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 3dxb_1_B DATA FIRST_RESID 346 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLAGSA MESTVMVLRN MVDPKDIDDD LEGEVTEECG KFGAVNRVII DATA SEQUENCE YQEKQGEEED AEIIVKIFVE FSIASETHKA IQALNGRWFA GRKVVAEVYD DATA SEQUENCE QERFDNSDLS A 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 346 D HA 0.000 nan 4.640 nan 0.000 0.175 346 D C 0.000 176.290 176.300 -0.017 0.000 2.045 346 D CA 0.000 53.994 54.000 -0.011 0.000 0.868 346 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 347 K N -1.034 119.351 120.400 -0.024 0.000 2.495 347 K HA 0.807 5.127 4.320 -0.000 0.000 0.268 347 K C -1.492 175.077 176.600 -0.052 0.000 1.008 347 K CA -0.599 55.667 56.287 -0.035 0.000 0.882 347 K CB 1.933 34.416 32.500 -0.028 0.000 1.443 347 K HN 0.636 nan 8.250 nan 0.000 0.447 348 I N 2.863 123.390 120.570 -0.072 0.000 2.365 348 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 348 I C 0.095 176.157 176.117 -0.091 0.000 1.004 348 I CA -0.614 60.621 61.300 -0.108 0.000 1.311 348 I CB 0.902 38.802 38.000 -0.166 0.000 1.401 348 I HN 0.364 nan 8.210 nan 0.000 0.491 349 I N 5.341 125.852 120.570 -0.098 0.000 2.496 349 I HA 0.084 4.253 4.170 -0.000 0.000 0.285 349 I C 0.313 176.387 176.117 -0.070 0.000 1.080 349 I CA -0.158 61.103 61.300 -0.063 0.000 1.404 349 I CB 0.178 38.130 38.000 -0.080 0.000 1.403 349 I HN 0.484 nan 8.210 nan 0.000 0.539 350 H N 7.161 126.220 119.070 -0.017 0.000 2.594 350 H HA 0.444 5.000 4.556 -0.000 0.000 0.304 350 H C -0.440 174.904 175.328 0.028 0.000 1.068 350 H CA -0.373 55.691 56.048 0.027 0.000 1.308 350 H CB 0.956 30.755 29.762 0.063 0.000 1.409 350 H HN 0.417 nan 8.280 nan 0.000 0.460 351 L N 3.000 124.353 121.223 0.218 0.000 2.439 351 L HA 0.314 4.654 4.340 -0.000 0.000 0.259 351 L C 1.136 178.121 176.870 0.192 0.000 1.129 351 L CA -0.495 54.432 54.840 0.146 0.000 0.803 351 L CB 1.193 43.314 42.059 0.104 0.000 1.161 351 L HN 0.618 nan 8.230 nan 0.000 0.462 352 T N -4.407 110.240 114.554 0.155 0.000 2.910 352 T HA 0.271 4.621 4.350 -0.000 0.000 0.287 352 T C 0.361 175.168 174.700 0.179 0.000 1.050 352 T CA -0.794 61.389 62.100 0.139 0.000 1.011 352 T CB 1.603 70.523 68.868 0.088 0.000 1.195 352 T HN 0.426 nan 8.240 nan 0.000 0.540 353 D N 0.291 120.771 120.400 0.132 0.000 2.178 353 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 353 D C 1.236 177.614 176.300 0.129 0.000 0.980 353 D CA 1.152 55.223 54.000 0.118 0.000 0.842 353 D CB -0.107 40.731 40.800 0.064 0.000 0.948 353 D HN 0.548 nan 8.370 nan 0.000 0.472 354 D N -0.649 119.814 120.400 0.104 0.000 2.194 354 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 354 D C 2.064 178.422 176.300 0.097 0.000 0.964 354 D CA 0.872 54.925 54.000 0.087 0.000 0.846 354 D CB -0.145 40.690 40.800 0.059 0.000 0.962 354 D HN 0.172 nan 8.370 nan 0.000 0.490 355 S N -0.812 114.951 115.700 0.105 0.000 2.528 355 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 355 S C 1.855 176.499 174.600 0.073 0.000 0.985 355 S CA -0.338 57.905 58.200 0.071 0.000 0.914 355 S CB -0.513 62.714 63.200 0.045 0.000 0.776 355 S HN 0.138 nan 8.310 nan 0.000 0.526 356 F N 3.161 123.108 119.950 -0.005 0.000 2.043 356 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 356 F C 2.142 177.909 175.800 -0.055 0.000 1.121 356 F CA 2.220 60.199 58.000 -0.035 0.000 1.199 356 F CB -0.707 38.301 39.000 0.013 0.000 0.968 356 F HN 0.308 nan 8.300 nan 0.000 0.478 357 D N -1.172 119.363 120.400 0.225 0.000 2.133 357 D HA -0.193 4.447 4.640 -0.000 0.000 0.195 357 D C 1.986 178.285 176.300 -0.002 0.000 0.997 357 D CA 2.169 56.246 54.000 0.129 0.000 0.840 357 D CB -0.160 40.719 40.800 0.133 0.000 0.947 357 D HN 0.318 nan 8.370 nan 0.000 0.452 358 T N -0.686 113.859 114.554 -0.015 0.000 2.894 358 T HA -0.052 4.297 4.350 -0.000 0.000 0.258 358 T C 1.096 175.737 174.700 -0.098 0.000 1.043 358 T CA 1.081 63.159 62.100 -0.038 0.000 1.141 358 T CB -0.204 68.657 68.868 -0.012 0.000 0.873 358 T HN 0.110 nan 8.240 nan 0.000 0.449 359 D N 0.414 120.725 120.400 -0.149 0.000 2.277 359 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 359 D C 1.821 177.923 176.300 -0.330 0.000 0.962 359 D CA 0.427 54.306 54.000 -0.203 0.000 0.865 359 D CB 0.178 40.863 40.800 -0.192 0.000 0.939 359 D HN 0.263 nan 8.370 nan 0.000 0.510 360 V N -0.456 119.169 119.914 -0.481 0.000 3.001 360 V HA 0.079 4.199 4.120 -0.000 0.000 0.228 360 V C 2.217 178.059 176.094 -0.421 0.000 1.204 360 V CA 0.026 61.922 62.300 -0.673 0.000 1.247 360 V CB -0.135 30.795 31.823 -1.488 0.000 1.093 360 V HN 0.019 nan 8.190 nan 0.000 0.504 361 L N -0.071 120.969 121.223 -0.305 0.000 2.217 361 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 361 L C 2.025 178.885 176.870 -0.017 0.000 1.107 361 L CA 1.468 56.267 54.840 -0.070 0.000 0.783 361 L CB -0.274 41.824 42.059 0.066 0.000 0.919 361 L HN 0.292 nan 8.230 nan 0.000 0.442 362 K N -0.228 120.145 120.400 -0.046 0.000 2.358 362 K HA 0.272 4.591 4.320 -0.000 0.000 0.200 362 K C 0.588 177.167 176.600 -0.034 0.000 1.030 362 K CA -0.247 56.029 56.287 -0.019 0.000 1.097 362 K CB 0.754 33.251 32.500 -0.005 0.000 0.862 362 K HN 0.114 nan 8.250 nan 0.000 0.534 363 A N 1.750 124.530 122.820 -0.068 0.000 2.483 363 A HA 0.035 4.355 4.320 -0.000 0.000 0.238 363 A C -0.376 177.188 177.584 -0.033 0.000 1.070 363 A CA 0.099 52.097 52.037 -0.064 0.000 0.770 363 A CB 0.193 19.131 19.000 -0.104 0.000 1.008 363 A HN 0.087 nan 8.150 nan 0.000 0.497 364 D N 0.595 120.979 120.400 -0.026 0.000 2.256 364 D HA 0.512 5.152 4.640 -0.000 0.000 0.250 364 D C 0.789 177.081 176.300 -0.014 0.000 1.093 364 D CA 1.678 55.669 54.000 -0.015 0.000 0.882 364 D CB 1.240 42.032 40.800 -0.013 0.000 1.185 364 D HN 1.180 nan 8.370 nan 0.000 0.437 365 G N 0.842 109.640 108.800 -0.005 0.000 2.795 365 G HA2 0.159 4.118 3.960 -0.000 0.000 0.664 365 G HA3 0.159 4.118 3.960 -0.000 0.000 0.664 365 G C -0.211 174.693 174.900 0.006 0.000 1.381 365 G CA -0.455 44.646 45.100 0.001 0.000 0.853 365 G HN 0.698 nan 8.290 nan 0.000 0.545 366 A N 0.152 122.980 122.820 0.012 0.000 2.440 366 A HA 0.630 4.949 4.320 -0.000 0.000 0.251 366 A C 0.452 178.045 177.584 0.014 0.000 1.089 366 A CA 0.032 52.082 52.037 0.023 0.000 0.779 366 A CB 0.146 19.153 19.000 0.011 0.000 1.022 366 A HN 1.228 nan 8.150 nan 0.000 0.492 367 I N 2.787 123.382 120.570 0.042 0.000 2.436 367 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 367 I C -0.704 175.456 176.117 0.073 0.000 1.010 367 I CA -0.627 60.677 61.300 0.008 0.000 1.098 367 I CB 1.214 39.165 38.000 -0.082 0.000 1.266 367 I HN 0.559 nan 8.210 nan 0.000 0.434 368 L N 7.944 129.175 121.223 0.013 0.000 2.262 368 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 368 L C -0.590 176.268 176.870 -0.020 0.000 1.035 368 L CA -0.248 54.613 54.840 0.034 0.000 0.820 368 L CB 1.221 43.278 42.059 -0.004 0.000 1.204 368 L HN 0.323 nan 8.230 nan 0.000 0.424 369 V N 4.321 124.254 119.914 0.031 0.000 2.383 369 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 369 V C -0.368 175.632 176.094 -0.157 0.000 1.036 369 V CA -0.601 61.628 62.300 -0.118 0.000 0.889 369 V CB 1.340 33.093 31.823 -0.116 0.000 0.985 369 V HN 0.701 nan 8.190 nan 0.000 0.459 370 D N 4.223 124.497 120.400 -0.210 0.000 2.317 370 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 370 D C -0.731 175.512 176.300 -0.095 0.000 1.112 370 D CA -0.234 53.698 54.000 -0.112 0.000 0.840 370 D CB 0.570 41.286 40.800 -0.140 0.000 1.078 370 D HN 0.299 nan 8.370 nan 0.000 0.486 371 F N 5.482 125.521 119.950 0.149 0.000 2.390 371 F HA 0.357 4.884 4.527 -0.000 0.000 0.361 