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 1vbu_1_A DATA FIRST_RESID 517 DATA SEQUENCE VSLRELAEKL NIYIGFAAIN NFWSLSDAEK YMEVARREFN ILTPENQMKW DATA SEQUENCE DTIHPERDRY NFTPAEKHVE FAEENDMIVH GHTLVWHNQL PGWITGREWT DATA SEQUENCE KEELLNVLED HIKTVVSHFK GRVKIWDVVN EAVSDSGTYR ESVWYKTIGP DATA SEQUENCE EYIEKAFRWA KEADPDAILI YNDYSIEEIN AKSNFVYNMI KELKEKGVPV DATA SEQUENCE DGIGFQMHID YRGLNYDSFR RNLERFAKLG LQIYITEMDV RIPLSGSEEY DATA SEQUENCE YLKKQAEVCA KIFDICLDNP AVKAIQFWGF TDKYSWVPGF FKGYGKALLF DATA SEQUENCE DENYNPKPCY YAIKEVLEKK IEER 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 517 V HA 0.000 nan 4.120 nan 0.000 0.244 517 V C 0.000 176.090 176.094 -0.007 0.000 1.182 517 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 517 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 518 S N 6.274 121.962 115.700 -0.020 0.000 2.645 518 S HA 0.563 4.855 4.470 -0.296 0.000 0.266 518 S C 1.136 175.704 174.600 -0.054 0.000 1.258 518 S CA -0.368 57.813 58.200 -0.031 0.000 0.990 518 S CB 1.420 64.581 63.200 -0.064 0.000 0.967 518 S HN 0.844 nan 8.310 nan 0.000 0.556 519 L N 0.848 122.028 121.223 -0.072 0.000 2.046 519 L HA -0.139 4.023 4.340 -0.296 0.000 0.208 519 L C 3.002 179.884 176.870 0.020 0.000 1.077 519 L CA 1.812 56.623 54.840 -0.048 0.000 0.747 519 L CB -0.668 41.384 42.059 -0.011 0.000 0.896 519 L HN 0.828 nan 8.230 nan 0.000 0.432 520 R N 0.425 120.929 120.500 0.007 0.000 2.120 520 R HA -0.166 3.996 4.340 -0.296 0.000 0.234 520 R C 1.788 178.097 176.300 0.014 0.000 1.123 520 R CA 1.448 57.577 56.100 0.048 0.000 0.975 520 R CB -0.544 29.781 30.300 0.042 0.000 0.866 520 R HN 0.381 nan 8.270 nan 0.000 0.446 521 E N 1.199 121.392 120.200 -0.011 0.000 2.077 521 E HA -0.116 4.056 4.350 -0.296 0.000 0.193 521 E C 2.094 178.686 176.600 -0.013 0.000 0.989 521 E CA 1.391 57.782 56.400 -0.016 0.000 0.800 521 E CB -0.096 29.591 29.700 -0.021 0.000 0.746 521 E HN 0.355 nan 8.360 nan 0.000 0.452 522 L N 0.362 121.580 121.223 -0.009 0.000 2.109 522 L HA -0.106 4.057 4.340 -0.296 0.000 0.207 522 L C 2.561 179.437 176.870 0.010 0.000 1.086 522 L CA 0.795 55.633 54.840 -0.003 0.000 0.760 522 L CB -0.423 41.630 42.059 -0.010 0.000 0.910 522 L HN 0.133 nan 8.230 nan 0.000 0.437 523 A N 0.179 123.016 122.820 0.028 0.000 1.902 523 A HA -0.222 3.920 4.320 -0.296 0.000 0.217 523 A C 2.170 179.725 177.584 -0.047 0.000 1.181 523 A CA 1.662 53.715 52.037 0.026 0.000 0.623 523 A CB -0.423 18.621 19.000 0.073 0.000 0.818 523 A HN 0.448 nan 8.150 nan 0.000 0.443 524 E N -0.169 119.998 120.200 -0.056 0.000 2.110 524 E HA -0.196 3.976 4.350 -0.296 0.000 0.193 524 E C 1.971 178.532 176.600 -0.064 0.000 0.988 524 E CA 1.392 57.740 56.400 -0.085 0.000 0.804 524 E CB -0.153 29.513 29.700 -0.057 0.000 0.745 524 E HN 0.586 nan 8.360 nan 0.000 0.458 525 K N 0.272 120.650 120.400 -0.038 0.000 2.211 525 K HA -0.049 4.093 4.320 -0.296 0.000 0.203 525 K C 1.636 178.219 176.600 -0.027 0.000 1.050 525 K CA 0.682 56.953 56.287 -0.028 0.000 0.945 525 K CB 0.122 32.612 32.500 -0.017 0.000 0.732 525 K HN 0.130 nan 8.250 nan 0.000 0.451 526 L N 1.265 122.471 121.223 -0.028 0.000 2.628 526 L HA 0.052 4.214 4.340 -0.296 0.000 0.229 526 L C -0.446 176.396 176.870 -0.047 0.000 1.137 526 L CA -0.203 54.623 54.840 -0.023 0.000 0.909 526 L CB -0.605 41.456 42.059 0.002 0.000 1.137 526 L HN 0.329 nan 8.230 nan 0.000 0.470 527 N N 0.565 119.217 118.700 -0.079 0.000 2.725 527 N HA -0.250 4.312 4.740 -0.296 0.000 0.251 527 N C -0.429 174.988 175.510 -0.156 0.000 1.031 527 N CA 1.275 54.252 53.050 -0.121 0.000 0.720 527 N CB -2.279 36.164 38.487 -0.073 0.000 0.930 527 N HN 0.620 nan 8.380 nan 0.000 0.543 528 I N -6.522 113.935 120.570 -0.188 0.000 3.264 528 I HA 0.794 4.786 4.170 -0.296 0.000 0.315 528 I C -0.923 175.050 176.117 -0.240 0.000 1.154 528 I CA -1.617 59.597 61.300 -0.144 0.000 0.962 528 I CB 1.282 39.270 38.000 -0.021 0.000 1.265 528 I HN -0.094 nan 8.210 nan 0.000 0.463 529 Y N 2.087 122.437 120.300 0.084 0.000 2.446 529 Y HA 0.745 5.122 4.550 -0.289 0.000 0.338 529 Y C -0.277 175.735 175.900 0.187 0.000 1.055 529 Y CA -0.738 57.443 58.100 0.136 0.000 1.101 529 Y CB 1.966 40.509 38.460 0.139 0.000 1.221 529 Y HN 0.302 nan 8.280 nan 0.000 0.460 530 I N 2.182 122.997 120.570 0.408 0.000 2.478 530 I HA 0.683 4.675 4.170 -0.296 0.000 0.287 530 I C 0.108 176.551 176.117 0.544 0.000 1.042 530 I CA -0.300 61.278 61.300 0.463 0.000 1.067 530 I CB 1.829 40.123 38.000 0.491 0.000 1.233 530 I HN 0.818 nan 8.210 nan 0.000 0.431 531 G N 5.000 114.050 108.800 0.416 0.000 2.947 531 G HA2 0.788 4.571 3.960 -0.296 0.000 0.293 531 G HA3 0.788 4.571 3.960 -0.296 0.000 0.293 531 G C -1.530 173.326 174.900 -0.073 0.000 1.243 531 G CA -0.391 44.842 45.100 0.222 0.000 0.802 531 G HN 0.492 nan 8.290 nan 0.000 0.560 532 F N -1.869 117.863 119.950 -0.364 0.000 2.754 532 F HA 0.900 5.263 4.527 -0.273 0.000 0.320 532 F C -0.480 175.232 175.800 -0.147 0.000 1.156 532 F CA -1.846 55.991 58.000 -0.271 0.000 0.950 532 F CB 1.331 40.054 39.000 -0.461 0.000 1.388 532 F HN 0.889 nan 8.300 nan 0.000 0.485 533 A N 1.087 123.665 122.820 -0.403 0.000 2.288 533 A HA 0.836 4.978 4.320 -0.296 0.000 0.320 533 A C -0.577 176.702 177.584 -0.508 0.000 1.217 533 A CA -0.327 51.251 52.037 -0.766 0.000 0.840 533 A CB 0.202 18.317 19.000 -1.476 0.000 1.179 533 A HN 1.569 nan 8.150 nan 0.000 0.504 534 A N 3.136 125.660 122.820 -0.492 0.000 2.309 534 A HA 0.541 4.684 4.320 -0.296 0.000 0.290 534 A C 0.315 177.982 177.584 0.139 0.000 1.206 534 A CA -0.372 51.672 52.037 0.012 0.000 0.850 534 A CB -0.052 18.987 19.000 0.064 0.000 1.118 534 A HN 1.061 nan 8.150 nan 0.000 0.523 535 I N 2.257 122.903 120.570 0.127 0.000 2.892 535 I HA -0.026 3.967 4.170 -0.296 0.000 0.287 535 I C 0.119 176.239 176.117 0.005 0.000 1.205 535 I CA -0.417 60.851 61.300 -0.053 0.000 1.409 535 I CB 0.408 38.218 38.000 -0.317 0.000 1.367 535 I HN 0.658 nan 8.210 nan 0.000 0.597 536 N N 6.044 124.701 118.700 -0.072 0.000 2.356 536 N HA -0.079 4.483 4.740 -0.296 0.000 0.252 536 N C -0.089 175.150 175.510 -0.451 0.000 1.241 536 N CA 0.555 53.539 53.050 -0.109 0.000 0.861 536 N CB -0.194 38.239 38.487 -0.091 0.000 1.075 536 N HN 0.560 nan 8.380 nan 0.000 0.461 537 N N 1.222 119.403 118.700 -0.866 0.000 2.707 537 N HA -0.247 4.315 4.740 -0.296 0.000 0.253 537 N C 0.644 175.181 175.510 -1.621 0.000 0.998 537 N CA 0.531 52.444 53.050 -1.895 0.000 0.751 537 N CB -1.439 36.418 38.487 -1.050 0.000 0.920 537 N HN 0.616 nan 8.380 nan 0.000 0.539 538 F N -1.174 118.100 119.950 -1.127 0.000 2.333 538 F HA -0.061 4.289 4.527 -0.296 0.000 0.300 538 F C 1.982 177.462 175.800 -0.532 0.000 1.083 538 F CA 0.550 58.075 58.000 -0.791 0.000 1.395 538 F CB -1.107 37.538 39.000 -0.591 0.000 1.056 538 F HN 0.343 nan 8.300 nan 0.000 0.529 539 W N 1.435 122.338 121.300 -0.662 0.000 2.699 539 W HA 0.193 4.671 4.660 -0.303 0.000 0.249 539 W C 1.525 177.935 176.519 -0.181 0.000 1.280 539 W CA 0.626 57.764 57.345 -0.344 0.000 1.345 539 W CB -1.287 27.890 29.460 -0.472 0.000 1.128 539 W HN 0.181 nan 8.180 nan 0.000 0.642 540 S N -0.222 115.158 115.700 -0.534 0.000 2.650 540 S HA 0.315 4.608 4.470 -0.296 0.000 0.240 540 S C 0.329 174.788 174.600 -0.235 0.000 1.007 540 S CA -0.621 57.410 58.200 -0.281 0.000 0.984 540 S CB -0.739 62.280 63.200 -0.302 0.000 0.910 540 S HN 0.188 nan 8.310 nan 0.000 0.509 541 L N 2.547 123.612 121.223 -0.263 0.000 2.473 541 L HA 0.188 4.350 4.340 -0.296 0.000 0.268 541 L C 2.012 178.852 176.870 -0.051 0.000 1.215 541 L CA 0.008 54.739 54.840 -0.182 0.000 0.823 541 L CB 0.398 42.315 42.059 -0.237 0.000 1.099 541 L HN 0.449 nan 8.230 nan 0.000 0.483 542 S N -0.162 115.540 115.700 0.003 0.000 2.419 542 S HA -0.157 4.135 4.470 -0.296 0.000 0.233 542 S C 0.808 175.448 174.600 0.067 0.000 1.016 542 S CA 1.105 59.327 58.200 0.037 0.000 0.974 542 S CB -0.297 62.934 63.200 0.051 0.000 0.786 542 S HN 0.839 nan 8.310 nan 0.000 0.492 543 D N 0.478 120.946 120.400 0.112 0.000 2.670 543 D HA 0.537 4.999 4.640 -0.296 0.000 0.255 543 D C 1.222 177.608 176.300 0.144 0.000 1.286 543 D CA 0.206 54.292 54.000 0.144 0.000 0.830 543 D CB 0.081 41.026 40.800 0.242 0.000 1.065 543 D HN 0.336 nan 8.370 nan 0.000 0.486 544 A N 1.071 123.945 122.820 0.090 0.000 1.948 544 A HA -0.249 3.893 4.320 -0.296 0.000 0.220 544 A C 2.025 179.705 177.584 0.160 0.000 1.177 544 A CA 1.267 53.370 52.037 0.109 0.000 0.636 544 A CB -0.245 18.793 19.000 0.065 0.000 0.815 544 A HN 0.168 nan 8.150 nan 0.000 0.449 545 E N -0.209 120.054 120.200 0.104 0.000 2.051 545 E HA -0.211 3.961 4.350 -0.296 0.000 0.192 545 E C 1.992 178.606 176.600 0.023 0.000 0.991 545 E CA 1.705 58.153 56.400 0.080 0.000 0.799 545 E CB -0.321 29.409 29.700 0.051 0.000 0.748 545 E HN 0.618 nan 8.360 nan 0.000 0.449 546 K N 0.455 120.827 120.400 -0.048 0.000 2.057 546 K HA -0.148 3.994 4.320 -0.296 0.000 0.206 546 K C 2.115 178.509 176.600 -0.344 0.000 1.050 546 K CA 0.873 57.008 56.287 -0.253 0.000 0.935 546 K CB -0.660 31.603 32.500 -0.395 0.000 0.715 546 K HN 0.111 nan 8.250 nan 0.000 0.439 547 Y N 0.531 120.684 120.300 -0.245 0.000 2.145 547 Y HA -0.174 4.194 4.550 -0.302 0.000 0.286 547 Y C 1.851 177.772 175.900 0.035 0.000 1.145 547 Y CA 2.255 60.369 58.100 0.023 0.000 1.148 547 Y CB -0.087 38.500 38.460 0.211 0.000 0.981 547 Y HN 0.019 nan 8.280 nan 0.000 0.507 548 M N -0.465 119.270 119.600 0.225 0.000 2.229 548 M HA -0.141 4.161 4.480 -0.296 0.000 0.264 548 M C 2.063 178.418 176.300 0.091 0.000 1.063 548 M CA 1.827 57.230 55.300 0.171 0.000 1.114 548 M CB -0.274 32.515 32.600 0.315 0.000 1.387 548 M HN 0.222 nan 8.290 nan 0.000 0.420 549 E N 0.741 120.928 120.200 -0.021 0.000 2.047 549 E HA -0.114 4.058 4.350 -0.296 0.000 0.191 549 E C 1.749 178.205 176.600 -0.241 0.000 0.987 549 E CA 1.404 57.748 56.400 -0.094 0.000 0.799 549 E CB -0.286 29.351 29.700 -0.106 0.000 0.752 549 E HN 0.247 nan 8.360 nan 0.000 0.449 550 V N 1.046 120.731 119.914 -0.383 0.000 2.343 550 V HA -0.243 3.699 4.120 -0.296 0.000 0.247 550 V C 2.422 178.029 176.094 -0.812 0.000 1.051 550 V CA 1.784 63.721 62.300 -0.605 0.000 1.036 550 V CB -1.066 30.331 31.823 -0.709 0.000 0.654 550 V HN 0.454 nan 8.190 nan 0.000 0.451 551 A N 1.587 123.899 122.820 -0.847 0.000 1.865 551 A HA -0.266 3.876 4.320 -0.296 0.000 0.217 551 A C 2.356 179.723 177.584 -0.361 0.000 1.191 551 A CA 2.252 53.780 52.037 -0.847 0.000 0.623 551 A CB -0.565 17.974 19.000 -0.767 0.000 0.826 551 A HN 0.705 nan 8.150 nan 0.000 0.444 552 R N -0.698 119.716 120.500 -0.143 0.000 2.148 552 R HA -0.021 4.141 4.340 -0.296 0.000 0.227 552 R C 2.208 178.398 176.300 -0.183 0.000 1.103 552 R CA 1.349 57.380 56.100 -0.115 0.000 0.983 552 R CB -0.409 29.830 30.300 -0.102 0.000 0.874 552 R HN 0.498 nan 8.270 nan 0.000 0.451 553 R N 0.568 120.910 120.500 -0.262 0.000 2.090 553 R HA -0.051 4.111 4.340 -0.296 0.000 0.228 553 R C 1.219 177.335 176.300 -0.307 0.000 1.110 553 R CA 1.381 57.334 56.100 -0.244 0.000 0.973 553 R CB 0.220 30.375 30.300 -0.242 0.000 0.869 553 R HN 0.263 nan 8.270 nan 0.000 0.440 554 E N -0.707 119.152 120.200 -0.569 0.000 2.307 554 E HA 0.073 4.245 4.350 -0.296 0.000 0.195 554 E C -0.092 176.075 176.600 -0.722 0.000 0.975 554 E CA 0.451 56.388 56.400 -0.771 0.000 0.878 554 E CB 0.352 29.274 29.700 -1.297 0.000 0.845 554 E HN 0.163 nan 8.360 nan 0.000 0.488 555 F N 1.464 121.383 119.950 -0.052 0.000 2.556 555 F HA 0.284 4.649 4.527 -0.269 