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 1c8b_1_B DATA FIRST_RESID 401 DATA SEQUENCE MEKELDLSQY SVRTDLAVEA KDIALENQPK XXXXXXXXXV IVKEKEEQGV DATA SEQUENCE KISMVEITEE GAEAIGKKKG RYVTLESVGI REQDTEKQEE AMEEVFAKEL DATA SEQUENCE NFFIKSLNIP DDASCLVVGL GNLSVTPDAL GPKAVDNLLI TRHLFELQPE DATA SEQUENCE SVQDGFRPVS AIVPGVMGMT GIETSDIIFG VVKKVNPDFI IAIDALAARS DATA SEQUENCE IERVNATIQI SDSGIHPGSG VGNKRKEISY ETLXXXXXXX XXPTVVDAVS DATA SEQUENCE ITSDTIDFIL KHFGREMKEQ GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXLGMIGT LPDEEKRRLI HEVLAPLGHN LMVTPKEVDM FIEDMANVVA DATA SEQUENCE GGLNAALHHE VDQENFGAYT H 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 401 M HA 0.000 nan 4.480 nan 0.000 0.227 401 M C 0.000 176.301 176.300 0.001 0.000 1.140 401 M CA 0.000 55.301 55.300 0.001 0.000 0.988 401 M CB 0.000 32.601 32.600 0.002 0.000 1.302 402 E N 0.677 120.877 120.200 0.001 0.000 1.941 402 E HA 0.647 4.997 4.350 -0.000 0.000 0.275 402 E C 0.160 176.761 176.600 0.001 0.000 1.113 402 E CA -0.010 56.390 56.400 0.001 0.000 0.878 402 E CB 0.075 29.775 29.700 0.000 0.000 1.070 402 E HN 1.929 nan 8.360 nan 0.000 0.399 403 K N 1.577 121.979 120.400 0.002 0.000 2.219 403 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 403 K C 0.292 176.895 176.600 0.004 0.000 1.104 403 K CA 0.209 56.498 56.287 0.003 0.000 0.925 403 K CB -0.258 32.245 32.500 0.005 0.000 1.261 403 K HN 1.015 nan 8.250 nan 0.000 0.445 404 E N 1.879 122.081 120.200 0.003 0.000 2.277 404 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 404 E C 0.520 177.122 176.600 0.004 0.000 1.022 404 E CA -0.534 55.867 56.400 0.002 0.000 0.853 404 E CB 0.296 29.996 29.700 -0.000 0.000 1.086 404 E HN 1.124 nan 8.360 nan 0.000 0.397 405 L N -0.085 121.141 121.223 0.005 0.000 2.780 405 L HA 0.368 4.708 4.340 -0.000 0.000 0.275 405 L C 1.029 177.903 176.870 0.007 0.000 1.153 405 L CA 0.339 55.185 54.840 0.010 0.000 0.993 405 L CB -1.658 40.405 42.059 0.005 0.000 1.319 405 L HN 0.828 nan 8.230 nan 0.000 0.479 406 D N 4.171 124.576 120.400 0.008 0.000 2.062 406 D HA 0.324 4.964 4.640 -0.000 0.000 0.249 406 D C 0.763 177.064 176.300 0.001 0.000 1.114 406 D CA 2.580 56.581 54.000 0.002 0.000 0.990 406 D CB -0.337 40.462 40.800 -0.002 0.000 1.442 406 D HN 0.836 nan 8.370 nan 0.000 0.533 407 L N -1.988 119.233 121.223 -0.002 0.000 2.354 407 L HA 0.779 5.118 4.340 -0.000 0.000 0.264 407 L C 0.172 177.044 176.870 0.003 0.000 1.008 407 L CA -0.542 54.295 54.840 -0.005 0.000 0.819 407 L CB 1.838 43.888 42.059 -0.017 0.000 1.339 407 L HN 0.537 nan 8.230 nan 0.000 0.420 408 S N -0.120 115.586 115.700 0.011 0.000 2.599 408 S HA 0.910 5.380 4.470 -0.000 0.000 0.294 408 S C -0.789 173.820 174.600 0.015 0.000 1.094 408 S CA -0.507 57.717 58.200 0.040 0.000 0.931 408 S CB 1.979 65.221 63.200 0.069 0.000 1.093 408 S HN 0.859 nan 8.310 nan 0.000 0.488 409 Q N -0.844 118.970 119.800 0.023 0.000 2.707 409 Q HA 0.563 4.903 4.340 -0.000 0.000 0.307 409 Q C -1.299 174.739 176.000 0.064 0.000 0.934 409 Q CA -0.992 54.822 55.803 0.019 0.000 0.753 409 Q CB 0.775 29.496 28.738 -0.029 0.000 1.478 409 Q HN 0.758 nan 8.270 nan 0.000 0.458 410 Y N 0.070 120.412 120.300 0.070 0.000 2.334 410 Y HA 0.693 5.243 4.550 -0.000 0.000 0.325 410 Y C 0.302 176.272 175.900 0.117 0.000 1.308 410 Y CA -0.195 57.955 58.100 0.084 0.000 1.389 410 Y CB 1.384 39.880 38.460 0.059 0.000 1.328 410 Y HN 0.552 nan 8.280 nan 0.000 0.532 411 S N 0.088 115.842 115.700 0.090 0.000 2.680 411 S HA 0.510 4.980 4.470 -0.000 0.000 0.262 411 S C -0.422 174.198 174.600 0.033 0.000 1.138 411 S CA -0.011 58.229 58.200 0.067 0.000 1.072 411 S CB 0.375 63.618 63.200 0.073 0.000 1.097 411 S HN 1.053 nan 8.310 nan 0.000 0.468 412 V N 2.248 122.173 119.914 0.019 0.000 2.388 412 V HA 0.702 4.822 4.120 -0.000 0.000 0.217 412 V C 1.503 177.598 176.094 0.001 0.000 1.085 412 V CA 1.131 63.438 62.300 0.011 0.000 1.092 412 V CB -1.276 30.553 31.823 0.011 0.000 0.695 412 V HN 1.244 nan 8.190 nan 0.000 0.482 413 R N -0.986 119.510 120.500 -0.006 0.000 2.692 413 R HA 0.702 5.042 4.340 -0.000 0.000 0.269 413 R C -0.199 176.091 176.300 -0.016 0.000 1.030 413 R CA -0.028 56.065 56.100 -0.011 0.000 0.882 413 R CB -0.073 30.224 30.300 -0.005 0.000 1.250 413 R HN 0.887 nan 8.270 nan 0.000 0.465 414 T N 0.082 114.624 114.554 -0.020 0.000 2.834 414 T HA 0.530 4.880 4.350 -0.000 0.000 0.298 414 T C 0.436 175.128 174.700 -0.013 0.000 0.966 414 T CA 0.591 62.677 62.100 -0.022 0.000 1.141 414 T CB -0.460 68.391 68.868 -0.029 0.000 0.905 414 T HN 1.270 nan 8.240 nan 0.000 0.535 415 D N 2.313 122.709 120.400 -0.007 0.000 2.217 415 D HA 0.654 5.294 4.640 -0.000 0.000 0.243 415 D C -0.523 175.783 176.300 0.010 0.000 1.054 415 D CA -0.475 53.528 54.000 0.006 0.000 0.838 415 D CB 1.427 42.237 40.800 0.018 0.000 1.162 415 D HN 0.742 nan 8.370 nan 0.000 0.472 416 L N 1.514 122.744 121.223 0.011 0.000 2.409 416 L HA 0.734 5.073 4.340 -0.000 0.000 0.262 416 L C 1.805 178.690 176.870 0.024 0.000 0.992 416 L CA 0.154 54.999 54.840 0.008 0.000 0.817 416 L CB 1.610 43.662 42.059 -0.012 0.000 1.350 416 L HN 0.794 nan 8.230 nan 0.000 0.411 417 A N 3.040 125.879 122.820 0.033 0.000 1.826 417 A HA -0.336 3.984 4.320 -0.000 0.000 0.267 417 A C 1.809 179.420 177.584 0.046 0.000 2.510 417 A CA 3.466 55.533 52.037 0.050 0.000 0.865 417 A CB -1.536 17.482 19.000 0.030 0.000 0.830 417 A HN 1.183 nan 8.150 nan 0.000 0.508 418 V N -0.701 119.230 119.914 0.029 0.000 2.992 418 V HA 0.002 4.122 4.120 -0.000 0.000 0.250 418 V C 1.955 178.060 176.094 0.018 0.000 1.090 418 V CA 1.882 64.198 62.300 0.026 0.000 1.101 418 V CB -0.550 31.286 31.823 0.021 0.000 0.743 418 V HN 0.677 nan 8.190 nan 0.000 0.468 419 E N 0.580 120.787 120.200 0.011 0.000 2.393 419 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 419 E C 2.082 178.688 176.600 0.010 0.000 1.025 419 E CA 1.123 57.527 56.400 0.006 0.000 0.856 419 E CB -0.199 29.500 29.700 -0.001 0.000 0.771 419 E HN 0.738 nan 8.360 nan 0.000 0.526 420 A N 1.331 124.161 122.820 0.017 0.000 1.930 420 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 420 A C 2.312 179.906 177.584 0.017 0.000 1.176 420 A CA 1.638 53.685 52.037 0.018 0.000 0.632 420 A CB -0.558 18.458 19.000 0.027 0.000 0.819 420 A HN 0.251 nan 8.150 nan 0.000 0.445 421 K N 0.225 120.637 120.400 0.019 0.000 2.209 421 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 421 K C 1.503 178.111 176.600 0.013 0.000 1.048 421 K CA 1.874 58.172 56.287 0.018 0.000 0.940 421 K CB -0.756 31.757 32.500 0.021 0.000 0.729 421 K HN 0.638 nan 8.250 nan 0.000 0.451 422 D N -0.068 120.339 120.400 0.010 0.000 2.144 422 D HA 0.011 4.650 4.640 -0.000 0.000 0.207 422 D C 2.335 178.639 176.300 0.006 0.000 0.970 422 D CA 1.677 55.681 54.000 0.007 0.000 0.853 422 D CB -0.582 40.221 40.800 0.004 0.000 1.007 422 D HN 0.355 nan 8.370 nan 0.000 0.469 423 I N 1.714 122.287 120.570 0.006 0.000 2.315 423 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 423 I C 2.555 178.675 176.117 0.006 0.000 1.125 423 I CA 2.176 63.478 61.300 0.005 0.000 1.392 423 I CB -1.439 36.563 38.000 0.005 0.000 1.065 423 I HN 0.143 nan 8.210 nan 0.000 0.424 424 A N 0.237 123.062 122.820 0.007 0.000 1.854 424 A HA 0.188 4.507 4.320 -0.000 0.000 0.214 424 A C 2.605 180.192 177.584 0.006 0.000 1.192 424 A CA 2.734 54.775 52.037 0.006 0.000 0.611 424 A CB -1.225 17.780 19.000 0.008 0.000 0.832 424 A HN 1.593 nan 8.150 nan 0.000 0.442 425 L N 0.044 121.271 121.223 0.006 0.000 2.191 425 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 425 L C 2.328 179.201 176.870 0.005 0.000 1.103 425 L CA 2.971 57.815 54.840 0.006 0.000 0.769 425 L CB -1.748 40.314 42.059 0.006 0.000 0.908 425 L HN 0.757 nan 8.230 nan 0.000 0.438 426 E N -0.737 119.466 120.200 0.004 0.000 2.153 426 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 426 E C 2.128 178.730 176.600 0.004 0.000 0.988 426 E CA 1.608 58.011 56.400 0.004 0.000 0.811 426 E CB 0.035 29.737 29.700 0.003 0.000 0.746 426 E HN 0.793 nan 8.360 nan 0.000 0.466 427 N N -0.133 118.569 118.700 0.004 0.000 2.523 427 N HA -0.071 4.669 4.740 -0.000 0.000 0.209 427 N C 0.163 175.675 175.510 0.003 0.000 1.039 427 N CA 1.041 54.093 53.050 0.004 0.000 1.002 427 N CB -0.392 38.098 38.487 0.004 0.000 1.270 427 N HN 0.170 nan 8.380 nan 0.000 0.481 428 Q N 3.140 122.943 119.800 0.003 0.000 2.388 428 Q HA 0.117 4.457 4.340 -0.000 0.000 0.302 428 Q C -2.013 173.988 176.000 0.003 0.000 1.149 428 Q CA -0.575 55.230 55.803 0.003 0.000 1.014 428 Q CB -0.882 27.858 28.738 0.003 0.000 1.072 428 Q HN 0.470 nan 8.270 nan 0.000 0.395 429 P HA 0.823 nan 4.420 nan 0.000 0.318 429 P C -0.340 176.961 177.300 0.002 0.000 1.315 429 P CA 0.636 63.738 63.100 0.002 0.000 0.821 429 P CB 0.630 32.331 31.700 0.002 0.000 2.031 441 I N -0.147 120.428 120.570 0.008 0.000 3.062 441 I HA 0.897 5.067 4.170 -0.000 0.000 0.316 441 I C 0.485 176.607 176.117 0.009 0.000 1.041 441 I CA -0.433 60.873 61.300 0.009 0.000 1.069 441 I CB 1.376 39.382 38.000 0.010 0.000 1.300 441 I HN 0.551 nan 8.210 nan 0.000 0.518 442 V N 0.333 120.253 119.914 0.010 0.000 3.204 442 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 442 V C 1.542 177.641 176.094 0.009 0.000 1.324 442 V CA -0.079 62.227 62.300 0.009 0.000 1.042 442 V CB 0.925 32.754 31.823 0.010 0.000 1.167 442 V HN 1.149 nan 8.190 nan 0.000 0.478 443 K N -0.617 119.788 120.400 0.008 0.000 2.546 443 K HA 0.573 4.893 4.320 -0.000 0.000 0.198 443 K C 0.343 176.949 176.600 0.011 0.000 1.028 443 K CA 1.010 57.301 56.287 0.007 0.000 1.150 443 K CB -0.954 31.548 32.500 0.003 0.000 0.876 443 K HN 0.979 nan 8.250 nan 0.000 0.508 444 E N -0.350 119.859 120.200 0.016 0.000 2.256 444 E HA 0.640 4.990 4.350 -0.000 0.000 0.267 444 E C -0.340 176.274 176.600 0.024 0.000 0.892 444 E CA -0.366 56.047 56.400 0.022 0.000 0.775 444 E CB 0.853 30.570 29.700 0.028 0.000 1.207 444 E HN 0.685 nan 8.360 nan 0.000 0.420 445 K N 0.414 120.830 120.400 0.028 0.000 2.248 445 K HA 0.721 5.041 4.320 -0.000 0.000 0.281 445 K C 0.046 176.668 176.600 0.035 0.000 1.054 445 K CA 0.075 56.379 56.287 0.028 0.000 0.903 445 K CB 0.489 33.005 32.500 0.026 0.000 1.077 445 K HN 1.289 nan 8.250 nan 0.000 0.474 446 E N 2.049 122.268 120.200 0.032 0.000 2.224 446 E HA 0.619 4.969 4.350 -0.000 0.000 0.265 446 E C -0.646 175.974 176.600 0.033 0.000 0.878 446 E CA -0.526 55.895 56.400 0.036 0.000 0.759 446 E CB 1.280 31.000 29.700 0.033 0.000 1.164 446 E HN 0.946 nan 8.360 nan 0.000 0.414 447 E N 1.004 121.227 120.200 0.039 0.000 2.291 447 E HA 0.345 4.695 4.350 -0.000 0.000 0.276 447 E C -0.620 176.003 176.600 0.039 0.000 0.896 447 E CA -0.850 55.571 56.400 0.035 0.000 0.774 447 E CB 1.407 31.128 29.700 0.034 0.000 1.227 447 E HN 0.419 nan 8.360 nan 0.000 0.413 448 Q N 2.391 122.211 119.800 0.032 0.000 2.309 448 Q HA 0.774 5.114 4.340 -0.000 0.000 0.264 448 Q C -0.360 175.657 176.000 0.029 0.000 1.008 448 Q CA -0.975 54.847 55.803 0.032 0.000 0.853 448 Q CB 2.269 31.022 28.738 0.025 0.000 1.314 448 Q HN 0.669 nan 8.270 nan 0.000 0.448 449 G N 0.268 109.087 108.800 0.030 0.000 2.537 449 G HA2 0.610 4.570 3.960 -0.000 0.000 0.308 449 G HA3 0.610 4.570 3.960 -0.000 0.000 0.308 449 G C -1.311 173.601 174.900 0.020 0.000 1.237 449 G CA -0.701 44.414 45.100 0.026 0.000 0.968 449 G HN 0.401 nan 8.290 nan 0.000 0.481 450 V N -0.102 119.821 119.914 0.015 0.000 2.588 450 V HA 0.861 4.981 4.120 -0.000 0.000 0.304 450 V C 0.050 176.148 176.094 0.008 0.000 1.042 450 V CA -0.686 61.620 62.300 0.011 0.000 0.877 450 V CB 1.145 32.974 31.823 0.009 0.000 0.996 450 V HN 1.208 nan 8.190 nan 0.000 0.425 451 K N 3.082 123.484 120.400 0.004 0.000 2.482 451 K HA 0.748 5.067 4.320 -0.000 0.000 0.251 451 K C 0.038 176.638 176.600 0.000 0.000 0.936 451 K CA -0.562 55.725 56.287 -0.001 0.000 0.791 451 K CB 1.214 33.707 32.500 -0.012 0.000 1.213 451 K HN 0.839 nan 8.250 nan 0.000 0.428 452 I N 1.062 121.633 120.570 0.002 0.000 6.332 452 I HA -0.353 3.817 4.170 -0.000 0.000 0.126 452 I C 0.905 177.025 176.117 0.005 0.000 1.783 452 I CA 1.240 62.543 61.300 0.004 0.000 2.232 452 I CB -1.747 36.256 38.000 0.005 0.000 3.392 452 I HN 1.137 nan 8.210 nan 0.000 0.225 453 S N -2.002 113.700 115.700 0.005 0.000 3.018 453 S HA -0.237 4.233 4.470 -0.000 0.000 0.274 453 S C 0.469 175.071 174.600 0.003 0.000 1.300 453 S CA 1.625 59.827 58.200 0.004 0.000 1.179 453 S CB -1.113 62.089 63.200 0.004 0.000 1.427 453 S HN 1.228 nan 8.310 nan 0.000 0.668 454 M N 1.322 120.925 119.600 0.004 0.000 2.144 454 M HA 0.753 5.233 4.480 -0.000 0.000 0.356 454 M C 0.029 176.333 176.300 0.005 0.000 1.217 454 M CA -0.170 55.133 55.300 0.004 0.000 1.087 454 M CB 0.946 33.552 32.600 0.010 0.000 1.609 454 M HN 0.319 nan 8.290 nan 0.000 0.467 455 V N 4.068 123.984 119.914 0.004 0.000 2.432 455 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 455 V C 0.087 176.188 176.094 0.012 0.000 1.043 455 V CA -0.503 61.801 62.300 0.007 0.000 0.925 455 V CB 0.908 32.732 31.823 0.003 0.000 0.985 455 V HN 1.054 nan 8.190 nan 0.000 0.466 456 E N 5.297 125.508 120.200 0.018 0.000 2.195 456 E HA 0.681 5.031 4.350 -0.000 0.000 0.271 456 E C -1.177 175.444 176.600 0.034 0.000 0.923 456 E CA -0.590 55.827 56.400 0.028 0.000 0.790 456 E CB 2.584 32.303 29.700 0.031 0.000 1.155 456 E HN 0.542 nan 8.360 nan 0.000 0.402 457 I N 1.742 122.336 120.570 0.040 0.000 2.439 457 I HA 0.216 4.385 4.170 -0.000 0.000 0.285 457 I C -0.587 175.569 176.117 0.065 0.000 1.021 457 I CA -0.703 60.624 61.300 0.044 0.000 1.091 457 I CB 2.083 40.103 38.000 0.032 0.000 1.242 457 I HN 0.368 nan 8.210 nan 0.000 0.439 458 T N 4.606 119.204 114.554 0.074 0.000 2.794 458 T HA 0.168 4.518 4.350 -0.000 0.000 0.304 458 T C -0.056 174.696 174.700 0.086 0.000 0.973 458 T CA -0.300 61.859 62.100 0.099 0.000 0.972 458 T CB 0.317 69.244 68.868 0.097 0.000 0.952 458 T HN 0.395 nan 8.240 nan 0.000 0.509 459 E N 3.319 123.576 120.200 0.096 0.000 2.092 459 E HA 0.164 4.513 4.350 -0.000 0.000 0.271 459 E C -0.680 175.979 176.600 0.098 0.000 0.919 459 E CA -0.545 55.904 56.400 0.082 0.000 0.760 459 E CB 0.987 30.731 29.700 0.072 0.000 1.106 459 E HN 0.658 nan 8.360 nan 0.000 0.408 460 E N 2.878 123.126 120.200 0.079 0.000 2.035 460 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 460 E C -0.543 176.094 176.600 0.061 0.000 0.953 460 E CA -0.621 55.825 56.400 0.076 0.000 0.777 460 E CB 0.708 30.442 29.700 0.057 0.000 1.104 460 E HN 0.507 nan 8.360 nan 0.000 0.408 461 G N 3.345 112.187 108.800 0.070 0.000 2.327 461 G HA2 0.523 4.483 3.960 -0.000 0.000 0.302 461 G HA3 0.523 4.483 3.960 -0.000 0.000 0.302 461 G C -0.216 174.706 174.900 0.037 0.000 1.113 461 G CA -0.227 44.905 45.100 0.053 0.000 0.921 461 G HN 0.653 nan 8.290 nan 0.000 0.425 462 A N 2.167 124.999 122.820 0.021 0.000 2.304 462 A HA 0.649 4.969 4.320 -0.000 0.000 0.271 462 A C 1.555 179.136 177.584 -0.005 0.000 1.091 462 A CA 0.608 52.649 52.037 0.008 0.000 0.812 462 A CB 0.170 19.173 19.000 0.005 0.000 1.056 462 A HN 1.152 nan 8.150 nan 0.000 0.489 463 E N 0.323 120.513 120.200 -0.017 0.000 2.187 463 E HA -0.148 4.201 4.350 -0.000 0.000 0.199 463 E C 2.062 178.643 176.600 -0.032 0.000 1.004 463 E CA 2.800 59.179 56.400 -0.035 0.000 0.813 463 E CB -1.044 28.634 29.700 -0.037 0.000 0.736 463 E HN 1.299 nan 8.360 nan 0.000 0.468 464 A N 0.631 123.439 122.820 -0.019 0.000 1.840 464 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 464 A C 2.839 180.415 177.584 -0.013 0.000 1.198 464 A CA 2.856 54.884 52.037 -0.016 0.000 0.608 464 A CB -1.027 17.968 19.000 -0.010 0.000 0.839 464 A HN 1.323 nan 8.150 nan 0.000 0.443 465 I N -0.160 120.407 120.570 -0.005 0.000 2.181 465 I HA -0.150 4.020 4.170 -0.000 0.000 0.247 465 I C 2.715 178.830 176.117 -0.003 0.000 1.081 465 I CA 2.838 64.139 61.300 0.001 0.000 1.340 465 I CB -2.177 35.829 38.000 0.011 0.000 1.036 465 I HN 0.464 nan 8.210 nan 0.000 0.417 466 G N 0.722 109.514 108.800 -0.013 0.000 2.553 466 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 466 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 466 G C 1.619 176.503 174.900 -0.026 0.000 1.195 466 G CA 0.912 45.997 45.100 -0.025 0.000 0.779 466 G HN 0.582 nan 8.290 nan 0.000 0.577 467 K N 1.050 121.433 120.400 -0.029 0.000 2.444 467 K HA -0.086 4.234 4.320 -0.000 0.000 0.200 467 K C 2.163 178.755 176.600 -0.013 0.000 1.045 467 K CA 1.753 58.026 56.287 -0.023 0.000 0.934 467 K CB -0.670 31.817 32.500 -0.021 0.000 0.756 467 K HN 0.576 nan 8.250 nan 0.000 0.477 468 K N 1.081 121.476 120.400 -0.008 0.000 2.409 468 K HA 0.147 4.467 4.320 -0.000 0.000 0.237 468 K C 2.322 178.924 176.600 0.002 0.000 1.083 468 K CA 1.053 57.339 56.287 -0.002 0.000 0.914 468 K CB -1.020 31.481 32.500 0.001 0.000 1.300 468 K HN 0.102 nan 8.250 nan 0.000 0.454 469 K N 0.312 120.716 120.400 0.007 0.000 2.008 469 K HA 0.138 4.458 4.320 -0.000 0.000 0.226 469 K C 1.828 178.435 176.600 0.012 0.000 0.994 469 K CA 1.774 58.068 56.287 0.012 0.000 1.069 469 K CB -1.476 31.036 32.500 0.020 0.000 0.760 469 K HN 1.022 nan 8.250 nan 0.000 0.465 470 G N 0.737 109.548 108.800 0.018 0.000 4.637 470 G HA2 0.406 4.366 3.960 -0.000 0.000 0.308 470 G HA3 0.406 4.366 3.960 -0.000 0.000 0.308 470 G C 0.193 175.088 174.900 -0.009 0.000 1.377 470 G CA 0.308 45.415 45.100 0.011 0.000 1.176 470 G HN 0.713 nan 8.290 nan 0.000 0.601 471 R N -1.416 119.079 120.500 -0.008 0.000 3.404 471 R HA -0.286 4.054 4.340 -0.000 0.000 0.232 471 R C -0.960 175.323 176.300 -0.028 0.000 0.972 471 R CA 1.094 57.180 56.100 -0.023 0.000 0.654 471 R CB -2.374 27.922 30.300 -0.006 0.000 1.074 471 R HN 0.394 nan 8.270 nan 0.000 0.495 472 Y N -0.649 119.546 120.300 -0.175 0.000 2.361 472 Y HA 0.353 4.903 4.550 -0.000 0.000 0.328 472 Y C -0.227 175.653 175.900 -0.033 0.000 1.044 472 Y CA -1.073 56.934 58.100 -0.155 0.000 1.085 472 Y CB 2.176 40.414 38.460 -0.370 0.000 1.194 472 Y HN 0.108 nan 8.280 nan 0.000 0.438 473 V N 1.791 121.688 119.914 -0.028 0.000 2.334 473 V HA 1.056 5.176 4.120 -0.000 0.000 0.267 473 V C -0.126 176.027 176.094 0.098 0.000 1.040 473 V CA 0.990 63.303 62.300 0.022 0.000 0.866 473 V CB -0.045 31.746 31.823 -0.053 0.000 1.019 473 V HN 1.077 nan 8.190 nan 0.000 0.468 474 T N 3.664 118.298 114.554 0.134 0.000 2.686 474 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 474 T C -1.050 173.743 174.700 0.155 0.000 1.783 474 T CA -0.371 61.819 62.100 0.150 0.000 0.966 474 T CB 0.248 69.248 68.868 0.220 0.000 2.034 474 T HN 0.987 nan 8.240 nan 0.000 0.436 475 L N 1.849 123.193 121.223 0.201 0.000 2.280 475 L HA 0.725 5.065 4.340 -0.000 0.000 0.287 475 L C -0.761 176.305 176.870 0.327 0.000 1.023 475 L CA -0.380 54.598 54.840 0.231 0.000 0.819 475 L CB 1.092 43.269 42.059 0.198 0.000 1.212 475 L HN 0.680 nan 8.230 nan 0.000 0.420 476 E N 2.489 122.821 120.200 0.221 0.000 2.101 476 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 476 E C -0.861 175.808 176.600 0.115 0.000 0.897 476 E CA -0.074 56.416 56.400 0.150 0.000 0.744 476 E CB 1.167 30.939 29.700 0.120 0.000 1.140 476 E HN 0.495 nan 8.360 nan 0.000 0.419 477 S N 2.871 118.617 115.700 0.078 0.000 2.475 477 S HA 0.408 4.878 4.470 -0.000 0.000 0.281 477 S C -0.465 174.131 174.600 -0.006 0.000 1.198 477 S CA -0.629 57.613 58.200 0.069 0.000 1.063 477 S CB 0.429 63.711 63.200 0.136 0.000 0.972 477 S HN 0.232 nan 8.310 nan 0.000 0.486 478 V N 4.591 124.517 119.914 0.020 0.000 2.448 478 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 478 V C 0.762 176.863 176.094 0.012 0.000 1.025 478 V CA -0.583 61.718 62.300 0.002 0.000 0.859 478 V CB 1.556 33.379 31.823 0.001 0.000 0.988 478 V HN 0.984 nan 8.190 nan 0.000 0.431 479 G N 4.323 113.128 108.800 0.007 0.000 2.470 479 G HA2 0.738 4.698 3.960 -0.000 0.000 0.320 479 G HA3 0.738 4.698 3.960 -0.000 0.000 0.320 479 G C -1.146 173.741 174.900 -0.022 0.000 1.245 479 G CA -0.484 44.623 45.100 0.012 0.000 0.935 479 G HN 0.782 nan 8.290 nan 0.000 0.476 480 I N 1.218 121.777 120.570 -0.019 0.000 2.498 480 I HA 0.936 5.106 4.170 -0.000 0.000 0.290 480 I C -0.015 176.087 176.117 -0.026 0.000 1.032 480 I CA -0.800 60.481 61.300 -0.033 0.000 1.073 480 I CB 1.600 39.582 38.000 -0.030 0.000 1.251 480 I HN 0.811 nan 8.210 nan 0.000 0.426 481 R N 3.654 124.133 120.500 -0.036 0.000 3.132 481 R HA 0.895 5.235 4.340 -0.000 0.000 0.257 481 R C -1.116 175.165 176.300 -0.033 0.000 1.203 481 R CA 0.034 56.119 56.100 -0.026 0.000 1.008 481 R CB 0.085 30.374 30.300 -0.019 0.000 1.378 481 R HN 0.817 nan 8.270 nan 0.000 0.448 482 E N -0.221 119.967 120.200 -0.020 0.000 2.207 482 E HA 0.523 4.873 4.350 -0.000 0.000 0.250 482 E C 0.241 176.846 176.600 0.008 0.000 0.890 482 E CA 0.014 56.404 56.400 -0.016 0.000 0.749 482 E CB 0.833 30.528 29.700 -0.008 0.000 1.193 482 E HN 1.425 nan 8.360 nan 0.000 0.423 483 Q N 1.249 121.056 119.800 0.011 0.000 2.239 483 Q HA 0.173 4.513 4.340 -0.000 0.000 0.219 483 Q C 0.652 176.752 176.000 0.167 0.000 0.901 483 Q CA 0.759 56.598 55.803 0.059 0.000 0.949 483 Q CB -0.596 28.167 28.738 0.041 0.000 1.038 483 Q HN 0.700 nan 8.270 nan 0.000 0.458 484 D N 0.015 120.514 120.400 0.166 0.000 2.121 484 D HA -0.108 4.532 4.640 -0.000 0.000 0.209 484 D C 2.258 178.661 176.300 0.173 0.000 0.981 484 D CA 2.457 56.642 54.000 0.309 0.000 0.875 484 D CB -0.700 40.216 40.800 0.194 0.000 1.016 484 D HN 0.597 nan 8.370 nan 0.000 0.452 485 T N -0.979 113.631 114.554 0.093 0.000 2.504 485 T HA -0.012 4.338 4.350 -0.000 0.000 0.243 485 T C 0.777 175.493 174.700 0.026 0.000 1.206 485 T CA 1.154 63.281 62.100 0.045 0.000 1.356 485 T CB -0.337 68.550 68.868 0.032 0.000 0.910 485 T HN 0.526 nan 8.240 nan 0.000 0.393 486 E N -1.738 118.475 120.200 0.023 0.000 2.337 486 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 486 E C -0.395 176.213 176.600 0.012 0.000 1.276 486 E CA -0.790 55.619 56.400 0.014 0.000 0.937 486 E CB -0.227 29.474 29.700 0.001 0.000 1.396 486 E HN 0.149 nan 8.360 nan 0.000 0.394 487 K N -2.565 117.841 120.400 0.010 0.000 3.518 487 K HA -0.352 3.967 4.320 -0.000 0.000 0.287 487 K C 1.637 178.244 176.600 0.013 0.000 0.935 487 K CA 3.287 59.581 56.287 0.011 0.000 1.201 487 K CB -1.965 30.540 32.500 0.009 0.000 1.453 487 K HN 0.771 nan 8.250 nan 0.000 0.443 488 Q N 0.929 120.737 119.800 0.013 0.000 2.280 488 Q HA 0.129 4.469 4.340 -0.000 0.000 0.201 488 Q C 1.406 177.414 176.000 0.013 0.000 0.890 488 Q CA 0.905 56.715 55.803 0.013 0.000 0.947 488 Q CB -0.341 28.404 28.738 0.011 0.000 1.081 488 Q HN 0.676 nan 8.270 nan 0.000 0.502 