB 1.914 40.415 38.460 0.068 0.000 1.248 328 Y HN 0.600 nan 8.280 nan 0.000 0.489 329 S N 0.378 116.193 115.700 0.192 0.000 2.607 329 S HA 0.245 4.722 4.470 0.013 0.000 0.272 329 S C -0.461 174.199 174.600 0.100 0.000 1.166 329 S CA -0.688 57.575 58.200 0.105 0.000 1.021 329 S CB 0.354 63.604 63.200 0.084 0.000 1.113 329 S HN 0.660 nan 8.310 nan 0.000 0.531 330 E N 1.021 121.232 120.200 0.018 0.000 2.290 330 E HA 0.141 4.499 4.350 0.013 0.000 0.277 330 E C -0.763 175.792 176.600 -0.077 0.000 1.035 330 E CA -0.058 56.273 56.400 -0.115 0.000 0.873 330 E CB 0.305 29.925 29.700 -0.134 0.000 1.029 330 E HN 0.603 nan 8.360 nan 0.000 0.419 331 Y N 2.075 122.420 120.300 0.075 0.000 2.685 331 Y HA 0.191 4.749 4.550 0.013 0.000 0.365 331 Y C -0.202 175.725 175.900 0.045 0.000 1.113 331 Y CA -0.508 57.630 58.100 0.062 0.000 1.470 331 Y CB -0.292 38.184 38.460 0.026 0.000 1.361 331 Y HN 0.362 nan 8.280 nan 0.000 0.490 332 D N -1.684 118.699 120.400 -0.028 0.000 2.567 332 D HA 0.098 4.746 4.640 0.013 0.000 0.268 332 D C -1.876 174.427 176.300 0.005 0.000 1.448 332 D CA -0.347 53.666 54.000 0.023 0.000 0.811 332 D CB -0.153 40.610 40.800 -0.061 0.000 1.192 332 D HN 0.359 nan 8.370 nan 0.000 0.488 333 P HA 0.184 nan 4.420 nan 0.000 0.207 333 P C 0.724 177.940 177.300 -0.141 0.000 1.109 333 P CA 0.954 64.063 63.100 0.014 0.000 0.736 333 P CB 0.206 32.038 31.700 0.221 0.000 0.912 334 T N -2.032 112.313 114.554 -0.349 0.000 11.905 334 T HA -0.249 4.109 4.350 0.013 0.000 0.415 334 T C 0.729 175.046 174.700 -0.638 0.000 1.473 334 T CA 1.694 63.483 62.100 -0.517 0.000 2.431 334 T CB -1.553 67.204 68.868 -0.185 0.000 2.843 334 T HN 0.611 nan 8.240 nan 0.000 0.889 335 R N 3.123 123.380 120.500 -0.405 0.000 2.638 335 R HA 0.104 4.452 4.340 0.013 0.000 0.268 335 R C -2.491 173.596 176.300 -0.356 0.000 1.006 335 R CA -0.684 55.248 56.100 -0.281 0.000 1.088 335 R CB 0.086 30.296 30.300 -0.150 0.000 0.950 335 R HN 0.082 nan 8.270 nan 0.000 0.419 336 P HA -0.193 nan 4.420 nan 0.000 0.055 336 P C -0.733 176.545 177.300 -0.038 0.000 0.646 336 P CA 0.699 63.729 63.100 -0.117 0.000 1.019 336 P CB -0.650 31.017 31.700 -0.055 0.000 1.716 337 F N 0.555 120.498 119.950 -0.013 0.000 2.200 337 F HA -0.167 4.368 4.527 0.013 0.000 0.438 337 F C 1.704 177.489 175.800 -0.026 0.000 0.892 337 F CA 0.698 58.685 58.000 -0.021 0.000 1.037 337 F CB -0.802 38.182 39.000 -0.027 0.000 0.823 337 F HN 0.163 nan 8.300 nan 0.000 0.507 338 S N 2.199 118.008 115.700 0.181 0.000 2.707 338 S HA 0.244 4.722 4.470 0.013 0.000 0.276 338 S C 1.234 175.871 174.600 0.062 0.000 1.179 338 S CA -0.388 57.863 58.200 0.086 0.000 0.992 338 S CB 1.418 64.650 63.200 0.054 0.000 1.030 338 S HN 0.735 nan 8.310 nan 0.000 0.554 339 E N 0.601 120.815 120.200 0.023 0.000 2.077 339 E HA -0.137 4.221 4.350 0.013 0.000 0.193 339 E C 2.047 178.646 176.600 -0.000 0.000 0.989 339 E CA 1.162 57.562 56.400 -0.001 0.000 0.800 339 E CB -0.541 29.156 29.700 -0.006 0.000 0.746 339 E HN 0.779 nan 8.360 nan 0.000 0.452 340 A N 0.683 123.508 122.820 0.008 0.000 1.832 340 A HA -0.198 4.130 4.320 0.013 0.000 0.214 340 A C 2.375 179.972 177.584 0.020 0.000 1.200 340 A CA 1.876 53.917 52.037 0.006 0.000 0.610 340 A CB -1.203 17.799 19.000 0.005 0.000 0.842 340 A HN 0.360 nan 8.150 nan 0.000 0.444 341 S N -0.852 114.877 115.700 0.048 0.000 2.390 341 S HA -0.320 4.158 4.470 0.013 0.000 0.234 341 S C 2.129 176.767 174.600 0.064 0.000 1.063 341 S CA 2.414 60.669 58.200 0.092 0.000 1.108 341 S CB -0.456 62.844 63.200 0.166 0.000 0.975 341 S HN 0.556 nan 8.310 nan 0.000 0.442 342 M N -0.375 119.222 119.600 -0.005 0.000 2.229 342 M HA -0.019 4.468 4.480 0.013 0.000 0.264 342 M C 1.882 178.085 176.300 -0.162 0.000 1.063 342 M CA 1.342 56.512 55.300 -0.218 0.000 1.114 342 M CB -0.123 32.282 32.600 -0.326 0.000 1.387 342 M HN 0.351 nan 8.290 nan 0.000 0.420 343 M N -0.339 119.222 119.600 -0.064 0.000 2.200 343 M HA -0.004 4.484 4.480 0.013 0.000 0.265 343 M C 2.242 178.559 176.300 0.029 0.000 1.066 343 M CA 1.490 56.781 55.300 -0.015 0.000 1.127 343 M CB -1.771 30.835 32.600 0.011 0.000 1.379 343 M HN 0.426 nan 8.290 nan 0.000 0.420 344 G N 0.004 108.829 108.800 0.041 0.000 2.422 344 G HA2 -0.137 3.830 3.960 0.013 0.000 0.218 344 G HA3 -0.137 3.830 3.960 0.013 0.000 0.218 344 G C 1.708 176.672 174.900 0.107 0.000 1.146 344 G CA 0.388 45.554 45.100 0.111 0.000 0.769 344 G HN 0.365 nan 8.290 nan 0.000 0.547 345 L N -0.146 121.083 121.223 0.010 0.000 2.005 345 L HA 0.012 4.360 4.340 0.013 0.000 0.207 345 L C 2.905 179.731 176.870 -0.074 0.000 1.072 345 L CA 0.761 55.576 54.840 -0.042 0.000 0.744 345 L CB -0.391 41.604 42.059 -0.107 0.000 0.895 345 L HN 0.169 nan 8.230 nan 0.000 0.433 346 L N -0.642 120.509 121.223 -0.119 0.000 2.131 346 L HA -0.180 4.167 4.340 0.013 0.000 0.210 346 L C 2.778 179.655 176.870 0.012 0.000 1.092 346 L CA 1.750 56.526 54.840 -0.105 0.000 0.759 346 L CB -1.046 40.910 42.059 -0.171 0.000 0.903 346 L HN 0.500 nan 8.230 nan 0.000 0.435 347 T N -3.655 110.939 114.554 0.065 0.000 2.851 347 T HA -0.154 4.203 4.350 0.013 0.000 0.262 347 T C 1.810 176.443 174.700 -0.112 0.000 1.043 347 T CA 1.024 63.204 62.100 0.134 0.000 1.140 347 T CB -0.442 68.618 68.868 0.321 0.000 0.872 347 T HN 0.236 nan 8.240 nan 0.000 0.446 348 N N 1.201 119.755 118.700 -0.243 0.000 2.104 348 N HA -0.102 4.645 4.740 0.013 0.000 0.190 348 N C 1.938 177.240 175.510 -0.348 0.000 1.024 348 N CA 1.366 54.006 53.050 -0.684 0.000 0.853 348 N CB -0.425 37.872 38.487 -0.315 0.000 1.008 348 N HN 0.367 nan 8.380 nan 0.000 0.424 349 L N 1.431 122.567 121.223 -0.143 0.000 1.994 349 L HA -0.013 4.334 4.340 0.013 0.000 0.208 349 L C 2.453 179.310 176.870 -0.021 0.000 1.071 349 L CA 2.134 56.945 54.840 -0.049 0.000 0.745 349 L CB -1.215 40.850 42.059 0.010 0.000 0.892 349 L HN 0.189 nan 8.230 nan 0.000 0.431 350 A N -0.813 122.016 122.820 0.016 0.000 1.917 350 A HA -0.328 3.999 4.320 0.013 0.000 0.219 350 A C 2.077 179.665 177.584 0.007 0.000 1.182 350 A CA 2.136 54.220 52.037 0.078 0.000 0.633 350 A CB -1.175 17.930 19.000 0.175 0.000 0.819 350 A HN 0.641 nan 8.150 nan 0.000 0.448 351 D N -0.995 119.343 120.400 -0.103 0.000 2.097 351 D HA -0.153 4.494 4.640 0.013 0.000 0.195 351 D C 2.174 178.418 176.300 -0.093 0.000 0.989 351 D CA 1.483 55.399 54.000 -0.141 0.000 0.827 351 D CB -0.093 40.514 40.800 -0.323 0.000 0.966 351 D HN 0.427 nan 8.370 nan 0.000 0.456 352 R N -0.104 120.341 120.500 -0.091 0.000 2.148 352 R HA -0.002 4.346 4.340 0.013 0.000 0.223 352 R C 2.228 178.591 176.300 0.104 0.000 1.088 352 R CA 0.873 56.971 56.100 -0.004 0.000 0.985 352 R CB -0.026 30.282 30.300 0.014 0.000 0.880 352 R HN 0.364 nan 8.270 nan 0.000 0.451 353 E N 0.595 120.851 120.200 0.094 0.000 2.107 353 E HA -0.115 4.242 4.350 0.013 0.000 0.191 353 E C 1.944 178.624 176.600 0.133 0.000 0.982 353 E CA 0.671 57.158 56.400 0.146 0.000 0.809 353 E CB 0.046 29.802 29.700 0.093 0.000 0.756 353 E HN 0.271 nan 8.360 nan 0.000 0.459 354 L N 0.580 121.845 121.223 0.070 0.000 2.013 354 L HA -0.237 4.111 4.340 0.013 0.000 0.212 354 L C 2.478 179.372 176.870 0.040 0.000 1.073 354 L CA 0.974 55.842 54.840 0.046 0.000 0.753 354 L CB -0.622 41.409 42.059 -0.047 0.000 0.890 354 L HN 0.081 nan 8.230 nan 0.000 0.432 355 V N -0.878 119.031 119.914 -0.008 0.000 2.392 355 V HA -0.316 3.812 4.120 0.013 0.000 0.249 355 V C 2.434 178.481 176.094 -0.080 0.000 1.059 355 V CA 1.709 63.965 62.300 -0.074 