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 2fjn_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 0.000 176.656 176.600 0.094 0.000 0.988 497 K CA 0.000 56.325 56.287 0.064 0.000 0.838 497 K CB 0.000 32.531 32.500 0.052 0.000 1.064 498 L N 2.621 123.885 121.223 0.069 0.000 2.869 498 L HA 0.378 4.718 4.340 -0.001 0.000 0.259 498 L C 1.527 178.439 176.870 0.070 0.000 1.162 498 L CA 1.981 56.869 54.840 0.080 0.000 0.975 498 L CB -1.537 40.554 42.059 0.054 0.000 1.217 498 L HN 0.708 nan 8.230 nan 0.000 0.418 499 E N -1.713 118.512 120.200 0.043 0.000 2.478 499 E HA -0.048 4.302 4.350 -0.001 0.000 0.194 499 E C 1.507 178.078 176.600 -0.048 0.000 1.045 499 E CA 0.325 56.707 56.400 -0.029 0.000 0.868 499 E CB 0.079 29.717 29.700 -0.104 0.000 0.885 499 E HN 0.774 nan 8.360 nan 0.000 0.505 500 F N 0.285 120.246 119.950 0.018 0.000 2.335 500 F HA -0.007 4.519 4.527 -0.000 0.000 0.296 500 F C 2.615 178.430 175.800 0.026 0.000 1.091 500 F CA 1.538 59.550 58.000 0.020 0.000 1.399 500 F CB -0.197 38.811 39.000 0.013 0.000 1.067 500 F HN 0.116 nan 8.300 nan 0.000 0.520 501 M N -0.945 118.783 119.600 0.214 0.000 2.630 501 M HA -0.036 4.444 4.480 -0.001 0.000 0.254 501 M C 1.820 178.188 176.300 0.112 0.000 1.092 501 M CA 1.458 56.842 55.300 0.139 0.000 1.087 501 M CB -1.014 31.646 32.600 0.100 0.000 1.453 501 M HN 0.032 nan 8.290 nan 0.000 0.509 502 E N 0.773 121.030 120.200 0.096 0.000 2.014 502 E HA -0.125 4.225 4.350 -0.001 0.000 0.190 502 E C 2.259 178.915 176.600 0.094 0.000 0.980 502 E CA 1.882 58.325 56.400 0.071 0.000 0.807 502 E CB -0.597 29.123 29.700 0.034 0.000 0.770 502 E HN 0.966 nan 8.360 nan 0.000 0.451 503 M N 0.991 120.646 119.600 0.093 0.000 2.149 503 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 503 M C 2.000 178.428 176.300 0.213 0.000 1.064 503 M CA 2.203 57.584 55.300 0.136 0.000 1.102 503 M CB -0.912 31.749 32.600 0.101 0.000 1.369 503 M HN -0.007 nan 8.290 nan 0.000 0.408 504 E N 0.357 120.672 120.200 0.192 0.000 2.347 504 E HA -0.106 4.243 4.350 -0.001 0.000 0.196 504 E C 1.875 178.615 176.600 0.232 0.000 1.008 504 E CA 0.494 57.011 56.400 0.196 0.000 0.852 504 E CB -0.164 29.603 29.700 0.111 0.000 0.783 504 E HN 0.409 nan 8.360 nan 0.000 0.505 505 K N 1.615 122.120 120.400 0.175 0.000 2.098 505 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 505 K C 2.036 178.720 176.600 0.139 0.000 1.051 505 K CA 1.575 57.947 56.287 0.140 0.000 0.957 505 K CB 0.042 32.598 32.500 0.094 0.000 0.738 505 K HN 0.501 nan 8.250 nan 0.000 0.447 506 E N -0.859 119.424 120.200 0.139 0.000 2.274 506 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 506 E C 1.961 178.623 176.600 0.103 0.000 0.996 506 E CA 0.609 57.064 56.400 0.091 0.000 0.840 506 E CB -0.530 29.221 29.700 0.084 0.000 0.772 506 E HN 0.218 nan 8.360 nan 0.000 0.491 507 F N 2.279 122.286 119.950 