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 1q6n_1_A DATA FIRST_RESID 497 DATA SEQUENCE KLEFMEMEKE FEQIDKSGSW AAIYQDIRHE ASDFPCRVAK LPKNKNRNRY DATA SEQUENCE RDVSPFDHSR IKLHQEDNDY INASLIKMEE AQRSYILTQG PLPNTCGHFW DATA SEQUENCE EMVWEQKSRG VVMLNRVMEK GSLKCAQYWP 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 0.000 176.599 176.600 -0.001 0.000 0.988 497 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 497 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 498 L N 3.317 124.540 121.223 0.000 0.000 2.747 498 L HA 0.465 4.804 4.340 -0.001 0.000 0.248 498 L C 1.770 178.645 176.870 0.008 0.000 1.191 498 L CA 2.046 56.888 54.840 0.003 0.000 1.003 498 L CB -1.506 40.555 42.059 0.003 0.000 1.235 498 L HN 0.797 nan 8.230 nan 0.000 0.426 499 E N -2.024 118.182 120.200 0.008 0.000 2.427 499 E HA 0.021 4.370 4.350 -0.001 0.000 0.196 499 E C 1.720 178.330 176.600 0.017 0.000 1.028 499 E CA 1.275 57.683 56.400 0.013 0.000 0.864 499 E CB -0.784 28.922 29.700 0.011 0.000 0.813 499 E HN 0.779 nan 8.360 nan 0.000 0.514 500 F N 1.068 121.027 119.950 0.015 0.000 2.408 500 F HA 0.105 4.632 4.527 -0.001 0.000 0.300 500 F C 2.655 178.469 175.800 0.023 0.000 1.090 500 F CA 2.231 60.242 58.000 0.017 0.000 1.427 500 F CB -1.361 37.645 39.000 0.011 0.000 1.070 500 F HN 0.427 nan 8.300 nan 0.000 0.549 501 M N 0.053 119.666 119.600 0.022 0.000 2.117 501 M HA -0.040 4.440 4.480 -0.001 0.000 0.262 501 M C 1.939 178.262 176.300 0.039 0.000 1.065 501 M CA 2.504 57.820 55.300 0.027 0.000 1.114 501 M CB -1.582 31.031 32.600 0.022 0.000 1.361 501 M HN 0.503 nan 8.290 nan 0.000 0.408 502 E N 0.147 120.370 120.200 0.037 0.000 2.110 502 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 502 E C 1.936 178.575 176.600 0.065 0.000 0.988 502 E CA 2.038 58.465 56.400 0.044 0.000 0.804 502 E CB -0.357 29.364 29.700 0.034 0.000 0.745 502 E HN 0.787 nan 8.360 nan 0.000 0.458 503 M N -0.080 119.560 119.600 0.066 0.000 2.067 503 M HA -0.156 4.324 4.480 -0.001 0.000 0.260 503 M C 2.166 178.551 176.300 0.142 0.000 1.069 503 M CA 1.759 57.117 55.300 0.097 0.000 1.117 503 M CB -0.410 32.232 32.600 0.069 0.000 1.334 503 M HN 0.114 nan 8.290 nan 0.000 0.407 504 E N 0.312 120.571 120.200 0.098 0.000 2.160 504 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 504 E C 1.995 178.703 176.600 0.181 0.000 0.991 504 E CA 1.171 57.638 56.400 0.112 0.000 0.810 504 E CB -0.084 29.643 29.700 0.046 0.000 0.742 504 E HN 0.468 nan 8.360 nan 0.000 0.466 505 K N 0.701 121.178 120.400 0.129 0.000 2.001 505 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 505 K C 2.230 178.903 176.600 0.122 0.000 1.048 505 K CA 1.184 57.537 56.287 0.111 0.000 0.932 505 K CB -0.099 32.442 32.500 0.068 0.000 0.715 505 K HN 0.065 nan 8.250 nan 0.000 0.437 506 E N 0.366 120.637 120.200 0.118 0.000 2.130 506 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 506 E C 1.815 178.486 176.600 0.118 0.000 0.998 506 E CA 1.160 57.615 56.400 0.093 0.000 0.806 506 E CB -0.126 29.634 29.700 0.100 0.000 0.738 506 E HN 0.256 nan 8.360 nan 0.000 0.459 507 F N 1.405 121.414 119.950 0.100 0.000 2.102 507 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 507 F C 2.009 177.893 175.800 0.141 0.000 1.105 507 F CA 1.872 59.980 58.000 0.180 0.000 1.239 507 F CB 0.019 39.152 39.000 0.222 0.000 0.991 507 F HN 0.007 nan 8.300 nan 0.000 0.474 508 E N -0.293 120.094 120.200 0.312 0.000 2.153 508 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 508 E C 2.176 178.792 176.600 0.026 0.000 0.988 508 E CA 1.250 57.762 56.400 0.187 0.000 0.811 508 E CB -0.287 29.516 29.700 0.173 0.000 0.746 508 E HN 0.556 nan 8.360 nan 0.000 0.466 509 Q N 0.579 120.373 119.800 -0.011 0.000 2.079 509 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 509 Q C 2.145 178.032 176.000 -0.189 0.000 0.974 509 Q CA 1.214 56.973 55.803 -0.074 0.000 0.840 509 Q CB -0.005 28.698 28.738 -0.059 0.000 0.898 509 Q HN 0.330 nan 8.270 nan 0.000 0.430 510 I N 0.971 121.341 120.570 -0.334 0.000 2.179 510 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 510 I C 1.965 177.738 176.117 -0.574 0.000 1.088 510 I CA 1.165 62.076 61.300 -0.649 0.000 1.357 510 I CB -0.350 36.901 38.000 -1.249 0.000 1.051 510 I HN 0.202 nan 8.210 nan 0.000 0.409 511 D N 1.038 121.243 120.400 -0.324 0.000 2.092 511 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 511 D C 2.060 178.337 176.300 -0.038 0.000 0.994 511 D CA 1.425 55.414 54.000 -0.018 0.000 0.828 511 D CB -0.158 40.695 40.800 0.088 0.000 0.963 511 D HN 0.068 nan 8.370 nan 0.000 0.450 512 K N 0.839 121.210 120.400 -0.048 0.000 2.032 512 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 512 K C 1.748 178.314 176.600 -0.057 0.000 1.048 512 K CA 2.137 58.405 56.287 -0.032 0.000 0.927 512 K CB -0.765 31.722 32.500 -0.022 0.000 0.712 512 K HN 0.124 nan 8.250 nan 0.000 0.441 513 S N -0.876 114.762 115.700 -0.104 0.000 2.607 513 S HA 0.149 4.618 4.470 -0.001 0.000 0.224 513 S C 1.175 175.706 174.600 -0.115 0.000 0.969 513 S CA 0.303 58.439 58.200 -0.106 0.000 0.927 513 S CB -0.738 62.385 63.200 -0.128 0.000 0.772 513 S HN 0.628 nan 8.310 nan 0.000 0.533 514 G N 1.151 109.881 108.800 -0.115 0.000 2.305 514 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.287 514 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.287 514 G C 0.494 175.308 174.900 -0.142 0.000 1.036 514 G CA 0.425 45.477 45.100 -0.080 0.000 0.887 514 G HN 0.666 nan 8.290 nan 0.000 0.505 515 S N -1.433 114.078 115.700 -0.315 0.000 2.631 515 S HA 0.136 4.606 4.470 -0.001 0.000 0.217 515 S C 1.653 176.027 174.600 -0.377 0.000 0.958 515 S CA 0.535 58.538 58.200 -0.329 0.000 0.920 515 S CB -0.152 62.826 63.200 -0.370 0.000 0.776 515 S HN 0.647 nan 8.310 nan 0.000 0.517 516 W N 2.209 123.425 121.300 -0.139 0.000 2.358 516 W HA -0.105 4.555 4.660 -0.001 0.000 0.303 516 W C 2.636 179.134 176.519 -0.034 0.000 1.208 516 W CA 0.794 58.049 57.345 -0.150 0.000 1.274 516 W CB -0.375 28.977 29.460 -0.179 0.000 1.138 516 W HN 0.322 nan 8.180 nan 0.000 0.515 517 A N 0.366 123.292 122.820 0.176 0.000 1.972 517 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 517 A C 2.021 179.669 177.584 0.107 0.000 1.169 517 A CA 2.207 54.340 52.037 0.160 0.000 0.635 517 A CB -1.146 17.914 19.000 0.099 0.000 0.810 517 A HN 0.216 nan 8.150 nan 0.000 0.446 518 A N -0.010 122.824 122.820 0.023 0.000 1.872 518 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 518 A C 2.103 179.691 177.584 0.007 0.000 1.187 518 A CA 1.351 53.381 52.037 -0.012 0.000 0.614 518 A CB -0.567 18.395 19.000 -0.063 0.000 0.826 518 A HN 0.465 nan 8.150 nan 0.000 0.442 519 I N -1.898 118.675 120.570 0.004 0.000 2.179 519 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 519 I C 2.507 178.714 176.117 0.151 0.000 1.088 519 I CA 1.771 63.101 61.300 0.050 0.000 1.357 519 I CB -0.431 37.576 38.000 0.011 0.000 1.051 519 I HN 0.495 nan 8.210 nan 0.000 0.409 520 Y N 1.714 122.060 120.300 0.075 0.000 2.200 520 Y HA -0.306 4.244 4.550 -0.000 0.000 0.290 520 Y C 2.662 178.610 175.900 0.079 0.000 1.137 520 Y CA 1.929 60.089 58.100 0.099 0.000 1.163 520 Y CB -0.485 38.041 38.460 0.111 0.000 0.988 520 Y HN 0.165 nan 8.280 nan 0.000 0.518 521 Q N 0.549 120.327 119.800 -0.036 0.000 2.084 521 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 521 Q C 1.790 177.747 176.000 -0.072 0.000 0.978 521 Q CA 2.229 57.964 55.803 -0.113 0.000 0.844 521 Q CB -0.723 27.994 28.738 -0.035 0.000 0.898 521 Q HN 0.493 nan 8.270 nan 0.000 0.426 522 D N -0.721 119.665 120.400 -0.022 0.000 2.178 522 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 522 D C 1.663 177.989 176.300 0.043 0.000 0.980 522 D CA 1.151 55.157 54.000 0.010 0.000 0.842 522 D CB -0.102 40.702 40.800 0.007 0.000 0.948 522 D HN 0.427 nan 8.370 nan 0.000 0.472 523 I N -0.124 120.455 120.570 0.016 0.000 2.202 523 I HA -0.212 3.957 4.170 -0.001 0.000 0.242 523 I C 2.537 178.638 176.117 -0.027 0.000 1.091 523 I CA 0.873 62.190 61.300 0.029 0.000 1.368 523 I CB -0.141 37.910 38.000 0.086 0.000 1.058 523 I HN -0.049 nan 8.210 nan 0.000 0.410 524 R N -0.496 119.915 120.500 -0.149 0.000 2.091 524 R HA -0.251 4.089 4.340 -0.001 0.000 0.238 524 R C 2.355 178.635 176.300 -0.034 0.000 1.136 524 R CA 1.894 57.911 56.100 -0.138 0.000 0.959 524 R CB -0.597 29.559 30.300 -0.241 0.000 0.856 524 R HN 0.448 nan 8.270 nan 0.000 0.437 525 H N 0.720 119.739 119.070 -0.086 0.000 2.357 525 H HA -0.034 4.521 4.556 -0.001 0.000 0.301 525 H C 1.590 176.889 175.328 -0.047 0.000 1.082 525 H CA 1.445 57.458 56.048 -0.059 0.000 1.342 525 H CB 0.275 30.006 29.762 -0.052 0.000 1.389 525 H HN 0.061 nan 8.280 nan 0.000 0.511 526 E N 0.624 120.849 120.200 0.042 0.000 2.358 526 E HA 0.103 4.452 4.350 -0.001 0.000 0.195 526 E C 0.667 177.235 176.600 -0.053 0.000 1.010 526 E CA 0.558 56.953 56.400 -0.007 0.000 0.856 526 E CB -0.212 29.528 29.700 0.067 0.000 0.795 526 E HN 0.507 nan 8.360 nan 0.000 0.504 527 A N 1.819 124.618 122.820 -0.036 0.000 2.540 527 A HA 0.083 4.403 4.320 -0.001 0.000 0.239 527 A C 0.576 178.114 177.584 -0.077 0.000 1.061 527 A CA -0.025 52.007 52.037 -0.009 0.000 0.758 527 A CB 0.121 19.145 19.000 0.039 0.000 0.991 527 A HN 0.048 nan 8.150 nan 0.000 0.502 528 S N 1.154 116.802 115.700 -0.088 0.000 2.559 528 S HA 0.208 4.677 4.470 -0.001 0.000 0.282 528 S C -0.057 174.317 174.600 -0.376 0.000 1.336 528 S CA 0.269 58.272 58.200 -0.328 0.000 1.037 528 S CB 0.379 63.406 63.200 -0.287 0.000 0.853 528 S HN 0.779 nan 8.310 nan 0.000 0.523 529 D N 0.292 120.260 120.400 -0.721 0.000 2.696 529 D HA 0.600 5.239 4.640 -0.001 0.000 0.251 529 D C -1.411 174.389 176.300 -0.834 0.000 1.188 529 D CA -0.368 53.336 54.000 -0.494 0.000 0.876 529 D CB 0.503 41.146 40.800 -0.261 0.000 1.334 529 D HN 0.219 nan 8.370 nan 0.000 0.540 530 F N 2.561 122.240 119.950 -0.451 0.000 2.620 530 F HA 0.579 5.106 4.527 -0.000 0.000 0.320 530 F C -1.761 174.022 175.800 -0.028 0.000 1.069 530 F CA -1.682 56.097 58.000 -0.369 0.000 0.953 530 F CB 1.560 40.146 39.000 -0.690 0.000 1.322 530 F HN 0.108 nan 8.300 nan 0.000 0.479 531 P HA 0.185 nan 4.420 nan 0.000 0.274 531 P C -0.809 176.673 177.300 0.303 0.000 1.231 531 P CA -0.226 63.008 63.100 0.224 0.000 0.790 531 P CB 1.049 32.838 31.700 0.148 0.000 0.951 532 C N 2.313 121.755 