0.000 1.051 355 V CB -0.843 30.883 31.823 -0.162 0.000 0.658 355 V HN 0.482 nan 8.190 nan 0.000 0.455 356 H N -1.441 117.660 119.070 0.052 0.000 2.470 356 H HA 0.027 4.591 4.556 0.013 0.000 0.289 356 H C 2.193 177.594 175.328 0.122 0.000 1.033 356 H CA 1.628 57.719 56.048 0.073 0.000 1.331 356 H CB 0.069 29.860 29.762 0.048 0.000 1.414 356 H HN 0.390 nan 8.280 nan 0.000 0.545 357 M N 0.485 120.217 119.600 0.221 0.000 2.132 357 M HA -0.108 4.379 4.480 0.013 0.000 0.263 357 M C 2.063 178.533 176.300 0.282 0.000 1.065 357 M CA 1.262 56.719 55.300 0.261 0.000 1.122 357 M CB -0.060 32.655 32.600 0.191 0.000 1.365 357 M HN 0.098 nan 8.290 nan 0.000 0.411 358 I N 0.886 121.551 120.570 0.159 0.000 2.264 358 I HA -0.346 3.832 4.170 0.013 0.000 0.248 358 I C 1.299 177.468 176.117 0.088 0.000 1.111 358 I CA 1.542 62.905 61.300 0.105 0.000 1.382 358 I CB -0.564 37.475 38.000 0.066 0.000 1.060 358 I HN 0.415 nan 8.210 nan 0.000 0.418 359 N N -0.774 117.991 118.700 0.109 0.000 2.463 359 N HA -0.139 4.608 4.740 0.013 0.000 0.181 359 N C 1.292 176.878 175.510 0.127 0.000 1.078 359 N CA 0.370 53.477 53.050 0.095 0.000 0.902 359 N CB -0.082 38.455 38.487 0.083 0.000 0.970 359 N HN 0.461 nan 8.380 nan 0.000 0.451 360 W N 1.504 122.792 121.300 -0.021 0.000 2.480 360 W HA 0.197 4.865 4.660 0.012 0.000 0.299 360 W C 2.123 178.563 176.519 -0.131 0.000 1.187 360 W CA 1.117 58.433 57.345 -0.048 0.000 1.347 360 W CB -0.627 28.809 29.460 -0.040 0.000 1.121 360 W HN -0.026 nan 8.180 nan 0.000 0.533 361 A N 1.336 123.897 122.820 -0.432 0.000 1.927 361 A HA -0.316 4.011 4.320 0.013 0.000 0.220 361 A C 1.928 179.017 177.584 -0.825 0.000 1.185 361 A CA 2.542 53.961 52.037 -1.030 0.000 0.639 361 A CB -0.854 17.631 19.000 -0.858 0.000 0.820 361 A HN 0.468 nan 8.150 nan 0.000 0.451 362 K N -1.010 119.221 120.400 -0.281 0.000 2.148 362 K HA -0.076 4.252 4.320 0.013 0.000 0.204 362 K C 1.802 178.353 176.600 -0.081 0.000 1.050 362 K CA 1.034 57.321 56.287 -0.001 0.000 0.942 362 K CB -0.099 32.433 32.500 0.053 0.000 0.724 362 K HN 0.310 nan 8.250 nan 0.000 0.446 363 R N 0.731 121.110 120.500 -0.201 0.000 2.307 363 R HA 0.060 4.408 4.340 0.013 0.000 0.199 363 R C 0.275 176.427 176.300 -0.246 0.000 1.000 363 R CA 0.257 56.257 56.100 -0.167 0.000 1.023 363 R CB -0.436 29.797 30.300 -0.112 0.000 0.908 363 R HN -0.017 nan 8.270 nan 0.000 0.473 364 V N 4.456 124.120 119.914 -0.416 0.000 2.427 364 V HA 0.124 4.252 4.120 0.013 0.000 0.268 364 V C -2.038 173.970 176.094 -0.143 0.000 1.046 364 V CA -1.801 60.268 62.300 -0.385 0.000 0.970 364 V CB 0.913 32.350 31.823 -0.643 0.000 1.001 364 V HN -0.005 nan 8.190 nan 0.000 0.476 365 P HA -0.008 nan 4.420 nan 0.000 0.257 365 P C 1.101 178.415 177.300 0.023 0.000 1.153 365 P CA 1.809 64.898 63.100 -0.018 0.000 0.762 365 P CB 0.113 31.801 31.700 -0.020 0.000 0.743 366 G N 2.928 111.777 108.800 0.081 0.000 2.284 366 G HA2 -0.406 3.562 3.960 0.013 0.000 0.261 366 G HA3 -0.406 3.562 3.960 0.013 0.000 0.261 366 G C 0.890 175.913 174.900 0.204 0.000 0.997 366 G CA 0.346 45.551 45.100 0.175 0.000 0.621 366 G HN 0.511 nan 8.290 nan 0.000 0.534 367 F N 2.240 122.170 119.950 -0.034 0.000 2.126 367 F HA -0.103 4.432 4.527 0.012 0.000 0.299 367 F C 2.747 178.553 175.800 0.011 0.000 1.096 367 F CA 2.981 60.954 58.000 -0.046 0.000 1.255 367 F CB -0.365 38.553 39.000 -0.137 0.000 0.997 367 F HN 0.374 nan 8.300 nan 0.000 0.479 368 V N -1.604 118.359 119.914 0.083 0.000 2.407 368 V HA -0.263 3.864 4.120 0.013 0.000 0.248 368 V C 1.920 177.974 176.094 -0.066 0.000 1.055 368 V CA 2.007 64.296 62.300 -0.018 0.000 1.049 368 V CB -1.232 30.615 31.823 0.040 0.000 0.662 368 V HN 0.220 nan 8.190 nan 0.000 0.455 369 D N 0.858 121.254 120.400 -0.006 0.000 2.322 369 D HA -0.068 4.580 4.640 0.013 0.000 0.210 369 D C 1.038 177.270 176.300 -0.114 0.000 0.983 369 D CA 0.834 54.787 54.000 -0.078 0.000 0.902 369 D CB -0.336 40.358 40.800 -0.177 0.000 0.905 369 D HN 0.433 nan 8.370 nan 0.000 0.483 370 L N 0.954 122.109 121.223 -0.113 0.000 2.472 370 L HA 0.069 4.416 4.340 0.013 0.000 0.260 370 L C 1.317 178.071 176.870 -0.194 0.000 1.209 370 L CA -0.273 54.463 54.840 -0.173 0.000 0.817 370 L CB 0.459 42.323 42.059 -0.325 0.000 1.106 370 L HN 0.014 nan 8.230 nan 0.000 0.479 371 T N -1.129 113.315 114.554 -0.185 0.000 2.868 371 T HA 0.125 4.482 4.350 0.013 0.000 0.292 371 T C 0.910 175.527 174.700 -0.137 0.000 1.028 371 T CA -0.710 61.302 62.100 -0.145 0.000 1.059 371 T CB 1.179 69.959 68.868 -0.146 0.000 0.991 371 T HN 0.471 nan 8.240 nan 0.000 0.531 372 L N 1.032 122.207 121.223 -0.079 0.000 1.989 372 L HA -0.126 4.222 4.340 0.013 0.000 0.211 372 L C 2.673 179.536 176.870 -0.011 0.000 1.071 372 L CA 2.085 56.897 54.840 -0.048 0.000 0.749 372 L CB -1.171 40.878 42.059 -0.017 0.000 0.890 372 L HN 0.986 nan 8.230 nan 0.000 0.431 373 H N -0.378 118.634 119.070 -0.096 0.000 2.394 373 H HA -0.196 4.367 4.556 0.012 0.000 0.297 373 H C 1.554 176.823 175.328 -0.099 0.000 1.113 373 H CA 2.163 58.161 56.048 -0.083 0.000 1.277 373 H CB -0.082 29.615 29.762 -0.109 0.000 1.370 373 H HN 0.482 nan 8.280 nan 0.000 0.506 374 D N 0.147 120.562 120.400 0.026 0.000 2.234 374 D HA -0.076 4.572 4.640 0.013 0.000 0.205 374 D C 2.290 178.588 176.300 -0.004 0.000 0.962 374 D CA 0.477 54.410 54.000 -0.110 0.000 0.855 374 D CB 0.025 40.538 40.800 -0.479 0.000 0.951 374 D HN 0.603 nan 8.370 nan 0.000 0.500 375 Q N 0.310 120.039 119.800 -0.118 0.000 2.123 375 Q HA -0.042 4.305 4.340 0.013 0.000 0.199 375 Q C 2.393 178.510 176.000 0.195 0.000 0.966 375 Q CA 0.598 56.330 55.803 -0.119 0.000 0.845 375 Q CB 0.153 28.718 28.738 -0.288 0.000 0.907 375 Q HN 0.095 nan 8.270 nan 0.000 0.439 376 V N 0.653 120.627 119.914 0.100 0.000 2.295 376 V HA -0.300 3.828 4.120 0.013 0.000 0.246 376 V C 2.192 178.365 176.094 0.132 0.000 1.049 376 V CA 2.359 64.714 62.300 0.091 0.000 1.024 376 V CB -0.593 31.221 31.823 -0.015 0.000 0.648 376 V HN 0.425 nan 8.190 nan 0.000 0.447 377 H N -0.042 119.064 119.070 0.059 0.000 2.270 377 H HA -0.138 4.426 4.556 0.012 0.000 0.299 377 H C 2.098 177.552 175.328 0.209 0.000 1.077 377 H CA 2.164 58.288 56.048 0.127 0.000 1.294 377 H CB -0.419 29.477 29.762 0.223 0.000 1.371 377 H HN 0.281 nan 8.280 nan 0.000 0.491 378 L N -0.192 121.162 121.223 0.219 0.000 2.051 378 L HA -0.246 4.102 4.340 0.013 0.000 0.214 378 L C 2.573 179.526 176.870 0.139 0.000 1.076 378 L CA 1.503 56.447 54.840 0.172 0.000 0.758 378 L CB -0.498 41.791 42.059 0.383 0.000 0.890 378 L HN 0.349 nan 8.230 nan 0.000 0.433 379 L N -0.896 120.457 121.223 0.217 0.000 2.291 379 L HA -0.134 4.213 4.340 0.013 0.000 0.214 379 L C 2.326 179.354 176.870 0.264 0.000 1.120 379 L CA 0.741 55.715 54.840 0.225 0.000 0.799 379 L CB -0.311 41.880 42.059 0.220 0.000 0.925 379 L HN 0.298 nan 8.230 nan 0.000 0.446 380 E N -1.229 119.072 120.200 0.170 0.000 2.285 380 E HA -0.130 4.228 4.350 0.013 0.000 0.194 380 E C 2.089 178.839 176.600 0.251 0.000 0.997 380 E CA 0.701 57.237 56.400 0.228 0.000 0.845 380 E CB 0.073 29.806 29.700 0.054 0.000 0.782 380 E HN 0.496 nan 8.360 nan 0.000 0.491 381 C N -0.037 119.290 119.300 0.045 0.000 2.518 381 C HA 0.233 4.701 4.460 0.013 0.000 0.283 381 C C 2.408 177.463 174.990 0.110 0.000 1.351 381 C CA 0.601 59.635 59.018 0.026 0.000 1.745 381 C CB -0.043 27.605 27.740 -0.154 0.000 2.107 381 C HN 0.449 nan 8.230 nan 0.000 0.502 382 A N 0.711 123.591 122.820 0.099 0.000 2.308 382 A HA 0.094 