0.000 0.327 555 F C 1.002 176.884 175.800 0.136 0.000 1.059 555 F CA -1.157 56.897 58.000 0.089 0.000 0.953 555 F CB 0.973 40.073 39.000 0.167 0.000 1.227 555 F HN -0.194 nan 8.300 nan 0.000 0.478 556 N N 1.156 120.109 118.700 0.421 0.000 2.241 556 N HA 0.287 4.849 4.740 -0.296 0.000 0.238 556 N C -0.879 174.849 175.510 0.364 0.000 1.244 556 N CA 0.052 53.303 53.050 0.336 0.000 0.880 556 N CB 1.135 39.794 38.487 0.286 0.000 1.179 556 N HN 0.672 nan 8.380 nan 0.000 0.513 557 I N -0.283 120.496 120.570 0.348 0.000 2.722 557 I HA 0.473 4.466 4.170 -0.296 0.000 0.292 557 I C -2.097 174.100 176.117 0.133 0.000 1.267 557 I CA -1.037 60.375 61.300 0.187 0.000 1.036 557 I CB 2.224 40.311 38.000 0.146 0.000 1.281 557 I HN 0.036 nan 8.210 nan 0.000 0.423 558 L N 6.499 127.716 121.223 -0.010 0.000 2.408 558 L HA 0.687 4.849 4.340 -0.296 0.000 0.268 558 L C -1.380 175.327 176.870 -0.272 0.000 0.986 558 L CA -0.056 54.632 54.840 -0.254 0.000 0.820 558 L CB 2.332 44.316 42.059 -0.124 0.000 1.303 558 L HN 0.607 nan 8.230 nan 0.000 0.411 559 T N 4.662 118.954 114.554 -0.436 0.000 2.809 559 T HA 0.444 4.616 4.350 -0.296 0.000 0.284 559 T C -2.687 171.748 174.700 -0.441 0.000 0.992 559 T CA -1.132 60.726 62.100 -0.403 0.000 0.957 559 T CB 1.703 70.308 68.868 -0.438 0.000 0.942 559 T HN 0.384 nan 8.240 nan 0.000 0.439 560 P HA 0.163 nan 4.420 nan 0.000 0.271 560 P C 0.785 177.883 177.300 -0.337 0.000 1.233 560 P CA -0.092 62.713 63.100 -0.491 0.000 0.764 560 P CB 0.767 32.044 31.700 -0.704 0.000 0.825 561 E N 3.592 123.585 120.200 -0.345 0.000 2.085 561 E HA -0.238 3.934 4.350 -0.296 0.000 0.194 561 E C 0.678 177.277 176.600 -0.001 0.000 0.994 561 E CA 1.419 57.601 56.400 -0.364 0.000 0.801 561 E CB 0.122 29.560 29.700 -0.438 0.000 0.743 561 E HN 0.387 nan 8.360 nan 0.000 0.453 562 N N -1.210 117.497 118.700 0.012 0.000 2.149 562 N HA 0.016 4.579 4.740 -0.296 0.000 0.229 562 N C 0.692 176.264 175.510 0.103 0.000 1.284 562 N CA 0.017 53.133 53.050 0.110 0.000 0.864 562 N CB 0.313 38.873 38.487 0.121 0.000 1.169 562 N HN 0.095 nan 8.380 nan 0.000 0.478 563 Q N 0.284 120.109 119.800 0.042 0.000 2.515 563 Q HA 0.215 4.377 4.340 -0.296 0.000 0.214 563 Q C 1.164 177.232 176.000 0.113 0.000 0.971 563 Q CA 0.586 56.448 55.803 0.099 0.000 0.952 563 Q CB 0.056 28.913 28.738 0.199 0.000 0.999 563 Q HN 0.304 nan 8.270 nan 0.000 0.524 564 M N -0.655 119.003 119.600 0.097 0.000 2.306 564 M HA 0.134 4.437 4.480 -0.296 0.000 0.292 564 M C -0.111 176.332 176.300 0.238 0.000 1.018 564 M CA 0.085 55.491 55.300 0.178 0.000 1.007 564 M CB 0.792 33.465 32.600 0.122 0.000 1.510 564 M HN -0.054 nan 8.290 nan 0.000 0.537 565 K N -0.317 120.214 120.400 0.219 0.000 2.180 565 K HA -0.012 4.130 4.320 -0.296 0.000 0.251 565 K C 0.262 177.080 176.600 0.363 0.000 1.014 565 K CA -0.296 56.167 56.287 0.292 0.000 0.913 565 K CB 0.721 33.395 32.500 0.289 0.000 1.008 565 K HN 0.066 nan 8.250 nan 0.000 0.490 566 W N 1.852 123.279 121.300 0.211 0.000 2.301 566 W HA -0.275 4.200 4.660 -0.308 0.000 0.325 566 W C 1.968 178.589 176.519 0.170 0.000 1.250 566 W CA 2.223 59.675 57.345 0.178 0.000 1.261 566 W CB -0.619 28.839 29.460 -0.003 0.000 1.157 566 W HN 0.795 nan 8.180 nan 0.000 0.473 567 D N -2.112 118.509 120.400 0.369 0.000 2.263 567 D HA -0.132 4.331 4.640 -0.296 0.000 0.208 567 D C 1.588 178.017 176.300 0.216 0.000 0.971 567 D CA 1.982 56.129 54.000 0.246 0.000 0.867 567 D CB -1.169 39.726 40.800 0.159 0.000 0.929 567 D HN 0.132 nan 8.370 nan 0.000 0.492 568 T N -0.015 114.671 114.554 0.219 0.000 2.953 568 T HA 0.196 4.368 4.350 -0.296 0.000 0.247 568 T C 1.880 176.673 174.700 0.155 0.000 1.029 568 T CA 0.054 62.260 62.100 0.175 0.000 1.144 568 T CB -0.005 68.968 68.868 0.175 0.000 0.870 568 T HN 0.103 nan 8.240 nan 0.000 0.446 569 I N -0.054 120.626 120.570 0.184 0.000 2.876 569 I HA 0.047 4.039 4.170 -0.296 0.000 0.264 569 I C 0.780 176.928 176.117 0.052 0.000 1.204 569 I CA 0.967 62.331 61.300 0.108 0.000 1.485 569 I CB 0.308 38.425 38.000 0.195 0.000 1.103 569 I HN 0.318 nan 8.210 nan 0.000 0.446 570 H N 1.081 120.171 119.070 0.033 0.000 2.597 570 H HA 0.236 4.613 4.556 -0.299 0.000 0.225 570 H C -1.999 173.459 175.328 0.217 0.000 1.422 570 H CA -1.453 54.547 56.048 -0.079 0.000 1.335 570 H CB 0.816 30.577 29.762 -0.002 0.000 1.783 570 H HN 0.052 nan 8.280 nan 0.000 0.513 571 P HA -0.115 nan 4.420 nan 0.000 0.220 571 P C -0.077 177.382 177.300 0.266 0.000 1.148 571 P CA 1.096 64.349 63.100 0.254 0.000 0.803 571 P CB 0.728 32.504 31.700 0.126 0.000 0.782 572 E N -1.455 118.728 120.200 -0.029 0.000 2.393 572 E HA 0.216 4.388 4.350 -0.296 0.000 0.273 572 E C 0.764 176.668 176.600 -1.160 0.000 0.918 572 E CA -0.863 55.233 56.400 -0.507 0.000 0.773 572 E CB 1.553 31.094 29.700 -0.264 0.000 1.275 572 E HN -0.180 nan 8.360 nan 0.000 0.451 573 R N 0.766 120.153 120.500 -1.855 0.000 2.119 573 R HA -0.172 3.990 4.340 -0.296 0.000 0.246 573 R C 0.071 175.993 176.300 -0.630 0.000 1.146 573 R CA 2.037 57.071 56.100 -1.777 0.000 0.962 573 R CB 0.208 29.926 30.300 -0.970 0.000 0.863 573 R HN 0.327 nan 8.270 nan 0.000 0.442 574 D N -0.473 119.692 120.400 -0.392 0.000 2.501 574 D HA 0.129 4.592 4.640 -0.296 0.000 0.226 574 D C -0.452 175.762 176.300 -0.144 0.000 1.198 574 D CA 0.109 54.008 54.000 -0.169 0.000 0.830 574 D CB 0.525 41.260 40.800 -0.108 0.000 1.014 574 D HN 0.158 nan 8.370 nan 0.000 0.496 575 R N 0.254 120.612 120.500 -0.236 0.000 2.561 575 R HA 0.459 4.622 4.340 -0.296 0.000 0.297 575 R C -1.216 174.874 176.300 -0.351 0.000 0.969 575 R CA -0.635 55.355 56.100 -0.184 0.000 0.879 575 R CB 1.792 32.014 30.300 -0.131 0.000 1.178 575 R HN -0.097 nan 8.270 nan 0.000 0.445 576 Y N 0.954 121.103 120.300 -0.252 0.000 2.376 576 Y HA 0.279 4.650 4.550 -0.299 0.000 0.340 576 Y C -0.058 175.506 175.900 -0.561 0.000 0.965 576 Y CA -0.655 57.132 58.100 -0.521 0.000 1.078 576 Y CB 2.140 40.117 38.460 -0.804 0.000 1.193 576 Y HN 0.510 nan 8.280 nan 0.000 0.452 577 N N 3.551 122.013 118.700 -0.396 0.000 2.626 577 N HA 0.237 4.800 4.740 -0.296 0.000 0.249 577 N C -0.739 174.628 175.510 -0.238 0.000 1.021 577 N CA -0.292 52.615 53.050 -0.238 0.000 0.886 577 N CB 0.422 38.875 38.487 -0.057 0.000 1.149 577 N HN 0.530 nan 8.380 nan 0.000 0.517 578 F N 1.076 121.031 119.950 0.008 0.000 2.765 578 F HA 0.137 4.484 4.527 -0.301 0.000 0.302 578 F C 2.272 178.155 175.800 0.138 0.000 1.111 578 F CA 0.002 58.023 58.000 0.035 0.000 1.359 578 F CB 0.021 38.826 39.000 -0.324 0.000 1.097 578 F HN 0.395 nan 8.300 nan 0.000 0.577 579 T N 1.396 116.086 114.554 0.227 0.000 2.624 579 T HA -0.190 3.982 4.350 -0.296 0.000 0.268 579 T C -0.359 174.438 174.700 0.162 0.000 1.041 579 T CA 1.892 64.092 62.100 0.166 0.000 1.159 579 T CB -1.283 67.649 68.868 0.107 0.000 0.863 579 T HN 0.146 nan 8.240 nan 0.000 0.434 580 P HA 0.079 nan 4.420 nan 0.000 0.215 580 P C 1.604 179.136 177.300 0.386 0.000 1.157 580 P CA 1.236 64.528 63.100 0.320 0.000 0.859 580 P CB -0.265 31.661 31.700 0.376 0.000 0.786 581 A N 0.154 123.209 122.820 0.391 0.000 1.940 581 A HA -0.222 3.920 4.320 -0.296 0.000 0.219 581 A C 2.170 179.964 177.584 0.351 0.000 1.176 581 A CA 1.530 53.784 52.037 0.362 0.000 0.631 581 A CB -1.136 18.076 19.000 0.352 0.000 0.814 581 A HN 0.088 nan 8.150 nan 0.000 0.446 582 E N 0.209 120.644 120.200 0.391 0.000 2.153 582 E HA -0.159 4.013 4.350 -0.296 0.000 0.194 582 E C 1.861 178.532 176.600 0.118 0.000 0.988 582 E CA 1.170 57.765 56.400 0.325 0.000 0.811 582 E CB -0.233 29.631 29.700 0.273 0.000 0.746 582 E HN 0.685 nan 8.360 nan 0.000 0.466 583 K N -0.238 120.119 120.400 -0.071 0.000 2.148 583 K HA -0.080 4.062 4.320 -0.296 0.000 0.204 583 K C 2.083 178.622 176.600 -0.102 0.000 1.050 583 K CA 0.704 56.762 56.287 -0.382 0.000 0.942 583 K CB -0.089 31.637 32.500 -1.290 0.000 0.724 583 K HN 0.269 nan 8.250 nan 0.000 0.446 584 H N 0.043 119.179 119.070 0.111 0.000 2.357 584 H HA -0.053 4.330 4.556 -0.288 0.000 0.301 584 H C 2.248 177.733 175.328 0.263 0.000 1.082 584 H CA 1.330 57.590 56.048 0.354 0.000 1.342 584 H CB 0.111 30.030 29.762 0.261 0.000 1.389 584 H HN -0.056 nan 8.280 nan 0.000 0.511 585 V N 1.243 121.311 119.914 0.256 0.000 2.358 585 V HA -0.171 3.771 4.120 -0.296 0.000 0.246 585 V C 2.547 178.738 176.094 0.162 0.000 1.047 585 V CA 1.491 63.882 62.300 0.151 0.000 1.035 585 V CB -0.253 31.641 31.823 0.119 0.000 0.658 585 V HN 0.349 nan 8.190 nan 0.000 0.452 586 E N -0.138 120.159 120.200 0.161 0.000 2.077 586 E HA -0.232 3.941 4.350 -0.296 0.000 0.193 586 E C 2.084 178.788 176.600 0.172 0.000 0.989 586 E CA 1.515 57.988 56.400 0.121 0.000 0.800 586 E CB -0.254 29.484 29.700 0.064 0.000 0.746 586 E HN 0.581 nan 8.360 nan 0.000 0.452 587 F N 1.177 121.210 119.950 0.139 0.000 2.102 587 F HA -0.184 4.162 4.527 -0.302 0.000 0.298 587 F C 2.204 178.101 175.800 0.160 0.000 1.105 587 F CA 1.799 59.922 58.000 0.205 0.000 1.239 587 F CB -0.545 38.707 39.000 0.419 0.000 0.991 587 F HN 0.035 nan 8.300 nan 0.000 0.474 588 A N 0.301 123.260 122.820 0.232 0.000 1.865 588 A HA -0.244 3.898 4.320 -0.296 0.000 0.217 588 A C 2.117 179.692 177.584 -0.015 0.000 1.191 588 A CA 2.058 54.150 52.037 0.092 0.000 0.623 588 A CB -1.055 18.029 19.000 0.141 0.000 0.826 588 A HN 0.579 nan 8.150 nan 0.000 0.444 589 E N -0.794 119.415 120.200 0.016 0.000 2.077 589 E HA -0.227 3.945 4.350 -0.296 0.000 0.193 589 E C 2.040 178.617 176.600 -0.038 0.000 0.989 589 E CA 1.243 57.642 56.400 -0.001 0.000 0.800 589 E CB -0.173 29.538 29.700 0.019 0.000 0.746 589 E HN 0.821 nan 8.360 nan 0.000 0.452 590 E N 0.656 120.816 120.200 -0.066 0.000 2.204 590 E HA -0.114 4.058 4.350 -0.296 0.000 0.194 590 E C 0.887 177.400 176.600 -0.146 0.000 0.989 590 E CA 0.624 56.971 56.400 -0.089 0.000 0.824 590 E CB 0.225 29.879 29.700 -0.076 0.000 0.756 590 E HN 0.134 nan 8.360 nan 0.000 0.477 591 N N 1.208 119.769 118.700 -0.231 0.000 2.328 591 N HA -0.015 4.547 4.740 -0.296 0.000 0.247 591 N C -0.724 174.720 175.510 -0.111 0.000 1.165 591 N CA 0.185 53.093 53.050 -0.237 0.000 0.873 591 N CB 0.772 38.970 38.487 -0.481 0.000 1.125 591 N HN 0.083 nan 8.380 nan 0.000 0.513 592 D N 0.935 121.301 120.400 -0.057 0.000 2.723 592 D HA -0.181 4.282 4.640 -0.296 0.000 0.236 592 D C -0.662 175.669 176.300 0.051 0.000 1.138 592 D CA 0.923 54.924 54.000 0.002 0.000 0.676 592 D CB -1.023 39.780 40.800 0.005 0.000 1.069 592 D HN 0.354 nan 8.370 nan 0.000 0.430 593 M N 0.549 120.178 119.600 0.048 0.000 2.456 593 M HA 0.471 4.773 4.480 -0.296 0.000 0.324 593 M C 0.839 177.178 176.300 0.065 0.000 1.124 593 M CA -1.198 54.166 55.300 0.107 0.000 0.959 593 M CB 1.965 34.649 32.600 0.140 0.000 1.692 593 M HN 0.109 nan 8.290 nan 0.000 0.444 594 I N -0.287 120.305 120.570 0.037 0.000 2.834 594 I HA 0.669 4.661 4.170 -0.296 0.000 0.305 594 I C -0.675 175.389 176.117 -0.089 0.000 1.008 594 I CA -0.979 60.280 61.300 -0.069 0.000 1.273 594 I CB 1.045 38.910 38.000 -0.225 0.000 1.432 594 I HN 0.314 nan 8.210 nan 0.000 0.557 595 V N 2.894 122.727 119.914 -0.135 0.000 2.513 595 V HA 0.309 4.251 4.120 -0.296 0.000 0.299 595 V C -0.462 175.490 176.094 -0.237 0.000 1.035 595 V CA -0.477 61.722 62.300 -0.169 0.000 0.889 595 V CB 1.230 32.934 31.823 -0.199 0.000 0.988 595 V HN 0.789 nan 8.190 nan 0.000 0.440 596 H N 2.656 121.513 119.070 -0.355 0.000 2.595 596 H HA 0.591 4.972 4.556 -0.290 0.000 0.313 596 H C 0.337 175.375 175.328 -0.483 0.000 1.023 596 H CA -0.613 55.196 