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 2fjm_1_A DATA FIRST_RESID 497 DATA SEQUENCE KLEFMEMEKE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY DATA SEQUENCE RDVSPFDHSR IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW DATA SEQUENCE EMVWEQKSRG VVMLNRVMEX XXXKCAQYWP QKEEKEMIFE DTNLKLTLIS DATA SEQUENCE EDIKSYYTVR QLELENLTTQ ETREILHFHY TTWPDFGVPE SPASFLNFLF DATA SEQUENCE KVRESGSLSP EHGPVVVHCS AGIGRSGTFC LADTCLLLMD KRKDPSSVDI DATA SEQUENCE KKVLLEMRKF RMGLIQTADQ LRFSYLAVIE GAKFIMGDS 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 497 K HA 0.000 nan 4.320 nan 0.000 0.191 497 K C 0.000 176.613 176.600 0.021 0.000 0.988 497 K CA 0.000 56.295 56.287 0.013 0.000 0.838 497 K CB 0.000 32.501 32.500 0.001 0.000 1.064 498 L N 2.260 123.506 121.223 0.038 0.000 2.574 498 L HA 0.347 4.690 4.340 0.006 0.000 0.281 498 L C 1.172 178.063 176.870 0.035 0.000 1.212 498 L CA 0.997 55.879 54.840 0.070 0.000 1.082 498 L CB -0.901 41.204 42.059 0.077 0.000 1.362 498 L HN 1.021 nan 8.230 nan 0.000 0.451 499 E N 1.039 121.220 120.200 -0.033 0.000 2.285 499 E HA -0.109 4.244 4.350 0.006 0.000 0.194 499 E C 1.324 177.833 176.600 -0.153 0.000 0.997 499 E CA 0.815 57.138 56.400 -0.129 0.000 0.845 499 E CB 0.093 29.650 29.700 -0.239 0.000 0.782 499 E HN 0.878 nan 8.360 nan 0.000 0.491 500 F N 0.214 120.170 119.950 0.010 0.000 2.293 500 F HA -0.146 4.384 4.527 0.005 0.000 0.300 500 F C 2.731 178.527 175.800 -0.006 0.000 1.086 500 F CA 1.555 59.554 58.000 -0.001 0.000 1.375 500 F CB -0.633 38.358 39.000 -0.015 0.000 1.045 500 F HN 0.124 nan 8.300 nan 0.000 0.516 501 M N -0.537 119.158 119.600 0.158 0.000 2.229 501 M HA -0.109 4.374 4.480 0.006 0.000 0.264 501 M C 2.003 178.346 176.300 0.072 0.000 1.063 501 M CA 1.863 57.220 55.300 0.094 0.000 1.114 501 M CB -1.072 31.569 32.600 0.069 0.000 1.387 501 M HN 0.069 nan 8.290 nan 0.000 0.420 502 E N 0.558 120.792 120.200 0.057 0.000 2.112 502 E HA -0.100 4.253 4.350 0.006 0.000 0.190 502 E C 2.100 178.746 176.600 0.078 0.000 0.979 502 E CA 1.898 58.328 56.400 0.050 0.000 0.814 502 E CB -0.468 29.245 29.700 0.022 0.000 0.762 502 E HN 0.999 nan 8.360 nan 0.000 0.460 503 M N 0.183 119.839 119.600 0.093 0.000 2.514 503 M HA 0.095 4.579 4.480 0.006 0.000 0.258 503 M C 1.842 178.236 176.300 0.157 0.000 1.119 503 M CA 1.173 56.567 55.300 0.155 0.000 1.111 503 M CB -0.192 32.511 32.600 0.173 0.000 1.390 503 M HN -0.090 nan 8.290 nan 0.000 0.475 504 E N 0.881 121.142 120.200 0.102 0.000 2.299 504 E HA -0.086 4.267 4.350 0.006 0.000 0.193 504 E C 1.976 178.656 176.600 0.133 0.000 0.998 504 E CA 0.314 56.751 56.400 0.062 0.000 0.851 504 E CB -0.261 29.432 29.700 -0.012 0.000 0.795 504 E HN 0.490 nan 8.360 nan 0.000 0.492 505 K N 1.717 122.188 120.400 0.117 0.000 2.097 505 K HA -0.192 4.131 4.320 0.006 0.000 0.205 505 K C 1.958 178.632 176.600 0.123 0.000 1.050 505 K CA 1.793 58.142 56.287 0.104 0.000 0.938 505 K CB 0.103 32.647 32.500 0.073 0.000 0.718 505 K HN 0.423 nan 8.250 nan 0.000 0.442 506 E N -1.085 119.204 120.200 0.149 0.000 2.318 506 E HA -0.093 4.261 4.350 0.006 0.000 0.193 506 E C 1.935 178.643 176.600 0.180 0.000 0.998 506 E CA 0.221 56.700 56.400 0.131 0.000 0.859 506 E CB -0.557 29.213 29.700 0.116 0.000 0.812 506 E HN 0.240 nan 8.360 nan 0.000 0.492 507 F N 2.026 122.064 119.950 0.147 0.000 2.134 507 F HA -0.088 4.443 4.527 0.005 0.000 0.299 507 F C 1.936 177.835 175.800 0.165 0.000 1.097 507 F CA 1.822 59.953 58.000 0.218 0.000 1.264 507 F CB 0.150 39.211 39.000 0.101 0.000 1.001 507 F HN -0.037 nan 8.300 nan 0.000 0.479 508 E N -0.248 120.174 120.200 0.370 0.000 2.110 508 E HA -0.267 4.086 4.350 0.006 0.000 0.193 508 E C 2.158 178.810 176.600 0.087 0.000 0.988 508 E CA 1.445 57.985 56.400 0.232 0.000 0.804 508 E CB -0.205 29.601 29.700 0.176 0.000 0.745 508 E HN 0.604 nan 8.360 nan 0.000 0.458 509 Q N 0.236 120.062 119.800 0.043 0.000 2.084 509 Q HA -0.148 4.196 4.340 0.006 0.000 0.202 509 Q C 2.236 178.165 176.000 -0.117 0.000 0.978 509 Q CA 1.145 56.933 55.803 -0.025 0.000 0.844 509 Q CB -0.053 28.671 28.738 -0.023 0.000 0.898 509 Q HN 0.344 nan 8.270 nan 0.000 0.426 510 I N 0.680 121.109 120.570 -0.235 0.000 2.226 510 I HA -0.263 3.910 4.170 0.006 0.000 0.245 510 I C 1.671 177.543 176.117 -0.408 0.000 1.100 510 I CA 0.926 61.919 61.300 -0.512 0.000 1.374 510 I CB -0.266 37.101 38.000 -1.055 0.000 1.057 510 I HN 0.130 nan 8.210 nan 0.000 0.413 511 D N 1.053 121.354 120.400 -0.165 0.000 2.104 511 D HA -0.205 4.438 4.640 0.006 0.000 0.194 511 D C 2.162 178.483 176.300 0.034 0.000 0.994 511 D CA 1.155 55.198 54.000 0.071 0.000 0.830 511 D CB -0.194 40.706 40.800 0.167 0.000 0.959 511 D HN 0.094 nan 8.370 nan 0.000 0.452 512 K N 0.708 121.113 120.400 0.008 0.000 2.057 512 K HA -0.080 4.243 4.320 0.006 0.000 0.206 512 K C 1.881 178.473 176.600 -0.012 0.000 1.050 512 K CA 1.333 57.626 56.287 0.010 0.000 0.935 512 K CB -0.208 32.299 32.500 0.012 0.000 0.715 512 K HN 0.193 nan 8.250 nan 0.000 0.439 513 S N -0.811 114.859 115.700 -0.051 0.000 2.562 513 S HA 0.078 4.552 4.470 0.006 0.000 0.221 513 S C 1.105 175.673 174.600 -0.054 0.000 0.975 513 S CA 0.651 58.817 58.200 -0.057 0.000 0.918 513 S CB -0.194 62.956 63.200 -0.083 0.000 0.772 513 S HN 0.445 nan 8.310 nan 0.000 0.531 514 G N 0.845 109.619 108.800 -0.044 0.000 2.295 514 G HA2 -0.244 3.720 3.960 0.006 0.000 0.287 514 G HA3 -0.244 3.720 3.960 0.006 0.000 0.287 514 G C 0.427 175.307 174.900 -0.034 0.000 1.055 514 G CA 0.365 45.464 45.100 -0.002 0.000 0.922 514 G HN 0.601 nan 8.290 nan 0.000 0.503 515 S N -1.539 114.063 115.700 -0.162 0.000 2.556 515 S HA 0.181 4.654 4.470 0.006 0.000 0.216 515 S C 1.707 176.197 174.600 -0.183 0.000 0.970 515 S CA 0.361 58.449 58.200 -0.188 0.000 0.912 515 S CB -0.101 62.944 63.200 -0.259 0.000 0.790 515 S HN 0.619 nan 8.310 nan 0.000 0.504 516 W N 2.405 123.692 121.300 -0.021 0.000 2.335 516 W HA -0.158 4.506 4.660 0.005 0.000 0.311 516 W C 2.643 179.200 176.519 0.063 0.000 1.213 516 W CA 0.964 58.308 57.345 -0.001 0.000 1.274 516 W CB -0.441 29.003 29.460 -0.028 0.000 1.148 516 W HN 0.314 nan 8.180 nan 0.000 0.498 517 A N 0.583 123.571 122.820 0.279 0.000 1.883 517 A HA -0.172 4.152 4.320 0.006 0.000 0.217 517 A C 2.050 179.751 177.584 0.194 0.000 1.186 517 A CA 2.687 54.865 52.037 0.235 0.000 0.624 517 A CB -1.422 17.674 19.000 0.159 0.000 0.822 517 A HN 0.234 nan 8.150 nan 0.000 0.444 518 A N -0.295 122.587 122.820 0.104 0.000 1.902 518 A HA -0.097 4.226 4.320 0.006 0.000 0.217 518 A C 2.140 179.759 177.584 0.059 0.000 1.181 518 A CA 1.601 53.669 52.037 0.052 0.000 0.623 518 A CB -0.625 18.376 19.000 0.001 0.000 0.818 518 A HN 0.511 nan 8.150 nan 0.000 0.443 519 I N -2.110 118.502 120.570 0.070 0.000 2.226 519 I HA -0.250 3.923 4.170 0.006 0.000 0.245 519 I C 2.466 178.681 176.117 0.164 0.000 1.100 519 I CA 1.678 63.022 61.300 0.073 0.000 1.374 519 I CB -0.357 37.655 38.000 0.021 0.000 1.057 519 I HN 0.542 nan 8.210 nan 0.000 0.413 520 Y N 1.619 122.000 120.300 0.134 0.000 2.200 520 Y HA -0.253 4.300 4.550 0.006 0.000 0.290 520 Y C 2.615 178.587 175.900 0.120 0.000 1.137 520 Y CA 1.460 59.642 58.100 0.138 0.000 1.163 520 Y CB -0.217 38.337 38.460 0.157 0.000 0.988 520 Y HN 0.132 nan 8.280 nan 0.000 0.518 521 Q N 0.159 119.954 119.800 -0.007 0.000 2.124 521 Q HA -0.207 4.137 4.340 0.006 0.000 0.202 521 Q C 1.879 177.885 176.000 0.010 0.000 0.977 521 Q CA 1.892 57.676 55.803 -0.032 0.000 0.850 521 Q CB -0.671 28.098 28.738 0.051 0.000 0.901 521 Q HN 0.662 nan 8.270 nan 0.000 0.429 522 D N 0.081 120.481 120.400 0.000 0.000 2.144 522 D HA -0.102 4.541 4.640 0.006 0.000 0.199 522 D C 1.834 178.134 176.300 -0.000 0.000 0.984 522 D CA 0.746 54.750 54.000 0.007 0.000 0.834 522 D CB -0.034 40.765 40.800 -0.001 0.000 0.955 522 D HN 0.196 nan 8.370 nan 0.000 0.465 523 I N 0.080 120.627 120.570 -0.039 0.000 2.142 523 I HA -0.228 3.945 4.170 0.006 0.000 0.240 523 I C 2.628 178.682 176.117 -0.105 0.000 1.078 523 I CA 0.788 62.057 61.300 -0.050 0.000 1.343 523 I CB -0.283 37.710 38.000 -0.012 0.000 1.046 523 I HN 0.009 nan 8.210 nan 0.000 0.405 524 R N 0.199 120.552 120.500 -0.245 0.000 2.113 524 R HA -0.218 4.125 4.340 0.006 0.000 0.244 524 R C 2.118 178.272 176.300 -0.242 0.000 1.142 524 R CA 1.617 57.552 56.100 -0.276 0.000 0.953 524 R CB -1.023 29.057 30.300 -0.366 0.000 0.860 524 R HN 0.565 nan 8.270 nan 0.000 0.438 525 H N -0.077 118.930 119.070 -0.105 0.000 2.548 525 H HA 0.054 4.614 4.556 0.006 0.000 0.268 525 H C 1.309 176.605 175.328 -0.055 0.000 0.975 525 H CA 0.455 56.462 56.048 -0.068 0.000 1.195 525 H CB 0.509 30.235 29.762 -0.060 0.000 1.397 525 H HN 0.231 nan 8.280 nan 0.000 0.572 526 E N 0.602 120.812 120.200 0.017 0.000 2.452 526 E HA 0.136 4.490 4.350 0.006 0.000 0.197 526 E C 0.911 177.496 176.600 -0.025 0.000 1.022 526 E CA -0.151 56.247 56.400 -0.003 0.000 0.890 526 E CB 0.388 30.090 29.700 0.004 0.000 0.918 526 E HN 0.227 nan 8.360 nan 0.000 0.496 527 A N 2.152 124.949 122.820 -0.037 0.000 2.531 527 A HA 0.152 4.476 4.320 0.006 0.000 0.236 527 A C 0.837 178.390 177.584 -0.052 0.000 1.062 527 A CA 0.044 52.071 52.037 -0.017 0.000 0.760 527 A CB 0.122 19.121 19.000 -0.001 0.000 0.995 527 A HN 0.166 nan 8.150 nan 0.000 0.501 528 S N 1.081 116.749 115.700 -0.054 0.000 2.600 528 S HA 0.475 4.948 4.470 0.006 0.000 0.265 528 S C -0.457 173.963 174.600 -0.300 0.000 1.325 528 S CA -0.228 57.835 58.200 -0.229 0.000 1.002 528 S CB 1.093 64.156 63.200 -0.228 0.000 0.921 528 S HN 0.752 nan 8.310 nan 0.000 0.554 529 D N -0.442 119.578 120.400 -0.634 0.000 2.879 529 D HA 0.652 5.296 4.640 0.006 0.000 0.236 529 D C -1.606 174.076 176.300 -1.030 0.000 1.171 529 D CA -0.470 53.207 54.000 -0.538 0.000 0.868 529 D CB 1.034 41.696 40.800 -0.229 0.000 1.598 529 D HN 0.422 nan 8.370 nan 0.000 0.497 530 F N 1.485 121.113 119.950 -0.536 0.000 2.629 530 F HA 0.555 5.085 4.527 0.005 0.000 0.316 530 F C -1.905 173.849 175.800 -0.077 0.000 1.081 530 F CA -1.945 55.806 58.000 -0.414 0.000 0.954 530 F CB 1.344 39.949 39.000 -0.659 0.000 1.337 530 F HN 0.095 nan 8.300 nan 0.000 0.474 531 P HA 0.136 nan 4.420 nan 0.000 0.269 531 P C -0.677 176.787 177.300 0.274 0.000 1.209 531 P CA -0.092 63.125 63.100 0.196 0.000 0.776 531 P CB 0.396 32.183 31.700 0.145 0.000 0.876 532 C N 2.495 121.926 119.300 0.218 0.000 2.887 532 C HA 0.258 4.721 4.460 0.006 0.000 0.240 532 C C 1.883 176.937 174.990 0.107 0.000 1.872 532 C CA -0.319 58.818 59.018 0.198 0.000 1.626 532 C CB -1.168 26.690 27.740 0.197 0.000 3.115 532 C HN 0.705 nan 8.230 nan 0.000 0.488 533 R N 0.574 121.128 120.500 0.090 0.000 2.091 533 R HA -0.113 4.230 4.340 0.006 0.000 0.238 533 R C 1.918 178.219 176.300 0.003 0.000 1.136 533 R CA 1.525 57.652 56.100 0.044 0.000 0.959 533 R CB -0.154 30.174 30.300 0.046 0.000 0.856 533 R HN 0.477 nan 8.270 nan 0.000 0.437 534 V N 0.734 120.657 119.914 0.015 0.000 2.358 534 V HA -0.185 3.938 4.120 0.006 0.000 0.246 534 V C 2.424 178.369 176.094 -0.249 0.000 1.047 534 V CA 1.784 64.058 62.300 -0.043 0.000 1.035 534 V CB -0.700 31.162 31.823 0.064 0.000 0.658 534 V HN 0.392 nan 8.190 nan 0.000 0.452 535 A N -0.351 122.357 122.820 -0.187 0.000 1.978 535 A HA -0.193 4.130 4.320 0.006 0.000 0.220 535 A C 2.055 179.459 177.584 -0.300 0.000 1.170 535 A CA 1.602 53.414 52.037 -0.375 0.000 0.636 535 A CB -0.294 18.727 19.000 0.035 0.000 0.810 535 A HN 0.402 nan 8.150 nan 0.000 0.448 536 K N -0.346 119.967 120.400 -0.145 0.000 2.404 536 K HA 0.312 4.635 4.320 0.006 0.000 0.194 536 K C 0.047 176.591 176.600 -0.092 0.000 1.023 536 K CA -0.124 56.111 56.287 -0.087 0.000 1.094 536 K CB -0.346 32.139 32.500 -0.024 0.000 0.841 536 K HN 0.477 nan 8.250 nan 0.000 0.523 537 L N 2.217 123.360 121.223 -0.134 0.000 2.453 537 L HA 0.010 4.354 4.340 0.006 0.000 0.272 537 L C -1.076 175.735 176.870 -0.098 0.000 1.182 537 L CA -1.245 53.533 54.840 -0.103 0.000 0.858 537 L CB 0.102 42.096 42.059 -0.110 0.000 1.120 537 L HN -0.098 nan 8.230 nan 0.000 0.474 538 P HA -0.278 nan 4.420 nan 0.000 0.222 538 P C 1.198 178.471 177.300 -0.045 0.000 1.159 538 P CA 1.785 64.860 63.100 -0.042 0.000 0.920 538 P CB 0.019 31.703 31.700 -0.026 0.000 0.793 539 K N -1.733 118.638 120.400 -0.047 0.000 2.360 539 K HA -0.077 4.246 4.320 0.006 0.000 0.201 539 K C 1.180 177.752 176.600 -0.046 0.000 1.046 539 K CA 1.416 57.682 56.287 -0.034 0.000 0.945 539 K CB -0.590 31.896 32.500 -0.024 0.000 0.750 539 K HN 0.113 nan 8.250 nan 0.000 0.464 540 N N 1.160 119.794 118.700 -0.109 0.000 2.236 540 N HA 0.000 4.743 4.740 0.006 0.000 0.196 540 N C 1.005 176.451 175.510 -0.107 0.000 1.114 540 N CA 0.272 53.224 53.050 -0.163 0.000 0.859 540 N CB 0.592 38.776 38.487 -0.505 0.000 0.982 540 N HN 0.347 nan 8.380 nan 0.000 0.493 541 K N 2.046 122.406 120.400 -0.066 0.000 2.032 541 K HA -0.142 4.181 4.320 0.006 0.000 0.209 541 K C 1.286 177.885 176.600 -0.002 0.000 1.048 541 K CA 1.662 57.929 56.287 -0.033 0.000 0.927 541 K CB 0.056 32.543 32.500 -0.022 0.000 0.712 541 K HN 0.131 nan 8.250 nan 0.000 0.441 542 N N 0.383 119.091 118.700 0.012 0.000 2.521 542 N HA -0.108 4.636 4.740 0.006 0.000 0.188 542 N C 0.648 176.191 175.510 0.056 0.000 1.146 542 N CA 0.662 53.728 53.050 0.027 0.000 0.893 542 N CB -0.010 38.495 38.487 0.029 0.000 0.975 542 N HN 0.265 nan 8.380 nan 0.000 0.451 543 R N -0.700 119.854 120.500 0.089 0.000 2.362 543 R HA 0.228 4.571 4.340 0.006 0.000 0.227 543 R C -0.470 175.929 176.300 0.165 0.000 0.905 543 R CA -0.174 56.026 56.100 0.167 0.000 1.067 543 R CB 0.186 30.663 30.300 0.295 0.000 1.078 543 R HN 0.152 nan 8.270 nan 0.000 0.516 544 N N 0.912 119.672 118.700 0.099 0.000 2.392 544 N HA 0.117 4.860 4.740 0.006 0.000 0.283 544 N C 0.188 175.675 175.510 -0.037 0.000 1.003 544 N CA -0.184 52.907 53.050 0.069 0.000 0.892 544 N CB 2.089 40.624 38.487 0.080 0.000 1.193 544 N HN 0.012 nan 8.380 nan 0.000 0.487 545 R N 1.923 122.344 120.500 -0.131 0.000 2.092 545 R HA -0.015 4.328 4.340 0.006 0.000 0.231 545 R C -0.373 175.616 176.300 -0.518 0.000 1.119 545 R CA 1.441 57.306 56.100 -0.392 0.000 0.970 545 R CB 0.202 30.149 30.300 -0.587 0.000 0.864 545 R HN 0.482 nan 8.270 nan 0.000 0.440 546 Y N -0.901 119.417 120.300 0.029 0.000 2.425 546 Y HA 0.326 4.880 4.550 0.005 0.000 0.344 546 Y C 0.732 176.650 175.900 0.031 0.000 0.969 546 Y CA -1.206 56.913 58.100 0.031 0.000 1.052 546 Y CB 1.459 39.939 38.460 0.033 0.000 1.215 546 Y HN -0.197 nan 8.280 nan 0.000 0.451 547 R N 0.523 121.141 120.500 0.197 0.000 2.091 547 R HA -0.164 4.180 4.340 0.006 0.000 0.238 547 R C 0.016 176.376 176.300 0.100 0.000 1.136 547 R CA 2.283 58.450 56.100 0.113 0.000 0.959 547 R CB 0.129 30.483 30.300 0.090 0.000 0.856 547 R HN 0.790 nan 8.270 nan 0.000 0.437 548 D N -0.737 119.729 120.400 0.110 0.000 2.367 548 D HA 0.063 4.707 4.640 0.006 0.000 0.207 548 D C -0.241 176.103 176.300 0.072 0.000 1.034 548 D CA 0.246 54.291 54.000 0.076 0.000 0.861 548 D CB 0.661 41.494 40.800 0.055 0.000 0.943 548 D HN -0.053 nan 8.370 nan 0.000 0.515 549 V N 1.340 121.316 119.914 0.105 0.000 2.353 549 V HA 0.354 4.477 4.120 0.006 0.000 0.264 549 V C 0.139 176.277 176.094 0.072 0.000 1.049 549 V CA -0.111 62.236 62.300 0.079 0.000 0.896 549 V CB 0.967 32.862 31.823 0.120 0.000 1.025 549 V HN -0.088 nan 8.190 nan 0.000 0.475 550 S N 6.652 122.364 115.700 0.020 0.000 2.549 550 S HA 0.633 5.106 4.470 0.006 0.000 0.280 550 S C -2.812 171.750 174.600 -0.063 0.000 1.109 550 S CA -1.038 57.184 58.200 0.038 0.000 0.905 550 S CB 2.670 65.912 63.200 0.070 0.000 1.081 550 S HN 0.570 nan 8.310 nan 0.000 0.477 551 P HA 0.334 nan 4.420 nan 0.000 0.280 551 P C -0.834 176.467 177.300 0.002 0.000 1.244 551 P CA -0.464 62.580 63.100 -0.093 0.000 0.784 551 P CB 0.140 31.827 31.700 -0.022 0.000 0.913 552 F N 1.597 121.555 119.950 0.013 0.000 2.602 552 F HA -0.024 4.506 4.527 0.005 0.000 0.367 552 F C 1.887 177.654 175.800 -0.056 0.000 1.126 552 F CA 0.403 58.395 58.000 -0.012 0.000 1.321 552 F CB -0.523 38.395 39.000 -0.137 0.000 1.094 552 F HN 0.326 nan 8.300 nan 0.000 0.594 553 D N 0.514 121.051 120.400 0.229 0.000 2.149 553 D HA -0.211 4.432 4.640 0.006 0.000 0.198 553 D C 2.210 178.566 176.300 0.092 0.000 0.990 553 D CA 1.763 55.850 54.000 0.145 0.000 0.839 553 D CB -0.439 40.449 40.800 0.145 0.000 0.948 553 D HN 0.734 nan 8.370 nan 0.000 0.460 554 H N -0.085 119.030 119.070 0.075 0.000 2.457 554 H HA 0.047 4.606 4.556 0.004 0.000 0.294 554 H C 1.148 176.508 175.328 0.053 0.000 1.064 554 H CA 1.545 57.590 56.048 -0.006 0.000 1.330 554 H CB 0.132 29.782 29.762 -0.186 0.000 1.395 554 H HN 0.127 nan 8.280 nan 0.000 0.541 555 S N 0.499 116.023 115.700 -0.294 0.000 2.603 555 S HA 0.137 4.610 4.470 0.006 0.000 0.232 555 S C 0.789 175.379 174.600 -0.016 0.000 1.016 555 S CA -0.893 57.260 58.200 -0.078 0.000 0.976 555 S CB 0.158 63.318 63.200 -0.067 0.000 0.921 555 S HN 0.513 nan 8.310 nan 0.000 0.516 556 R N 1.348 121.838 120.500 -0.017 0.000 2.643 556 R HA 0.353 4.697 4.340 0.006 0.000 0.270 556 R C -0.252 176.032 176.300 -0.027 0.000 1.061 556 R CA -0.583 55.504 56.100 -0.021 0.000 1.107 556 R CB 0.152 30.462 30.300 0.017 0.000 0.999 556 R HN 0.101 nan 8.270 nan 0.000 0.460 557 I N 2.486 123.010 120.570 -0.076 0.000 2.496 557 I HA 0.093 4.266 4.170 0.006 0.000 0.285 557 I C 0.498 176.565 176.117 -0.082 0.000 1.080 557 I CA -0.142 61.110 61.300 -0.080 0.000 1.404 557 I CB 0.839 38.763 38.000 -0.128 0.000 1.403 557 I HN 0.640 nan 8.210 nan 0.000 0.539 558 K N 6.690 127.076 120.400 -0.023 0.000 2.213 558 K HA 0.510 4.834 4.320 0.006 0.000 0.270 558 K C -0.559 176.033 176.600 -0.013 0.000 1.002 558 K CA -0.732 55.561 56.287 0.009 0.000 0.868 558 K CB 1.643 34.192 32.500 0.081 0.000 1.093 558 K HN 0.400 nan 8.250 nan 0.000 0.454 559 L N 3.471 124.664 121.223 -0.051 0.000 2.439 559 L HA 0.076 4.419 4.340 0.006 0.000 0.269 559 L C 0.382 177.305 176.870 0.088 0.000 1.179 559 L CA -0.468 54.326 54.840 -0.077 0.000 0.828 559 L CB 0.103 42.108 42.059 -0.089 0.000 1.106 559 L HN 0.464 nan 8.230 nan 0.000 0.467 560 H N 2.815 121.895 119.070 0.017 0.000 2.982 560 H HA 0.348 4.908 4.556 0.007 0.000 0.261 560 H C -0.534 174.810 175.328 0.027 0.000 1.603 560 H CA -0.224 55.841 56.048 0.028 0.000 1.398 560 H CB 0.017 29.807 29.762 0.047 0.000 1.693 560 H HN 0.335 nan 8.280 nan 0.000 0.535 561 Q N 1.275 121.153 119.800 0.130 0.000 2.313 561 Q HA 0.198 4.541 4.340 0.006 0.000 0.260 561 Q C -0.066 175.967 176.000 0.056 0.000 0.972 561 Q CA -0.467 55.381 55.803 0.075 0.000 0.886 561 Q CB 1.107 29.871 28.738 0.044 0.000 1.373 561 Q HN 0.267 nan 8.270 nan 0.000 0.416 562 E N 2.006 122.235 120.200 0.047 0.000 2.122 562 E HA -0.011 4.343 4.350 0.006 0.000 0.190 562 E C 0.508 177.127 176.600 0.031 0.000 0.977 562 E CA 1.112 57.534 56.400 0.037 0.000 0.820 562 E CB 0.140 29.859 29.700 0.032 0.000 0.770 562 E HN 0.806 nan 8.360 nan 0.000 0.462 563 D N 0.435 120.854 120.400 0.032 0.000 2.137 563 D HA -0.170 4.474 4.640 0.006 0.000 0.189 563 D C 0.110 176.424 176.300 0.024 0.000 0.998 563 D CA 1.270 55.288 54.000 0.029 0.000 0.839 563 D CB 0.206 41.028 40.800 0.037 0.000 0.962 563 D HN -0.003 nan 8.370 nan 0.000 0.446 564 N N -1.065 117.646 118.700 0.017 0.000 2.578 564 N HA 0.058 4.801 4.740 0.006 0.000 0.282 564 N C -1.428 174.077 175.510 -0.009 0.000 1.119 564 N CA -0.354 52.701 53.050 0.010 0.000 0.948 564 N CB 1.527 40.015 38.487 0.002 0.000 1.546 564 N HN 0.078 nan 8.380 nan 0.000 0.525 565 D N 1.771 122.187 120.400 0.026 0.000 2.339 565 D HA -0.031 4.612 4.640 0.006 0.000 0.217 565 D C 0.094 176.396 176.300 0.003 0.000 1.050 565 D CA 0.083 54.093 54.000 0.017 0.000 0.856 565 D CB -0.367 40.464 40.800 0.052 0.000 0.922 565 D HN 0.423 nan 8.370 nan 0.000 0.518 566 Y N 0.990 121.228 120.300 -0.105 0.000 2.335 566 Y HA 0.421 4.974 4.550 0.004 0.000 0.331 566 Y C -0.502 175.312 175.900 -0.142 0.000 1.094 566 Y CA -0.679 