0.096 0.000 2.113 507 F HA -0.052 4.475 4.527 -0.001 0.000 0.297 507 F C 1.935 177.808 175.800 0.121 0.000 1.103 507 F CA 1.693 59.793 58.000 0.166 0.000 1.248 507 F CB 0.115 39.268 39.000 0.254 0.000 0.999 507 F HN -0.105 nan 8.300 nan 0.000 0.475 508 E N -0.335 120.064 120.200 0.331 0.000 2.268 508 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 508 E C 2.096 178.702 176.600 0.010 0.000 0.995 508 E CA 0.734 57.250 56.400 0.193 0.000 0.836 508 E CB -0.285 29.544 29.700 0.216 0.000 0.763 508 E HN 0.476 nan 8.360 nan 0.000 0.491 509 Q N 0.908 120.694 119.800 -0.023 0.000 2.123 509 Q HA -0.126 4.213 4.340 -0.001 0.000 0.199 509 Q C 2.077 177.955 176.000 -0.205 0.000 0.966 509 Q CA 1.047 56.801 55.803 -0.081 0.000 0.845 509 Q CB 0.068 28.773 28.738 -0.056 0.000 0.907 509 Q HN 0.366 nan 8.270 nan 0.000 0.439 510 I N 0.870 121.225 120.570 -0.359 0.000 2.252 510 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 510 I C 1.871 177.617 176.117 -0.619 0.000 1.102 510 I CA 1.143 62.046 61.300 -0.662 0.000 1.385 510 I CB -0.243 37.012 38.000 -1.242 0.000 1.064 510 I HN 0.074 nan 8.210 nan 0.000 0.414 511 D N 0.908 121.057 120.400 -0.419 0.000 2.144 511 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 511 D C 2.131 178.382 176.300 -0.082 0.000 0.984 511 D CA 1.143 55.065 54.000 -0.130 0.000 0.834 511 D CB -0.017 40.771 40.800 -0.019 0.000 0.955 511 D HN 0.182 nan 8.370 nan 0.000 0.465 512 K N 0.151 120.497 120.400 -0.090 0.000 2.026 512 K HA -0.100 4.220 4.320 -0.001 0.000 0.208 512 K C 1.807 178.362 176.600 -0.074 0.000 1.048 512 K CA 1.635 57.890 56.287 -0.054 0.000 0.929 512 K CB -0.067 32.408 32.500 -0.042 0.000 0.713 512 K HN 0.128 nan 8.250 nan 0.000 0.439 513 S N -0.540 115.085 115.700 -0.124 0.000 2.607 513 S HA 0.095 4.564 4.470 -0.001 0.000 0.224 513 S C 1.106 175.629 174.600 -0.128 0.000 0.969 513 S CA 0.343 58.470 58.200 -0.122 0.000 0.927 513 S CB -0.104 63.008 63.200 -0.146 0.000 0.772 513 S HN 0.537 nan 8.310 nan 0.000 0.533 514 G N 1.146 109.863 108.800 -0.138 0.000 2.390 514 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.299 514 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.299 514 G C 0.439 175.263 174.900 -0.126 0.000 1.002 514 G CA 0.460 45.507 45.100 -0.088 0.000 0.979 514 G HN 0.627 nan 8.290 nan 0.000 0.513 515 S N -1.519 114.007 115.700 -0.290 0.000 2.605 515 S HA 0.166 4.635 4.470 -0.001 0.000 0.217 515 S C 1.697 176.134 174.600 -0.271 0.000 0.958 515 S CA 0.369 58.407 58.200 -0.271 0.000 0.919 515 S CB -0.103 62.905 63.200 -0.321 0.000 0.780 515 S HN 0.646 nan 8.310 nan 0.000 0.507 516 W N 2.349 123.583 121.300 -0.110 0.000 2.333 516 W HA -0.186 4.474 4.660 -0.000 0.000 0.316 516 W C 2.694 179.215 176.519 0.003 0.000 1.215 516 W CA 0.994 58.275 57.345 -0.107 0.000 1.278 516 W CB -0.498 28.879 29.460 -0.139 0.000 1.154 516 W HN 0.314 nan 