489 E N 0.090 120.298 120.200 0.014 0.000 2.307 489 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 489 E C 1.531 178.140 176.600 0.015 0.000 0.975 489 E CA 0.793 57.199 56.400 0.010 0.000 0.878 489 E CB -0.101 29.605 29.700 0.011 0.000 0.845 489 E HN 0.794 nan 8.360 nan 0.000 0.488 490 E N 1.526 121.738 120.200 0.020 0.000 2.333 490 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 490 E C 1.901 178.521 176.600 0.034 0.000 1.007 490 E CA 0.895 57.312 56.400 0.029 0.000 0.845 490 E CB -0.077 29.638 29.700 0.026 0.000 0.766 490 E HN 0.299 nan 8.360 nan 0.000 0.507 491 A N 2.011 124.846 122.820 0.026 0.000 1.872 491 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 491 A C 2.258 179.861 177.584 0.032 0.000 1.187 491 A CA 1.341 53.393 52.037 0.025 0.000 0.614 491 A CB -0.525 18.485 19.000 0.017 0.000 0.826 491 A HN 0.376 nan 8.150 nan 0.000 0.442 492 M N -0.416 119.201 119.600 0.028 0.000 2.213 492 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 492 M C 1.970 178.323 176.300 0.088 0.000 1.062 492 M CA 2.262 57.583 55.300 0.035 0.000 1.105 492 M CB -0.201 32.397 32.600 -0.003 0.000 1.385 492 M HN 0.604 nan 8.290 nan 0.000 0.417 493 E N 0.360 120.611 120.200 0.085 0.000 2.038 493 E HA -0.306 4.044 4.350 -0.000 0.000 0.195 493 E C 1.876 178.572 176.600 0.159 0.000 1.000 493 E CA 1.919 58.410 56.400 0.150 0.000 0.803 493 E CB -0.236 29.523 29.700 0.099 0.000 0.750 493 E HN 0.748 nan 8.360 nan 0.000 0.448 494 E N -0.118 120.133 120.200 0.086 0.000 2.038 494 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 494 E C 2.116 178.730 176.600 0.023 0.000 1.000 494 E CA 1.636 58.065 56.400 0.049 0.000 0.803 494 E CB 0.040 29.758 29.700 0.030 0.000 0.750 494 E HN 0.164 nan 8.360 nan 0.000 0.448 495 V N 0.834 120.767 119.914 0.032 0.000 2.515 495 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 495 V C 2.059 178.176 176.094 0.038 0.000 1.058 495 V CA 1.655 63.954 62.300 -0.001 0.000 1.064 495 V CB -0.669 31.160 31.823 0.011 0.000 0.675 495 V HN 0.375 nan 8.190 nan 0.000 0.461 496 F N 1.907 121.826 119.950 -0.051 0.000 2.102 496 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 496 F C 2.259 178.038 175.800 -0.036 0.000 1.105 496 F CA 1.338 59.311 58.000 -0.044 0.000 1.239 496 F CB -0.785 38.197 39.000 -0.031 0.000 0.991 496 F HN 0.087 nan 8.300 nan 0.000 0.474 497 A N 0.515 123.243 122.820 -0.153 0.000 1.902 497 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 497 A C 2.380 179.835 177.584 -0.215 0.000 1.181 497 A CA 1.924 53.816 52.037 -0.242 0.000 0.623 497 A CB -0.926 18.040 19.000 -0.057 0.000 0.818 497 A HN 0.494 nan 8.150 nan 0.000 0.443 498 K N -0.586 119.688 120.400 -0.211 0.000 1.978 498 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 498 K C 1.852 178.157 176.600 -0.492 0.000 1.049 498 K CA 1.707 57.748 56.287 -0.409 0.000 0.939 498 K CB -0.239 31.994 32.500 -0.446 0.000 0.721 498 K HN 0.289 nan 8.250 nan 0.000 0.441 499 E N 1.042 121.058 120.200 -0.307 0.000 2.171 499 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 499 E C 1.940 178.556 176.600 0.027 0.000 0.997 499 E CA 0.801 57.131 56.400 -0.117 0.000 0.810 499 E CB -0.197 29.491 29.700 -0.020 0.000 0.738 499 E HN 0.419 nan 8.360 nan 0.000 0.467 500 L N 0.357 121.506 121.223 -0.123 0.000 2.049 500 L HA -0.141 4.199 4.340 -0.000 0.000 0.203 500 L C 2.224 179.160 176.870 0.109 0.000 1.074 500 L CA 1.112 55.906 54.840 -0.077 0.000 0.749 500 L CB -0.240 41.568 42.059 -0.420 0.000 0.907 500 L HN 0.114 nan 8.230 nan 0.000 0.439 501 N N -0.091 118.662 118.700 0.088 0.000 2.011 501 N HA -0.297 4.443 4.740 -0.000 0.000 0.199 501 N C 1.757 177.460 175.510 0.320 0.000 1.047 501 N CA 2.216 55.389 53.050 0.205 0.000 0.863 501 N CB -0.293 38.357 38.487 0.271 0.000 1.056 501 N HN 0.139 nan 8.380 nan 0.000 0.427 502 F N 0.027 119.997 119.950 0.033 0.000 2.115 502 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 502 F C 2.174 178.003 175.800 0.048 0.000 1.092 502 F CA 0.867 58.887 58.000 0.033 0.000 1.245 502 F CB -1.306 37.719 39.000 0.042 0.000 0.995 502 F HN 0.119 nan 8.300 nan 0.000 0.481 503 F N 0.271 120.328 119.950 0.179 0.000 2.216 503 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 503 F C 2.176 178.002 175.800 0.044 0.000 1.085 503 F CA 1.227 59.281 58.000 0.091 0.000 1.326 503 F CB -0.355 38.685 39.000 0.067 0.000 1.027 503 F HN -0.108 nan 8.300 nan 0.000 0.497 504 I N -0.337 120.348 120.570 0.192 0.000 2.333 504 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 504 I C 2.302 178.360 176.117 -0.097 0.000 1.106 504 I CA 1.002 62.333 61.300 0.052 0.000 1.411 504 I CB -0.500 37.541 38.000 0.070 0.000 1.082 504 I HN 0.004 nan 8.210 nan 0.000 0.420 505 K N 0.604 120.963 120.400 -0.068 0.000 1.991 505 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 505 K C 2.332 178.837 176.600 -0.157 0.000 1.049 505 K CA 2.007 58.223 56.287 -0.118 0.000 0.932 505 K CB -0.455 31.968 32.500 -0.128 0.000 0.717 505 K HN 0.161 nan 8.250 nan 0.000 0.441 506 S N 1.330 116.924 115.700 -0.177 0.000 2.400 506 S HA -0.181 4.289 4.470 -0.000 0.000 0.234 506 S C 1.778 176.228 174.600 -0.249 0.000 1.049 506 S CA 1.157 59.226 58.200 -0.218 0.000 1.039 506 S CB -0.245 62.785 63.200 -0.282 0.000 0.856 506 S HN 0.313 nan 8.310 nan 0.000 0.465 507 L N 1.498 122.544 121.223 -0.296 0.000 2.622 507 L HA 0.072 4.412 4.340 -0.000 0.000 0.233 507 L C 0.744 177.509 176.870 -0.175 0.000 1.156 507 L CA 0.434 55.129 54.840 -0.242 0.000 0.866 507 L CB -0.566 41.368 42.059 -0.209 0.000 0.980 507 L HN 0.506 nan 8.230 nan 0.000 0.448 508 N N 1.320 119.918 118.700 -0.168 0.000 2.648 508 N HA -0.202 4.538 4.740 -0.000 0.000 0.265 508 N C -0.776 174.636 175.510 -0.164 0.000 1.100 508 N CA 0.431 53.397 53.050 -0.141 0.000 0.715 508 N CB -0.859 37.562 38.487 -0.109 0.000 0.881 508 N HN 0.279 nan 8.380 nan 0.000 0.548 509 I N 2.342 122.786 120.570 -0.210 0.000 2.436 509 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 509 I C -1.805 174.177 176.117 -0.224 0.000 1.010 509 I CA -1.763 59.357 61.300 -0.301 0.000 1.098 509 I CB 1.964 39.622 38.000 -0.570 0.000 1.266 509 I HN 0.056 nan 8.210 nan 0.000 0.434 510 P HA -0.007 nan 4.420 nan 0.000 0.265 510 P C -0.202 177.063 177.300 -0.059 0.000 1.187 510 P CA 0.096 63.144 63.100 -0.087 0.000 0.766 510 P CB 1.125 32.796 31.700 -0.048 0.000 0.820 511 D N 0.735 121.120 120.400 -0.024 0.000 2.106 511 D HA -0.145 4.495 4.640 -0.000 0.000 0.191 511 D C 0.261 176.594 176.300 0.055 0.000 0.997 511 D CA 1.637 55.645 54.000 0.013 0.000 0.834 511 D CB -0.249 40.559 40.800 0.013 0.000 0.956 511 D HN 0.411 nan 8.370 nan 0.000 0.448 512 D N -0.061 120.374 120.400 0.058 0.000 2.781 512 D HA 0.448 5.088 4.640 -0.000 0.000 0.254 512 D C -0.843 175.502 176.300 0.075 0.000 1.213 512 D CA -0.077 53.975 54.000 0.086 0.000 0.994 512 D CB 0.220 41.088 40.800 0.114 0.000 1.019 512 D HN 0.021 nan 8.370 nan 0.000 0.514 513 A N 0.559 123.442 122.820 0.106 0.000 2.305 513 A HA 0.510 4.830 4.320 -0.000 0.000 0.322 513 A C 0.515 178.239 177.584 0.232 0.000 1.187 513 A CA -0.601 51.533 52.037 0.162 0.000 0.825 513 A CB 1.183 20.248 19.000 0.109 0.000 1.164 513 A HN 0.205 nan 8.150 nan 0.000 0.498 514 S N 0.327 116.112 115.700 0.141 0.000 2.549 514 S HA 0.269 4.739 4.470 -0.000 0.000 0.286 514 S C -0.151 174.421 174.600 -0.047 0.000 1.314 514 S CA -0.083 58.118 58.200 0.002 0.000 1.062 514 S CB -0.178 63.012 63.200 -0.017 0.000 0.865 514 S HN 1.143 nan 8.310 nan 0.000 0.498 515 C N 6.437 125.607 119.300 -0.217 0.000 2.498 515 C HA 0.760 5.220 4.460 -0.000 0.000 0.316 515 C C -0.951 173.847 174.990 -0.321 0.000 1.209 515 C CA -0.868 57.870 59.018 -0.468 0.000 1.518 515 C CB 0.639 28.089 27.740 -0.483 0.000 2.147 515 C HN 0.881 nan 8.230 nan 0.000 0.483 516 L N 6.948 127.965 121.223 -0.342 0.000 2.342 516 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 516 L C -0.735 176.026 176.870 -0.182 0.000 0.997 516 L CA -0.018 54.705 54.840 -0.195 0.000 0.838 516 L CB 1.588 43.570 42.059 -0.128 0.000 1.224 516 L HN 0.537 nan 8.230 nan 0.000 0.416 517 V N 6.264 126.099 119.914 -0.131 0.000 2.348 517 V HA 0.383 4.503 4.120 -0.000 0.000 0.270 517 V C 0.014 176.072 176.094 -0.061 0.000 1.037 517 V CA -0.573 61.670 62.300 -0.095 0.000 0.872 517 V CB 1.363 33.143 31.823 -0.072 0.000 1.002 517 V HN 0.512 nan 8.190 nan 0.000 0.464 518 V N 4.170 124.053 119.914 -0.050 0.000 2.439 518 V HA 0.610 4.730 4.120 -0.000 0.000 0.282 518 V C 0.876 176.953 176.094 -0.028 0.000 1.039 518 V CA -0.249 62.031 62.300 -0.033 0.000 0.913 518 V CB 1.700 33.509 31.823 -0.023 0.000 0.983 518 V HN 0.923 nan 8.190 nan 0.000 0.460 519 G N 5.447 114.233 108.800 -0.024 0.000 2.468 519 G HA2 0.592 4.552 3.960 -0.000 0.000 0.320 519 G HA3 0.592 4.552 3.960 -0.000 0.000 0.320 519 G C -0.633 174.254 174.900 -0.021 0.000 1.137 519 G CA -0.482 44.605 45.100 -0.022 0.000 0.984 519 G HN 0.595 nan 8.290 nan 0.000 0.462 520 L N 2.208 123.416 121.223 -0.025 0.000 2.350 520 L HA 0.782 5.122 4.340 -0.000 0.000 0.275 520 L C 0.871 177.726 176.870 -0.025 0.000 1.099 520 L CA -0.040 54.785 54.840 -0.024 0.000 0.808 520 L CB 1.322 43.362 42.059 -0.031 0.000 1.149 520 L HN 0.769 nan 8.230 nan 0.000 0.442 521 G N 1.983 110.771 108.800 -0.020 0.000 2.326 521 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.413 521 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.413 521 G C -2.016 172.875 174.900 -0.015 0.000 1.444 521 G CA -0.918 44.170 45.100 -0.019 0.000 1.002 521 G HN 0.625 nan 8.290 nan 0.000 0.649 522 N N -0.006 118.685 118.700 -0.014 0.000 2.407 522 N HA 0.496 5.236 4.740 -0.000 0.000 0.277 522 N C 1.391 176.895 175.510 -0.011 0.000 0.995 522 N CA -0.922 52.121 53.050 -0.011 0.000 0.903 522 N CB 1.504 39.986 38.487 -0.009 0.000 1.218 522 N HN 0.440 nan 8.380 nan 0.000 0.487 523 L N 1.569 122.786 121.223 -0.010 0.000 2.349 523 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 523 L C 1.631 178.496 176.870 -0.009 0.000 1.130 523 L CA 0.829 55.663 54.840 -0.010 0.000 0.791 523 L CB -0.259 41.793 42.059 -0.011 0.000 0.918 523 L HN 0.573 nan 8.230 nan 0.000 0.444 524 S N -0.797 114.898 115.700 -0.008 0.000 2.335 524 S HA -0.060 4.410 4.470 -0.000 0.000 0.216 524 S C 0.916 175.512 174.600 -0.006 0.000 1.032 524 S CA 0.388 58.584 58.200 -0.007 0.000 1.000 524 S CB -0.157 63.039 63.200 -0.006 0.000 0.928 524 S HN 0.107 nan 8.310 nan 0.000 0.434 525 V N 3.688 123.598 119.914 -0.006 0.000 2.381 525 V HA 0.081 4.201 4.120 -0.000 0.000 0.257 525 V C 1.336 177.427 176.094 -0.005 0.000 1.057 525 V CA -0.024 62.272 62.300 -0.006 0.000 1.013 525 V CB -0.243 31.576 31.823 -0.008 0.000 1.069 525 V HN 0.468 nan 8.190 nan 0.000 0.484 526 T N 6.575 121.127 114.554 -0.002 0.000 2.602 526 T HA -0.185 4.165 4.350 -0.000 0.000 0.264 526 T C -0.123 174.579 174.700 0.003 0.000 1.085 526 T CA 2.473 64.573 62.100 0.001 0.000 1.164 526 T CB -1.082 67.790 68.868 0.007 0.000 0.860 526 T HN 0.702 nan 8.240 nan 0.000 0.442 527 P HA 0.079 nan 4.420 nan 0.000 0.242 527 P C 0.124 177.417 177.300 -0.012 0.000 1.197 527 P CA 1.155 64.255 63.100 -0.000 0.000 0.765 527 P CB -0.116 31.583 31.700 -0.003 0.000 0.936 528 D N -0.518 119.875 120.400 -0.013 0.000 2.538 528 D HA 0.270 4.910 4.640 -0.000 0.000 0.231 