57.362 58.100 -0.098 0.000 1.253 566 Y CB 0.479 38.898 38.460 -0.070 0.000 1.203 566 Y HN -0.016 nan 8.280 nan 0.000 0.508 567 I N 6.312 126.305 120.570 -0.962 0.000 2.686 567 I HA 0.273 4.446 4.170 0.006 0.000 0.295 567 I C -1.081 174.372 176.117 -1.107 0.000 1.114 567 I CA -0.901 59.899 61.300 -0.832 0.000 1.038 567 I CB 1.485 39.259 38.000 -0.377 0.000 1.238 567 I HN 0.644 nan 8.210 nan 0.000 0.420 568 N N 6.438 124.723 118.700 -0.692 0.000 2.498 568 N HA 0.427 5.170 4.740 0.006 0.000 0.277 568 N C -1.222 174.159 175.510 -0.215 0.000 1.208 568 N CA 0.318 53.180 53.050 -0.315 0.000 1.029 568 N CB 0.178 38.644 38.487 -0.035 0.000 1.403 568 N HN 0.676 nan 8.380 nan 0.000 0.500 569 A N 1.706 124.391 122.820 -0.225 0.000 2.577 569 A HA 0.603 4.927 4.320 0.006 0.000 0.297 569 A C -1.056 176.455 177.584 -0.121 0.000 1.060 569 A CA -0.670 51.274 52.037 -0.155 0.000 0.697 569 A CB 1.072 19.963 19.000 -0.182 0.000 1.281 569 A HN 0.351 nan 8.150 nan 0.000 0.402 570 S N 0.522 116.177 115.700 -0.075 0.000 2.542 570 S HA 0.654 5.127 4.470 0.006 0.000 0.293 570 S C -1.024 173.572 174.600 -0.007 0.000 1.089 570 S CA -0.531 57.646 58.200 -0.039 0.000 0.961 570 S CB 1.623 64.803 63.200 -0.033 0.000 1.062 570 S HN 1.114 nan 8.310 nan 0.000 0.483 571 L N 3.112 124.344 121.223 0.014 0.000 2.260 571 L HA 0.562 4.905 4.340 0.006 0.000 0.289 571 L C -1.411 175.431 176.870 -0.047 0.000 1.057 571 L CA -0.269 54.569 54.840 -0.005 0.000 0.811 571 L CB 0.040 42.094 42.059 -0.008 0.000 1.184 571 L HN 0.521 nan 8.230 nan 0.000 0.429 572 I N 5.873 126.383 120.570 -0.100 0.000 2.297 572 I HA 0.291 4.464 4.170 0.006 0.000 0.291 572 I C 0.120 175.952 176.117 -0.475 0.000 1.033 572 I CA 0.063 61.167 61.300 -0.327 0.000 1.253 572 I CB 0.631 38.647 38.000 0.025 0.000 1.396 572 I HN 0.449 nan 8.210 nan 0.000 0.476 573 K N 7.156 126.945 120.400 -1.017 0.000 2.334 573 K HA 0.463 4.786 4.320 0.006 0.000 0.265 573 K C -0.861 175.501 176.600 -0.397 0.000 1.039 573 K CA -0.683 55.281 56.287 -0.538 0.000 0.920 573 K CB 1.092 33.390 32.500 -0.337 0.000 1.160 573 K HN 0.378 nan 8.250 nan 0.000 0.451 574 M N 3.604 123.104 119.600 -0.167 0.000 2.111 574 M HA 0.123 4.606 4.480 0.006 0.000 0.351 574 M C 0.983 177.284 176.300 0.003 0.000 1.214 574 M CA -0.088 55.204 55.300 -0.013 0.000 1.120 574 M CB 0.762 33.409 32.600 0.078 0.000 1.443 574 M HN 0.470 nan 8.290 nan 0.000 0.429 575 E N 1.668 121.894 120.200 0.044 0.000 2.031 575 E HA -0.191 4.163 4.350 0.006 0.000 0.193 575 E C 1.410 178.029 176.600 0.032 0.000 0.994 575 E CA 1.335 57.758 56.400 0.038 0.000 0.800 575 E CB 0.225 29.965 29.700 0.068 0.000 0.752 575 E HN 0.703 nan 8.360 nan 0.000 0.447 576 E N 0.296 120.525 120.200 0.048 0.000 2.107 576 E HA -0.076 4.278 4.350 0.006 0.000 0.191 576 E C 1.822 178.443 176.600 0.034 0.000 0.982 576 E CA 0.749 57.173 56.400 0.041 0.000 0.809 576 E CB 0.046 29.776 29.700 0.050 0.000 0.756 576 E HN 0.132 nan 8.360 nan 0.000 0.459 577 A N 0.445 123.290 122.820 0.041 0.000 2.168 577 A HA -0.099 4.225 4.320 0.006 0.000 0.215 577 A C 0.658 178.244 177.584 0.003 0.000 1.152 577 A CA 0.650 52.708 52.037 0.036 0.000 0.716 577 A CB -0.209 18.830 19.000 0.065 0.000 0.794 577 A HN 0.403 nan 8.150 nan 0.000 0.465 578 Q N -1.879 117.914 119.800 -0.012 0.000 2.452 578 Q HA -0.216 4.127 4.340 0.006 0.000 0.318 578 Q C -0.164 175.785 176.000 -0.085 0.000 1.386 578 Q CA 0.989 56.768 55.803 -0.040 0.000 0.872 578 Q CB -1.329 27.392 28.738 -0.029 0.000 1.151 578 Q HN 0.662 nan 8.270 nan 0.000 0.417 579 R N -0.189 120.234 120.500 -0.129 0.000 2.604 579 R HA 0.579 4.923 4.340 0.006 0.000 0.281 579 R C -1.438 174.635 176.300 -0.379 0.000 1.020 579 R CA -0.286 55.651 56.100 -0.272 0.000 0.899 579 R CB 2.067 32.176 30.300 -0.318 0.000 1.205 579 R HN 0.066 nan 8.270 nan 0.000 0.450 580 S N 2.651 118.084 115.700 -0.445 0.000 2.503 580 S HA 0.637 5.110 4.470 0.006 0.000 0.301 580 S C -1.580 172.708 174.600 -0.520 0.000 1.087 580 S CA -0.429 57.540 58.200 -0.386 0.000 1.042 580 S CB 0.713 63.787 63.200 -0.209 0.000 1.043 580 S HN 0.431 nan 8.310 nan 0.000 0.489 581 Y N 0.931 121.196 120.300 -0.060 0.000 2.512 581 Y HA 0.585 5.138 4.550 0.005 0.000 0.348 581 Y C -0.176 175.697 175.900 -0.045 0.000 0.990 581 Y CA -0.997 57.091 58.100 -0.020 0.000 1.033 581 Y CB 0.948 39.425 38.460 0.029 0.000 1.259 581 Y HN 0.428 nan 8.280 nan 0.000 0.461 582 I N 3.821 124.463 120.570 0.119 0.000 2.321 582 I HA 0.275 4.449 4.170 0.006 0.000 0.291 582 I C -1.158 174.986 176.117 0.045 0.000 0.998 582 I CA -0.560 60.761 61.300 0.034 0.000 1.227 582 I CB 0.907 38.879 38.000 -0.047 0.000 1.368 582 I HN 0.305 nan 8.210 nan 0.000 0.466 583 L N 6.263 127.501 121.223 0.025 0.000 2.296 583 L HA 0.584 4.927 4.340 0.006 0.000 0.286 583 L C 0.144 177.006 176.870 -0.014 0.000 1.023 583 L CA 0.179 55.026 54.840 0.011 0.000 0.812 583 L CB 1.710 43.771 42.059 0.003 0.000 1.223 583 L HN 0.535 nan 8.230 nan 0.000 0.421 584 T N 1.508 116.068 114.554 0.010 0.000 2.865 584 T HA 0.497 4.850 4.350 0.006 0.000 0.294 584 T C -0.957 173.749 174.700 0.010 0.000 1.119 584 T CA -0.659 61.434 62.100 -0.010 0.000 1.007 584 T CB 1.376 70.231 68.868 -0.021 0.000 1.225 584 T HN 0.654 nan 8.240 nan 0.000 0.515 585 Q N 0.927 120.706 119.800 -0.035 0.000 2.317 585 Q HA 0.591 4.934 4.340 0.006 0.000 0.229 585 Q C 0.555 176.463 176.000 -0.154 0.000 0.984 585 Q CA -0.878 54.905 55.803 -0.034 0.000 0.911 585 Q CB 0.182 28.899 28.738 -0.033 0.000 1.217 585 Q HN 0.745 nan 8.270 nan 0.000 0.501 586 G N 1.944 110.678 108.800 -0.110 0.000 2.299 586 G HA2 0.260 4.223 3.960 0.006 0.000 0.256 586 G HA3 0.260 4.223 3.960 0.006 0.000 0.256 586 G C -2.346 172.343 174.900 -0.351 0.000 1.259 586 G CA -0.898 44.044 45.100 -0.265 0.000 0.943 586 G HN 0.449 nan 8.290 nan 0.000 0.479 587 P HA 0.031 nan 4.420 nan 0.000 0.265 587 P C 0.198 177.370 177.300 -0.214 0.000 1.187 587 P CA 0.125 62.958 63.100 -0.445 0.000 0.766 587 P CB 0.655 31.925 31.700 -0.716 0.000 0.820 588 L N 5.797 126.936 121.223 -0.140 0.000 2.431 588 L HA 0.298 4.642 4.340 0.006 0.000 0.260 588 L C -1.167 175.674 176.870 -0.047 0.000 1.098 588 L CA -1.859 52.931 54.840 -0.082 0.000 0.800 588 L CB 0.464 42.486 42.059 -0.063 0.000 1.210 588 L HN 0.298 nan 8.230 nan 0.000 0.465 589 P HA -0.126 nan 4.420 nan 0.000 0.219 589 P C 0.538 177.840 177.300 0.002 0.000 1.146 589 P CA 1.095 64.195 63.100 0.001 0.000 0.808 589 P CB -0.016 31.682 31.700 -0.003 0.000 0.779 590 N N -1.595 117.097 118.700 -0.014 0.000 2.373 590 N HA -0.020 4.723 4.740 0.006 0.000 0.181 590 N C 0.947 176.385 175.510 -0.121 0.000 1.082 590 N CA 1.117 54.150 53.050 -0.029 0.000 0.885 590 N CB -1.126 37.369 38.487 0.013 0.000 0.977 590 N HN 0.161 nan 8.380 nan 0.000 0.462 591 T N -3.713 110.785 114.554 -0.094 0.000 3.092 591 T HA 0.212 4.565 4.350 0.006 0.000 0.258 591 T C 1.650 176.246 174.700 -0.174 0.000 1.031 591 T CA -0.250 61.776 62.100 -0.123 0.000 0.925 591 T CB -0.851 68.060 68.868 0.072 0.000 1.036 591 T HN 0.119 nan 8.240 nan 0.000 0.544 592 C N 1.630 120.851 119.300 -0.131 0.000 2.429 592 C HA 0.133 4.596 4.460 0.006 0.000 0.277 592 C C 3.089 177.906 174.990 -0.288 0.000 1.262 592 C CA 0.864 59.817 59.018 -0.109 0.000 1.733 592 C CB -1.386 26.468 27.740 0.190 0.000 2.010 592 C HN 0.762 nan 8.230 nan 0.000 0.483 593 G N -0.510 108.131 108.800 -0.266 0.000 2.408 593 G HA2 -0.190 3.773 3.960 0.006 0.000 0.217 593 G HA3 -0.190 3.773 3.960 0.006 0.000 0.217 593 G C 1.095 175.924 174.900 -0.119 0.000 1.150 593 G CA 0.840 45.792 45.100 -0.248 0.000 0.776 593 G HN 0.747 nan 8.290 nan 0.000 0.542 594 H N -1.206 117.837 119.070 -0.045 0.000 2.387 594 H HA -0.027 4.534 4.556 0.007 0.000 0.299 594 H C 2.170 177.424 175.328 -0.123 0.000 1.090 594 H CA 1.058 57.066 56.048 -0.066 0.000 1.332 594 H CB -0.133 29.593 29.762 -0.061 0.000 1.386 594 H HN 0.389 nan 8.280 nan 0.000 0.516 595 F N 0.431 120.236 119.950 -0.241 0.000 2.075 595 F HA -0.222 4.309 4.527 0.006 0.000 0.297 595 F C 1.608 177.121 175.800 -0.478 0.000 1.113 595 F CA 1.370 59.093 58.000 -0.462 0.000 1.218 595 F CB -0.399 38.165 39.000 -0.726 0.000 0.984 595 F HN 0.091 nan 8.300 nan 0.000 0.472 596 W N 0.948 122.198 121.300 -0.084 0.000 2.402 596 W HA -0.105 4.559 4.660 0.005 0.000 0.286 596 W C 2.567 179.041 176.519 -0.074 0.000 1.221 596 W CA 1.247 58.523 57.345 -0.114 0.000 1.257 596 W CB -0.605 28.756 29.460 -0.164 0.000 1.120 596 W HN 0.135 nan 8.180 nan 0.000 0.551 597 E N 0.704 120.963 120.200 0.098 0.000 2.049 597 E HA -0.333 4.021 4.350 0.006 0.000 0.198 597 E C 2.141 178.741 176.600 0.000 0.000 1.007 597 E CA 1.924 58.367 56.400 0.072 0.000 0.809 597 E CB -0.415 29.317 29.700 0.052 0.000 0.749 597 E HN 0.291 nan 8.360 nan 0.000 0.450 598 M N 0.273 119.790 119.600 -0.138 0.000 2.080 598 M HA -0.191 4.293 4.480 0.006 0.000 0.260 598 M C 2.181 178.353 176.300 -0.214 0.000 1.068 598 M CA 1.512 56.673 55.300 -0.232 0.000 1.109 598 M CB -0.025 32.369 32.600 -0.342 0.000 1.342 598 M HN 0.074 nan 8.290 nan 0.000 0.405 599 V N -0.074 119.683 119.914 -0.262 0.000 2.287 599 V HA -0.332 3.792 4.120 0.006 0.000 0.248 599 V C 2.112 178.226 176.094 0.034 0.000 1.053 599 V CA 2.275 64.487 62.300 -0.147 0.000 1.027 599 V CB -1.107 30.674 31.823 -0.069 0.000 0.646 599 V HN 0.762 nan 8.190 nan 0.000 0.447 600 W N 1.131 122.427 121.300 -0.008 0.000 2.354 600 W HA -0.162 4.501 4.660 0.004 0.000 0.315 600 W C 2.373 178.878 176.519 -0.023 0.000 1.206 600 W CA 2.070 59.426 57.345 0.018 0.000 1.290 600 W CB -0.238 29.249 29.460 0.045 0.000 1.152 600 W HN 0.354 nan 8.180 nan 0.000 0.489 601 E N -0.359 119.936 120.200 0.158 0.000 2.153 601 E HA -0.241 4.112 4.350 0.006 0.000 0.194 601 E C 1.974 178.533 176.600 -0.068 0.000 0.988 601 E CA 1.108 57.513 56.400 0.009 0.000 0.811 601 E CB -0.171 29.343 29.700 -0.309 0.000 0.746 601 E HN 0.192 nan 8.360 nan 0.000 0.466 602 Q N 0.118 119.856 119.800 -0.103 0.000 2.360 602 Q HA 