119.300 0.238 0.000 3.114 532 C HA 0.269 4.728 4.460 -0.001 0.000 0.215 532 C C 1.983 177.039 174.990 0.109 0.000 1.759 532 C CA -0.482 58.660 59.018 0.206 0.000 1.455 532 C CB -0.923 26.936 27.740 0.198 0.000 2.528 532 C HN 0.627 nan 8.230 nan 0.000 0.511 533 R N 0.473 121.028 120.500 0.092 0.000 2.081 533 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 533 R C 1.874 178.170 176.300 -0.006 0.000 1.131 533 R CA 1.323 57.447 56.100 0.041 0.000 0.960 533 R CB -0.334 29.992 30.300 0.044 0.000 0.856 533 R HN 0.473 nan 8.270 nan 0.000 0.436 534 V N 1.467 121.385 119.914 0.006 0.000 2.343 534 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 534 V C 2.593 178.514 176.094 -0.287 0.000 1.051 534 V CA 1.901 64.162 62.300 -0.065 0.000 1.036 534 V CB -0.834 31.020 31.823 0.052 0.000 0.654 534 V HN 0.374 nan 8.190 nan 0.000 0.451 535 A N -0.271 122.409 122.820 -0.235 0.000 1.978 535 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 535 A C 2.107 179.505 177.584 -0.310 0.000 1.170 535 A CA 1.581 53.359 52.037 -0.433 0.000 0.636 535 A CB -0.327 18.684 19.000 0.019 0.000 0.810 535 A HN 0.424 nan 8.150 nan 0.000 0.448 536 K N -0.283 120.027 120.400 -0.150 0.000 2.426 536 K HA 0.251 4.570 4.320 -0.001 0.000 0.193 536 K C 0.324 176.860 176.600 -0.106 0.000 1.028 536 K CA -0.091 56.139 56.287 -0.095 0.000 1.047 536 K CB -0.571 31.911 32.500 -0.029 0.000 0.821 536 K HN 0.492 nan 8.250 nan 0.000 0.513 537 L N 2.014 123.148 121.223 -0.148 0.000 2.514 537 L HA -0.027 4.312 4.340 -0.001 0.000 0.280 537 L C -1.125 175.684 176.870 -0.102 0.000 1.223 537 L CA -1.039 53.735 54.840 -0.109 0.000 0.864 537 L CB 0.061 42.052 42.059 -0.113 0.000 1.118 537 L HN -0.083 nan 8.230 nan 0.000 0.494 538 P HA -0.211 nan 4.420 nan 0.000 0.216 538 P C 1.081 178.354 177.300 -0.046 0.000 1.153 538 P CA 1.371 64.445 63.100 -0.044 0.000 0.858 538 P CB 0.066 31.751 31.700 -0.025 0.000 0.789 539 K N -1.428 118.943 120.400 -0.048 0.000 2.442 539 K HA -0.037 4.283 4.320 -0.001 0.000 0.198 539 K C 1.054 177.627 176.600 -0.046 0.000 1.042 539 K CA 1.224 57.491 56.287 -0.034 0.000 0.958 539 K CB -0.532 31.955 32.500 -0.022 0.000 0.766 539 K HN 0.046 nan 8.250 nan 0.000 0.474 540 N N 1.203 119.837 118.700 -0.111 0.000 2.236 540 N HA 0.013 4.753 4.740 -0.001 0.000 0.196 540 N C 0.886 176.339 175.510 -0.094 0.000 1.114 540 N CA 0.238 53.194 53.050 -0.157 0.000 0.859 540 N CB 0.518 38.698 38.487 -0.513 0.000 0.982 540 N HN 0.317 nan 8.380 nan 0.000 0.493 541 K N 1.726 122.089 120.400 -0.061 0.000 2.074 541 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 541 K C 1.026 177.629 176.600 0.006 0.000 1.048 541 K CA 1.588 57.859 56.287 -0.027 0.000 0.926 541 K CB 0.082 32.572 32.500 -0.017 0.000 0.713 541 K HN 0.192 nan 8.250 nan 0.000 0.444 542 N N 0.236 118.947 118.700 0.019 0.000 2.515 542 N HA -0.085 4.655 4.740 -0.001 0.000 0.191 542 N C 0.637 176.182 175.510 0.059 0.000 1.182 542 N CA 0.530 53.599 53.050 0.031 0.000 0.879 542 N CB 0.041 38.548 38.487 0.033 0.000 0.984 542 N HN 0.206 nan 8.380 nan 0.000 0.453 543 R N -0.718 119.838 120.500 0.094 0.000 2.334 543 R HA 0.221 4.561 4.340 -0.001 0.000 0.212 543 R C -0.450 175.941 176.300 0.151 0.000 0.897 543 R CA -0.150 56.044 56.100 0.158 0.000 1.056 543 R CB 0.188 30.659 30.300 0.286 0.000 1.046 543 R HN 0.166 nan 8.270 nan 0.000 0.513 544 N N 1.044 119.806 118.700 0.104 0.000 2.408 544 N HA 0.102 4.841 4.740 -0.001 0.000 0.280 544 N C 0.241 175.729 175.510 -0.036 0.000 1.002 544 N CA -0.126 52.967 53.050 0.071 0.000 0.907 544 N CB 2.058 40.597 38.487 0.088 0.000 1.161 544 N HN 0.036 nan 8.380 nan 0.000 0.488 545 R N 2.007 122.428 120.500 -0.131 0.000 2.090 545 R HA -0.000 4.339 4.340 -0.001 0.000 0.228 545 R C -0.398 175.603 176.300 -0.497 0.000 1.110 545 R CA 1.323 57.192 56.100 -0.384 0.000 0.973 545 R CB 0.222 30.166 30.300 -0.592 0.000 0.869 545 R HN 0.486 nan 8.270 nan 0.000 0.440 546 Y N -0.717 119.602 120.300 0.032 0.000 2.425 546 Y HA 0.319 4.868 4.550 -0.001 0.000 0.344 546 Y C 0.749 176.669 175.900 0.034 0.000 0.969 546 Y CA -1.233 56.888 58.100 0.035 0.000 1.052 546 Y CB 1.451 39.934 38.460 0.039 0.000 1.215 546 Y HN -0.194 nan 8.280 nan 0.000 0.451 547 R N 0.714 121.331 120.500 0.195 0.000 2.096 547 R HA -0.189 4.150 4.340 -0.001 0.000 0.240 547 R C 0.057 176.419 176.300 0.103 0.000 1.139 547 R CA 2.457 58.626 56.100 0.115 0.000 0.952 547 R CB 0.060 30.415 30.300 0.092 0.000 0.854 547 R HN 0.782 nan 8.270 nan 0.000 0.436 548 D N -0.455 120.013 120.400 0.113 0.000 2.339 548 D HA 0.068 4.708 4.640 -0.001 0.000 0.217 548 D C -0.308 176.039 176.300 0.079 0.000 1.050 548 D CA 0.258 54.306 54.000 0.080 0.000 0.856 548 D CB 0.684 41.519 40.800 0.057 0.000 0.922 548 D HN -0.012 nan 8.370 nan 0.000 0.518 549 V N 1.175 121.157 119.914 0.113 0.000 2.318 549 V HA 0.361 4.481 4.120 -0.001 0.000 0.271 549 V C 0.093 176.233 176.094 0.077 0.000 1.030 549 V CA -0.296 62.056 62.300 0.087 0.000 0.844 549 V CB 1.326 33.227 31.823 0.131 0.000 1.015 549 V HN -0.116 nan 8.190 nan 0.000 0.460 550 S N 6.614 122.327 115.700 0.022 0.000 2.548 550 S HA 0.667 5.137 4.470 -0.001 0.000 0.286 550 S C -2.805 171.753 174.600 -0.071 0.000 1.098 550 S CA -1.040 57.179 58.200 0.032 0.000 0.930 550 S CB 2.777 66.015 63.200 0.064 0.000 1.070 550 S HN 0.608 nan 8.310 nan 0.000 0.480 551 P HA 0.396 nan 4.420 nan 0.000 0.282 551 P C -1.009 176.279 177.300 -0.020 0.000 1.249 551 P CA -0.507 62.529 63.100 -0.106 0.000 0.806 551 P CB 0.319 32.008 31.700 -0.019 0.000 0.984 552 F N 1.334 121.316 119.950 0.052 0.000 2.506 552 F HA 0.022 4.548 4.527 -0.001 0.000 0.351 552 F C 1.923 177.726 175.800 0.005 0.000 1.136 552 F CA 0.273 58.307 58.000 0.057 0.000 1.298 552 F CB -0.426 38.587 39.000 0.022 0.000 1.145 552 F HN 0.307 nan 8.300 nan 0.000 0.593 553 D N 0.475 121.040 120.400 0.274 0.000 2.149 553 D HA -0.234 4.406 4.640 -0.001 0.000 0.198 553 D C 2.028 178.405 176.300 0.127 0.000 0.990 553 D CA 2.176 56.279 54.000 0.172 0.000 0.839 553 D CB -0.473 40.419 40.800 0.153 0.000 0.948 553 D HN 0.815 nan 8.370 nan 0.000 0.460 554 H N 0.150 119.254 119.070 0.056 0.000 2.456 554 H HA 0.017 4.572 4.556 -0.001 0.000 0.296 554 H C 1.535 176.892 175.328 0.047 0.000 1.079 554 H CA 1.840 57.877 56.048 -0.020 0.000 1.322 554 H CB -0.146 29.491 29.762 -0.209 0.000 1.388 554 H HN 0.065 nan 8.280 nan 0.000 0.538 555 S N 0.310 115.783 115.700 -0.378 0.000 2.578 555 S HA 0.125 4.594 4.470 -0.001 0.000 0.231 555 S C 0.756 175.331 174.600 -0.041 0.000 0.994 555 S CA -0.741 57.353 58.200 -0.176 0.000 0.956 555 S CB -0.084 62.977 63.200 -0.232 0.000 0.870 555 S HN 0.628 nan 8.310 nan 0.000 0.494 556 R N 1.347 121.836 120.500 -0.019 0.000 2.590 556 R HA 0.314 4.653 4.340 -0.001 0.000 0.274 556 R C -0.299 175.986 176.300 -0.024 0.000 1.061 556 R CA -0.514 55.577 56.100 -0.015 0.000 1.081 556 R CB 0.163 30.482 30.300 0.031 0.000 0.984 556 R HN 0.118 nan 8.270 nan 0.000 0.448 557 I N 2.740 123.268 120.570 -0.071 0.000 2.441 557 I HA 0.122 4.292 4.170 -0.001 0.000 0.287 557 I C 0.460 176.531 176.117 -0.076 0.000 1.049 557 I CA -0.193 61.063 61.300 -0.073 0.000 1.381 557 I CB 1.022 38.949 38.000 -0.122 0.000 1.409 557 I HN 0.663 nan 8.210 nan 0.000 0.523 558 K N 6.405 126.798 120.400 -0.012 0.000 2.159 558 K HA 0.551 4.871 4.320 -0.001 0.000 0.266 558 K C -0.697 175.912 176.600 0.016 0.000 0.975 558 K CA -0.704 55.597 56.287 0.023 0.000 0.865 558 K CB 1.824 34.381 32.500 0.095 0.000 1.087 558 K HN 0.404 nan 8.250 nan 0.000 0.446 559 L N 3.341 124.552 121.223 -0.021 0.000 2.349 559 L HA 0.195 4.535 4.340 -0.001 0.000 0.275 559 L C 0.396 177.338 176.870 0.121 0.000 1.115 559 L CA -0.380 54.428 54.840 -0.053 0.000 0.820 559 L CB 0.401 42.421 42.059 -0.066 0.000 1.135 559 L HN 0.619 nan 8.230 nan 0.000 0.445 560 H N 2.796 121.883 119.070 0.028 0.000 2.768 560 H HA 0.115 4.670 4.556 -0.001 0.000 0.219 560 H C -0.353 174.999 175.328 0.041 0.000 1.898 560 H CA -0.475 55.596 56.048 0.038 0.000 1.313 560 H CB -0.015 29.780 29.762 0.054 0.000 1.701 560 H HN 0.499 nan 8.280 nan 0.000 0.534 561 Q N -0.002 119.883 119.800 0.141 0.000 2.347 561 Q HA 0.254 4.594 4.340 -0.001 0.000 0.271 561 Q C -0.233 175.811 176.000 0.074 0.000 1.064 561 Q CA -0.857 55.003 55.803 0.095 0.000 0.800 561 Q CB 1.967 30.754 28.738 0.082 0.000 1.304 561 Q HN 0.307 nan 8.270 nan 0.000 0.438 562 E N 1.402 121.638 120.200 0.060 0.000 2.204 562 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 562 E C 0.643 177.268 176.600 0.042 0.000 0.989 562 E CA 1.002 57.429 56.400 0.046 0.000 0.824 562 E CB 0.299 30.021 29.700 0.038 0.000 0.756 562 E HN 0.646 nan 8.360 nan 0.000 0.477 563 D N 0.800 121.228 120.400 0.046 0.000 2.127 563 D HA -0.109 4.530 4.640 -0.001 0.000 0.206 563 D C 0.585 176.907 176.300 0.038 0.000 0.989 563 D CA 1.026 55.051 54.000 0.042 0.000 0.877 563 D CB 0.038 40.869 40.800 0.051 0.000 1.042 563 D HN -0.027 nan 8.370 nan 0.000 0.455 564 N N 0.287 119.007 118.700 0.034 0.000 2.448 564 N HA 0.042 4.781 4.740 -0.001 0.000 0.279 564 N C -0.884 174.633 175.510 0.011 0.000 1.025 564 N CA -0.387 52.678 53.050 0.026 0.000 0.898 564 N CB 1.494 39.990 38.487 0.015 0.000 1.303 564 N HN -0.017 nan 8.380 nan 0.000 0.495 565 D N 2.167 122.592 120.400 0.040 0.000 2.328 565 D HA -0.074 4.565 4.640 -0.001 0.000 0.226 565 D C -0.041 176.267 176.300 0.013 0.000 1.066 565 D CA -0.006 54.013 54.000 0.033 0.000 0.861 565 D CB -0.524 40.316 40.800 0.066 0.000 0.912 565 D HN 0.409 nan 8.370 nan 0.000 0.521 566 Y N 1.079 121.318 120.300 -0.103 0.000 2.359 566 Y HA 0.420 4.969 4.550 -0.001 0.000 0.334 566 Y C -0.465 175.335 175.900 -0.166 0.000 1.058 566 Y CA -0.789 57.245 58.100 -0.109 0.000 1.244 566 Y CB 0.421 38.831 38.460 -0.083 0.000 1.187 566 Y HN 0.005 nan 8.280 nan 0.000 0.510 567 I N 6.248 126.198 120.570 -1.034 0.000 2.686 567 I HA 0.299 4.469 4.170 -0.001 0.000 0.295 567 I C -1.141 174.349 176.117 -1.045 0.000 1.114 567 I CA -0.937 59.858 61.300 -0.842 0.000 1.038 567 I CB 1.665 39.426 38.000 -0.398 0.000 1.238 567 I HN 0.623 nan 8.210 nan 0.000 0.420 568 N N 6.330 124.641 118.700 -0.648 0.000 2.739 568 N HA 0.458 5.197 4.740 -0.001 0.000 0.266 568 N C -1.214 174.166 175.510 -0.216 0.000 1.168 568 N CA 0.204 53.057 53.050 -0.328 0.000 1.055 568 N CB 0.217 