8.180 nan 0.000 0.486 517 A N 0.443 123.415 122.820 0.253 0.000 1.940 517 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 517 A C 1.999 179.695 177.584 0.187 0.000 1.176 517 A CA 2.452 54.629 52.037 0.234 0.000 0.631 517 A CB -1.294 17.801 19.000 0.158 0.000 0.814 517 A HN 0.253 nan 8.150 nan 0.000 0.446 518 A N 0.022 122.898 122.820 0.094 0.000 1.877 518 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 518 A C 2.119 179.740 177.584 0.061 0.000 1.186 518 A CA 1.519 53.584 52.037 0.047 0.000 0.620 518 A CB -0.617 18.375 19.000 -0.014 0.000 0.822 518 A HN 0.495 nan 8.150 nan 0.000 0.443 519 I N -1.917 118.689 120.570 0.059 0.000 2.226 519 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 519 I C 2.498 178.723 176.117 0.181 0.000 1.100 519 I CA 1.706 63.055 61.300 0.082 0.000 1.374 519 I CB -0.408 37.610 38.000 0.031 0.000 1.057 519 I HN 0.529 nan 8.210 nan 0.000 0.413 520 Y N 1.856 122.229 120.300 0.123 0.000 2.200 520 Y HA -0.246 4.304 4.550 -0.001 0.000 0.290 520 Y C 2.636 178.607 175.900 0.118 0.000 1.137 520 Y CA 1.497 59.679 58.100 0.136 0.000 1.163 520 Y CB -0.308 38.237 38.460 0.141 0.000 0.988 520 Y HN 0.145 nan 8.280 nan 0.000 0.518 521 Q N -0.025 119.747 119.800 -0.048 0.000 2.167 521 Q HA -0.175 4.165 4.340 -0.001 0.000 0.202 521 Q C 1.864 177.885 176.000 0.035 0.000 0.970 521 Q CA 1.671 57.431 55.803 -0.071 0.000 0.855 521 Q CB -0.578 28.195 28.738 0.058 0.000 0.911 521 Q HN 0.582 nan 8.270 nan 0.000 0.438 522 D N 0.499 120.923 120.400 0.040 0.000 2.117 522 D HA -0.106 4.534 4.640 -0.001 0.000 0.197 522 D C 1.829 178.156 176.300 0.046 0.000 0.987 522 D CA 0.829 54.864 54.000 0.057 0.000 0.829 522 D CB -0.095 40.732 40.800 0.044 0.000 0.961 522 D HN 0.201 nan 8.370 nan 0.000 0.460 523 I N -0.094 120.484 120.570 0.013 0.000 2.252 523 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 523 I C 2.556 178.631 176.117 -0.070 0.000 1.102 523 I CA 0.765 62.073 61.300 0.013 0.000 1.385 523 I CB -0.181 37.868 38.000 0.082 0.000 1.064 523 I HN -0.014 nan 8.210 nan 0.000 0.414 524 R N -0.228 120.140 120.500 -0.219 0.000 2.105 524 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 524 R C 2.088 178.193 176.300 -0.325 0.000 1.135 524 R CA 1.133 57.048 56.100 -0.307 0.000 0.967 524 R CB -0.420 29.604 30.300 -0.461 0.000 0.861 524 R HN 0.515 nan 8.270 nan 0.000 0.442 525 H N -0.334 118.691 119.070 -0.076 0.000 2.544 525 H HA 0.055 4.611 4.556 -0.001 0.000 0.269 525 H C 1.207 176.514 175.328 -0.034 0.000 0.970 525 H CA 0.687 56.706 56.048 -0.048 0.000 1.219 525 H CB 0.495 30.229 29.762 -0.046 0.000 1.421 525 H HN 0.350 nan 8.280 nan 0.000 0.555 526 E N 0.741 120.967 120.200 0.043 0.000 2.400 526 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 526 E C 0.783 177.385 176.600 0.002 0.000 1.012 526 E CA -0.222 56.194 56.400 0.027 0.000 0.875 526 E CB 0.457 30.179 