56.048 -0.398 0.000 1.218 596 H CB 1.192 30.789 29.762 -0.276 0.000 1.403 596 H HN 0.862 nan 8.280 nan 0.000 0.477 597 G N 2.797 111.263 108.800 -0.556 0.000 2.432 597 G HA2 0.209 3.991 3.960 -0.296 0.000 0.257 597 G HA3 0.209 3.991 3.960 -0.296 0.000 0.257 597 G C -1.217 173.597 174.900 -0.143 0.000 1.238 597 G CA -0.102 44.444 45.100 -0.924 0.000 0.838 597 G HN 0.832 nan 8.290 nan 0.000 0.547 598 H N -0.642 118.374 119.070 -0.091 0.000 3.179 598 H HA 0.543 4.988 4.556 -0.186 0.000 0.331 598 H C -0.932 174.460 175.328 0.108 0.000 1.013 598 H CA -0.218 55.827 56.048 -0.005 0.000 1.430 598 H CB 1.895 31.547 29.762 -0.183 0.000 1.895 598 H HN 0.695 nan 8.280 nan 0.000 0.468 599 T N 4.777 119.247 114.554 -0.141 0.000 2.923 599 T HA 0.281 4.453 4.350 -0.296 0.000 0.311 599 T C 0.693 175.472 174.700 0.132 0.000 1.183 599 T CA -0.689 61.350 62.100 -0.102 0.000 1.020 599 T CB 1.136 69.668 68.868 -0.560 0.000 1.165 599 T HN 0.558 nan 8.240 nan 0.000 0.482 600 L N 2.584 123.875 121.223 0.114 0.000 2.131 600 L HA 0.289 4.451 4.340 -0.296 0.000 0.206 600 L C 0.269 177.330 176.870 0.320 0.000 1.087 600 L CA 0.581 55.498 54.840 0.127 0.000 0.767 600 L CB 0.091 42.076 42.059 -0.124 0.000 0.917 600 L HN 0.370 nan 8.230 nan 0.000 0.441 601 V N -1.197 118.813 119.914 0.160 0.000 2.482 601 V HA 0.392 4.334 4.120 -0.296 0.000 0.295 601 V C -1.286 174.948 176.094 0.233 0.000 1.026 601 V CA -0.612 61.717 62.300 0.048 0.000 0.856 601 V CB 1.958 33.691 31.823 -0.151 0.000 1.001 601 V HN 0.211 nan 8.190 nan 0.000 0.424 602 W N 4.700 126.038 121.300 0.063 0.000 3.074 602 W HA 0.520 5.051 4.660 -0.215 0.000 0.332 602 W C 0.725 177.391 176.519 0.245 0.000 1.253 602 W CA -0.780 56.653 57.345 0.147 0.000 1.180 602 W CB 1.437 30.903 29.460 0.009 0.000 1.445 602 W HN 0.733 nan 8.180 nan 0.000 0.573 603 H N 0.095 119.077 119.070 -0.148 0.000 2.562 603 H HA 0.317 4.693 4.556 -0.299 0.000 0.267 603 H C -0.333 174.625 175.328 -0.616 0.000 0.959 603 H CA 0.322 56.181 56.048 -0.315 0.000 1.204 603 H CB 0.045 29.692 29.762 -0.193 0.000 1.430 603 H HN 0.135 nan 8.280 nan 0.000 0.545 604 N N 1.646 119.345 118.700 -1.669 0.000 2.472 604 N HA 0.063 4.625 4.740 -0.296 0.000 0.289 604 N C 0.008 175.035 175.510 -0.806 0.000 1.156 604 N CA -0.289 51.957 53.050 -1.341 0.000 0.940 604 N CB 1.242 38.631 38.487 -1.830 0.000 1.200 604 N HN 0.199 nan 8.380 nan 0.000 0.511 605 Q N -0.279 119.253 119.800 -0.447 0.000 2.451 605 Q HA -0.200 3.962 4.340 -0.296 0.000 0.305 605 Q C -0.809 175.111 176.000 -0.134 0.000 1.345 605 Q CA 0.498 56.194 55.803 -0.178 0.000 0.854 605 Q CB -1.475 27.263 28.738 0.000 0.000 1.162 605 Q HN 0.463 nan 8.270 nan 0.000 0.440 606 L N 1.299 122.366 121.223 -0.259 0.000 2.357 606 L HA 0.489 4.651 4.340 -0.296 0.000 0.273 606 L C -1.295 175.419 176.870 -0.259 0.000 1.080 606 L CA -2.023 52.619 54.840 -0.330 0.000 0.803 606 L CB 0.383 42.112 42.059 -0.549 0.000 1.174 606 L HN 0.007 nan 8.230 nan 0.000 0.443 607 P HA 0.032 nan 4.420 nan 0.000 0.272 607 P C 0.555 177.709 177.300 -0.243 0.000 1.230 607 P CA -0.289 62.703 63.100 -0.181 0.000 0.788 607 P CB 0.801 32.442 31.700 -0.099 0.000 0.949 608 G N 1.319 110.082 108.800 -0.061 0.000 2.450 608 G HA2 -0.235 3.548 3.960 -0.296 0.000 0.220 608 G HA3 -0.235 3.548 3.960 -0.296 0.000 0.220 608 G C 1.272 176.186 174.900 0.023 0.000 1.130 608 G CA 0.207 45.292 45.100 -0.026 0.000 0.760 608 G HN 0.775 nan 8.290 nan 0.000 0.557 609 W N 0.093 121.396 121.300 0.004 0.000 2.538 609 W HA 0.117 4.600 4.660 -0.296 0.000 0.254 609 W C 1.255 177.864 176.519 0.150 0.000 1.249 609 W CA 0.071 57.441 57.345 0.042 0.000 1.253 609 W CB -0.569 28.915 29.460 0.041 0.000 1.130 609 W HN 0.115 nan 8.180 nan 0.000 0.618 610 I N 1.878 122.234 120.570 -0.357 0.000 2.685 610 I HA -0.142 3.850 4.170 -0.296 0.000 0.251 610 I C 2.797 178.868 176.117 -0.076 0.000 1.102 610 I CA 2.201 63.308 61.300 -0.320 0.000 1.442 610 I CB -1.309 36.144 38.000 -0.912 0.000 1.194 610 I HN -0.031 nan 8.210 nan 0.000 0.448 611 T N -1.349 113.074 114.554 -0.217 0.000 3.023 611 T HA 0.002 4.174 4.350 -0.296 0.000 0.266 611 T C 1.735 176.378 174.700 -0.096 0.000 1.093 611 T CA 1.039 63.037 62.100 -0.170 0.000 1.129 611 T CB -0.655 68.092 68.868 -0.201 0.000 0.899 611 T HN 0.309 nan 8.240 nan 0.000 0.491 612 G N 1.747 110.507 108.800 -0.067 0.000 2.920 612 G HA2 0.278 4.060 3.960 -0.296 0.000 0.208 612 G HA3 0.278 4.060 3.960 -0.296 0.000 0.208 612 G C 0.520 175.361 174.900 -0.098 0.000 1.159 612 G CA -0.523 44.539 45.100 -0.063 0.000 0.784 612 G HN 0.804 nan 8.290 nan 0.000 0.535 613 R N -1.005 119.406 120.500 -0.148 0.000 2.808 613 R HA 0.656 4.818 4.340 -0.296 0.000 0.272 613 R C -1.116 174.958 176.300 -0.377 0.000 0.995 613 R CA -0.955 54.968 56.100 -0.296 0.000 0.917 613 R CB 1.454 31.480 30.300 -0.457 0.000 1.217 613 R HN 0.002 nan 8.270 nan 0.000 0.471 614 E N 0.985 120.972 120.200 -0.355 0.000 2.331 614 E HA 0.222 4.394 4.350 -0.296 0.000 0.272 614 E C -1.270 175.107 176.600 -0.371 0.000 1.036 614 E CA -0.531 55.726 56.400 -0.239 0.000 0.864 614 E CB 0.768 30.383 29.700 -0.141 0.000 1.035 614 E HN 0.403 nan 8.360 nan 0.000 0.408 615 W N 1.028 122.281 121.300 -0.078 0.000 2.882 615 W HA 0.341 4.826 4.660 -0.292 0.000 0.345 615 W C -0.247 176.249 176.519 -0.038 0.000 1.125 615 W CA -0.602 56.710 57.345 -0.055 0.000 1.167 615 W CB 1.681 31.091 29.460 -0.083 0.000 1.431 615 W HN 0.424 nan 8.180 nan 0.000 0.543 616 T N -2.188 112.538 114.554 0.286 0.000 2.950 616 T HA 0.324 4.496 4.350 -0.296 0.000 0.288 616 T C 0.815 175.616 174.700 0.169 0.000 1.035 616 T CA -0.875 61.324 62.100 0.164 0.000 1.028 616 T CB 2.119 71.059 68.868 0.119 0.000 1.109 616 T HN 0.577 nan 8.240 nan 0.000 0.514 617 K N 0.495 120.960 120.400 0.109 0.000 2.044 617 K HA -0.243 3.900 4.320 -0.296 0.000 0.210 617 K C 2.083 178.761 176.600 0.130 0.000 1.049 617 K CA 2.111 58.458 56.287 0.100 0.000 0.927 617 K CB -0.210 32.331 32.500 0.069 0.000 0.713 617 K HN 0.837 nan 8.250 nan 0.000 0.443 618 E N 0.277 120.555 120.200 0.130 0.000 2.077 618 E HA -0.218 3.954 4.350 -0.296 0.000 0.193 618 E C 1.729 178.431 176.600 0.170 0.000 0.989 618 E CA 1.538 58.022 56.400 0.140 0.000 0.800 618 E CB 0.093 29.863 29.700 0.116 0.000 0.746 618 E HN 0.412 nan 8.360 nan 0.000 0.452 619 E N 0.143 120.472 120.200 0.215 0.000 2.047 619 E HA -0.194 3.978 4.350 -0.296 0.000 0.191 619 E C 2.149 178.893 176.600 0.240 0.000 0.987 619 E CA 0.870 57.454 56.400 0.306 0.000 0.799 619 E CB -0.080 29.910 29.700 0.483 0.000 0.752 619 E HN 0.198 nan 8.360 nan 0.000 0.449 620 L N 0.915 122.221 121.223 0.139 0.000 2.141 620 L HA -0.098 4.064 4.340 -0.296 0.000 0.209 620 L C 1.998 178.925 176.870 0.094 0.000 1.094 620 L CA 1.202 55.969 54.840 -0.122 0.000 0.763 620 L CB -0.123 41.811 42.059 -0.209 0.000 0.908 620 L HN 0.122 nan 8.230 nan 0.000 0.437 621 L N -0.732 120.596 121.223 0.175 0.000 2.056 621 L HA -0.205 3.957 4.340 -0.296 0.000 0.207 621 L C 2.222 179.200 176.870 0.182 0.000 1.078 621 L CA 1.023 56.029 54.840 0.276 0.000 0.749 621 L CB -0.607 41.636 42.059 0.305 0.000 0.901 621 L HN 0.365 nan 8.230 nan 0.000 0.433 622 N N -0.443 118.331 118.700 0.123 0.000 2.188 622 N HA -0.142 4.421 4.740 -0.296 0.000 0.184 622 N C 1.856 177.405 175.510 0.064 0.000 1.018 622 N CA 1.102 54.181 53.050 0.048 0.000 0.858 622 N CB -0.391 38.154 38.487 0.096 0.000 0.989 622 N HN 0.113 nan 8.380 nan 0.000 0.426 623 V N 1.486 121.486 119.914 0.143 0.000 2.295 623 V HA -0.177 3.766 4.120 -0.296 0.000 0.246 623 V C 2.363 178.651 176.094 0.322 0.000 1.049 623 V CA 1.070 63.521 62.300 0.250 0.000 1.024 623 V CB -0.462 31.433 31.823 0.120 0.000 0.648 623 V HN 0.179 nan 8.190 nan 0.000 0.447 624 L N 0.297 121.678 121.223 0.263 0.000 2.046 624 L HA -0.168 3.994 4.340 -0.296 0.000 0.208 624 L C 2.443 179.373 176.870 0.100 0.000 1.077 624 L CA 2.400 57.399 54.840 0.264 0.000 0.747 624 L CB -0.760 41.442 42.059 0.239 0.000 0.896 624 L HN 0.489 nan 8.230 nan 0.000 0.432 625 E N -0.924 119.090 120.200 -0.311 0.000 2.077 625 E HA -0.243 3.929 4.350 -0.296 0.000 0.193 625 E C 1.665 178.021 176.600 -0.407 0.000 0.989 625 E CA 1.440 57.281 56.400 -0.931 0.000 0.800 625 E CB -0.033 28.590 29.700 -1.796 0.000 0.746 625 E HN 0.521 nan 8.360 nan 0.000 0.452 626 D N -0.500 119.797 120.400 -0.173 0.000 2.104 626 D HA -0.189 4.273 4.640 -0.296 0.000 0.194 626 D C 1.813 178.135 176.300 0.036 0.000 0.994 626 D CA 1.501 55.480 54.000 -0.036 0.000 0.830 626 D CB -0.552 40.312 40.800 0.107 0.000 0.959 626 D HN 0.353 nan 8.370 nan 0.000 0.452 627 H N 0.349 119.461 119.070 0.071 0.000 2.293 627 H HA -0.019 4.357 4.556 -0.301 0.000 0.300 627 H C 2.176 177.425 175.328 -0.131 0.000 1.082 627 H CA 1.502 57.552 56.048 0.003 0.000 1.308 627 H CB -0.362 29.295 29.762 -0.175 0.000 1.375 627 H HN 0.057 nan 8.280 nan 0.000 0.495 628 I N 0.353 120.878 120.570 -0.075 0.000 2.163 628 I HA -0.282 3.710 4.170 -0.296 0.000 0.243 628 I C 2.383 178.354 176.117 -0.243 0.000 1.085 628 I CA 1.618 62.812 61.300 -0.177 0.000 1.347 628 I CB -0.275 37.721 38.000 -0.008 0.000 1.044 628 I HN 0.298 nan 8.210 nan 0.000 0.408 629 K N 0.023 120.301 120.400 -0.202 0.000 2.097 629 K HA -0.108 4.034 4.320 -0.296 0.000 0.205 629 K C 2.126 178.590 176.600 -0.227 0.000 1.050 629 K CA 1.728 57.899 56.287 -0.193 0.000 0.938 629 K CB -0.246 32.138 32.500 -0.193 0.000 0.718 629 K HN 0.319 nan 8.250 nan 0.000 0.442 630 T N 1.093 115.475 114.554 -0.288 0.000 2.701 630 T HA -0.104 4.068 4.350 -0.296 0.000 0.263 630 T C 2.061 176.570 174.700 -0.318 0.000 1.040 630 T CA 1.205 63.076 62.100 -0.382 0.000 1.147 630 T CB -0.180 68.265 68.868 -0.704 0.000 0.865 630 T HN -0.067 nan 8.240 nan 0.000 0.426 631 V N 1.236 120.958 119.914 -0.320 0.000 2.307 631 V HA -0.132 3.810 4.120 -0.296 0.000 0.245 631 V C 2.687 178.765 176.094 -0.026 0.000 1.045 631 V CA 1.327 63.560 62.300 -0.111 0.000 1.024 631 V CB -0.669 30.985 31.823 -0.283 0.000 0.651 631 V HN 0.299 nan 8.190 nan 0.000 0.449 632 V N -0.258 119.522 119.914 -0.223 0.000 2.343 632 V HA -0.224 3.718 4.120 -0.296 0.000 0.247 632 V C 2.552 178.648 176.094 0.003 0.000 1.051 632 V CA 2.270 64.487 62.300 -0.138 0.000 1.036 632 V CB -0.642 30.990 31.823 -0.318 0.000 0.654 632 V HN 0.540 nan 8.190 nan 0.000 0.451 633 S N -1.049 114.593 115.700 -0.097 0.000 2.382 633 S HA -0.250 4.042 4.470 -0.296 0.000 0.228 633 S C 1.949 176.440 174.600 -0.182 0.000 1.027 633 S CA 1.773 59.906 58.200 -0.112 0.000 0.991 633 S CB -0.454 62.662 63.200 -0.141 0.000 0.823 633 S HN 0.806 nan 8.310 nan 0.000 0.469 634 H N 0.252 119.088 119.070 -0.389 0.000 2.387 634 H HA -0.025 4.352 4.556 -0.299 0.000 0.299 634 H C 0.816 175.724 175.328 -0.701 0.000 1.099 634 H CA 1.594 57.200 56.048 -0.736 0.000 1.315 634 H CB -0.149 28.759 29.762 -1.425 0.000 1.380 634 H HN 0.442 nan 8.280 nan 0.000 0.513 635 F N 0.362 120.238 119.950 -0.123 0.000 2.647 635 F HA 0.210 4.568 4.527 -0.281 0.000 0.300 635 F C 0.733 176.529 175.800 -0.006 0.000 1.106 635 F CA -0.490 57.476 58.000 -0.057 0.000 1.313 635 F CB 0.153 39.231 39.000 0.130 0.000 1.007 635 F HN -0.097 nan 8.300 nan 0.000 0.536 636 K N 0.887 121.332 120.400 0.076 0.000 2.504 636 K HA 0.099 4.242 4.320 -0.296 0.000 0.278 636 K C 1.391 178.021 176.600 0.050 0.000 1.025 636 K CA 1.230 57.559 56.287 0.069 0.000 1.093 636 K CB 0.054 32.551 32.500 -0.006 0.000 0.873 636 K HN 0.510 nan 8.250 nan 0.000 0.483 637 G N 3.943 112.784 108.800 