38.664 38.487 -0.066 0.000 1.393 568 N HN 0.673 nan 8.380 nan 0.000 0.514 569 A N 1.388 124.072 122.820 -0.227 0.000 2.574 569 A HA 0.698 5.018 4.320 -0.001 0.000 0.297 569 A C -0.990 176.525 177.584 -0.115 0.000 1.062 569 A CA -0.625 51.319 52.037 -0.153 0.000 0.686 569 A CB 1.253 20.142 19.000 -0.185 0.000 1.285 569 A HN 0.349 nan 8.150 nan 0.000 0.403 570 S N 0.402 116.059 115.700 -0.071 0.000 2.548 570 S HA 0.624 5.094 4.470 -0.001 0.000 0.286 570 S C -1.089 173.504 174.600 -0.011 0.000 1.098 570 S CA -0.536 57.642 58.200 -0.038 0.000 0.930 570 S CB 1.605 64.790 63.200 -0.025 0.000 1.070 570 S HN 1.057 nan 8.310 nan 0.000 0.480 571 L N 3.037 124.260 121.223 -0.001 0.000 2.260 571 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 571 L C -1.435 175.390 176.870 -0.075 0.000 1.057 571 L CA -0.264 54.562 54.840 -0.023 0.000 0.811 571 L CB -0.019 42.025 42.059 -0.025 0.000 1.184 571 L HN 0.519 nan 8.230 nan 0.000 0.429 572 I N 5.663 126.158 120.570 -0.125 0.000 2.312 572 I HA 0.336 4.506 4.170 -0.001 0.000 0.290 572 I C -0.113 175.710 176.117 -0.489 0.000 1.008 572 I CA -0.105 60.975 61.300 -0.367 0.000 1.226 572 I CB 1.000 38.998 38.000 -0.003 0.000 1.371 572 I HN 0.495 nan 8.210 nan 0.000 0.468 573 K N 7.192 126.966 120.400 -1.043 0.000 2.425 573 K HA 0.550 4.870 4.320 -0.001 0.000 0.259 573 K C -1.000 175.394 176.600 -0.344 0.000 0.978 573 K CA -0.651 55.329 56.287 -0.512 0.000 0.883 573 K CB 1.467 33.775 32.500 -0.321 0.000 1.110 573 K HN 0.328 nan 8.250 nan 0.000 0.436 574 M N 3.087 122.612 119.600 -0.124 0.000 2.080 574 M HA 0.162 4.642 4.480 -0.001 0.000 0.350 574 M C 0.913 177.222 176.300 0.015 0.000 1.143 574 M CA -0.164 55.145 55.300 0.014 0.000 1.064 574 M CB 0.620 33.272 32.600 0.087 0.000 1.429 574 M HN 0.640 nan 8.290 nan 0.000 0.418 575 E N 2.227 122.457 120.200 0.051 0.000 2.012 575 E HA -0.224 4.125 4.350 -0.001 0.000 0.197 575 E C 1.562 178.180 176.600 0.030 0.000 1.007 575 E CA 1.908 58.333 56.400 0.041 0.000 0.816 575 E CB 0.276 30.017 29.700 0.069 0.000 0.762 575 E HN 0.746 nan 8.360 nan 0.000 0.451 576 E N -0.427 119.800 120.200 0.044 0.000 2.058 576 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 576 E C 1.878 178.492 176.600 0.023 0.000 0.997 576 E CA 1.038 57.458 56.400 0.034 0.000 0.801 576 E CB -0.135 29.590 29.700 0.042 0.000 0.746 576 E HN 0.294 nan 8.360 nan 0.000 0.450 577 A N 0.265 123.102 122.820 0.030 0.000 2.121 577 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 577 A C 0.755 178.333 177.584 -0.010 0.000 1.154 577 A CA 1.014 53.063 52.037 0.020 0.000 0.679 577 A CB -0.217 18.811 19.000 0.047 0.000 0.795 577 A HN 0.453 nan 8.150 nan 0.000 0.458 578 Q N -1.929 117.859 119.800 -0.020 0.000 2.468 578 Q HA -0.211 4.129 4.340 -0.001 0.000 0.289 578 Q C -0.023 175.921 176.000 -0.094 0.000 1.299 578 Q CA 1.088 56.863 55.803 -0.047 0.000 0.838 578 Q CB -1.454 27.262 28.738 -0.036 0.000 1.195 578 Q HN 0.772 nan 8.270 nan 0.000 0.456 579 R N -0.394 120.025 120.500 -0.135 0.000 2.771 579 R HA 0.684 5.024 4.340 -0.001 0.000 0.274 579 R C -1.287 174.786 176.300 -0.378 0.000 0.987 579 R CA -0.397 55.530 56.100 -0.288 0.000 0.908 579 R CB 2.176 32.260 30.300 -0.361 0.000 1.213 579 R HN 0.048 nan 8.270 nan 0.000 0.468 580 S N 1.262 116.654 115.700 -0.513 0.000 2.542 580 S HA 0.672 5.141 4.470 -0.001 0.000 0.293 580 S C -1.875 172.400 174.600 -0.543 0.000 1.089 580 S CA -0.449 57.507 58.200 -0.406 0.000 0.961 580 S CB 1.020 64.088 63.200 -0.220 0.000 1.062 580 S HN 0.435 nan 8.310 nan 0.000 0.483 581 Y N 0.723 120.984 120.300 -0.065 0.000 2.534 581 Y HA 0.570 5.120 4.550 -0.001 0.000 0.345 581 Y C -0.435 175.435 175.900 -0.050 0.000 1.031 581 Y CA -0.894 57.191 58.100 -0.025 0.000 1.022 581 Y CB 1.057 39.531 38.460 0.023 0.000 1.292 581 Y HN 0.420 nan 8.280 nan 0.000 0.459 582 I N 3.877 124.516 120.570 0.115 0.000 2.362 582 I HA 0.326 4.495 4.170 -0.001 0.000 0.289 582 I C -1.251 174.887 176.117 0.036 0.000 0.994 582 I CA -0.720 60.594 61.300 0.023 0.000 1.158 582 I CB 1.249 39.214 38.000 -0.058 0.000 1.315 582 I HN 0.327 nan 8.210 nan 0.000 0.451 583 L N 6.117 127.352 121.223 0.020 0.000 2.296 583 L HA 0.595 4.934 4.340 -0.001 0.000 0.286 583 L C 0.111 176.974 176.870 -0.012 0.000 1.023 583 L CA 0.143 54.992 54.840 0.015 0.000 0.812 583 L CB 1.759 43.825 42.059 0.011 0.000 1.223 583 L HN 0.532 nan 8.230 nan 0.000 0.421 584 T N 1.394 115.955 114.554 0.011 0.000 2.812 584 T HA 0.512 4.862 4.350 -0.001 0.000 0.294 584 T C -1.076 173.635 174.700 0.018 0.000 1.159 584 T CA -0.638 61.453 62.100 -0.015 0.000 1.008 584 T CB 1.385 70.224 68.868 -0.047 0.000 1.289 584 T HN 0.643 nan 8.240 nan 0.000 0.514 585 Q N 0.748 120.530 119.800 -0.030 0.000 2.256 585 Q HA 0.619 4.958 4.340 -0.001 0.000 0.232 585 Q C 0.537 176.443 176.000 -0.157 0.000 0.965 585 Q CA -0.984 54.803 55.803 -0.027 0.000 0.908 585 Q CB 0.283 29.000 28.738 -0.035 0.000 1.209 585 Q HN 0.753 nan 8.270 nan 0.000 0.489 586 G N 1.812 110.553 108.800 -0.099 0.000 2.313 586 G HA2 0.275 4.234 3.960 -0.001 0.000 0.250 586 G HA3 0.275 4.234 3.960 -0.001 0.000 0.250 586 G C -2.362 172.326 174.900 -0.353 0.000 1.281 586 G CA -0.883 44.060 45.100 -0.262 0.000 0.917 586 G HN 0.442 nan 8.290 nan 0.000 0.501 587 P HA 0.067 nan 4.420 nan 0.000 0.266 587 P C 0.150 177.318 177.300 -0.220 0.000 1.193 587 P CA 0.022 62.852 63.100 -0.449 0.000 0.770 587 P CB 0.698 31.940 31.700 -0.762 0.000 0.836 588 L N 5.136 126.274 121.223 -0.141 0.000 2.431 588 L HA 0.318 4.657 4.340 -0.001 0.000 0.260 588 L C -1.216 175.626 176.870 -0.046 0.000 1.098 588 L CA -2.027 52.764 54.840 -0.082 0.000 0.800 588 L CB 0.620 42.643 42.059 -0.060 0.000 1.210 588 L HN 0.266 nan 8.230 nan 0.000 0.465 589 P HA -0.146 nan 4.420 nan 0.000 0.218 589 P C 0.450 177.755 177.300 0.008 0.000 1.146 589 P CA 1.192 64.294 63.100 0.003 0.000 0.813 589 P CB 0.034 31.734 31.700 0.000 0.000 0.778 590 N N -2.213 116.486 118.700 -0.002 0.000 2.236 590 N HA 0.013 4.752 4.740 -0.001 0.000 0.196 590 N C 0.588 176.055 175.510 -0.073 0.000 1.114 590 N CA 0.707 53.752 53.050 -0.009 0.000 0.859 590 N CB -0.706 37.799 38.487 0.030 0.000 0.982 590 N HN 0.141 nan 8.380 nan 0.000 0.493 591 T N -4.042 110.475 114.554 -0.062 0.000 3.132 591 T HA 0.241 4.590 4.350 -0.001 0.000 0.274 591 T C 1.395 175.999 174.700 -0.161 0.000 1.011 591 T CA -0.306 61.755 62.100 -0.065 0.000 0.899 591 T CB -0.903 68.046 68.868 0.135 0.000 1.089 591 T HN 0.088 nan 8.240 nan 0.000 0.543 592 C N 1.457 120.661 119.300 -0.159 0.000 2.440 592 C HA 0.189 4.648 4.460 -0.001 0.000 0.278 592 C C 3.057 177.800 174.990 -0.411 0.000 1.295 592 C CA 0.896 59.799 59.018 -0.192 0.000 1.738 592 C CB -1.280 26.512 27.740 0.087 0.000 1.987 592 C HN 0.775 nan 8.230 nan 0.000 0.492 593 G N 0.139 108.716 108.800 -0.372 0.000 2.421 593 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 593 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 593 G C 1.266 176.061 174.900 -0.176 0.000 1.171 593 G CA 1.022 45.927 45.100 -0.326 0.000 0.775 593 G HN 0.624 nan 8.290 nan 0.000 0.543 594 H N -0.336 118.697 119.070 -0.062 0.000 2.352 594 H HA -0.086 4.469 4.556 -0.001 0.000 0.299 594 H C 2.226 177.479 175.328 -0.125 0.000 1.097 594 H CA 1.177 57.181 56.048 -0.073 0.000 1.311 594 H CB -0.879 28.838 29.762 -0.075 0.000 1.377 594 H HN 0.420 nan 8.280 nan 0.000 0.504 595 F N 0.467 120.268 119.950 -0.248 0.000 2.069 595 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 595 F C 2.074 177.585 175.800 -0.481 0.000 1.113 595 F CA 1.390 59.114 58.000 -0.461 0.000 1.214 595 F CB -0.611 37.958 39.000 -0.718 0.000 0.978 595 F HN 0.033 nan 8.300 nan 0.000 0.474 596 W N 0.936 122.236 121.300 0.001 0.000 2.402 596 W HA -0.078 4.582 4.660 -0.001 0.000 0.286 596 W C 2.576 179.080 176.519 -0.024 0.000 1.221 596 W CA 1.154 58.482 57.345 -0.028 0.000 1.257 596 W CB -0.487 28.942 29.460 -0.051 0.000 1.120 596 W HN 0.166 nan 8.180 nan 0.000 0.551 597 E N 0.806 121.080 120.200 0.124 0.000 2.077 597 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 597 E C 2.131 178.752 176.600 0.036 0.000 0.989 597 E CA 1.640 58.110 56.400 0.117 0.000 0.800 597 E CB -0.348 29.396 29.700 0.073 0.000 0.746 597 E HN 0.332 nan 8.360 nan 0.000 0.452 598 M N 0.332 119.858 119.600 -0.122 0.000 2.132 598 M HA -0.134 4.345 4.480 -0.001 0.000 0.263 598 M C 2.029 178.203 176.300 -0.209 0.000 1.065 598 M CA 1.242 56.410 55.300 -0.220 0.000 1.122 598 M CB 0.061 32.467 32.600 -0.324 0.000 1.365 598 M HN 0.055 nan 8.290 nan 0.000 0.411 599 V N 0.261 120.021 119.914 -0.257 0.000 2.332 599 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 599 V C 2.171 178.273 176.094 0.013 0.000 1.055 599 V CA 2.227 64.433 62.300 -0.157 0.000 1.038 599 V CB -1.081 30.707 31.823 -0.057 0.000 0.651 599 V HN 0.767 nan 8.190 nan 0.000 0.450 600 W N 1.228 122.531 121.300 0.005 0.000 2.380 600 W HA -0.157 4.503 4.660 -0.001 0.000 0.317 600 W C 2.414 178.924 176.519 -0.016 0.000 1.196 600 W CA 2.051 59.414 57.345 0.030 0.000 1.307 600 W CB -0.362 29.133 29.460 0.058 0.000 1.157 600 W HN 0.351 nan 8.180 nan 0.000 0.483 601 E N -0.231 120.052 120.200 0.139 0.000 2.130 601 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 601 E C 1.938 178.490 176.600 -0.081 0.000 0.998 601 E CA 1.318 57.719 56.400 0.002 0.000 0.806 601 E CB -0.294 29.236 29.700 -0.284 0.000 0.738 601 E HN 0.276 nan 8.360 nan 0.000 0.459 602 Q N 0.080 119.809 119.800 -0.119 0.000 2.403 602 Q HA 0.041 4.380 4.340 -0.001 0.000 0.203 602 Q C 0.138 176.076 176.000 -0.103 0.000 0.932 602 Q CA 0.262 56.006 55.803 -0.097 0.000 0.945 602 Q CB 0.417 29.087 28.738 -0.115 0.000 1.045 602 Q HN 0.228 nan 8.270 nan 0.000 0.511 603 K N 0.263 120.563 120.400 -0.167 0.000 3.160 603 K HA -0.109 4.211 4.320 -0.001 0.000 0.280 603 K C -0.478 176.063 176.600 -0.099 0.000 1.154 603 K CA 0.382 56.561 56.287 -0.181 0.000 0.822 603 K CB -1.808 30.615 32.500 -0.127 0.000 1.239 603 K HN 0.094 nan 8.250 nan 0.000 0.489 604 S N 0.228 115.873 115.700 -0.091 0.000 2.579 604 S HA 0.128 4.598 4.470 -0.001 0.000 0.275 604 S C 1.297 175.858 174.600 -0.065 0.000 1.345 604 S CA 0.013 58.181 58.200 -0.054 0.000 1.031 604 S CB 1.338 64.501 63.200 -0.062 0.000 0.892 604 S HN 0.540 nan 8.310 nan 0.000 0.529 605 R N 0.649 121.086 120.500 -0.106 0.000 2.373 605 R HA 0.364 4.704 4.340 -0.001 0.000 0.221 605 R C 0.538 176.816 176.300 -0.037 0.000 0.893 605 R CA 0.116 56.106 56.100 -0.183 0.000 1.049 605 R CB 0.305 30.225 30.300 -0.633 0.000 1.119 605 R HN 0.574 nan 8.270 nan 0.000 0.535 606 G N 0.269 109.094 108.800 0.042 0.000 2.620 606 G HA2 0.574 4.533 3.960 -0.001 0.000 0.301 606 G HA3 0.574 4.533 3.960 -0.001 0.000 0.301 606 G C -1.721 173.286 174.900 0.179 0.000 1.347 606 G CA -0.557 44.645 45.100 0.170 0.000 0.971 606 G HN 0.000 nan 8.290 nan 0.000 0.488 607 V N 1.373 121.437 119.914 0.250 0.000 2.487 607 V HA 0.500 4.620 4.120 -0.001 0.000 0.298 607 V C -0.411 175.759 176.094 0.126 0.000 1.028 607 V CA -0.683 61.755 62.300 0.231 0.000 0.860 607 V CB 1.816 33.907 31.823 0.447 0.000 0.991 607 V HN 0.573 nan 8.190 nan 0.000 0.427 608 V N 6.203 126.134 119.914 0.028 0.000 2.357 608 V HA 0.491 4.611 4.120 -0.001 0.000 0.284 608 V C -0.083 175.863 176.094 -0.246 0.000 1.018 608 V CA -0.325 61.915 62.300 -0.099 0.000 0.841 608 V CB 1.489 33.114 31.823 -0.331 0.000 0.991 608 V HN 0.903 nan 8.190 nan 0.000 0.437 609 M N 5.565 124.988 119.600 -0.295 0.000 2.294 609 M HA 0.531 5.011 4.480 -0.001 0.000 0.335 609 M C -0.475 175.703 176.300 -0.202 0.000 1.079 609 M CA -0.353 54.623 55.300 -0.540 0.000 0.982 609 M CB 1.397 33.674 32.600 -0.537 0.000 1.651 609 M HN 0.581 nan 8.290 nan 0.000 0.437 610 L N 3.293 124.341 121.223 -0.292 0.000 2.858 610 L HA 0.239 4.579 4.340 -0.001 0.000 0.251 610 L C 0.517 177.357 176.870 -0.050 0.000 1.149 610 L CA -0.447 54.312 54.840 -0.134 0.000 0.955 610 L CB -0.335 41.495 42.059 -0.382 0.000 1.289 610 L HN 0.714 nan 8.230 nan 0.000 0.542 611 N N 0.719 119.404 118.700 -0.025 0.000 2.823 611 N HA 0.433 5.173 4.740 -0.001 0.000 0.324 611 N C -0.310 175.377 175.510 0.294 0.000 1.336 611 N CA -0.650 52.447 53.050 0.078 0.000 0.861 611 N CB 0.783 39.292 38.487 0.038 0.000 1.157 611 N HN -0.097 nan 8.380 nan 0.000 0.585 612 R N -0.830 119.825 120.500 0.258 0.000 2.888 612 R HA 0.537 4.876 4.340 -0.001 0.000 0.266 612 R C -0.458 175.996 176.300 0.258 0.000 1.020 612 R CA -1.119 55.173 56.100 0.320 0.000 0.963 612 R CB 1.691 32.115 30.300 0.208 0.000 1.197 612 R HN 0.496 nan 8.270 nan 0.000 0.481 613 V N -0.524 119.543 119.914 0.255 0.000 3.096 613 V HA 0.138 4.257 4.120 -0.001 0.000 0.306 613 V C 0.905 177.057 176.094 0.096 0.000 1.088 613 V CA -0.679 61.718 62.300 0.162 0.000 1.129 613 V CB 0.276 32.145 31.823 0.077 0.000 1.014 613 V HN 0.779 nan 8.190 nan 0.000 0.486 614 M N 2.181 121.819 119.600 0.065 0.000 2.554 614 M HA -0.101 4.378 4.480 -0.001 0.000 0.472 614 M C 0.593 176.914 176.300 0.035 0.000 1.632 614 M CA 0.724 56.048 55.300 0.040 0.000 0.957 614 M CB -0.610 31.997 32.600 0.012 0.000 2.034 614 M HN 0.946 nan 8.290 nan 0.000 0.511 615 E N 3.302 123.530 120.200 0.047 0.000 3.056 615 E HA 0.130 4.480 4.350 -0.001 0.000 0.275 615 E C 0.237 176.855 176.600 0.030 0.000 1.468 615 E CA 0.382 56.807 56.400 0.043 0.000 1.219 615 E CB 0.561 30.294 29.700 0.055 0.000 1.119 615 E HN 0.308 nan 8.360 nan 0.000 0.710 616 K N 0.215 120.633 120.400 0.029 0.000 2.832 616 K HA 0.363 4.682 4.320 -0.001 0.000 0.211 616 K C 0.054 176.670 176.600 0.027 0.000 1.112 616 K CA 0.081 56.382 56.287 0.022 0.000 1.108 616 K CB 1.008 33.518 32.500 0.017 0.000 0.899 616 K HN 0.500 nan 8.250 nan 0.000 0.464 617 G N -0.807 108.015 108.800 0.036 0.000 3.554 617 G HA2 0.158 4.117 3.960 -0.001 0.000 0.168 617 G HA3 0.158 4.117 3.960 -0.001 0.000 0.168 617 G C -0.548 174.385 174.900 0.054 0.000 1.271 617 G CA 0.025 45.151 45.100 0.043 0.000 1.339 617 G HN 0.130 nan 8.290 nan 0.000 0.731 618 S N -1.472 114.274 115.700 0.077 0.000 2.810 618 S HA 0.648 5.117 4.470 -0.001 0.000 0.315 618 S C 0.057 174.742 174.600 0.142 0.000 1.138 618 S CA -0.228 58.040 58.200 0.113 0.000 0.889 618 S CB 0.905 64.189 63.200 0.141 0.000 1.236 618 S HN 1.062 nan 8.310 nan 0.000 0.548 619 L N 0.425 121.784 121.223 0.227 0.000 3.634 619 L HA -0.215 4.125 4.340 -0.001 0.000 0.423 619 L C 0.320 177.280 176.870 0.151 0.000 1.253 619 L CA 0.620 55.604 54.840 0.241 0.000 0.885 619 L CB -1.122 41.047 42.059 0.182 0.000 1.789 619 L HN 0.668 nan 8.230 nan 0.000 0.904 620 K N -0.929 119.537 120.400 0.111 0.000 2.531 620 K HA 0.850 5.169 4.320 -0.001 0.000 0.265 620 K C -0.113 176.522 176.600 0.059 0.000 1.045 620 K CA -0.251 56.081 56.287 0.074 0.000 1.040 620 K CB 2.056 34.583 32.500 0.045 0.000 1.436 620 K HN 0.083 nan 8.250 nan 0.000 0.571 621 C N -0.086 119.245 119.300 0.052 0.000 3.259 621 C HA 0.545 5.004 4.460 -0.001 0.000 0.431 621 C C -0.711 174.316 174.990 0.060 0.000 0.967 621 C CA -0.223 58.827 59.018 0.053 0.000 1.175 621 C CB 0.445 28.268 27.740 0.137 0.000 1.566 621 C HN 1.005 nan 8.230 nan 0.000 0.615 622 A N 3.673 126.512 122.820 0.032 0.000 2.406 622 A HA 0.515 4.835 4.320 -0.001 0.000 0.243 622 A C 0.195 177.821 177.584 0.070 0.000 1.082 622 A CA 0.166 52.224 52.037 0.034 0.000 0.786 622 A CB 0.235 19.248 19.000 0.021 0.000 1.029 622 A HN 1.147 nan 8.150 nan 0.000 0.495 623 Q N 0.965 120.728 119.800 -0.061 0.000 2.452 623 Q HA 0.272 4.612 4.340 -0.001 0.000 0.230 623 Q C -0.270 175.626 176.000 -0.173 0.000 1.180 623 Q CA 0.395 56.012 55.803 -0.310 0.000 0.914 623 Q CB -0.410 28.107 28.738 -0.368 0.000 1.408 623 Q HN 0.697 nan 8.270 nan 0.000 0.520 624 Y N 1.788 122.078 120.300 -0.017 0.000 2.466 624 Y HA 0.351 4.900 4.550 -0.001 0.000 0.272 624 Y C -0.582 175.669 175.900 0.585 0.000 1.169 624 Y CA -1.192 57.061 58.100 0.255 0.000 1.285 624 Y CB -0.265 38.226 38.460 0.051 0.000 1.078 624 Y HN 0.428 nan 8.280 nan 0.000 0.523 625 W N -0.019 121.151 121.300 -0.217 0.000 2.950 625 W HA 0.796 5.455 4.660 -0.001 0.000 0.340 625 W C -3.242 173.185 176.519 -0.153 0.000 1.139 625 W CA -3.334 53.914 57.345 -0.162 0.000 1.188 625 W CB 0.594 29.821 29.460 -0.389 0.000 1.426 625 W HN -0.351 nan 8.180 nan 0.000 0.531 626 P HA 0.067 nan 4.420 nan 0.000 0.271 626 P C 0.167 177.381 177.300 -0.143 0.000 1.216 626 P CA 0.167 63.184 63.100 -0.138 0.000 0.771 626 P CB 1.080 32.738 31.700 -0.069 0.000 0.864 627 Q N 1.055 120.730 119.800 -0.208 0.000 2.398 627 Q HA 0.047 4.386 4.340 -0.001 0.000 0.204 627 Q C 0.067 176.042 176.000 -0.042 0.000 0.932 627 Q CA 0.919 56.643 55.803 -0.131 0.000 0.916 627 Q CB 0.221 28.851 28.738 -0.181 0.000 1.024 627 Q HN 0.474 nan 8.270 nan 0.000 0.504 628 K N -0.385 119.983 120.400 -0.054 0.000 2.375 628 K HA 0.189 4.508 4.320 -0.001 0.000 0.249 628 K C -0.189 176.390 176.600 -0.034 0.000 0.942 628 K CA -0.429 55.837 56.287 -0.036 0.000 0.806 628 K CB 1.772 34.244 32.500 -0.046 0.000 1.227 628 K HN -0.195 nan 8.250 nan 0.000 0.430 629 E N 1.538 121.724 120.200 -0.024 0.000 2.070 629 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 629 E C 1.446 178.023 176.600 -0.038 0.000 1.004 629 E CA 1.720 58.104 56.400 -0.026 0.000 0.805 629 E CB 0.138 29.826 29.700 -0.020 0.000 0.744 629 E HN 0.598 nan 8.360 nan 0.000 0.451 630 E N 0.517 120.694 120.200 -0.039 0.000 2.482 630 E HA -0.102 4.247 4.350 -0.001 0.000 0.196 630 E C -0.082 176.484 176.600 -0.057 0.000 1.047 630 E CA 0.575 56.948 56.400 -0.044 0.000 0.869 630 E CB 0.160 29.837 29.700 -0.038 0.000 0.836 630 E HN 0.034 nan 8.360 nan 0.000 0.520 631 K N 3.062 123.422 120.400 -0.066 0.000 2.655 631 K HA 0.124 4.444 4.320 -0.001 0.000 0.213 631 K C 0.367 176.905 176.600 -0.103 0.000 1.126 631 K CA -0.241 55.996 56.287 -0.084 0.000 1.076 631 K CB 0.629 33.077 32.500 -0.088 0.000 1.644 631 K HN 0.253 nan 8.250 nan 0.000 0.523 632 E N 1.720 121.857 120.200 -0.105 0.000 2.409 632 E HA 0.103 4.453 4.350 -0.001 0.000 0.257 632 E C -0.542 175.946 176.600 -0.187 0.000 1.150 632 E CA 0.002 56.324 56.400 -0.130 0.000 0.942 632 E CB 0.834 30.464 29.700 -0.116 0.000 0.979 632 E HN 0.190 nan 8.360 nan 0.000 0.447 633 M N 1.832 121.279 119.600 -0.255 0.000 2.364 633 M HA 0.442 4.922 4.480 -0.001 0.000 0.334 633 M C -0.433 175.519 176.300 -0.579 0.000 1.107 633 M CA -0.606 54.433 55.300 -0.434 0.000 0.988 633 M CB 1.554 33.845 32.600 -0.516 0.000 1.673 633 M HN 0.399 nan 8.290 nan 0.000 0.441 634 I N 2.959 123.177 120.570 -0.586 0.000 2.406 634 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 634 I C -1.274 174.504 176.117 -0.564 0.000 0.999 634 I CA -0.503 60.516 61.300 -0.468 0.000 1.124 634 I CB 1.391 39.251 38.000 -0.234 0.000 1.289 634 I HN 0.532 nan 8.210 nan 0.000 0.441 635 F N 5.291 125.231 119.950 -0.017 0.000 2.303 635 F HA 0.304 4.831 4.527 -0.001 0.000 0.368 635 F C 1.521 177.314 175.800 -0.011 0.000 1.105 635 F CA -0.545 57.460 58.000 0.007 0.000 1.153 635 F CB 0.426 39.463 39.000 0.062 0.000 1.362 635 F HN 0.497 nan 8.300 nan 0.000 0.511 636 E N 1.323 121.570 120.200 0.079 0.000 2.077 636 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 636 E C 1.580 178.218 176.600 0.063 0.000 0.989 636 E CA 1.589 58.015 56.400 0.043 0.000 0.800 636 E CB -0.084 29.623 29.700 0.012 0.000 0.746 636 E HN 0.669 nan 8.360 nan 0.000 0.452 637 D N 1.006 121.454 120.400 0.081 0.000 2.149 637 D HA -0.164 4.475 4.640 -0.001 0.000 0.198 637 D C 1.847 178.193 176.300 0.077 0.000 0.990 637 D CA 2.020 56.061 54.000 0.069 0.000 0.839 637 D CB -0.672 40.159 40.800 0.052 0.000 0.948 637 D HN 0.274 nan 8.370 nan 0.000 0.460 638 T N -4.081 110.531 114.554 0.097 0.000 3.054 638 T HA 0.110 4.460 4.350 -0.001 0.000 0.255 638 T C 0.597 175.325 174.700 0.046 0.000 1.035 638 T CA -0.003 62.145 62.100 0.081 0.000 0.941 638 T CB -0.749 68.175 68.868 0.093 0.000 1.026 638 T HN 0.324 nan 8.240 nan 0.000 0.533 639 N N 0.789 119.520 118.700 0.052 0.000 2.727 639 N HA -0.124 4.616 4.740 -0.001 0.000 0.251 639 N C -1.104 174.388 175.510 -0.030 0.000 1.040 639 N CA 0.089 53.139 53.050 0.001 0.000 0.712 639 N CB -0.968 37.496 38.487 -0.038 0.000 0.912 639 N HN 0.556 nan 8.380 nan 0.000 0.545 640 L N 0.585 121.849 121.223 0.069 0.000 2.354 640 L HA 0.501 4.841 4.340 -0.001 0.000 0.269 640 L C 0.017 176.937 176.870 0.082 0.000 1.005 640 L CA -0.736 54.148 54.840 0.073 0.000 0.819 640 L CB 2.068 44.251 42.059 0.207 0.000 1.311 640 L HN 0.049 nan 8.230 nan 0.000 0.423 641 K N 2.427 122.822 120.400 -0.008 0.000 2.345 641 K HA 0.654 4.974 4.320 -0.001 0.000 0.255 641 K C -1.776 174.773 176.600 -0.085 0.000 