4.421 4.320 0.013 0.000 0.217 382 A C 1.834 179.467 177.584 0.083 0.000 1.216 382 A CA 0.065 52.135 52.037 0.055 0.000 0.864 382 A CB -0.691 18.349 19.000 0.067 0.000 0.902 382 A HN 0.850 nan 8.150 nan 0.000 0.499 383 W N -0.282 121.077 121.300 0.099 0.000 2.321 383 W HA -0.215 4.453 4.660 0.014 0.000 0.306 383 W C 1.228 177.777 176.519 0.051 0.000 1.217 383 W CA 1.215 58.609 57.345 0.082 0.000 1.257 383 W CB -0.918 28.603 29.460 0.100 0.000 1.145 383 W HN 0.297 nan 8.180 nan 0.000 0.509 384 L N 0.992 121.745 121.223 -0.783 0.000 2.095 384 L HA -0.107 4.240 4.340 0.013 0.000 0.204 384 L C 2.808 179.490 176.870 -0.313 0.000 1.080 384 L CA 1.587 55.965 54.840 -0.769 0.000 0.759 384 L CB -0.390 40.918 42.059 -1.251 0.000 0.914 384 L HN -0.053 nan 8.230 nan 0.000 0.439 385 E N 0.265 120.309 120.200 -0.260 0.000 2.049 385 E HA -0.289 4.069 4.350 0.013 0.000 0.198 385 E C 2.157 178.721 176.600 -0.060 0.000 1.007 385 E CA 1.875 58.200 56.400 -0.125 0.000 0.809 385 E CB -0.159 29.494 29.700 -0.078 0.000 0.749 385 E HN 0.525 nan 8.360 nan 0.000 0.450 386 I N 0.983 121.535 120.570 -0.030 0.000 2.286 386 I HA -0.291 3.887 4.170 0.013 0.000 0.248 386 I C 2.396 178.491 176.117 -0.037 0.000 1.115 386 I CA 0.891 62.171 61.300 -0.034 0.000 1.392 386 I CB -0.228 37.764 38.000 -0.013 0.000 1.065 386 I HN 0.143 nan 8.210 nan 0.000 0.418 387 L N -0.311 120.913 121.223 0.002 0.000 2.046 387 L HA -0.251 4.097 4.340 0.013 0.000 0.208 387 L C 2.658 179.517 176.870 -0.018 0.000 1.077 387 L CA 1.583 56.435 54.840 0.021 0.000 0.747 387 L CB -0.358 41.759 42.059 0.096 0.000 0.896 387 L HN 0.290 nan 8.230 nan 0.000 0.432 388 M N -0.877 118.695 119.600 -0.046 0.000 2.132 388 M HA -0.236 4.251 4.480 0.013 0.000 0.263 388 M C 2.319 178.602 176.300 -0.030 0.000 1.065 388 M CA 1.670 56.924 55.300 -0.076 0.000 1.122 388 M CB -0.197 32.344 32.600 -0.098 0.000 1.365 388 M HN 0.215 nan 8.290 nan 0.000 0.411 389 I N -0.018 120.581 120.570 0.049 0.000 2.361 389 I HA -0.190 3.988 4.170 0.013 0.000 0.251 389 I C 2.101 178.417 176.117 0.332 0.000 1.133 389 I CA 1.339 62.763 61.300 0.207 0.000 1.413 389 I CB -0.292 37.854 38.000 0.244 0.000 1.073 389 I HN 0.295 nan 8.210 nan 0.000 0.424 390 G N 0.950 109.878 108.800 0.214 0.000 2.414 390 G HA2 -0.278 3.690 3.960 0.013 0.000 0.215 390 G HA3 -0.278 3.690 3.960 0.013 0.000 0.215 390 G C 1.521 176.450 174.900 0.048 0.000 1.188 390 G CA 0.758 45.989 45.100 0.218 0.000 0.783 390 G HN 0.384 nan 8.290 nan 0.000 0.537 391 L N 1.001 122.177 121.223 -0.078 0.000 2.013 391 L HA -0.064 4.283 4.340 0.013 0.000 0.212 391 L C 2.816 179.539 176.870 -0.246 0.000 1.073 391 L CA 1.686 56.374 54.840 -0.254 0.000 0.753 391 L CB -0.823 40.980 42.059 -0.427 0.000 0.890 391 L HN 0.075 nan 8.230 nan 0.000 0.432 392 V N -0.474 119.342 119.914 -0.163 0.000 2.332 392 V HA -0.317 3.810 4.120 0.013 0.000 0.248 392 V C 2.216 178.294 176.094 -0.027 0.000 1.055 392 V CA 2.223 64.430 62.300 -0.156 0.000 1.038 392 V CB -0.846 30.860 31.823 -0.194 0.000 0.651 392 V HN 0.814 nan 8.190 nan 0.000 0.450 393 W N 0.927 122.138 121.300 -0.148 0.000 2.436 393 W HA -0.102 4.564 4.660 0.011 0.000 0.284 393 W C 2.290 178.625 176.519 -0.306 0.000 1.225 393 W CA 1.028 58.194 57.345 -0.299 0.000 1.271 393 W CB -0.120 28.723 29.460 -1.028 0.000 1.114 393 W HN 0.199 nan 8.180 nan 0.000 0.559 394 R N 0.017 120.311 120.500 -0.343 0.000 2.200 394 R HA -0.013 4.335 4.340 0.013 0.000 0.208 394 R C 2.199 178.305 176.300 -0.323 0.000 1.033 394 R CA 1.265 57.133 56.100 -0.386 0.000 1.000 394 R CB -0.278 29.873 30.300 -0.249 0.000 0.906 394 R HN -0.011 nan 8.270 nan 0.000 0.462 395 S N 0.634 116.164 115.700 -0.283 0.000 2.501 395 S HA 0.043 4.521 4.470 0.013 0.000 0.220 395 S C 1.786 176.315 174.600 -0.119 0.000 0.997 395 S CA 0.236 58.313 58.200 -0.205 0.000 0.919 395 S CB 0.092 63.133 63.200 -0.264 0.000 0.778 395 S HN 0.181 nan 8.310 nan 0.000 0.523 396 M N 1.932 121.402 119.600 -0.216 0.000 2.345 396 M HA -0.268 4.219 4.480 0.013 0.000 0.253 396 M C 1.691 177.891 176.300 -0.167 0.000 1.068 396 M CA 1.910 57.083 55.300 -0.211 0.000 1.069 396 M CB -1.082 31.267 32.600 -0.419 0.000 1.292 396 M HN 0.528 nan 8.290 nan 0.000 0.430 397 E N -0.998 119.092 120.200 -0.184 0.000 2.370 397 E HA 0.059 4.417 4.350 0.013 0.000 0.194 397 E C -0.581 175.764 176.600 -0.426 0.000 1.057 397 E CA 0.002 56.241 56.400 -0.269 0.000 1.011 397 E CB -0.358 29.142 29.700 -0.332 0.000 1.132 397 E HN 0.567 nan 8.360 nan 0.000 0.450 398 H N 0.692 119.678 119.070 -0.140 0.000 2.348 398 H HA 0.305 4.869 4.556 0.012 0.000 0.232 398 H C -2.623 172.648 175.328 -0.095 0.000 1.419 398 H CA -2.261 53.723 56.048 -0.107 0.000 1.416 398 H CB 0.688 30.384 29.762 -0.110 0.000 1.510 398 H HN 0.168 nan 8.280 nan 0.000 0.507 399 P HA -0.099 nan 4.420 nan 0.000 0.261 399 P C 0.512 177.809 177.300 -0.005 0.000 1.173 399 P CA 0.679 63.761 63.100 -0.030 0.000 0.760 399 P CB 0.782 32.456 31.700 -0.043 0.000 0.783 400 V N 1.123 121.029 119.914 -0.012 0.000 1.951 400 V HA -0.250 3.877 4.120 0.013 0.000 0.110 400 V C 0.535 176.641 176.094 0.020 0.000 1.487 400 V CA 1.522 63.826 62.300 0.007 0.000 2.150 400 V CB -1.601 30.233 31.823 0.018 0.000 1.501 400 V HN 0.635 nan 8.190 nan 0.000 1.002 401 K N 0.037 120.443 120.400 0.010 0.000 2.281 401 K HA 0.833 5.161 4.320 0.013 0.000 0.242 401 K C -0.627 175.911 176.600 -0.104 0.000 0.971 401 K CA -0.667 55.619 56.287 -0.001 0.000 0.834 401 K CB 2.669 35.191 32.500 0.038 0.000 1.181 401 K HN 0.242 nan 8.250 nan 0.000 0.435 402 L N 2.614 123.737 121.223 -0.166 0.000 2.345 402 L HA 0.286 4.633 4.340 0.013 0.000 0.274 402 L C -0.405 176.261 176.870 -0.341 0.000 0.999 402 L CA -0.975 53.638 54.840 -0.377 0.000 0.849 402 L CB 1.273 42.957 42.059 -0.625 0.000 1.220 402 L HN 0.262 nan 8.230 nan 0.000 0.422 403 L N 3.502 124.483 121.223 -0.402 0.000 2.395 403 L HA 0.199 4.547 4.340 0.013 0.000 0.268 403 L C 0.584 177.270 176.870 -0.307 0.000 1.223 403 L CA 0.609 55.237 54.840 -0.353 0.000 1.093 403 L CB -0.426 41.340 42.059 -0.489 0.000 1.349 403 L HN 0.402 nan 8.230 nan 0.000 0.427 404 F N 2.361 122.188 119.950 -0.205 0.000 2.171 404 F HA 0.070 4.605 4.527 0.013 0.000 0.300 404 F C 1.467 177.174 175.800 -0.156 0.000 1.090 404 F CA 1.169 59.069 58.000 -0.166 0.000 1.293 404 F CB -0.100 38.817 39.000 -0.137 0.000 1.013 404 F HN 0.570 nan 8.300 nan 0.000 0.486 405 A N -1.790 121.042 122.820 0.019 0.000 2.606 405 A HA 0.512 4.840 4.320 0.013 0.000 0.293 405 A C -2.118 175.357 177.584 -0.181 0.000 1.082 405 A CA -1.111 50.858 52.037 -0.113 0.000 0.685 405 A CB 0.483 19.453 19.000 -0.050 0.000 1.284 405 A HN -0.160 nan 8.150 nan 0.000 0.408 406 P HA -0.114 nan 4.420 nan 0.000 0.221 406 P C 0.536 177.797 177.300 -0.066 0.000 1.145 406 P CA 1.700 64.627 63.100 -0.287 0.000 0.795 406 P CB 0.115 31.471 31.700 -0.574 0.000 0.775 407 N N -0.945 117.766 118.700 0.017 0.000 2.338 407 N HA 0.145 4.892 4.740 0.013 0.000 0.251 407 N C -0.348 175.244 175.510 0.137 0.000 1.199 407 N CA -0.178 52.972 53.050 0.167 0.000 0.879 407 N CB 0.041 38.739 38.487 0.352 0.000 1.159 407 N HN 0.020 nan 8.380 nan 0.000 0.514 408 L N 0.466 121.738 121.223 0.082 0.000 2.422 408 L HA 0.450 4.797 4.340 0.013 0.000 0.263 408 L C -2.006 174.924 176.870 0.100 0.000 1.372 408 L CA -0.612 54.296 54.840 0.114 0.000 0.857 408 L CB 0.875 42.990 42.059 0.094 0.000 1.024 408 L HN 0.071 nan 8.230 nan 0.000 0.507 409 L N 3.420 124.690 121.223 