0.069 0.000 2.212 637 G HA2 -0.329 3.453 3.960 -0.296 0.000 0.266 637 G HA3 -0.329 3.453 3.960 -0.296 0.000 0.266 637 G C 0.849 175.769 174.900 0.032 0.000 0.978 637 G CA 0.648 45.771 45.100 0.039 0.000 0.632 637 G HN 0.760 nan 8.290 nan 0.000 0.537 638 R N -0.982 119.553 120.500 0.058 0.000 2.307 638 R HA 0.366 4.529 4.340 -0.296 0.000 0.200 638 R C 0.272 176.558 176.300 -0.023 0.000 0.893 638 R CA 0.438 56.564 56.100 0.043 0.000 1.042 638 R CB 1.011 31.376 30.300 0.108 0.000 1.059 638 R HN 0.294 nan 8.270 nan 0.000 0.530 639 V N 2.323 122.209 119.914 -0.046 0.000 2.357 639 V HA 0.146 4.088 4.120 -0.296 0.000 0.284 639 V C 0.450 176.424 176.094 -0.199 0.000 1.018 639 V CA -0.403 61.744 62.300 -0.255 0.000 0.841 639 V CB 1.743 33.242 31.823 -0.540 0.000 0.991 639 V HN 0.047 nan 8.190 nan 0.000 0.437 640 K N 4.074 124.342 120.400 -0.220 0.000 2.243 640 K HA 0.311 4.453 4.320 -0.296 0.000 0.201 640 K C 0.212 176.693 176.600 -0.198 0.000 1.051 640 K CA 1.029 57.218 56.287 -0.163 0.000 0.970 640 K CB 0.418 32.813 32.500 -0.174 0.000 0.755 640 K HN 0.517 nan 8.250 nan 0.000 0.465 641 I N -0.479 119.889 120.570 -0.336 0.000 2.533 641 I HA 0.271 4.263 4.170 -0.296 0.000 0.290 641 I C -1.310 174.604 176.117 -0.339 0.000 1.056 641 I CA -0.798 60.270 61.300 -0.387 0.000 1.057 641 I CB 1.920 39.478 38.000 -0.737 0.000 1.240 641 I HN -0.107 nan 8.210 nan 0.000 0.423 642 W N 4.245 125.475 121.300 -0.118 0.000 2.656 642 W HA 0.385 4.866 4.660 -0.299 0.000 0.327 642 W C -0.611 175.896 176.519 -0.019 0.000 1.041 642 W CA -0.514 56.816 57.345 -0.024 0.000 1.229 642 W CB 1.775 31.215 29.460 -0.032 0.000 1.397 642 W HN 0.302 nan 8.180 nan 0.000 0.479 643 D N 3.296 123.930 120.400 0.389 0.000 2.453 643 D HA 0.077 4.540 4.640 -0.296 0.000 0.223 643 D C 1.092 177.463 176.300 0.118 0.000 1.183 643 D CA 0.188 54.312 54.000 0.205 0.000 0.933 643 D CB 1.211 42.123 40.800 0.187 0.000 1.038 643 D HN 0.088 nan 8.370 nan 0.000 0.513 644 V N 1.807 121.702 119.914 -0.033 0.000 2.244 644 V HA -0.110 3.832 4.120 -0.296 0.000 0.244 644 V C 1.078 177.020 176.094 -0.253 0.000 1.042 644 V CA 1.007 63.122 62.300 -0.309 0.000 1.006 644 V CB 0.056 31.315 31.823 -0.941 0.000 0.641 644 V HN 0.261 nan 8.190 nan 0.000 0.446 645 V N 0.830 120.641 119.914 -0.171 0.000 2.495 645 V HA 0.475 4.417 4.120 -0.296 0.000 0.298 645 V C -0.736 175.337 176.094 -0.035 0.000 1.031 645 V CA -0.651 61.676 62.300 0.045 0.000 0.871 645 V CB 1.599 33.598 31.823 0.294 0.000 0.988 645 V HN 0.473 nan 8.190 nan 0.000 0.432 646 N N 2.268 120.973 118.700 0.009 0.000 2.354 646 N HA 0.382 4.945 4.740 -0.296 0.000 0.287 646 N C -0.329 175.287 175.510 0.178 0.000 1.016 646 N CA -0.481 52.490 53.050 -0.131 0.000 0.871 646 N CB 1.250 39.516 38.487 -0.369 0.000 1.299 646 N HN 0.735 nan 8.380 nan 0.000 0.482 647 E N 1.298 121.537 120.200 0.066 0.000 2.210 647 E HA -0.254 3.918 4.350 -0.296 0.000 0.201 647 E C -0.242 176.595 176.600 0.396 0.000 1.339 647 E CA 0.565 57.147 56.400 0.303 0.000 0.699 647 E CB -1.176 28.900 29.700 0.626 0.000 1.126 647 E HN 0.591 nan 8.360 nan 0.000 0.355 648 A N 0.099 123.206 122.820 0.479 0.000 2.275 648 A HA 0.256 4.398 4.320 -0.296 0.000 0.212 648 A C 0.636 178.408 177.584 0.313 0.000 1.201 648 A CA 0.177 52.499 52.037 0.475 0.000 0.843 648 A CB 0.767 20.130 19.000 0.606 0.000 0.873 648 A HN 0.117 nan 8.150 nan 0.000 0.492 649 V N 1.240 121.277 119.914 0.205 0.000 2.495 649 V HA 0.402 4.344 4.120 -0.296 0.000 0.298 649 V C 0.661 176.685 176.094 -0.118 0.000 1.031 649 V CA -0.367 61.915 62.300 -0.029 0.000 0.871 649 V CB 1.602 33.424 31.823 -0.002 0.000 0.988 649 V HN 0.495 nan 8.190 nan 0.000 0.432 650 S N 2.214 117.787 115.700 -0.211 0.000 2.617 650 S HA 0.165 4.457 4.470 -0.296 0.000 0.259 650 S C 0.383 174.907 174.600 -0.126 0.000 1.301 650 S CA -0.419 57.692 58.200 -0.148 0.000 0.984 650 S CB 0.570 63.675 63.200 -0.158 0.000 0.954 650 S HN 0.708 nan 8.310 nan 0.000 0.572 651 D N 0.497 120.870 120.400 -0.045 0.000 2.352 651 D HA 0.127 4.589 4.640 -0.296 0.000 0.236 651 D C 0.791 177.077 176.300 -0.022 0.000 1.148 651 D CA 0.465 54.463 54.000 -0.004 0.000 0.844 651 D CB -0.105 40.751 40.800 0.094 0.000 0.933 651 D HN 0.622 nan 8.370 nan 0.000 0.507 652 S N -1.828 113.826 115.700 -0.077 0.000 2.780 652 S HA 0.356 4.648 4.470 -0.296 0.000 0.248 652 S C 1.344 175.868 174.600 -0.127 0.000 1.036 652 S CA 0.089 58.244 58.200 -0.075 0.000 1.061 652 S CB 0.861 64.021 63.200 -0.067 0.000 1.037 652 S HN 0.156 nan 8.310 nan 0.000 0.584 653 G N 1.544 110.225 108.800 -0.198 0.000 2.212 653 G HA2 -0.165 3.617 3.960 -0.296 0.000 0.255 653 G HA3 -0.165 3.617 3.960 -0.296 0.000 0.255 653 G C 0.071 174.554 174.900 -0.695 0.000 1.062 653 G CA 0.438 45.363 45.100 -0.292 0.000 0.815 653 G HN 1.434 nan 8.290 nan 0.000 0.497 654 T N -3.261 110.791 114.554 -0.836 0.000 2.838 654 T HA 0.658 4.830 4.350 -0.296 0.000 0.292 654 T C 0.014 174.133 174.700 -0.968 0.000 1.113 654 T CA -1.069 60.455 62.100 -0.960 0.000 1.008 654 T CB 1.631 70.270 68.868 -0.381 0.000 1.259 654 T HN 0.354 nan 8.240 nan 0.000 0.520 655 Y N 0.938 120.847 120.300 -0.652 0.000 2.511 655 Y HA 0.292 4.662 4.550 -0.300 0.000 0.332 655 Y C 1.528 177.115 175.900 -0.521 0.000 1.177 655 Y CA -0.599 57.155 58.100 -0.576 0.000 1.422 655 Y CB 0.660 38.581 38.460 -0.897 0.000 1.271 655 Y HN 0.543 nan 8.280 nan 0.000 0.550 656 R N 3.291 123.702 120.500 -0.147 0.000 2.442 656 R HA -0.006 4.156 4.340 -0.296 0.000 0.291 656 R C -0.381 175.851 176.300 -0.114 0.000 1.069 656 R CA -0.430 55.590 56.100 -0.134 0.000 1.022 656 R CB 0.467 30.701 30.300 -0.111 0.000 0.976 656 R HN 0.645 nan 8.270 nan 0.000 0.443 657 E N 3.191 123.354 120.200 -0.062 0.000 2.467 657 E HA 0.006 4.178 4.350 -0.296 0.000 0.321 657 E C -0.051 176.569 176.600 0.032 0.000 1.388 657 E CA 0.086 56.528 56.400 0.069 0.000 1.508 657 E CB 0.154 29.892 29.700 0.064 0.000 1.250 657 E HN 0.583 nan 8.360 nan 0.000 0.500 658 S N -1.167 114.556 115.700 0.039 0.000 2.681 658 S HA 0.148 4.440 4.470 -0.296 0.000 0.270 658 S C 1.355 175.871 174.600 -0.140 0.000 1.209 658 S CA -0.638 57.532 58.200 -0.050 0.000 0.988 658 S CB 1.702 64.921 63.200 0.032 0.000 1.006 658 S HN 0.148 nan 8.310 nan 0.000 0.558 659 V N 0.636 120.328 119.914 -0.370 0.000 2.469 659 V HA -0.135 3.808 4.120 -0.296 0.000 0.251 659 V C 1.695 177.474 176.094 -0.525 0.000 1.064 659 V CA 1.797 63.796 62.300 -0.503 0.000 1.066 659 V CB -1.021 30.340 31.823 -0.770 0.000 0.667 659 V HN 0.886 nan 8.190 nan 0.000 0.461 660 W N -1.185 119.885 121.300 -0.384 0.000 2.378 660 W HA -0.154 4.329 4.660 -0.295 0.000 0.313 660 W C 2.459 178.678 176.519 -0.500 0.000 1.197 660 W CA 1.483 58.465 57.345 -0.606 0.000 1.304 660 W CB -0.960 27.822 29.460 -1.130 0.000 1.148 660 W HN 0.339 nan 8.180 nan 0.000 0.494 661 Y N 1.686 121.842 120.300 -0.239 0.000 2.200 661 Y HA -0.222 4.150 4.550 -0.296 0.000 0.290 661 Y C 2.593 178.491 175.900 -0.002 0.000 1.137 661 Y CA 2.230 60.335 58.100 0.008 0.000 1.163 661 Y CB -0.428 38.109 38.460 0.128 0.000 0.988 661 Y HN -0.143 nan 8.280 nan 0.000 0.518 662 K N -0.911 119.483 120.400 -0.011 0.000 2.147 662 K HA -0.134 4.009 4.320 -0.296 0.000 0.205 662 K C 1.611 178.140 176.600 -0.119 0.000 1.049 662 K CA 1.886 58.130 56.287 -0.073 0.000 0.936 662 K CB -0.074 32.417 32.500 -0.015 0.000 0.722 662 K HN 0.319 nan 8.250 nan 0.000 0.446 663 T N 0.230 114.717 114.554 -0.112 0.000 2.983 663 T HA 0.122 4.294 4.350 -0.296 0.000 0.250 663 T C 1.713 176.387 174.700 -0.044 0.000 1.037 663 T CA 0.771 62.831 62.100 -0.066 0.000 1.142 663 T CB 0.137 68.966 68.868 -0.065 0.000 0.876 663 T HN 0.135 nan 8.240 nan 0.000 0.455 664 I N 0.209 120.754 120.570 -0.042 0.000 3.339 664 I HA 0.351 4.343 4.170 -0.296 0.000 0.285 664 I C 1.386 177.480 176.117 -0.038 0.000 1.201 664 I CA 0.168 61.479 61.300 0.018 0.000 1.434 664 I CB -0.016 38.063 38.000 0.131 0.000 1.152 664 I HN 0.421 nan 8.210 nan 0.000 0.443 665 G N 1.802 110.495 108.800 -0.178 0.000 2.655 665 G HA2 -0.145 3.637 3.960 -0.296 0.000 0.680 665 G HA3 -0.145 3.637 3.960 -0.296 0.000 0.680 665 G C -2.268 172.557 174.900 -0.124 0.000 1.302 665 G CA -0.287 44.608 45.100 -0.340 0.000 0.872 665 G HN -0.014 nan 8.290 nan 0.000 0.540 666 P HA -0.096 nan 4.420 nan 0.000 0.223 666 P C 1.404 178.620 177.300 -0.140 0.000 1.144 666 P CA 1.900 64.907 63.100 -0.156 0.000 0.783 666 P CB -0.185 31.381 31.700 -0.222 0.000 0.771 667 E N 0.494 120.662 120.200 -0.053 0.000 2.333 667 E HA -0.219 3.954 4.350 -0.296 0.000 0.198 667 E C 2.019 178.578 176.600 -0.068 0.000 1.007 667 E CA 0.661 57.021 56.400 -0.067 0.000 0.845 667 E CB -1.311 28.367 29.700 -0.037 0.000 0.766 667 E HN 0.397 nan 8.360 nan 0.000 0.507 668 Y N 0.806 121.086 120.300 -0.034 0.000 2.333 668 Y HA -0.092 4.277 4.550 -0.301 0.000 0.290 668 Y C 1.864 177.740 175.900 -0.041 0.000 1.144 668 Y CA 0.839 58.926 58.100 -0.022 0.000 1.228 668 Y CB -0.384 38.113 38.460 0.061 0.000 0.985 668 Y HN -0.065 nan 8.280 nan 0.000 0.542 669 I N 1.055 121.220 120.570 -0.674 0.000 2.133 669 I HA -0.230 3.762 4.170 -0.296 0.000 0.238 669 I C 2.707 178.789 176.117 -0.057 0.000 1.074 669 I CA 1.907 62.956 61.300 -0.418 0.000 1.342 669 I CB -0.541 37.222 38.000 -0.395 0.000 1.053 669 I HN 0.340 nan 8.210 nan 0.000 0.404 670 E N 1.853 121.986 120.200 -0.112 0.000 2.085 670 E HA -0.275 3.897 4.350 -0.296 0.000 0.194 670 E C 2.127 178.623 176.600 -0.173 0.000 0.994 670 E CA 1.563 57.911 56.400 -0.086 0.000 0.801 670 E CB 0.036 29.658 29.700 -0.130 0.000 0.743 670 E HN 0.387 nan 8.360 nan 0.000 0.453 671 K N 0.092 120.282 120.400 -0.349 0.000 2.057 671 K HA -0.100 4.042 4.320 -0.296 0.000 0.207 671 K C 2.247 178.392 176.600 -0.759 0.000 1.049 671 K CA 0.983 56.782 56.287 -0.813 0.000 0.931 671 K CB -0.166 31.685 32.500 -1.082 0.000 0.714 671 K HN 0.187 nan 8.250 nan 0.000 0.440 672 A N 1.031 123.676 122.820 -0.291 0.000 1.908 672 A HA -0.165 3.978 4.320 -0.296 0.000 0.218 672 A C 1.954 179.459 177.584 -0.132 0.000 1.181 672 A CA 1.376 53.365 52.037 -0.080 0.000 0.627 672 A CB -0.719 18.214 19.000 -0.110 0.000 0.818 672 A HN 0.186 nan 8.150 nan 0.000 0.445 673 F N -0.252 119.641 119.950 -0.095 0.000 2.146 673 F HA -0.089 4.254 4.527 -0.306 0.000 0.298 673 F C 2.612 178.375 175.800 -0.062 0.000 1.096 673 F CA 1.694 59.660 58.000 -0.057 0.000 1.275 673 F CB -0.252 38.712 39.000 -0.060 0.000 1.008 673 F HN 0.100 nan 8.300 nan 0.000 0.480 674 R N -0.966 119.549 120.500 0.024 0.000 2.081 674 R HA -0.189 3.973 4.340 -0.296 0.000 0.235 674 R C 2.126 178.464 176.300 0.065 0.000 1.131 674 R CA 1.537 57.621 56.100 -0.028 0.000 0.960 674 R CB -0.590 29.605 30.300 -0.175 0.000 0.856 674 R HN 0.289 nan 8.270 nan 0.000 0.436 675 W N 0.474 121.779 121.300 0.009 0.000 2.388 675 W HA 0.021 4.500 4.660 -0.301 0.000 0.294 675 W C 2.371 178.854 176.519 -0.061 0.000 1.212 675 W CA 0.696 58.027 57.345 -0.024 0.000 1.271 675 W CB -0.885 28.556 29.460 -0.032 0.000 1.126 675 W HN 0.184 nan 8.180 nan 0.000 0.535 676 A N 0.244 123.143 122.820 0.131 0.000 1.930 676 A HA -0.194 3.948 4.320 -0.296 0.000 0.217 676 A C 2.006 179.606 177.584 0.027 0.000 1.175 676 A CA 2.118 54.143 52.037 -0.020 0.000 0.627 676 A CB -0.615 18.302 19.000 -0.139 0.000 0.815 676 A HN 0.096 nan 8.150 nan 0.000 0.443 677 K N 0.291 120.739 120.400 0.079 0.000 2.148 677 K HA -0.075 4.067 4.320 -0.296 0.000 0.204 677 K C 1.766 178.409 176.600 0.072 0.000 1.050 677 K CA 1.648 