29.700 0.037 0.000 0.859 526 E HN 0.230 nan 8.360 nan 0.000 0.498 527 A N 1.890 124.706 122.820 -0.007 0.000 2.565 527 A HA 0.072 4.391 4.320 -0.001 0.000 0.237 527 A C 0.664 178.231 177.584 -0.028 0.000 1.053 527 A CA 0.080 52.123 52.037 0.011 0.000 0.755 527 A CB 0.088 19.101 19.000 0.022 0.000 0.980 527 A HN 0.222 nan 8.150 nan 0.000 0.506 528 S N 1.270 116.950 115.700 -0.033 0.000 2.608 528 S HA 0.470 4.940 4.470 -0.001 0.000 0.261 528 S C -0.350 174.093 174.600 -0.262 0.000 1.314 528 S CA 0.005 58.080 58.200 -0.207 0.000 0.992 528 S CB 0.996 64.059 63.200 -0.229 0.000 0.935 528 S HN 0.822 nan 8.310 nan 0.000 0.564 529 D N -0.924 119.114 120.400 -0.603 0.000 2.857 529 D HA 0.663 5.302 4.640 -0.001 0.000 0.227 529 D C -1.657 174.043 176.300 -1.000 0.000 1.192 529 D CA -0.488 53.215 54.000 -0.496 0.000 0.857 529 D CB 1.101 41.774 40.800 -0.212 0.000 1.645 529 D HN 0.409 nan 8.370 nan 0.000 0.482 530 F N 1.421 121.054 119.950 -0.530 0.000 2.643 530 F HA 0.562 5.088 4.527 -0.001 0.000 0.314 530 F C -1.892 173.860 175.800 -0.080 0.000 1.096 530 F CA -1.500 56.245 58.000 -0.425 0.000 0.953 530 F CB 1.825 40.401 39.000 -0.706 0.000 1.345 530 F HN 0.087 nan 8.300 nan 0.000 0.468 531 P HA 0.196 nan 4.420 nan 0.000 0.274 531 P C -0.731 176.743 177.300 0.289 0.000 1.231 531 P CA -0.231 62.993 63.100 0.207 0.000 0.790 531 P CB 1.148 32.932 31.700 0.140 0.000 0.951 532 C N 2.161 121.596 119.300 0.226 0.000 2.955 532 C HA 0.293 4.752 4.460 -0.001 0.000 0.229 532 C C 2.091 177.141 174.990 0.100 0.000 1.842 532 C CA -0.291 58.847 59.018 0.201 0.000 1.539 532 C CB -1.264 26.596 27.740 0.201 0.000 2.869 532 C HN 0.696 nan 8.230 nan 0.000 0.503 533 R N 0.589 121.141 120.500 0.086 0.000 2.080 533 R HA -0.123 4.217 4.340 -0.001 0.000 0.236 533 R C 2.034 178.327 176.300 -0.012 0.000 1.137 533 R CA 1.723 57.844 56.100 0.036 0.000 0.943 533 R CB -0.207 30.118 30.300 0.041 0.000 0.846 533 R HN 0.472 nan 8.270 nan 0.000 0.431 534 V N 0.857 120.771 119.914 -0.001 0.000 2.287 534 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 534 V C 2.422 178.345 176.094 -0.285 0.000 1.053 534 V CA 1.997 64.255 62.300 -0.070 0.000 1.027 534 V CB -0.837 31.006 31.823 0.035 0.000 0.646 534 V HN 0.472 nan 8.190 nan 0.000 0.447 535 A N -0.154 122.519 122.820 -0.245 0.000 1.948 535 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 535 A C 2.097 179.479 177.584 -0.337 0.000 1.177 535 A CA 1.769 53.530 52.037 -0.460 0.000 0.636 535 A CB -0.368 18.626 19.000 -0.010 0.000 0.815 535 A HN 0.463 nan 8.150 nan 0.000 0.449 536 K N -0.145 120.162 120.400 -0.154 0.000 2.487 536 K HA 0.228 4.548 4.320 -0.001 0.000 0.192 536 K C 0.305 176.844 176.600 -0.102 0.000 1.027 536 K CA -0.077 56.153 56.287 -0.095 0.000 1.054 536 K CB -0.542 31.941 32.500 -0.029 0.000 0.824 536 K HN 0.498 nan 8.250 nan 0.000 0.510 537 L N 2.134 