528 D C 1.000 177.290 176.300 -0.017 0.000 1.229 528 D CA -0.254 53.735 54.000 -0.018 0.000 0.828 528 D CB -0.126 40.663 40.800 -0.018 0.000 1.035 528 D HN -0.073 nan 8.370 nan 0.000 0.495 529 A N 0.440 123.252 122.820 -0.013 0.000 2.545 529 A HA 0.203 4.523 4.320 -0.000 0.000 0.277 529 A C 1.412 178.987 177.584 -0.014 0.000 1.301 529 A CA -0.345 51.684 52.037 -0.013 0.000 0.935 529 A CB -0.287 18.708 19.000 -0.009 0.000 1.093 529 A HN 0.391 nan 8.150 nan 0.000 0.519 530 L N -0.595 120.616 121.223 -0.019 0.000 2.131 530 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 530 L C 1.898 178.752 176.870 -0.027 0.000 1.087 530 L CA 2.330 57.156 54.840 -0.024 0.000 0.767 530 L CB -1.134 40.904 42.059 -0.035 0.000 0.917 530 L HN 0.400 nan 8.230 nan 0.000 0.441 531 G N 0.694 109.478 108.800 -0.027 0.000 2.404 531 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.214 531 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.214 531 G C -0.702 174.186 174.900 -0.020 0.000 1.189 531 G CA 0.553 45.638 45.100 -0.025 0.000 0.789 531 G HN 0.333 nan 8.290 nan 0.000 0.533 532 P HA -0.068 nan 4.420 nan 0.000 0.215 532 P C 1.916 179.207 177.300 -0.016 0.000 1.153 532 P CA 1.264 64.354 63.100 -0.017 0.000 0.853 532 P CB 0.053 31.744 31.700 -0.016 0.000 0.788 533 K N -0.658 119.733 120.400 -0.015 0.000 2.147 533 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 533 K C 2.013 178.605 176.600 -0.013 0.000 1.049 533 K CA 1.507 57.785 56.287 -0.014 0.000 0.936 533 K CB -0.716 31.776 32.500 -0.013 0.000 0.722 533 K HN 0.086 nan 8.250 nan 0.000 0.446 534 A N 1.097 123.909 122.820 -0.014 0.000 1.840 534 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 534 A C 2.413 179.995 177.584 -0.004 0.000 1.198 534 A CA 1.275 53.307 52.037 -0.008 0.000 0.608 534 A CB -0.760 18.234 19.000 -0.011 0.000 0.839 534 A HN 0.041 nan 8.150 nan 0.000 0.443 535 V N 1.089 120.997 119.914 -0.009 0.000 2.453 535 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 535 V C 2.322 178.409 176.094 -0.013 0.000 1.068 535 V CA 2.311 64.604 62.300 -0.011 0.000 1.070 535 V CB -0.861 30.952 31.823 -0.017 0.000 0.664 535 V HN 0.587 nan 8.190 nan 0.000 0.461 536 D N 0.505 120.897 120.400 -0.014 0.000 2.190 536 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 536 D C 1.548 177.840 176.300 -0.014 0.000 0.992 536 D CA 1.235 55.226 54.000 -0.015 0.000 0.854 536 D CB -0.102 40.689 40.800 -0.015 0.000 0.936 536 D HN 0.494 nan 8.370 nan 0.000 0.462 537 N N 0.097 118.791 118.700 -0.009 0.000 2.214 537 N HA 0.033 4.773 4.740 -0.000 0.000 0.214 537 N C 0.342 175.849 175.510 -0.005 0.000 1.132 537 N CA -0.260 52.786 53.050 -0.007 0.000 0.856 537 N CB 0.990 39.476 38.487 -0.001 0.000 1.020 537 N HN 0.181 nan 8.380 nan 0.000 0.509 538 L N 1.026 122.245 121.223 -0.007 0.000 2.452 538 L HA 0.203 4.543 4.340 -0.000 0.000 0.267 538 L C 0.041 176.897 176.870 -0.023 0.000 1.188 538 L CA -0.023 54.811 54.840 -0.010 0.000 0.821 538 L CB 0.746 42.798 42.059 -0.013 0.000 1.102 538 L HN 0.020 nan 8.230 nan 0.000 0.470 539 L N 5.041 126.241 121.223 -0.038 0.000 2.259 539 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 539 L C -0.638 176.189 176.870 -0.073 0.000 1.051 539 L CA -0.451 54.347 54.840 -0.069 0.000 0.824 539 L CB 0.371 42.360 42.059 -0.117 0.000 1.206 539 L HN 0.466 nan 8.230 nan 0.000 0.429 540 I N 3.698 124.254 120.570 -0.023 0.000 2.474 540 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 540 I C 1.221 177.359 176.117 0.034 0.000 1.048 540 I CA 0.181 61.496 61.300 0.025 0.000 1.383 540 I CB 1.340 39.395 38.000 0.092 0.000 1.412 540 I HN 0.654 nan 8.210 nan 0.000 0.531 541 T N 1.543 116.080 114.554 -0.029 0.000 3.028 541 T HA 0.089 4.439 4.350 -0.000 0.000 0.262 541 T C 1.552 176.215 174.700 -0.061 0.000 0.916 541 T CA -0.316 61.718 62.100 -0.110 0.000 0.873 541 T CB 0.161 69.008 68.868 -0.036 0.000 1.232 541 T HN 0.529 nan 8.240 nan 0.000 0.529 542 R N 1.692 122.165 120.500 -0.044 0.000 2.115 542 R HA -0.302 4.038 4.340 -0.000 0.000 0.239 542 R C 2.377 178.719 176.300 0.070 0.000 1.133 542 R CA 2.843 58.934 56.100 -0.014 0.000 0.935 542 R CB -0.850 29.442 30.300 -0.013 0.000 0.853 542 R HN 0.816 nan 8.270 nan 0.000 0.433 543 H N -0.664 118.445 119.070 0.065 0.000 2.472 543 H HA -0.156 4.400 4.556 -0.000 0.000 0.296 543 H C 1.940 177.325 175.328 0.094 0.000 1.120 543 H CA 1.951 58.037 56.048 0.063 0.000 1.250 543 H CB -0.430 29.351 29.762 0.031 0.000 1.366 543 H HN 0.298 nan 8.280 nan 0.000 0.524 544 L N -1.251 119.754 121.223 -0.363 0.000 2.127 544 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 544 L C 1.814 178.686 176.870 0.002 0.000 1.080 544 L CA 0.486 55.218 54.840 -0.180 0.000 0.768 544 L CB -0.278 41.632 42.059 -0.247 0.000 0.924 544 L HN 0.204 nan 8.230 nan 0.000 0.444 545 F N 0.425 120.319 119.950 -0.094 0.000 2.333 545 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 545 F C 2.413 178.206 175.800 -0.011 0.000 1.083 545 F CA 0.980 58.964 58.000 -0.028 0.000 1.395 545 F CB -0.121 38.872 39.000 -0.012 0.000 1.056 545 F HN 0.095 nan 8.300 nan 0.000 0.529 546 E N 0.037 120.340 120.200 0.171 0.000 2.156 546 E HA 0.035 4.385 4.350 -0.000 0.000 0.225 546 E C 2.796 179.439 176.600 0.071 0.000 0.906 546 E CA 0.920 57.386 56.400 0.110 0.000 0.988 546 E CB -1.262 28.499 29.700 0.100 0.000 1.151 546 E HN 0.146 nan 8.360 nan 0.000 0.504 547 L N 1.057 122.324 121.223 0.075 0.000 2.151 547 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 547 L C 2.554 179.449 176.870 0.042 0.000 1.084 547 L CA 3.689 58.566 54.840 0.061 0.000 0.764 547 L CB -2.457 39.652 42.059 0.082 0.000 0.891 547 L HN 0.414 nan 8.230 nan 0.000 0.435 548 Q N -2.022 117.796 119.800 0.030 0.000 2.384 548 Q HA 0.402 4.742 4.340 -0.000 0.000 0.207 548 Q C 0.411 176.399 176.000 -0.020 0.000 0.904 548 Q CA 1.170 56.974 55.803 0.002 0.000 0.933 548 Q CB -1.453 27.276 28.738 -0.014 0.000 1.077 548 Q HN 1.602 nan 8.270 nan 0.000 0.522 549 P HA 0.035 nan 4.420 nan 0.000 0.014 549 P C 0.002 177.267 177.300 -0.058 0.000 0.563 549 P CA 1.727 64.821 63.100 -0.011 0.000 1.035 549 P CB -2.321 29.385 31.700 0.009 0.000 1.908 550 E N -0.461 119.656 120.200 -0.139 0.000 2.231 550 E HA 0.740 5.090 4.350 -0.000 0.000 0.277 550 E C 0.651 177.109 176.600 -0.237 0.000 0.999 550 E CA 0.248 56.542 56.400 -0.178 0.000 0.827 550 E CB 1.224 30.793 29.700 -0.218 0.000 1.101 550 E HN 0.986 nan 8.360 nan 0.000 0.393 551 S N 1.097 116.710 115.700 -0.145 0.000 2.494 551 S HA 0.465 4.935 4.470 -0.000 0.000 0.312 551 S C 0.595 175.115 174.600 -0.133 0.000 1.121 551 S CA 0.090 58.237 58.200 -0.089 0.000 1.068 551 S CB -0.838 62.345 63.200 -0.028 0.000 1.141 551 S HN 1.665 nan 8.310 nan 0.000 0.527 552 V N 0.254 120.043 119.914 -0.208 0.000 5.842 552 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 552 V C 0.874 176.847 176.094 -0.201 0.000 0.667 552 V CA 1.073 63.297 62.300 -0.127 0.000 0.844 552 V CB -2.753 29.125 31.823 0.090 0.000 0.924 552 V HN 1.304 nan 8.190 nan 0.000 0.443 553 Q N 1.140 120.712 119.800 -0.379 0.000 2.276 553 Q HA 0.420 4.760 4.340 -0.000 0.000 0.267 553 Q C 0.965 176.895 176.000 -0.118 0.000 1.135 553 Q CA 1.772 57.459 55.803 -0.192 0.000 0.910 553 Q CB -0.302 28.334 28.738 -0.170 0.000 1.271 553 Q HN 2.366 nan 8.270 nan 0.000 0.417 554 D N 0.784 121.091 120.400 -0.155 0.000 3.369 554 D HA -0.009 4.631 4.640 -0.000 0.000 0.217 554 D C 0.976 177.133 176.300 -0.238 0.000 1.532 554 D CA 1.235 55.089 54.000 -0.243 0.000 1.126 554 D CB -1.293 39.252 40.800 -0.424 0.000 0.683 554 D HN 1.909 nan 8.370 nan 0.000 0.827 555 G N -0.464 108.106 108.800 -0.383 0.000 3.636 555 G HA2 0.535 4.495 3.960 -0.000 0.000 0.260 555 G HA3 0.535 4.495 3.960 -0.000 0.000 0.260 555 G C -0.647 174.211 174.900 -0.071 0.000 1.014 555 G CA 0.162 45.140 45.100 -0.203 0.000 1.797 555 G HN 0.704 nan 8.290 nan 0.000 0.637 556 F N -0.378 119.699 119.950 0.212 0.000 2.551 556 F HA 0.576 5.103 4.527 -0.000 0.000 0.316 556 F C 0.361 176.355 175.800 0.323 0.000 1.089 556 F CA -1.879 56.282 58.000 0.268 0.000 0.915 556 F CB 2.046 41.222 39.000 0.293 0.000 1.186 556 F HN 0.148 nan 8.300 nan 0.000 0.456 557 R N 3.594 124.328 120.500 0.391 0.000 2.532 557 R HA 0.535 4.875 4.340 -0.000 0.000 0.272 557 R C -2.767 173.415 176.300 -0.198 0.000 1.032 557 R CA -1.798 54.374 56.100 0.121 0.000 1.089 557 R CB 1.468 31.830 30.300 0.102 0.000 1.098 557 R HN 0.267 nan 8.270 nan 0.000 0.526 558 P HA 0.097 nan 4.420 nan 0.000 0.284 558 P C -1.215 175.837 177.300 -0.413 0.000 1.432 558 P CA -0.207 62.313 63.100 -0.965 0.000 0.929 558 P CB 1.313 32.236 31.700 -1.295 0.000 1.158 559 V N 3.628 123.380 119.914 -0.269 0.000 2.680 559 V HA 0.711 4.831 4.120 -0.000 0.000 0.309 559 V C -0.551 175.473 176.094 -0.116 0.000 1.052 559 V CA -0.518 61.676 62.300 -0.176 0.000 0.908 559 V CB 2.269 34.013 31.823 -0.132 0.000 1.001 559 V HN 0.646 nan 8.190 nan 0.000 0.431 560 S N 4.990 120.628 115.700 -0.103 0.000 2.542 560 S HA 0.967 5.437 4.470 -0.000 0.000 0.293 560 S C -0.592 173.970 174.600 -0.063 0.000 1.089 560 S CA -0.253 57.915 58.200 -0.053 0.000 0.961 560 S CB 1.964 65.139 63.200 -0.042 0.000 1.062 560 S HN 2.028 nan 8.310 nan 0.000 0.483 561 A N 2.321 125.116 122.820 -0.042 0.000 2.402 561 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 561 A C -0.359 177.205 177.584 -0.033 0.000 1.051 561 A CA -0.960 51.050 52.037 -0.045 0.000 0.716 561 A CB 0.465 19.440 19.000 -0.043 0.000 1.223 561 A HN 1.280 nan 8.150 nan 0.000 0.425 562 I N -0.194 120.357 120.570 -0.032 0.000 2.822 562 I HA 0.888 5.058 4.170 -0.000 0.000 0.312 562 I C -0.668 175.437 176.117 -0.021 0.000 1.011 562 I CA -1.208 60.078 61.300 -0.024 0.000 1.105 562 I CB 2.113 40.101 38.000 -0.021 0.000 1.291 562 I HN 0.415 nan 8.210 nan 0.000 0.474 563 V N 5.443 125.347 119.914 -0.018 0.000 2.516 563 V HA 0.353 4.473 4.120 -0.000 0.000 0.271 563 V C -1.718 174.369 176.094 -0.012 0.000 0.992 563 V CA -1.349 60.941 62.300 -0.016 0.000 0.857 563 V CB 1.285 33.098 31.823 -0.017 0.000 1.047 563 V HN 0.846 nan 8.190 nan 0.000 0.455 564 P HA -0.095 nan 4.420 nan 0.000 0.215 564 P C 1.643 178.941 177.300 -0.004 0.000 1.157 564 P CA 2.134 65.231 63.100 -0.004 0.000 0.874 564 P CB 0.101 31.802 31.700 0.003 0.000 0.790 565 G N 1.096 109.892 108.800 -0.006 0.000 2.574 565 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 565 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 565 G C 1.803 176.699 174.900 -0.007 0.000 1.173 565 G CA 2.235 47.332 45.100 -0.006 0.000 0.772 565 G HN 0.348 nan 8.290 nan 0.000 0.585 566 V N -1.434 118.475 119.914 -0.009 0.000 2.794 566 V HA -0.101 4.018 4.120 -0.000 0.000 0.260 566 V C 2.483 178.571 176.094 -0.009 0.000 1.103 566 V CA 2.069 64.363 62.300 -0.010 0.000 1.125 566 V CB -0.566 31.250 31.823 -0.012 0.000 0.702 566 V HN 0.408 nan 8.190 nan 0.000 0.494 567 M N 0.608 120.203 119.600 -0.008 0.000 2.630 567 M HA 0.279 4.758 4.480 -0.000 0.000 0.254 567 M C 1.372 177.669 176.300 -0.006 0.000 1.092 567 M CA 1.120 56.415 55.300 -0.007 0.000 1.087 567 M CB -0.562 32.034 32.600 -0.006 0.000 1.453 567 M HN 0.805 nan 8.290 nan 0.000 0.509 568 G N 1.380 110.177 108.800 -0.005 0.000 2.508 568 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 568 