0.051 4.395 4.340 0.006 0.000 0.202 602 Q C -0.039 175.906 176.000 -0.091 0.000 0.915 602 Q CA 0.219 55.969 55.803 -0.088 0.000 0.943 602 Q CB 0.433 29.105 28.738 -0.109 0.000 1.064 602 Q HN 0.194 nan 8.270 nan 0.000 0.511 603 K N 0.444 120.756 120.400 -0.145 0.000 3.069 603 K HA -0.121 4.203 4.320 0.006 0.000 0.267 603 K C -0.480 176.062 176.600 -0.097 0.000 1.082 603 K CA 0.368 56.550 56.287 -0.175 0.000 0.782 603 K CB -1.835 30.583 32.500 -0.137 0.000 1.230 603 K HN 0.082 nan 8.250 nan 0.000 0.488 604 S N 0.234 115.881 115.700 -0.088 0.000 2.572 604 S HA 0.134 4.607 4.470 0.006 0.000 0.279 604 S C 1.288 175.843 174.600 -0.075 0.000 1.341 604 S CA 0.014 58.179 58.200 -0.058 0.000 1.043 604 S CB 1.231 64.392 63.200 -0.064 0.000 0.887 604 S HN 0.550 nan 8.310 nan 0.000 0.516 605 R N 0.614 121.044 120.500 -0.116 0.000 2.446 605 R HA 0.371 4.715 4.340 0.006 0.000 0.254 605 R C 0.458 176.741 176.300 -0.028 0.000 0.918 605 R CA 0.090 56.082 56.100 -0.180 0.000 1.069 605 R CB 0.261 30.200 30.300 -0.603 0.000 1.194 605 R HN 0.554 nan 8.270 nan 0.000 0.534 606 G N 0.326 109.154 108.800 0.048 0.000 2.617 606 G HA2 0.577 4.540 3.960 0.006 0.000 0.306 606 G HA3 0.577 4.540 3.960 0.006 0.000 0.306 606 G C -1.662 173.342 174.900 0.174 0.000 1.360 606 G CA -0.574 44.629 45.100 0.172 0.000 0.983 606 G HN 0.013 nan 8.290 nan 0.000 0.496 607 V N 1.934 121.991 119.914 0.238 0.000 2.448 607 V HA 0.472 4.596 4.120 0.006 0.000 0.295 607 V C -0.274 175.886 176.094 0.110 0.000 1.025 607 V CA -0.719 61.711 62.300 0.217 0.000 0.859 607 V CB 1.749 33.824 31.823 0.419 0.000 0.988 607 V HN 0.555 nan 8.190 nan 0.000 0.431 608 V N 6.302 126.227 119.914 0.019 0.000 2.347 608 V HA 0.480 4.603 4.120 0.006 0.000 0.280 608 V C -0.068 175.871 176.094 -0.258 0.000 1.021 608 V CA -0.307 61.925 62.300 -0.114 0.000 0.847 608 V CB 1.430 33.050 31.823 -0.339 0.000 0.990 608 V HN 0.914 nan 8.190 nan 0.000 0.444 609 M N 5.857 125.273 119.600 -0.307 0.000 2.227 609 M HA 0.526 5.009 4.480 0.006 0.000 0.335 609 M C -0.542 175.634 176.300 -0.208 0.000 1.053 609 M CA -0.327 54.652 55.300 -0.535 0.000 0.973 609 M CB 1.321 33.610 32.600 -0.519 0.000 1.623 609 M HN 0.565 nan 8.290 nan 0.000 0.434 610 L N 3.739 124.784 121.223 -0.296 0.000 2.766 610 L HA 0.268 4.611 4.340 0.006 0.000 0.242 610 L C 0.425 177.261 176.870 -0.056 0.000 1.136 610 L CA -0.435 54.319 54.840 -0.143 0.000 0.933 610 L CB -0.386 41.424 42.059 -0.415 0.000 1.241 610 L HN 0.722 nan 8.230 nan 0.000 0.522 611 N N 0.217 118.904 118.700 -0.022 0.000 2.741 611 N HA 0.445 5.189 4.740 0.006 0.000 0.310 611 N C -0.517 175.159 175.510 0.276 0.000 1.295 611 N CA -0.736 52.361 53.050 0.078 0.000 0.893 611 N CB 1.245 39.753 38.487 0.034 0.000 1.247 611 N HN -0.098 nan 8.380 nan 0.000 0.596 612 R N -1.082 119.565 120.500 0.245 0.000 2.873 612 R HA 0.486 4.829 4.340 0.006 0.000 0.264 612 R C 1.076 177.521 176.300 0.241 0.000 1.026 612 R CA -0.896 55.389 56.100 0.308 0.000 1.002 612 R CB 1.801 32.234 30.300 0.222 0.000 1.174 612 R HN 0.277 nan 8.270 nan 0.000 0.488 613 V N 1.021 121.083 119.914 0.246 0.000 2.427 613 V HA -0.096 4.028 4.120 0.006 0.000 0.248 613 V C 0.968 177.121 176.094 0.099 0.000 1.051 613 V CA 2.150 64.543 62.300 0.154 0.000 1.048 613 V CB -0.252 31.615 31.823 0.074 0.000 0.666 613 V HN 0.758 nan 8.190 nan 0.000 0.456 614 M N 0.063 119.721 119.600 0.097 0.000 2.046 614 M HA 0.591 5.074 4.480 0.006 0.000 0.309 614 M C -0.257 176.092 176.300 0.083 0.000 0.935 614 M CA -0.438 54.906 55.300 0.073 0.000 0.915 614 M CB 0.404 33.033 32.600 0.048 0.000 1.474 614 M HN 0.314 nan 8.290 nan 0.000 0.415 621 C N 0.914 120.248 119.300 0.055 0.000 3.279 621 C HA 0.716 5.179 4.460 0.006 0.000 0.386 621 C C -0.981 174.041 174.990 0.054 0.000 1.081 621 C CA -0.035 59.018 59.018 0.057 0.000 1.192 621 C CB 0.706 28.537 27.740 0.150 0.000 1.552 621 C HN 0.877 nan 8.230 nan 0.000 0.559 622 A N 3.084 125.925 122.820 0.035 0.000 2.366 622 A HA 0.539 4.863 4.320 0.006 0.000 0.249 622 A C 0.087 177.700 177.584 0.048 0.000 1.084 622 A CA 0.076 52.132 52.037 0.031 0.000 0.794 622 A CB 0.255 19.269 19.000 0.024 0.000 1.034 622 A HN 1.004 nan 8.150 nan 0.000 0.491 623 Q N 1.044 120.793 119.800 -0.086 0.000 2.513 623 Q HA 0.230 4.573 4.340 0.006 0.000 0.227 623 Q C -0.166 175.711 176.000 -0.206 0.000 1.257 623 Q CA 0.371 55.972 55.803 -0.336 0.000 0.915 623 Q CB -0.614 27.892 28.738 -0.386 0.000 1.507 623 Q HN 0.710 nan 8.270 nan 0.000 0.543 624 Y N 1.220 121.497 120.300 -0.038 0.000 2.490 624 Y HA 0.299 4.853 4.550 0.006 0.000 0.281 624 Y C -0.479 175.781 175.900 0.601 0.000 1.174 624 Y CA -1.082 57.173 58.100 0.258 0.000 1.295 624 Y CB -0.307 38.179 38.460 0.043 0.000 1.062 624 Y HN 0.409 nan 8.280 nan 0.000 0.522 625 W N -0.017 121.194 121.300 -0.149 0.000 2.962 625 W HA 0.785 5.448 4.660 0.005 0.000 0.341 625 W C -3.273 173.170 176.519 -0.126 0.000 1.155 625 W CA -3.380 53.903 57.345 -0.104 0.000 1.165 625 W CB 0.663 29.934 29.460 -0.314 0.000 1.435 625 W HN -0.373 nan 8.180 nan 0.000 0.546 626 P HA 0.090 nan 4.420 nan 0.000 0.271 626 P C 0.138 177.345 177.300 -0.155 0.000 1.220 626 P CA 0.176 63.185 63.100 -0.152 0.000 0.768 626 P CB 1.175 32.835 31.700 -0.066 0.000 0.848 627 Q N 1.310 120.964 119.800 -0.244 0.000 2.378 627 Q HA 0.003 4.347 4.340 0.006 0.000 0.205 627 Q C 0.125 176.104 176.000 -0.036 0.000 0.954 627 Q CA 1.042 56.764 55.803 -0.135 0.000 0.901 627 Q CB 0.106 28.738 28.738 -0.178 0.000 0.981 627 Q HN 0.470 nan 8.270 nan 0.000 0.483 628 K N -0.053 120.316 120.400 -0.051 0.000 2.397 628 K HA 0.180 4.503 4.320 0.006 0.000 0.253 628 K C -0.275 176.308 176.600 -0.028 0.000 0.932 628 K CA -0.352 55.915 56.287 -0.033 0.000 0.795 628 K CB 1.826 34.297 32.500 -0.048 0.000 1.159 628 K HN -0.159 nan 8.250 nan 0.000 0.424 629 E N 1.639 121.830 120.200 -0.015 0.000 2.058 629 E HA -0.240 4.113 4.350 0.006 0.000 0.194 629 E C 1.435 178.017 176.600 -0.029 0.000 0.997 629 E CA 1.583 57.973 56.400 -0.016 0.000 0.801 629 E CB 0.176 29.870 29.700 -0.011 0.000 0.746 629 E HN 0.598 nan 8.360 nan 0.000 0.450 630 E N 0.408 120.590 120.200 -0.031 0.000 2.516 630 E HA -0.123 4.230 4.350 0.006 0.000 0.199 630 E C 0.201 176.772 176.600 -0.048 0.000 1.069 630 E CA 0.655 57.033 56.400 -0.036 0.000 0.876 630 E CB 0.160 29.842 29.700 -0.031 0.000 0.843 630 E HN -0.089 nan 8.360 nan 0.000 0.530 631 K N 2.474 122.840 120.400 -0.058 0.000 2.646 631 K HA 0.086 4.410 4.320 0.006 0.000 0.210 631 K C -0.263 176.281 176.600 -0.094 0.000 1.020 631 K CA -0.276 55.966 56.287 -0.075 0.000 1.040 631 K CB 0.910 33.362 32.500 -0.079 0.000 1.253 631 K HN 0.191 nan 8.250 nan 0.000 0.532 632 E N 3.433 123.574 120.200 -0.099 0.000 2.369 632 E HA 0.172 4.525 4.350 0.006 0.000 0.255 632 E C -0.417 176.076 176.600 -0.179 0.000 1.172 632 E CA -0.325 56.002 56.400 -0.122 0.000 0.932 632 E CB 1.074 30.709 29.700 -0.107 0.000 1.040 632 E HN 0.324 nan 8.360 nan 0.000 0.454 633 M N 1.317 120.770 119.600 -0.244 0.000 2.311 633 M HA 0.377 4.860 4.480 0.006 0.000 0.325 633 M C -0.892 175.106 176.300 -0.504 0.000 1.061 633 M CA -0.879 54.167 55.300 -0.423 0.000 0.957 633 M CB 1.522 33.788 32.600 -0.557 0.000 1.646 633 M HN 0.388 nan 8.290 nan 0.000 0.434 634 I N 2.826 123.097 120.570 -0.498 0.000 2.378 634 I HA 0.345 4.519 4.170 0.006 0.000 0.291 634 I C -1.087 174.739 176.117 -0.484 0.000 0.992 634 I CA -0.051 61.023 61.300 -0.377 0.000 1.154 634 I CB 0.943 38.830 38.000 -0.188 0.000 1.315 634 I HN 0.424 nan 8.210 nan 0.000 0.448 635 F N 5.100 125.038 119.950 -0.020 0.000 2.334 635 F HA 0.349 4.880 4.527 0.006 0.000 0.365 635 F C 1.524 177.319 175.800 -0.008 0.000 1.124 635 F CA -0.399 57.605 58.000 0.006 0.000 1.166 635 F CB 0.477 39.514 39.000 0.062 0.000 1.355 635 F HN 0.509 nan 8.300 nan 0.000 0.532 636 E N 1.741 121.996 120.200 0.091 0.000 2.072 636 E HA -0.186 4.167 4.350 0.006 0.000 0.191 636 E C 1.762 178.401 176.600 0.065 0.000 0.985 636 E CA 1.535 57.963 56.400 0.047 0.000 0.801 636 E CB -0.117 29.590 29.700 0.013 0.000 0.750 636 E HN 0.699 nan 8.360 nan 0.000 0.452 637 D N 0.665 121.115 120.400 0.084 0.000 2.123 637 D HA -0.152 4.492 4.640 0.006 0.000 0.196 637 D C 1.786 178.139 176.300 0.088 0.000 0.992 637 D CA 2.097 56.145 54.000 0.080 0.000 0.833 637 D CB -0.743 40.103 40.800 0.077 0.000 0.954 637 D HN 0.250 nan 8.370 nan 0.000 0.455 638 T N -3.663 110.954 114.554 0.105 0.000 3.069 638 T HA 0.069 4.422 4.350 0.006 0.000 0.252 638 T C 0.720 175.447 174.700 0.046 0.000 1.053 638 T CA 0.118 62.270 62.100 0.087 0.000 0.964 638 T CB -0.677 68.251 68.868 0.100 0.000 1.005 638 T HN 0.369 nan 8.240 nan 0.000 0.532 639 N N 0.680 119.412 118.700 0.053 0.000 2.727 639 N HA -0.128 4.615 4.740 0.006 0.000 0.251 639 N C -1.155 174.339 175.510 -0.026 0.000 1.040 639 N CA 0.064 53.118 53.050 0.007 0.000 0.712 639 N CB -1.046 37.428 38.487 -0.023 0.000 0.912 639 N HN 0.534 nan 8.380 nan 0.000 0.545 640 L N 0.593 121.849 121.223 0.055 0.000 2.370 640 L HA 0.512 4.855 4.340 0.006 0.000 0.266 640 L C -0.049 176.880 176.870 0.098 0.000 1.002 640 L CA -0.734 54.134 54.840 0.047 0.000 0.818 640 L CB 2.107 44.236 42.059 0.117 0.000 1.325 640 L HN 0.049 nan 8.230 nan 0.000 0.418 641 K N 2.357 122.762 120.400 0.009 0.000 2.324 641 K HA 0.694 5.017 4.320 0.006 0.000 0.253 641 K C -1.864 174.705 176.600 -0.050 0.000 0.932 641 K CA -0.685 55.577 56.287 -0.042 0.000 0.799 641 K CB 2.126 34.585 32.500 -0.069 0.000 1.154 641 K HN 0.402 nan 8.250 nan 0.000 0.425 642 L N 2.727 123.889 121.223 -0.102 0.000 2.409 642 L HA 0.504 4.848 4.340 0.006 0.000 0.272 642 L C -1.469 175.323 176.870 -0.130 0.000 0.980 642 L CA 0.103 54.853 54.840 -0.151 0.000 0.826 642 L CB 2.263 44.191 42.059 -0.218 0.000 1.268 642 L HN 0.656 nan 8.230 nan 0.000 0.407 643 T N 5.060 119.552 114.554 -0.102 0.000 2.861 643 T HA 0.482 4.835 4.350 0.006 0.000 0.287 643 T C -0.911 173.761 174.700 -0.046 0.000 1.003 643 T CA -0.412 61.647 