371 F C 0.193 176.101 175.800 0.180 0.000 1.124 371 F CA -0.590 57.508 58.000 0.163 0.000 1.149 371 F CB 0.445 39.502 39.000 0.095 0.000 1.160 371 F HN 0.310 nan 8.300 nan 0.000 0.501 372 W N 2.713 124.044 121.300 0.052 0.000 3.040 372 W HA 0.909 5.569 4.660 0.000 0.000 0.344 372 W C -1.895 174.533 176.519 -0.151 0.000 1.201 372 W CA -1.884 55.415 57.345 -0.077 0.000 1.119 372 W CB 1.299 30.700 29.460 -0.098 0.000 1.478 372 W HN 0.594 nan 8.180 nan 0.000 0.586 373 A N 0.552 123.066 122.820 -0.509 0.000 2.587 373 A HA 0.442 4.762 4.320 -0.000 0.000 0.293 373 A C 0.285 177.442 177.584 -0.713 0.000 1.087 373 A CA -0.084 51.355 52.037 -0.996 0.000 0.692 373 A CB 1.940 20.196 19.000 -1.240 0.000 1.291 373 A HN 0.713 nan 8.150 nan 0.000 0.407 374 E N 0.709 120.542 120.200 -0.611 0.000 2.106 374 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 374 E C 1.429 178.015 176.600 -0.023 0.000 0.984 374 E CA 2.421 58.776 56.400 -0.074 0.000 0.806 374 E CB -0.086 29.627 29.700 0.021 0.000 0.750 374 E HN 0.768 nan 8.360 nan 0.000 0.458 375 W N -0.297 121.033 121.300 0.049 0.000 2.961 375 W HA 0.156 4.816 4.660 -0.000 0.000 0.240 375 W C 0.089 176.647 176.519 0.065 0.000 1.305 375 W CA -0.253 57.120 57.345 0.048 0.000 1.465 375 W CB -1.471 27.999 29.460 0.016 0.000 1.135 375 W HN 0.089 nan 8.180 nan 0.000 0.688 376 C N 3.648 122.800 119.300 -0.247 0.000 2.281 376 C HA 0.572 5.032 4.460 -0.000 0.000 0.336 376 C C 2.116 177.108 174.990 0.003 0.000 1.217 376 C CA 0.425 59.334 59.018 -0.182 0.000 1.730 376 C CB -0.125 27.335 27.740 -0.468 0.000 2.338 376 C HN 0.464 nan 8.230 nan 0.000 0.521 377 G N 6.796 115.639 108.800 0.072 0.000 2.480 377 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 377 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 377 G C -0.219 174.700 174.900 0.032 0.000 1.200 377 G CA 1.143 46.280 45.100 0.061 0.000 0.782 377 G HN 0.700 nan 8.290 nan 0.000 0.554 378 P HA -0.063 nan 4.420 nan 0.000 0.219 378 P C 1.709 179.006 177.300 -0.006 0.000 1.146 378 P CA 0.988 64.094 63.100 0.009 0.000 0.808 378 P CB -0.271 31.436 31.700 0.013 0.000 0.779 379 C N 0.223 119.523 119.300 0.001 0.000 2.453 379 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 379 C C 2.701 177.671 174.990 -0.033 0.000 1.262 379 C CA 0.750 59.772 59.018 0.006 0.000 1.718 379 C CB -1.406 26.384 27.740 0.083 0.000 2.031 379 C HN 0.275 nan 8.230 nan 0.000 0.480 380 K N 0.318 120.713 120.400 -0.009 0.000 2.209 380 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 380 K C 2.057 178.629 176.600 -0.046 0.000 1.048 380 K CA 1.293 57.562 56.287 -0.030 0.000 0.940 380 K CB -0.239 32.268 32.500 0.011 0.000 0.729 380 K HN 0.548 nan 8.250 nan 0.000 0.451 381 M N 0.941 120.523 119.600 -0.032 0.000 2.132 381 M HA -0.108 4.371 4.480 -0.000 0.000 0.263 381 M C 1.874 178.144 176.300 -0.051 0.000 1.065 381 M CA 1.588 56.869 55.300 -0.032 0.000 1.122 381 M CB 0.001 32.590 32.600 -0.018 0.000 1.365 381 M HN 0.170 nan 8.290 nan 0.000 0.411 382 I N -2.107 118.424 120.570 -0.065 0.000 3.251 382 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 382 I C 2.149 178.198 176.117 -0.114 0.000 1.268 382 I CA 0.704 61.954 61.300 -0.082 0.000 1.449 382 I CB -0.793 37.156 38.000 -0.085 0.000 1.083 382 I HN 0.181 nan 8.210 nan 0.000 0.464 383 A N 3.067 125.802 122.820 -0.140 0.000 1.865 383 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 383 A C 0.470 177.967 177.584 -0.146 0.000 1.191 383 A CA 2.044 53.965 52.037 -0.193 0.000 0.623 383 A CB -2.104 16.753 19.000 -0.238 0.000 0.826 383 A HN 0.454 nan 8.150 nan 0.000 0.444 384 P HA -0.077 nan 4.420 nan 0.000 0.219 384 P C 1.468 178.730 177.300 -0.064 0.000 1.150 384 P CA 0.903 63.958 63.100 -0.077 0.000 0.814 384 P CB -0.176 31.491 31.700 -0.055 0.000 0.787 385 I N -0.474 120.057 120.570 -0.064 0.000 2.226 385 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 385 I C 2.612 178.693 176.117 -0.061 0.000 1.100 385 I CA 1.240 62.509 61.300 -0.051 0.000 1.374 385 I CB -0.679 37.290 38.000 -0.051 0.000 1.057 385 I HN -0.164 nan 8.210 nan 0.000 0.413 386 L N 0.105 121.272 121.223 -0.093 0.000 2.083 386 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 386 L C 2.164 178.978 176.870 -0.092 0.000 1.083 386 L CA 1.147 55.922 54.840 -0.109 0.000 0.752 386 L CB -0.726 41.237 42.059 -0.160 0.000 0.899 386 L HN 0.310 nan 8.230 nan 0.000 0.433 387 D N 0.218 120.564 120.400 -0.089 0.000 2.097 387 D HA -0.193 4.446 4.640 -0.000 0.000 0.195 387 D C 2.045 178.326 176.300 -0.032 0.000 0.989 387 D CA 1.342 55.301 54.000 -0.068 0.000 0.827 387 D CB -0.068 40.692 40.800 -0.068 0.000 0.966 387 D HN 0.434 nan 8.370 nan 0.000 0.456 388 E N 0.242 120.430 120.200 -0.020 0.000 2.110 388 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 388 E C 2.231 178.864 176.600 0.054 0.000 0.988 388 E CA 0.375 56.781 56.400 0.010 0.000 0.804 388 E CB 0.119 29.824 29.700 0.009 0.000 0.745 388 E HN 0.227 nan 8.360 nan 0.000 0.458 389 I N 1.146 121.746 120.570 0.049 0.000 2.252 389 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 389 I C 2.503 178.694 176.117 0.124 0.000 1.102 389 I CA 1.071 62.431 61.300 0.101 0.000 1.385 389 I CB -1.315 36.654 38.000 -0.052 0.000 1.064 389 I HN 0.026 nan 8.210 nan 0.000 0.414 390 A N 0.411 123.248 122.820 0.028 0.000 1.940 390 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 390 A C 2.027 179.639 177.584 0.047 0.000 1.176 390 A CA 1.902 53.950 52.037 0.019 0.000 0.631 390 A CB -0.503 18.477 19.000 -0.033 0.000 0.814 390 A HN 0.369 nan 8.150 nan 0.000 0.446 391 D N -0.492 119.931 120.400 0.040 0.000 2.091 391 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 391 D C 1.917 178.237 176.300 0.033 0.000 0.980 391 D CA 1.365 55.380 54.000 0.025 0.000 0.831 391 D CB -0.381 40.423 40.800 0.007 0.000 0.987 391 D HN 0.618 nan 8.370 nan 0.000 0.460 392 E N -0.624 119.615 120.200 0.064 0.000 2.204 392 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 392 E C 0.856 177.386 176.600 -0.118 0.000 0.990 392 E CA 0.714 57.103 56.400 -0.018 0.000 0.821 392 E CB 0.041 29.740 29.700 -0.002 0.000 0.750 392 E HN 0.380 nan 8.360 nan 0.000 0.477 393 Y N 1.186 121.471 120.300 -0.024 0.000 2.555 393 Y HA 0.091 4.641 4.550 -0.000 0.000 0.259 393 Y C 0.294 176.179 175.900 -0.025 0.000 1.179 393 Y CA -0.524 57.563 58.100 -0.023 0.000 1.230 393 Y CB 0.131 38.580 38.460 -0.019 0.000 1.146 393 Y HN -0.018 nan 8.280 nan 0.000 0.526 394 Q N -0.279 119.566 119.800 0.074 0.000 2.369 394 Q HA 0.166 4.505 4.340 -0.000 0.000 0.295 394 Q C 1.356 177.369 176.000 0.020 0.000 1.075 394 Q CA 0.932 56.756 55.803 0.035 0.000 0.941 394 Q CB 0.393 29.136 28.738 0.008 0.000 1.260 394 Q HN 0.536 nan 8.270 nan 0.000 0.417 395 G N 2.176 110.986 108.800 0.017 0.000 2.257 395 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.267 395 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.267 395 G C 0.804 175.717 174.900 0.021 0.000 0.984 395 G CA 0.767 45.874 45.100 0.011 0.000 0.626 395 G HN 0.638 nan 8.290 nan 0.000 0.540 396 K N -1.487 118.939 120.400 0.043 0.000 2.424 396 K HA 0.501 4.821 4.320 -0.000 0.000 0.198 396 K C 0.025 176.668 176.600 0.072 0.000 1.190 396 K CA 0.295 56.619 56.287 0.061 0.000 0.935 396 K CB 0.761 33.312 32.500 0.085 0.000 1.087 396 K HN 0.324 nan 8.250 nan 0.000 0.524 397 L N 0.850 122.123 121.223 0.083 0.000 2.482 397 L HA 0.326 4.666 4.340 -0.000 0.000 0.263 397 L C -1.619 175.262 176.870 0.018 0.000 0.957 397 L CA -0.122 54.746 54.840 0.047 0.000 0.836 397 L CB 2.406 44.490 42.059 0.043 0.000 1.324 397 L HN -0.133 nan 8.230 nan 0.000 0.406 398 T N 3.765 118.310 