57.986 56.287 0.086 0.000 0.942 677 K CB -0.224 32.334 32.500 0.097 0.000 0.724 677 K HN 0.653 nan 8.250 nan 0.000 0.446 678 E N -0.763 119.488 120.200 0.086 0.000 2.106 678 E HA -0.106 4.066 4.350 -0.296 0.000 0.192 678 E C 1.834 178.460 176.600 0.044 0.000 0.984 678 E CA 0.991 57.437 56.400 0.076 0.000 0.806 678 E CB -0.096 29.675 29.700 0.119 0.000 0.750 678 E HN 0.379 nan 8.360 nan 0.000 0.458 679 A N 0.847 123.684 122.820 0.029 0.000 1.968 679 A HA -0.110 4.033 4.320 -0.296 0.000 0.217 679 A C 0.914 178.503 177.584 0.008 0.000 1.169 679 A CA 1.070 53.102 52.037 -0.009 0.000 0.638 679 A CB 0.320 19.288 19.000 -0.054 0.000 0.812 679 A HN 0.121 nan 8.150 nan 0.000 0.446 680 D N -2.608 117.813 120.400 0.035 0.000 2.337 680 D HA 0.303 4.765 4.640 -0.296 0.000 0.238 680 D C -2.541 173.802 176.300 0.073 0.000 1.331 680 D CA -1.425 52.612 54.000 0.062 0.000 0.967 680 D CB 1.141 42.009 40.800 0.112 0.000 1.382 680 D HN -0.110 nan 8.370 nan 0.000 0.549 681 P HA -0.035 nan 4.420 nan 0.000 0.221 681 P C 0.564 177.900 177.300 0.061 0.000 1.145 681 P CA 0.836 63.970 63.100 0.056 0.000 0.795 681 P CB 0.417 32.142 31.700 0.041 0.000 0.775 682 D N -1.143 119.293 120.400 0.061 0.000 2.349 682 D HA 0.090 4.553 4.640 -0.296 0.000 0.215 682 D C 0.885 177.227 176.300 0.070 0.000 1.016 682 D CA 0.228 54.263 54.000 0.058 0.000 0.870 682 D CB -0.021 40.807 40.800 0.046 0.000 0.917 682 D HN 0.100 nan 8.370 nan 0.000 0.524 683 A N 0.966 123.847 122.820 0.101 0.000 2.388 683 A HA 0.366 4.508 4.320 -0.296 0.000 0.257 683 A C 0.306 177.957 177.584 0.111 0.000 1.095 683 A CA -0.276 51.838 52.037 0.128 0.000 0.791 683 A CB 0.333 19.488 19.000 0.259 0.000 1.029 683 A HN 0.080 nan 8.150 nan 0.000 0.489 684 I N 2.899 123.508 120.570 0.066 0.000 2.337 684 I HA 0.157 4.150 4.170 -0.296 0.000 0.291 684 I C -0.485 175.675 176.117 0.072 0.000 1.046 684 I CA 0.137 61.468 61.300 0.051 0.000 1.324 684 I CB 0.571 38.568 38.000 -0.005 0.000 1.409 684 I HN 0.453 nan 8.210 nan 0.000 0.494 685 L N 8.180 129.495 121.223 0.154 0.000 2.282 685 L HA 0.626 4.788 4.340 -0.296 0.000 0.288 685 L C -0.102 176.962 176.870 0.323 0.000 1.033 685 L CA -0.586 54.411 54.840 0.262 0.000 0.807 685 L CB 1.064 43.350 42.059 0.379 0.000 1.209 685 L HN 0.583 nan 8.230 nan 0.000 0.423 686 I N -0.130 120.618 120.570 0.295 0.000 3.042 686 I HA 0.523 4.515 4.170 -0.296 0.000 0.310 686 I C -1.487 174.868 176.117 0.397 0.000 1.117 686 I CA -0.987 60.476 61.300 0.273 0.000 1.003 686 I CB 2.440 40.455 38.000 0.024 0.000 1.228 686 I HN 0.439 nan 8.210 nan 0.000 0.443 687 Y N 3.404 123.846 120.300 0.237 0.000 2.330 687 Y HA 0.555 4.950 4.550 -0.259 0.000 0.336 687 Y C -0.868 175.043 175.900 0.019 0.000 1.036 687 Y CA -0.295 57.932 58.100 0.212 0.000 1.125 687 Y CB 1.304 39.850 38.460 0.142 0.000 1.194 687 Y HN 0.774 nan 8.280 nan 0.000 0.469 688 N N 3.985 122.246 118.700 -0.732 0.000 2.284 688 N HA 0.423 4.985 4.740 -0.296 0.000 0.300 688 N C -2.130 173.010 175.510 -0.617 0.000 1.047 688 N CA -0.362 52.381 53.050 -0.512 0.000 0.821 688 N CB 1.401 39.725 38.487 -0.271 0.000 1.337 688 N HN 0.757 nan 8.380 nan 0.000 0.482 689 D N 0.237 120.435 120.400 -0.337 0.000 2.653 689 D HA 0.224 4.686 4.640 -0.296 0.000 0.258 689 D C -1.435 174.867 176.300 0.003 0.000 1.252 689 D CA -0.326 53.576 54.000 -0.163 0.000 0.777 689 D CB 0.813 41.561 40.800 -0.086 0.000 1.339 689 D HN 0.408 nan 8.370 nan 0.000 0.422 690 Y N -0.728 119.616 120.300 0.074 0.000 2.496 690 Y HA 0.580 4.941 4.550 -0.316 0.000 0.331 690 Y C 0.865 176.860 175.900 0.159 0.000 1.140 690 Y CA -0.862 57.316 58.100 0.130 0.000 1.166 690 Y CB 1.278 39.859 38.460 0.201 0.000 1.249 690 Y HN 0.284 nan 8.280 nan 0.000 0.479 691 S N 0.913 116.816 115.700 0.338 0.000 3.587 691 S HA -0.224 4.068 4.470 -0.296 0.000 0.337 691 S C 0.124 174.817 174.600 0.155 0.000 1.119 691 S CA 1.243 59.583 58.200 0.234 0.000 0.976 691 S CB -2.216 61.161 63.200 0.295 0.000 0.922 691 S HN 0.906 nan 8.310 nan 0.000 0.503 692 I N -3.416 117.276 120.570 0.203 0.000 3.817 692 I HA 0.414 4.406 4.170 -0.296 0.000 0.325 692 I C 1.085 177.419 176.117 0.361 0.000 1.550 692 I CA -0.515 60.945 61.300 0.266 0.000 1.100 692 I CB 0.400 38.558 38.000 0.264 0.000 1.216 692 I HN -0.098 nan 8.210 nan 0.000 0.481 693 E N 2.136 122.460 120.200 0.206 0.000 2.072 693 E HA -0.009 4.163 4.350 -0.296 0.000 0.191 693 E C 0.321 176.976 176.600 0.091 0.000 0.985 693 E CA 1.147 57.547 56.400 -0.000 0.000 0.801 693 E CB 0.077 29.656 29.700 -0.200 0.000 0.750 693 E HN 0.659 nan 8.360 nan 0.000 0.452 694 E N 0.136 120.391 120.200 0.092 0.000 2.280 694 E HA 0.319 4.491 4.350 -0.296 0.000 0.261 694 E C -0.222 176.454 176.600 0.126 0.000 1.088 694 E CA -0.601 55.859 56.400 0.100 0.000 0.915 694 E CB 1.300 31.024 29.700 0.039 0.000 1.141 694 E HN 0.022 nan 8.360 nan 0.000 0.433 695 I N 3.106 123.733 120.570 0.094 0.000 2.436 695 I HA 0.038 4.031 4.170 -0.296 0.000 0.289 695 I C -0.219 175.937 176.117 0.066 0.000 1.083 695 I CA 0.163 61.511 61.300 0.080 0.000 1.372 695 I CB -0.428 37.586 38.000 0.024 0.000 1.408 695 I HN 0.560 nan 8.210 nan 0.000 0.516 696 N N 4.484 123.235 118.700 0.085 0.000 3.277 696 N HA 0.410 4.972 4.740 -0.296 0.000 0.278 696 N C 0.193 175.752 175.510 0.081 0.000 1.544 696 N CA -0.385 52.706 53.050 0.069 0.000 0.869 696 N CB 0.709 39.237 38.487 0.068 0.000 1.584 696 N HN 0.278 nan 8.380 nan 0.000 0.564 697 A N -0.024 122.835 122.820 0.065 0.000 1.908 697 A HA -0.202 3.941 4.320 -0.296 0.000 0.218 697 A C 1.889 179.533 177.584 0.100 0.000 1.181 697 A CA 2.049 54.128 52.037 0.069 0.000 0.627 697 A CB -0.821 18.203 19.000 0.040 0.000 0.818 697 A HN 0.724 nan 8.150 nan 0.000 0.445 698 K N 0.075 120.527 120.400 0.088 0.000 2.025 698 K HA -0.133 4.009 4.320 -0.296 0.000 0.207 698 K C 2.319 179.037 176.600 0.195 0.000 1.049 698 K CA 1.705 58.050 56.287 0.097 0.000 0.933 698 K CB -0.192 32.337 32.500 0.049 0.000 0.714 698 K HN 0.617 nan 8.250 nan 0.000 0.438 699 S N 0.445 116.277 115.700 0.221 0.000 2.428 699 S HA -0.060 4.232 4.470 -0.296 0.000 0.230 699 S C 1.581 176.394 174.600 0.356 0.000 1.014 699 S CA 0.856 59.263 58.200 0.344 0.000 0.957 699 S CB -0.324 63.110 63.200 0.389 0.000 0.784 699 S HN 0.277 nan 8.310 nan 0.000 0.499 700 N N 1.247 120.083 118.700 0.227 0.000 2.142 700 N HA 0.023 4.585 4.740 -0.296 0.000 0.186 700 N C 1.255 176.874 175.510 0.182 0.000 1.023 700 N CA 1.192 54.339 53.050 0.162 0.000 0.852 700 N CB -0.714 37.830 38.487 0.095 0.000 0.998 700 N HN 0.537 nan 8.380 nan 0.000 0.424 701 F N 1.491 121.466 119.950 0.042 0.000 2.146 701 F HA -0.116 4.230 4.527 -0.301 0.000 0.298 701 F C 2.120 177.895 175.800 -0.041 0.000 1.096 701 F CA 0.857 58.832 58.000 -0.041 0.000 1.275 701 F CB -0.173 38.762 39.000 -0.109 0.000 1.008 701 F HN -0.221 nan 8.300 nan 0.000 0.480 702 V N -0.346 119.705 119.914 0.228 0.000 2.343 702 V HA -0.320 3.622 4.120 -0.296 0.000 0.247 702 V C 2.036 178.210 176.094 0.133 0.000 1.051 702 V CA 2.146 64.523 62.300 0.128 0.000 1.036 702 V CB -1.124 30.852 31.823 0.255 0.000 0.654 702 V HN 0.553 nan 8.190 nan 0.000 0.451 703 Y N 1.620 121.991 120.300 0.118 0.000 2.145 703 Y HA -0.284 4.086 4.550 -0.300 0.000 0.286 703 Y C 2.365 178.133 175.900 -0.220 0.000 1.145 703 Y CA 2.401 60.401 58.100 -0.166 0.000 1.148 703 Y CB -0.415 37.812 38.460 -0.387 0.000 0.981 703 Y HN 0.342 nan 8.280 nan 0.000 0.507 704 N N -0.234 118.347 118.700 -0.197 0.000 2.188 704 N HA -0.209 4.353 4.740 -0.296 0.000 0.184 704 N C 1.967 177.236 175.510 -0.402 0.000 1.018 704 N CA 1.190 54.049 53.050 -0.318 0.000 0.858 704 N CB -0.201 38.135 38.487 -0.251 0.000 0.989 704 N HN 0.439 nan 8.380 nan 0.000 0.426 705 M N 0.849 120.170 119.600 -0.465 0.000 2.086 705 M HA -0.138 4.164 4.480 -0.296 0.000 0.261 705 M C 1.767 177.872 176.300 -0.325 0.000 1.067 705 M CA 1.646 56.688 55.300 -0.430 0.000 1.116 705 M CB -0.018 32.304 32.600 -0.463 0.000 1.348 705 M HN 0.130 nan 8.290 nan 0.000 0.407 706 I N -0.147 120.234 120.570 -0.314 0.000 2.353 706 I HA -0.274 3.718 4.170 -0.296 0.000 0.248 706 I C 2.463 178.393 176.117 -0.312 0.000 1.119 706 I CA 1.059 62.188 61.300 -0.285 0.000 1.417 706 I CB -0.517 37.385 38.000 -0.163 0.000 1.078 706 I HN 0.375 nan 8.210 nan 0.000 0.421 707 K N 1.377 121.524 120.400 -0.421 0.000 2.032 707 K HA -0.280 3.862 4.320 -0.296 0.000 0.209 707 K C 2.105 178.539 176.600 -0.277 0.000 1.048 707 K CA 1.971 58.010 56.287 -0.413 0.000 0.927 707 K CB -0.101 32.060 32.500 -0.564 0.000 0.712 707 K HN 0.277 nan 8.250 nan 0.000 0.441 708 E N 0.535 120.578 120.200 -0.260 0.000 2.077 708 E HA -0.193 3.980 4.350 -0.296 0.000 0.193 708 E C 2.118 178.614 176.600 -0.173 0.000 0.989 708 E CA 1.030 57.315 56.400 -0.192 0.000 0.800 708 E CB -0.052 29.541 29.700 -0.179 0.000 0.746 708 E HN 0.339 nan 8.360 nan 0.000 0.452 709 L N 0.571 121.673 121.223 -0.201 0.000 2.017 709 L HA -0.194 3.968 4.340 -0.296 0.000 0.208 709 L C 2.617 179.378 176.870 -0.183 0.000 1.073 709 L CA 1.478 56.199 54.840 -0.197 0.000 0.745 709 L CB -0.306 41.595 42.059 -0.263 0.000 0.894 709 L HN 0.070 nan 8.230 nan 0.000 0.432 710 K N -0.134 120.151 120.400 -0.191 0.000 2.211 710 K HA -0.151 3.992 4.320 -0.296 0.000 0.203 710 K C 1.919 178.447 176.600 -0.121 0.000 1.050 710 K CA 1.063 57.258 56.287 -0.154 0.000 0.945 710 K CB -0.056 32.354 32.500 -0.151 0.000 0.732 710 K HN 0.393 nan 8.250 nan 0.000 0.451 711 E N 1.049 121.174 120.200 -0.126 0.000 2.110 711 E HA -0.157 4.015 4.350 -0.296 0.000 0.193 711 E C 1.276 177.826 176.600 -0.083 0.000 0.988 711 E CA 1.050 57.390 56.400 -0.099 0.000 0.804 711 E CB 0.061 29.699 29.700 -0.102 0.000 0.745 711 E HN 0.216 nan 8.360 nan 0.000 0.458 712 K N -0.316 120.029 120.400 -0.092 0.000 2.505 712 K HA 0.060 4.202 4.320 -0.296 0.000 0.192 712 K C 0.855 177.411 176.600 -0.072 0.000 1.025 712 K CA 0.429 56.670 56.287 -0.077 0.000 1.086 712 K CB 0.488 32.938 32.500 -0.083 0.000 0.840 712 K HN 0.243 nan 8.250 nan 0.000 0.514 713 G N 1.187 109.942 108.800 -0.076 0.000 2.148 713 G HA2 -0.245 3.537 3.960 -0.296 0.000 0.254 713 G HA3 -0.245 3.537 3.960 -0.296 0.000 0.254 713 G C 0.200 175.059 174.900 -0.069 0.000 0.981 713 G CA 0.002 45.064 45.100 -0.063 0.000 0.670 713 G HN 0.140 nan 8.290 nan 0.000 0.528 714 V N 2.165 122.020 119.914 -0.099 0.000 2.637 714 V HA 0.310 4.252 4.120 -0.296 0.000 0.296 714 V C -0.703 175.321 176.094 -0.117 0.000 1.046 714 V CA -0.481 61.754 62.300 -0.109 0.000 1.066 714 V CB 1.194 32.920 31.823 -0.162 0.000 0.968 714 V HN 0.272 nan 8.190 nan 0.000 0.483 715 P HA 0.104 nan 4.420 nan 0.000 0.235 715 P C -0.436 176.832 177.300 -0.052 0.000 1.765 715 P CA 0.066 63.159 63.100 -0.013 0.000 1.034 715 P CB 0.044 31.784 31.700 0.067 0.000 1.984 716 V N 2.969 122.735 119.914 -0.248 0.000 2.304 716 V HA 0.072 4.015 4.120 -0.296 0.000 0.262 716 V C 1.228 177.260 176.094 -0.105 0.000 1.061 716 V CA 0.080 62.151 62.300 -0.380 0.000 0.872 716 V CB 0.746 32.202 31.823 -0.611 0.000 1.077 716 V HN 0.243 nan 8.190 nan 0.000 0.480 717 D N 3.548 123.963 120.400 0.025 0.000 2.234 717 D HA 0.122 4.584 4.640 -0.296 0.000 0.205 717 D C 0.972 177.330 176.300 0.097 0.000 0.962 717 D CA 1.147 55.186 54.000 0.065 0.000 0.855 717 D CB 0.884 41.742 40.800 0.098 0.000 0.951 717 D HN 0.672 nan 8.370 nan 0.000 0.500 718 G N -0.176 108.690 108.800 0.110 0.000 2.606 718 G HA2 0.553 4.335 3.960 -0.296 0.000 0.300 718 G HA3 0.553 4.335 3.960 -0.296 0.000 0.300 718 G C -1.794 173.172 174.900 0.111 0.000 1.360 718 G CA -0.678 44.516 45.100 0.155 0.000 0.783 718 G HN 0.088 nan 8.290 nan 0.000 0.484 719 I N -0.196 120.421 120.570 0.078 0.000 2.647 719 I HA 0.763 4.756 4.170 -0.296 0.000 0.295 719 I C -0.032 175.965 176.117 -0.201 0.000 1.078 719 I CA -0.978 60.249 61.300 -0.122 0.000 1.048 719 I CB 2.151 39.923 38.000 -0.380 0.000 1.239 719 I HN 0.763 nan 8.210 nan 0.000 0.421 720 G N 6.019 114.635 108.800 -0.307 0.000 2.478 720 G HA2 0.597 4.380 3.960 -0.296 0.000 0.317 720 G HA3 0.597 4.380 3.960 -0.296 0.000 0.317 720 G C -1.590 173.050 174.900 -0.434 0.000 1.259 720 G CA -0.317 44.644 45.100 -0.230 0.000 0.933 720 G HN 0.381 nan 8.290 nan 0.000 0.478 721 F N 1.225 121.160 119.950 -0.025 0.000 2.361 721 F HA 0.314 4.664 4.527 -0.295 0.000 0.364 721 F C 1.668 177.404 175.800 -0.107 0.000 1.117 721 F CA -0.599 57.372 58.000 -0.048 0.000 1.071 721 F CB 2.161 41.166 39.000 0.007 0.000 1.188 721 F HN 0.524 nan 8.300 nan 0.000 0.464 722 Q N 2.171 121.960 119.800 -0.017 0.000 2.124 722 Q HA -0.190 3.973 4.340 -0.296 0.000 0.202 722 Q C 0.986 176.780 176.000 -0.343 0.000 0.977 722 Q CA 1.203 56.858 55.803 -0.247 0.000 0.850 722 Q CB -0.091 28.515 28.738 -0.221 0.000 0.901 722 Q HN 0.691 nan 8.270 nan 0.000 0.429 723 M N 0.249 119.762 119.600 -0.146 0.000 2.353 723 M HA -0.186 4.116 4.480 -0.296 0.000 0.202 723 M C -1.564 174.641 176.300 -0.158 0.000 0.434 723 M CA 0.763 55.969 55.300 -0.156 0.000 0.477 723 M CB -1.681 30.805 32.600 -0.188 0.000 1.592 723 M HN 0.238 nan 8.290 nan 0.000 0.895 724 H N 0.833 119.940 119.070 0.060 0.000 2.914 724 H HA 0.645 5.029 4.556 -0.286 0.000 0.264 724 H C 0.660 175.993 175.328 0.007 0.000 1.433 724 H CA 0.096 56.211 56.048 0.112 0.000 1.342 724 H CB 0.193 30.118 29.762 0.272 0.000 1.582 724 H HN 0.608 nan 8.280 nan 0.000 0.525 725 I N -1.344 119.256 120.570 0.050 0.000 3.264 725 I HA 0.584 4.576 4.170 -0.296 0.000 0.309 725 I C -0.489 175.588 176.117 -0.067 0.000 1.099 725 I CA -1.327 59.949 61.300 -0.040 0.000 0.989 725 I CB 2.291 40.258 38.000 -0.054 0.000 1.250 725 I HN 0.249 nan 8.210 nan 0.000 0.478 726 D N 0.100 120.450 120.400 -0.083 0.000 2.621 726 D HA 0.184 4.646 4.640 -0.296 0.000 0.255 726 D C 0.616 176.947 176.300 0.051 0.000 1.122 726 D CA -0.557 53.437 54.000 -0.010 0.000 1.096 726 D CB 0.249 41.014 40.800 -0.058 0.000 1.282 726 D HN 0.737 nan 8.370 nan 0.000 0.619 727 Y N -0.689 119.661 120.300 0.083 0.000 2.556 727 Y HA 0.016 4.387 4.550 -0.298 0.000 0.290 727 Y C 1.639 177.608 175.900 0.116 0.000 1.149 727 Y CA 0.915 59.086 58.100 0.117 0.000 1.329 727 Y CB -0.549 38.013 38.460 0.170 0.000 0.975 727 Y HN 0.196 nan 8.280 nan 0.000 0.561 728 R N 0.977 121.150 120.500 -0.545 0.000 2.276 728 R HA 0.212 4.374 4.340 -0.296 0.000 0.203 728 R C 1.568 177.770 176.300 -0.163 0.000 1.017 728 R CA 0.505 56.367 56.100 -0.397 0.000 1.010 728 R CB -0.337 29.700 30.300 -0.438 0.000 0.900 728 R HN 0.649 nan 8.270 nan 0.000 0.469 729 G N 0.936 109.674 108.800 -0.103 0.000 2.539 729 G HA2 -0.300 3.482 3.960 -0.296 0.000 0.256 729 G HA3 -0.300 3.482 3.960 -0.296 0.000 0.256 729 G C -0.423 174.330 174.900 -0.245 0.000 1.233 729 G CA -0.383 44.674 45.100 -0.072 0.000 0.936 729 G HN 0.136 nan 8.290 nan 0.000 0.571 730 L N -0.156 120.759 121.223 -0.513 0.000 2.277 730 L HA 0.506 4.668 4.340 -0.296 0.000 0.254 730 L C 0.282 176.684 176.870 -0.779 0.000 1.044 730 L CA -1.012 53.506 54.840 -0.537 0.000 0.842 730 L CB 1.873 43.658 42.059 -0.456 0.000 1.422 730 L HN 0.700 nan 8.230 nan 0.000 0.422 731 N N 0.254 118.705 118.700 -0.416 0.000 2.415 731 N HA 0.044 4.606 4.740 -0.296 0.000 0.250 731 N C 0.248 175.634 175.510 -0.207 0.000 1.127 731 N CA 0.087 52.963 53.050 -0.290 0.000 0.945 731 N CB 0.544 38.961 38.487 -0.117 0.000 1.196 731 N HN 0.438 nan 8.380 nan 0.000 0.499 732 Y N 2.068 122.411 120.300 0.071 0.000 2.207 732 Y HA -0.193 4.177 4.550 -0.300 0.000 0.287 732 Y C 2.124 178.096 175.900 0.119 0.000 1.156 732 Y CA 1.151 59.331 58.100 0.134 0.000 1.182 732 Y CB -0.384 38.139 38.460 0.106 0.000 0.979 732 Y HN 0.561 nan 8.280 nan 0.000 0.521 733 D N -0.862 119.647 120.400 0.183 0.000 2.117 733 D HA -0.180 4.283 4.640 -0.296 0.000 0.197 733 D C 2.432 178.778 176.300 0.076 0.000 0.987 733 D CA 1.620 55.683 54.000 0.105 0.000 0.829 733 D CB -0.211 40.628 40.800 0.066 0.000 0.961 733 D HN 0.129 nan 8.370 nan 0.000 0.460 734 S N -1.532 114.211 115.700 0.072 0.000 2.368 734 S HA -0.155 4.137 4.470 -0.296 0.000 0.225 734 S C 1.825 176.489 174.600 0.106 0.000 1.030 734 S CA 0.953 59.189 58.200 0.060 0.000 0.999 734 S CB -0.765 62.459 63.200 0.040 0.000 0.844 734 S HN 0.481 nan 8.310 nan 0.000 0.459 735 F N 1.929 121.857 119.950 -0.036 0.000 2.134 735 F HA -0.093 4.251 4.527 -0.305 0.000 0.299 735 F C 2.531 178.295 175.800 -0.060 0.000 1.097 735 F CA 1.674 59.633 58.000 -0.069 0.000 1.264 735 F CB -0.191 38.789 39.000 -0.032 0.000 1.001 735 F HN 0.136 nan 8.300 nan 0.000 0.479 736 R N 0.468 120.886 120.500 -0.137 0.000 2.081 736 R HA -0.155 4.007 4.340 -0.296 0.000 0.235 736 R C 2.370 178.568 176.300 -0.169 0.000 1.131 736 R CA 1.688 57.642 56.100 -0.243 0.000 0.960 736 R CB -0.197 30.051 30.300 -0.086 0.000 0.856 736 R HN 0.266 nan 8.270 nan 0.000 0.436 737 R N -0.249 120.204 120.500 -0.079 0.000 2.092 737 R HA -0.083 4.079 4.340 -0.296 0.000 0.231 737 R C 2.078 178.346 176.300 -0.052 0.000 1.119 737 R CA 1.477 57.541 56.100 -0.060 0.000 0.970 737 R CB -0.348 29.929 30.300 -0.039 0.000 0.864 737 R HN 0.243 nan 8.270 nan 0.000 0.440 738 N N 0.831 119.516 118.700 -0.025 0.000 2.142 738 N HA -0.074 4.488 4.740 -0.296 0.000 0.186 738 N C 1.604 177.205 175.510 0.151 0.000 1.023 738 N CA 1.037 54.140 53.050 0.088 0.000 0.852 738 N CB -0.031 38.541 38.487 0.142 0.000 0.998 738 N HN 0.096 nan 8.380 nan 0.000 0.424 739 L N 0.447 121.608 121.223 -0.104 0.000 2.046 739 L HA -0.151 4.011 4.340 -0.296 0.000 0.208 739 L C 2.407 179.303 176.870 0.044 0.000 1.077 739 L CA 1.397 56.179 54.840 -0.097 0.000 0.747 739 L CB -0.532 41.294 42.059 -0.389 0.000 0.896 739 L HN 0.390 nan 8.230 nan 0.000 0.432 740 E N 0.920 121.106 120.200 -0.023 0.000 2.051 740 E HA -0.272 3.901 4.350 -0.296 0.000 0.192 740 E C 2.327 178.947 176.600 0.033 0.000 0.991 740 E CA 1.554 57.950 56.400 -0.006 0.000 0.799 740 E CB 0.046 29.721 29.700 -0.042 0.000 0.748 740 E HN 0.495 nan 8.360 nan 0.000 0.449 741 R N -0.661 119.844 120.500 0.008 0.000 2.092 741 R HA -0.105 4.057 4.340 -0.296 0.000 0.231 741 R C 2.091 178.440 176.300 0.082 0.000 1.119 741 R CA 1.561 57.635 56.100 -0.044 0.000 0.970 741 R CB -0.736 29.371 30.300 -0.321 0.000 0.864 741 R HN 0.145 nan 8.270 nan 0.000 0.440 742 F N 1.639 121.709 119.950 0.201 0.000 2.206 742 F HA 0.072 4.434 4.527 -0.274 0.000 0.298 742 F C 2.790 178.675 175.800 0.141 0.000 1.090 742 F CA 1.208 59.355 58.000 0.245 0.000 1.323 742 F CB -0.197 38.988 39.000 0.309 0.000 1.028 742 F HN 0.182 nan 8.300 nan 0.000 0.492 743 A N 0.033 123.010 122.820 0.262 0.000 1.933 743 A HA -0.194 3.949 4.320 -0.296 0.000 0.218 743 A C 2.095 179.736 177.584 0.095 0.000 1.175 743 A CA 1.425 53.550 52.037 0.145 0.000 0.628 743 A CB -0.554 18.496 19.000 0.083 0.000 0.814 743 A HN 0.301 nan 8.150 nan 0.000 0.444 744 K N -0.334 120.115 120.400 0.081 0.000 2.442 744 K HA 0.089 4.231 4.320 -0.296 0.000 0.198 744 K C 1.103 177.724 176.600 0.035 0.000 1.042 744 K CA 0.504 56.819 56.287 0.047 0.000 0.958 744 K CB -0.235 32.286 32.500 0.036 0.000 0.766 744 K HN 0.466 nan 8.250 nan 0.000 0.474 745 L N -0.068 121.182 121.223 0.045 0.000 2.599 745 L HA 0.055 4.217 4.340 -0.296 0.000 0.230 745 L C 0.859 177.727 176.870 -0.002 0.000 1.141 745 L CA 0.253 55.084 54.840 -0.015 0.000 0.877 745 L CB -0.118 41.901 42.059 -0.067 0.000 1.009 745 L HN 0.379 nan 8.230 nan 0.000 0.447 746 G N 0.813 109.629 108.800 0.028 0.000 2.171 746 G HA2 -0.244 3.538 3.960 -0.296 0.000 0.238 746 G HA3 -0.244 3.538 3.960 -0.296 0.000 0.238 746 G C -0.151 174.774 174.900 0.043 0.000 1.039 746 G CA -0.268 44.847 45.100 0.025 0.000 0.759 746 G HN 0.214 nan 8.290 nan 0.000 0.501 747 L N -0.304 120.965 121.223 0.078 0.000 2.331 747 L HA 0.536 4.698 4.340 -0.296 0.000 0.275 747 L C 0.848 177.781 176.870 0.104 0.000 1.022 747 L CA -0.927 53.974 54.840 0.102 0.000 0.812 747 L CB 1.508 43.660 42.059 0.156 0.000 1.257 747 L HN 0.203 nan 8.230 nan 0.000 0.435 748 Q N 2.200 122.070 119.800 0.118 0.000 2.259 748 Q HA 0.546 4.708 4.340 -0.296 0.000 0.246 748 Q C -0.965 175.084 176.000 0.082 0.000 0.920 748 Q CA -0.302 55.549 55.803 0.081 0.000 0.895 748 Q CB 2.134 30.972 28.738 0.167 0.000 1.220 748 Q HN 0.447 nan 8.270 nan 0.000 0.439 749 I N 1.915 122.431 120.570 -0.090 0.000 2.474 749 I HA 0.365 4.357 4.170 -0.296 0.000 0.294 749 I C -1.242 174.704 176.117 -0.284 0.000 1.005 749 I CA -0.857 60.435 61.300 -0.013 0.000 1.113 749 I CB 1.084 39.146 38.000 0.103 0.000 1.289 749 I HN 0.522 nan 8.210 nan 0.000 0.436 750 Y N 5.448 125.784 120.300 0.060 0.000 2.442 750 Y HA 0.460 4.832 4.550 -0.297 0.000 0.344 750 Y C -0.327 175.624 175.900 0.084 0.000 0.976 750 Y CA -0.968 57.154 58.100 0.037 0.000 1.040 750 Y CB 1.851 40.285 38.460 -0.042 0.000 1.228 750 Y HN 0.222 nan 8.280 nan 0.000 0.451 751 I N 3.252 123.926 120.570 0.173 0.000 2.291 751 I HA 0.134 4.127 4.170 -0.296 0.000 0.290 751 I C 1.143 177.305 176.117 0.075 0.000 1.050 751 I CA -0.190 61.174 61.300 0.106 0.000 1.245 751 I CB 0.746 38.737 38.000 -0.015 0.000 1.405 751 I HN 0.870 nan 8.210 nan 0.000 0.478 752 T N 1.703 116.277 114.554 0.034 0.000 3.039 752 T HA 0.189 4.361 4.350 -0.296 0.000 0.250 752 T C 0.716 175.359 174.700 -0.096 0.000 1.052 752 T CA 0.302 62.410 62.100 0.012 0.000 1.125 752 T CB 0.140 69.002 68.868 -0.011 0.000 0.908 752 T HN 0.549 nan 8.240 nan 0.000 0.473 753 E N 0.732 120.759 120.200 -0.288 0.000 3.729 753 E HA 0.335 4.508 4.350 -0.296 0.000 0.195 753 E C -0.613 175.775 176.600 -0.353 0.000 1.005 753 E CA -0.305 55.873 56.400 -0.371 0.000 1.356 753 E CB 0.561 29.578 29.700 -1.139 0.000 1.138 753 E HN 0.437 nan 8.360 nan 0.000 0.450 754 M N 2.825 122.285 119.600 -0.234 0.000 2.252 754 M HA 0.007 4.309 4.480 -0.296 0.000 0.348 754 M C -1.131 175.207 176.300 0.064 0.000 1.334 754 M CA 0.830 55.965 55.300 -0.275 0.000 1.071 754 M CB 0.175 32.376 32.600 -0.664 0.000 1.763 754 M HN 0.109 nan 8.290 nan 0.000 0.452 755 D N 3.250 123.773 120.400 0.205 0.000 2.717 755 D HA 0.417 4.879 4.640 -0.296 0.000 0.223 755 D C -1.520 174.954 176.300 0.290 0.000 1.240 755 D CA -0.692 53.563 54.000 0.426 0.000 0.801 755 D CB 1.369 42.522 40.800 0.587 0.000 1.556 755 D HN 0.288 nan 8.370 nan 0.000 0.462 756 V N 1.307 121.400 119.914 0.298 0.000 2.276 756 V HA 0.346 4.288 4.120 -0.296 0.000 0.268 756 V C 0.332 176.545 176.094 0.198 0.000 1.032 756 V CA -0.944 61.484 62.300 0.214 0.000 0.810 756 V CB 0.187 32.154 31.823 0.241 0.000 1.060 756 V HN 0.602 nan 8.190 nan 0.000 0.446 757 R N 4.650 125.229 120.500 0.131 0.000 2.590 757 R HA 0.617 4.779 4.340 -0.296 0.000 0.274 757 R C -0.323 176.143 176.300 0.276 0.000 1.061 757 R CA -0.202 55.991 56.100 0.155 0.000 1.081 757 R CB 0.791 31.086 30.300 -0.009 0.000 0.984 757 R HN 0.695 nan 8.270 nan 0.000 0.448 758 I N -1.882 118.799 120.570 0.186 0.000 2.892 758 I HA 0.575 4.567 4.170 -0.296 0.000 0.306 758 I C -2.752 173.101 176.117 -0.440 0.000 1.078 758 I CA -3.806 57.431 61.300 -0.105 0.000 1.032 758 I CB 2.609 40.494 38.000 -0.191 0.000 1.229 758 I HN 0.387 nan 8.210 nan 0.000 0.435 759 P HA 0.220 nan 4.420 nan 0.000 0.271 759 P C 0.247 177.201 177.300 -0.577 0.000 1.216 759 P CA -0.140 62.311 63.100 -1.082 0.000 0.776 759 P CB 0.686 31.759 31.700 -1.045 0.000 0.881 760 L N 0.779 121.772 121.223 -0.383 0.000 2.627 760 L HA 0.038 4.201 4.340 -0.296 0.000 0.233 760 L C 1.088 177.889 176.870 -0.116 0.000 1.144 760 L CA 0.471 55.203 54.840 -0.179 0.000 0.892 760 L CB -0.544 41.447 42.059 -0.114 0.000 1.039 760 L HN 0.443 nan 8.230 nan 0.000 0.442 761 S N -1.624 113.994 115.700 -0.135 0.000 2.726 761 S HA 0.863 5.155 4.470 -0.296 0.000 0.308 761 S C 0.325 174.968 174.600 0.071 0.000 1.115 761 S CA -0.107 58.069 58.200 -0.041 0.000 0.965 761 S CB 2.313 65.480 63.200 -0.055 0.000 1.145 761 S HN 0.291 nan 8.310 nan 0.000 0.532 762 G N 0.814 109.654 108.800 0.066 0.000 2.598 762 G HA2 -0.145 3.637 3.960 -0.296 0.000 0.244 762 G HA3 -0.145 3.637 3.960 -0.296 0.000 0.244 762 G C -0.043 174.892 174.900 0.059 0.000 1.302 762 G CA -0.166 44.981 45.100 0.079 0.000 0.903 762 G HN 1.806 nan 8.290 nan 0.000 0.575 763 S N -0.196 115.479 115.700 -0.042 0.000 2.405 763 S HA 0.352 4.644 4.470 -0.296 0.000 0.291 763 S C 1.283 175.899 174.600 0.027 0.000 1.137 763 S CA 0.975 59.148 58.200 -0.045 0.000 1.061 763 S CB 0.933 64.069 63.200 -0.107 0.000 1.001 763 S HN 0.721 nan 8.310 nan 0.000 0.507 764 E N 3.430 123.686 120.200 0.093 0.000 2.110 764 E HA -0.210 3.962 4.350 -0.296 0.000 0.193 764 E C 1.707 178.363 176.600 0.094 0.000 0.988 764 E CA 1.413 57.896 56.400 0.138 0.000 0.804 764 E CB -0.104 29.644 29.700 0.081 0.000 0.745 764 E HN 0.930 nan 8.360 nan 0.000 0.458 765 E N -0.433 119.796 120.200 0.049 0.000 2.058 765 E HA -0.273 3.899 4.350 -0.296 0.000 0.194 765 E C 1.966 178.576 176.600 0.017 0.000 0.997 765 E CA 1.469 57.888 56.400 0.032 0.000 0.801 765 E CB -0.332 29.382 29.700 0.023 0.000 0.746 765 E HN 0.447 nan 8.360 nan 0.000 0.450 766 Y N -0.205 120.009 120.300 -0.143 0.000 2.181 766 Y HA -0.272 4.101 4.550 -0.295 0.000 0.288 766 Y C 1.762 177.553 175.900 -0.181 0.000 1.146 766 Y CA 1.945 59.916 58.100 -0.215 0.000 1.164 766 Y CB -0.351 37.875 38.460 -0.390 0.000 0.982 766 Y HN 0.112 nan 8.280 nan 0.000 0.515 767 Y N 0.019 120.299 120.300 -0.033 0.000 2.242 767 Y HA -0.165 4.208 4.550 -0.295 0.000 0.291 767 Y C 2.305 178.143 175.900 -0.104 0.000 1.137 767 Y CA 1.268 59.273 58.100 -0.157 0.000 1.181 767 Y CB -0.715 37.648 38.460 -0.161 0.000 0.989 767 Y HN 0.140 nan 8.280 nan 0.000 0.527 768 L N -0.155 121.122 121.223 0.090 0.000 2.201 768 L HA -0.190 3.973 4.340 -0.296 0.000 0.212 768 L C 2.456 179.342 176.870 0.027 0.000 1.105 768 L CA 1.316 56.196 54.840 0.068 0.000 0.775 768 L CB -0.403 41.692 42.059 0.060 0.000 0.913 768 L HN 0.152 nan 8.230 nan 0.000 0.440 769 K N 0.244 120.618 120.400 -0.043 0.000 2.062 769 K HA -0.144 3.998 4.320 -0.296 0.000 0.205 769 K C 2.154 178.716 176.600 -0.063 0.000 1.051 769 K CA 0.916 57.163 56.287 -0.066 0.000 0.941 769 K CB 0.224 32.650 32.500 -0.122 0.000 0.719 769 K HN 0.039 nan 8.250 nan 0.000 0.440 770 K N 0.928 121.258 120.400 -0.117 0.000 2.097 770 K HA -0.186 3.957 4.320 -0.296 0.000 0.205 770 K C 2.078 178.745 176.600 0.112 0.000 1.050 770 K CA 1.288 57.571 56.287 -0.007 0.000 0.938 770 K CB -0.231 32.306 32.500 0.062 0.000 0.718 770 K HN 0.401 nan 8.250 nan 0.000 0.442 771 Q N 0.429 120.310 119.800 0.135 0.000 2.084 771 Q HA -0.117 4.045 4.340 -0.296 0.000 0.202 771 Q C 1.912 177.992 176.000 0.134 0.000 0.978 771 Q CA 1.588 57.491 55.803 0.166 0.000 0.844 771 Q CB -0.039 28.796 28.738 0.162 0.000 0.898 771 Q HN 0.271 nan 8.270 nan 0.000 0.426 772 A N 0.835 123.708 122.820 0.089 0.000 1.898 772 A HA -0.204 3.938 4.320 -0.296 0.000 0.216 772 A C 1.770 179.391 177.584 0.061 0.000 1.181 772 A CA 1.543 53.620 52.037 0.068 0.000 0.620 772 A CB -0.481 18.546 19.000 0.046 0.000 0.819 772 A HN 0.541 nan 8.150 nan 0.000 0.442 773 E N -0.271 119.962 120.200 0.054 0.000 2.077 773 E HA -0.132 4.040 4.350 -0.296 0.000 0.193 773 E C 1.983 178.622 176.600 0.065 0.000 0.989 773 E CA 1.317 57.744 56.400 0.044 0.000 0.800 773 E CB -0.328 29.396 29.700 0.040 0.000 0.746 773 E HN 0.394 nan 8.360 nan 0.000 0.452 774 V N 1.023 121.009 119.914 0.120 0.000 2.295 774 V HA -0.310 3.632 4.120 -0.296 0.000 0.246 774 V C 2.486 178.679 176.094 0.165 0.000 1.049 774 V CA 1.603 64.004 62.300 0.169 0.000 1.024 774 V CB -0.470 31.467 31.823 0.191 0.000 0.648 774 V HN 0.472 nan 8.190 nan 0.000 0.447 775 C N 0.182 119.593 119.300 0.184 0.000 2.413 775 C HA -0.120 4.162 4.460 -0.296 0.000 0.276 775 C C 3.099 178.224 174.990 0.225 0.000 1.248 775 C CA 0.849 60.020 59.018 0.255 0.000 1.742 775 C CB -1.367 26.516 27.740 0.239 0.000 2.017 775 C HN 0.645 nan 8.230 nan 0.000 0.481 776 A N 0.328 123.208 122.820 0.099 0.000 1.902 776 A HA -0.213 3.929 4.320 -0.296 0.000 0.217 776 A C 2.069 179.700 177.584 0.077 0.000 1.181 776 A CA 2.264 54.337 52.037 0.060 0.000 0.623 776 A CB -0.478 18.526 19.000 0.008 0.000 0.818 776 A HN 0.543 nan 8.150 nan 0.000 0.443 777 K N -0.051 120.345 120.400 -0.007 0.000 2.057 777 K HA -0.036 4.106 4.320 -0.296 0.000 0.206 777 K C 1.655 178.239 176.600 -0.027 0.000 1.050 777 K CA 1.289 57.481 56.287 -0.158 0.000 0.935 777 K CB -0.343 31.825 32.500 -0.554 0.000 0.715 777 K HN 0.353 nan 8.250 nan 0.000 0.439 778 I N 0.312 120.949 120.570 0.111 0.000 2.179 778 I HA -0.236 3.756 4.170 -0.296 0.000 0.242 778 I C 2.114 178.361 176.117 0.217 0.000 1.088 778 I CA 1.482 62.908 61.300 0.211 0.000 1.357 778 I CB -1.013 37.084 38.000 0.162 0.000 1.051 778 I HN 0.095 nan 8.210 nan 0.000 0.409 779 F N 1.351 121.352 119.950 0.085 0.000 2.134 779 F HA -0.266 4.086 4.527 -0.292 0.000 0.299 779 F C 2.430 178.258 175.800 0.046 0.000 1.097 779 F CA 1.952 59.998 58.000 0.078 0.000 1.264 779 F CB -0.345 38.702 39.000 0.077 0.000 1.001 779 F HN 0.150 nan 8.300 nan 0.000 0.479 780 D N 0.526 121.045 120.400 0.198 0.000 2.104 780 D HA -0.208 4.254 4.640 -0.296 0.000 0.194 780 D C 2.086 178.413 176.300 0.045 0.000 0.994 780 D CA 1.673 55.727 54.000 0.090 0.000 0.830 780 D CB -0.230 40.590 40.800 0.034 0.000 0.959 780 D HN 0.282 nan 8.370 nan 0.000 0.452 781 I N -0.234 120.364 120.570 0.047 0.000 2.252 781 I HA -0.265 3.727 4.170 -0.296 0.000 0.245 781 I C 2.468 178.550 176.117 -0.058 0.000 1.102 781 I CA 0.493 61.794 61.300 0.002 0.000 1.385 781 I CB -0.220 37.820 38.000 0.066 0.000 1.064 781 I HN 0.248 nan 8.210 nan 0.000 0.414 782 C N 0.686 119.970 119.300 -0.026 0.000 2.432 782 C HA -0.142 4.141 4.460 -0.296 0.000 0.277 782 C C 2.689 177.630 174.990 -0.081 0.000 1.249 782 C CA 0.634 59.598 59.018 -0.090 0.000 1.725 782 C CB -0.978 26.690 27.740 -0.119 0.000 2.028 782 C HN 0.450 nan 8.230 nan 0.000 0.477 783 L N 0.529 121.728 121.223 -0.040 0.000 2.353 783 L HA -0.127 4.035 4.340 -0.296 0.000 0.220 783 L C 1.647 178.502 176.870 -0.024 0.000 1.133 783 L CA 1.174 56.004 54.840 -0.017 0.000 0.798 783 L CB -0.535 41.545 42.059 0.036 0.000 0.922 783 L HN 0.341 nan 8.230 nan 0.000 0.445 784 D N -0.787 119.592 120.400 -0.034 0.000 2.355 784 D HA -0.022 4.440 4.640 -0.296 0.000 0.218 784 D C 0.561 176.829 176.300 -0.052 0.000 1.004 784 D CA 0.483 54.461 54.000 -0.037 0.000 0.880 784 D CB -0.018 40.761 40.800 -0.036 0.000 0.911 784 D HN 0.090 nan 8.370 nan 0.000 0.528 785 N N 0.933 119.592 118.700 -0.069 0.000 2.511 785 N HA 0.103 4.665 4.740 -0.296 0.000 0.249 785 N C -1.989 173.485 175.510 -0.058 0.000 0.971 785 N CA -1.710 51.297 53.050 -0.071 0.000 0.938 785 N CB 2.195 40.618 38.487 -0.106 0.000 1.131 785 N HN -0.165 nan 8.380 nan 0.000 0.505 786 P HA -0.088 nan 4.420 nan 0.000 0.226 786 P C 0.757 178.032 177.300 -0.042 0.000 1.146 786 P CA 0.607 63.685 63.100 -0.037 0.000 0.773 786 P CB 0.351 32.036 31.700 -0.024 0.000 0.772 787 A N -0.064 122.731 122.820 -0.040 0.000 2.067 787 A HA 0.062 4.205 4.320 -0.296 0.000 0.217 787 A C 1.241 178.769 177.584 -0.094 0.000 1.156 787 A CA 0.341 52.354 52.037 -0.039 0.000 0.683 787 A CB -0.770 18.230 19.000 0.001 0.000 0.808 787 A HN 0.086 nan 8.150 nan 0.000 0.455 788 V N 1.945 121.796 119.914 -0.104 0.000 2.446 788 V HA 0.062 4.004 4.120 -0.296 0.000 0.276 788 V C 0.785 176.762 176.094 -0.195 0.000 1.030 788 V CA 0.088 62.294 62.300 -0.157 0.000 1.033 788 V CB 0.794 32.547 31.823 -0.116 0.000 0.993 788 V HN 0.357 nan 8.190 nan 0.000 0.477 789 K N 3.360 123.538 120.400 -0.369 0.000 2.352 789 K HA 0.500 4.642 4.320 -0.296 0.000 0.194 789 K C 0.402 176.956 176.600 -0.077 0.000 1.038 789 K CA 0.642 56.769 56.287 -0.266 0.000 1.023 789 K CB 0.953 33.214 32.500 -0.399 0.000 0.840 789 K HN 0.724 nan 8.250 nan 0.000 0.519 790 A N 0.748 123.489 122.820 -0.130 0.000 2.605 790 A HA 0.691 4.834 4.320 -0.296 0.000 0.294 790 A C -1.536 176.090 177.584 0.070 0.000 1.062 790 A CA -0.711 51.396 52.037 0.115 0.000 0.682 790 A CB 1.060 20.246 19.000 0.310 0.000 1.278 790 A HN 0.067 nan 8.150 nan 0.000 0.410 791 I N 1.213 121.845 120.570 0.102 0.000 2.478 791 I HA 0.410 4.403 4.170 -0.296 0.000 0.287 791 I C -0.483 175.741 176.117 0.179 0.000 1.042 791 I CA -0.189 61.126 61.300 0.025 0.000 1.067 791 I CB 2.137 39.995 38.000 -0.237 0.000 1.233 791 I HN 0.736 nan 8.210 nan 0.000 0.431 792 Q N 4.632 124.511 119.800 0.132 0.000 2.394 792 Q HA 0.602 4.764 4.340 -0.296 0.000 0.273 792 Q C -1.500 174.584 176.000 0.140 0.000 1.089 792 Q CA -0.798 55.135 55.803 0.216 0.000 0.812 792 Q CB 3.270 32.125 28.738 0.195 0.000 1.353 792 Q HN 0.372 nan 8.270 nan 0.000 0.438 793 F N 0.188 120.262 119.950 0.206 0.000 2.432 793 F HA 0.265 4.623 4.527 -0.283 0.000 0.329 793 F C -0.010 175.987 175.800 0.329 0.000 1.076 793 F CA -0.494 57.669 58.000 0.272 0.000 1.018 793 F CB 1.022 40.201 39.000 0.298 0.000 1.201 793 F HN 0.513 nan 8.300 nan 0.000 0.489 794 W N 4.397 125.850 121.300 0.256 0.000 1.395 794 W HA 0.423 4.898 4.660 -0.309 0.000 0.451 794 W C 0.197 176.872 176.519 0.260 0.000 0.619 794 W CA 0.333 57.771 57.345 0.155 0.000 2.212 794 W CB -0.377 29.168 29.460 0.141 0.000 1.537 794 W HN 0.738 nan 8.180 nan 0.000 0.275 795 G N 1.717 110.638 108.800 0.202 0.000 2.373 795 G HA2 -0.212 3.570 3.960 -0.296 0.000 0.634 795 G HA3 -0.212 3.570 3.960 -0.296 0.000 0.634 795 G C -0.799 174.333 174.900 0.387 0.000 1.267 795 G CA -0.209 45.020 45.100 0.215 0.000 1.008 795 G HN 0.571 nan 8.290 nan 0.000 0.497 796 F N -2.769 117.320 119.950 0.232 0.000 2.897 796 F HA 0.549 4.892 4.527 -0.307 0.000 0.377 796 F C 0.444 176.405 175.800 0.268 0.000 0.917 796 F CA 0.737 58.879 58.000 0.237 0.000 1.079 796 F CB 0.600 39.735 39.000 0.225 0.000 1.068 796 F HN 0.902 nan 8.300 nan 0.000 0.581 797 T N 0.749 115.128 114.554 -0.292 0.000 2.829 797 T HA 0.283 4.455 4.350 -0.296 0.000 0.280 797 T C 0.326 174.949 174.700 -0.127 0.000 0.999 797 T CA -0.341 61.650 62.100 -0.182 0.000 0.983 797 T CB 1.180 69.731 68.868 -0.528 0.000 0.968 797 T HN 0.107 nan 8.240 nan 0.000 0.446 798 D N 2.672 123.030 120.400 -0.070 0.000 2.354 798 D HA -0.069 4.394 4.640 -0.296 0.000 0.216 798 D C 1.712 177.932 176.300 -0.133 0.000 0.970 798 D CA 0.814 54.790 54.000 -0.040 0.000 0.905 798 D CB 0.202 40.992 40.800 -0.018 0.000 0.903 798 D HN 0.654 nan 8.370 nan 0.000 0.508 799 K N -0.301 119.909 120.400 -0.318 0.000 2.148 799 K HA -0.132 4.010 4.320 -0.296 0.000 0.204 799 K C -0.234 176.028 176.600 -0.562 0.000 1.050 799 K CA 0.825 56.792 56.287 -0.532 0.000 0.942 799 K