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 568 G C -0.411 174.488 174.900 -0.002 0.000 1.287 568 G CA -0.443 44.655 45.100 -0.004 0.000 0.916 568 G HN 0.340 nan 8.290 nan 0.000 0.574 569 M N 2.535 122.134 119.600 -0.001 0.000 2.077 569 M HA 0.465 4.945 4.480 -0.000 0.000 0.348 569 M C 1.660 177.961 176.300 0.001 0.000 1.252 569 M CA 0.500 55.800 55.300 0.001 0.000 1.096 569 M CB 0.689 33.289 32.600 0.001 0.000 1.568 569 M HN 0.908 nan 8.290 nan 0.000 0.456 570 T N -0.030 114.526 114.554 0.003 0.000 3.042 570 T HA 0.353 4.703 4.350 -0.000 0.000 0.245 570 T C 1.282 175.985 174.700 0.004 0.000 1.029 570 T CA 0.675 62.776 62.100 0.002 0.000 1.120 570 T CB 0.336 69.205 68.868 0.002 0.000 0.917 570 T HN 0.937 nan 8.240 nan 0.000 0.467 571 G N 1.478 110.282 108.800 0.007 0.000 2.253 571 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.209 571 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.209 571 G C -0.009 174.898 174.900 0.012 0.000 0.997 571 G CA -0.250 44.855 45.100 0.009 0.000 0.640 571 G HN 0.603 nan 8.290 nan 0.000 0.496 572 I N 2.044 122.622 120.570 0.013 0.000 2.365 572 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 572 I C 0.541 176.672 176.117 0.023 0.000 1.004 572 I CA -0.628 60.683 61.300 0.019 0.000 1.311 572 I CB 1.158 39.167 38.000 0.015 0.000 1.401 572 I HN 0.104 nan 8.210 nan 0.000 0.491 573 E N 3.775 123.994 120.200 0.032 0.000 2.384 573 E HA 0.026 4.376 4.350 -0.000 0.000 0.266 573 E C 0.841 177.463 176.600 0.037 0.000 1.012 573 E CA -0.077 56.343 56.400 0.032 0.000 0.901 573 E CB 0.811 30.533 29.700 0.037 0.000 0.967 573 E HN 0.599 nan 8.360 nan 0.000 0.435 574 T N 1.645 116.215 114.554 0.027 0.000 2.620 574 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 574 T C 2.032 176.758 174.700 0.043 0.000 1.044 574 T CA 2.026 64.141 62.100 0.026 0.000 1.161 574 T CB -0.335 68.542 68.868 0.015 0.000 0.862 574 T HN 0.647 nan 8.240 nan 0.000 0.438 575 S N 1.753 117.482 115.700 0.047 0.000 2.382 575 S HA -0.181 4.288 4.470 -0.000 0.000 0.228 575 S C 1.715 176.397 174.600 0.138 0.000 1.027 575 S CA 1.348 59.589 58.200 0.068 0.000 0.991 575 S CB -0.586 62.635 63.200 0.035 0.000 0.823 575 S HN 0.333 nan 8.310 nan 0.000 0.469 576 D N 1.749 122.227 120.400 0.130 0.000 2.149 576 D HA -0.016 4.624 4.640 -0.000 0.000 0.198 576 D C 1.834 178.221 176.300 0.145 0.000 0.990 576 D CA 1.170 55.281 54.000 0.186 0.000 0.839 576 D CB -0.336 40.534 40.800 0.116 0.000 0.948 576 D HN 0.488 nan 8.370 nan 0.000 0.460 577 I N 1.095 121.715 120.570 0.083 0.000 2.162 577 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 577 I C 2.509 178.659 176.117 0.056 0.000 1.076 577 I CA 0.607 61.932 61.300 0.042 0.000 1.353 577 I CB -0.384 37.630 38.000 0.023 0.000 1.063 577 I HN 0.002 nan 8.210 nan 0.000 0.408 578 I N -1.147 119.467 120.570 0.073 0.000 2.657 578 I HA -0.287 3.883 4.170 -0.000 0.000 0.261 578 I C 2.359 178.568 176.117 0.153 0.000 1.212 578 I CA 1.538 62.884 61.300 0.076 0.000 1.453 578 I CB -0.421 37.614 38.000 0.059 0.000 1.092 578 I HN 0.154 nan 8.210 nan 0.000 0.452 579 F N 2.467 122.416 119.950 -0.002 0.000 2.188 579 F HA 0.321 4.848 4.527 -0.000 0.000 0.289 579 F C 2.319 178.121 175.800 0.003 0.000 1.082 579 F CA 0.907 58.909 58.000 0.004 0.000 1.282 579 F CB -1.094 37.911 39.000 0.008 0.000 1.060 579 F HN 0.048 nan 8.300 nan 0.000 0.493 580 G N 1.285 109.932 108.800 -0.254 0.000 2.586 580 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 580 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 580 G C 1.822 176.589 174.900 -0.222 0.000 1.216 580 G CA 2.613 47.499 45.100 -0.357 0.000 0.786 580 G HN 0.549 nan 8.290 nan 0.000 0.583 581 V N 0.719 120.572 119.914 -0.101 0.000 2.380 581 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 581 V C 3.008 179.071 176.094 -0.052 0.000 1.063 581 V CA 2.595 64.856 62.300 -0.065 0.000 1.055 581 V CB -1.358 30.445 31.823 -0.033 0.000 0.657 581 V HN 0.555 nan 8.190 nan 0.000 0.455 582 V N -0.759 119.141 119.914 -0.023 0.000 2.295 582 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 582 V C 2.645 178.732 176.094 -0.012 0.000 1.049 582 V CA 2.540 64.847 62.300 0.013 0.000 1.024 582 V CB -1.291 30.586 31.823 0.091 0.000 0.648 582 V HN 0.601 nan 8.190 nan 0.000 0.447 583 K N 1.210 121.562 120.400 -0.080 0.000 2.074 583 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 583 K C 2.370 178.928 176.600 -0.070 0.000 1.048 583 K CA 2.772 58.998 56.287 -0.102 0.000 0.926 583 K CB -0.429 31.902 32.500 -0.282 0.000 0.713 583 K HN 0.649 nan 8.250 nan 0.000 0.444 584 K N 0.210 120.561 120.400 -0.081 0.000 1.980 584 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 584 K C 2.097 178.680 176.600 -0.029 0.000 1.043 584 K CA 1.688 57.944 56.287 -0.053 0.000 0.938 584 K CB -1.178 31.289 32.500 -0.055 0.000 0.724 584 K HN 0.073 nan 8.250 nan 0.000 0.438 585 V N 1.531 121.429 119.914 -0.027 0.000 2.343 585 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 585 V C 1.083 177.172 176.094 -0.008 0.000 1.051 585 V CA 1.467 63.757 62.300 -0.016 0.000 1.036 585 V CB -0.939 30.871 31.823 -0.022 0.000 0.654 585 V HN 0.883 nan 8.190 nan 0.000 0.451 586 N N 0.028 118.727 118.700 -0.002 0.000 2.699 586 N HA -0.117 4.622 4.740 -0.000 0.000 0.257 586 N C -2.102 173.418 175.510 0.017 0.000 1.077 586 N CA 0.593 53.653 53.050 0.016 0.000 0.702 586 N CB -0.521 37.978 38.487 0.020 0.000 0.886 586 N HN 0.421 nan 8.380 nan 0.000 0.549 587 P HA 0.142 nan 4.420 nan 0.000 0.272 587 P C 0.479 177.815 177.300 0.060 0.000 1.230 587 P CA -0.114 62.976 63.100 -0.016 0.000 0.788 587 P CB 0.645 32.294 31.700 -0.086 0.000 0.949 588 D N 0.152 120.631 120.400 0.131 0.000 2.218 588 D HA -0.007 4.632 4.640 -0.000 0.000 0.204 588 D C 0.505 177.051 176.300 0.410 0.000 0.976 588 D CA 1.669 55.825 54.000 0.259 0.000 0.853 588 D CB -0.269 40.719 40.800 0.314 0.000 0.939 588 D HN 0.461 nan 8.370 nan 0.000 0.481 589 F N -0.990 118.969 119.950 0.015 0.000 2.704 589 F HA 0.348 4.875 4.527 -0.000 0.000 0.312 589 F C -1.293 174.521 175.800 0.024 0.000 1.108 589 F CA -2.097 55.919 58.000 0.027 0.000 1.005 589 F CB 0.010 39.029 39.000 0.032 0.000 1.277 589 F HN -0.219 nan 8.300 nan 0.000 0.445 590 I N 2.401 122.922 120.570 -0.081 0.000 2.607 590 I HA 0.832 5.002 4.170 -0.000 0.000 0.305 590 I C -0.787 175.264 176.117 -0.109 0.000 0.995 590 I CA -1.160 60.029 61.300 -0.184 0.000 1.148 590 I CB 2.253 40.216 38.000 -0.062 0.000 1.323 590 I HN 0.932 nan 8.210 nan 0.000 0.461 591 I N 3.166 123.653 120.570 -0.139 0.000 2.468 591 I HA 0.725 4.895 4.170 -0.000 0.000 0.284 591 I C -0.769 175.325 176.117 -0.038 0.000 1.038 591 I CA -0.541 60.735 61.300 -0.040 0.000 1.083 591 I CB 1.560 39.550 38.000 -0.016 0.000 1.223 591 I HN 0.791 nan 8.210 nan 0.000 0.443 592 A N 7.454 130.260 122.820 -0.023 0.000 2.269 592 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 592 A C -0.560 177.004 177.584 -0.033 0.000 1.266 592 A CA -0.521 51.497 52.037 -0.031 0.000 0.894 592 A CB 0.496 19.474 19.000 -0.037 0.000 1.147 592 A HN 0.828 nan 8.150 nan 0.000 0.537 593 I N 2.187 122.741 120.570 -0.027 0.000 2.321 593 I HA 0.692 4.861 4.170 -0.000 0.000 0.291 593 I C -0.627 175.466 176.117 -0.040 0.000 0.998 593 I CA -0.033 61.251 61.300 -0.027 0.000 1.227 593 I CB 1.188 39.183 38.000 -0.007 0.000 1.368 593 I HN 0.633 nan 8.210 nan 0.000 0.466 594 D N 5.538 125.906 120.400 -0.055 0.000 2.652 594 D HA 0.795 5.435 4.640 -0.000 0.000 0.285 594 D C -1.655 174.607 176.300 -0.064 0.000 1.173 594 D CA -0.517 53.449 54.000 -0.058 0.000 0.981 594 D CB 2.201 42.960 40.800 -0.068 0.000 1.440 594 D HN 0.763 nan 8.370 nan 0.000 0.485 595 A N 0.956 123.740 122.820 -0.059 0.000 2.303 595 A HA 0.692 5.012 4.320 -0.000 0.000 0.320 595 A C -0.670 176.877 177.584 -0.062 0.000 1.192 595 A CA -0.559 51.442 52.037 -0.060 0.000 0.821 595 A CB 0.242 19.214 19.000 -0.047 0.000 1.188 595 A HN 0.473 nan 8.150 nan 0.000 0.492 596 L N 1.263 122.446 121.223 -0.067 0.000 2.397 596 L HA 0.818 5.158 4.340 -0.000 0.000 0.266 596 L C 0.655 177.492 176.870 -0.054 0.000 1.040 596 L CA -0.900 53.903 54.840 -0.062 0.000 0.800 596 L CB 1.276 43.295 42.059 -0.067 0.000 1.324 596 L HN 0.692 nan 8.230 nan 0.000 0.469 597 A N 0.253 123.045 122.820 -0.047 0.000 2.288 597 A HA 0.786 5.106 4.320 -0.000 0.000 0.320 597 A C -0.347 177.213 177.584 -0.041 0.000 1.217 597 A CA -0.418 51.593 52.037 -0.044 0.000 0.840 597 A CB 0.958 19.933 19.000 -0.042 0.000 1.179 597 A HN 0.711 nan 8.150 nan 0.000 0.504 598 A N 1.829 124.622 122.820 -0.045 0.000 2.282 598 A HA 0.668 4.988 4.320 -0.000 0.000 0.319 598 A C 1.108 178.671 177.584 -0.036 0.000 1.121 598 A CA -0.501 51.511 52.037 -0.042 0.000 0.836 598 A CB 0.685 19.654 19.000 -0.052 0.000 1.146 598 A HN 0.991 nan 8.150 nan 0.000 0.494 599 R N 0.135 120.618 120.500 -0.030 0.000 2.075 599 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 599 R C 0.421 176.705 176.300 -0.027 0.000 1.118 599 R CA 1.317 57.402 56.100 -0.025 0.000 0.986 599 R CB -0.061 30.229 30.300 -0.017 0.000 0.884 599 R HN 0.785 nan 8.270 nan 0.000 0.439 600 S N -0.127 115.556 115.700 -0.030 0.000 2.442 600 S HA 0.246 4.716 4.470 -0.000 0.000 0.297 600 S C 1.158 175.732 174.600 -0.043 0.000 1.131 600 S CA -0.738 57.443 58.200 -0.031 0.000 1.092 600 S CB 1.238 64.422 63.200 -0.027 0.000 0.998 600 S HN 0.246 nan 8.310 nan 0.000 0.478 601 I N 1.831 122.375 120.570 -0.045 0.000 2.502 601 I HA -0.244 3.926 4.170 -0.000 0.000 0.258 601 I C 2.264 178.338 176.117 -0.072 0.000 1.172 601 I CA 1.375 62.639 61.300 -0.059 0.000 1.430 601 I CB -0.429 37.539 38.000 -0.052 0.000 1.086 601 I HN 0.772 nan 8.210 nan 0.000 0.440 602 E N 0.561 120.726 120.200 -0.059 0.000 2.072 602 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 602 E C 1.491 178.048 176.600 -0.071 0.000 0.985 602 E CA 0.577 56.940 56.400 -0.061 0.000 0.801 602 E CB -0.026 29.648 29.700 -0.044 0.000 0.750 602 E HN 0.269 nan 8.360 nan 0.000 0.452 603 R N 1.254 121.716 120.500 -0.064 0.000 2.849 603 R HA 0.125 4.465 4.340 -0.000 0.000 0.238 603 R C -0.627 175.622 176.300 -0.085 0.000 1.403 603 R CA 0.103 56.163 56.100 -0.066 0.000 1.303 603 R CB -0.385 29.885 30.300 -0.050 0.000 1.191 603 R HN 0.009 nan 8.270 nan 0.000 0.533 604 V N 1.757 121.606 119.914 -0.109 0.000 2.513 604 V HA 0.143 4.263 4.120 -0.000 0.000 0.299 604 V C 0.424 176.406 176.094 -0.187 0.000 1.035 604 V CA -0.834 61.384 62.300 -0.136 0.000 0.889 604 V CB 1.717 33.455 31.823 -0.141 0.000 0.988 604 V HN 0.480 nan 8.190 nan 0.000 0.440 605 N N 3.237 121.830 118.700 -0.178 0.000 2.693 605 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 605 N C 0.462 175.877 175.510 -0.159 0.000 1.119 605 N CA 1.285 54.219 53.050 -0.193 0.000 0.717 605 N CB -0.781 37.477 38.487 -0.381 0.000 1.071 605 N HN 0.978 nan 8.380 nan 0.000 0.555 606 A N -1.903 120.838 122.820 -0.131 0.000 2.733 606 A HA 0.261 4.581 4.320 -0.000 0.000 0.232 606 A C 0.484 178.012 177.584 -0.094 0.000 1.251 606 A CA 0.765 52.740 52.037 -0.103 0.000 1.015 606 A CB 0.808 19.750 19.000 -0.097 0.000 1.291 606 A HN 0.280 nan 8.150 nan 0.000 0.595 607 T N 0.660 115.152 114.554 -0.104 0.000 2.881 607 T HA 0.648 4.998 4.350 -0.000 0.000 0.291 607 T C -0.969 173.654 174.700 -0.127 