62.100 -0.068 0.000 0.977 643 T CB 1.579 70.416 68.868 -0.051 0.000 0.996 643 T HN 0.545 nan 8.240 nan 0.000 0.448 644 L N 4.538 125.749 121.223 -0.021 0.000 2.313 644 L HA 0.347 4.691 4.340 0.006 0.000 0.282 644 L C 0.473 177.340 176.870 -0.004 0.000 1.092 644 L CA 0.031 54.876 54.840 0.007 0.000 0.831 644 L CB -0.127 41.961 42.059 0.048 0.000 1.159 644 L HN 0.611 nan 8.230 nan 0.000 0.442 645 I N 2.197 122.762 120.570 -0.007 0.000 2.810 645 I HA 0.164 4.338 4.170 0.006 0.000 0.262 645 I C 0.816 176.930 176.117 -0.004 0.000 1.131 645 I CA 0.898 62.193 61.300 -0.008 0.000 1.453 645 I CB -0.636 37.359 38.000 -0.008 0.000 1.161 645 I HN 0.770 nan 8.210 nan 0.000 0.444 646 S N 0.224 115.921 115.700 -0.005 0.000 2.607 646 S HA 0.641 5.115 4.470 0.006 0.000 0.273 646 S C -0.847 173.752 174.600 -0.002 0.000 1.148 646 S CA -0.686 57.512 58.200 -0.004 0.000 0.833 646 S CB 3.214 66.409 63.200 -0.009 0.000 1.130 646 S HN 0.211 nan 8.310 nan 0.000 0.470 647 E N 0.252 120.453 120.200 0.002 0.000 2.307 647 E HA 0.379 4.732 4.350 0.006 0.000 0.280 647 E C -2.404 174.192 176.600 -0.007 0.000 0.900 647 E CA -0.295 56.111 56.400 0.009 0.000 0.790 647 E CB 1.605 31.329 29.700 0.039 0.000 1.261 647 E HN 0.622 nan 8.360 nan 0.000 0.405 648 D N 5.330 125.719 120.400 -0.019 0.000 2.454 648 D HA 0.309 4.952 4.640 0.006 0.000 0.247 648 D C -0.906 175.342 176.300 -0.088 0.000 1.129 648 D CA -0.401 53.572 54.000 -0.045 0.000 0.877 648 D CB 0.614 41.392 40.800 -0.036 0.000 1.082 648 D HN 0.427 nan 8.370 nan 0.000 0.537 649 I N 3.873 124.385 120.570 -0.097 0.000 2.352 649 I HA 0.239 4.412 4.170 0.006 0.000 0.290 649 I C 0.907 176.888 176.117 -0.227 0.000 1.036 649 I CA -0.322 60.892 61.300 -0.142 0.000 1.336 649 I CB 0.746 38.693 38.000 -0.088 0.000 1.407 649 I HN 0.081 nan 8.210 nan 0.000 0.497 650 K N 3.138 123.307 120.400 -0.385 0.000 2.303 650 K HA 0.368 4.692 4.320 0.006 0.000 0.233 650 K C 1.067 177.416 176.600 -0.419 0.000 1.046 650 K CA -0.555 55.445 56.287 -0.478 0.000 0.895 650 K CB 1.458 33.469 32.500 -0.816 0.000 1.220 650 K HN 0.598 nan 8.250 nan 0.000 0.470 651 S N -0.328 115.155 115.700 -0.361 0.000 2.402 651 S HA -0.178 4.296 4.470 0.006 0.000 0.229 651 S C 1.721 176.234 174.600 -0.146 0.000 1.021 651 S CA 1.210 59.305 58.200 -0.177 0.000 0.974 651 S CB -0.438 62.742 63.200 -0.033 0.000 0.800 651 S HN 0.727 nan 8.310 nan 0.000 0.484 652 Y N 0.087 120.253 120.300 -0.224 0.000 2.430 652 Y HA 0.555 5.108 4.550 0.005 0.000 0.248 652 Y C 0.362 175.982 175.900 -0.468 0.000 1.108 652 Y CA -1.636 56.260 58.100 -0.341 0.000 1.264 652 Y CB -0.263 38.028 38.460 -0.282 0.000 1.172 652 Y HN 0.431 nan 8.280 nan 0.000 0.520 653 Y N -1.860 118.123 120.300 -0.528 0.000 2.638 653 Y HA 0.829 5.382 4.550 0.006 0.000 0.335 653 Y C -1.249 174.552 175.900 -0.166 0.000 1.155 653 Y CA -1.768 56.144 58.100 -0.314 0.000 1.046 653 Y CB 1.429 39.886 38.460 -0.005 0.000 1.303 653 Y HN -0.180 nan 8.280 nan 0.000 0.460 654 T N 2.257 116.863 114.554 0.087 0.000 2.848 654 T HA 0.599 4.952 4.350 0.006 0.000 0.285 654 T C -1.394 173.431 174.700 0.208 0.000 0.995 654 T CA -0.686 61.438 62.100 0.041 0.000 0.970 654 T CB 1.653 70.532 68.868 0.018 0.000 0.976 654 T HN 0.606 nan 8.240 nan 0.000 0.441 655 V N 4.325 124.302 119.914 0.105 0.000 2.417 655 V HA 0.577 4.700 4.120 0.006 0.000 0.291 655 V C -0.046 176.008 176.094 -0.067 0.000 1.024 655 V CA -0.840 61.456 62.300 -0.008 0.000 0.861 655 V CB 1.527 33.369 31.823 0.032 0.000 0.985 655 V HN 0.713 nan 8.190 nan 0.000 0.436 656 R N 3.344 123.770 120.500 -0.124 0.000 2.670 656 R HA 0.570 4.913 4.340 0.006 0.000 0.289 656 R C -0.952 175.281 176.300 -0.111 0.000 0.965 656 R CA -0.769 55.284 56.100 -0.078 0.000 0.899 656 R CB 2.428 32.692 30.300 -0.059 0.000 1.173 656 R HN 0.660 nan 8.270 nan 0.000 0.456 657 Q N 2.628 122.388 119.800 -0.067 0.000 2.278 657 Q HA 0.411 4.754 4.340 0.006 0.000 0.257 657 Q C -0.815 175.168 176.000 -0.029 0.000 0.928 657 Q CA -0.332 55.442 55.803 -0.049 0.000 0.932 657 Q CB 1.530 30.250 28.738 -0.031 0.000 1.221 657 Q HN 0.314 nan 8.270 nan 0.000 0.434 658 L N 1.609 122.820 121.223 -0.020 0.000 2.342 658 L HA 0.501 4.844 4.340 0.006 0.000 0.271 658 L C -0.258 176.599 176.870 -0.021 0.000 1.008 658 L CA -0.703 54.118 54.840 -0.031 0.000 0.818 658 L CB 1.981 44.009 42.059 -0.051 0.000 1.296 658 L HN 0.560 nan 8.230 nan 0.000 0.427 659 E N 2.426 122.606 120.200 -0.032 0.000 2.113 659 E HA 0.377 4.730 4.350 0.006 0.000 0.273 659 E C -1.577 175.011 176.600 -0.020 0.000 0.924 659 E CA -0.844 55.553 56.400 -0.005 0.000 0.764 659 E CB 1.685 31.386 29.700 0.002 0.000 1.104 659 E HN 0.328 nan 8.360 nan 0.000 0.406 660 L N 4.625 125.877 121.223 0.049 0.000 2.272 660 L HA 0.374 4.718 4.340 0.006 0.000 0.289 660 L C -0.764 176.232 176.870 0.210 0.000 1.032 660 L CA -0.123 54.774 54.840 0.096 0.000 0.810 660 L CB 1.418 43.602 42.059 0.207 0.000 1.205 660 L HN 0.592 nan 8.230 nan 0.000 0.422 661 E N 4.045 124.281 120.200 0.059 0.000 2.158 661 E HA 0.218 4.571 4.350 0.006 0.000 0.271 661 E C -0.909 175.535 176.600 -0.260 0.000 0.911 661 E CA -0.738 55.650 56.400 -0.019 0.000 0.767 661 E CB 1.015 30.702 29.700 -0.021 0.000 1.120 661 E HN 0.601 nan 8.360 nan 0.000 0.405 662 N N 5.317 123.669 118.700 -0.581 0.000 2.401 662 N HA 0.050 4.794 4.740 0.006 0.000 0.255 662 N C 0.725 176.049 175.510 -0.310 0.000 1.110 662 N CA 0.138 52.754 53.050 -0.723 0.000 0.949 662 N CB 0.744 38.531 38.487 -1.168 0.000 1.110 662 N HN 0.682 nan 8.380 nan 0.000 0.490 663 L N 2.433 123.527 121.223 -0.215 0.000 2.291 663 L HA -0.081 4.262 4.340 0.006 0.000 0.214 663 L C 1.850 178.663 176.870 -0.094 0.000 1.120 663 L CA 0.789 55.559 54.840 -0.118 0.000 0.799 663 L CB -0.198 41.812 42.059 -0.083 0.000 0.925 663 L HN 0.502 nan 8.230 nan 0.000 0.446 664 T N -1.491 112.993 114.554 -0.117 0.000 2.770 664 T HA -0.136 4.217 4.350 0.006 0.000 0.263 664 T C 1.942 176.613 174.700 -0.048 0.000 1.039 664 T CA 1.904 63.961 62.100 -0.072 0.000 1.142 664 T CB -0.259 68.568 68.868 -0.067 0.000 0.868 664 T HN 0.491 nan 8.240 nan 0.000 0.435 665 T N -1.026 113.492 114.554 -0.060 0.000 3.044 665 T HA 0.135 4.488 4.350 0.006 0.000 0.255 665 T C 1.140 175.845 174.700 0.009 0.000 1.073 665 T CA 0.633 62.733 62.100 -0.000 0.000 1.125 665 T CB -0.140 68.762 68.868 0.058 0.000 0.908 665 T HN 0.358 nan 8.240 nan 0.000 0.480 666 Q N 0.051 119.836 119.800 -0.025 0.000 2.342 666 Q HA -0.157 4.187 4.340 0.006 0.000 0.196 666 Q C -0.001 176.030 176.000 0.051 0.000 0.629 666 Q CA 1.099 56.900 55.803 -0.004 0.000 1.365 666 Q CB -1.614 27.128 28.738 0.005 0.000 1.406 666 Q HN 0.852 nan 8.270 nan 0.000 0.840 667 E N 1.242 121.511 120.200 0.115 0.000 2.392 667 E HA 0.223 4.577 4.350 0.006 0.000 0.264 667 E C -0.079 176.719 176.600 0.330 0.000 1.024 667 E CA 0.867 57.416 56.400 0.248 0.000 0.903 667 E CB 0.696 30.637 29.700 0.402 0.000 0.963 667 E HN 0.226 nan 8.360 nan 0.000 0.432 668 T N 2.070 116.790 114.554 0.278 0.000 2.908 668 T HA 0.659 5.012 4.350 0.006 0.000 0.290 668 T C -0.340 174.498 174.700 0.229 0.000 1.034 668 T CA -0.974 61.288 62.100 0.269 0.000 1.010 668 T CB 1.519 70.467 68.868 0.133 0.000 1.068 668 T HN 0.481 nan 8.240 nan 0.000 0.481 669 R N 0.736 121.369 120.500 0.222 0.000 2.744 669 R HA 0.435 4.779 4.340 0.006 0.000 0.279 669 R C -0.857 175.484 176.300 0.068 0.000 0.977 669 R CA -0.896 55.252 56.100 0.079 0.000 0.906 669 R CB 2.296 32.567 30.300 -0.049 0.000 1.197 669 R HN 0.841 nan 8.270 nan 0.000 0.463 670 E N 3.863 124.079 120.200 0.027 0.000 2.223 670 E HA 0.155 4.509 4.350 0.006 0.000 0.282 670 E C -0.631 175.979 176.600 0.016 0.000 1.046 670 E CA -0.338 56.074 56.400 0.020 0.000 0.857 670 E CB 0.670 30.376 29.700 0.010 0.000 1.055 670 E HN 0.306 nan 8.360 nan 0.000 0.409 671 I N 6.026 126.623 120.570 0.046 0.000 2.378 671 I HA 0.260 4.433 4.170 0.006 0.000 0.291 671 I C -0.021 176.137 176.117 0.067 0.000 0.992 671 I CA -0.792 60.565 61.300 0.096 0.000 1.154 671 I CB 1.211 39.348 38.000 0.228 0.000 1.315 671 I HN 0.573 nan 8.210 nan 0.000 0.448 672 L N 5.807 127.059 121.223 0.049 0.000 2.292 672 L HA 0.364 4.708 4.340 0.006 0.000 0.284 672 L C 0.174 177.000 176.870 -0.075 0.000 1.065 672 L CA -0.366 54.421 54.840 -0.088 0.000 0.806 672 L CB 0.843 42.856 42.059 -0.077 0.000 1.175 672 L HN 0.517 nan 8.230 nan 0.000 0.431 673 H N 4.357 123.216 119.070 -0.351 0.000 2.638 673 H HA 0.341 4.900 4.556 0.005 0.000 0.317 673 H C -1.533 173.577 175.328 -0.362 0.000 1.006 673 H CA -0.609 55.304 56.048 -0.225 0.000 1.222 673 H CB 0.974 30.606 29.762 -0.217 0.000 1.419 673 H HN 0.367 nan 8.280 nan 0.000 0.489 674 F N 4.749 124.585 119.950 -0.189 0.000 2.332 674 F HA 0.144 4.674 4.527 0.005 0.000 0.368 674 F C 0.279 176.180 175.800 0.168 0.000 1.110 674 F CA -0.713 57.294 58.000 0.010 0.000 1.087 674 F CB 0.606 39.490 39.000 -0.192 0.000 1.235 674 F HN 0.562 nan 8.300 nan 0.000 0.470 675 H N 3.938 123.160 119.070 0.253 0.000 2.673 675 H HA 0.209 4.769 4.556 0.006 0.000 0.293 675 H C -1.543 173.876 175.328 0.153 0.000 1.065 675 H CA -1.432 54.661 56.048 0.076 0.000 1.236 675 H CB 0.124 29.874 29.762 -0.020 0.000 1.389 675 H HN 0.552 nan 8.280 nan 0.000 0.481 676 Y N 4.507 124.763 120.300 -0.072 0.000 2.486 676 Y HA 0.124 4.677 4.550 0.006 0.000 0.348 676 Y C 1.258 177.089 175.900 -0.114 0.000 1.000 676 Y CA 0.412 58.281 58.100 -0.386 0.000 1.253 676 Y CB 0.791 38.711 38.460 -0.900 0.000 1.140 676 Y HN 0.704 nan 8.280 nan 0.000 0.526 677 T N -1.462 112.861 114.554 -0.386 0.000 3.044 677 T HA -0.006 4.348 4.350 0.006 0.000 0.250 677 T C 0.798 175.446 174.700 -0.085 0.000 1.081 677 T CA 0.636 62.568 62.100 -0.280 0.000 1.040 677 T CB -0.257 68.376 68.868 -0.392 0.000 0.962 677 T HN 0.614 nan 8.240 nan 0.000 0.506 678 T N -1.385 113.101 114.554 -0.112 0.000 3.316 678 T HA 0.336 4.689 4.350 0.006 0.000 0.253 678 T C -1.012 173.885 174.700 0.329 0.000 0.995 678 T CA -0.825 61.310 62.100 