CB 0.166 32.148 32.500 -0.862 0.000 0.724 799 K HN 0.069 nan 8.250 nan 0.000 0.446 800 Y N -0.080 120.182 120.300 -0.063 0.000 2.646 800 Y HA 0.361 4.732 4.550 -0.298 0.000 0.334 800 Y C -0.713 175.215 175.900 0.046 0.000 1.004 800 Y CA -0.853 57.241 58.100 -0.010 0.000 1.301 800 Y CB 1.633 40.084 38.460 -0.016 0.000 1.093 800 Y HN -0.163 nan 8.280 nan 0.000 0.530 801 S N 2.888 118.734 115.700 0.243 0.000 2.546 801 S HA 0.299 4.591 4.470 -0.296 0.000 0.272 801 S C 0.089 174.915 174.600 0.377 0.000 1.140 801 S CA -0.769 57.624 58.200 0.321 0.000 0.920 801 S CB 0.714 64.081 63.200 0.278 0.000 1.083 801 S HN 0.690 nan 8.310 nan 0.000 0.476 802 W N 5.015 126.448 121.300 0.222 0.000 2.800 802 W HA 0.116 4.633 4.660 -0.238 0.000 0.249 802 W C 0.791 177.454 176.519 0.240 0.000 1.294 802 W CA 0.640 58.113 57.345 0.214 0.000 1.402 802 W CB -1.706 27.898 29.460 0.240 0.000 1.126 802 W HN 0.425 nan 8.180 nan 0.000 0.652 803 V N 3.263 123.060 119.914 -0.196 0.000 2.255 803 V HA -0.272 3.670 4.120 -0.296 0.000 0.247 803 V C -0.020 176.076 176.094 0.003 0.000 1.051 803 V CA 2.788 64.972 62.300 -0.194 0.000 1.018 803 V CB -2.124 29.763 31.823 0.107 0.000 0.641 803 V HN -0.030 nan 8.190 nan 0.000 0.445 804 P HA -0.142 nan 4.420 nan 0.000 0.216 804 P C 1.601 178.917 177.300 0.027 0.000 1.153 804 P CA 1.964 65.103 63.100 0.066 0.000 0.858 804 P CB -0.304 31.434 31.700 0.062 0.000 0.789 805 G N -2.546 106.266 108.800 0.019 0.000 2.511 805 G HA2 -0.196 3.586 3.960 -0.296 0.000 0.217 805 G HA3 -0.196 3.586 3.960 -0.296 0.000 0.217 805 G C 1.184 176.049 174.900 -0.057 0.000 1.133 805 G CA 0.098 45.203 45.100 0.010 0.000 0.792 805 G HN 0.213 nan 8.290 nan 0.000 0.539 806 F N -0.024 119.700 119.950 -0.376 0.000 2.383 806 F HA 0.451 4.814 4.527 -0.275 0.000 0.287 806 F C 0.100 175.462 175.800 -0.731 0.000 1.069 806 F CA -0.641 56.961 58.000 -0.664 0.000 1.402 806 F CB 0.546 38.801 39.000 -1.240 0.000 1.116 806 F HN -0.051 nan 8.300 nan 0.000 0.549 807 F N 2.912 122.730 119.950 -0.221 0.000 2.300 807 F HA 0.282 4.625 4.527 -0.308 0.000 0.364 807 F C 0.336 176.100 175.800 -0.061 0.000 1.090 807 F CA -1.111 56.765 58.000 -0.207 0.000 1.200 807 F CB -0.105 38.769 39.000 -0.211 0.000 1.493 807 F HN -0.314 nan 8.300 nan 0.000 0.518 808 K N 1.777 122.197 120.400 0.034 0.000 2.491 808 K HA 0.118 4.260 4.320 -0.296 0.000 0.279 808 K C 1.176 177.891 176.600 0.191 0.000 1.026 808 K CA 1.329 57.656 56.287 0.066 0.000 1.070 808 K CB 0.248 32.746 32.500 -0.004 0.000 0.887 808 K HN 0.913 nan 8.250 nan 0.000 0.481 809 G N 3.183 112.060 108.800 0.128 0.000 2.199 809 G HA2 -0.281 3.501 3.960 -0.296 0.000 0.254 809 G HA3 -0.281 3.501 3.960 -0.296 0.000 0.254 809 G C -0.435 174.438 174.900 -0.045 0.000 0.982 809 G CA 0.388 45.522 45.100 0.055 0.000 0.632 809 G HN 0.584 nan 8.290 nan 0.000 0.529 810 Y N -0.064 120.236 120.300 -0.001 0.000 2.621 810 Y HA 0.725 5.099 4.550 -0.294 0.000 0.334 810 Y C 0.971 176.873 175.900 0.003 0.000 1.074 810 Y CA 0.228 58.317 58.100 -0.017 0.000 1.149 810 Y CB 2.007 40.459 38.460 -0.015 0.000 1.302 810 Y HN 0.696 nan 8.280 nan 0.000 0.501 811 G N -0.527 108.364 108.800 0.152 0.000 2.392 811 G HA2 0.197 3.980 3.960 -0.296 0.000 0.260 811 G HA3 0.197 3.980 3.960 -0.296 0.000 0.260 811 G C -1.219 173.737 174.900 0.093 0.000 1.226 811 G CA -0.948 44.218 45.100 0.111 0.000 0.913 811 G HN 0.446 nan 8.290 nan 0.000 0.483 812 K N -0.568 119.877 120.400 0.075 0.000 3.356 812 K HA -0.191 3.951 4.320 -0.296 0.000 0.270 812 K C 1.134 177.804 176.600 0.116 0.000 0.901 812 K CA 0.599 56.930 56.287 0.073 0.000 0.688 812 K CB -1.200 31.326 32.500 0.042 0.000 1.460 812 K HN 1.131 nan 8.250 nan 0.000 0.458 813 A N 0.165 123.084 122.820 0.166 0.000 2.308 813 A HA 0.238 4.381 4.320 -0.296 0.000 0.217 813 A C 0.678 178.431 177.584 0.281 0.000 1.216 813 A CA 0.086 52.258 52.037 0.225 0.000 0.864 813 A CB 0.308 19.463 19.000 0.257 0.000 0.902 813 A HN 0.296 nan 8.150 nan 0.000 0.499 814 L N -1.936 119.424 121.223 0.229 0.000 2.391 814 L HA 0.409 4.571 4.340 -0.296 0.000 0.266 814 L C 1.359 178.291 176.870 0.103 0.000 1.035 814 L CA -0.844 54.135 54.840 0.231 0.000 0.877 814 L CB 0.515 42.725 42.059 0.251 0.000 1.504 814 L HN 0.125 nan 8.230 nan 0.000 0.503 815 L N -0.689 120.557 121.223 0.038 0.000 2.109 815 L HA 0.033 4.195 4.340 -0.296 0.000 0.207 815 L C -0.179 176.530 176.870 -0.267 0.000 1.086 815 L CA 1.192 55.956 54.840 -0.126 0.000 0.760 815 L CB -0.044 41.941 42.059 -0.124 0.000 0.910 815 L HN 0.232 nan 8.230 nan 0.000 0.437 816 F N -0.345 119.610 119.950 0.008 0.000 2.538 816 F HA 0.280 4.626 4.527 -0.302 0.000 0.325 816 F C 0.341 176.099 175.800 -0.071 0.000 1.066 816 F CA -1.905 56.071 58.000 -0.041 0.000 0.946 816 F CB 0.855 39.866 39.000 0.018 0.000 1.199 816 F HN -0.077 nan 8.300 nan 0.000 0.473 817 D N -0.052 120.402 120.400 0.091 0.000 2.440 817 D HA 0.134 4.596 4.640 -0.296 0.000 0.269 817 D C 0.636 176.863 176.300 -0.122 0.000 1.249 817 D CA -0.278 53.718 54.000 -0.005 0.000 1.055 817 D CB 0.375 41.176 40.800 0.001 0.000 1.104 817 D HN 0.454 nan 8.370 nan 0.000 0.561 818 E N -1.221 118.888 120.200 -0.151 0.000 2.333 818 E HA -0.106 4.066 4.350 -0.296 0.000 0.198 818 E C 0.553 176.982 176.600 -0.285 0.000 1.007 818 E CA 0.995 57.239 56.400 -0.260 0.000 0.845 818 E CB -0.549 29.048 29.700 -0.172 0.000 0.766 818 E HN 0.489 nan 8.360 nan 0.000 0.507 819 N N -0.690 117.930 118.700 -0.133 0.000 2.235 819 N HA 0.086 4.648 4.740 -0.296 0.000 0.209 819 N C -0.760 174.843 175.510 0.156 0.000 1.122 819 N CA -0.142 52.915 53.050 0.010 0.000 0.845 819 N CB 0.243 38.758 38.487 0.047 0.000 1.004 819 N HN 0.037 nan 8.380 nan 0.000 0.499 820 Y N -0.903 119.432 120.300 0.058 0.000 4.272 820 Y HA -0.295 4.076 4.550 -0.299 0.000 0.232 820 Y C -0.465 175.548 175.900 0.188 0.000 1.149 820 Y CA 0.068 58.213 58.100 0.076 0.000 1.961 820 Y CB -2.708 35.737 38.460 -0.025 0.000 1.611 820 Y HN 0.248 nan 8.280 nan 0.000 0.682 821 N N 2.472 121.325 118.700 0.255 0.000 2.455 821 N HA 0.277 4.839 4.740 -0.296 0.000 0.280 821 N C -2.497 173.072 175.510 0.099 0.000 1.055 821 N CA -1.755 51.404 53.050 0.181 0.000 0.961 821 N CB 0.921 39.468 38.487 0.100 0.000 1.121 821 N HN -0.095 nan 8.380 nan 0.000 0.476 822 P HA 0.009 nan 4.420 nan 0.000 0.268 822 P C -0.960 176.192 177.300 -0.247 0.000 1.204 822 P CA 0.328 63.041 63.100 -0.646 0.000 0.768 822 P CB 1.058 32.129 31.700 -1.048 0.000 0.842 823 K N 3.888 124.129 120.400 -0.265 0.000 2.132 823 K HA 0.319 4.462 4.320 -0.296 0.000 0.241 823 K C -1.609 175.041 176.600 0.082 0.000 1.000 823 K CA -1.949 54.316 56.287 -0.035 0.000 0.911 823 K CB 0.015 32.492 32.500 -0.039 0.000 1.093 823 K HN 0.124 nan 8.250 nan 0.000 0.460 824 P HA -0.256 nan 4.420 nan 0.000 0.216 824 P C 1.211 178.586 177.300 0.126 0.000 1.154 824 P CA 1.323 64.526 63.100 0.173 0.000 0.865 824 P CB -0.112 31.641 31.700 0.088 0.000 0.789 825 C N -2.888 116.446 119.300 0.057 0.000 2.422 825 C HA -0.149 4.133 4.460 -0.296 0.000 0.279 825 C C 2.590 177.536 174.990 -0.074 0.000 1.305 825 C CA 0.150 59.178 59.018 0.018 0.000 1.757 825 C CB -2.380 25.392 27.740 0.052 0.000 1.962 825 C HN 0.201 nan 8.230 nan 0.000 0.499 826 Y N 1.165 121.293 120.300 -0.287 0.000 2.145 826 Y HA -0.147 4.223 4.550 -0.300 0.000 0.286 826 Y C 2.445 178.101 175.900 -0.407 0.000 1.145 826 Y CA 1.994 59.809 58.100 -0.475 0.000 1.148 826 Y CB -0.693 37.289 38.460 -0.797 0.000 0.981 826 Y HN 0.366 nan 8.280 nan 0.000 0.507 827 Y N -0.353 119.893 120.300 -0.091 0.000 2.242 827 Y HA -0.151 4.223 4.550 -0.293 0.000 0.291 827 Y C 2.666 178.454 175.900 -0.187 0.000 1.137 827 Y CA 0.999 59.013 58.100 -0.143 0.000 1.181 827 Y CB -0.840 37.607 38.460 -0.022 0.000 0.989 827 Y HN 0.239 nan 8.280 nan 0.000 0.527 828 A N 0.469 123.291 122.820 0.003 0.000 1.883 828 A HA -0.187 3.955 4.320 -0.296 0.000 0.217 828 A C 2.190 179.683 177.584 -0.151 0.000 1.186 828 A CA 1.877 53.885 52.037 -0.047 0.000 0.624 828 A CB -1.056 17.932 19.000 -0.020 0.000 0.822 828 A HN 0.492 nan 8.150 nan 0.000 0.444 829 I N -0.686 119.710 120.570 -0.289 0.000 2.179 829 I HA -0.262 3.730 4.170 -0.296 0.000 0.242 829 I C 2.549 178.422 176.117 -0.406 0.000 1.088 829 I CA 1.853 62.850 61.300 -0.504 0.000 1.357 829 I CB -0.265 37.253 38.000 -0.804 0.000 1.051 829 I HN 0.367 nan 8.210 nan 0.000 0.409 830 K N 0.858 121.006 120.400 -0.420 0.000 2.063 830 K HA -0.284 3.858 4.320 -0.296 0.000 0.208 830 K C 2.109 178.612 176.600 -0.162 0.000 1.048 830 K CA 1.891 57.983 56.287 -0.324 0.000 0.928 830 K CB -0.024 32.227 32.500 -0.414 0.000 0.713 830 K HN 0.067 nan 8.250 nan 0.000 0.442 831 E N 0.349 120.478 120.200 -0.117 0.000 2.110 831 E HA -0.121 4.051 4.350 -0.296 0.000 0.193 831 E C 1.742 178.315 176.600 -0.045 0.000 0.988 831 E CA 1.095 57.461 56.400 -0.057 0.000 0.804 831 E CB -0.102 29.579 29.700 -0.031 0.000 0.745 831 E HN 0.148 nan 8.360 nan 0.000 0.458 832 V N 0.548 120.429 119.914 -0.055 0.000 2.358 832 V HA -0.237 3.706 4.120 -0.296 0.000 0.246 832 V C 2.439 178.542 176.094 0.015 0.000 1.047 832 V CA 1.635 63.930 62.300 -0.009 0.000 1.035 832 V CB -0.461 31.373 31.823 0.019 0.000 0.658 832 V HN 0.290 nan 8.190 nan 0.000 0.452 833 L N -0.368 120.855 121.223 -0.000 0.000 2.017 833 L HA -0.204 3.958 4.340 -0.296 0.000 0.208 833 L C 2.582 179.457 176.870 0.007 0.000 1.073 833 L CA 1.782 56.641 54.840 0.030 0.000 0.745 833 L CB -0.664 41.405 42.059 0.017 0.000 0.894 833 L HN 0.378 nan 8.230 nan 0.000 0.432 834 E N 0.049 120.239 120.200 -0.017 0.000 2.110 834 E HA -0.276 3.896 4.350 -0.296 0.000 0.193 834 E C 2.134 178.730 176.600 -0.006 0.000 0.988 834 E CA 1.147 57.539 56.400 -0.014 0.000 0.804 834 E CB -0.053 29.634 29.700 -0.021 0.000 0.745 834 E HN 0.348 nan 8.360 nan 0.000 0.458 835 K N 1.093 121.491 120.400 -0.004 0.000 2.057 835 K HA -0.158 3.984 4.320 -0.296 0.000 0.207 835 K C 1.944 178.547 176.600 0.005 0.000 1.049 835 K CA 1.045 57.331 56.287 -0.000 0.000 0.931 835 K CB 0.223 32.723 32.500 0.000 0.000 0.714 835 K HN -0.132 nan 8.250 nan 0.000 0.440 836 K N 0.784 121.191 120.400 0.013 0.000 2.057 836 K HA -0.097 4.046 4.320 -0.296 0.000 0.206 836 K C 2.118 178.722 176.600 0.007 0.000 1.050 836 K CA 1.209 57.505 56.287 0.015 0.000 0.935 836 K CB -0.285 32.232 32.500 0.029 0.000 0.715 836 K HN 0.296 nan 8.250 nan 0.000 0.439 837 I N 0.879 121.452 120.570 0.006 0.000 2.226 837 I HA -0.257 3.735 4.170 -0.296 0.000 0.245 837 I C 2.427 178.543 176.117 -0.002 0.000 1.100 837 I CA 1.165 62.465 61.300 0.001 0.000 1.374 837 I CB -0.189 37.810 38.000 -0.002 0.000 1.057 837 I HN 0.126 nan 8.210 nan 0.000 0.413 838 E N 1.402 121.600 120.200 -0.002 0.000 2.072 838 E HA -0.216 3.956 4.350 -0.296 0.000 0.191 838 E C 1.911 178.509 176.600 -0.003 0.000 0.985 838 E CA 1.378 57.777 56.400 -0.003 0.000 0.801 838 E CB -0.057 29.641 29.700 -0.003 0.000 0.750 838 E HN 0.430 nan 8.360 nan 0.000 0.452 839 E N -0.140 120.059 120.200 -0.002 0.000 2.409 839 E HA -0.073 4.099 4.350 -0.296 0.000 0.198 839 E C 0.523 177.121 176.600 -0.003 0.000 1.024 839 E CA 0.357 56.756 56.400 -0.002 0.000 0.861 839 E CB 0.134 29.834 29.700 -0.001 0.000 0.788 839 E HN 0.130 nan 8.360 nan 0.000 0.521 840 R N 0.000 120.498 120.500 -0.003 0.000 2.786 840 R HA 0.000 4.162 4.340 -0.296 0.000 0.208 840 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 840 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 840 R HN 0.000 nan 8.270 nan 0.000 0.535