0.000 0.990 607 T CA -0.389 61.652 62.100 -0.098 0.000 0.976 607 T CB 0.255 69.079 68.868 -0.074 0.000 0.970 607 T HN 0.213 nan 8.240 nan 0.000 0.438 608 I N 4.394 124.871 120.570 -0.155 0.000 2.385 608 I HA 0.481 4.651 4.170 -0.000 0.000 0.294 608 I C 0.135 176.185 176.117 -0.112 0.000 0.988 608 I CA -0.817 60.358 61.300 -0.207 0.000 1.265 608 I CB 1.705 39.457 38.000 -0.413 0.000 1.388 608 I HN 0.488 nan 8.210 nan 0.000 0.480 609 Q N 6.974 126.715 119.800 -0.099 0.000 2.309 609 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 609 Q C -1.510 174.431 176.000 -0.098 0.000 1.023 609 Q CA -0.601 55.156 55.803 -0.077 0.000 0.758 609 Q CB 2.065 30.761 28.738 -0.071 0.000 1.247 609 Q HN 0.643 nan 8.270 nan 0.000 0.455 610 I N 2.505 122.983 120.570 -0.154 0.000 2.437 610 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 610 I C -0.159 175.694 176.117 -0.441 0.000 0.984 610 I CA -0.440 60.653 61.300 -0.344 0.000 1.214 610 I CB 1.874 39.523 38.000 -0.586 0.000 1.365 610 I HN 0.677 nan 8.210 nan 0.000 0.469 611 S N 0.858 116.329 115.700 -0.382 0.000 2.558 611 S HA 0.359 4.829 4.470 -0.000 0.000 0.277 611 S C -0.165 174.538 174.600 0.173 0.000 1.143 611 S CA -0.281 57.881 58.200 -0.065 0.000 0.865 611 S CB 1.216 64.425 63.200 0.014 0.000 1.102 611 S HN 0.690 nan 8.310 nan 0.000 0.454 612 D N 1.520 122.167 120.400 0.412 0.000 2.224 612 D HA 0.040 4.680 4.640 -0.000 0.000 0.205 612 D C 1.775 178.222 176.300 0.246 0.000 0.965 612 D CA 1.474 55.680 54.000 0.344 0.000 0.852 612 D CB -0.627 40.343 40.800 0.283 0.000 0.947 612 D HN 0.572 nan 8.370 nan 0.000 0.494 613 S N -0.474 115.381 115.700 0.259 0.000 2.381 613 S HA 0.234 4.704 4.470 -0.000 0.000 0.230 613 S C 1.732 176.416 174.600 0.141 0.000 1.052 613 S CA 1.584 59.977 58.200 0.321 0.000 1.068 613 S CB -0.568 62.843 63.200 0.352 0.000 0.918 613 S HN 1.607 nan 8.310 nan 0.000 0.448 614 G N 0.313 109.102 108.800 -0.018 0.000 2.610 614 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.304 614 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.304 614 G C -0.760 173.967 174.900 -0.288 0.000 1.309 614 G CA -0.567 44.492 45.100 -0.070 0.000 0.906 614 G HN 0.222 nan 8.290 nan 0.000 0.521 615 I N 1.822 122.258 120.570 -0.223 0.000 2.371 615 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 615 I C 1.026 176.980 176.117 -0.271 0.000 1.028 615 I CA -0.165 60.962 61.300 -0.288 0.000 1.345 615 I CB 0.248 38.162 38.000 -0.144 0.000 1.407 615 I HN 0.494 nan 8.210 nan 0.000 0.501 616 H N 6.861 125.768 119.070 -0.272 0.000 2.511 616 H HA 0.199 4.755 4.556 -0.000 0.000 0.346 616 H C -1.767 173.488 175.328 -0.122 0.000 1.128 616 H CA -1.870 54.008 56.048 -0.282 0.000 1.342 616 H CB 0.570 30.157 29.762 -0.291 0.000 1.470 616 H HN 0.326 nan 8.280 nan 0.000 0.546 617 P HA -0.001 nan 4.420 nan 0.000 0.261 617 P C -0.450 176.868 177.300 0.031 0.000 1.463 617 P CA 0.675 63.803 63.100 0.046 0.000 0.834 617 P CB -0.174 31.561 31.700 0.059 0.000 1.715 618 G N -1.765 107.046 108.800 0.018 0.000 2.433 618 G HA2 0.515 4.475 3.960 -0.000 0.000 0.306 618 G HA3 0.515 4.475 3.960 -0.000 0.000 0.306 618 G C -0.353 174.538 174.900 -0.015 0.000 1.627 618 G CA 0.347 45.448 45.100 0.001 0.000 0.893 618 G HN 0.197 nan 8.290 nan 0.000 0.648 619 S N -0.545 115.137 115.700 -0.029 0.000 6.884 619 S HA 0.605 5.075 4.470 -0.000 0.000 0.076 619 S C 1.938 176.513 174.600 -0.041 0.000 1.403 619 S CA 1.354 59.530 58.200 -0.041 0.000 1.134 619 S CB -0.810 62.357 63.200 -0.056 0.000 1.550 619 S HN 2.084 nan 8.310 nan 0.000 0.558 620 G N 1.551 110.328 108.800 -0.039 0.000 2.587 620 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 620 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 620 G C 1.615 176.494 174.900 -0.035 0.000 1.240 620 G CA 3.227 48.306 45.100 -0.036 0.000 0.794 620 G HN 1.541 nan 8.290 nan 0.000 0.580 621 V N -0.720 119.175 119.914 -0.032 0.000 2.450 621 V HA 0.592 4.712 4.120 -0.000 0.000 0.222 621 V C 2.258 178.323 176.094 -0.048 0.000 1.102 621 V CA 2.418 64.697 62.300 -0.036 0.000 1.102 621 V CB -0.712 31.096 31.823 -0.026 0.000 0.715 621 V HN 0.893 nan 8.190 nan 0.000 0.491 622 G N -2.196 106.579 108.800 -0.042 0.000 3.988 622 G HA2 0.417 4.377 3.960 -0.000 0.000 0.195 622 G HA3 0.417 4.377 3.960 -0.000 0.000 0.195 622 G C 0.106 174.991 174.900 -0.025 0.000 1.060 622 G CA 1.110 46.182 45.100 -0.046 0.000 0.847 622 G HN 1.359 nan 8.290 nan 0.000 0.515 623 N N 1.588 120.278 118.700 -0.016 0.000 2.841 623 N HA 0.548 5.288 4.740 -0.000 0.000 0.257 623 N C -0.139 175.369 175.510 -0.002 0.000 1.396 623 N CA -0.552 52.496 53.050 -0.002 0.000 0.823 623 N CB 0.646 39.137 38.487 0.007 0.000 1.162 623 N HN 0.018 nan 8.380 nan 0.000 0.503 624 K N 0.454 120.850 120.400 -0.006 0.000 2.098 624 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 624 K C 0.059 176.659 176.600 -0.001 0.000 0.999 624 K CA -0.347 55.934 56.287 -0.010 0.000 0.924 624 K CB 1.349 33.833 32.500 -0.026 0.000 1.028 624 K HN 0.539 nan 8.250 nan 0.000 0.466 625 R N 1.163 121.662 120.500 -0.003 0.000 2.457 625 R HA 0.190 4.530 4.340 -0.000 0.000 0.284 625 R C 0.079 176.377 176.300 -0.002 0.000 1.024 625 R CA -0.530 55.571 56.100 0.002 0.000 1.025 625 R CB 0.778 31.080 30.300 0.004 0.000 1.063 625 R HN 0.287 nan 8.270 nan 0.000 0.493 626 K N 1.979 122.383 120.400 0.007 0.000 2.453 626 K HA -0.023 4.297 4.320 -0.000 0.000 0.280 626 K C -0.005 176.589 176.600 -0.010 0.000 1.045 626 K CA 0.735 57.030 56.287 0.014 0.000 1.059 626 K CB 0.458 32.978 32.500 0.035 0.000 0.901 626 K HN 0.735 nan 8.250 nan 0.000 0.475 627 E N 5.340 125.532 120.200 -0.013 0.000 3.386 627 E HA 0.183 4.533 4.350 -0.000 0.000 0.236 627 E C -0.456 176.143 176.600 -0.001 0.000 1.227 627 E CA -0.528 55.863 56.400 -0.014 0.000 0.970 627 E CB 0.140 29.830 29.700 -0.017 0.000 1.343 627 E HN 0.527 nan 8.360 nan 0.000 0.397 628 I N -3.361 117.224 120.570 0.025 0.000 3.457 628 I HA 0.645 4.815 4.170 -0.000 0.000 0.307 628 I C 1.266 177.425 176.117 0.070 0.000 1.138 628 I CA -0.608 60.733 61.300 0.067 0.000 0.974 628 I CB 1.181 39.267 38.000 0.144 0.000 1.324 628 I HN 0.144 nan 8.210 nan 0.000 0.485 629 S N 0.651 116.412 115.700 0.100 0.000 2.368 629 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 629 S C 2.296 176.933 174.600 0.062 0.000 1.029 629 S CA 1.946 60.197 58.200 0.085 0.000 0.988 629 S CB -1.000 62.259 63.200 0.098 0.000 0.838 629 S HN 0.829 nan 8.310 nan 0.000 0.462 630 Y N -0.028 120.318 120.300 0.077 0.000 2.574 630 Y HA 0.317 4.867 4.550 -0.000 0.000 0.294 630 Y C 1.336 177.245 175.900 0.015 0.000 1.142 630 Y CA 1.203 59.333 58.100 0.049 0.000 1.314 630 Y CB -1.627 36.872 38.460 0.065 0.000 0.991 630 Y HN 0.722 nan 8.280 nan 0.000 0.555 631 E N 1.124 121.325 120.200 0.001 0.000 2.001 631 E HA 0.515 4.865 4.350 -0.000 0.000 0.279 631 E C 0.674 177.185 176.600 -0.150 0.000 1.045 631 E CA 0.111 56.464 56.400 -0.077 0.000 0.833 631 E CB -0.188 29.465 29.700 -0.079 0.000 1.077 631 E HN 0.854 nan 8.360 nan 0.000 0.397 632 T N 0.061 114.512 114.554 -0.173 0.000 2.969 632 T HA 0.595 4.945 4.350 -0.000 0.000 0.250 632 T C 1.745 176.227 174.700 -0.363 0.000 1.021 632 T CA 1.399 63.388 62.100 -0.184 0.000 1.003 632 T CB -0.975 67.865 68.868 -0.046 0.000 1.040 632 T HN 2.216 nan 8.240 nan 0.000 0.492 644 T N -0.956 113.655 114.554 0.094 0.000 2.902 644 T HA 0.553 4.903 4.350 -0.000 0.000 0.280 644 T C 0.545 175.321 174.700 0.127 0.000 0.992 644 T CA 0.085 62.251 62.100 0.110 0.000 1.015 644 T CB 1.296 70.242 68.868 0.131 0.000 1.044 644 T HN 0.653 nan 8.240 nan 0.000 0.520 645 V N 1.219 121.220 119.914 0.145 0.000 2.681 645 V HA 0.153 4.273 4.120 -0.000 0.000 0.306 645 V C 0.257 176.477 176.094 0.210 0.000 1.077 645 V CA -0.363 62.032 62.300 0.160 0.000 1.224 645 V CB -0.369 31.537 31.823 0.138 0.000 0.879 645 V HN 0.731 nan 8.190 nan 0.000 0.494 646 V N 4.550 124.567 119.914 0.173 0.000 2.378 646 V HA 0.354 4.474 4.120 -0.000 0.000 0.288 646 V C -0.020 176.172 176.094 0.162 0.000 1.016 646 V CA -0.522 61.868 62.300 0.150 0.000 0.840 646 V CB 1.581 33.461 31.823 0.094 0.000 0.994 646 V HN 0.923 nan 8.190 nan 0.000 0.431 647 D N 3.501 124.009 120.400 0.180 0.000 2.210 647 D HA 0.647 5.287 4.640 -0.000 0.000 0.249 647 D C -0.299 176.035 176.300 0.058 0.000 1.062 647 D CA -0.053 54.050 54.000 0.172 0.000 0.891 647 D CB 2.252 43.197 40.800 0.241 0.000 1.186 647 D HN 0.668 nan 8.370 nan 0.000 0.432 648 A N 3.116 125.937 122.820 0.002 0.000 2.545 648 A HA 0.360 4.680 4.320 -0.000 0.000 0.300 648 A C -0.770 176.762 177.584 -0.086 0.000 1.252 648 A CA -0.704 51.294 52.037 -0.066 0.000 0.753 648 A CB 0.890 19.809 19.000 -0.136 0.000 1.144 648 A HN 0.307 nan 8.150 nan 0.000 0.457 649 V N 3.544 123.436 119.914 -0.037 0.000 2.394 649 V HA 0.839 4.959 4.120 -0.000 0.000 0.282 649 V C -0.365 175.702 176.094 -0.046 0.000 1.031 649 V CA 0.341 62.639 62.300 -0.004 0.000 0.881 649 V CB 1.274 33.184 31.823 0.146 0.000 0.982 649 V HN 1.227 nan 8.190 nan 0.000 0.451 650 S N 6.578 122.228 115.700 -0.083 0.000 2.546 650 S HA 0.745 5.215 4.470 -0.000 0.000 0.272 650 S C -1.237 173.296 174.600 -0.112 0.000 1.140 650 S CA -0.742 57.399 58.200 -0.098 0.000 0.920 650 S CB 1.502 64.637 63.200 -0.108 0.000 1.083 650 S HN 0.593 nan 8.310 nan 0.000 0.476 651 I N 2.528 123.031 120.570 -0.112 0.000 2.377 651 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 651 I C 0.718 176.780 176.117 -0.091 0.000 0.987 651 I CA -0.302 60.929 61.300 -0.115 0.000 1.185 651 I CB 1.716 39.639 38.000 -0.127 0.000 1.341 651 I HN 0.843 nan 8.210 nan 0.000 0.455 652 T N 1.424 115.924 114.554 -0.089 0.000 2.799 652 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 652 T C 0.765 175.417 174.700 -0.080 0.000 0.947 652 T CA 0.013 62.066 62.100 -0.078 0.000 1.141 652 T CB 0.932 69.755 68.868 -0.075 0.000 0.891 652 T HN 0.813 nan 8.240 nan 0.000 0.533 653 S N 1.131 116.790 115.700 -0.068 0.000 2.575 653 S HA 0.515 4.985 4.470 -0.000 0.000 0.230 653 S C 0.851 175.417 174.600 -0.058 0.000 1.062 653 S CA 0.236 58.399 58.200 -0.062 0.000 0.913 653 S CB 0.181 63.356 63.200 -0.042 0.000 0.837 653 S HN 1.134 nan 8.310 nan 0.000 0.487 654 D N 1.105 121.474 120.400 -0.052 0.000 2.575 654 D HA 0.573 5.213 4.640 -0.000 0.000 0.250 654 D C -0.711 175.560 176.300 -0.048 0.000 1.279 654 D CA -0.418 53.555 54.000 -0.046 0.000 0.925 654 D CB 0.731 41.509 40.800 -0.036 0.000 1.261 654 D HN 0.066 nan 8.370 nan 0.000 0.567 655 T N 2.455 116.979 114.554 -0.049 0.000 2.834 655 T HA 0.312 4.662 4.350 -0.000 0.000 0.298 655 T C 1.050 175.726 174.700 -0.040 0.000 0.966 655 T CA 0.005 62.078 62.100 -0.045 0.000 1.141 655 T CB -0.029 68.812 68.868 -0.044 0.000 0.905 655 T HN 0.438 nan 8.240 nan 0.000 0.535 656 I N 1.752 122.297 120.570 -0.042 0.000 2.993 656 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 656 I C 1.469 177.563 176.117 -0.038 0.000 1.215 656 I CA 0.018 61.291 61.300 -0.045 0.000 1.393 656 I CB 0.167 38.134 38.000 -0.055 0.000 1.371 656 I HN 0.736 nan 8.210 nan 0.000 0.602 657 D N 4.999 125.376 120.400 -0.038 0.000 2.662 657 D HA 0.373 5.013 4.640 -0.000 0.000 0.228 657 D C 0.032 176.317 176.300 -0.025 0.000 1.093 657 D CA -0.027 53.956 54.000 -0.028 0.000 1.075 657 D CB -1.051 39.734 40.800 -0.025 0.000 1.122 657 D HN 0.442 nan 8.370 nan 0.000 0.475 658 F N 1.352 121.288 119.950 -0.024 0.000 2.334 658 F HA 0.607 5.134 4.527 -0.000 0.000 0.365 658 F C 0.241 176.034 175.800 -0.011 0.000 1.124 658 F CA -1.367 56.622 58.000 -0.018 0.000 1.166 658 F CB -0.281 38.706 39.000 -0.021 0.000 1.355 658 F HN 0.422 nan 8.300 nan 0.000 0.532 659 I N 4.077 124.645 120.570 -0.005 0.000 2.395 659 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 659 I C -0.259 175.859 176.117 0.002 0.000 1.023 659 I CA -0.374 60.926 61.300 -0.000 0.000 1.350 659 I CB 1.631 39.635 38.000 0.005 0.000 1.409 659 I HN 0.573 nan 8.210 nan 0.000 0.507 660 L N 7.339 128.563 121.223 0.000 0.000 2.283 660 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 660 L C 1.198 178.070 176.870 0.003 0.000 1.033 660 L CA -0.250 54.590 54.840 0.001 0.000 0.848 660 L CB 1.059 43.117 42.059 -0.002 0.000 1.226 660 L HN 0.789 nan 8.230 nan 0.000 0.429 661 K N 0.143 120.547 120.400 0.006 0.000 2.243 661 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 661 K C 2.034 178.637 176.600 0.005 0.000 1.051 661 K CA 1.318 57.609 56.287 0.006 0.000 0.970 661 K CB -1.367 31.138 32.500 0.009 0.000 0.755 661 K HN 0.846 nan 8.250 nan 0.000 0.465 662 H N -1.873 117.199 119.070 0.004 0.000 2.457 662 H HA 0.074 4.630 4.556 -0.000 0.000 0.297 662 H C 2.410 177.739 175.328 0.002 0.000 1.092 662 H CA 2.400 58.450 56.048 0.003 0.000 1.309 662 H CB -1.234 28.530 29.762 0.003 0.000 1.382 662 H HN 0.755 nan 8.280 nan 0.000 0.535 663 F N 0.961 120.912 119.950 0.001 0.000 2.113 663 F HA 0.163 4.690 4.527 -0.000 0.000 0.297 663 F C 3.078 178.878 175.800 0.000 0.000 1.103 663 F CA 1.616 59.615 58.000 -0.000 0.000 1.248 663 F CB -1.133 37.866 39.000 -0.002 0.000 0.999 663 F HN 0.695 nan 8.300 nan 0.000 0.475 664 G N -0.837 107.964 108.800 0.001 0.000 2.453 664 G HA2 0.147 4.106 3.960 -0.000 0.000 0.215 664 G HA3 0.147 4.106 3.960 -0.000 0.000 0.215 664 G C 1.767 176.668 174.900 0.002 0.000 1.147 664 G CA 1.230 46.331 45.100 0.001 0.000 0.802 664 G HN 0.854 nan 8.290 nan 0.000 0.535 665 R N 0.785 121.287 120.500 0.002 0.000 2.371 665 R HA 0.007 4.346 4.340 -0.000 0.000 0.226 665 R C 1.961 178.262 176.300 0.002 0.000 1.132 665 R CA 1.941 58.042 56.100 0.002 0.000 1.027 665 R CB -1.002 29.299 30.300 0.003 0.000 0.848 665 R HN 0.613 nan 8.270 nan 0.000 0.479 666 E N -0.935 119.265 120.200 0.001 0.000 2.299 666 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 666 E C 1.732 178.333 176.600 0.001 0.000 0.998 666 E CA 0.447 56.848 56.400 0.001 0.000 0.851 666 E CB 0.085 29.785 29.700 0.001 0.000 0.795 666 E HN 0.418 nan 8.360 nan 0.000 0.492 667 M N 0.324 119.925 119.600 0.001 0.000 2.254 667 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 667 M C 2.446 178.747 176.300 0.001 0.000 1.066 667 M CA 1.515 56.816 55.300 0.001 0.000 1.123 667 M CB -0.786 31.814 32.600 0.001 0.000 1.388 667 M HN 0.064 nan 8.290 nan 0.000 0.425 668 K N 0.716 121.117 120.400 0.001 0.000 2.442 668 K HA -0.020 4.300 4.320 -0.000 0.000 0.198 668 K C 1.787 178.388 176.600 0.001 0.000 1.044 668 K CA 1.831 58.119 56.287 0.001 0.000 0.948 668 K CB -1.461 31.040 32.500 0.002 0.000 0.762 668 K HN 0.661 nan 8.250 nan 0.000 0.472 669 E N -1.346 118.855 120.200 0.001 0.000 2.290 669 E HA 0.180 4.530 4.350 -0.000 0.000 0.197 669 E C 2.041 178.642 176.600 0.001 0.000 0.948 669 E CA 0.834 57.235 56.400 0.001 0.000 0.895 669 E CB -0.504 29.197 29.700 0.001 0.000 0.865 669 E HN 0.779 nan 8.360 nan 0.000 0.486 670 Q N 0.136 119.936 119.800 0.001 0.000 2.322 670 Q HA 0.565 4.905 4.340 -0.000 0.000 0.203 670 Q C 1.013 177.013 176.000 0.001 0.000 0.923 670 Q CA 0.513 56.317 55.803 0.001 0.000 0.949 670 Q CB 0.055 28.793 28.738 0.000 0.000 1.039 670 Q HN 0.991 nan 8.270 nan 0.000 0.496 706 G N 0.828 109.628 108.800 0.000 0.000 2.415 706 G HA2 0.914 4.874 3.960 -0.000 0.000 0.269 706 G HA3 0.914 4.874 3.960 -0.000 0.000 0.269 706 G C 0.154 175.054 174.900 0.000 0.000 1.209 706 G CA 0.790 45.890 45.100 0.000 0.000 0.835 706 G HN 2.546 nan 8.290 nan 0.000 0.534 707 M N 1.378 120.978 119.600 0.001 0.000 2.653 707 M HA 0.784 5.264 4.480 -0.000 0.000 0.262 707 M C 1.533 177.834 176.300 0.001 0.000 1.002 707 M CA -0.274 55.027 55.300 0.001 0.000 1.084 707 M CB -0.244 32.356 32.600 0.001 0.000 1.511 707 M HN 1.736 nan 8.290 nan 0.000 0.612 708 I N 1.826 122.397 120.570 0.001 0.000 3.446 708 I HA 0.397 4.567 4.170 -0.000 0.000 0.294 708 I C 1.330 177.448 176.117 0.002 0.000 1.185 708 I CA 0.793 62.094 61.300 0.001 0.000 1.617 708 I CB -2.116 35.884 38.000 0.001 0.000 1.576 708 I HN 1.262 nan 8.210 nan 0.000 0.741 709 G N 3.042 111.843 108.800 0.002 0.000 2.421 709 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 709 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 709 G C 1.515 176.417 174.900 0.003 0.000 1.143 709 G CA 1.300 46.402 45.100 0.002 0.000 0.784 709 G HN 1.246 nan 8.290 nan 0.000 0.541 710 T N 0.011 114.566 114.554 0.003 0.000 2.849 710 T HA 0.293 4.643 4.350 -0.000 0.000 0.270 710 T C 1.543 176.245 174.700 0.003 0.000 1.066 710 T CA 1.524 63.626 62.100 0.003 0.000 1.130 710 T CB -0.654 68.215 68.868 0.003 0.000 0.864 710 T HN 0.798 nan 8.240 nan 0.000 0.481 711 L N 1.336 122.560 121.223 0.003 0.000 2.404 711 L HA 0.747 5.087 4.340 -0.000 0.000 0.277 711 L C -1.447 175.424 176.870 0.003 0.000 1.184 711 L CA -0.883 53.958 54.840 0.003 0.000 1.013 711 L CB -0.545 41.515 42.059 0.002 0.000 1.318 711 L HN 0.479 nan 8.230 nan 0.000 0.435 712 P HA 0.624 nan 4.420 nan 0.000 0.314 712 P C -0.647 176.656 177.300 0.006 0.000 1.401 712 P CA -0.231 62.872 63.100 0.005 0.000 1.175 712 P CB 2.004 33.708 31.700 0.006 0.000 1.676 713 D N -0.343 120.061 120.400 0.006 0.000 2.390 713 D HA 0.135 4.775 4.640 -0.000 0.000 0.279 713 D C 0.019 176.324 176.300 0.009 0.000 1.193 713 D CA 0.164 54.168 54.000 0.006 0.000 1.112 713 D CB 0.305 41.108 40.800 0.005 0.000 1.182 713 D HN 0.378 nan 8.370 nan 0.000 0.569 714 E N 0.563 120.769 120.200 0.010 0.000 2.351 714 E HA -0.022 4.328 4.350 -0.000 0.000 0.236 714 E C 0.715 177.324 176.600 0.015 0.000 1.341 714 E CA -0.001 56.407 56.400 0.014 0.000 1.579 714 E CB -0.507 29.203 29.700 0.016 0.000 1.393 714 E HN 0.390 nan 8.360 nan 0.000 0.438 715 E N -0.885 119.322 120.200 0.012 0.000 2.474 715 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 715 E C 1.625 178.234 176.600 0.016 0.000 1.041 715 E CA 0.110 56.516 56.400 0.009 0.000 0.874 715 E CB 0.121 29.823 29.700 0.003 0.000 0.914 715 E HN 0.052 nan 8.360 nan 0.000 0.498 716 K N 1.112 121.524 120.400 0.020 0.000 2.097 716 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 716 K C 2.624 179.250 176.600 0.042 0.000 1.050 716 K CA 1.695 57.998 56.287 0.026 0.000 0.938 716 K CB -0.186 32.328 32.500 0.022 0.000 0.718 716 K HN 0.170 nan 8.250 nan 0.000 0.442 717 R N 0.454 120.982 120.500 0.046 0.000 2.117 717 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 717 R C 2.411 178.775 176.300 0.105 0.000 1.143 717 R CA 2.298 58.440 56.100 0.070 0.000 0.968 717 R CB -1.908 28.430 30.300 0.064 0.000 0.863 717 R HN 0.531 nan 8.270 nan 0.000 0.444 718 R N 0.390 120.930 120.500 0.067 0.000 2.115 718 R HA 0.330 4.670 4.340 -0.000 0.000 0.226 718 R C 2.418 178.744 176.300 0.045 0.000 1.100 718 R CA 1.317 57.438 56.100 0.037 0.000 0.980 718 R CB -0.992 29.297 30.300 -0.018 0.000 0.875 718 R HN 0.593 nan 8.270 nan 0.000 0.445 719 L N -0.004 121.247 121.223 0.047 0.000 2.007 719 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 719 L C 2.343 179.255 176.870 0.070 0.000 1.073 719 L CA 1.109 55.974 54.840 0.042 0.000 0.744 719 L CB -0.164 41.911 42.059 0.027 0.000 0.898 719 L HN 0.250 nan 8.230 nan 0.000 0.435 720 I N -0.433 120.182 120.570 0.075 0.000 2.264 720 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 720 I C 2.497 178.681 176.117 0.111 0.000 1.111 720 I CA 1.300 62.643 61.300 0.071 0.000 1.382 720 I CB -1.784 36.247 38.000 0.052 0.000 1.060 720 I HN 0.486 nan 8.210 nan 0.000 0.418 721 H N 2.070 121.152 119.070 0.021 0.000 2.261 721 H HA -0.263 4.293 4.556 -0.000 0.000 0.290 721 H C 2.041 177.379 175.328 0.016 0.000 1.081 721 H CA 3.050 59.112 56.048 0.023 0.000 1.196 721 H CB -0.147 29.626 29.762 0.018 0.000 1.350 721 H HN 0.438 nan 8.280 nan 0.000 0.498 722 E N 1.007 121.408 120.200 0.335 0.000 2.347 722 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 722 E C 2.462 179.126 176.600 0.107 0.000 1.008 722 E CA 1.020 57.538 56.400 0.198 0.000 0.852 722 E CB -1.088 28.649 29.700 0.062 0.000 0.783 722 E HN 0.624 nan 8.360 nan 0.000 0.505 723 V N -0.315 119.653 119.914 0.089 0.000 2.809 723 V HA 0.286 4.406 4.120 -0.000 0.000 0.256 723 V C 2.175 178.294 176.094 0.043 0.000 1.080 723 V CA 1.474 63.805 62.300 0.052 0.000 1.102 723 V CB -0.043 31.806 31.823 0.043 0.000 0.705 723 V HN 0.432 nan 8.190 nan 0.000 0.475 724 L N 0.095 121.348 121.223 0.051 0.000 3.017 724 L HA 0.626 4.966 4.340 -0.000 0.000 0.255 724 L C 1.326 178.211 176.870 0.024 0.000 1.247 724 L CA 0.108 54.962 54.840 0.024 0.000 1.038 724 L CB -0.358 41.703 42.059 0.002 0.000 1.380 724 L HN 0.578 nan 8.230 nan 0.000 0.548 725 A N 0.436 123.287 122.820 0.051 0.000 5.726 725 A HA -0.253 4.067 4.320 -0.000 0.000 0.383 725 A C -2.119 175.486 177.584 0.035 0.000 1.737 725 A CA 0.369 52.438 52.037 0.053 0.000 1.014 725 A CB -2.367 16.652 19.000 0.032 0.000 1.399 725 A HN 0.309 nan 8.150 nan 0.000 0.471 726 P HA 0.467 nan 4.420 nan 0.000 0.277 726 P C 0.364 177.654 177.300 -0.017 0.000 1.276 726 P CA 0.248 63.351 63.100 0.004 0.000 0.788 726 P CB -0.035 31.674 31.700 0.014 0.000 1.114 727 L N -3.918 117.291 121.223 -0.022 0.000 3.851 727 L HA -0.247 4.093 4.340 -0.000 0.000 0.438 727 L C 0.963 177.824 176.870 -0.014 0.000 1.171 727 L CA 1.226 56.058 54.840 -0.012 0.000 0.895 727 L CB -2.829 39.229 42.059 -0.002 0.000 1.800 727 L HN 0.459 nan 8.230 nan 0.000 0.960 728 G N -0.919 107.855 108.800 -0.042 0.000 2.404 728 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 728 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 728 G C 1.083 175.984 174.900 0.001 0.000 1.189 728 G CA 0.854 45.932 45.100 -0.036 0.000 0.789 728 G HN 0.713 nan 8.290 nan 0.000 0.533 729 H N 2.100 121.107 119.070 -0.106 0.000 2.368 729 H HA -0.168 4.388 4.556 -0.000 0.000 0.292 729 H C 0.674 175.973 175.328 -0.048 0.000 1.117 729 H CA 1.787 57.790 56.048 -0.074 0.000 1.231 729 H CB -0.128 29.589 29.762 -0.075 0.000 1.359 729 H HN 0.553 nan 8.280 nan 0.000 0.490 730 N N -0.064 118.660 118.700 0.041 0.000 3.114 730 N HA 0.324 5.064 4.740 -0.000 0.000 0.289 730 N C -1.612 173.891 175.510 -0.012 0.000 1.519 730 N CA -0.450 52.599 53.050 -0.001 0.000 1.026 730 N CB 0.983 39.488 38.487 0.031 0.000 1.306 730 N HN 0.110 nan 8.380 nan 0.000 0.495 731 L N 1.091 122.297 121.223 -0.028 0.000 2.543 731 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 731 L C -0.830 176.022 176.870 -0.030 0.000 0.945 731 L CA -0.705 54.122 54.840 -0.022 0.000 0.869 731 L CB 1.957 44.006 42.059 -0.017 0.000 1.294 731 L HN 0.523 nan 8.230 nan 0.000 0.405 732 M N 3.482 123.067 119.600 -0.025 0.000 2.849 732 M HA 0.918 5.398 4.480 -0.000 0.000 0.299 732 M C -1.431 174.855 176.300 -0.023 0.000 1.223 732 M