0.059 0.000 1.031 678 T CB -0.525 68.326 68.868 -0.028 0.000 1.125 678 T HN 0.374 nan 8.240 nan 0.000 0.539 679 W N 3.618 125.026 121.300 0.180 0.000 2.466 679 W HA 0.491 5.154 4.660 0.006 0.000 0.303 679 W C -3.190 173.337 176.519 0.012 0.000 0.999 679 W CA -3.357 54.042 57.345 0.090 0.000 1.437 679 W CB 1.497 30.984 29.460 0.046 0.000 1.274 679 W HN 0.172 nan 8.180 nan 0.000 0.417 680 P HA 0.038 nan 4.420 nan 0.000 0.272 680 P C 0.051 177.411 177.300 0.100 0.000 1.223 680 P CA 0.268 63.474 63.100 0.177 0.000 0.784 680 P CB 0.843 32.629 31.700 0.143 0.000 0.923 681 D N 2.494 122.910 120.400 0.027 0.000 2.493 681 D HA -0.104 4.539 4.640 0.006 0.000 0.240 681 D C 0.010 176.340 176.300 0.050 0.000 1.142 681 D CA -0.060 53.882 54.000 -0.097 0.000 0.872 681 D CB -0.142 40.644 40.800 -0.024 0.000 1.173 681 D HN 0.376 nan 8.370 nan 0.000 0.467 682 F N -0.052 119.872 119.950 -0.043 0.000 3.069 682 F HA -0.190 4.340 4.527 0.005 0.000 0.285 682 F C 1.236 177.040 175.800 0.007 0.000 0.827 682 F CA 1.079 59.062 58.000 -0.029 0.000 1.108 682 F CB -1.577 37.404 39.000 -0.032 0.000 1.252 682 F HN 0.661 nan 8.300 nan 0.000 0.483 683 G N -0.695 108.199 108.800 0.156 0.000 3.075 683 G HA2 0.771 4.734 3.960 0.006 0.000 0.253 683 G HA3 0.771 4.734 3.960 0.006 0.000 0.253 683 G C -0.545 174.459 174.900 0.172 0.000 1.353 683 G CA -0.109 45.081 45.100 0.149 0.000 1.051 683 G HN 0.648 nan 8.290 nan 0.000 0.553 684 V N -3.138 116.722 119.914 -0.090 0.000 3.046 684 V HA 0.769 4.892 4.120 0.006 0.000 0.316 684 V C -2.756 172.740 176.094 -0.998 0.000 1.104 684 V CA -2.582 59.351 62.300 -0.611 0.000 1.006 684 V CB 1.684 33.121 31.823 -0.643 0.000 1.058 684 V HN 0.522 nan 8.190 nan 0.000 0.440 685 P HA 0.129 nan 4.420 nan 0.000 0.271 685 P C 0.865 177.844 177.300 -0.534 0.000 1.233 685 P CA -0.023 62.378 63.100 -1.166 0.000 0.789 685 P CB 0.518 31.381 31.700 -1.396 0.000 0.951 686 E N 0.757 120.848 120.200 -0.182 0.000 2.130 686 E HA -0.167 4.186 4.350 0.006 0.000 0.196 686 E C -0.031 176.504 176.600 -0.108 0.000 0.998 686 E CA 1.433 57.767 56.400 -0.110 0.000 0.806 686 E CB 0.084 29.744 29.700 -0.067 0.000 0.738 686 E HN 0.531 nan 8.360 nan 0.000 0.459 687 S N -2.556 113.091 115.700 -0.088 0.000 2.567 687 S HA 0.285 4.759 4.470 0.006 0.000 0.270 687 S C -2.596 172.093 174.600 0.149 0.000 1.152 687 S CA -1.110 57.096 58.200 0.009 0.000 0.835 687 S CB 1.797 64.957 63.200 -0.067 0.000 1.115 687 S HN -0.244 nan 8.310 nan 0.000 0.459 688 P HA -0.028 nan 4.420 nan 0.000 0.215 688 P C 1.692 178.969 177.300 -0.038 0.000 1.153 688 P CA 2.321 65.367 63.100 -0.089 0.000 0.853 688 P CB -0.206 31.305 31.700 -0.313 0.000 0.788 689 A N 0.207 122.978 122.820 -0.082 0.000 1.883 689 A HA -0.233 4.090 4.320 0.006 0.000 0.217 689 A C 2.444 179.962 177.584 -0.110 0.000 1.186 689 A CA 2.698 54.672 52.037 -0.104 0.000 0.624 689 A CB -1.734 17.213 19.000 -0.089 0.000 0.822 689 A HN 0.354 nan 8.150 nan 0.000 0.444 690 S N -1.272 114.313 115.700 -0.192 0.000 2.383 690 S HA -0.166 4.307 4.470 0.006 0.000 0.227 690 S C 1.859 176.490 174.600 0.053 0.000 1.026 690 S CA 1.432 59.377 58.200 -0.425 0.000 0.981 690 S CB -0.735 61.900 63.200 -0.942 0.000 0.818 690 S HN 0.566 nan 8.310 nan 0.000 0.472 691 F N 2.421 122.318 119.950 -0.088 0.000 2.102 691 F HA 0.099 4.630 4.527 0.005 0.000 0.298 691 F C 1.966 177.697 175.800 -0.115 0.000 1.105 691 F CA 1.316 59.246 58.000 -0.116 0.000 1.239 691 F CB -0.414 38.538 39.000 -0.080 0.000 0.991 691 F HN 0.150 nan 8.300 nan 0.000 0.474 692 L N 0.058 121.125 121.223 -0.261 0.000 2.046 692 L HA -0.238 4.105 4.340 0.006 0.000 0.208 692 L C 2.108 178.456 176.870 -0.871 0.000 1.077 692 L CA 1.792 56.194 54.840 -0.731 0.000 0.747 692 L CB -0.964 40.734 42.059 -0.602 0.000 0.896 692 L HN 0.186 nan 8.230 nan 0.000 0.432 693 N N -0.316 118.188 118.700 -0.326 0.000 2.069 693 N HA -0.255 4.489 4.740 0.006 0.000 0.191 693 N C 1.675 177.111 175.510 -0.125 0.000 1.031 693 N CA 1.479 54.489 53.050 -0.067 0.000 0.852 693 N CB -0.240 38.389 38.487 0.235 0.000 1.018 693 N HN 0.179 nan 8.380 nan 0.000 0.423 694 F N 1.131 120.904 119.950 -0.295 0.000 2.095 694 F HA -0.137 4.393 4.527 0.005 0.000 0.298 694 F C 1.995 177.543 175.800 -0.420 0.000 1.104 694 F CA 0.955 58.662 58.000 -0.488 0.000 1.232 694 F CB -0.564 38.325 39.000 -0.186 0.000 0.987 694 F HN 0.030 nan 8.300 nan 0.000 0.475 695 L N -0.256 120.652 121.223 -0.526 0.000 2.042 695 L HA -0.205 4.138 4.340 0.006 0.000 0.210 695 L C 2.079 178.719 176.870 -0.384 0.000 1.076 695 L CA 1.899 56.393 54.840 -0.577 0.000 0.749 695 L CB -1.275 40.276 42.059 -0.845 0.000 0.893 695 L HN 0.119 nan 8.230 nan 0.000 0.432 696 F N -0.002 119.772 119.950 -0.293 0.000 2.186 696 F HA -0.100 4.430 4.527 0.005 0.000 0.299 696 F C 2.496 178.167 175.800 -0.215 0.000 1.090 696 F CA 1.215 59.091 58.000 -0.206 0.000 1.307 696 F CB -1.134 37.779 39.000 -0.144 0.000 1.019 696 F HN 0.119 nan 8.300 nan 0.000 0.489 697 K N 0.784 121.122 120.400 -0.103 0.000 2.032 697 K HA -0.115 4.209 4.320 0.006 0.000 0.209 697 K C 2.022 178.362 176.600 -0.432 0.000 1.048 697 K CA 1.284 57.469 56.287 -0.169 0.000 0.927 697 K CB -0.676 31.721 32.500 -0.171 0.000 0.712 697 K HN 0.079 nan 8.250 nan 0.000 0.441 698 V N 0.961 120.399 119.914 -0.794 0.000 2.295 698 V HA -0.262 3.861 4.120 0.006 0.000 0.246 698 V C 2.364 178.186 176.094 -0.452 0.000 1.049 698 V CA 2.110 63.774 62.300 -1.060 0.000 1.024 698 V CB -0.487 30.827 31.823 -0.847 0.000 0.648 698 V HN 0.321 nan 8.190 nan 0.000 0.447 699 R N -0.006 120.356 120.500 -0.231 0.000 2.083 699 R HA -0.215 4.128 4.340 0.006 0.000 0.237 699 R C 2.301 178.571 176.300 -0.051 0.000 1.137 699 R CA 2.019 58.071 56.100 -0.081 0.000 0.951 699 R CB -0.383 29.922 30.300 0.008 0.000 0.851 699 R HN 0.618 nan 8.270 nan 0.000 0.434 700 E N 0.253 120.429 120.200 -0.041 0.000 2.268 700 E HA -0.125 4.228 4.350 0.006 0.000 0.195 700 E C 1.931 178.547 176.600 0.026 0.000 0.995 700 E CA 1.278 57.678 56.400 0.001 0.000 0.836 700 E CB 0.032 29.745 29.700 0.022 0.000 0.763 700 E HN 0.335 nan 8.360 nan 0.000 0.491 701 S N -0.603 115.108 115.700 0.019 0.000 2.474 701 S HA -0.002 4.471 4.470 0.006 0.000 0.235 701 S C 1.762 176.425 174.600 0.106 0.000 0.997 701 S CA 0.739 59.007 58.200 0.112 0.000 0.949 701 S CB 0.045 63.404 63.200 0.266 0.000 0.766 701 S HN 0.388 nan 8.310 nan 0.000 0.517 702 G N 0.227 109.070 108.800 0.073 0.000 2.176 702 G HA2 -0.292 3.671 3.960 0.006 0.000 0.253 702 G HA3 -0.292 3.671 3.960 0.006 0.000 0.253 702 G C 0.964 175.967 174.900 0.172 0.000 0.979 702 G CA 0.474 45.645 45.100 0.118 0.000 0.641 702 G HN 0.608 nan 8.290 nan 0.000 0.530 703 S N -0.267 115.490 115.700 0.096 0.000 2.447 703 S HA 0.116 4.589 4.470 0.006 0.000 0.233 703 S C 2.037 176.691 174.600 0.089 0.000 1.006 703 S CA 1.228 59.474 58.200 0.077 0.000 0.957 703 S CB -0.073 63.181 63.200 0.089 0.000 0.773 703 S HN 0.480 nan 8.310 nan 0.000 0.507 704 L N 0.768 122.024 121.223 0.056 0.000 2.592 704 L HA 0.214 4.558 4.340 0.006 0.000 0.227 704 L C 1.042 177.913 176.870 0.002 0.000 1.127 704 L CA -0.146 54.703 54.840 0.016 0.000 0.884 704 L CB 0.033 42.090 42.059 -0.003 0.000 1.065 704 L HN 0.103 nan 8.230 nan 0.000 0.457 705 S N 0.298 116.031 115.700 0.055 0.000 2.572 705 S HA 0.119 4.593 4.470 0.006 0.000 0.279 705 S C -1.482 173.088 174.600 -0.050 0.000 1.341 705 S CA -1.078 57.119 58.200 -0.005 0.000 1.043 705 S CB 0.922 64.114 63.200 -0.013 0.000 0.887 705 S HN -0.035 nan 8.310 nan 0.000 0.516 706 P HA 0.018 nan 4.420 nan 0.000 0.234 706 P C 0.917 178.139 177.300 -0.130 0.000 1.167 706 P CA 0.422 63.467 63.100 -0.091 0.000 0.763 706 P CB 0.111 31.764 31.700 -0.079 0.000 0.835 707 E N -0.984 119.079 120.200 -0.228 0.000 2.153 707 E HA -0.146 4.207 4.350 0.006 0.000 0.194 707 E C 0.448 176.833 176.600 -0.359 0.000 0.988 707 E CA 0.742 56.935 56.400 -0.346 0.000 0.811 707 E CB 0.073 29.467 29.700 -0.511 0.000 0.746 707 E HN 0.358 nan 8.360 nan 0.000 0.466 708 H N -1.202 117.841 119.070 -0.045 0.000 2.559 708 H HA 0.345 4.904 4.556 0.005 0.000 0.343 708 H C 0.387 175.678 175.328 -0.062 0.000 1.209 708 H CA -0.116 55.901 56.048 -0.052 0.000 1.287 708 H CB 0.722 30.461 29.762 -0.038 0.000 1.650 708 H HN 0.145 nan 8.280 nan 0.000 0.567 709 G N 0.572 109.416 108.800 0.073 0.000 2.716 709 G HA2 0.144 4.108 3.960 0.006 0.000 0.251 709 G HA3 0.144 4.108 3.960 0.006 0.000 0.251 709 G C -2.347 172.553 174.900 -0.001 0.000 1.224 709 G CA -0.784 44.318 45.100 0.002 0.000 0.891 709 G HN 0.330 nan 8.290 nan 0.000 0.561 710 P HA 0.109 nan 4.420 nan 0.000 0.268 710 P C 0.382 177.673 177.300 -0.014 0.000 1.205 710 P CA -0.422 62.649 63.100 -0.048 0.000 0.771 710 P CB 0.910 32.576 31.700 -0.058 0.000 0.858 711 V N 4.823 124.748 119.914 0.018 0.000 2.788 711 V HA -0.024 4.099 4.120 0.006 0.000 0.307 711 V C -0.153 175.980 176.094 0.065 0.000 1.069 711 V CA 0.260 62.598 62.300 0.063 0.000 1.173 711 V CB 0.522 32.420 31.823 0.126 0.000 0.925 711 V HN 0.167 nan 8.190 nan 0.000 0.492 712 V N 7.441 127.374 119.914 0.032 0.000 2.364 712 V HA 0.363 4.486 4.120 0.006 0.000 0.272 712 V C -0.029 176.103 176.094 0.064 0.000 1.036 712 V CA -0.328 61.976 62.300 0.007 0.000 0.880 712 V CB 1.369 33.116 31.823 -0.127 0.000 0.991 712 V HN 0.680 nan 8.190 nan 0.000 0.460 713 V N 5.847 125.793 119.914 0.054 0.000 2.459 713 V HA 0.632 4.756 4.120 0.006 0.000 0.295 713 V C -0.394 175.715 176.094 0.025 0.000 1.029 713 V CA -0.555 61.728 62.300 -0.029 0.000 0.874 713 V CB 1.531 33.312 31.823 -0.069 0.000 0.985 713 V HN 1.164 nan 8.190 nan 0.000 0.438 714 H N 2.200 121.215 119.070 -0.092 0.000 3.016 714 H HA 0.834 5.393 4.556 0.006 0.000 0.362 714 H C -0.254 174.991 175.328 -0.138 0.000 1.233 714 H CA -0.394 55.593 56.048 -0.101 0.000 1.124 714 H CB 1.476 31.186 29.762 -0.086 0.000 1.850 714 H HN 0.734 nan 8.280 nan 0.000 0.549 715 C N -0.016 119.235 119.300 -0.083 0.000 4.334 715 C HA 0.615 5.078 4.460 