0.078 0.000 2.265 409 L HA 0.665 5.012 4.340 0.013 0.000 0.289 409 L C -1.203 175.736 176.870 0.115 0.000 1.033 409 L CA 0.003 54.862 54.840 0.030 0.000 0.814 409 L CB 1.063 43.092 42.059 -0.049 0.000 1.203 409 L HN 0.453 nan 8.230 nan 0.000 0.423 410 L N 4.685 126.007 121.223 0.165 0.000 2.334 410 L HA 0.573 4.921 4.340 0.013 0.000 0.276 410 L C -0.494 176.499 176.870 0.206 0.000 1.014 410 L CA -0.864 54.115 54.840 0.231 0.000 0.815 410 L CB 1.755 44.034 42.059 0.366 0.000 1.268 410 L HN 0.625 nan 8.230 nan 0.000 0.428 411 D N 1.674 122.200 120.400 0.211 0.000 2.326 411 D HA 0.192 4.839 4.640 0.013 0.000 0.248 411 D C 0.725 177.172 176.300 0.246 0.000 1.001 411 D CA -0.825 53.280 54.000 0.175 0.000 0.961 411 D CB 1.859 42.727 40.800 0.114 0.000 1.183 411 D HN 0.450 nan 8.370 nan 0.000 0.502 412 R N 0.572 121.198 120.500 0.210 0.000 2.159 412 R HA -0.262 4.086 4.340 0.013 0.000 0.249 412 R C 1.536 177.893 176.300 0.095 0.000 1.136 412 R CA 2.109 58.336 56.100 0.210 0.000 0.951 412 R CB -0.308 30.063 30.300 0.119 0.000 0.876 412 R HN 0.488 nan 8.270 nan 0.000 0.440 413 N N 0.650 119.389 118.700 0.065 0.000 2.060 413 N HA -0.231 4.516 4.740 0.013 0.000 0.195 413 N C 1.739 177.241 175.510 -0.013 0.000 1.028 413 N CA 1.878 54.941 53.050 0.021 0.000 0.861 413 N CB -0.364 38.145 38.487 0.037 0.000 1.029 413 N HN 0.510 nan 8.380 nan 0.000 0.428 414 Q N -0.260 119.556 119.800 0.027 0.000 2.364 414 Q HA -0.003 4.344 4.340 0.013 0.000 0.209 414 Q C 2.042 177.912 176.000 -0.216 0.000 0.977 414 Q CA 0.949 56.754 55.803 0.003 0.000 0.885 414 Q CB -0.188 28.623 28.738 0.122 0.000 0.941 414 Q HN 0.418 nan 8.270 nan 0.000 0.464 415 G N 1.237 109.780 108.800 -0.430 0.000 2.443 415 G HA2 -0.215 3.752 3.960 0.013 0.000 0.219 415 G HA3 -0.215 3.752 3.960 0.013 0.000 0.219 415 G C 1.175 175.758 174.900 -0.529 0.000 1.131 415 G CA 0.256 44.713 45.100 -1.071 0.000 0.775 415 G HN 0.218 nan 8.290 nan 0.000 0.547 416 K N -0.235 120.001 120.400 -0.272 0.000 2.362 416 K HA -0.016 4.312 4.320 0.013 0.000 0.200 416 K C 2.190 178.719 176.600 -0.119 0.000 1.046 416 K CA 0.482 56.677 56.287 -0.155 0.000 0.952 416 K CB -0.237 32.213 32.500 -0.083 0.000 0.753 416 K HN 0.296 nan 8.250 nan 0.000 0.466 417 C N 0.865 120.088 119.300 -0.129 0.000 2.419 417 C HA -0.006 4.461 4.460 0.013 0.000 0.283 417 C C 1.031 175.979 174.990 -0.071 0.000 1.373 417 C CA 0.081 59.057 59.018 -0.070 0.000 1.781 417 C CB -0.470 27.251 27.740 -0.032 0.000 1.886 417 C HN 0.045 nan 8.230 nan 0.000 0.520 418 V N 0.894 120.741 119.914 -0.111 0.000 2.487 418 V HA 0.221 4.349 4.120 0.013 0.000 0.298 418 V C -0.004 176.084 176.094 -0.009 0.000 1.028 418 V CA -0.671 61.601 62.300 -0.047 0.000 0.860 418 V CB 1.556 33.358 31.823 -0.035 0.000 0.991 418 V HN 0.303 nan 8.190 nan 0.000 0.427 419 E N 3.409 123.623 120.200 0.024 0.000 2.603 419 E HA 0.191 4.549 4.350 0.013 0.000 0.242 419 E C 1.268 177.934 176.600 0.110 0.000 1.083 419 E CA 1.151 57.573 56.400 0.037 0.000 0.950 419 E CB -0.134 29.577 29.700 0.019 0.000 0.952 419 E HN 1.140 nan 8.360 nan 0.000 0.498 420 G N 4.235 113.075 108.800 0.067 0.000 2.176 420 G HA2 -0.325 3.643 3.960 0.013 0.000 0.253 420 G HA3 -0.325 3.643 3.960 0.013 0.000 0.253 420 G C 0.582 175.486 174.900 0.006 0.000 0.979 420 G CA 0.454 45.611 45.100 0.096 0.000 0.641 420 G HN 0.601 nan 8.290 nan 0.000 0.530 421 M N 0.628 120.172 119.600 -0.093 0.000 2.388 421 M HA 0.396 4.884 4.480 0.013 0.000 0.265 421 M C 2.270 178.408 176.300 -0.269 0.000 1.088 421 M CA 2.055 57.172 55.300 -0.306 0.000 1.134 421 M CB -0.281 32.130 32.600 -0.316 0.000 1.384 421 M HN 0.539 nan 8.290 nan 0.000 0.447 422 V N 0.455 120.226 119.914 -0.239 0.000 2.343 422 V HA -0.260 3.867 4.120 0.013 0.000 0.247 422 V C 1.751 177.843 176.094 -0.003 0.000 1.051 422 V CA 2.383 64.576 62.300 -0.177 0.000 1.036 422 V CB -0.449 31.293 31.823 -0.135 0.000 0.654 422 V HN 0.573 nan 8.190 nan 0.000 0.451 423 E N 0.803 120.996 120.200 -0.012 0.000 2.049 423 E HA -0.249 4.108 4.350 0.013 0.000 0.198 423 E C 1.966 178.593 176.600 0.046 0.000 1.007 423 E CA 2.421 58.833 56.400 0.020 0.000 0.809 423 E CB -0.518 29.189 29.700 0.012 0.000 0.749 423 E HN 0.693 nan 8.360 nan 0.000 0.450 424 I N -0.058 120.532 120.570 0.033 0.000 2.361 424 I HA -0.235 3.942 4.170 0.013 0.000 0.251 424 I C 1.851 178.053 176.117 0.142 0.000 1.133 424 I CA 0.760 62.091 61.300 0.051 0.000 1.413 424 I CB -0.260 37.738 38.000 -0.004 0.000 1.073 424 I HN 0.021 nan 8.210 nan 0.000 0.424 425 F N 1.636 121.553 119.950 -0.055 0.000 2.102 425 F HA -0.240 4.294 4.527 0.012 0.000 0.298 425 F C 2.314 178.088 175.800 -0.044 0.000 1.105 425 F CA 1.532 59.514 58.000 -0.030 0.000 1.239 425 F CB -0.692 38.304 39.000 -0.006 0.000 0.991 425 F HN 0.123 nan 8.300 nan 0.000 0.474 426 D N -0.421 120.075 120.400 0.159 0.000 2.123 426 D HA -0.199 4.449 4.640 0.013 0.000 0.196 426 D C 2.438 178.742 176.300 0.006 0.000 0.992 426 D CA 1.327 55.366 54.000 0.064 0.000 0.833 426 D CB -0.367 40.464 40.800 0.052 0.000 0.954 426 D HN 0.268 nan 8.370 nan 0.000 0.455 427 M N -0.070 119.534 119.600 0.008 0.000 2.099 427 M HA -0.096 4.391 4.480 0.013 0.000 0.262 427 M C 2.388 178.636 176.300 -0.086 0.000 1.067 427 M CA 0.967 56.254 55.300 -0.022 0.000 1.124 427 M CB -0.241 32.366 32.600 0.011 0.000 1.353 427 M HN -0.011 nan 8.290 nan 0.000 0.410 428 L N 0.132 121.290 121.223 -0.108 0.000 2.012 428 L HA -0.245 4.103 4.340 0.013 0.000 0.210 428 L C 2.407 179.148 176.870 -0.216 0.000 1.073 428 L CA 1.291 56.014 54.840 -0.196 0.000 0.748 428 L CB -0.684 41.212 42.059 -0.271 0.000 0.891 428 L HN 0.338 nan 8.230 nan 0.000 0.431 429 L N -0.582 120.541 121.223 -0.167 0.000 2.046 429 L HA -0.205 4.143 4.340 0.013 0.000 0.208 429 L C 2.884 179.673 176.870 -0.135 0.000 1.077 429 L CA 1.157 55.911 54.840 -0.143 0.000 0.747 429 L CB -0.729 41.284 42.059 -0.077 0.000 0.896 429 L HN 0.254 nan 8.230 nan 0.000 0.432 430 A N -0.396 122.352 122.820 -0.119 0.000 1.940 430 A HA -0.212 4.116 4.320 0.013 0.000 0.219 430 A C 2.342 179.815 177.584 -0.185 0.000 1.176 430 A CA 2.419 54.380 52.037 -0.125 0.000 0.631 430 A CB -0.881 18.053 19.000 -0.110 0.000 0.814 430 A HN 0.418 nan 8.150 nan 0.000 0.446 431 T N -0.839 113.564 114.554 -0.251 0.000 2.857 431 T HA -0.093 4.265 4.350 0.013 0.000 0.266 431 T C 2.241 176.657 174.700 -0.473 0.000 1.048 431 T CA 1.431 63.294 62.100 -0.395 0.000 1.139 431 T CB -0.292 68.308 68.868 -0.446 0.000 0.874 431 T HN 0.524 nan 8.240 nan 0.000 0.455 432 S N 1.217 116.715 115.700 -0.336 0.000 2.353 432 S HA -0.151 4.327 4.470 0.013 0.000 0.222 432 S C 2.352 176.875 174.600 -0.128 0.000 1.035 432 S CA 1.800 59.855 58.200 -0.241 0.000 1.025 432 S CB -0.583 62.501 63.200 -0.194 0.000 0.902 432 S HN 0.452 nan 8.310 nan 0.000 0.440 433 S N 1.068 116.698 115.700 -0.115 0.000 2.399 433 S HA -0.076 4.401 4.470 0.013 0.000 0.231 433 S C 1.888 176.471 174.600 -0.028 0.000 1.022 433 S CA 1.361 59.523 58.200 -0.063 0.000 0.983 433 S CB -0.454 62.707 63.200 -0.064 0.000 0.803 433 S HN 0.488 nan 8.310 nan 0.000 0.480 434 R N 1.142 121.606 120.500 -0.060 0.000 2.075 434 R HA 0.028 4.375 4.340 0.013 0.000 0.232 434 R C 1.647 178.061 176.300 0.191 0.000 1.126 434 R CA 1.421 57.526 56.100 0.007 0.000 0.963 434 R CB -0.899 29.357 30.300 -0.075 0.000 0.858 434 R HN 0.306 nan 8.270 nan 0.000 0.435 435 F N 0.593 120.537 119.950 -0.009 0.000 2.146 435 F HA 0.034 4.567 4.527 0.011 0.000 0.298 435 