0.934 641 K CA -0.668 55.569 56.287 -0.083 0.000 0.801 641 K CB 1.944 34.391 32.500 -0.090 0.000 1.137 641 K HN 0.376 nan 8.250 nan 0.000 0.424 642 L N 3.124 124.254 121.223 -0.155 0.000 2.356 642 L HA 0.523 4.862 4.340 -0.001 0.000 0.277 642 L C -1.410 175.364 176.870 -0.160 0.000 0.996 642 L CA 0.174 54.895 54.840 -0.199 0.000 0.822 642 L CB 2.090 43.973 42.059 -0.293 0.000 1.256 642 L HN 0.671 nan 8.230 nan 0.000 0.413 643 T N 5.633 120.115 114.554 -0.121 0.000 2.841 643 T HA 0.420 4.769 4.350 -0.001 0.000 0.283 643 T C -0.753 173.913 174.700 -0.057 0.000 1.000 643 T CA -0.469 61.582 62.100 -0.082 0.000 0.977 643 T CB 1.597 70.428 68.868 -0.061 0.000 0.979 643 T HN 0.582 nan 8.240 nan 0.000 0.446 644 L N 5.138 126.341 121.223 -0.033 0.000 2.281 644 L HA 0.307 4.647 4.340 -0.001 0.000 0.285 644 L C 0.170 177.033 176.870 -0.012 0.000 1.074 644 L CA -0.466 54.372 54.840 -0.004 0.000 0.817 644 L CB 0.328 42.405 42.059 0.029 0.000 1.168 644 L HN 0.657 nan 8.230 nan 0.000 0.434 645 I N 2.541 123.104 120.570 -0.012 0.000 2.810 645 I HA 0.094 4.263 4.170 -0.001 0.000 0.262 645 I C 0.900 177.012 176.117 -0.009 0.000 1.131 645 I CA 0.725 62.018 61.300 -0.012 0.000 1.453 645 I CB -0.307 37.686 38.000 -0.013 0.000 1.161 645 I HN 0.671 nan 8.210 nan 0.000 0.444 646 S N 0.047 115.742 115.700 -0.008 0.000 2.587 646 S HA 0.567 5.036 4.470 -0.001 0.000 0.269 646 S C -0.919 173.677 174.600 -0.007 0.000 1.154 646 S CA -0.847 57.349 58.200 -0.007 0.000 0.824 646 S CB 2.940 66.134 63.200 -0.011 0.000 1.118 646 S HN 0.198 nan 8.310 nan 0.000 0.462 647 E N 0.271 120.468 120.200 -0.006 0.000 2.287 647 E HA 0.367 4.716 4.350 -0.001 0.000 0.274 647 E C -2.298 174.289 176.600 -0.021 0.000 0.896 647 E CA -0.333 56.064 56.400 -0.004 0.000 0.788 647 E CB 1.565 31.280 29.700 0.025 0.000 1.244 647 E HN 0.589 nan 8.360 nan 0.000 0.408 648 D N 5.283 125.660 120.400 -0.038 0.000 2.427 648 D HA 0.318 4.957 4.640 -0.001 0.000 0.226 648 D C -0.698 175.530 176.300 -0.120 0.000 1.076 648 D CA -0.372 53.589 54.000 -0.065 0.000 0.849 648 D CB 0.562 41.330 40.800 -0.052 0.000 1.052 648 D HN 0.441 nan 8.370 nan 0.000 0.515 649 I N 3.763 124.256 120.570 -0.127 0.000 2.331 649 I HA 0.273 4.442 4.170 -0.001 0.000 0.292 649 I C 0.891 176.848 176.117 -0.266 0.000 0.998 649 I CA -0.462 60.730 61.300 -0.179 0.000 1.267 649 I CB 1.019 38.955 38.000 -0.107 0.000 1.386 649 I HN 0.070 nan 8.210 nan 0.000 0.476 650 K N 2.842 122.980 120.400 -0.437 0.000 2.279 650 K HA 0.385 4.704 4.320 -0.001 0.000 0.238 650 K C 1.026 177.376 176.600 -0.418 0.000 1.084 650 K CA -0.569 55.423 56.287 -0.492 0.000 0.885 650 K CB 1.604 33.611 32.500 -0.820 0.000 1.319 650 K HN 0.612 nan 8.250 nan 0.000 0.494 651 S N 0.015 115.502 115.700 -0.357 0.000 2.353 651 S HA -0.236 4.233 4.470 -0.001 0.000 0.222 651 S C 1.823 176.329 174.600 -0.158 0.000 1.035 651 S CA 1.696 59.784 58.200 -0.187 0.000 1.025 651 S CB -0.588 62.590 63.200 -0.038 0.000 0.902 651 S HN 0.720 nan 8.310 nan 0.000 0.440 652 Y N 0.382 120.572 120.300 -0.184 0.000 2.481 652 Y HA 0.584 5.133 4.550 -0.001 0.000 0.247 652 Y C 0.345 175.983 175.900 -0.437 0.000 1.151 652 Y CA -1.699 56.202 58.100 -0.332 0.000 1.238 652 Y CB -0.446 37.780 38.460 -0.389 0.000 1.179 652 Y HN 0.494 nan 8.280 nan 0.000 0.524 653 Y N -1.981 118.014 120.300 -0.509 0.000 2.609 653 Y HA 0.816 5.366 4.550 -0.001 0.000 0.336 653 Y C -1.335 174.476 175.900 -0.148 0.000 1.129 653 Y CA -1.677 56.240 58.100 -0.306 0.000 1.040 653 Y CB 1.405 39.809 38.460 -0.094 0.000 1.310 653 Y HN -0.163 nan 8.280 nan 0.000 0.460 654 T N 2.488 117.022 114.554 -0.033 0.000 2.886 654 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 654 T C -1.379 173.414 174.700 0.154 0.000 1.012 654 T CA -0.705 61.361 62.100 -0.057 0.000 0.982 654 T CB 1.725 70.591 68.868 -0.004 0.000 1.018 654 T HN 0.617 nan 8.240 nan 0.000 0.451 655 V N 3.913 123.861 119.914 0.057 0.000 2.459 655 V HA 0.610 4.730 4.120 -0.001 0.000 0.295 655 V C -0.069 175.976 176.094 -0.083 0.000 1.029 655 V CA -0.915 61.370 62.300 -0.026 0.000 0.874 655 V CB 1.680 33.497 31.823 -0.009 0.000 0.985 655 V HN 0.721 nan 8.190 nan 0.000 0.438 656 R N 2.850 123.270 120.500 -0.133 0.000 2.750 656 R HA 0.544 4.883 4.340 -0.001 0.000 0.281 656 R C -0.955 175.277 176.300 -0.113 0.000 0.972 656 R CA -0.770 55.281 56.100 -0.083 0.000 0.912 656 R CB 2.529 32.793 30.300 -0.060 0.000 1.187 656 R HN 0.665 nan 8.270 nan 0.000 0.464 657 Q N 3.252 123.011 119.800 -0.069 0.000 2.325 657 Q HA 0.417 4.756 4.340 -0.001 0.000 0.262 657 Q C -1.187 174.793 176.000 -0.033 0.000 0.968 657 Q CA -0.386 55.384 55.803 -0.055 0.000 0.877 657 Q CB 1.099 29.814 28.738 -0.038 0.000 1.253 657 Q HN 0.483 nan 8.270 nan 0.000 0.448 658 L N 2.031 123.239 121.223 -0.025 0.000 2.319 658 L HA 0.592 4.931 4.340 -0.001 0.000 0.267 658 L C -0.357 176.499 176.870 -0.024 0.000 1.011 658 L CA -0.777 54.043 54.840 -0.034 0.000 0.818 658 L CB 2.117 44.144 42.059 -0.053 0.000 1.316 658 L HN 0.582 nan 8.230 nan 0.000 0.432 659 E N 1.937 122.114 120.200 -0.039 0.000 2.199 659 E HA 0.413 4.762 4.350 -0.001 0.000 0.265 659 E C -1.868 174.718 176.600 -0.023 0.000 0.882 659 E CA -0.807 55.588 56.400 -0.009 0.000 0.759 659 E CB 2.302 32.001 29.700 -0.002 0.000 1.148 659 E HN 0.343 nan 8.360 nan 0.000 0.412 660 L N 4.364 125.618 121.223 0.052 0.000 2.305 660 L HA 0.422 4.762 4.340 -0.001 0.000 0.284 660 L C -0.927 176.084 176.870 0.235 0.000 1.013 660 L CA -0.224 54.681 54.840 0.109 0.000 0.819 660 L CB 1.529 43.719 42.059 0.220 0.000 1.227 660 L HN 0.612 nan 8.230 nan 0.000 0.417 661 E N 3.832 124.088 120.200 0.095 0.000 2.176 661 E HA 0.236 4.585 4.350 -0.001 0.000 0.267 661 E C -0.944 175.534 176.600 -0.203 0.000 0.893 661 E CA -0.722 55.691 56.400 0.021 0.000 0.761 661 E CB 1.017 30.712 29.700 -0.009 0.000 1.133 661 E HN 0.606 nan 8.360 nan 0.000 0.409 662 N N 5.791 124.174 118.700 -0.528 0.000 2.402 662 N HA 0.036 4.775 4.740 -0.001 0.000 0.259 662 N C 0.764 176.074 175.510 -0.334 0.000 1.167 662 N CA 0.120 52.708 53.050 -0.769 0.000 0.949 662 N CB 0.466 38.161 38.487 -1.319 0.000 1.212 662 N HN 0.712 nan 8.380 nan 0.000 0.493 663 L N 2.107 123.199 121.223 -0.220 0.000 2.261 663 L HA -0.160 4.179 4.340 -0.001 0.000 0.216 663 L C 1.828 178.636 176.870 -0.104 0.000 1.114 663 L CA 0.966 55.731 54.840 -0.125 0.000 0.777 663 L CB -0.402 41.603 42.059 -0.090 0.000 0.910 663 L HN 0.469 nan 8.230 nan 0.000 0.440 664 T N -1.352 113.124 114.554 -0.129 0.000 2.812 664 T HA -0.125 4.225 4.350 -0.001 0.000 0.264 664 T C 1.878 176.543 174.700 -0.058 0.000 1.042 664 T CA 1.924 63.975 62.100 -0.082 0.000 1.140 664 T CB -0.158 68.660 68.868 -0.083 0.000 0.870 664 T HN 0.541 nan 8.240 nan 0.000 0.445 665 T N -1.026 113.485 114.554 -0.073 0.000 3.022 665 T HA 0.177 4.526 4.350 -0.001 0.000 0.250 665 T C 0.939 175.637 174.700 -0.005 0.000 1.060 665 T CA 0.087 62.177 62.100 -0.017 0.000 1.013 665 T CB -0.067 68.814 68.868 0.022 0.000 0.982 665 T HN 0.406 nan 8.240 nan 0.000 0.508 666 Q N 0.199 119.978 119.800 -0.035 0.000 2.416 666 Q HA -0.188 4.152 4.340 -0.001 0.000 0.235 666 Q C -0.025 175.995 176.000 0.034 0.000 0.773 666 Q CA 1.024 56.819 55.803 -0.013 0.000 1.286 666 Q CB -1.539 27.198 28.738 -0.002 0.000 1.556 666 Q HN 0.841 nan 8.270 nan 0.000 0.650 667 E N 1.498 121.742 120.200 0.074 0.000 2.373 667 E HA 0.236 4.585 4.350 -0.001 0.000 0.267 667 E C -0.040 176.727 176.600 0.279 0.000 1.032 667 E CA 0.772 57.290 56.400 0.197 0.000 0.889 667 E CB 0.759 30.661 29.700 0.336 0.000 0.984 667 E HN 0.215 nan 8.360 nan 0.000 0.425 668 T N 1.939 116.647 114.554 0.256 0.000 2.907 668 T HA 0.693 5.043 4.350 -0.001 0.000 0.292 668 T C -0.312 174.520 174.700 0.220 0.000 1.043 668 T CA -1.007 61.245 62.100 0.253 0.000 1.003 668 T CB 1.673 70.616 68.868 0.125 0.000 1.084 668 T HN 0.490 nan 8.240 nan 0.000 0.483 669 R N 0.244 120.869 120.500 0.208 0.000 2.774 669 R HA 0.478 4.818 4.340 -0.001 0.000 0.272 669 R C -1.116 175.223 176.300 0.064 0.000 1.000 669 R CA -0.924 55.226 56.100 0.083 0.000 0.906 669 R CB 2.357 32.635 30.300 -0.037 0.000 1.227 669 R HN 0.853 nan 8.270 nan 0.000 0.468 670 E N 2.375 122.590 120.200 0.026 0.000 2.167 670 E HA 0.248 4.598 4.350 -0.001 0.000 0.284 670 E C -0.998 175.611 176.600 0.014 0.000 1.016 670 E CA -0.545 55.865 56.400 0.017 0.000 0.817 670 E CB 0.700 30.404 29.700 0.007 0.000 1.080 670 E HN 0.244 nan 8.360 nan 0.000 0.397 671 I N 5.025 125.621 120.570 0.043 0.000 2.441 671 I HA 0.249 4.419 4.170 -0.001 0.000 0.295 671 I C -0.377 175.775 176.117 0.057 0.000 0.994 671 I CA -0.502 60.851 61.300 0.088 0.000 1.144 671 I CB 1.516 39.654 38.000 0.229 0.000 1.314 671 I HN 0.521 nan 8.210 nan 0.000 0.445 672 L N 5.316 126.560 121.223 0.035 0.000 2.289 672 L HA 0.417 4.757 4.340 -0.001 0.000 0.285 672 L C -0.135 176.689 176.870 -0.078 0.000 1.049 672 L CA -0.522 54.250 54.840 -0.112 0.000 0.804 672 L CB 0.810 42.769 42.059 -0.167 0.000 1.195 672 L HN 0.556 nan 8.230 nan 0.000 0.428 673 H N 4.111 122.991 119.070 -0.316 0.000 2.551 673 H HA 0.355 4.910 4.556 -0.001 0.000 0.321 673 H C -1.531 173.606 175.328 -0.319 0.000 1.028 673 H CA -0.595 55.337 56.048 -0.194 0.000 1.215 673 H CB 0.990 30.622 29.762 -0.216 0.000 1.414 673 H HN 0.371 nan 8.280 nan 0.000 0.480 674 F N 4.531 124.387 119.950 -0.156 0.000 2.361 674 F HA 0.189 4.716 4.527 -0.001 0.000 0.364 674 F C 0.426 176.325 175.800 0.164 0.000 1.117 674 F CA -0.558 57.477 58.000 0.058 0.000 1.071 674 F CB 0.751 39.692 39.000 -0.099 0.000 1.188 674 F HN 0.538 nan 8.300 nan 0.000 0.464 675 H N 3.917 123.142 119.070 0.259 0.000 2.638 675 H HA 0.211 4.766 4.556 -0.001 0.000 0.303 675 H C -1.384 174.042 175.328 0.164 0.000 1.034 675 H CA -0.907 55.202 56.048 0.102 0.000 1.225 675 H CB 0.756 30.510 29.762 -0.014 0.000 1.394 675 H HN 0.662 nan 8.280 nan 0.000 0.477 676 Y N 5.032 125.282 120.300 -0.084 0.000 2.404 676 Y HA 0.024 4.574 4.550 -0.001 0.000 0.344 676 Y C 1.145 176.947 175.900 -0.163 0.000 0.995 676 Y CA 0.097 57.958 58.100 -0.398 0.000 1.201 676 Y CB 1.029 39.011 38.460 -0.797 0.000 1.151 676 Y HN 0.707 nan 8.280 nan 0.000 0.517 677 T N -1.463 112.896 114.554 -0.325 0.000 3.081 677 T HA -0.007 4.343 4.350 -0.001 0.000 0.250 677 T C 0.783 175.455 174.700 -0.045 0.000 