0.006 0.000 0.217 715 C C 1.971 177.012 174.990 0.084 0.000 3.698 715 C CA 0.201 59.136 59.018 -0.137 0.000 1.802 715 C CB 0.873 28.433 27.740 -0.299 0.000 4.505 715 C HN 0.838 nan 8.230 nan 0.000 0.490 716 S N 0.341 116.052 115.700 0.019 0.000 2.341 716 S HA 0.155 4.628 4.470 0.006 0.000 0.216 716 S C 1.884 176.604 174.600 0.199 0.000 1.034 716 S CA 1.469 59.743 58.200 0.122 0.000 0.964 716 S CB -0.725 62.565 63.200 0.150 0.000 0.882 716 S HN 1.021 nan 8.310 nan 0.000 0.469 717 A N -0.397 122.521 122.820 0.162 0.000 2.095 717 A HA 0.499 4.822 4.320 0.006 0.000 0.212 717 A C 1.598 179.214 177.584 0.054 0.000 1.162 717 A CA 0.963 53.117 52.037 0.195 0.000 0.753 717 A CB -0.824 18.189 19.000 0.022 0.000 0.840 717 A HN 1.390 nan 8.150 nan 0.000 0.468 718 G N -0.295 108.496 108.800 -0.016 0.000 2.160 718 G HA2 -0.278 3.686 3.960 0.006 0.000 0.244 718 G HA3 -0.278 3.686 3.960 0.006 0.000 0.244 718 G C 0.638 175.498 174.900 -0.067 0.000 1.022 718 G CA 0.886 45.964 45.100 -0.038 0.000 0.741 718 G HN 1.347 nan 8.290 nan 0.000 0.508 719 I N -4.800 115.707 120.570 -0.105 0.000 4.046 719 I HA 0.486 4.659 4.170 0.006 0.000 0.285 719 I C 1.977 178.021 176.117 -0.121 0.000 1.183 719 I CA 0.901 62.146 61.300 -0.090 0.000 1.337 719 I CB -0.382 37.582 38.000 -0.061 0.000 1.478 719 I HN 0.051 nan 8.210 nan 0.000 0.452 720 G N 1.724 110.393 108.800 -0.218 0.000 2.551 720 G HA2 -0.031 3.932 3.960 0.006 0.000 0.214 720 G HA3 -0.031 3.932 3.960 0.006 0.000 0.214 720 G C 1.656 176.376 174.900 -0.299 0.000 1.250 720 G CA 0.610 45.556 45.100 -0.256 0.000 0.825 720 G HN 0.231 nan 8.290 nan 0.000 0.549 721 R N 0.387 120.561 120.500 -0.544 0.000 2.075 721 R HA 0.030 4.373 4.340 0.006 0.000 0.232 721 R C 3.035 178.990 176.300 -0.574 0.000 1.126 721 R CA 1.331 56.854 56.100 -0.962 0.000 0.963 721 R CB -0.426 28.883 30.300 -1.652 0.000 0.858 721 R HN 0.282 nan 8.270 nan 0.000 0.435 722 S N 0.150 115.628 115.700 -0.370 0.000 2.370 722 S HA -0.147 4.326 4.470 0.006 0.000 0.226 722 S C 2.046 176.621 174.600 -0.042 0.000 1.033 722 S CA 1.486 59.583 58.200 -0.172 0.000 1.011 722 S CB -0.538 62.578 63.200 -0.139 0.000 0.852 722 S HN 0.647 nan 8.310 nan 0.000 0.457 723 G N 0.949 109.716 108.800 -0.056 0.000 2.408 723 G HA2 -0.167 3.797 3.960 0.006 0.000 0.217 723 G HA3 -0.167 3.797 3.960 0.006 0.000 0.217 723 G C 1.445 176.381 174.900 0.060 0.000 1.150 723 G CA 1.427 46.530 45.100 0.004 0.000 0.776 723 G HN 0.500 nan 8.290 nan 0.000 0.542 724 T N 0.708 115.315 114.554 0.088 0.000 2.777 724 T HA -0.102 4.252 4.350 0.006 0.000 0.266 724 T C 1.914 176.791 174.700 0.295 0.000 1.040 724 T CA 1.069 63.282 62.100 0.189 0.000 1.141 724 T CB -0.297 68.753 68.868 0.303 0.000 0.868 724 T HN 0.259 nan 8.240 nan 0.000 0.444 725 F N 1.562 121.678 119.950 0.277 0.000 2.069 725 F HA -0.198 4.332 4.527 0.005 0.000 0.298 725 F C 2.439 178.333 175.800 0.155 0.000 1.113 725 F CA 1.128 59.377 58.000 0.414 0.000 1.214 725 F CB -0.684 38.500 39.000 0.307 0.000 0.978 725 F HN 0.156 nan 8.300 nan 0.000 0.474 726 C N 0.171 119.514 119.300 0.071 0.000 2.440 726 C HA -0.111 4.352 4.460 0.006 0.000 0.278 726 C C 2.623 177.497 174.990 -0.193 0.000 1.295 726 C CA 0.694 59.490 59.018 -0.369 0.000 1.738 726 C CB -1.495 25.839 27.740 -0.677 0.000 1.987 726 C HN 0.652 nan 8.230 nan 0.000 0.492 727 L N 2.017 123.220 121.223 -0.034 0.000 2.012 727 L HA -0.086 4.257 4.340 0.006 0.000 0.210 727 L C 2.599 179.498 176.870 0.048 0.000 1.073 727 L CA 2.402 57.264 54.840 0.036 0.000 0.748 727 L CB -0.897 41.208 42.059 0.076 0.000 0.891 727 L HN 0.275 nan 8.230 nan 0.000 0.431 728 A N -0.971 121.878 122.820 0.048 0.000 1.898 728 A HA -0.261 4.063 4.320 0.006 0.000 0.216 728 A C 2.081 179.686 177.584 0.035 0.000 1.181 728 A CA 1.806 53.886 52.037 0.072 0.000 0.620 728 A CB -1.002 18.097 19.000 0.165 0.000 0.819 728 A HN 0.574 nan 8.150 nan 0.000 0.442 729 D N -1.000 119.353 120.400 -0.079 0.000 2.084 729 D HA -0.123 4.520 4.640 0.006 0.000 0.194 729 D C 1.970 178.314 176.300 0.074 0.000 0.990 729 D CA 2.088 56.046 54.000 -0.071 0.000 0.826 729 D CB -0.267 40.425 40.800 -0.181 0.000 0.971 729 D HN 0.323 nan 8.370 nan 0.000 0.453 730 T N -0.915 113.713 114.554 0.124 0.000 2.720 730 T HA -0.183 4.170 4.350 0.006 0.000 0.268 730 T C 2.182 176.953 174.700 0.119 0.000 1.037 730 T CA 1.364 63.561 62.100 0.161 0.000 1.144 730 T CB -0.642 68.341 68.868 0.192 0.000 0.864 730 T HN 0.304 nan 8.240 nan 0.000 0.444 731 C N 0.719 120.084 119.300 0.109 0.000 2.435 731 C HA 0.131 4.594 4.460 0.006 0.000 0.279 731 C C 2.674 177.738 174.990 0.124 0.000 1.321 731 C CA 0.173 59.262 59.018 0.117 0.000 1.752 731 C CB -1.362 26.456 27.740 0.130 0.000 1.959 731 C HN 0.516 nan 8.230 nan 0.000 0.500 732 L N 0.173 121.467 121.223 0.119 0.000 2.027 732 L HA -0.150 4.193 4.340 0.006 0.000 0.206 732 L C 2.517 179.454 176.870 0.113 0.000 1.074 732 L CA 1.419 56.336 54.840 0.129 0.000 0.745 732 L CB -0.550 41.591 42.059 0.136 0.000 0.898 732 L HN 0.348 nan 8.230 nan 0.000 0.433 733 L N -0.638 120.642 121.223 0.096 0.000 2.079 733 L HA -0.255 4.088 4.340 0.006 0.000 0.210 733 L C 2.459 179.372 176.870 0.072 0.000 1.081 733 L CA 1.216 56.101 54.840 0.075 0.000 0.752 733 L CB -0.412 41.686 42.059 0.065 0.000 0.896 733 L HN 0.276 nan 8.230 nan 0.000 0.433 734 L N -1.301 119.972 121.223 0.083 0.000 2.109 734 L HA -0.180 4.163 4.340 0.006 0.000 0.207 734 L C 2.576 179.492 176.870 0.076 0.000 1.086 734 L CA 1.122 56.008 54.840 0.075 0.000 0.760 734 L CB -0.301 41.807 42.059 0.081 0.000 0.910 734 L HN 0.293 nan 8.230 nan 0.000 0.437 735 M N -0.761 118.898 119.600 0.098 0.000 2.374 735 M HA -0.201 4.282 4.480 0.006 0.000 0.264 735 M C 1.476 177.834 176.300 0.096 0.000 1.067 735 M CA 1.468 56.831 55.300 0.106 0.000 1.103 735 M CB -0.322 32.375 32.600 0.163 0.000 1.402 735 M HN 0.211 nan 8.290 nan 0.000 0.444 736 D N 0.401 120.853 120.400 0.087 0.000 2.259 736 D HA -0.108 4.535 4.640 0.006 0.000 0.216 736 D C 1.824 178.151 176.300 0.045 0.000 0.961 736 D CA 0.953 54.994 54.000 0.068 0.000 0.878 736 D CB 0.202 41.039 40.800 0.062 0.000 1.009 736 D HN 0.165 nan 8.370 nan 0.000 0.490 737 K N 0.238 120.663 120.400 0.042 0.000 2.211 737 K HA -0.014 4.309 4.320 0.006 0.000 0.203 737 K C 0.548 177.164 176.600 0.026 0.000 1.050 737 K CA 0.705 57.010 56.287 0.030 0.000 0.945 737 K CB 0.024 32.541 32.500 0.029 0.000 0.732 737 K HN -0.052 nan 8.250 nan 0.000 0.451 738 R N 0.716 121.234 120.500 0.031 0.000 2.528 738 R HA 0.147 4.490 4.340 0.006 0.000 0.271 738 R C 0.851 177.160 176.300 0.014 0.000 1.056 738 R CA -0.301 55.813 56.100 0.023 0.000 1.117 738 R CB 0.780 31.096 30.300 0.026 0.000 1.085 738 R HN 0.112 nan 8.270 nan 0.000 0.530 739 K N 0.553 120.957 120.400 0.006 0.000 2.097 739 K HA -0.118 4.205 4.320 0.006 0.000 0.205 739 K C -0.327 176.265 176.600 -0.014 0.000 1.050 739 K CA 1.396 57.682 56.287 -0.002 0.000 0.938 739 K CB 0.194 32.693 32.500 -0.002 0.000 0.718 739 K HN 0.396 nan 8.250 nan 0.000 0.442 740 D N -0.374 120.017 120.400 -0.016 0.000 2.454 740 D HA 0.191 4.834 4.640 0.006 0.000 0.247 740 D C -2.137 174.139 176.300 -0.041 0.000 1.129 740 D CA -2.264 51.714 54.000 -0.037 0.000 0.877 740 D CB 1.818 42.601 40.800 -0.029 0.000 1.082 740 D HN -0.107 nan 8.370 nan 0.000 0.537 741 P HA -0.145 nan 4.420 nan 0.000 0.219 741 P C 1.078 178.346 177.300 -0.054 0.000 1.146 741 P CA 0.869 63.926 63.100 -0.072 0.000 0.808 741 P CB 0.188 31.759 31.700 -0.214 0.000 0.779 742 S N -1.339 114.308 115.700 -0.089 0.000 2.561 742 S HA -0.029 4.445 4.470 0.006 0.000 0.225 742 S C 1.793 176.399 174.600 0.010 0.000 0.977 742 S CA 0.730 58.913 58.200 -0.028 0.000 0.926 742 S CB -1.236 61.933 63.200 -0.053 0.000 0.769 742 S HN 0.225 nan 8.310 nan 0.000 0.533 743 S N 0.694 116.396 115.700 0.004 0.000 2.527 743 S HA 0.149 4.622 4.470 0.006 0.000 0.222 743 S C 0.527 175.146 174.600 0.030 0.000 0.985 743 S CA -0.195 58.013 58.200 0.014 0.000 0.921 743 S CB -0.592 62.613 63.200 0.008 0.000 0.772 743 S HN 0.297 nan 8.310 nan 0.000 0.529 744 V N 3.528 123.470 119.914 0.047 0.000 2.415 744 V HA 0.227 4.351 4.120 0.006 0.000 0.267 744 V C -0.004 176.121 176.094 0.052 0.000 1.042 744 V CA -0.279 62.058 62.300 0.062 0.000 1.000 744 V CB 0.475 32.353 31.823 0.091 0.000 1.015 744 V HN 0.352 nan 8.190 nan 0.000 0.478 745 D N 4.997 125.418 120.400 0.035 0.000 2.428 745 D HA 0.281 4.924 4.640 0.006 0.000 0.221 745 D C 1.115 177.422 176.300 0.012 0.000 1.123 745 D CA -0.292 53.712 54.000 0.008 0.000 0.869 745 D CB 1.006 41.811 40.800 0.010 0.000 1.032 745 D HN 0.440 nan 8.370 nan 0.000 0.506 746 I N 3.042 123.599 120.570 -0.022 0.000 2.335 746 I HA -0.260 3.914 4.170 0.006 0.000 0.251 746 I C 2.341 178.478 176.117 0.035 0.000 1.129 746 I CA 0.791 62.095 61.300 0.007 0.000 1.402 746 I CB -0.106 37.871 38.000 -0.039 0.000 1.069 746 I HN 0.386 nan 8.210 nan 0.000 0.424 747 K N 2.013 122.422 120.400 0.015 0.000 2.026 747 K HA -0.208 4.116 4.320 0.006 0.000 0.208 747 K C 2.117 178.749 176.600 0.052 0.000 1.048 747 K CA 1.573 57.884 56.287 0.041 0.000 0.929 747 K CB -0.031 32.481 32.500 0.020 0.000 0.713 747 K HN 0.167 nan 8.250 nan 0.000 0.439 748 K N 0.274 120.699 120.400 0.042 0.000 2.057 748 K HA -0.094 4.229 4.320 0.006 0.000 0.207 748 K C 2.029 178.675 176.600 0.078 0.000 1.049 748 K CA 1.481 57.799 56.287 0.053 0.000 0.931 748 K CB -0.009 32.517 32.500 0.043 0.000 0.714 748 K HN 0.018 nan 8.250 nan 0.000 0.440 749 V N 1.457 121.420 119.914 0.083 0.000 2.358 749 V HA -0.222 3.901 4.120 0.006 0.000 0.246 749 V C 2.141 178.312 176.094 0.128 0.000 1.047 749 V CA 1.293 63.658 62.300 0.108 0.000 1.035 749 V CB -0.387 31.497 31.823 0.103 0.000 0.658 749 V HN 0.253 nan 8.190 nan 0.000 0.452 750 L N -0.234 121.059 121.223 0.116 0.000 2.017 750 L HA -0.123 4.221 4.340 0.006 0.000 0.208 750 L C 2.206 179.161 176.870 0.140 0.000 1.073 750 L CA 1.825 56.743 54.840 0.131 0.000 0.745 750 L CB -0.625 41.512 42.059 