114.554 -0.016 0.000 2.779 398 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 398 T C -0.465 174.196 174.700 -0.065 0.000 0.987 398 T CA -0.444 61.632 62.100 -0.040 0.000 0.966 398 T CB 1.457 70.292 68.868 -0.054 0.000 0.933 398 T HN 0.347 nan 8.240 nan 0.000 0.442 399 V N 2.763 122.630 119.914 -0.078 0.000 2.465 399 V HA 0.742 4.862 4.120 -0.000 0.000 0.279 399 V C 0.290 176.298 176.094 -0.142 0.000 1.045 399 V CA -0.562 61.672 62.300 -0.109 0.000 0.938 399 V CB 0.983 32.737 31.823 -0.116 0.000 0.986 399 V HN 1.106 nan 8.190 nan 0.000 0.467 400 A N 5.439 128.156 122.820 -0.172 0.000 2.449 400 A HA 0.795 5.115 4.320 -0.000 0.000 0.302 400 A C -0.676 176.760 177.584 -0.247 0.000 1.048 400 A CA -0.879 51.034 52.037 -0.208 0.000 0.708 400 A CB 1.519 20.384 19.000 -0.224 0.000 1.274 400 A HN 0.729 nan 8.150 nan 0.000 0.410 401 K N 1.185 121.410 120.400 -0.292 0.000 2.292 401 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 401 K C -1.771 174.830 176.600 0.001 0.000 0.940 401 K CA -0.688 55.438 56.287 -0.268 0.000 0.811 401 K CB 2.402 34.518 32.500 -0.639 0.000 1.120 401 K HN 0.481 nan 8.250 nan 0.000 0.428 402 L N 3.240 124.537 121.223 0.123 0.000 2.342 402 L HA 0.277 4.617 4.340 -0.000 0.000 0.276 402 L C -0.554 176.428 176.870 0.187 0.000 0.997 402 L CA -0.412 54.542 54.840 0.191 0.000 0.838 402 L CB 1.190 43.277 42.059 0.047 0.000 1.224 402 L HN 0.539 nan 8.230 nan 0.000 0.416 403 N N 5.030 123.773 118.700 0.072 0.000 2.431 403 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 403 N C 1.163 176.562 175.510 -0.185 0.000 1.184 403 N CA -0.010 52.770 53.050 -0.450 0.000 0.943 403 N CB 0.819 38.999 38.487 -0.512 0.000 1.080 403 N HN 0.824 nan 8.380 nan 0.000 0.477 404 I N 0.220 120.692 120.570 -0.163 0.000 3.291 404 I HA 0.026 4.196 4.170 -0.000 0.000 0.279 404 I C 0.454 176.570 176.117 -0.002 0.000 1.294 404 I CA 0.544 61.843 61.300 -0.001 0.000 1.428 404 I CB 0.090 38.130 38.000 0.066 0.000 1.070 404 I HN 0.177 nan 8.210 nan 0.000 0.478 405 D N 1.344 121.711 120.400 -0.056 0.000 2.197 405 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 405 D C 2.220 178.509 176.300 -0.020 0.000 0.963 405 D CA 1.119 55.121 54.000 0.005 0.000 0.864 405 D CB -0.142 40.685 40.800 0.045 0.000 1.009 405 D HN 0.496 nan 8.370 nan 0.000 0.479 406 Q N 0.011 119.773 119.800 -0.063 0.000 2.230 406 Q HA 0.013 4.352 4.340 -0.000 0.000 0.202 406 Q C -0.031 175.964 176.000 -0.008 0.000 0.963 406 Q CA 0.733 56.511 55.803 -0.041 0.000 0.866 406 Q CB 0.018 28.715 28.738 -0.068 0.000 0.931 406 Q HN 0.177 nan 8.270 nan 0.000 0.452 407 N N 0.568 119.270 118.700 0.004 0.000 2.750 407 N HA 0.107 4.847 4.740 -0.000 0.000 0.253 407 N C -2.357 173.179 175.510 0.043 0.000 1.408 407 N CA -0.858 52.213 53.050 0.036 0.000 0.780 407 N CB 1.475 40.004 38.487 0.070 0.000 1.191 407 N HN -0.008 nan 8.380 nan 0.000 0.511 408 P HA 0.019 nan 4.420 nan 0.000 0.241 408 P C 1.238 178.548 177.300 0.017 0.000 1.191 408 P CA 0.552 63.668 63.100 0.027 0.000 0.771 408 P CB 0.402 32.113 31.700 0.019 0.000 0.929 409 G N 0.219 109.029 108.800 0.015 0.000 2.396 409 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.214 409 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.214 409 G C 1.405 176.293 174.900 -0.020 0.000 1.166 409 G CA 1.020 46.119 45.100 -0.002 0.000 0.793 409 G HN 0.182 nan 8.290 nan 0.000 0.533 410 T N 1.695 116.238 114.554 -0.019 0.000 2.770 410 T HA 0.130 4.480 4.350 -0.000 0.000 0.263 410 T C 2.855 177.553 174.700 -0.004 0.000 1.039 410 T CA 1.279 63.338 62.100 -0.069 0.000 1.142 410 T CB -0.393 68.322 68.868 -0.255 0.000 0.868 410 T HN 0.318 nan 8.240 nan 0.000 0.435 411 A N 2.352 125.164 122.820 -0.014 0.000 1.883 411 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 411 A C 0.110 177.604 177.584 -0.150 0.000 1.186 411 A CA 1.404 53.303 52.037 -0.231 0.000 0.624 411 A CB -1.675 17.169 19.000 -0.261 0.000 0.822 411 A HN 0.374 nan 8.150 nan 0.000 0.444 412 P HA -0.144 nan 4.420 nan 0.000 0.221 412 P C 0.948 178.193 177.300 -0.091 0.000 1.145 412 P CA 1.191 64.247 63.100 -0.074 0.000 0.795 412 P CB -0.061 31.608 31.700 -0.052 0.000 0.775 413 K N -1.866 118.461 120.400 -0.120 0.000 2.365 413 K HA -0.067 4.253 4.320 -0.000 0.000 0.199 413 K C 0.918 177.283 176.600 -0.390 0.000 1.045 413 K CA 1.144 57.284 56.287 -0.245 0.000 0.962 413 K CB -0.256 32.059 32.500 -0.307 0.000 0.759 413 K HN 0.340 nan 8.250 nan 0.000 0.469 414 Y N -0.054 120.187 120.300 -0.099 0.000 2.531 414 Y HA 0.194 4.744 4.550 -0.000 0.000 0.249 414 Y C 1.130 176.970 175.900 -0.100 0.000 1.168 414 Y CA 0.005 58.062 58.100 -0.071 0.000 1.226 414 Y CB 1.062 39.493 38.460 -0.048 0.000 1.177 414 Y HN 0.189 nan 8.280 nan 0.000 0.527 415 G N 1.241 110.031 108.800 -0.016 0.000 2.198 415 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 415 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 415 G C -0.154 174.714 174.900 -0.052 0.000 1.042 415 G CA -0.161 44.921 45.100 -0.030 0.000 0.791 415 G HN 0.224 nan 8.290 nan 0.000 0.502 416 I N -0.368 120.132 120.570 -0.117 0.000 2.648 416 I HA 0.354 4.524 4.170 -0.000 0.000 0.284 416 I C 1.476 177.546 176.117 -0.078 0.000 1.153 416 I CA 0.522 61.728 61.300 -0.157 0.000 1.426 416 I CB 0.894 38.675 38.000 -0.365 0.000 1.381 416 I HN 0.315 nan 8.210 nan 0.000 0.571 417 R N 3.204 123.680 120.500 -0.039 0.000 2.081 417 R HA 0.375 4.715 4.340 -0.000 0.000 0.158 417 R C 0.679 176.993 176.300 0.023 0.000 1.886 417 R CA -0.029 56.069 56.100 -0.005 0.000 1.479 417 R CB -0.621 29.680 30.300 0.001 0.000 1.254 417 R HN 0.729 nan 8.270 nan 0.000 0.475 418 G N 1.610 110.427 108.800 0.029 0.000 2.572 418 G HA2 0.484 4.444 3.960 -0.000 0.000 0.261 418 G HA3 0.484 4.444 3.960 -0.000 0.000 0.261 418 G C -0.250 174.681 174.900 0.051 0.000 1.197 418 G CA -0.461 44.670 45.100 0.053 0.000 0.870 418 G HN 0.344 nan 8.290 nan 0.000 0.548 419 I N -1.035 119.572 120.570 0.062 0.000 2.689 419 I HA 0.596 4.766 4.170 -0.000 0.000 0.299 419 I C -2.464 173.670 176.117 0.030 0.000 1.059 419 I CA -2.848 58.481 61.300 0.049 0.000 1.055 419 I CB 2.625 40.634 38.000 0.014 0.000 1.243 419 I HN 0.265 nan 8.210 nan 0.000 0.425 420 P HA 0.310 nan 4.420 nan 0.000 0.276 420 P C -0.768 176.573 177.300 0.067 0.000 1.244 420 P CA -0.127 63.014 63.100 0.068 0.000 0.801 420 P CB 1.194 32.916 31.700 0.038 0.000 1.006 421 T N 1.673 116.309 114.554 0.136 0.000 2.949 421 T HA 0.401 4.751 4.350 -0.000 0.000 0.300 421 T C -0.158 174.662 174.700 0.199 0.000 0.988 421 T CA -0.447 61.727 62.100 0.123 0.000 0.993 421 T CB 0.390 69.321 68.868 0.105 0.000 0.984 421 T HN 0.173 nan 8.240 nan 0.000 0.442 422 L N 4.206 125.457 121.223 0.048 0.000 2.276 422 L HA 0.582 4.921 4.340 -0.000 0.000 0.286 422 L C -0.351 176.579 176.870 0.100 0.000 1.061 422 L CA -0.755 54.106 54.840 0.034 0.000 0.807 422 L CB 0.610 42.583 42.059 -0.144 0.000 1.177 422 L HN 0.374 nan 8.230 nan 0.000 0.429 423 L N 4.372 125.715 121.223 0.201 0.000 2.346 423 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 423 L C -0.687 176.255 176.870 0.119 0.000 1.006 423 L CA -0.764 54.156 54.840 0.134 0.000 0.817 423 L CB 2.163 44.301 42.059 0.132 0.000 1.272 423 L HN 0.389 nan 8.230 nan 0.000 0.421 424 L N 2.915 124.155 121.223 0.029 0.000 2.280 424 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 424 L C -1.066 175.724 176.870 -0.133 0.000 1.023 424 L CA 0.242 55.105 54.840 0.040 0.000 0.819 424 L CB 0.764 42.855 42.059 0.052 0.000 1.212 424 L HN 0.226 nan 8.230 nan 0.000 0.420 425 F N 4.835 124.787 119.950 0.004 0.000 2.450 425 F HA 0.633 5.160 4.527 -0.000 0.000 