1.100 677 T CA 0.662 62.608 62.100 -0.257 0.000 1.038 677 T CB -0.284 68.376 68.868 -0.347 0.000 0.962 677 T HN 0.636 nan 8.240 nan 0.000 0.516 678 T N -1.557 112.982 114.554 -0.025 0.000 3.313 678 T HA 0.307 4.656 4.350 -0.001 0.000 0.263 678 T C -0.911 174.001 174.700 0.353 0.000 0.983 678 T CA -0.821 61.346 62.100 0.111 0.000 0.963 678 T CB -0.492 68.376 68.868 -0.000 0.000 1.141 678 T HN 0.372 nan 8.240 nan 0.000 0.526 679 W N 4.541 125.959 121.300 0.198 0.000 2.338 679 W HA 0.446 5.105 4.660 -0.001 0.000 0.315 679 W C -2.882 173.629 176.519 -0.012 0.000 1.005 679 W CA -3.430 53.947 57.345 0.054 0.000 1.380 679 W CB 1.480 30.903 29.460 -0.062 0.000 1.235 679 W HN 0.134 nan 8.180 nan 0.000 0.409 680 P HA 0.004 nan 4.420 nan 0.000 0.272 680 P C -0.066 177.270 177.300 0.059 0.000 1.223 680 P CA 0.219 63.414 63.100 0.159 0.000 0.784 680 P CB 1.226 33.003 31.700 0.129 0.000 0.923 681 D N 2.075 122.470 120.400 -0.008 0.000 2.531 681 D HA -0.047 4.593 4.640 -0.001 0.000 0.239 681 D C 0.642 176.916 176.300 -0.044 0.000 1.144 681 D CA 0.517 54.425 54.000 -0.154 0.000 0.869 681 D CB -0.420 40.367 40.800 -0.023 0.000 1.160 681 D HN 0.328 nan 8.370 nan 0.000 0.484 682 F N -0.650 119.269 119.950 -0.053 0.000 3.048 682 F HA -0.236 4.290 4.527 -0.001 0.000 0.287 682 F C 1.412 177.213 175.800 0.002 0.000 0.796 682 F CA 1.008 58.987 58.000 -0.035 0.000 1.111 682 F CB -1.638 37.344 39.000 -0.031 0.000 1.320 682 F HN 0.443 nan 8.300 nan 0.000 0.430 683 G N -0.618 108.264 108.800 0.138 0.000 2.828 683 G HA2 0.740 4.700 3.960 -0.001 0.000 0.244 683 G HA3 0.740 4.700 3.960 -0.001 0.000 0.244 683 G C -0.432 174.589 174.900 0.203 0.000 1.365 683 G CA -0.045 45.143 45.100 0.147 0.000 1.041 683 G HN 0.702 nan 8.290 nan 0.000 0.560 684 V N -3.427 116.463 119.914 -0.040 0.000 3.074 684 V HA 0.760 4.879 4.120 -0.001 0.000 0.314 684 V C -2.836 172.661 176.094 -0.995 0.000 1.117 684 V CA -2.501 59.480 62.300 -0.531 0.000 1.014 684 V CB 1.683 33.139 31.823 -0.612 0.000 1.057 684 V HN 0.519 nan 8.190 nan 0.000 0.438 685 P HA 0.234 nan 4.420 nan 0.000 0.270 685 P C 0.651 177.589 177.300 -0.603 0.000 1.223 685 P CA -0.057 62.271 63.100 -1.287 0.000 0.785 685 P CB 0.410 31.213 31.700 -1.496 0.000 0.923 686 E N 0.053 120.095 120.200 -0.263 0.000 2.147 686 E HA -0.141 4.208 4.350 -0.001 0.000 0.199 686 E C 0.397 176.919 176.600 -0.130 0.000 1.005 686 E CA 1.338 57.642 56.400 -0.160 0.000 0.810 686 E CB -0.170 29.449 29.700 -0.135 0.000 0.736 686 E HN 0.601 nan 8.360 nan 0.000 0.460 687 S N -2.337 113.301 115.700 -0.104 0.000 2.611 687 S HA 0.172 4.641 4.470 -0.001 0.000 0.270 687 S C -2.753 171.942 174.600 0.158 0.000 1.131 687 S CA -1.235 56.983 58.200 0.030 0.000 0.826 687 S CB 1.680 64.858 63.200 -0.037 0.000 1.095 687 S HN -0.312 nan 8.310 nan 0.000 0.461 688 P HA 0.058 nan 4.420 nan 0.000 0.217 688 P C 1.646 178.949 177.300 0.004 0.000 1.150 688 P CA 2.055 65.128 63.100 -0.045 0.000 0.832 688 P CB -0.217 31.303 31.700 -0.301 0.000 0.787 689 A N -0.071 122.723 122.820 -0.043 0.000 1.883 689 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 689 A C 2.287 179.826 177.584 -0.075 0.000 1.186 689 A CA 2.490 54.487 52.037 -0.066 0.000 0.624 689 A CB -1.577 17.394 19.000 -0.048 0.000 0.822 689 A HN 0.251 nan 8.150 nan 0.000 0.444 690 S N -0.492 115.111 115.700 -0.161 0.000 2.348 690 S HA -0.171 4.298 4.470 -0.001 0.000 0.221 690 S C 1.776 176.355 174.600 -0.035 0.000 1.033 690 S CA 1.383 59.322 58.200 -0.435 0.000 1.010 690 S CB -0.834 61.821 63.200 -0.908 0.000 0.891 690 S HN 0.633 nan 8.310 nan 0.000 0.442 691 F N 2.748 122.639 119.950 -0.099 0.000 2.095 691 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 691 F C 1.945 177.696 175.800 -0.081 0.000 1.104 691 F CA 1.280 59.228 58.000 -0.087 0.000 1.232 691 F CB -0.470 38.466 39.000 -0.107 0.000 0.987 691 F HN 0.071 nan 8.300 nan 0.000 0.475 692 L N 0.260 121.366 121.223 -0.196 0.000 2.083 692 L HA -0.257 4.083 4.340 -0.001 0.000 0.209 692 L C 2.467 178.861 176.870 -0.794 0.000 1.083 692 L CA 1.339 55.784 54.840 -0.657 0.000 0.752 692 L CB -0.903 40.871 42.059 -0.475 0.000 0.899 692 L HN 0.265 nan 8.230 nan 0.000 0.433 693 N N -0.089 118.448 118.700 -0.271 0.000 2.084 693 N HA -0.232 4.508 4.740 -0.001 0.000 0.190 693 N C 1.847 177.290 175.510 -0.112 0.000 1.030 693 N CA 1.484 54.504 53.050 -0.050 0.000 0.849 693 N CB -0.163 38.437 38.487 0.188 0.000 1.012 693 N HN 0.192 nan 8.380 nan 0.000 0.423 694 F N 1.900 121.682 119.950 -0.280 0.000 2.069 694 F HA -0.181 4.346 4.527 -0.001 0.000 0.298 694 F C 2.286 177.859 175.800 -0.379 0.000 1.113 694 F CA 0.939 58.703 58.000 -0.394 0.000 1.214 694 F CB -0.738 38.207 39.000 -0.093 0.000 0.978 694 F HN -0.015 nan 8.300 nan 0.000 0.474 695 L N -0.141 120.777 121.223 -0.508 0.000 2.012 695 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 695 L C 2.187 178.815 176.870 -0.403 0.000 1.073 695 L CA 1.960 56.448 54.840 -0.586 0.000 0.748 695 L CB -1.356 40.185 42.059 -0.864 0.000 0.891 695 L HN 0.118 nan 8.230 nan 0.000 0.431 696 F N 0.293 120.076 119.950 -0.278 0.000 2.161 696 F HA -0.174 4.353 4.527 -0.001 0.000 0.300 696 F C 2.538 178.210 175.800 -0.213 0.000 1.089 696 F CA 1.550 59.433 58.000 -0.195 0.000 1.282 696 F CB -1.198 37.724 39.000 -0.130 0.000 1.010 696 F HN 0.190 nan 8.300 nan 0.000 0.485 697 K N 0.733 121.072 120.400 -0.102 0.000 2.097 697 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 697 K C 1.872 178.246 176.600 -0.376 0.000 1.050 697 K CA 1.113 57.316 56.287 -0.140 0.000 0.938 697 K CB -0.597 31.824 32.500 -0.131 0.000 0.718 697 K HN 0.104 nan 8.250 nan 0.000 0.442 698 V N 0.899 120.373 119.914 -0.733 0.000 2.427 698 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 698 V C 2.340 178.168 176.094 -0.443 0.000 1.051 698 V CA 1.905 63.573 62.300 -1.053 0.000 1.048 698 V CB -0.446 30.822 31.823 -0.926 0.000 0.666 698 V HN 0.300 nan 8.190 nan 0.000 0.456 699 R N -0.067 120.298 120.500 -0.226 0.000 2.066 699 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 699 R C 2.335 178.611 176.300 -0.040 0.000 1.131 699 R CA 1.608 57.660 56.100 -0.080 0.000 0.955 699 R CB -0.308 29.997 30.300 0.008 0.000 0.851 699 R HN 0.565 nan 8.270 nan 0.000 0.432 700 E N 0.306 120.490 120.200 -0.026 0.000 2.209 700 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 700 E C 1.923 178.546 176.600 0.040 0.000 0.993 700 E CA 1.550 57.958 56.400 0.013 0.000 0.819 700 E CB 0.020 29.740 29.700 0.033 0.000 0.745 700 E HN 0.341 nan 8.360 nan 0.000 0.477 701 S N -1.063 114.662 115.700 0.043 0.000 2.453 701 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 701 S C 1.757 176.419 174.600 0.104 0.000 1.005 701 S CA 0.752 59.028 58.200 0.127 0.000 0.949 701 S CB 0.241 63.626 63.200 0.308 0.000 0.774 701 S HN 0.389 nan 8.310 nan 0.000 0.510 702 G N 0.464 109.306 108.800 0.070 0.000 2.176 702 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 702 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 702 G C 0.985 175.976 174.900 0.152 0.000 0.979 702 G CA 0.515 45.681 45.100 0.110 0.000 0.641 702 G HN 0.637 nan 8.290 nan 0.000 0.530 703 S N -0.168 115.578 115.700 0.077 0.000 2.442 703 S HA 0.059 4.528 4.470 -0.001 0.000 0.236 703 S C 1.982 176.623 174.600 0.068 0.000 1.007 703 S CA 1.244 59.466 58.200 0.037 0.000 0.965 703 S CB -0.108 63.148 63.200 0.093 0.000 0.773 703 S HN 0.523 nan 8.310 nan 0.000 0.504 704 L N 1.039 122.291 121.223 0.048 0.000 2.592 704 L HA 0.203 4.542 4.340 -0.001 0.000 0.227 704 L C 1.055 177.928 176.870 0.006 0.000 1.127 704 L CA -0.216 54.629 54.840 0.009 0.000 0.884 704 L CB -0.038 42.011 42.059 -0.016 0.000 1.065 704 L HN 0.143 nan 8.230 nan 0.000 0.457 705 S N 1.445 117.192 115.700 0.078 0.000 2.549 705 S HA 0.113 4.583 4.470 -0.001 0.000 0.283 705 S C -1.002 173.581 174.600 -0.029 0.000 1.320 705 S CA -1.158 57.057 58.200 0.024 0.000 1.058 705 S CB 0.748 63.968 63.200 0.034 0.000 0.882 705 S HN 0.060 nan 8.310 nan 0.000 0.498 706 P HA -0.081 nan 4.420 nan 0.000 0.231 706 P C 0.606 177.833 177.300 -0.123 0.000 1.158 706 P CA 0.759 63.807 63.100 -0.088 0.000 0.763 706 P CB 0.154 31.807 31.700 -0.079 0.000 0.805 707 E N -0.901 119.174 120.200 -0.208 0.000 2.274 707 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 707 E C 0.863 177.232 176.600 -0.386 0.000 0.996 707 E CA 0.836 57.044 56.400 -0.320 0.000 0.840 707 E CB -0.322 29.115 29.700 -0.438 0.000 0.772 707 E HN 0.556 nan 8.360 nan 0.000 0.491 708 H N -0.519 118.523 119.070 -0.047 0.000 2.570 708 H HA 0.440 4.995 4.556 -0.001 0.000 0.342 708 H C 0.718 176.008 175.328 -0.065 0.000 1.245 708 H CA -0.302 55.714 56.048 -0.053 0.000 1.318 708 H CB 0.428 30.166 29.762 -0.039 0.000 1.694 708 H HN -0.001 nan 8.280 nan 0.000 0.592 709 G N 0.701 109.547 108.800 0.077 0.000 2.684 709 G HA2 0.174 4.134 3.960 -0.001 0.000 0.255 709 G HA3 0.174 4.134 3.960 -0.001 0.000 0.255 709 G C -2.267 172.630 174.900 -0.006 0.000 1.219 709 G CA -0.838 44.260 45.100 -0.003 0.000 0.901 709 G HN 0.363 nan 8.290 nan 0.000 0.548 710 P HA 0.118 nan 4.420 nan 0.000 0.272 710 P C 0.216 177.501 177.300 -0.025 0.000 1.223 710 P CA -0.280 62.787 63.100 -0.055 0.000 0.784 710 P CB 1.303 32.957 31.700 -0.076 0.000 0.923 711 V N 3.437 123.352 119.914 0.003 0.000 2.763 711 V HA -0.002 4.118 4.120 -0.001 0.000 0.306 711 V C -0.043 176.086 176.094 0.059 0.000 1.059 711 V CA 0.076 62.407 62.300 0.053 0.000 1.138 711 V CB 0.763 32.656 31.823 0.116 0.000 0.940 711 V HN 0.207 nan 8.190 nan 0.000 0.489 712 V N 7.509 127.437 119.914 0.024 0.000 2.383 712 V HA 0.373 4.492 4.120 -0.001 0.000 0.275 712 V C -0.022 176.109 176.094 0.061 0.000 1.036 712 V CA -0.280 62.013 62.300 -0.011 0.000 0.889 712 V CB 1.402 33.123 31.823 -0.169 0.000 0.985 712 V HN 0.672 nan 8.190 nan 0.000 0.459 713 V N 5.718 125.670 119.914 0.063 0.000 2.555 713 V HA 0.676 4.796 4.120 -0.001 0.000 0.302 713 V C -0.455 175.668 176.094 0.049 0.000 1.038 713 V CA -0.556 61.743 62.300 -0.001 0.000 0.887 713 V CB 1.679 33.494 31.823 -0.014 0.000 0.991 713 V HN 1.178 nan 8.190 nan 0.000 0.434 714 H N 2.091 121.113 119.070 -0.080 0.000 3.037 714 H HA 0.822 5.377 4.556 -0.001 0.000 0.355 714 H C -0.306 174.950 175.328 -0.119 0.000 1.263 714 H CA -0.227 55.771 56.048 -0.083 0.000 1.129 714 H CB 1.420 31.149 