123.271 121.223 -0.143 0.000 2.514 537 L HA -0.021 4.319 4.340 -0.001 0.000 0.280 537 L C -1.120 175.693 176.870 -0.095 0.000 1.223 537 L CA -1.067 53.710 54.840 -0.104 0.000 0.864 537 L CB 0.033 42.025 42.059 -0.111 0.000 1.118 537 L HN -0.115 nan 8.230 nan 0.000 0.494 538 P HA -0.208 nan 4.420 nan 0.000 0.216 538 P C 1.088 178.366 177.300 -0.037 0.000 1.150 538 P CA 1.369 64.446 63.100 -0.037 0.000 0.843 538 P CB 0.079 31.767 31.700 -0.021 0.000 0.787 539 K N -1.489 118.888 120.400 -0.039 0.000 2.362 539 K HA -0.028 4.291 4.320 -0.001 0.000 0.200 539 K C 0.912 177.495 176.600 -0.029 0.000 1.046 539 K CA 1.189 57.462 56.287 -0.023 0.000 0.952 539 K CB -0.516 31.975 32.500 -0.014 0.000 0.753 539 K HN 0.070 nan 8.250 nan 0.000 0.466 540 N N 1.187 119.835 118.700 -0.087 0.000 2.235 540 N HA 0.021 4.761 4.740 -0.001 0.000 0.209 540 N C 0.751 176.223 175.510 -0.063 0.000 1.122 540 N CA 0.144 53.127 53.050 -0.110 0.000 0.845 540 N CB 0.686 38.905 38.487 -0.447 0.000 1.004 540 N HN 0.312 nan 8.380 nan 0.000 0.499 541 K N 1.753 122.130 120.400 -0.039 0.000 2.026 541 K HA -0.132 4.187 4.320 -0.001 0.000 0.208 541 K C 1.105 177.715 176.600 0.016 0.000 1.048 541 K CA 1.585 57.864 56.287 -0.014 0.000 0.929 541 K CB 0.101 32.596 32.500 -0.009 0.000 0.713 541 K HN 0.188 nan 8.250 nan 0.000 0.439 542 N N 0.244 118.960 118.700 0.027 0.000 2.571 542 N HA -0.109 4.631 4.740 -0.001 0.000 0.189 542 N C 0.799 176.347 175.510 0.063 0.000 1.154 542 N CA 0.692 53.764 53.050 0.036 0.000 0.907 542 N CB -0.031 38.479 38.487 0.039 0.000 0.977 542 N HN 0.183 nan 8.380 nan 0.000 0.449 543 R N -0.772 119.791 120.500 0.106 0.000 2.334 543 R HA 0.219 4.559 4.340 -0.001 0.000 0.216 543 R C -0.488 175.908 176.300 0.159 0.000 0.905 543 R CA -0.166 56.035 56.100 0.168 0.000 1.064 543 R CB 0.056 30.531 30.300 0.291 0.000 1.046 543 R HN 0.187 nan 8.270 nan 0.000 0.508 544 N N 1.017 119.778 118.700 0.103 0.000 2.392 544 N HA 0.109 4.848 4.740 -0.001 0.000 0.283 544 N C 0.271 175.749 175.510 -0.053 0.000 1.003 544 N CA -0.170 52.921 53.050 0.067 0.000 0.892 544 N CB 2.073 40.613 38.487 0.089 0.000 1.193 544 N HN 0.026 nan 8.380 nan 0.000 0.487 545 R N 2.096 122.496 120.500 -0.167 0.000 2.075 545 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 545 R C -0.339 175.620 176.300 -0.568 0.000 1.126 545 R CA 1.486 57.320 56.100 -0.442 0.000 0.963 545 R CB 0.165 30.050 30.300 -0.692 0.000 0.858 545 R HN 0.470 nan 8.270 nan 0.000 0.435 546 Y N -0.795 119.524 120.300 0.032 0.000 2.446 546 Y HA 0.328 4.877 4.550 -0.001 0.000 0.345 546 Y C 0.873 176.793 175.900 0.034 0.000 0.984 546 Y CA -1.255 56.865 58.100 0.035 0.000 1.058 546 Y CB 1.370 39.853 38.460 0.038 0.000 1.220 546 Y HN -0.177 nan 8.280 nan 0.000 0.455 547 R N 0.526 121.145 120.500 0.200 0.000 2.091 547 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 547 R