0.332 425 F C 0.327 176.119 175.800 -0.013 0.000 1.093 425 F CA -0.505 57.496 58.000 0.002 0.000 1.003 425 F CB 1.525 40.510 39.000 -0.025 0.000 1.151 425 F HN 0.246 nan 8.300 nan 0.000 0.474 426 K N 2.792 123.292 120.400 0.166 0.000 2.615 426 K HA 0.183 4.502 4.320 -0.000 0.000 0.249 426 K C -0.875 175.780 176.600 0.092 0.000 0.977 426 K CA -0.488 55.856 56.287 0.094 0.000 0.833 426 K CB 1.192 33.715 32.500 0.038 0.000 1.208 426 K HN 0.725 nan 8.250 nan 0.000 0.443 427 N N 2.027 120.773 118.700 0.077 0.000 2.740 427 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 427 N C 0.597 176.164 175.510 0.095 0.000 1.062 427 N CA 1.573 54.660 53.050 0.061 0.000 0.704 427 N CB -1.108 37.399 38.487 0.033 0.000 0.968 427 N HN 1.086 nan 8.380 nan 0.000 0.547 428 G N -1.115 107.775 108.800 0.150 0.000 2.179 428 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 428 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 428 G C -0.163 174.895 174.900 0.262 0.000 0.977 428 G CA 0.738 45.961 45.100 0.205 0.000 0.641 428 G HN 0.573 nan 8.290 nan 0.000 0.533 429 E N -0.286 120.038 120.200 0.207 0.000 2.191 429 E HA 0.508 4.858 4.350 -0.000 0.000 0.274 429 E C -0.079 176.552 176.600 0.052 0.000 0.948 429 E CA -0.910 55.573 56.400 0.138 0.000 0.802 429 E CB 2.377 32.121 29.700 0.075 0.000 1.137 429 E HN 0.071 nan 8.360 nan 0.000 0.397 430 V N 3.185 123.061 119.914 -0.062 0.000 2.387 430 V HA 0.056 4.176 4.120 -0.000 0.000 0.260 430 V C 0.947 176.947 176.094 -0.157 0.000 1.054 430 V CA 0.304 62.412 62.300 -0.320 0.000 0.967 430 V CB 0.352 32.004 31.823 -0.286 0.000 1.036 430 V HN 0.889 nan 8.190 nan 0.000 0.481 431 A N 4.370 127.098 122.820 -0.154 0.000 1.898 431 A HA 0.588 4.907 4.320 -0.000 0.000 0.214 431 A C 1.132 178.659 177.584 -0.095 0.000 1.183 431 A CA 1.218 53.197 52.037 -0.096 0.000 0.622 431 A CB 0.085 19.027 19.000 -0.095 0.000 0.824 431 A HN 1.210 nan 8.150 nan 0.000 0.444 432 A N -2.706 120.063 122.820 -0.084 0.000 2.608 432 A HA 0.620 4.940 4.320 -0.000 0.000 0.292 432 A C -0.658 177.046 177.584 0.200 0.000 1.066 432 A CA -0.200 51.847 52.037 0.017 0.000 0.676 432 A CB 0.626 19.519 19.000 -0.178 0.000 1.277 432 A HN 0.121 nan 8.150 nan 0.000 0.413 433 T N 0.963 115.677 114.554 0.265 0.000 2.876 433 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 433 T C -0.883 173.884 174.700 0.113 0.000 1.014 433 T CA -0.423 61.783 62.100 0.176 0.000 0.986 433 T CB 1.551 70.465 68.868 0.076 0.000 1.021 433 T HN 0.709 nan 8.240 nan 0.000 0.458 434 K N 2.365 122.688 120.400 -0.129 0.000 2.601 434 K HA 0.584 4.904 4.320 -0.000 0.000 0.249 434 K C -1.594 174.904 176.600 -0.170 0.000 0.966 434 K CA -0.539 55.563 56.287 -0.308 0.000 0.827 434 K CB 1.096 33.050 32.500 -0.910 0.000 1.178 434 K HN 0.375 nan 8.250 nan 0.000 0.437 435 V N 3.965 123.823 119.914 -0.094 0.000 2.439 435 V HA 0.826 4.946 4.120 -0.000 0.000 0.282 435 V C 0.595 176.657 176.094 -0.052 0.000 1.039 435 V CA 0.599 62.870 62.300 -0.048 0.000 0.913 435 V CB 0.585 32.398 31.823 -0.017 0.000 0.983 435 V HN 1.016 nan 8.190 nan 0.000 0.460 436 G N 3.996 112.775 108.800 -0.035 0.000 2.756 436 G HA2 0.263 4.223 3.960 -0.000 0.000 0.678 436 G HA3 0.263 4.223 3.960 -0.000 0.000 0.678 436 G C -0.093 174.778 174.900 -0.050 0.000 1.349 436 G CA -0.364 44.719 45.100 -0.028 0.000 0.847 436 G HN 1.521 nan 8.290 nan 0.000 0.548 437 A N -0.258 122.541 122.820 -0.035 0.000 2.425 437 A HA 0.841 5.161 4.320 -0.000 0.000 0.242 437 A C 0.747 178.300 177.584 -0.052 0.000 1.077 437 A CA 0.961 52.972 52.037 -0.043 0.000 0.781 437 A CB 0.178 19.163 19.000 -0.026 0.000 1.020 437 A HN 2.323 nan 8.150 nan 0.000 0.494 438 L N -0.980 120.208 121.223 -0.058 0.000 2.720 438 L HA 0.766 5.106 4.340 -0.000 0.000 0.261 438 L C -0.106 176.740 176.870 -0.039 0.000 1.046 438 L CA -0.695 54.115 54.840 -0.051 0.000 0.886 438 L CB 1.446 43.461 42.059 -0.072 0.000 1.493 438 L HN 0.769 nan 8.230 nan 0.000 0.407 439 S N -0.391 115.295 115.700 -0.025 0.000 2.624 439 S HA 0.223 4.693 4.470 -0.000 0.000 0.263 439 S C 0.765 175.357 174.600 -0.013 0.000 1.287 439 S CA -0.029 58.162 58.200 -0.015 0.000 0.990 439 S CB 1.383 64.580 63.200 -0.005 0.000 0.950 439 S HN 0.909 nan 8.310 nan 0.000 0.561 440 K N 0.810 121.206 120.400 -0.005 0.000 2.057 440 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 440 K C 2.115 178.730 176.600 0.024 0.000 1.049 440 K CA 1.483 57.773 56.287 0.006 0.000 0.931 440 K CB -1.170 31.337 32.500 0.011 0.000 0.714 440 K HN 0.839 nan 8.250 nan 0.000 0.440 441 G N 0.432 109.246 108.800 0.023 0.000 2.422 441 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 441 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 441 G C 1.281 176.204 174.900 0.038 0.000 1.140 441 G CA 0.433 45.553 45.100 0.033 0.000 0.775 441 G HN 0.389 nan 8.290 nan 0.000 0.545 442 Q N -0.877 118.939 119.800 0.026 0.000 2.172 442 Q HA 0.052 4.391 4.340 -0.000 0.000 0.200 442 Q C 2.397 178.429 176.000 0.053 0.000 0.964 442 Q CA 0.655 56.477 55.803 0.032 0.000 0.855 442 Q CB -0.149 28.593 28.738 0.008 0.000 0.918 442 Q HN 0.411 nan 8.270 nan 0.000 0.444 443 L N 1.022 122.263 121.223 0.029 0.000 2.072 443 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 443 L C 1.704 178.630 176.870 0.093 0.000 1.079 443 L CA 1.800 56.664 54.840 0.040 0.000 0.752 443 L CB -0.184 41.859 42.059 -0.027 0.000 0.906 443 L HN -0.038 nan 8.230 nan 0.000 0.436 444 K N -0.474 119.971 120.400 0.075 0.000 2.097 444 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 444 K C 1.977 178.638 176.600 0.102 0.000 1.049 444 K CA 1.643 57.994 56.287 0.107 0.000 0.933 444 K CB -0.116 32.463 32.500 0.132 0.000 0.717 444 K HN 0.451 nan 8.250 nan 0.000 0.442 445 E N 0.062 120.318 120.200 0.093 0.000 2.085 445 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 445 E C 1.817 178.472 176.600 0.093 0.000 0.994 445 E CA 1.181 57.629 56.400 0.080 0.000 0.801 445 E CB -0.156 29.590 29.700 0.076 0.000 0.743 445 E HN 0.255 nan 8.360 nan 0.000 0.453 446 F N 1.146 121.081 119.950 -0.026 0.000 2.102 446 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 446 F C 1.934 177.702 175.800 -0.053 0.000 1.105 446 F CA 1.004 58.980 58.000 -0.040 0.000 1.239 446 F CB 0.036 39.007 39.000 -0.050 0.000 0.991 446 F HN -0.024 nan 8.300 nan 0.000 0.474 447 L N 0.515 121.724 121.223 -0.024 0.000 2.017 447 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 447 L C 2.123 178.936 176.870 -0.095 0.000 1.073 447 L CA 1.728 56.481 54.840 -0.144 0.000 0.745 447 L CB -1.708 40.223 42.059 -0.214 0.000 0.894 447 L HN 0.140 nan 8.230 nan 0.000 0.432 448 D N -0.195 120.202 120.400 -0.006 0.000 2.149 448 D HA -0.135 4.504 4.640 -0.000 0.000 0.198 448 D C 2.169 178.433 176.300 -0.060 0.000 0.990 448 D CA 1.434 55.436 54.000 0.004 0.000 0.839 448 D CB 0.051 40.871 40.800 0.034 0.000 0.948 448 D HN 0.304 nan 8.370 nan 0.000 0.460 449 A N 0.178 122.937 122.820 -0.100 0.000 2.016 449 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 449 A C 1.790 179.262 177.584 -0.187 0.000 1.162 449 A CA 0.946 52.907 52.037 -0.126 0.000 0.662 449 A CB 0.027 18.960 19.000 -0.111 0.000 0.812 449 A HN 0.125 nan 8.150 nan 0.000 0.450 450 N N -1.309 117.232 118.700 -0.265 0.000 2.210 450 N HA 0.213 4.953 4.740 -0.000 0.000 0.203 450 N C -0.465 174.923 175.510 -0.203 0.000 1.175 450 N CA 0.079 52.955 53.050 -0.291 0.000 0.894 450 N CB 0.717 38.896 38.487 -0.513 0.000 1.041 450 N HN 0.304 nan 8.380 nan 0.000 0.506 451 L N 1.824 122.954 121.223 -0.154 0.000 2.277 451 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 451 L C -0.044 176.788 176.870 -0.063 