29.762 -0.054 0.000 1.861 714 H HN 0.751 nan 8.280 nan 0.000 0.546 715 C N -0.118 119.147 119.300 -0.058 0.000 4.331 715 C HA 0.637 5.096 4.460 -0.001 0.000 0.199 715 C C 1.811 176.848 174.990 0.077 0.000 3.717 715 C CA 0.383 59.318 59.018 -0.139 0.000 1.767 715 C CB 0.862 28.428 27.740 -0.291 0.000 4.439 715 C HN 0.816 nan 8.230 nan 0.000 0.476 716 S N 0.347 116.050 115.700 0.006 0.000 2.384 716 S HA 0.278 4.748 4.470 -0.001 0.000 0.217 716 S C 1.874 176.596 174.600 0.203 0.000 1.041 716 S CA 1.280 59.549 58.200 0.114 0.000 0.948 716 S CB -0.664 62.608 63.200 0.121 0.000 0.872 716 S HN 1.070 nan 8.310 nan 0.000 0.512 717 A N -0.274 122.650 122.820 0.173 0.000 2.081 717 A HA 0.504 4.823 4.320 -0.001 0.000 0.214 717 A C 1.589 179.220 177.584 0.079 0.000 1.158 717 A CA 0.988 53.163 52.037 0.229 0.000 0.724 717 A CB -0.821 18.203 19.000 0.039 0.000 0.826 717 A HN 1.452 nan 8.150 nan 0.000 0.463 718 G N -0.480 108.324 108.800 0.005 0.000 2.149 718 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 718 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 718 G C 0.622 175.499 174.900 -0.039 0.000 1.018 718 G CA 0.775 45.868 45.100 -0.012 0.000 0.728 718 G HN 1.349 nan 8.290 nan 0.000 0.508 719 I N -4.947 115.581 120.570 -0.070 0.000 4.547 719 I HA 0.450 4.620 4.170 -0.001 0.000 0.303 719 I C 1.900 177.973 176.117 -0.074 0.000 1.188 719 I CA 0.912 62.181 61.300 -0.050 0.000 1.320 719 I CB -0.390 37.599 38.000 -0.018 0.000 1.495 719 I HN 0.059 nan 8.210 nan 0.000 0.462 720 G N 1.838 110.543 108.800 -0.157 0.000 2.547 720 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.214 720 G HA3 -0.050 3.910 3.960 -0.001 0.000 0.214 720 G C 1.664 176.411 174.900 -0.256 0.000 1.254 720 G CA 0.700 45.690 45.100 -0.183 0.000 0.817 720 G HN 0.231 nan 8.290 nan 0.000 0.551 721 R N 0.245 120.444 120.500 -0.503 0.000 2.075 721 R HA 0.042 4.381 4.340 -0.001 0.000 0.232 721 R C 3.052 179.045 176.300 -0.512 0.000 1.126 721 R CA 1.301 56.857 56.100 -0.908 0.000 0.963 721 R CB -0.390 29.036 30.300 -1.456 0.000 0.858 721 R HN 0.281 nan 8.270 nan 0.000 0.435 722 S N 0.028 115.535 115.700 -0.321 0.000 2.370 722 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 722 S C 2.006 176.596 174.600 -0.017 0.000 1.033 722 S CA 1.420 59.539 58.200 -0.135 0.000 1.011 722 S CB -0.446 62.690 63.200 -0.107 0.000 0.852 722 S HN 0.632 nan 8.310 nan 0.000 0.457 723 G N 1.009 109.786 108.800 -0.037 0.000 2.422 723 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.218 723 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.218 723 G C 1.448 176.387 174.900 0.065 0.000 1.146 723 G CA 1.470 46.581 45.100 0.017 0.000 0.769 723 G HN 0.500 nan 8.290 nan 0.000 0.547 724 T N 0.682 115.291 114.554 0.093 0.000 2.777 724 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 724 T C 1.910 176.788 174.700 0.297 0.000 1.040 724 T CA 1.051 63.269 62.100 0.197 0.000 1.141 724 T CB -0.280 68.789 68.868 0.335 0.000 0.868 724 T HN 0.257 nan 8.240 nan 0.000 0.444 725 F N 1.688 121.787 119.950 0.249 0.000 2.051 725 F HA -0.188 4.338 4.527 -0.001 0.000 0.296 725 F C 2.440 178.328 175.800 0.147 0.000 1.122 725 F CA 1.085 59.319 58.000 0.390 0.000 1.201 725 F CB -0.762 38.410 39.000 0.287 0.000 0.978 725 F HN 0.156 nan 8.300 nan 0.000 0.472 726 C N 0.350 119.665 119.300 0.026 0.000 2.425 726 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 726 C C 2.637 177.458 174.990 -0.282 0.000 1.280 726 C CA 0.753 59.495 59.018 -0.459 0.000 1.744 726 C CB -1.579 25.675 27.740 -0.811 0.000 1.989 726 C HN 0.679 nan 8.230 nan 0.000 0.491 727 L N 2.172 123.337 121.223 -0.096 0.000 2.012 727 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 727 L C 2.597 179.454 176.870 -0.023 0.000 1.073 727 L CA 2.414 57.243 54.840 -0.019 0.000 0.748 727 L CB -0.911 41.175 42.059 0.046 0.000 0.891 727 L HN 0.265 nan 8.230 nan 0.000 0.431 728 A N -0.782 122.026 122.820 -0.020 0.000 1.877 728 A HA -0.283 4.037 4.320 -0.001 0.000 0.216 728 A C 2.084 179.651 177.584 -0.028 0.000 1.186 728 A CA 1.914 53.944 52.037 -0.013 0.000 0.620 728 A CB -1.081 17.952 19.000 0.055 0.000 0.822 728 A HN 0.610 nan 8.150 nan 0.000 0.443 729 D N -1.101 119.227 120.400 -0.120 0.000 2.084 729 D HA -0.121 4.518 4.640 -0.001 0.000 0.194 729 D C 1.944 178.260 176.300 0.026 0.000 0.990 729 D CA 2.083 56.019 54.000 -0.108 0.000 0.826 729 D CB -0.289 40.379 40.800 -0.220 0.000 0.971 729 D HN 0.321 nan 8.370 nan 0.000 0.453 730 T N -0.911 113.688 114.554 0.076 0.000 2.720 730 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 730 T C 2.169 176.903 174.700 0.057 0.000 1.037 730 T CA 1.315 63.485 62.100 0.117 0.000 1.144 730 T CB -0.610 68.351 68.868 0.156 0.000 0.864 730 T HN 0.308 nan 8.240 nan 0.000 0.444 731 C N 0.784 120.098 119.300 0.024 0.000 2.435 731 C HA 0.117 4.576 4.460 -0.001 0.000 0.279 731 C C 2.675 177.670 174.990 0.008 0.000 1.321 731 C CA 0.181 59.201 59.018 0.002 0.000 1.752 731 C CB -1.353 26.364 27.740 -0.038 0.000 1.959 731 C HN 0.521 nan 8.230 nan 0.000 0.500 732 L N -0.181 121.053 121.223 0.019 0.000 2.046 732 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 732 L C 2.531 179.427 176.870 0.043 0.000 1.077 732 L CA 0.997 55.861 54.840 0.041 0.000 0.747 732 L CB -0.533 41.569 42.059 0.071 0.000 0.896 732 L HN 0.261 nan 8.230 nan 0.000 0.432 733 L N -0.383 120.865 121.223 0.042 0.000 1.989 733 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 733 L C 2.410 179.295 176.870 0.026 0.000 1.071 733 L CA 1.830 56.690 54.840 0.034 0.000 0.749 733 L CB -0.938 41.143 42.059 0.037 0.000 0.890 733 L HN 0.166 nan 8.230 nan 0.000 0.431 734 L N -1.907 119.332 121.223 0.027 0.000 2.127 734 L HA -0.254 4.085 4.340 -0.001 0.000 0.211 734 L C 2.545 179.424 176.870 0.016 0.000 1.089 734 L CA 1.149 56.002 54.840 0.022 0.000 0.757 734 L CB -0.467 41.606 42.059 0.024 0.000 0.899 734 L HN 0.304 nan 8.230 nan 0.000 0.434 735 M N -0.680 118.929 119.600 0.015 0.000 2.175 735 M HA -0.193 4.287 4.480 -0.001 0.000 0.264 735 M C 1.846 178.153 176.300 0.012 0.000 1.063 735 M CA 1.669 56.976 55.300 0.012 0.000 1.119 735 M CB -0.409 32.198 32.600 0.011 0.000 1.377 735 M HN 0.216 nan 8.290 nan 0.000 0.415 736 D N 0.551 120.961 120.400 0.016 0.000 2.103 736 D HA -0.148 4.492 4.640 -0.001 0.000 0.199 736 D C 1.935 178.238 176.300 0.005 0.000 0.978 736 D CA 1.261 55.267 54.000 0.011 0.000 0.829 736 D CB 0.058 40.866 40.800 0.014 0.000 0.981 736 D HN 0.159 nan 8.370 nan 0.000 0.464 737 K N -0.046 120.358 120.400 0.007 0.000 1.985 737 K HA -0.109 4.210 4.320 -0.001 0.000 0.210 737 K C 0.551 177.154 176.600 0.004 0.000 1.047 737 K CA 0.683 56.973 56.287 0.005 0.000 0.932 737 K CB 0.037 32.541 32.500 0.007 0.000 0.716 737 K HN 0.056 nan 8.250 nan 0.000 0.439 738 R N 0.952 121.456 120.500 0.007 0.000 2.774 738 R HA 0.000 4.340 4.340 -0.001 0.000 0.269 738 R C 1.249 177.552 176.300 0.005 0.000 1.068 738 R CA -0.011 56.094 56.100 0.007 0.000 1.180 738 R CB 0.345 30.651 30.300 0.010 0.000 1.077 738 R HN 0.155 nan 8.270 nan 0.000 0.513 739 K N 0.472 120.874 120.400 0.004 0.000 2.031 739 K HA -0.123 4.196 4.320 -0.001 0.000 0.205 739 K C 0.244 176.847 176.600 0.004 0.000 1.049 739 K CA 1.273 57.561 56.287 0.003 0.000 0.939 739 K CB 0.089 32.591 32.500 0.002 0.000 0.717 739 K HN 0.401 nan 8.250 nan 0.000 0.438 740 D N 0.450 120.854 120.400 0.006 0.000 2.485 740 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 740 D C -1.864 174.440 176.300 0.008 0.000 1.112 740 D CA -2.556 51.448 54.000 0.007 0.000 0.911 740 D CB 1.378 42.183 40.800 0.008 0.000 1.019 740 D HN 0.019 nan 8.370 nan 0.000 0.516 741 P HA -0.149 nan 4.420 nan 0.000 0.221 741 P C 1.258 178.562 177.300 0.007 0.000 1.145 741 P CA 0.563 63.667 63.100 0.007 0.000 0.795 741 P CB 0.428 32.133 31.700 0.008 0.000 0.775 742 S N 0.041 115.747 115.700 0.011 0.000 2.515 742 S HA -0.037 4.432 4.470 -0.001 0.000 0.231 742 S C 1.865 176.473 174.600 0.014 0.000 0.987 742 S CA 1.055 59.264 58.200 0.015 0.000 0.936 742 S CB -0.786 62.426 63.200 0.019 0.000 0.766 742 S HN 0.329 nan 8.310 nan 0.000 0.528 743 S N 0.172 115.878 115.700 0.011 0.000 2.562 743 S HA 0.169 4.638 4.470 -0.001 0.000 0.221 743 S C 0.439 175.045 174.600 0.010 0.000 0.975 743 S CA -0.277 57.931 58.200 0.012 0.000 0.918 743 S CB -0.241 62.966 63.200 0.012 0.000 0.772 743 S HN 0.166 nan 8.310 nan 0.000 0.531 744 V N 3.310 123.225 119.914 0.001 0.000 2.479 744 V HA 0.222 4.341 4.120 -0.001 0.000 0.281 744 V C 0.057 176.138 176.094 -0.022 0.000 1.031 744 V CA -0.272 62.023 62.300 -0.008 0.000 1.038 744 V CB 0.679 32.490 31.823 -0.020 0.000 0.981 744 V HN 0.333 nan 8.190 nan 0.000 0.478 745 D N 4.841 125.238 120.400 -0.006 0.000 2.485 745 D HA 0.296 4.936 4.640 -0.001 0.000 0.221 745 D C 1.113 177.407 176.300 -0.010 0.000 1.112 745 D CA -0.236 53.766 54.000 0.003 0.000 0.911 745 D CB 0.621 41.441 40.800 0.034 0.000 1.019 745 D HN 0.444 nan 8.370 nan 0.000 0.516 746 I N 2.400 122.906 120.570 -0.107 0.000 2.151 746 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 746 I C 2.414 178.565 176.117 0.056 0.000 1.080 746 I CA 0.984 62.199 61.300 -0.142 0.000 1.339 746 I CB -0.129 37.498 38.000 -0.622 0.000 1.039 746 I HN 0.390 nan 8.210 nan 0.000 0.409 747 K N 1.615 122.111 120.400 0.160 0.000 2.032 747 K HA -0.273 4.047 4.320 -0.001 0.000 0.209 747 K C 2.268 178.959 176.600 0.151 0.000 1.048 747 K CA 1.856 58.277 56.287 0.223 0.000 0.927 747 K CB -0.113 32.523 32.500 0.226 0.000 0.712 747 K HN 0.165 nan 8.250 nan 0.000 0.441 748 K N 0.359 120.826 120.400 0.111 0.000 2.057 748 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 748 K C 1.930 178.592 176.600 0.104 0.000 1.049 748 K CA 1.368 57.713 56.287 0.096 0.000 0.931 748 K CB 0.054 32.598 32.500 0.073 0.000 0.714 748 K HN 0.034 nan 8.250 nan 0.000 0.440 749 V N 1.734 121.704 119.914 0.093 0.000 2.343 749 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 749 V C 2.302 178.478 176.094 0.136 0.000 1.051 749 V CA 1.436 63.800 62.300 0.105 0.000 1.036 749 V CB -0.486 31.381 31.823 0.073 0.000 0.654 749 V HN 0.353 nan 8.190 nan 0.000 0.451 750 L N -0.510 120.798 121.223 0.141 0.000 2.042 750 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 750 L C 2.199 179.176 176.870 0.177 0.000 1.076 750 L CA 1.883 56.824 54.840 0.168 