0.131 0.000 0.894 750 L HN 0.192 nan 8.230 nan 0.000 0.432 751 L N -0.535 120.758 121.223 0.116 0.000 2.042 751 L HA -0.254 4.090 4.340 0.006 0.000 0.210 751 L C 2.602 179.556 176.870 0.140 0.000 1.076 751 L CA 1.815 56.721 54.840 0.109 0.000 0.749 751 L CB -0.631 41.472 42.059 0.072 0.000 0.893 751 L HN 0.456 nan 8.230 nan 0.000 0.432 752 E N 0.243 120.535 120.200 0.152 0.000 2.058 752 E HA -0.279 4.074 4.350 0.006 0.000 0.194 752 E C 2.356 179.150 176.600 0.323 0.000 0.997 752 E CA 1.531 58.051 56.400 0.199 0.000 0.801 752 E CB -0.073 29.748 29.700 0.201 0.000 0.746 752 E HN 0.400 nan 8.360 nan 0.000 0.450 753 M N -0.092 119.704 119.600 0.326 0.000 2.108 753 M HA -0.153 4.331 4.480 0.006 0.000 0.261 753 M C 2.364 178.916 176.300 0.420 0.000 1.066 753 M CA 1.399 56.945 55.300 0.410 0.000 1.107 753 M CB -0.197 32.550 32.600 0.246 0.000 1.356 753 M HN 0.037 nan 8.290 nan 0.000 0.406 754 R N 0.147 120.824 120.500 0.293 0.000 2.293 754 R HA -0.104 4.239 4.340 0.006 0.000 0.219 754 R C 1.743 178.285 176.300 0.403 0.000 1.091 754 R CA 0.800 57.076 56.100 0.294 0.000 1.004 754 R CB -0.119 30.307 30.300 0.209 0.000 0.865 754 R HN 0.380 nan 8.270 nan 0.000 0.469 755 K N -0.742 119.832 120.400 0.290 0.000 2.365 755 K HA -0.076 4.247 4.320 0.006 0.000 0.199 755 K C 0.857 177.572 176.600 0.193 0.000 1.045 755 K CA 1.007 57.404 56.287 0.183 0.000 0.962 755 K CB 0.181 32.561 32.500 -0.200 0.000 0.759 755 K HN 0.128 nan 8.250 nan 0.000 0.469 756 F N -0.337 119.895 119.950 0.470 0.000 2.653 756 F HA 0.233 4.762 4.527 0.005 0.000 0.288 756 F C 0.668 176.590 175.800 0.203 0.000 1.121 756 F CA -0.284 57.921 58.000 0.342 0.000 1.384 756 F CB 0.656 39.778 39.000 0.202 0.000 1.115 756 F HN -0.237 nan 8.300 nan 0.000 0.599 757 R N 1.113 121.787 120.500 0.289 0.000 2.561 757 R HA 0.384 4.727 4.340 0.006 0.000 0.266 757 R C -0.805 175.413 176.300 -0.135 0.000 1.091 757 R CA -0.721 55.274 56.100 -0.174 0.000 0.927 757 R CB 1.402 31.660 30.300 -0.071 0.000 1.240 757 R HN 0.104 nan 8.270 nan 0.000 0.449 758 M N 2.061 121.394 119.600 -0.446 0.000 2.252 758 M HA 0.340 4.823 4.480 0.006 0.000 0.333 758 M C 0.885 177.174 176.300 -0.018 0.000 1.111 758 M CA 1.360 56.601 55.300 -0.099 0.000 1.140 758 M CB 0.614 33.140 32.600 -0.122 0.000 1.538 758 M HN 0.836 nan 8.290 nan 0.000 0.448 759 G N 1.507 110.337 108.800 0.050 0.000 2.155 759 G HA2 -0.195 3.769 3.960 0.006 0.000 0.257 759 G HA3 -0.195 3.769 3.960 0.006 0.000 0.257 759 G C -0.280 174.663 174.900 0.073 0.000 0.983 759 G CA -0.188 44.947 45.100 0.057 0.000 0.676 759 G HN 0.647 nan 8.290 nan 0.000 0.528 760 L N 1.006 122.276 121.223 0.077 0.000 2.559 760 L HA 0.409 4.752 4.340 0.006 0.000 0.274 760 L C 1.477 178.420 176.870 0.120 0.000 1.205 760 L CA 0.341 55.225 54.840 0.074 0.000 0.907 760 L CB -0.343 41.770 42.059 0.089 0.000 1.153 760 L HN 0.468 nan 8.230 nan 0.000 0.490 761 I N 3.644 124.262 120.570 0.081 0.000 8.311 761 I HA -0.261 3.913 4.170 0.006 0.000 0.126 761 I C 0.627 176.840 176.117 0.161 0.000 1.853 761 I CA 0.084 61.443 61.300 0.097 0.000 2.041 761 I CB -0.290 37.799 38.000 0.147 0.000 3.804 761 I HN 0.694 nan 8.210 nan 0.000 0.170 762 Q N 3.100 122.927 119.800 0.045 0.000 2.319 762 Q HA 0.160 4.504 4.340 0.006 0.000 0.209 762 Q C 0.712 176.752 176.000 0.065 0.000 0.884 762 Q CA 1.170 57.062 55.803 0.149 0.000 0.938 762 Q CB 1.102 29.900 28.738 0.101 0.000 1.098 762 Q HN 0.875 nan 8.270 nan 0.000 0.517 763 T N -5.292 109.079 114.554 -0.305 0.000 2.883 763 T HA 0.640 4.994 4.350 0.006 0.000 0.301 763 T C 0.737 174.909 174.700 -0.881 0.000 1.158 763 T CA -0.168 61.657 62.100 -0.458 0.000 1.007 763 T CB 1.627 70.431 68.868 -0.106 0.000 1.186 763 T HN -0.110 nan 8.240 nan 0.000 0.499 764 A N 0.789 123.207 122.820 -0.671 0.000 1.972 764 A HA -0.056 4.268 4.320 0.006 0.000 0.219 764 A C 1.946 179.390 177.584 -0.233 0.000 1.169 764 A CA 1.823 53.666 52.037 -0.323 0.000 0.635 764 A CB -1.038 17.997 19.000 0.057 0.000 0.810 764 A HN 0.971 nan 8.150 nan 0.000 0.446 765 D N -0.776 119.502 120.400 -0.204 0.000 2.117 765 D HA -0.152 4.491 4.640 0.006 0.000 0.197 765 D C 2.137 178.334 176.300 -0.172 0.000 0.987 765 D CA 1.406 55.291 54.000 -0.191 0.000 0.829 765 D CB -0.054 40.680 40.800 -0.111 0.000 0.961 765 D HN 0.614 nan 8.370 nan 0.000 0.460 766 Q N 0.120 119.833 119.800 -0.146 0.000 2.084 766 Q HA -0.161 4.182 4.340 0.006 0.000 0.202 766 Q C 2.279 178.246 176.000 -0.055 0.000 0.978 766 Q CA 0.648 56.411 55.803 -0.067 0.000 0.844 766 Q CB -0.048 28.667 28.738 -0.038 0.000 0.898 766 Q HN 0.191 nan 8.270 nan 0.000 0.426 767 L N 1.091 122.236 121.223 -0.130 0.000 1.989 767 L HA -0.228 4.115 4.340 0.006 0.000 0.211 767 L C 2.450 179.220 176.870 -0.167 0.000 1.071 767 L CA 1.890 56.705 54.840 -0.043 0.000 0.749 767 L CB -0.451 41.658 42.059 0.085 0.000 0.890 767 L HN 0.071 nan 8.230 nan 0.000 0.431 768 R N -1.390 118.785 120.500 -0.543 0.000 2.091 768 R HA -0.269 4.074 4.340 0.006 0.000 0.238 768 R C 2.404 178.504 176.300 -0.333 0.000 1.136 768 R CA 2.161 57.618 56.100 -1.072 0.000 0.959 768 R CB -0.703 28.624 30.300 -1.622 0.000 0.856 768 R HN 0.453 nan 8.270 nan 0.000 0.437 769 F N 1.496 121.248 119.950 -0.331 0.000 2.134 769 F HA -0.225 4.305 4.527 0.005 0.000 0.299 769 F C 2.604 178.253 175.800 -0.251 0.000 1.097 769 F CA 1.918 59.750 58.000 -0.280 0.000 1.264 769 F CB -0.369 38.422 39.000 -0.349 0.000 1.001 769 F HN 0.184 nan 8.300 nan 0.000 0.479 770 S N -0.533 115.141 115.700 -0.042 0.000 2.370 770 S HA -0.335 4.138 4.470 0.006 0.000 0.226 770 S C 2.170 176.773 174.600 0.006 0.000 1.033 770 S CA 1.498 59.660 58.200 -0.063 0.000 1.011 770 S CB -1.700 61.526 63.200 0.044 0.000 0.852 770 S HN 0.663 nan 8.310 nan 0.000 0.457 771 Y N 0.969 121.248 120.300 -0.035 0.000 2.145 771 Y HA -0.137 4.416 4.550 0.006 0.000 0.286 771 Y C 2.454 178.336 175.900 -0.030 0.000 1.145 771 Y CA 1.097 59.264 58.100 0.111 0.000 1.148 771 Y CB -0.227 38.476 38.460 0.404 0.000 0.981 771 Y HN 0.340 nan 8.280 nan 0.000 0.507 772 L N 0.624 121.745 121.223 -0.171 0.000 2.017 772 L HA -0.189 4.154 4.340 0.006 0.000 0.208 772 L C 2.498 179.044 176.870 -0.540 0.000 1.073 772 L CA 2.176 56.676 54.840 -0.566 0.000 0.745 772 L CB -1.197 40.531 42.059 -0.552 0.000 0.894 772 L HN 0.251 nan 8.230 nan 0.000 0.432 773 A N -1.572 120.869 122.820 -0.632 0.000 1.969 773 A HA -0.112 4.211 4.320 0.006 0.000 0.218 773 A C 2.256 179.720 177.584 -0.201 0.000 1.169 773 A CA 1.750 53.494 52.037 -0.488 0.000 0.635 773 A CB -0.913 17.711 19.000 -0.627 0.000 0.810 773 A HN 0.310 nan 8.150 nan 0.000 0.445 774 V N 0.139 119.985 119.914 -0.114 0.000 2.307 774 V HA -0.237 3.886 4.120 0.006 0.000 0.245 774 V C 2.404 178.505 176.094 0.011 0.000 1.045 774 V CA 1.932 64.248 62.300 0.027 0.000 1.024 774 V CB -0.637 31.276 31.823 0.150 0.000 0.651 774 V HN 0.575 nan 8.190 nan 0.000 0.449 775 I N -0.326 120.183 120.570 -0.101 0.000 2.179 775 I HA -0.194 3.979 4.170 0.006 0.000 0.242 775 I C 2.672 178.669 176.117 -0.200 0.000 1.088 775 I CA 1.387 62.608 61.300 -0.133 0.000 1.357 775 I CB -0.441 37.356 38.000 -0.338 0.000 1.051 775 I HN 0.288 nan 8.210 nan 0.000 0.409 776 E N 0.914 120.975 120.200 -0.232 0.000 2.077 776 E HA -0.150 4.204 4.350 0.006 0.000 0.193 776 E C 2.294 178.849 176.600 -0.075 0.000 0.989 776 E CA 1.440 57.727 56.400 -0.189 0.000 0.800 776 E CB -0.602 28.969 29.700 -0.214 0.000 0.746 776 E HN 0.562 nan 8.360 nan 0.000 0.452 777 G N 1.024 109.811 108.800 -0.022 0.000 2.422 777 G HA2 -0.191 3.772 3.960 0.006 0.000 0.218 777 G HA3 -0.191 3.772 3.960 0.006 0.000 0.218 777 G C 1.702 176.706 174.900 0.173 0.000 1.146 777 G CA 1.134 46.325 45.100 0.152 0.000 0.769 777 G HN 0.385 nan 8.290 nan 0.000 0.547 778 A N 0.539 123.393 122.820 0.057 0.000 1.968 778 A HA 0.140 4.464 4.320 0.006 0.000 0.217 778 A C 2.256 179.710 177.584 -0.216 0.000 1.169 778 A CA 1.704 53.775 52.037 0.056 0.000 0.638 778 A CB -0.248 18.910 19.000 0.263 0.000 0.812 778 A HN 0.352 nan 8.150 nan 0.000 0.446 779 K N -1.404 118.692 120.400 -0.507 0.000 2.063 779 K HA -0.142 4.182 4.320 0.006 0.000 0.208 779 K C 1.705 178.192 176.600 -0.188 0.000 1.048 779 K CA 1.709 57.654 56.287 -0.570 0.000 0.928 779 K CB -0.325 31.902 32.500 -0.455 0.000 0.713 779 K HN 0.489 nan 8.250 nan 0.000 0.442 780 F N 1.814 121.665 119.950 -0.165 0.000 2.084 780 F HA -0.155 4.375 4.527 0.005 0.000 0.296 780 F C 2.004 177.737 175.800 -0.111 0.000 1.111 780 F CA 1.477 59.421 58.000 -0.093 0.000 1.224 780 F CB -0.174 38.828 39.000 0.005 0.000 0.991 780 F HN -0.039 nan 8.300 nan 0.000 0.471 781 I N -1.579 119.033 120.570 0.070 0.000 2.252 781 I HA -0.190 3.983 4.170 0.006 0.000 0.245 781 I C 1.950 178.028 176.117 -0.065 0.000 1.102 781 I CA 1.578 62.854 61.300 -0.039 0.000 1.385 781 I CB -0.652 37.354 38.000 0.011 0.000 1.064 781 I HN 0.121 nan 8.210 nan 0.000 0.414 782 M N 1.525 121.119 119.600 -0.011 0.000 2.568 782 M HA 0.283 4.766 4.480 0.006 0.000 0.226 782 M C 0.336 176.628 176.300 -0.014 0.000 1.148 782 M CA 0.084 55.403 55.300 0.032 0.000 1.007 782 M CB 0.495 33.203 32.600 0.179 0.000 1.651 782 M HN 0.447 nan 8.290 nan 0.000 0.488 783 G N -0.649 108.083 108.800 -0.113 0.000 2.845 783 G HA2 0.368 4.331 3.960 0.006 0.000 0.282 783 G HA3 0.368 4.331 3.960 0.006 0.000 0.282 783 G C -0.311 174.451 174.900 -0.229 0.000 1.546 783 G CA -0.430 44.587 45.100 -0.138 0.000 1.089 783 G HN 0.332 nan 8.290 nan 0.000 0.558 784 D N 0.862 121.154 120.400 -0.181 0.000 2.921 784 D HA -0.257 4.386 4.640 0.006 0.000 0.202 784 D C 1.110 177.244 176.300 -0.276 0.000 1.082 784 D CA 2.030 55.909 54.000 -0.202 0.000 1.014 784 D CB -0.921 39.763 40.800 -0.194 0.000 1.120 784 D HN 0.885 nan 8.370 nan 0.000 0.416 785 S N 0.000 115.480 115.700 -0.366 0.000 2.498 785 S HA 0.000 4.473 4.470 0.006 0.000 0.327 785 S CA 0.000 57.958 58.200 -0.403 0.000 1.107 785 S CB 0.000 63.073 63.200 -0.212 0.000 0.593 785 S HN 0.000 nan 8.310 nan 0.000 0.517