0.000 1.028 451 L CA -0.590 54.200 54.840 -0.082 0.000 0.835 451 L CB 1.318 43.359 42.059 -0.028 0.000 1.215 451 L HN -0.052 nan 8.230 nan 0.000 0.425 452 A N 2.744 125.517 122.820 -0.077 0.000 2.524 452 A HA 0.470 4.790 4.320 -0.000 0.000 0.250 452 A C 1.246 178.810 177.584 -0.033 0.000 1.078 452 A CA 0.748 52.735 52.037 -0.084 0.000 0.761 452 A CB 0.045 18.985 19.000 -0.101 0.000 1.012 452 A HN 1.121 nan 8.150 nan 0.000 0.500 453 G N 1.445 110.228 108.800 -0.028 0.000 2.195 453 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 453 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 453 G C 1.449 176.346 174.900 -0.004 0.000 0.984 453 G CA 1.123 46.218 45.100 -0.010 0.000 0.633 453 G HN 2.052 nan 8.290 nan 0.000 0.525 454 S N 0.144 115.855 115.700 0.018 0.000 2.402 454 S HA 0.345 4.815 4.470 -0.000 0.000 0.229 454 S C 2.442 177.040 174.600 -0.002 0.000 1.021 454 S CA 1.731 59.965 58.200 0.055 0.000 0.974 454 S CB -0.221 63.091 63.200 0.186 0.000 0.800 454 S HN 1.731 nan 8.310 nan 0.000 0.484 455 A N 0.355 123.173 122.820 -0.002 0.000 2.044 455 A HA 0.653 4.973 4.320 -0.000 0.000 0.213 455 A C 0.907 178.474 177.584 -0.029 0.000 1.169 455 A CA 0.377 52.404 52.037 -0.017 0.000 0.724 455 A CB -0.048 18.949 19.000 -0.004 0.000 0.840 455 A HN 0.656 nan 8.150 nan 0.000 0.463 456 M N 0.325 119.911 119.600 -0.024 0.000 2.333 456 M HA 0.238 4.718 4.480 -0.000 0.000 0.286 456 M C -2.005 174.285 176.300 -0.016 0.000 1.113 456 M CA -0.523 54.764 55.300 -0.022 0.000 0.959 456 M CB 1.473 34.067 32.600 -0.011 0.000 1.776 456 M HN 0.020 nan 8.290 nan 0.000 0.492 457 E N 2.631 122.819 120.200 -0.021 0.000 2.299 457 E HA 0.150 4.500 4.350 -0.000 0.000 0.272 457 E C -0.476 176.128 176.600 0.007 0.000 1.043 457 E CA 0.113 56.506 56.400 -0.012 0.000 0.895 457 E CB 1.415 31.096 29.700 -0.031 0.000 1.011 457 E HN 0.583 nan 8.360 nan 0.000 0.432 458 S N 1.467 117.181 115.700 0.023 0.000 2.610 458 S HA 0.120 4.590 4.470 -0.000 0.000 0.273 458 S C 1.314 175.946 174.600 0.053 0.000 1.274 458 S CA -0.257 57.967 58.200 0.040 0.000 1.023 458 S CB 0.726 63.957 63.200 0.053 0.000 0.962 458 S HN 0.542 nan 8.310 nan 0.000 0.523 459 T N 0.738 115.327 114.554 0.058 0.000 3.118 459 T HA 0.113 4.463 4.350 -0.000 0.000 0.260 459 T C 0.419 175.173 174.700 0.090 0.000 1.139 459 T CA 0.156 62.311 62.100 0.092 0.000 1.085 459 T CB -0.379 68.540 68.868 0.085 0.000 0.934 459 T HN 0.296 nan 8.240 nan 0.000 0.518 460 V N 2.496 122.414 119.914 0.007 0.000 2.407 460 V HA 0.510 4.630 4.120 -0.000 0.000 0.278 460 V C -0.090 176.029 176.094 0.043 0.000 1.037 460 V CA -0.984 61.257 62.300 -0.099 0.000 0.900 460 V CB 1.289 32.940 31.823 -0.287 0.000 0.983 460 V HN 0.533 nan 8.190 nan 0.000 0.459 461 M N 5.697 125.320 119.600 0.038 0.000 2.336 461 M HA 0.710 5.190 4.480 -0.000 0.000 0.342 461 M C -1.343 174.908 176.300 -0.081 0.000 1.128 461 M CA -0.442 54.882 55.300 0.041 0.000 1.016 461 M CB 1.853 34.531 32.600 0.131 0.000 1.665 461 M HN 0.515 nan 8.290 nan 0.000 0.445 462 V N 6.950 126.785 119.914 -0.132 0.000 2.417 462 V HA 0.504 4.624 4.120 -0.000 0.000 0.291 462 V C -0.979 174.956 176.094 -0.265 0.000 1.024 462 V CA -0.678 61.392 62.300 -0.384 0.000 0.861 462 V CB 1.688 33.192 31.823 -0.531 0.000 0.985 462 V HN 0.888 nan 8.190 nan 0.000 0.436 463 L N 8.043 129.088 121.223 -0.296 0.000 2.265 463 L HA 0.625 4.965 4.340 -0.000 0.000 0.289 463 L C 0.212 176.955 176.870 -0.211 0.000 1.033 463 L CA -0.355 54.355 54.840 -0.217 0.000 0.814 463 L CB 1.109 43.042 42.059 -0.210 0.000 1.203 463 L HN 0.555 nan 8.230 nan 0.000 0.423 464 R N 2.398 122.802 120.500 -0.160 0.000 2.589 464 R HA 0.337 4.676 4.340 -0.000 0.000 0.293 464 R C 0.214 176.450 176.300 -0.105 0.000 0.963 464 R CA -0.888 55.138 56.100 -0.123 0.000 0.905 464 R CB 1.115 31.360 30.300 -0.091 0.000 1.144 464 R HN 0.615 nan 8.270 nan 0.000 0.459 465 N N 0.906 119.556 118.700 -0.084 0.000 2.829 465 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 465 N C 0.196 175.661 175.510 -0.074 0.000 1.090 465 N CA 1.115 54.121 53.050 -0.073 0.000 0.781 465 N CB -0.639 37.797 38.487 -0.084 0.000 1.124 465 N HN 0.817 nan 8.380 nan 0.000 0.559 466 M N -1.253 118.291 119.600 -0.093 0.000 2.287 466 M HA 0.221 4.701 4.480 -0.000 0.000 0.266 466 M C 0.175 176.447 176.300 -0.047 0.000 1.079 466 M CA 0.969 56.206 55.300 -0.105 0.000 1.146 466 M CB 0.388 32.868 32.600 -0.200 0.000 1.374 466 M HN 0.037 nan 8.290 nan 0.000 0.435 467 V N 0.041 119.931 119.914 -0.040 0.000 3.087 467 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 467 V C -1.827 174.262 176.094 -0.010 0.000 1.187 467 V CA -0.972 61.321 62.300 -0.013 0.000 0.999 467 V CB 2.378 34.192 31.823 -0.016 0.000 1.049 467 V HN 0.191 nan 8.190 nan 0.000 0.431 468 D N 4.195 124.597 120.400 0.003 0.000 2.210 468 D HA 0.480 5.120 4.640 -0.000 0.000 0.249 468 D C -1.756 174.542 176.300 -0.004 0.000 1.062 468 D CA -1.481 52.520 54.000 0.001 0.000 0.891 468 D CB 2.368 43.175 40.800 0.011 0.000 1.186 468 D HN 0.282 nan 8.370 nan 0.000 0.432 469 P HA -0.176 nan 4.420 nan 0.000 0.217 469 P C 0.920 178.215 177.300 -0.008 0.000 1.148 469 P CA 1.742 64.833 63.100 -0.015 0.000 0.828 469 P CB 0.055 31.741 31.700 -0.023 0.000 0.783 470 K N -0.251 120.148 120.400 -0.003 0.000 2.362 470 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 470 K C 1.424 178.027 176.600 0.005 0.000 1.046 470 K CA 1.615 57.903 56.287 0.001 0.000 0.952 470 K CB -1.327 31.176 32.500 0.004 0.000 0.753 470 K HN 0.208 nan 8.250 nan 0.000 0.466 471 D N -0.459 119.945 120.400 0.007 0.000 2.360 471 D HA 0.166 4.806 4.640 -0.000 0.000 0.210 471 D C 0.221 176.527 176.300 0.009 0.000 1.047 471 D CA -0.172 53.835 54.000 0.012 0.000 0.854 471 D CB 0.075 40.886 40.800 0.019 0.000 0.936 471 D HN 0.489 nan 8.370 nan 0.000 0.514 472 I N 2.797 123.369 120.570 0.004 0.000 2.598 472 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 472 I C 0.542 176.662 176.117 0.005 0.000 1.140 472 I CA 0.210 61.511 61.300 0.002 0.000 1.420 472 I CB 0.403 38.402 38.000 -0.002 0.000 1.387 472 I HN -0.059 nan 8.210 nan 0.000 0.553 473 D N 3.412 123.816 120.400 0.007 0.000 2.781 473 D HA 0.184 4.824 4.640 -0.000 0.000 0.295 473 D C 0.113 176.417 176.300 0.008 0.000 1.143 473 D CA -0.549 53.456 54.000 0.007 0.000 1.076 473 D CB 0.492 41.298 40.800 0.010 0.000 1.444 473 D HN 0.229 nan 8.370 nan 0.000 0.567 474 D N -0.824 119.581 120.400 0.008 0.000 2.224 474 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 474 D C 0.724 177.029 176.300 0.009 0.000 0.965 474 D CA 0.846 54.850 54.000 0.008 0.000 0.852 474 D CB 0.048 40.852 40.800 0.006 0.000 0.947 474 D HN 0.355 nan 8.370 nan 0.000 0.494 475 D N 0.050 120.456 120.400 0.010 0.000 2.323 475 D HA -0.072 4.568 4.640 -0.000 0.000 0.209 475 D C 2.142 178.450 176.300 0.012 0.000 0.973 475 D CA -0.028 53.979 54.000 0.012 0.000 0.874 475 D CB 0.123 40.932 40.800 0.015 0.000 0.930 475 D HN 0.167 nan 8.370 nan 0.000 0.521 476 L N 1.635 122.864 121.223 0.010 0.000 2.017 476 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 476 L C 2.171 179.042 176.870 0.002 0.000 1.073 476 L CA 1.799 56.643 54.840 0.007 0.000 0.745 476 L CB -0.479 41.582 42.059 0.004 0.000 0.894 476 L HN -0.078 nan 8.230 nan 0.000 0.432 477 E N -0.995 119.208 120.200 0.004 0.000 2.085 477 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 477 E C 2.047 178.647 176.600 -0.001 0.000 0.994 477 E CA 1.152 57.554 56.400 0.003 0.000 0.801 477 E CB -0.438 29.267 29.700 0.009 0.000 0.743 477 E HN 0.634 nan 8.360 nan 0.000 0.453 478 G N 0.414 109.216 108.800 0.003 0.000 2.408 