F C 2.374 178.174 175.800 0.001 0.000 1.096 435 F CA 1.397 59.413 58.000 0.026 0.000 1.275 435 F CB -0.906 38.129 39.000 0.058 0.000 1.008 435 F HN 0.132 nan 8.300 nan 0.000 0.480 436 R N 0.154 120.748 120.500 0.158 0.000 2.075 436 R HA -0.173 4.175 4.340 0.013 0.000 0.232 436 R C 2.316 178.638 176.300 0.037 0.000 1.126 436 R CA 1.262 57.389 56.100 0.044 0.000 0.963 436 R CB -0.408 29.882 30.300 -0.017 0.000 0.858 436 R HN 0.218 nan 8.270 nan 0.000 0.435 437 M N -0.152 119.474 119.600 0.044 0.000 2.195 437 M HA -0.186 4.302 4.480 0.013 0.000 0.260 437 M C 1.419 177.743 176.300 0.040 0.000 1.066 437 M CA 1.697 57.014 55.300 0.029 0.000 1.089 437 M CB 0.154 32.770 32.600 0.026 0.000 1.377 437 M HN 0.285 nan 8.290 nan 0.000 0.411 438 M N -0.908 118.735 119.600 0.072 0.000 2.428 438 M HA 0.059 4.546 4.480 0.013 0.000 0.239 438 M C 0.369 176.692 176.300 0.039 0.000 1.121 438 M CA -0.046 55.290 55.300 0.060 0.000 1.019 438 M CB 0.005 32.660 32.600 0.091 0.000 1.485 438 M HN 0.288 nan 8.290 nan 0.000 0.484 439 N N 2.245 120.968 118.700 0.038 0.000 2.705 439 N HA -0.183 4.564 4.740 0.013 0.000 0.255 439 N C -0.813 174.716 175.510 0.033 0.000 1.008 439 N CA 0.125 53.188 53.050 0.022 0.000 0.742 439 N CB -1.011 37.480 38.487 0.007 0.000 0.906 439 N HN 0.298 nan 8.380 nan 0.000 0.541 440 L N 0.713 121.962 121.223 0.044 0.000 2.559 440 L HA 0.127 4.475 4.340 0.013 0.000 0.274 440 L C 0.488 177.458 176.870 0.167 0.000 1.205 440 L CA 0.669 55.526 54.840 0.029 0.000 0.907 440 L CB 0.493 42.482 42.059 -0.116 0.000 1.153 440 L HN 0.251 nan 8.230 nan 0.000 0.490 441 Q N 3.454 123.308 119.800 0.090 0.000 2.260 441 Q HA 0.269 4.617 4.340 0.013 0.000 0.238 441 Q C 1.063 177.117 176.000 0.089 0.000 0.948 441 Q CA 0.481 56.363 55.803 0.131 0.000 0.895 441 Q CB 1.179 29.940 28.738 0.039 0.000 1.218 441 Q HN 0.892 nan 8.270 nan 0.000 0.470 442 G N 1.344 110.241 108.800 0.163 0.000 2.422 442 G HA2 -0.272 3.695 3.960 0.013 0.000 0.218 442 G HA3 -0.272 3.695 3.960 0.013 0.000 0.218 442 G C 1.031 175.845 174.900 -0.144 0.000 1.146 442 G CA 0.703 45.729 45.100 -0.122 0.000 0.769 442 G HN 0.549 nan 8.290 nan 0.000 0.547 443 E N 0.765 120.930 120.200 -0.058 0.000 2.097 443 E HA -0.099 4.259 4.350 0.013 0.000 0.196 443 E C 2.447 178.981 176.600 -0.110 0.000 1.000 443 E CA 1.419 57.777 56.400 -0.071 0.000 0.804 443 E CB -0.155 29.514 29.700 -0.051 0.000 0.740 443 E HN 0.637 nan 8.360 nan 0.000 0.454 444 E N -0.458 119.674 120.200 -0.112 0.000 2.072 444 E HA -0.149 4.209 4.350 0.013 0.000 0.190 444 E C 1.856 178.335 176.600 -0.203 0.000 0.982 444 E CA 0.716 57.039 56.400 -0.130 0.000 0.803 444 E CB -0.258 29.377 29.700 -0.109 0.000 0.755 444 E HN 0.216 nan 8.360 nan 0.000 0.453 445 F N 2.218 121.890 119.950 -0.463 0.000 2.120 445 F HA -0.254 4.280 4.527 0.012 0.000 0.300 445 F C 2.177 177.716 175.800 -0.435 0.000 1.095 445 F CA 1.660 59.276 58.000 -0.639 0.000 1.249 445 F CB -0.488 37.669 39.000 -1.405 0.000 0.995 445 F HN -0.083 nan 8.300 nan 0.000 0.480 446 V N -2.108 117.442 119.914 -0.607 0.000 2.515 446 V HA -0.228 3.899 4.120 0.013 0.000 0.250 446 V C 2.427 178.338 176.094 -0.305 0.000 1.058 446 V CA 1.539 63.533 62.300 -0.509 0.000 1.064 446 V CB -1.891 29.800 31.823 -0.220 0.000 0.675 446 V HN 0.500 nan 8.190 nan 0.000 0.461 447 C N 0.360 119.522 119.300 -0.230 0.000 2.473 447 C HA 0.013 4.481 4.460 0.013 0.000 0.279 447 C C 2.742 177.647 174.990 -0.143 0.000 1.250 447 C CA 1.221 60.157 59.018 -0.136 0.000 1.713 447 C CB -1.164 26.519 27.740 -0.095 0.000 2.066 447 C HN 0.589 nan 8.230 nan 0.000 0.474 448 L N 0.953 122.070 121.223 -0.176 0.000 2.034 448 L HA -0.290 4.057 4.340 0.013 0.000 0.217 448 L C 2.620 179.412 176.870 -0.131 0.000 1.077 448 L CA 2.099 56.863 54.840 -0.125 0.000 0.769 448 L CB -0.739 41.256 42.059 -0.107 0.000 0.890 448 L HN 0.443 nan 8.230 nan 0.000 0.435 449 K N -0.313 119.918 120.400 -0.282 0.000 2.057 449 K HA -0.151 4.176 4.320 0.013 0.000 0.207 449 K C 2.236 178.867 176.600 0.052 0.000 1.049 449 K CA 1.651 57.813 56.287 -0.207 0.000 0.931 449 K CB 0.010 32.200 32.500 -0.516 0.000 0.714 449 K HN 0.138 nan 8.250 nan 0.000 0.440 450 S N 0.928 116.667 115.700 0.065 0.000 2.399 450 S HA -0.108 4.370 4.470 0.013 0.000 0.231 450 S C 1.823 176.424 174.600 0.002 0.000 1.022 450 S CA 1.239 59.476 58.200 0.061 0.000 0.983 450 S CB -0.226 62.960 63.200 -0.024 0.000 0.803 450 S HN 0.273 nan 8.310 nan 0.000 0.480 451 I N 1.160 121.721 120.570 -0.014 0.000 2.202 451 I HA -0.173 4.004 4.170 0.013 0.000 0.242 451 I C 2.014 178.126 176.117 -0.008 0.000 1.091 451 I CA 1.146 62.436 61.300 -0.017 0.000 1.368 451 I CB -0.368 37.624 38.000 -0.013 0.000 1.058 451 I HN 0.245 nan 8.210 nan 0.000 0.410 452 I N 0.246 120.821 120.570 0.008 0.000 2.163 452 I HA -0.321 3.857 4.170 0.013 0.000 0.243 452 I C 2.553 178.685 176.117 0.024 0.000 1.085 452 I CA 1.286 62.595 61.300 0.015 0.000 1.347 452 I CB -0.351 37.663 38.000 0.023 0.000 1.044 452 I HN 0.253 nan 8.210 nan 0.000 0.408 453 L N 0.655 121.916 121.223 0.064 0.000 2.042 453 L HA -0.209 4.139 4.340 0.013 0.000 0.210 453 L C 2.193 179.092 176.870 0.048 0.000 1.076 453 L CA 1.964 56.846 54.840 0.071 0.000 0.749 453 L CB -0.335 41.744 42.059 0.034 0.000 0.893 453 L HN 0.153 nan 8.230 nan 0.000 0.432 454 L N -1.113 120.114 121.223 0.007 0.000 2.202 454 L HA -0.005 4.343 4.340 0.013 0.000 0.205 454 L C 2.026 178.814 176.870 -0.136 0.000 1.083 454 L CA 1.087 55.911 54.840 -0.026 0.000 0.790 454 L CB -0.519 41.509 42.059 -0.051 0.000 0.942 454 L HN 0.335 nan 8.230 nan 0.000 0.452 455 N N -0.725 117.896 118.700 -0.132 0.000 2.422 455 N HA -0.065 4.683 4.740 0.013 0.000 0.181 455 N C 1.690 177.064 175.510 -0.226 0.000 1.080 455 N CA 0.518 53.441 53.050 -0.212 0.000 0.893 455 N CB 0.296 38.717 38.487 -0.109 0.000 0.973 455 N HN 0.018 nan 8.380 nan 0.000 0.456 456 S N -1.401 114.215 115.700 -0.140 0.000 2.348 456 S HA 0.086 4.564 4.470 0.013 0.000 0.219 456 S C 1.633 176.143 174.600 -0.150 0.000 1.033 456 S CA 1.088 59.223 58.200 -0.108 0.000 0.974 456 S CB -0.360 62.812 63.200 -0.046 0.000 0.868 456 S HN 0.549 nan 8.310 nan 0.000 0.459 457 G N 0.329 109.021 108.800 -0.179 0.000 3.088 457 G HA2 0.087 4.055 3.960 0.013 0.000 0.217 457 G HA3 0.087 4.055 3.960 0.013 0.000 0.217 457 G C 1.204 175.878 174.900 -0.376 0.000 1.159 457 G CA 0.063 45.054 45.100 -0.182 0.000 0.760 457 G HN 0.339 nan 8.290 nan 0.000 0.550 458 V N 0.360 119.865 119.914 -0.681 0.000 2.392 458 V HA -0.170 3.957 4.120 0.013 0.000 0.249 458 V C 1.826 177.389 176.094 -0.885 0.000 1.059 458 V CA 1.436 63.020 62.300 -1.192 0.000 1.051 458 V CB -0.392 30.851 31.823 -0.966 0.000 0.658 458 V HN 0.490 nan 8.190 nan 0.000 0.455 459 Y N 0.282 120.405 120.300 -0.295 0.000 2.470 459 Y HA 0.237 4.794 4.550 0.012 0.000 0.302 459 Y C 1.981 177.848 175.900 -0.055 0.000 1.194 459 Y CA 0.488 58.510 58.100 -0.129 0.000 1.271 459 Y CB -0.736 37.700 38.460 -0.039 0.000 1.092 459 Y HN 0.288 nan 8.280 nan 0.000 0.513 460 T N -1.496 113.093 114.554 0.058 0.000 2.975 460 T HA 0.132 4.490 4.350 0.013 0.000 0.257 460 T C 0.447 175.184 174.700 0.063 0.000 1.003 460 T CA -0.214 61.974 62.100 0.146 0.000 0.932 460 T CB 0.047 69.103 68.868 0.312 0.000 1.087 460 T HN -0.171 nan 8.240 nan 0.000 0.512 470 E N 0.953 121.186 120.200 0.054 0.000 2.268 470 E HA -0.203 4.155 4.350 0.013 0.000 0.195 470 E C 1.440 178.085 176.600 0.075 0.000 0.995 470 E CA 1.081 57.512 56.400 0.052 