0.000 0.749 750 L CB -0.753 41.426 42.059 0.200 0.000 0.893 750 L HN 0.150 nan 8.230 nan 0.000 0.432 751 L N -0.403 120.915 121.223 0.158 0.000 2.083 751 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 751 L C 2.602 179.567 176.870 0.159 0.000 1.083 751 L CA 1.735 56.660 54.840 0.143 0.000 0.752 751 L CB -1.339 40.786 42.059 0.109 0.000 0.899 751 L HN 0.443 nan 8.230 nan 0.000 0.433 752 E N -0.388 119.913 120.200 0.170 0.000 2.051 752 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 752 E C 2.263 179.062 176.600 0.332 0.000 0.991 752 E CA 1.527 58.054 56.400 0.212 0.000 0.799 752 E CB -0.153 29.675 29.700 0.214 0.000 0.748 752 E HN 0.386 nan 8.360 nan 0.000 0.449 753 M N -0.286 119.511 119.600 0.327 0.000 2.159 753 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 753 M C 2.231 178.785 176.300 0.424 0.000 1.063 753 M CA 1.301 56.849 55.300 0.413 0.000 1.110 753 M CB -0.224 32.523 32.600 0.245 0.000 1.374 753 M HN 0.038 nan 8.290 nan 0.000 0.411 754 R N 0.464 121.148 120.500 0.306 0.000 2.285 754 R HA -0.093 4.247 4.340 -0.001 0.000 0.213 754 R C 1.786 178.329 176.300 0.405 0.000 1.068 754 R CA 0.796 57.086 56.100 0.316 0.000 1.004 754 R CB -0.139 30.304 30.300 0.237 0.000 0.873 754 R HN 0.425 nan 8.270 nan 0.000 0.467 755 K N -0.554 120.009 120.400 0.271 0.000 2.288 755 K HA -0.074 4.245 4.320 -0.001 0.000 0.201 755 K C 1.162 177.887 176.600 0.210 0.000 1.048 755 K CA 1.106 57.500 56.287 0.180 0.000 0.956 755 K CB 0.104 32.479 32.500 -0.209 0.000 0.746 755 K HN 0.147 nan 8.250 nan 0.000 0.461 756 F N 0.018 120.245 119.950 0.461 0.000 2.582 756 F HA 0.183 4.710 4.527 -0.000 0.000 0.290 756 F C 0.883 176.844 175.800 0.269 0.000 1.115 756 F CA -0.157 58.041 58.000 0.330 0.000 1.445 756 F CB 0.510 39.621 39.000 0.185 0.000 1.126 756 F HN -0.214 nan 8.300 nan 0.000 0.574 757 R N 1.076 121.808 120.500 0.386 0.000 2.536 757 R HA 0.346 4.685 4.340 -0.001 0.000 0.269 757 R C -0.657 175.618 176.300 -0.042 0.000 1.113 757 R CA -0.697 55.358 56.100 -0.075 0.000 0.948 757 R CB 1.455 31.744 30.300 -0.018 0.000 1.237 757 R HN 0.098 nan 8.270 nan 0.000 0.441 758 M N 1.864 121.240 119.600 -0.373 0.000 2.240 758 M HA 0.309 4.788 4.480 -0.001 0.000 0.317 758 M C 0.972 177.285 176.300 0.023 0.000 1.087 758 M CA 1.381 56.659 55.300 -0.037 0.000 1.176 758 M CB 0.462 33.007 32.600 -0.092 0.000 1.439 758 M HN 0.804 nan 8.290 nan 0.000 0.452 759 G N 1.852 110.705 108.800 0.089 0.000 2.212 759 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.267 759 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.267 759 G C 0.001 174.970 174.900 0.116 0.000 1.002 759 G CA 0.392 45.552 45.100 0.100 0.000 0.729 759 G HN 0.775 nan 8.290 nan 0.000 0.517 760 L N 0.375 121.670 121.223 0.120 0.000 2.534 760 L HA 0.339 4.678 4.340 -0.001 0.000 0.271 760 L C 1.271 178.238 176.870 0.162 0.000 1.178 760 L CA 0.177 55.085 54.840 0.113 0.000 0.907 760 L CB 0.011 42.141 42.059 0.119 0.000 1.164 760 L HN 0.337 nan 8.230 nan 0.000 0.482 761 I N 3.153 123.795 120.570 0.119 0.000 7.624 761 I HA -0.217 3.952 4.170 -0.001 0.000 0.126 761 I C 0.589 176.812 176.117 0.177 0.000 1.843 761 I CA 0.054 61.423 61.300 0.115 0.000 2.037 761 I CB -0.174 37.911 38.000 0.141 0.000 3.685 761 I HN 0.806 nan 8.210 nan 0.000 0.169 762 Q N 3.043 122.904 119.800 0.103 0.000 2.360 762 Q HA 0.126 4.465 4.340 -0.001 0.000 0.202 762 Q C 0.809 176.893 176.000 0.141 0.000 0.915 762 Q CA 1.223 57.157 55.803 0.218 0.000 0.943 762 Q CB 0.850 29.744 28.738 0.261 0.000 1.064 762 Q HN 0.861 nan 8.270 nan 0.000 0.511 763 T N -5.888 108.535 114.554 -0.219 0.000 2.853 763 T HA 0.604 4.954 4.350 -0.001 0.000 0.311 763 T C 0.587 174.842 174.700 -0.741 0.000 1.307 763 T CA -0.201 61.703 62.100 -0.327 0.000 1.019 763 T CB 1.356 70.185 68.868 -0.065 0.000 1.264 763 T HN -0.131 nan 8.240 nan 0.000 0.497 764 A N 0.580 123.078 122.820 -0.537 0.000 1.972 764 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 764 A C 1.844 179.266 177.584 -0.269 0.000 1.169 764 A CA 2.106 53.934 52.037 -0.349 0.000 0.635 764 A CB -1.169 17.854 19.000 0.038 0.000 0.810 764 A HN 0.943 nan 8.150 nan 0.000 0.446 765 D N -0.662 119.609 120.400 -0.215 0.000 2.144 765 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 765 D C 2.170 178.363 176.300 -0.179 0.000 0.978 765 D CA 1.324 55.198 54.000 -0.209 0.000 0.833 765 D CB -0.140 40.589 40.800 -0.119 0.000 0.961 765 D HN 0.581 nan 8.370 nan 0.000 0.470 766 Q N -0.602 119.113 119.800 -0.143 0.000 2.119 766 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 766 Q C 2.088 178.062 176.000 -0.044 0.000 0.972 766 Q CA 0.648 56.424 55.803 -0.045 0.000 0.847 766 Q CB -0.069 28.661 28.738 -0.014 0.000 0.903 766 Q HN 0.282 nan 8.270 nan 0.000 0.433 767 L N 1.048 122.178 121.223 -0.155 0.000 2.017 767 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 767 L C 2.401 179.186 176.870 -0.142 0.000 1.073 767 L CA 1.807 56.624 54.840 -0.038 0.000 0.745 767 L CB -0.437 41.622 42.059 0.001 0.000 0.894 767 L HN 0.050 nan 8.230 nan 0.000 0.432 768 R N -1.408 118.752 120.500 -0.566 0.000 2.083 768 R HA -0.261 4.078 4.340 -0.001 0.000 0.237 768 R C 2.405 178.461 176.300 -0.406 0.000 1.137 768 R CA 2.123 57.503 56.100 -1.200 0.000 0.951 768 R CB -0.714 28.643 30.300 -1.572 0.000 0.851 768 R HN 0.417 nan 8.270 nan 0.000 0.434 769 F N 1.581 121.321 119.950 -0.349 0.000 2.095 769 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 769 F C 2.605 178.263 175.800 -0.237 0.000 1.104 769 F CA 2.120 59.953 58.000 -0.278 0.000 1.232 769 F CB -0.505 38.303 39.000 -0.320 0.000 0.987 769 F HN 0.193 nan 8.300 nan 0.000 0.475 770 S N -0.622 115.053 115.700 -0.041 0.000 2.383 770 S HA -0.287 4.183 4.470 -0.001 0.000 0.229 770 S C 1.997 176.567 174.600 -0.050 0.000 1.030 770 S CA 1.442 59.589 58.200 -0.088 0.000 1.002 770 S CB -1.401 61.844 63.200 0.075 0.000 0.829 770 S HN 0.479 nan 8.310 nan 0.000 0.467 771 Y N 1.527 121.772 120.300 -0.092 0.000 2.181 771 Y HA 0.112 4.662 4.550 -0.001 0.000 0.288 771 Y C 2.449 178.287 175.900 -0.104 0.000 1.146 771 Y CA 0.607 58.749 58.100 0.069 0.000 1.164 771 Y CB -0.659 38.061 38.460 0.433 0.000 0.982 771 Y HN 0.242 nan 8.280 nan 0.000 0.515 772 L N -0.977 120.164 121.223 -0.136 0.000 1.994 772 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 772 L C 2.537 179.107 176.870 -0.501 0.000 1.071 772 L CA 1.496 56.030 54.840 -0.510 0.000 0.745 772 L CB -0.699 41.009 42.059 -0.585 0.000 0.892 772 L HN 0.271 nan 8.230 nan 0.000 0.431 773 A N -0.830 121.579 122.820 -0.686 0.000 1.908 773 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 773 A C 2.194 179.618 177.584 -0.268 0.000 1.181 773 A CA 1.991 53.674 52.037 -0.591 0.000 0.627 773 A CB -0.863 17.608 19.000 -0.881 0.000 0.818 773 A HN 0.309 nan 8.150 nan 0.000 0.445 774 V N -0.088 119.699 119.914 -0.212 0.000 2.358 774 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 774 V C 2.413 178.460 176.094 -0.077 0.000 1.047 774 V CA 1.937 64.174 62.300 -0.105 0.000 1.035 774 V CB -0.593 31.168 31.823 -0.104 0.000 0.658 774 V HN 0.569 nan 8.190 nan 0.000 0.452 775 I N -0.437 120.067 120.570 -0.109 0.000 2.179 775 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 775 I C 2.661 178.737 176.117 -0.070 0.000 1.088 775 I CA 1.303 62.553 61.300 -0.084 0.000 1.357 775 I CB -0.348 37.577 38.000 -0.125 0.000 1.051 775 I HN 0.297 nan 8.210 nan 0.000 0.409 776 E N 0.769 120.901 120.200 -0.114 0.000 2.077 776 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 776 E C 2.270 178.898 176.600 0.048 0.000 0.989 776 E CA 1.453 57.819 56.400 -0.057 0.000 0.800 776 E CB -0.600 29.029 29.700 -0.118 0.000 0.746 776 E HN 0.557 nan 8.360 nan 0.000 0.452 777 G N 1.286 110.112 108.800 0.043 0.000 2.418 777 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 777 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 777 G C 1.753 176.778 174.900 0.208 0.000 1.158 777 G CA 1.336 46.546 45.100 0.183 0.000 0.771 777 G HN 0.387 nan 8.290 nan 0.000 0.545 778 A N 0.615 123.498 122.820 0.106 0.000 1.972 778 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 778 A C 2.367 180.000 177.584 0.082 0.000 1.169 778 A CA 1.834 53.920 52.037 0.081 0.000 0.635 778 A CB -0.227 18.795 19.000 0.036 0.000 0.810 778 A HN 0.301 nan 8.150 nan 0.000 0.446 779 K N -1.361 119.094 120.400 0.091 0.000 2.001 779 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 779 K C 1.818 178.481 176.600 0.104 0.000 1.048 779 K CA 1.306 57.639 56.287 0.076 0.000 0.932 779 K CB -0.595 31.947 32.500 0.070 0.000 0.715 779 K HN 0.518 nan 8.250 nan 0.000 0.437 780 F N 2.030 121.993 119.950 0.022 0.000 2.134 780 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 780 F C 2.116 177.892 175.800 -0.039 0.000 1.097 780 F CA 1.208 59.215 58.000 0.012 0.000 1.264 780 F CB -0.055 38.989 39.000 0.074 0.000 1.001 780 F HN -0.099 nan 8.300 nan 0.000 0.479 781 I N -0.854 119.813 120.570 0.161 0.000 2.233 781 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 781 I C 1.682 177.772 176.117 -0.044 0.000 1.093 781 I CA 0.948 62.261 61.300 0.021 0.000 1.380 781 I CB -0.302 37.730 38.000 0.054 0.000 1.067 781 I HN 0.076 nan 8.210 nan 0.000 0.413 782 M N 0.926 120.518 119.600 -0.014 0.000 2.633 782 M HA 0.126 4.605 4.480 -0.001 0.000 0.226 782 M C 0.862 177.127 176.300 -0.059 0.000 1.137 782 M CA 0.040 55.321 55.300 -0.031 0.000 1.020 782 M CB -0.705 31.890 32.600 -0.009 0.000 1.675 782 M HN 0.149 nan 8.290 nan 0.000 0.500 783 G N 0.081 108.816 108.800 -0.108 0.000 2.882 783 G HA2 0.407 4.366 3.960 -0.001 0.000 0.164 783 G HA3 0.407 4.366 3.960 -0.001 0.000 0.164 783 G C -0.049 174.746 174.900 -0.175 0.000 1.429 783 G CA 0.190 45.204 45.100 -0.144 0.000 1.059 783 G HN 0.475 nan 8.290 nan 0.000 0.581 784 D N -3.181 117.088 120.400 -0.218 0.000 2.412 784 D HA 0.227 4.866 4.640 -0.001 0.000 0.326 784 D C 0.467 176.633 176.300 -0.222 0.000 1.209 784 D CA 0.141 54.028 54.000 -0.189 0.000 0.876 784 D CB 0.601 41.331 40.800 -0.117 0.000 1.344 784 D HN 0.305 nan 8.370 nan 0.000 0.503 785 S N 0.000 115.520 115.700 -0.300 0.000 2.498 785 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 785 S CA 0.000 58.040 58.200 -0.267 0.000 1.107 785 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 785 S HN 0.000 nan 8.310 nan 0.000 0.517