478 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 478 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 478 G C 1.287 176.191 174.900 0.007 0.000 1.150 478 G CA 0.750 45.852 45.100 0.004 0.000 0.776 478 G HN 0.296 nan 8.290 nan 0.000 0.542 479 E N -0.166 120.040 120.200 0.011 0.000 2.072 479 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 479 E C 2.723 179.334 176.600 0.018 0.000 0.985 479 E CA 0.795 57.208 56.400 0.021 0.000 0.801 479 E CB -0.063 29.654 29.700 0.029 0.000 0.750 479 E HN 0.275 nan 8.360 nan 0.000 0.452 480 V N 1.071 120.983 119.914 -0.003 0.000 2.343 480 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 480 V C 2.250 178.342 176.094 -0.005 0.000 1.051 480 V CA 2.136 64.425 62.300 -0.018 0.000 1.036 480 V CB -0.710 31.086 31.823 -0.045 0.000 0.654 480 V HN 0.350 nan 8.190 nan 0.000 0.451 481 T N -0.517 114.029 114.554 -0.013 0.000 2.652 481 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 481 T C 1.942 176.644 174.700 0.003 0.000 1.039 481 T CA 1.902 63.990 62.100 -0.019 0.000 1.153 481 T CB -0.243 68.613 68.868 -0.019 0.000 0.863 481 T HN 0.425 nan 8.240 nan 0.000 0.428 482 E N 0.848 121.053 120.200 0.009 0.000 2.110 482 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 482 E C 2.290 178.895 176.600 0.008 0.000 0.988 482 E CA 0.916 57.321 56.400 0.009 0.000 0.804 482 E CB -0.159 29.548 29.700 0.011 0.000 0.745 482 E HN 0.327 nan 8.360 nan 0.000 0.458 483 E N -0.519 119.701 120.200 0.033 0.000 2.047 483 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 483 E C 1.866 178.490 176.600 0.040 0.000 0.987 483 E CA 1.195 57.628 56.400 0.055 0.000 0.799 483 E CB -0.252 29.521 29.700 0.122 0.000 0.752 483 E HN 0.331 nan 8.360 nan 0.000 0.449 484 C N 0.071 119.449 119.300 0.129 0.000 2.481 484 C HA 0.082 4.542 4.460 -0.000 0.000 0.275 484 C C 2.435 177.587 174.990 0.270 0.000 1.419 484 C CA 0.366 59.582 59.018 0.330 0.000 1.773 484 C CB -1.163 26.772 27.740 0.325 0.000 1.862 484 C HN 0.509 nan 8.230 nan 0.000 0.530 485 G N 0.825 109.676 108.800 0.085 0.000 2.479 485 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 485 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 485 G C 1.638 176.518 174.900 -0.035 0.000 1.115 485 G CA 0.732 45.868 45.100 0.061 0.000 0.757 485 G HN 0.519 nan 8.290 nan 0.000 0.560 486 K N -0.371 119.879 120.400 -0.250 0.000 2.152 486 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 486 K C 1.712 178.067 176.600 -0.409 0.000 1.048 486 K CA 1.087 57.106 56.287 -0.446 0.000 0.933 486 K CB -0.227 31.806 32.500 -0.778 0.000 0.721 486 K HN 0.447 nan 8.250 nan 0.000 0.447 487 F N -1.252 118.738 119.950 0.068 0.000 2.714 487 F HA 0.315 4.842 4.527 -0.000 0.000 0.294 487 F C 1.170 176.923 175.800 -0.078 0.000 1.120 487 F CA 0.232 58.207 58.000 -0.041 0.000 1.398 487 F CB 0.504 39.420 39.000 -0.140 0.000 1.120 487 F HN 0.022 nan 8.300 nan 0.000 0.589 488 G N -0.642 108.275 108.800 0.196 0.000 2.327 488 G HA2 0.453 4.413 3.960 -0.000 0.000 0.291 488 G HA3 0.453 4.413 3.960 -0.000 0.000 0.291 488 G C -1.645 173.439 174.900 0.307 0.000 1.290 488 G CA -0.560 44.653 45.100 0.188 0.000 0.857 488 G HN 0.195 nan 8.290 nan 0.000 0.520 489 A N -0.439 122.537 122.820 0.260 0.000 2.451 489 A HA 0.570 4.890 4.320 -0.000 0.000 0.266 489 A C 0.276 177.992 177.584 0.219 0.000 1.119 489 A CA -0.089 52.065 52.037 0.195 0.000 0.786 489 A CB 0.337 19.412 19.000 0.126 0.000 1.061 489 A HN 1.488 nan 8.150 nan 0.000 0.503 490 V N 4.729 124.687 119.914 0.072 0.000 2.385 490 V HA 0.081 4.200 4.120 -0.000 0.000 0.269 490 V C 0.721 176.770 176.094 -0.075 0.000 1.043 490 V CA -0.355 61.870 62.300 -0.125 0.000 0.906 490 V CB 0.651 32.370 31.823 -0.172 0.000 0.995 490 V HN 0.993 nan 8.190 nan 0.000 0.467 491 N N 3.297 121.946 118.700 -0.085 0.000 2.132 491 N HA 0.080 4.820 4.740 -0.000 0.000 0.187 491 N C 0.761 176.259 175.510 -0.020 0.000 1.038 491 N CA 1.107 54.144 53.050 -0.022 0.000 0.846 491 N CB 0.092 38.586 38.487 0.011 0.000 1.012 491 N HN 0.497 nan 8.380 nan 0.000 0.429 492 R N -0.178 120.300 120.500 -0.037 0.000 2.626 492 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 492 R C -1.774 174.516 176.300 -0.018 0.000 1.031 492 R CA -0.510 55.596 56.100 0.011 0.000 0.898 492 R CB 2.411 32.777 30.300 0.110 0.000 1.222 492 R HN -0.161 nan 8.270 nan 0.000 0.455 493 V N 5.003 124.920 119.914 0.005 0.000 2.444 493 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 493 V C -0.141 175.999 176.094 0.076 0.000 1.022 493 V CA -0.631 61.678 62.300 0.015 0.000 0.850 493 V CB 1.938 33.746 31.823 -0.024 0.000 0.992 493 V HN 0.561 nan 8.190 nan 0.000 0.426 494 I N 5.717 126.379 120.570 0.153 0.000 2.355 494 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 494 I C -0.476 175.772 176.117 0.219 0.000 0.999 494 I CA -0.572 60.835 61.300 0.177 0.000 1.163 494 I CB 1.690 39.792 38.000 0.170 0.000 1.316 494 I HN 0.359 nan 8.210 nan 0.000 0.454 495 I N 7.169 127.830 120.570 0.151 0.000 2.278 495 I HA 0.104 4.274 4.170 -0.000 0.000 0.296 495 I C -0.413 175.818 176.117 0.190 0.000 1.121 495 I CA -0.255 61.124 61.300 0.132 0.000 1.267 495 I CB -0.684 37.352 38.000 0.060 0.000 1.447 495 I HN 0.452 nan 8.210 nan 0.000 0.509 496 Y N 6.395 126.761 120.300 0.110 0.000 2.330 496 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 496 Y C -0.099 175.844 175.900 0.072 0.000 1.036 496 Y CA -0.475 57.696 58.100 0.119 0.000 1.125 496 Y CB 1.149 39.773 38.460 0.274 0.000 1.194 496 Y HN 0.491 nan 8.280 nan 0.000 0.469 497 Q N 5.158 124.644 119.800 -0.524 0.000 2.331 497 Q HA 0.328 4.668 4.340 -0.000 0.000 0.267 497 Q C -1.308 174.321 176.000 -0.619 0.000 1.006 497 Q CA -0.795 54.760 55.803 -0.414 0.000 0.818 497 Q CB 2.442 31.051 28.738 -0.215 0.000 1.276 497 Q HN 0.678 nan 8.270 nan 0.000 0.450 498 E N 2.386 122.370 120.200 -0.360 0.000 2.256 498 E HA 0.203 4.553 4.350 -0.000 0.000 0.268 498 E C -1.070 175.475 176.600 -0.092 0.000 0.877 498 E CA -0.687 55.572 56.400 -0.234 0.000 0.757 498 E CB 1.268 30.930 29.700 -0.064 0.000 1.183 498 E HN 0.335 nan 8.360 nan 0.000 0.418 499 K N 2.630 122.993 120.400 -0.062 0.000 2.361 499 K HA -0.005 4.315 4.320 -0.000 0.000 0.283 499 K C 0.202 176.802 176.600 0.001 0.000 1.078 499 K CA 0.237 56.509 56.287 -0.025 0.000 1.041 499 K CB 0.403 32.893 32.500 -0.016 0.000 0.932 499 K HN 0.570 nan 8.250 nan 0.000 0.462 500 Q N 2.788 122.590 119.800 0.003 0.000 3.151 500 Q HA 0.205 4.545 4.340 -0.000 0.000 0.277 500 Q C 1.061 177.075 176.000 0.023 0.000 1.343 500 Q CA 0.466 56.279 55.803 0.018 0.000 0.925 500 Q CB -0.365 28.381 28.738 0.013 0.000 1.771 500 Q HN 0.985 nan 8.270 nan 0.000 0.514 501 G N -0.650 108.167 108.800 0.028 0.000 2.792 501 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.201 501 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.201 501 G C 0.356 175.269 174.900 0.022 0.000 1.322 501 G CA 0.318 45.434 45.100 0.027 0.000 0.910 501 G HN 1.656 nan 8.290 nan 0.000 0.535 502 E N 0.325 120.534 120.200 0.015 0.000 7.563 502 E HA 0.361 4.711 4.350 -0.000 0.000 0.460 502 E C -0.102 176.505 176.600 0.012 0.000 0.344 502 E CA 2.834 59.240 56.400 0.011 0.000 0.625 502 E CB -1.015 28.692 29.700 0.010 0.000 0.965 502 E HN 1.931 nan 8.360 nan 0.000 0.289 503 E N 1.365 121.570 120.200 0.009 0.000 2.446 503 E HA 0.939 5.289 4.350 -0.000 0.000 0.267 503 E C 0.742 177.344 176.600 0.005 0.000 0.955 503 E CA 1.200 57.604 56.400 0.006 0.000 0.842 503 E CB 0.642 30.345 29.700 0.005 0.000 1.504 503 E HN 1.458 nan 8.360 nan 0.000 0.438 504 E N -0.831 119.371 120.200 0.003 0.000 0.426 504 E HA 0.263 4.613 4.350 -0.000 0.000 0.136 504 E C -1.321 175.279 176.600 -0.000 0.000 2.531 504 E CA 0.260 56.661 56.400 0.002 0.000 1.502 504 E CB -0.771 28.931 29.700 0.003 0.000 0.392 504 E HN 0.636 nan 8.360 nan 0.000 0.900 505 D N 0.342 120.741 120.400 -0.001 0.000 2.945 505 D HA 0.676 5.316 4.640 -0.000 0.000 0.369 505 D C -0.269 176.028 176.300 -0.006 0.000 1.294 505 D CA 1.526 55.523 54.000 -0.004 0.000 0.778 505 D CB 0.740 41.538 40.800 -0.004 0.000 1.188 505 D HN 1.517 nan 8.370 nan 0.000 0.479 506 A N 0.084 122.901 122.820 -0.005 0.000 2.388 506 A HA 0.276 4.596 4.320 -0.000 0.000 0.275 506 A C -0.996 176.587 177.584 -0.001 0.000 1.011 506 A CA -0.810 51.223 52.037 -0.006 0.000 0.532 506 A CB -0.156 18.840 19.000 -0.006 0.000 1.606 506 A HN 0.138 nan 8.150 nan 0.000 0.736 507 E N 0.525 120.725 120.200 0.000 0.000 2.369 507 E HA 0.573 4.923 4.350 -0.000 0.000 0.255 507 E C -0.376 176.216 176.600 -0.012 0.000 1.172 507 E CA -0.536 55.862 56.400 -0.004 0.000 0.932 507 E CB 0.501 30.201 29.700 0.000 0.000 1.040 507 E HN 0.499 nan 8.360 nan 0.000 0.454 508 I N 2.174 122.733 120.570 -0.019 0.000 2.331 508 I HA 0.259 4.428 4.170 -0.000 0.000 0.292 508 I C 0.274 176.372 176.117 -0.031 0.000 0.998 508 I CA -0.739 60.540 61.300 -0.035 0.000 1.267 508 I CB 0.137 38.110 38.000 -0.045 0.000 1.386 508 I HN 0.589 nan 8.210 nan 0.000 0.476 509 I N 4.306 124.856 120.570 -0.034 0.000 2.525 509 I HA 0.652 4.822 4.170 -0.000 0.000 0.301 509 I C -0.365 175.730 176.117 -0.036 0.000 0.992 509 I CA -0.898 60.388 61.300 -0.023 0.000 1.162 509 I CB 1.836 39.834 38.000 -0.002 0.000 1.332 509 I HN 0.097 nan 8.210 nan 0.000 0.458 510 V N 4.882 124.780 119.914 -0.026 0.000 2.394 510 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 510 V C 0.055 176.141 176.094 -0.015 0.000 1.031 510 V CA -0.606 61.681 62.300 -0.021 0.000 0.881 510 V CB 0.961 32.769 31.823 -0.025 0.000 0.982 510 V HN 0.692 nan 8.190 nan 0.000 0.451 511 K N 5.632 126.056 120.400 0.041 0.000 2.307 511 K HA 0.621 4.941 4.320 -0.000 0.000 0.263 511 K C -1.054 175.500 176.600 -0.076 0.000 0.973 511 K CA -0.490 55.754 56.287 -0.071 0.000 0.846 511 K CB 2.199 34.672 32.500 -0.045 0.000 1.100 511 K HN 0.531 nan 8.250 nan 0.000 0.438 512 I N 4.174 124.622 120.570 -0.203 0.000 2.306 512 I HA 0.223 4.393 4.170 -0.000 0.000 0.288 512 I C -0.575 175.390 176.117 -0.253 0.000 1.036 512 I CA -0.603 60.621 61.300 -0.126 0.000 1.221 512 I CB 0.240 38.175 38.000 -0.108 0.000 1.385 512 I HN 0.368 nan 8.210 nan 0.000 0.472 513 F N 5.848 125.753 119.950 -0.076 0.000 2.410 513 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 513 F C 0.216 175.914 175.800 -0.170 0.000 1.106 513 F CA -0.512 57.402 58.000 -0.144 0.000 1.163 513 F CB 1.240 40.192 39.000 -0.079 0.000 1.129 513 F HN 0.035 nan 8.300 nan 0.000 0.516 514 V N 3.191 123.044 119.914 -0.102 0.000 2.409 514 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 514 V C -0.408 175.457 176.094 -0.383 0.000 1.017 514 V CA -0.960 61.185 62.300 -0.259 0.000 0.841 514 V CB 1.400 33.048 31.823 -0.291 0.000 1.003 514 V HN 0.732 nan 8.190 nan 0.000 0.426 515 E N 4.514 124.468 120.200 -0.410 0.000 2.146 515 E HA 0.539 4.889 4.350 -0.000 0.000 0.282 515 E C -1.256 175.138 176.600 -0.344 0.000 0.989 515 E CA -0.450 55.742 56.400 -0.347 0.000 0.799 515 E CB 0.856 30.384 29.700 -0.287 0.000 1.088 515 E HN 0.482 nan 8.360 nan 0.000 0.397 516 F N 1.445 121.374 119.950 -0.036 0.000 2.410 516 F HA 0.130 4.657 4.527 -0.000 0.000 0.324 516 F C 2.002 177.809 175.800 0.012 0.000 1.093 516 F CA -0.212 57.791 58.000 0.006 0.000 1.028 516 F CB 1.284 40.297 39.000 0.022 0.000 1.309 516 F HN 0.614 nan 8.300 nan 0.000 0.499 517 S N 0.226 116.067 115.700 0.236 0.000 2.383 517 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 517 S C 0.322 174.991 174.600 0.114 0.000 1.026 517 S CA 0.700 58.981 58.200 0.135 0.000 0.981 517 S CB -0.166 63.099 63.200 0.109 0.000 0.818 517 S HN 0.522 nan 8.310 nan 0.000 0.472 518 I N -1.184 119.462 120.570 0.126 0.000 2.913 518 I HA 0.595 4.765 4.170 -0.000 0.000 0.302 518 I C 0.756 176.909 176.117 0.059 0.000 1.246 518 I CA -0.606 60.739 61.300 0.075 0.000 1.010 518 I CB 1.638 39.666 38.000 0.047 0.000 1.259 518 I HN 0.042 nan 8.210 nan 0.000 0.434 519 A N 2.837 125.677 122.820 0.034 0.000 2.019 519 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 519 A C 2.079 179.657 177.584 -0.010 0.000 1.164 519 A CA 2.135 54.183 52.037 0.018 0.000 0.644 519 A CB -0.968 18.036 19.000 0.007 0.000 0.805 519 A HN 0.912 nan 8.150 nan 0.000 0.449 520 S N 0.211 115.899 115.700 -0.019 0.000 2.382 520 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 520 S C 1.605 176.171 174.600 -0.058 0.000 1.027 520 S CA 1.434 59.621 58.200 -0.021 0.000 0.991 520 S CB -0.471 62.718 63.200 -0.018 0.000 0.823 520 S HN 0.719 nan 8.310 nan 0.000 0.469 521 E N 1.109 121.231 120.200 -0.130 0.000 2.072 521 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 521 E C 2.178 178.351 176.600 -0.710 0.000 0.982 521 E CA 1.520 57.719 56.400 -0.335 0.000 0.803 521 E CB -0.500 29.030 29.700 -0.282 0.000 0.755 521 E HN 0.620 nan 8.360 nan 0.000 0.453 522 T N 0.421 114.658 114.554 -0.529 0.000 2.746 522 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 522 T C 1.727 176.282 174.700 -0.242 0.000 1.039 522 T CA 1.331 63.205 62.100 -0.376 0.000 1.142 522 T CB -0.380 68.501 68.868 0.022 0.000 0.866 522 T HN 0.332 nan 8.240 nan 0.000 0.444 523 H N 1.585 120.520 119.070 -0.225 0.000 2.353 523 H HA -0.007 4.549 4.556 -0.000 0.000 0.300 523 H C 2.232 177.426 175.328 -0.223 0.000 1.090 523 H CA 1.420 57.363 56.048 -0.175 0.000 1.327 523 H CB 0.018 29.709 29.762 -0.118 0.000 1.383 523 H HN 0.302 nan 8.280 nan 0.000 0.508 524 K N 0.210 120.443 120.400 -0.279 0.000 2.032 524 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 524 K C 2.437 178.674 176.600 -0.605 0.000 1.048 524 K CA 1.155 57.247 56.287 -0.325 0.000 0.927 524 K CB -0.124 32.299 32.500 -0.127 0.000 0.712 524 K HN 0.258 nan 8.250 nan 0.000 0.441 525 A N 1.445 123.804 122.820 -0.769 0.000 1.858 525 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 525 A C 2.148 179.328 177.584 -0.674 0.000 1.190 525 A CA 1.440 52.810 52.037 -1.112 0.000 0.617 525 A CB -0.654 18.000 19.000 -0.577 0.000 0.827 525 A HN 0.199 nan 8.150 nan 0.000 0.443 526 I N -0.378 119.943 120.570 -0.415 0.000 2.208 526 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 526 I C 2.753 178.693 176.117 -0.295 0.000 1.097 526 I CA 1.338 62.471 61.300 -0.277 0.000 1.363 526 I CB -0.297 37.591 38.000 -0.188 0.000 1.051 526 I HN 0.370 nan 8.210 nan 0.000 0.413 527 Q N 0.317 119.878 119.800 -0.398 0.000 2.119 527 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 527 Q C 2.420 178.280 176.000 -0.234 0.000 0.972 527 Q CA 1.797 57.407 55.803 -0.323 0.000 0.847 527 Q CB -0.294 28.199 28.738 -0.408 0.000 0.903 527 Q HN 0.591 nan 8.270 nan 0.000 0.433 528 A N 0.007 122.638 122.820 -0.315 0.000 2.021 528 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 528 A C 1.995 179.522 177.584 -0.095 0.000 1.163 528 A CA 0.593 52.513 52.037 -0.195 0.000 0.676 528 A CB -0.114 18.745 19.000 -0.235 0.000 0.818 528 A HN 0.254 nan 8.150 nan 0.000 0.453 529 L N -1.136 119.992 121.223 -0.158 0.000 2.470 529 L HA 0.117 4.457 4.340 -0.000 0.000 0.219 529 L C 0.585 177.461 176.870 0.010 0.000 1.071 529 L CA -0.234 54.610 54.840 0.006 0.000 0.850 529 L CB -0.263 41.784 42.059 -0.019 0.000 1.040 529 L HN 0.276 nan 8.230 nan 0.000 0.475 530 N N 1.023 119.685 118.700 -0.064 0.000 2.411 530 N HA 0.097 4.837 4.740 -0.000 0.000 0.261 530 N C 