0.000 0.836 470 E CB 0.342 30.047 29.700 0.008 0.000 0.763 470 E HN 0.297 nan 8.360 nan 0.000 0.491 471 E N 1.304 121.545 120.200 0.069 0.000 2.076 471 E HA -0.085 4.273 4.350 0.013 0.000 0.190 471 E C 1.689 178.423 176.600 0.223 0.000 0.979 471 E CA 1.007 57.460 56.400 0.088 0.000 0.807 471 E CB 0.184 29.840 29.700 -0.074 0.000 0.761 471 E HN 0.022 nan 8.360 nan 0.000 0.454 472 K N 0.395 120.950 120.400 0.259 0.000 2.097 472 K HA -0.134 4.194 4.320 0.013 0.000 0.206 472 K C 1.654 178.326 176.600 0.119 0.000 1.049 472 K CA 1.323 57.723 56.287 0.189 0.000 0.933 472 K CB -0.126 32.531 32.500 0.262 0.000 0.717 472 K HN 0.141 nan 8.250 nan 0.000 0.442 473 D N 0.007 120.529 120.400 0.203 0.000 2.123 473 D HA -0.189 4.459 4.640 0.013 0.000 0.196 473 D C 1.796 178.217 176.300 0.201 0.000 0.992 473 D CA 1.135 55.266 54.000 0.217 0.000 0.833 473 D CB -0.274 40.620 40.800 0.157 0.000 0.954 473 D HN 0.372 nan 8.370 nan 0.000 0.455 474 H N 0.289 119.393 119.070 0.056 0.000 2.293 474 H HA -0.055 4.509 4.556 0.013 0.000 0.300 474 H C 2.417 177.755 175.328 0.017 0.000 1.082 474 H CA 0.936 57.003 56.048 0.031 0.000 1.308 474 H CB -0.134 29.633 29.762 0.008 0.000 1.375 474 H HN 0.073 nan 8.280 nan 0.000 0.495 475 I N 0.335 120.828 120.570 -0.127 0.000 2.315 475 I HA -0.329 3.848 4.170 0.013 0.000 0.251 475 I C 2.072 178.063 176.117 -0.209 0.000 1.125 475 I CA 1.638 62.785 61.300 -0.256 0.000 1.392 475 I CB -0.378 37.467 38.000 -0.259 0.000 1.065 475 I HN 0.440 nan 8.210 nan 0.000 0.424 476 H N -0.184 118.888 119.070 0.003 0.000 2.403 476 H HA 0.028 4.591 4.556 0.013 0.000 0.298 476 H C 2.384 177.719 175.328 0.012 0.000 1.059 476 H CA 0.596 56.656 56.048 0.020 0.000 1.363 476 H CB 0.162 29.962 29.762 0.064 0.000 1.410 476 H HN 0.181 nan 8.280 nan 0.000 0.528 477 R N 0.288 120.870 120.500 0.137 0.000 2.081 477 R HA -0.100 4.248 4.340 0.013 0.000 0.235 477 R C 2.204 178.529 176.300 0.042 0.000 1.131 477 R CA 1.366 57.524 56.100 0.096 0.000 0.960 477 R CB -0.395 29.979 30.300 0.124 0.000 0.856 477 R HN 0.162 nan 8.270 nan 0.000 0.436 478 V N 1.836 121.731 119.914 -0.032 0.000 2.270 478 V HA -0.200 3.927 4.120 0.013 0.000 0.245 478 V C 2.415 178.490 176.094 -0.032 0.000 1.043 478 V CA 1.556 63.814 62.300 -0.070 0.000 1.014 478 V CB -0.514 31.187 31.823 -0.204 0.000 0.645 478 V HN 0.262 nan 8.190 nan 0.000 0.447 479 L N 0.037 121.245 121.223 -0.024 0.000 2.189 479 L HA -0.229 4.119 4.340 0.013 0.000 0.214 479 L C 2.286 179.174 176.870 0.029 0.000 1.097 479 L CA 1.383 56.227 54.840 0.006 0.000 0.764 479 L CB -0.672 41.409 42.059 0.038 0.000 0.900 479 L HN 0.409 nan 8.230 nan 0.000 0.436 480 D N -0.325 120.099 120.400 0.041 0.000 2.149 480 D HA -0.125 4.522 4.640 0.013 0.000 0.201 480 D C 2.222 178.537 176.300 0.025 0.000 0.972 480 D CA 0.822 54.844 54.000 0.038 0.000 0.835 480 D CB 0.073 40.899 40.800 0.044 0.000 0.966 480 D HN 0.088 nan 8.370 nan 0.000 0.476 481 K N 0.753 121.164 120.400 0.018 0.000 2.097 481 K HA 0.002 4.330 4.320 0.013 0.000 0.205 481 K C 2.196 178.803 176.600 0.012 0.000 1.050 481 K CA 0.284 56.580 56.287 0.014 0.000 0.938 481 K CB -0.316 32.190 32.500 0.011 0.000 0.718 481 K HN 0.281 nan 8.250 nan 0.000 0.442 482 I N 0.701 121.274 120.570 0.005 0.000 2.614 482 I HA -0.185 3.992 4.170 0.013 0.000 0.258 482 I C 1.637 177.760 176.117 0.010 0.000 1.189 482 I CA 0.947 62.247 61.300 0.000 0.000 1.462 482 I CB -0.182 37.809 38.000 -0.015 0.000 1.092 482 I HN 0.064 nan 8.210 nan 0.000 0.442 483 T N -0.479 114.086 114.554 0.019 0.000 3.009 483 T HA -0.058 4.299 4.350 0.013 0.000 0.258 483 T C 1.434 176.155 174.700 0.035 0.000 1.063 483 T CA 0.754 62.870 62.100 0.026 0.000 1.139 483 T CB -0.072 68.814 68.868 0.031 0.000 0.890 483 T HN 0.266 nan 8.240 nan 0.000 0.471 484 D N 1.425 121.844 120.400 0.032 0.000 2.097 484 D HA -0.050 4.598 4.640 0.013 0.000 0.197 484 D C 2.217 178.555 176.300 0.064 0.000 0.984 484 D CA 1.179 55.200 54.000 0.035 0.000 0.826 484 D CB -0.548 40.260 40.800 0.014 0.000 0.973 484 D HN 0.267 nan 8.370 nan 0.000 0.460 485 T N 1.412 116.003 114.554 0.061 0.000 2.833 485 T HA -0.075 4.282 4.350 0.013 0.000 0.269 485 T C 2.103 176.855 174.700 0.087 0.000 1.054 485 T CA 0.379 62.539 62.100 0.100 0.000 1.135 485 T CB -0.174 68.732 68.868 0.062 0.000 0.869 485 T HN 0.104 nan 8.240 nan 0.000 0.466 486 L N 0.257 121.507 121.223 0.046 0.000 2.072 486 L HA -0.030 4.318 4.340 0.013 0.000 0.205 486 L C 2.302 179.194 176.870 0.036 0.000 1.079 486 L CA 0.847 55.699 54.840 0.021 0.000 0.752 486 L CB -0.235 41.829 42.059 0.008 0.000 0.906 486 L HN 0.219 nan 8.230 nan 0.000 0.436 487 I N -0.539 120.067 120.570 0.060 0.000 2.226 487 I HA -0.355 3.823 4.170 0.013 0.000 0.245 487 I C 2.406 178.584 176.117 0.102 0.000 1.100 487 I CA 1.544 62.884 61.300 0.068 0.000 1.374 487 I CB -1.318 36.723 38.000 0.069 0.000 1.057 487 I HN 0.457 nan 8.210 nan 0.000 0.413 488 H N 1.039 120.110 119.070 0.003 0.000 2.319 488 H HA -0.173 4.390 4.556 0.012 0.000 0.299 488 H C 2.415 177.742 175.328 -0.002 0.000 1.092 488 H CA 1.499 57.548 56.048 0.001 0.000 1.302 488 H CB 0.138 29.901 29.762 0.001 0.000 1.373 488 H HN 0.212 nan 8.280 nan 0.000 0.497 489 L N 0.207 121.369 121.223 -0.101 0.000 2.079 489 L HA -0.248 4.099 4.340 0.013 0.000 0.210 489 L C 2.803 179.612 176.870 -0.101 0.000 1.081 489 L CA 1.276 56.012 54.840 -0.173 0.000 0.752 489 L CB -0.302 41.698 42.059 -0.099 0.000 0.896 489 L HN 0.436 nan 8.230 nan 0.000 0.433 490 M N -1.031 118.544 119.600 -0.041 0.000 2.236 490 M HA -0.076 4.412 4.480 0.013 0.000 0.266 490 M C 2.548 178.838 176.300 -0.016 0.000 1.070 490 M CA 1.417 56.702 55.300 -0.025 0.000 1.137 490 M CB -0.476 32.118 32.600 -0.010 0.000 1.378 490 M HN 0.268 nan 8.290 nan 0.000 0.426 491 A N 1.114 123.939 122.820 0.009 0.000 1.877 491 A HA -0.156 4.172 4.320 0.013 0.000 0.216 491 A C 2.147 179.736 177.584 0.008 0.000 1.186 491 A CA 1.614 53.669 52.037 0.031 0.000 0.620 491 A CB -0.562 18.494 19.000 0.093 0.000 0.822 491 A HN 0.395 nan 8.150 nan 0.000 0.443 492 K N -0.337 120.045 120.400 -0.029 0.000 2.360 492 K HA -0.020 4.308 4.320 0.013 0.000 0.201 492 K C 1.667 178.243 176.600 -0.040 0.000 1.046 492 K CA 0.834 57.092 56.287 -0.047 0.000 0.945 492 K CB -0.236 32.186 32.500 -0.130 0.000 0.750 492 K HN 0.453 nan 8.250 nan 0.000 0.464 493 A N 0.332 123.128 122.820 -0.040 0.000 2.259 493 A HA 0.201 4.529 4.320 0.013 0.000 0.208 493 A C 1.344 178.917 177.584 -0.019 0.000 1.201 493 A CA 0.767 52.786 52.037 -0.030 0.000 0.824 493 A CB -0.294 18.687 19.000 -0.031 0.000 0.838 493 A HN 0.398 nan 8.150 nan 0.000 0.485 494 G N -1.537 107.255 108.800 -0.014 0.000 2.179 494 G HA2 -0.216 3.751 3.960 0.013 0.000 0.260 494 G HA3 -0.216 3.751 3.960 0.013 0.000 0.260 494 G C 0.062 174.955 174.900 -0.011 0.000 0.977 494 G CA 0.304 45.399 45.100 -0.009 0.000 0.641 494 G HN 0.383 nan 8.290 nan 0.000 0.533 495 L N 1.694 122.908 121.223 -0.016 0.000 2.479 495 L HA 0.502 4.849 4.340 0.013 0.000 0.270 495 L C 1.625 178.481 176.870 -0.023 0.000 1.236 495 L CA 0.982 55.807 54.840 -0.024 0.000 0.823 495 L CB 0.079 42.118 42.059 -0.033 0.000 1.098 495 L HN 0.464 nan 8.230 nan 0.000 0.500 496 T N -1.914 112.619 114.554 -0.035 0.000 2.902 496 T HA 0.386 4.743 4.350 0.013 0.000 0.280 496 T C 1.312 175.983 174.700 -0.050 0.000 0.992 496 T CA -0.773 61.308 62.100 -0.030 0.000 1.015 496 T CB 0.584 69.434 68.868 -0.030 0.000 1.044 496 T HN 0.446 nan 8.240 nan 0.000 