CA -0.863 54.420 55.300 -0.028 0.000 0.856 732 M CB 2.063 34.647 32.600 -0.028 0.000 1.680 732 M HN 0.215 nan 8.290 nan 0.000 0.506 733 V N 1.156 121.055 119.914 -0.025 0.000 2.524 733 V HA 0.619 4.739 4.120 -0.000 0.000 0.297 733 V C -0.651 175.428 176.094 -0.026 0.000 1.035 733 V CA -0.286 62.001 62.300 -0.023 0.000 0.867 733 V CB 1.590 33.398 31.823 -0.025 0.000 1.004 733 V HN 1.102 nan 8.190 nan 0.000 0.426 734 T N 2.849 117.393 114.554 -0.017 0.000 2.864 734 T HA 0.739 5.089 4.350 -0.000 0.000 0.299 734 T C -3.044 171.659 174.700 0.004 0.000 1.166 734 T CA -2.021 60.069 62.100 -0.016 0.000 1.007 734 T CB 1.859 70.725 68.868 -0.004 0.000 1.219 734 T HN 0.347 nan 8.240 nan 0.000 0.506 735 P HA 0.255 nan 4.420 nan 0.000 0.266 735 P C 0.451 177.814 177.300 0.104 0.000 1.193 735 P CA -0.373 62.773 63.100 0.076 0.000 0.770 735 P CB 0.582 32.371 31.700 0.148 0.000 0.836 736 K N 1.058 121.514 120.400 0.094 0.000 2.217 736 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 736 K C 0.597 177.238 176.600 0.069 0.000 1.051 736 K CA 1.157 57.483 56.287 0.064 0.000 0.952 736 K CB 0.062 32.588 32.500 0.043 0.000 0.736 736 K HN 0.561 nan 8.250 nan 0.000 0.453 737 E N 1.040 121.307 120.200 0.112 0.000 2.349 737 E HA -0.013 4.337 4.350 -0.000 0.000 0.201 737 E C 0.870 177.527 176.600 0.095 0.000 1.087 737 E CA -0.162 56.252 56.400 0.024 0.000 1.128 737 E CB 0.541 30.184 29.700 -0.095 0.000 1.188 737 E HN -0.014 nan 8.360 nan 0.000 0.445 738 V N 2.044 122.065 119.914 0.178 0.000 2.794 738 V HA -0.283 3.837 4.120 -0.000 0.000 0.260 738 V C 1.594 177.756 176.094 0.114 0.000 1.103 738 V CA 2.443 64.873 62.300 0.217 0.000 1.125 738 V CB -0.292 31.597 31.823 0.110 0.000 0.702 738 V HN 0.426 nan 8.190 nan 0.000 0.494 739 D N 0.813 121.227 120.400 0.022 0.000 2.091 739 D HA -0.277 4.363 4.640 -0.000 0.000 0.199 739 D C 2.066 178.329 176.300 -0.063 0.000 0.980 739 D CA 2.170 56.159 54.000 -0.018 0.000 0.831 739 D CB -0.936 39.844 40.800 -0.034 0.000 0.987 739 D HN 0.630 nan 8.370 nan 0.000 0.460 740 M N -1.973 117.524 119.600 -0.170 0.000 2.476 740 M HA 0.164 4.644 4.480 -0.000 0.000 0.262 740 M C 1.412 177.538 176.300 -0.290 0.000 1.079 740 M CA 0.989 56.131 55.300 -0.263 0.000 1.104 740 M CB -0.492 31.875 32.600 -0.390 0.000 1.409 740 M HN -0.113 nan 8.290 nan 0.000 0.467 741 F N 0.666 120.600 119.950 -0.027 0.000 2.387 741 F HA 0.076 4.603 4.527 -0.000 0.000 0.294 741 F C 2.139 177.916 175.800 -0.038 0.000 1.093 741 F CA 0.181 58.161 58.000 -0.033 0.000 1.420 741 F CB -0.003 38.977 39.000 -0.033 0.000 1.086 741 F HN 0.062 nan 8.300 nan 0.000 0.531 742 I N 0.158 120.812 120.570 0.139 0.000 2.353 742 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 742 I C 2.244 178.376 176.117 0.024 0.000 1.119 742 I CA 1.294 62.631 61.300 0.062 0.000 1.417 742 I CB -1.123 36.898 38.000 0.034 0.000 1.078 742 I HN 0.110 nan 8.210 nan 0.000 0.421 743 E N 1.270 121.473 120.200 0.004 0.000 2.077 743 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 743 E C 1.749 178.342 176.600 -0.011 0.000 0.989 743 E CA 1.431 57.821 56.400 -0.016 0.000 0.800 743 E CB 0.001 29.677 29.700 -0.040 0.000 0.746 743 E HN 0.387 nan 8.360 nan 0.000 0.452 744 D N -0.809 119.591 120.400 -0.001 0.000 2.120 744 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 744 D C 1.862 178.167 176.300 0.007 0.000 0.972 744 D CA 0.803 54.806 54.000 0.006 0.000 0.837 744 D CB -0.302 40.510 40.800 0.021 0.000 0.989 744 D HN 0.179 nan 8.370 nan 0.000 0.469 745 M N 1.521 121.133 119.600 0.020 0.000 2.159 745 M HA -0.059 4.421 4.480 -0.000 0.000 0.263 745 M C 1.908 178.180 176.300 -0.047 0.000 1.063 745 M CA 1.206 56.491 55.300 -0.026 0.000 1.110 745 M CB -0.383 32.203 32.600 -0.024 0.000 1.374 745 M HN -0.025 nan 8.290 nan 0.000 0.411 746 A N -0.155 122.650 122.820 -0.024 0.000 1.908 746 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 746 A C 1.967 179.540 177.584 -0.018 0.000 1.181 746 A CA 2.329 54.352 52.037 -0.024 0.000 0.627 746 A CB -1.162 17.829 19.000 -0.014 0.000 0.818 746 A HN 0.676 nan 8.150 nan 0.000 0.445 747 N N -0.833 117.859 118.700 -0.012 0.000 2.331 747 N HA -0.019 4.721 4.740 -0.000 0.000 0.180 747 N C 1.361 176.876 175.510 0.007 0.000 1.019 747 N CA 1.066 54.116 53.050 -0.001 0.000 0.881 747 N CB -0.026 38.461 38.487 -0.001 0.000 0.972 747 N HN 0.249 nan 8.380 nan 0.000 0.435 748 V N -0.446 119.458 119.914 -0.016 0.000 2.446 748 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 748 V C 1.995 178.080 176.094 -0.015 0.000 1.039 748 V CA 0.944 63.233 62.300 -0.017 0.000 1.045 748 V CB -0.171 31.610 31.823 -0.070 0.000 0.681 748 V HN 0.088 nan 8.190 nan 0.000 0.459 749 V N 0.498 120.354 119.914 -0.097 0.000 2.490 749 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 749 V C 2.627 178.809 176.094 0.146 0.000 1.061 749 V CA 1.947 64.201 62.300 -0.077 0.000 1.064 749 V CB -1.045 30.708 31.823 -0.118 0.000 0.670 749 V HN 0.545 nan 8.190 nan 0.000 0.461 750 A N 0.581 123.448 122.820 0.078 0.000 1.854 750 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 750 A C 2.438 180.081 177.584 0.099 0.000 1.192 750 A CA 1.739 53.822 52.037 0.077 0.000 0.611 750 A CB -1.253 17.767 19.000 0.034 0.000 0.832 750 A HN 0.485 nan 8.150 nan 0.000 0.442 751 G N -0.557 108.301 108.800 0.096 0.000 2.421 751 G HA2 0.032 3.992 3.960 -0.000 0.000 0.216 751 G HA3 0.032 3.992 3.960 -0.000 0.000 0.216 751 G C 1.534 176.515 174.900 0.135 0.000 1.171 751 G CA 1.255 46.411 45.100 0.093 0.000 0.775 751 G HN 0.726 nan 8.290 nan 0.000 0.543 752 G N 0.451 109.403 108.800 0.254 0.000 2.432 752 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 752 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 752 G C 1.633 176.566 174.900 0.055 0.000 1.135 752 G CA 0.518 45.783 45.100 0.275 0.000 0.767 752 G HN 0.324 nan 8.290 nan 0.000 0.550 753 L N 1.074 122.408 121.223 0.185 0.000 2.141 753 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 753 L C 1.700 178.594 176.870 0.039 0.000 1.094 753 L CA 1.069 55.959 54.840 0.082 0.000 0.763 753 L CB -0.737 41.400 42.059 0.130 0.000 0.908 753 L HN 0.205 nan 8.230 nan 0.000 0.437 754 N N 0.373 119.106 118.700 0.055 0.000 2.626 754 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 754 N C 1.581 177.138 175.510 0.078 0.000 1.213 754 N CA 0.817 53.895 53.050 0.048 0.000 0.914 754 N CB 0.181 38.689 38.487 0.036 0.000 0.994 754 N HN 0.297 nan 8.380 nan 0.000 0.447 755 A N 0.581 123.432 122.820 0.053 0.000 2.067 755 A HA 0.157 4.477 4.320 -0.000 0.000 0.217 755 A C 2.233 179.878 177.584 0.102 0.000 1.156 755 A CA 0.980 53.059 52.037 0.071 0.000 0.683 755 A CB -0.200 18.795 19.000 -0.009 0.000 0.808 755 A HN 0.253 nan 8.150 nan 0.000 0.455 756 A N -0.693 122.179 122.820 0.086 0.000 2.225 756 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 756 A C 1.345 179.022 177.584 0.155 0.000 1.164 756 A CA 0.828 52.935 52.037 0.118 0.000 0.710 756 A CB -0.430 18.629 19.000 0.098 0.000 0.780 756 A HN 0.417 nan 8.150 nan 0.000 0.473 757 L N -0.643 120.698 121.223 0.196 0.000 2.984 757 L HA 0.266 4.606 4.340 -0.000 0.000 0.246 757 L C 1.026 178.124 176.870 0.380 0.000 1.268 757 L CA 0.380 55.413 54.840 0.322 0.000 1.054 757 L CB -1.124 41.145 42.059 0.350 0.000 1.393 757 L HN 0.617 nan 8.230 nan 0.000 0.532 758 H N -1.291 117.916 119.070 0.228 0.000 2.284 758 H HA -0.260 4.296 4.556 -0.000 0.000 0.322 758 H C 0.545 175.919 175.328 0.077 0.000 0.973 758 H CA 1.183 57.315 56.048 0.140 0.000 1.076 758 H CB -2.564 27.244 29.762 0.076 0.000 1.596 758 H HN 0.668 nan 8.280 nan 0.000 0.361 759 H N 0.023 119.154 119.070 0.102 0.000 2.512 759 H HA 0.479 5.035 4.556 -0.000 0.000 0.276 759 H C 1.472 176.842 175.328 0.069 0.000 1.126 759 H CA 0.983 57.083 56.048 0.087 0.000 1.060 759 H CB 0.918 30.746 29.762 0.111 0.000 1.646 759 H HN 0.981 nan 8.280 nan 0.000 0.571 760 E N 1.147 121.422 120.200 0.125 0.000 2.360 760 E HA 0.607 4.957 4.350 -0.000 0.000 0.253 760 E C 0.218 176.869 176.600 0.085 0.000 1.189 760 E CA 0.194 56.650 56.400 0.092 0.000 1.252 760 E CB -0.735 29.006 29.700 0.070 0.000 1.408 760 E HN 0.435 nan 8.360 nan 0.000 0.464 761 V N -1.327 118.623 119.914 0.061 0.000 3.406 761 V HA 0.882 5.002 4.120 -0.000 0.000 0.305 761 V C 0.988 177.111 176.094 0.049 0.000 1.136 761 V CA 0.634 62.961 62.300 0.045 0.000 1.011 761 V CB 1.592 33.413 31.823 -0.004 0.000 1.221 761 V HN 0.768 nan 8.190 nan 0.000 0.454 762 D N -2.441 117.983 120.400 0.040 0.000 4.267 762 D HA 0.455 5.095 4.640 -0.000 0.000 0.255 762 D C 1.158 177.478 176.300 0.033 0.000 0.411 762 D CA 1.794 55.817 54.000 0.037 0.000 0.675 762 D CB -1.186 39.642 40.800 0.048 0.000 1.609 762 D HN 2.602 nan 8.370 nan 0.000 0.108 763 Q N -0.731 119.090 119.800 0.036 0.000 2.439 763 Q HA -0.331 4.009 4.340 -0.000 0.000 0.247 763 Q C 0.920 176.936 176.000 0.028 0.000 0.899 763 Q CA 2.520 58.337 55.803 0.022 0.000 1.201 763 Q CB -3.100 25.640 28.738 0.004 0.000 1.608 763 Q HN 0.898 nan 8.270 nan 0.000 0.563 764 E N 0.253 120.483 120.200 0.049 0.000 2.474 764 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 764 E C -0.291 176.351 176.600 0.071 0.000 1.041 764 E CA -0.013 56.417 56.400 0.050 0.000 0.874 764 E CB 0.133 29.865 29.700 0.053 0.000 0.914 764 E HN 0.805 nan 8.360 nan 0.000 0.498 765 N N 1.189 119.946 118.700 0.096 0.000 2.068 765 N HA -0.194 4.546 4.740 -0.000 0.000 0.290 765 N C 0.384 175.901 175.510 0.012 0.000 1.372 765 N CA 0.730 53.848 53.050 0.113 0.000 0.863 765 N CB -0.379 38.115 38.487 0.012 0.000 1.174 765 N HN 0.084 nan 8.380 nan 0.000 0.494 766 F N 0.815 120.809 119.950 0.073 0.000 2.483 766 F HA 0.537 5.064 4.527 -0.000 0.000 0.187 766 F C 1.637 177.410 175.800 -0.046 0.000 0.976 766 F CA -0.206 57.810 58.000 0.027 0.000 0.973 766 F CB -0.743 38.303 39.000 0.077 0.000 2.047 766 F HN 0.381 nan 8.300 nan 0.000 0.701 767 G N -0.281 108.524 108.800 0.008 0.000 2.355 767 G HA2 0.528 4.488 3.960 -0.000 0.000 0.276 767 G HA3 0.528 4.488 3.960 -0.000 0.000 0.276 767 G C 0.748 175.630 174.900 -0.029 0.000 1.198 767 G CA 0.514 45.596 45.100 -0.029 0.000 0.876 767 G HN 1.426 nan 8.290 nan 0.000 0.478 768 A N 2.109 124.821 122.820 -0.179 0.000 1.898 768 A HA 0.320 4.640 4.320 -0.000 0.000 0.214 768 A C 2.076 179.686 177.584 0.043 0.000 1.183 768 A CA 2.146 54.074 52.037 -0.182 0.000 0.622 768 A CB -0.742 18.072 19.000 -0.309 0.000 0.824 768 A HN 1.229 nan 8.150 nan 0.000 0.444 769 Y N -1.529 118.760 120.300 -0.018 0.000 2.331 769 Y HA 0.515 5.065 4.550 -0.000 0.000 0.282 769 Y C 1.322 177.235 175.900 0.021 0.000 1.140 769 Y CA 1.388 59.487 58.100 -0.001 0.000 1.198 769 Y CB -0.605 37.829 38.460 -0.043 0.000 1.159 769 Y HN 0.862 nan 8.280 nan 0.000 0.512 770 T N -2.690 111.865 114.554 0.001 0.000 2.830 770 T HA 0.702 5.052 4.350 -0.000 0.000 0.322 770 T C 0.033 174.730 174.700 -0.004 0.000 1.501 770 T CA 0.706 62.812 62.100 0.010 0.000 1.036 770 T CB -0.822 68.051 68.868 0.008 0.000 1.379 770 T HN 2.666 nan 8.240 nan 0.000 0.493 771 H N 0.000 119.072 119.070 0.003 0.000 2.539 771 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 771 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 771 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 771 H HN 0.000 nan 8.280 nan 0.000 0.496