1.071 176.557 175.510 -0.040 0.000 1.248 530 N CA 1.351 54.365 53.050 -0.059 0.000 0.885 530 N CB 0.726 39.166 38.487 -0.078 0.000 1.062 530 N HN 0.330 nan 8.380 nan 0.000 0.471 531 G N 2.255 111.019 108.800 -0.061 0.000 2.184 531 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 531 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 531 G C 0.152 175.002 174.900 -0.084 0.000 0.975 531 G CA 0.038 45.085 45.100 -0.088 0.000 0.642 531 G HN 0.604 nan 8.290 nan 0.000 0.536 532 R N -0.797 119.706 120.500 0.004 0.000 2.539 532 R HA 0.391 4.731 4.340 -0.000 0.000 0.275 532 R C -0.162 176.161 176.300 0.039 0.000 1.077 532 R CA -0.886 55.263 56.100 0.081 0.000 1.097 532 R CB 0.274 30.689 30.300 0.191 0.000 1.018 532 R HN 0.275 nan 8.270 nan 0.000 0.483 533 W N 2.493 123.780 121.300 -0.021 0.000 2.338 533 W HA 0.294 4.954 4.660 0.000 0.000 0.307 533 W C -0.334 176.081 176.519 -0.173 0.000 1.167 533 W CA -0.116 57.220 57.345 -0.016 0.000 1.208 533 W CB 0.531 29.963 29.460 -0.046 0.000 1.228 533 W HN 0.322 nan 8.180 nan 0.000 0.499 534 F N 2.896 122.964 119.950 0.196 0.000 2.496 534 F HA 0.441 4.968 4.527 -0.000 0.000 0.341 534 F C 0.666 176.554 175.800 0.146 0.000 1.134 534 F CA -1.191 56.891 58.000 0.137 0.000 0.968 534 F CB 1.404 40.444 39.000 0.067 0.000 1.205 534 F HN 0.563 nan 8.300 nan 0.000 0.436 535 A N 2.834 125.802 122.820 0.247 0.000 2.560 535 A HA 0.118 4.438 4.320 -0.000 0.000 0.299 535 A C 1.543 179.253 177.584 0.209 0.000 1.484 535 A CA 1.302 53.451 52.037 0.186 0.000 0.749 535 A CB -1.835 17.261 19.000 0.161 0.000 1.072 535 A HN 2.224 nan 8.150 nan 0.000 0.426 536 G N -2.029 106.947 108.800 0.293 0.000 2.176 536 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 536 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 536 G C 0.083 175.278 174.900 0.491 0.000 0.979 536 G CA 0.721 46.036 45.100 0.358 0.000 0.641 536 G HN 1.256 nan 8.290 nan 0.000 0.530 537 R N 0.012 120.733 120.500 0.369 0.000 2.494 537 R HA 0.496 4.836 4.340 -0.000 0.000 0.305 537 R C -0.224 175.916 176.300 -0.266 0.000 0.959 537 R CA -0.818 55.325 56.100 0.072 0.000 0.864 537 R CB 1.533 31.869 30.300 0.060 0.000 1.159 537 R HN 0.110 nan 8.270 nan 0.000 0.446 538 K N 3.527 123.437 120.400 -0.817 0.000 2.263 538 K HA 0.139 4.459 4.320 -0.000 0.000 0.282 538 K C -0.014 176.332 176.600 -0.423 0.000 1.089 538 K CA -0.431 55.239 56.287 -1.029 0.000 0.907 538 K CB 0.767 32.420 32.500 -1.412 0.000 1.148 538 K HN 0.446 nan 8.250 nan 0.000 0.470 539 V N 2.065 121.843 119.914 -0.227 0.000 2.649 539 V HA 0.320 4.440 4.120 -0.000 0.000 0.292 539 V C -0.161 175.858 176.094 -0.124 0.000 1.055 539 V CA -0.668 61.555 62.300 -0.127 0.000 1.023 539 V CB 1.500 33.278 31.823 -0.075 0.000 0.992 539 V HN 0.331 nan 8.190 nan 0.000 0.480 540 V N 5.302 125.148 119.914 -0.113 0.000 2.364 540 V HA 0.710 4.830 4.120 -0.000 0.000 0.272 540 V C 0.695 176.732 176.094 -0.094 0.000 1.036 540 V CA 0.262 62.507 62.300 -0.092 0.000 0.880 540 V CB 0.761 32.539 31.823 -0.075 0.000 0.991 540 V HN 1.308 nan 8.190 nan 0.000 0.460 541 A N 4.903 127.672 122.820 -0.085 0.000 2.303 541 A HA 0.850 5.169 4.320 -0.000 0.000 0.320 541 A C -0.360 177.181 177.584 -0.072 0.000 1.192 541 A CA -0.477 51.507 52.037 -0.090 0.000 0.821 541 A CB 0.960 19.903 19.000 -0.096 0.000 1.188 541 A HN 0.822 nan 8.150 nan 0.000 0.492 542 E N 0.934 121.101 120.200 -0.057 0.000 2.390 542 E HA 0.480 4.830 4.350 -0.000 0.000 0.277 542 E C -0.775 175.831 176.600 0.011 0.000 0.939 542 E CA -0.836 55.550 56.400 -0.023 0.000 0.769 542 E CB 2.358 32.051 29.700 -0.012 0.000 1.251 542 E HN 0.723 nan 8.360 nan 0.000 0.450 543 V N 0.570 120.500 119.914 0.028 0.000 2.740 543 V HA 0.268 4.388 4.120 -0.000 0.000 0.303 543 V C -0.559 175.604 176.094 0.115 0.000 1.054 543 V CA -0.104 62.233 62.300 0.061 0.000 1.106 543 V CB 0.151 31.998 31.823 0.041 0.000 0.957 543 V HN 0.626 nan 8.190 nan 0.000 0.486 544 Y N 1.785 122.095 120.300 0.016 0.000 2.376 544 Y HA 0.464 5.014 4.550 -0.000 0.000 0.340 544 Y C 0.169 176.108 175.900 0.065 0.000 0.965 544 Y CA -1.050 57.090 58.100 0.066 0.000 1.078 544 Y CB 1.596 40.152 38.460 0.161 0.000 1.193 544 Y HN 0.997 nan 8.280 nan 0.000 0.452 545 D N 3.853 124.030 120.400 -0.371 0.000 2.586 545 D HA -0.097 4.543 4.640 -0.000 0.000 0.234 545 D C 1.022 177.345 176.300 0.039 0.000 1.132 545 D CA 0.882 54.772 54.000 -0.184 0.000 0.860 545 D CB 1.044 41.680 40.800 -0.273 0.000 1.159 545 D HN 0.789 nan 8.370 nan 0.000 0.490 546 Q N 2.725 122.572 119.800 0.078 0.000 2.123 546 Q HA -0.187 4.153 4.340 -0.000 0.000 0.199 546 Q C 1.574 177.671 176.000 0.162 0.000 0.966 546 Q CA 1.080 56.972 55.803 0.149 0.000 0.845 546 Q CB 0.116 28.910 28.738 0.093 0.000 0.907 546 Q HN 0.758 nan 8.270 nan 0.000 0.439 547 E N -0.001 120.247 120.200 0.081 0.000 2.106 547 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 547 E C 2.033 178.670 176.600 0.061 0.000 0.984 547 E CA 0.685 57.119 56.400 0.057 0.000 0.806 547 E CB 0.161 29.873 29.700 0.020 0.000 0.750 547 E HN 0.269 nan 8.360 nan 0.000 0.458 548 R N -0.371 120.168 120.500 0.066 0.000 2.080 548 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 548 R C 2.334 178.728 176.300 0.157 0.000 1.137 548 R CA 1.734 57.890 56.100 0.093 0.000 0.943 548 R CB -0.567 29.770 30.300 0.062 0.000 0.846 548 R HN 0.237 nan 8.270 nan 0.000 0.431 549 F N 2.230 122.257 119.950 0.128 0.000 2.134 549 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 549 F C 1.741 177.502 175.800 -0.065 0.000 1.097 549 F CA 1.708 59.707 58.000 -0.002 0.000 1.264 549 F CB -0.138 38.895 39.000 0.055 0.000 1.001 549 F HN -0.029 nan 8.300 nan 0.000 0.479 550 D N -0.129 120.319 120.400 0.081 0.000 2.178 550 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 550 D C 1.392 177.627 176.300 -0.107 0.000 0.980 550 D CA 1.097 55.085 54.000 -0.019 0.000 0.842 550 D CB -0.489 40.347 40.800 0.059 0.000 0.948 550 D HN 0.420 nan 8.370 nan 0.000 0.472 551 N N 0.165 118.814 118.700 -0.086 0.000 2.314 551 N HA -0.004 4.736 4.740 -0.000 0.000 0.200 551 N C -0.293 175.130 175.510 -0.145 0.000 1.135 551 N CA 0.129 53.123 53.050 -0.092 0.000 0.835 551 N CB 0.630 39.089 38.487 -0.047 0.000 0.989 551 N HN -0.158 nan 8.380 nan 0.000 0.478 552 S N 0.783 116.330 115.700 -0.255 0.000 3.672 552 S HA -0.174 4.296 4.470 -0.000 0.000 0.319 552 S C -0.297 174.152 174.600 -0.253 0.000 1.151 552 S CA 0.608 58.612 58.200 -0.327 0.000 0.911 552 S CB -1.283 61.770 63.200 -0.245 0.000 0.939 552 S HN 0.541 nan 8.310 nan 0.000 0.524 553 D N 0.747 121.040 120.400 -0.178 0.000 2.467 553 D HA 0.483 5.123 4.640 -0.000 0.000 0.220 553 D C 0.210 176.466 176.300 -0.074 0.000 1.103 553 D CA -0.554 53.395 54.000 -0.085 0.000 0.886 553 D CB 0.336 41.136 40.800 0.000 0.000 1.025 553 D HN 0.089 nan 8.370 nan 0.000 0.514 554 L N 2.916 123.960 121.223 -0.298 0.000 2.818 554 L HA 0.142 4.482 4.340 -0.000 0.000 0.243 554 L C 1.950 178.764 176.870 -0.093 0.000 1.185 554 L CA 0.176 54.665 54.840 -0.586 0.000 0.988 554 L CB -0.269 40.876 42.059 -1.523 0.000 1.292 554 L HN 0.428 nan 8.230 nan 0.000 0.519 555 S N -1.748 114.041 115.700 0.148 0.000 2.527 555 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 555 S C 1.114 175.885 174.600 0.285 0.000 0.985 555 S CA 0.215 58.558 58.200 0.238 0.000 0.921 555 S CB 0.216 63.512 63.200 0.160 0.000 0.772 555 S HN 0.233 nan 8.310 nan 0.000 0.529 556 A N 0.000 123.060 122.820 0.401 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.224 52.037 0.312 0.000 0.836 556 A CB 0.000 19.054 19.000 0.089 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486