0.520 497 L N 0.452 121.661 121.223 -0.023 0.000 2.013 497 L HA -0.198 4.149 4.340 0.013 0.000 0.212 497 L C 3.222 180.016 176.870 -0.127 0.000 1.073 497 L CA 2.010 56.848 54.840 -0.004 0.000 0.753 497 L CB -0.517 41.579 42.059 0.062 0.000 0.890 497 L HN 0.907 nan 8.230 nan 0.000 0.432 498 Q N -0.366 119.334 119.800 -0.166 0.000 2.096 498 Q HA -0.291 4.056 4.340 0.013 0.000 0.204 498 Q C 2.127 177.731 176.000 -0.660 0.000 0.982 498 Q CA 1.894 57.422 55.803 -0.458 0.000 0.850 498 Q CB -0.023 28.650 28.738 -0.109 0.000 0.901 498 Q HN 0.570 nan 8.270 nan 0.000 0.422 499 Q N -0.434 119.187 119.800 -0.298 0.000 2.224 499 Q HA -0.164 4.183 4.340 0.013 0.000 0.203 499 Q C 2.086 177.975 176.000 -0.184 0.000 0.970 499 Q CA 1.241 56.925 55.803 -0.198 0.000 0.865 499 Q CB 0.124 28.802 28.738 -0.101 0.000 0.922 499 Q HN 0.498 nan 8.270 nan 0.000 0.445 500 Q N -0.274 119.416 119.800 -0.183 0.000 1.994 500 Q HA -0.189 4.158 4.340 0.013 0.000 0.198 500 Q C 1.968 177.942 176.000 -0.043 0.000 0.976 500 Q CA 1.663 57.417 55.803 -0.081 0.000 0.828 500 Q CB -0.149 28.574 28.738 -0.025 0.000 0.894 500 Q HN 0.663 nan 8.270 nan 0.000 0.432 501 H N -0.555 118.525 119.070 0.017 0.000 2.495 501 H HA 0.001 4.560 4.556 0.004 0.000 0.287 501 H C 1.734 177.074 175.328 0.019 0.000 1.033 501 H CA 1.252 57.311 56.048 0.018 0.000 1.307 501 H CB -0.218 29.554 29.762 0.016 0.000 1.401 501 H HN 0.197 nan 8.280 nan 0.000 0.555 502 Q N 0.400 120.116 119.800 -0.140 0.000 2.083 502 Q HA -0.067 4.281 4.340 0.013 0.000 0.198 502 Q C 2.529 178.544 176.000 0.025 0.000 0.969 502 Q CA 1.157 56.961 55.803 0.001 0.000 0.838 502 Q CB 0.064 28.724 28.738 -0.130 0.000 0.900 502 Q HN 0.511 nan 8.270 nan 0.000 0.436 503 R N -0.050 120.442 120.500 -0.013 0.000 2.073 503 R HA -0.129 4.219 4.340 0.013 0.000 0.229 503 R C 2.236 178.556 176.300 0.034 0.000 1.120 503 R CA 1.019 57.125 56.100 0.009 0.000 0.967 503 R CB -0.263 30.030 30.300 -0.010 0.000 0.862 503 R HN 0.305 nan 8.270 nan 0.000 0.436 504 L N 0.814 122.063 121.223 0.043 0.000 2.127 504 L HA -0.081 4.267 4.340 0.013 0.000 0.211 504 L C 2.075 178.985 176.870 0.067 0.000 1.089 504 L CA 2.122 56.994 54.840 0.054 0.000 0.757 504 L CB -0.562 41.538 42.059 0.068 0.000 0.899 504 L HN 0.222 nan 8.230 nan 0.000 0.434 505 A N -1.167 121.703 122.820 0.084 0.000 1.897 505 A HA -0.173 4.154 4.320 0.013 0.000 0.215 505 A C 2.150 179.783 177.584 0.082 0.000 1.181 505 A CA 1.337 53.424 52.037 0.083 0.000 0.620 505 A CB -0.461 18.597 19.000 0.097 0.000 0.821 505 A HN 0.626 nan 8.150 nan 0.000 0.443 506 Q N -0.124 119.724 119.800 0.080 0.000 2.061 506 Q HA -0.137 4.211 4.340 0.013 0.000 0.204 506 Q C 2.063 178.131 176.000 0.114 0.000 0.984 506 Q CA 1.632 57.489 55.803 0.089 0.000 0.846 506 Q CB -0.417 28.366 28.738 0.074 0.000 0.902 506 Q HN 0.659 nan 8.270 nan 0.000 0.421 507 L N 0.289 121.570 121.223 0.096 0.000 2.046 507 L HA -0.200 4.148 4.340 0.013 0.000 0.208 507 L C 2.313 179.258 176.870 0.126 0.000 1.077 507 L CA 0.959 55.864 54.840 0.108 0.000 0.747 507 L CB -0.454 41.631 42.059 0.042 0.000 0.896 507 L HN 0.274 nan 8.230 nan 0.000 0.432 508 L N -0.667 120.613 121.223 0.095 0.000 2.109 508 L HA -0.181 4.167 4.340 0.013 0.000 0.207 508 L C 2.452 179.382 176.870 0.100 0.000 1.086 508 L CA 0.885 55.777 54.840 0.087 0.000 0.760 508 L CB -0.416 41.683 42.059 0.065 0.000 0.910 508 L HN 0.268 nan 8.230 nan 0.000 0.437 509 L N -0.292 120.997 121.223 0.110 0.000 2.265 509 L HA -0.194 4.153 4.340 0.013 0.000 0.215 509 L C 2.368 179.354 176.870 0.193 0.000 1.117 509 L CA 1.082 55.992 54.840 0.116 0.000 0.782 509 L CB -0.252 41.880 42.059 0.122 0.000 0.914 509 L HN 0.266 nan 8.230 nan 0.000 0.441 510 I N -0.510 120.204 120.570 0.240 0.000 2.617 510 I HA -0.233 3.945 4.170 0.013 0.000 0.256 510 I C 2.084 178.353 176.117 0.253 0.000 1.167 510 I CA 0.813 62.308 61.300 0.325 0.000 1.469 510 I CB -0.014 38.169 38.000 0.306 0.000 1.098 510 I HN 0.229 nan 8.210 nan 0.000 0.436 511 L N -0.384 120.943 121.223 0.172 0.000 2.450 511 L HA -0.158 4.190 4.340 0.013 0.000 0.224 511 L C 2.515 179.427 176.870 0.070 0.000 1.149 511 L CA 0.663 55.573 54.840 0.116 0.000 0.816 511 L CB -0.555 41.555 42.059 0.085 0.000 0.932 511 L HN 0.186 nan 8.230 nan 0.000 0.449 512 S N -0.749 114.972 115.700 0.036 0.000 2.395 512 S HA -0.123 4.355 4.470 0.013 0.000 0.225 512 S C 1.839 176.370 174.600 -0.116 0.000 1.027 512 S CA 0.814 58.967 58.200 -0.078 0.000 0.965 512 S CB -0.091 62.998 63.200 -0.186 0.000 0.812 512 S HN 0.538 nan 8.310 nan 0.000 0.482 513 H N 0.673 119.771 119.070 0.046 0.000 2.436 513 H HA 0.257 4.819 4.556 0.011 0.000 0.294 513 H C 1.887 177.249 175.328 0.055 0.000 1.048 513 H CA 1.266 57.352 56.048 0.064 0.000 1.353 513 H CB -0.103 29.674 29.762 0.024 0.000 1.414 513 H HN 0.337 nan 8.280 nan 0.000 0.536 514 I N 0.527 121.179 120.570 0.137 0.000 2.454 514 I HA -0.225 3.953 4.170 0.013 0.000 0.254 514 I C 2.470 178.598 176.117 0.019 0.000 1.156 514 I CA 0.988 62.320 61.300 0.054 0.000 1.433 514 I CB -0.059 37.975 38.000 0.056 0.000 1.082 514 I HN 0.150 nan 8.210 nan 0.000 0.432 515 R N 0.725 121.246 120.500 0.036 0.000 2.057 515 R HA -0.214 4.134 4.340 0.013 0.000 0.229 515 R C 2.469 178.781 176.300 0.020 0.000 1.136 515 R CA 1.784 57.892 56.100 0.013 0.000 0.952 515 R CB -0.758 29.557 30.300 0.025 0.000 0.848 515 R HN 0.289 nan 8.270 nan 0.000 0.430 516 H N -0.062 118.988 119.070 -0.034 0.000 2.390 516 H HA -0.077 4.487 4.556 0.014 0.000 0.298 516 H C 1.761 177.075 175.328 -0.023 0.000 1.106 516 H CA 2.621 58.653 56.048 -0.027 0.000 1.297 516 H CB -0.078 29.669 29.762 -0.025 0.000 1.375 516 H HN 0.232 nan 8.280 nan 0.000 0.509 517 M N -1.244 118.303 119.600 -0.088 0.000 2.200 517 M HA -0.139 4.349 4.480 0.013 0.000 0.265 517 M C 2.629 178.826 176.300 -0.172 0.000 1.066 517 M CA 1.463 56.674 55.300 -0.148 0.000 1.127 517 M CB -0.145 32.417 32.600 -0.063 0.000 1.379 517 M HN 0.304 nan 8.290 nan 0.000 0.420 518 S N 0.849 116.456 115.700 -0.156 0.000 2.356 518 S HA -0.151 4.326 4.470 0.013 0.000 0.223 518 S C 1.445 175.908 174.600 -0.229 0.000 1.032 518 S CA 1.831 59.902 58.200 -0.215 0.000 1.005 518 S CB -0.424 62.644 63.200 -0.219 0.000 0.867 518 S HN 0.519 nan 8.310 nan 0.000 0.449 519 N N 0.607 119.198 118.700 -0.181 0.000 2.061 519 N HA -0.130 4.617 4.740 0.013 0.000 0.193 519 N C 1.934 177.351 175.510 -0.155 0.000 1.030 519 N CA 1.607 54.568 53.050 -0.150 0.000 0.856 519 N CB -0.139 38.294 38.487 -0.091 0.000 1.023 519 N HN 0.433 nan 8.380 nan 0.000 0.424 520 K N 0.095 120.369 120.400 -0.210 0.000 2.057 520 K HA -0.087 4.240 4.320 0.013 0.000 0.207 520 K C 2.244 178.809 176.600 -0.059 0.000 1.049 520 K CA 1.267 57.462 56.287 -0.154 0.000 0.931 520 K CB -0.313 32.047 32.500 -0.233 0.000 0.714 520 K HN 0.245 nan 8.250 nan 0.000 0.440 521 G N 1.240 109.986 108.800 -0.090 0.000 2.418 521 G HA2 -0.280 3.688 3.960 0.013 0.000 0.217 521 G HA3 -0.280 3.688 3.960 0.013 0.000 0.217 521 G C 1.478 176.387 174.900 0.016 0.000 1.158 521 G CA 0.794 45.877 45.100 -0.028 0.000 0.771 521 G HN 0.124 nan 8.290 nan 0.000 0.545 522 M N 0.370 119.906 119.600 -0.106 0.000 2.108 522 M HA -0.026 4.461 4.480 0.013 0.000 0.261 522 M C 2.237 178.556 176.300 0.032 0.000 1.066 522 M CA 1.742 56.974 55.300 -0.112 0.000 1.107 522 M CB -0.265 32.157 32.600 -0.296 0.000 1.356 522 M HN 0.255 nan 8.290 nan 0.000 0.406 523 E N -1.277 118.934 120.200 0.018 0.000 2.150 523 E HA -0.205 4.152 4.350 0.013 0.000 0.193 523 E C 2.068 178.749 176.600 0.135 0.000 0.985 523 E CA 1.282 57.713 56.400 0.051 0.000 0.814 523 E CB -0.358 29.346 29.700 0.006 0.000 0.752 523 E HN 0.656 nan 8.360 nan 0.000 0.466 524 H N -0.191 118.906 119.070 0.045 0.000 2.333 524 H HA -0.075 4.489 4.556 0.013 0.000 0.302 524 H C 2.119 177.499 175.328 0.086 0.000 1.075 524 H CA 1.500 57.583 56.048 0.057 0.000 1.348 524 H CB -0.219 29.560 29.762 0.029 0.000 1.393 524 H HN 0.288 nan 8.280 nan 0.000 0.509 525 L N 0.752 122.090 121.223 0.192 0.000 2.012 525 L HA -0.228 4.119 4.340 0.013 0.000 0.210 525 L C 2.548 179.465 176.870 0.079 0.000 1.073 525 L CA 2.079 57.009 54.840 0.150 0.000 0.748 525 L CB -1.277 40.918 42.059 0.226 0.000 0.891 525 L HN 0.268 nan 8.230 nan 0.000 0.431 526 Y N -0.257 120.053 120.300 0.018 0.000 2.256 526 Y HA -0.288 4.270 4.550 0.013 0.000 0.288 526 Y C 2.849 178.726 175.900 -0.039 0.000 1.155 526 Y CA 1.857 59.964 58.100 0.010 0.000 1.203 526 Y CB -0.535 37.944 38.460 0.030 0.000 0.980 526 Y HN 0.475 nan 8.280 nan 0.000 0.530 527 S N -0.580 115.171 115.700 0.086 0.000 2.406 527 S HA -0.144 4.334 4.470 0.013 0.000 0.228 527 S C 1.847 176.347 174.600 -0.167 0.000 1.020 527 S CA 1.252 59.434 58.200 -0.029 0.000 0.965 527 S CB -0.321 62.847 63.200 -0.053 0.000 0.798 527 S HN 0.446 nan 8.310 nan 0.000 0.488 528 M N 1.440 120.909 119.600 -0.218 0.000 2.319 528 M HA 0.144 4.632 4.480 0.013 0.000 0.265 528 M C 2.123 178.336 176.300 -0.146 0.000 1.068 528 M CA 1.148 56.339 55.300 -0.182 0.000 1.118 528 M CB -1.141 31.365 32.600 -0.158 0.000 1.395 528 M HN 0.492 nan 8.290 nan 0.000 0.435 529 K N -0.095 120.195 120.400 -0.184 0.000 2.103 529 K HA -0.083 4.245 4.320 0.013 0.000 0.204 529 K C 1.640 178.109 176.600 -0.218 0.000 1.052 529 K CA 1.086 57.253 56.287 -0.199 0.000 0.945 529 K CB 0.056 32.405 32.500 -0.252 0.000 0.722 529 K HN 0.296 nan 8.250 nan 0.000 0.443 530 C N 2.041 121.179 119.300 -0.269 0.000 2.485 530 C HA 0.097 4.565 4.460 0.013 0.000 0.283 530 C C 0.856 175.776 174.990 -0.117 0.000 1.478 530 C CA 0.270 59.169 59.018 -0.198 0.000 1.741 530 C CB -0.723 26.910 27.740 -0.178 0.000 1.675 530 C HN 0.343 nan 8.230 nan 0.000 0.573 531 K N 0.094 120.428 120.400 -0.112 0.000 2.469 531 K HA 0.146 4.474 4.320 0.013 0.000 0.204 531 K C 0.228 176.783 176.600 -0.075 0.000 1.047 531 K CA -0.142 56.098 56.287 -0.079 0.000 1.072 531 K CB -0.527 31.930 32.500 -0.073 0.000 0.863 531 K HN 0.353 nan 8.250 nan 0.000 0.530 532 N N 1.229 119.876 118.700 -0.088 0.000 2.693 532 N HA -0.162 4.585 4.740 0.013 0.000 0.250 532 N C 0.595 176.062 175.510 -0.071 0.000 1.033 532 N CA 0.826 53.827 53.050 -0.082 0.000 0.747 532 N CB -1.364 37.081 38.487 -0.070 0.000 0.964 532 N HN 0.015 nan 8.380 nan 0.000 0.540 533 V N -0.912 118.961 119.914 -0.069 0.000 3.608 533 V HA 0.048 4.176 4.120 0.013 0.000 0.269 533 V C 0.930 176.995 176.094 -0.048 0.000 1.245 533 V CA 0.522 62.790 62.300 -0.052 0.000 1.138 533 V CB 0.698 32.492 31.823 -0.048 0.000 0.841 533 V HN 0.102 nan 8.190 nan 0.000 0.451 534 V N 1.535 121.411 119.914 -0.063 0.000 2.459 534 V HA 0.411 4.539 4.120 0.013 0.000 0.295 534 V C -2.022 173.998 176.094 -0.123 0.000 1.029 534 V CA -1.675 60.591 62.300 -0.057 0.000 0.874 534 V CB 1.794 33.597 31.823 -0.033 0.000 0.985 534 V HN 0.272 nan 8.190 nan 0.000 0.438 535 P HA 0.188 nan 4.420 nan 0.000 0.280 535 P C -0.621 176.406 177.300 -0.455 0.000 1.278 535 P CA -0.363 62.493 63.100 -0.408 0.000 0.787 535 P CB 0.411 31.678 31.700 -0.721 0.000 1.163 536 L N 0.710 121.635 121.223 -0.496 0.000 2.843 536 L HA 0.230 4.578 4.340 0.013 0.000 0.234 536 L C -0.696 176.008 176.870 -0.277 0.000 1.264 536 L CA -0.121 54.535 54.840 -0.305 0.000 1.052 536 L CB -1.091 40.863 42.059 -0.175 0.000 1.372 536 L HN 0.231 nan 8.230 nan 0.000 0.466 537 Y N 0.397 120.681 120.300 -0.026 0.000 2.573 537 Y HA 0.025 4.583 4.550 0.013 0.000 0.346 537 Y C 1.658 177.530 175.900 -0.047 0.000 1.198 537 Y CA -0.406 57.675 58.100 -0.032 0.000 1.627 537 Y CB -0.609 37.833 38.460 -0.029 0.000 1.457 537 Y HN 0.451 nan 8.280 nan 0.000 0.483 538 D N 1.010 121.448 120.400 0.064 0.000 2.248 538 D HA -0.298 4.350 4.640 0.013 0.000 0.189 538 D C 2.148 178.443 176.300 -0.007 0.000 1.011 538 D CA 1.828 55.837 54.000 0.016 0.000 0.868 538 D CB 0.059 40.865 40.800 0.010 0.000 0.931 538 D HN 0.503 nan 8.370 nan 0.000 0.449 539 L N 0.977 122.194 121.223 -0.009 0.000 1.989 539 L HA -0.161 4.187 4.340 0.013 0.000 0.211 539 L C 2.301 179.082 176.870 -0.148 0.000 1.071 539 L CA 1.458 56.257 54.840 -0.068 0.000 0.749 539 L CB -0.939 41.083 42.059 -0.063 0.000 0.890 539 L HN 0.074 nan 8.230 nan 0.000 0.431 540 L N -1.419 119.732 121.223 -0.120 0.000 2.191 540 L HA -0.133 4.215 4.340 0.013 0.000 0.212 540 L C 2.077 178.841 176.870 -0.177 0.000 1.103 540 L CA 1.466 56.170 54.840 -0.227 0.000 0.769 540 L CB -0.552 41.476 42.059 -0.052 0.000 0.908 540 L HN 0.262 nan 8.230 nan 0.000 0.438 541 L N -0.472 120.713 121.223 -0.064 0.000 2.095 541 L HA -0.087 4.261 4.340 0.013 0.000 0.204 541 L C 2.483 179.340 176.870 -0.023 0.000 1.080 541 L CA 1.514 56.343 54.840 -0.019 0.000 0.759 541 L CB -0.886 41.168 42.059 -0.009 0.000 0.914 541 L HN 0.341 nan 8.230 nan 0.000 0.439 542 E N -0.977 119.189 120.200 -0.057 0.000 2.038 542 E HA -0.263 4.095 4.350 0.013 0.000 0.195 542 E C 2.142 178.712 176.600 -0.051 0.000 1.000 542 E CA 1.376 57.751 56.400 -0.041 0.000 0.803 542 E CB -0.227 29.439 29.700 -0.056 0.000 0.750 542 E HN 0.325 nan 8.360 nan 0.000 0.448 543 M N 0.520 119.984 119.600 -0.226 0.000 2.082 543 M HA -0.168 4.320 4.480 0.013 0.000 0.258 543 M C 2.561 178.975 176.300 0.190 0.000 1.069 543 M CA 1.173 56.244 55.300 -0.383 0.000 1.102 543 M CB -1.169 30.501 32.600 -1.549 0.000 1.336 543 M HN 0.173 nan 8.290 nan 0.000 0.404 544 L N 0.795 122.134 121.223 0.194 0.000 2.083 544 L HA -0.160 4.188 4.340 0.013 0.000 0.209 544 L C 1.919 179.022 176.870 0.388 0.000 1.083 544 L CA 2.073 57.187 54.840 0.458 0.000 0.752 544 L CB -0.964 41.286 42.059 0.319 0.000 0.899 544 L HN 0.201 nan 8.230 nan 0.000 0.433 545 D N -0.257 120.288 120.400 0.241 0.000 2.219 545 D HA -0.095 4.552 4.640 0.013 0.000 0.205 545 D C 2.087 178.500 176.300 0.189 0.000 0.970 545 D CA 1.078 55.195 54.000 0.196 0.000 0.851 545 D CB 0.074 40.943 40.800 0.115 0.000 0.943 545 D HN 0.476 nan 8.370 nan 0.000 0.488 546 A N -0.635 122.303 122.820 0.197 0.000 2.178 546 A HA -0.144 4.184 4.320 0.013 0.000 0.218 546 A C 1.363 178.943 177.584 -0.007 0.000 1.157 546 A CA 0.885 52.978 52.037 0.093 0.000 0.689 546 A CB -0.608 18.436 19.000 0.072 0.000 0.787 546 A HN 0.408 nan 8.150 nan 0.000 0.465 547 H N -2.187 116.987 119.070 0.173 0.000 2.505 547 H HA 0.264 4.827 4.556 0.012 0.000 0.289 547 H C 1.127 176.505 175.328 0.083 0.000 1.052 547 H CA 0.189 56.315 56.048 0.131 0.000 1.156 547 H CB 0.562 30.409 29.762 0.141 0.000 1.507 547 H HN 0.339 nan 8.280 nan 0.000 0.548 548 R N -0.249 120.344 120.500 0.155 0.000 2.517 548 R HA 0.168 4.515 4.340 0.013 0.000 0.265 548 R C -0.299 176.046 176.300 0.075 0.000 0.921 548 R CA 0.049 56.208 56.100 0.098 0.000 1.054 548 R CB 0.575 30.948 30.300 0.121 0.000 1.340 548 R HN -0.022 nan 8.270 nan 0.000 0.551 549 L N 0.000 121.268 121.223 0.076 0.000 2.949 549 L HA 0.000 4.348 4.340 0.013 0.000 0.249 549 L CA 0.000 54.877 54.840 0.061 0.000 0.813 549 L CB 0.000 42.095 42.059 0.060 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502