C -0.046 176.317 176.300 0.105 0.000 1.136 547 R CA 2.184 58.353 56.100 0.116 0.000 0.959 547 R CB 0.091 30.445 30.300 0.091 0.000 0.856 547 R HN 0.777 nan 8.270 nan 0.000 0.437 548 D N -0.444 120.027 120.400 0.118 0.000 2.349 548 D HA 0.082 4.721 4.640 -0.001 0.000 0.214 548 D C -0.391 175.958 176.300 0.083 0.000 1.063 548 D CA 0.204 54.254 54.000 0.084 0.000 0.847 548 D CB 0.822 41.658 40.800 0.059 0.000 0.933 548 D HN -0.033 nan 8.370 nan 0.000 0.513 549 V N 1.028 121.014 119.914 0.119 0.000 2.347 549 V HA 0.415 4.535 4.120 -0.001 0.000 0.280 549 V C 0.064 176.206 176.094 0.080 0.000 1.021 549 V CA -0.266 62.088 62.300 0.090 0.000 0.847 549 V CB 1.542 33.444 31.823 0.132 0.000 0.990 549 V HN -0.108 nan 8.190 nan 0.000 0.444 550 S N 6.405 122.121 115.700 0.027 0.000 2.569 550 S HA 0.657 5.127 4.470 -0.001 0.000 0.280 550 S C -2.881 171.686 174.600 -0.054 0.000 1.111 550 S CA -1.003 57.223 58.200 0.044 0.000 0.887 550 S CB 2.872 66.117 63.200 0.075 0.000 1.095 550 S HN 0.616 nan 8.310 nan 0.000 0.476 551 P HA 0.405 nan 4.420 nan 0.000 0.284 551 P C -0.980 176.328 177.300 0.012 0.000 1.253 551 P CA -0.491 62.557 63.100 -0.087 0.000 0.800 551 P CB 0.314 32.010 31.700 -0.007 0.000 0.961 552 F N 1.396 121.369 119.950 0.037 0.000 2.506 552 F HA 0.013 4.539 4.527 -0.001 0.000 0.351 552 F C 1.942 177.735 175.800 -0.013 0.000 1.136 552 F CA 0.291 58.313 58.000 0.038 0.000 1.298 552 F CB -0.441 38.542 39.000 -0.029 0.000 1.145 552 F HN 0.315 nan 8.300 nan 0.000 0.593 553 D N 0.335 120.904 120.400 0.281 0.000 2.117 553 D HA -0.198 4.441 4.640 -0.001 0.000 0.197 553 D C 2.209 178.582 176.300 0.120 0.000 0.987 553 D CA 1.691 55.796 54.000 0.175 0.000 0.829 553 D CB -0.416 40.483 40.800 0.164 0.000 0.961 553 D HN 0.695 nan 8.370 nan 0.000 0.460 554 H N 0.300 119.407 119.070 0.060 0.000 2.457 554 H HA 0.023 4.579 4.556 -0.000 0.000 0.294 554 H C 1.336 176.691 175.328 0.044 0.000 1.064 554 H CA 1.607 57.647 56.048 -0.014 0.000 1.330 554 H CB -0.011 29.635 29.762 -0.192 0.000 1.395 554 H HN 0.125 nan 8.280 nan 0.000 0.541 555 S N 0.545 116.002 115.700 -0.406 0.000 2.603 555 S HA 0.119 4.589 4.470 -0.001 0.000 0.232 555 S C 0.907 175.482 174.600 -0.041 0.000 1.016 555 S CA -0.837 57.273 58.200 -0.150 0.000 0.976 555 S CB 0.152 63.275 63.200 -0.128 0.000 0.921 555 S HN 0.542 nan 8.310 nan 0.000 0.516 556 R N 1.281 121.765 120.500 -0.027 0.000 2.679 556 R HA 0.292 4.632 4.340 -0.001 0.000 0.268 556 R C -0.300 175.988 176.300 -0.020 0.000 1.044 556 R CA -0.446 55.646 56.100 -0.013 0.000 1.105 556 R CB 0.143 30.470 30.300 0.046 0.000 0.989 556 R HN 0.131 nan 8.270 nan 0.000 0.447 557 I N 2.696 123.227 120.570 -0.065 0.000 2.441 557 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 557 I C 0.401 176.480 176.117 -0.064 0.000 1.049 557 I CA -0.250 61.010 61.300 -0.066 0.000 1.381 557 I CB 1.142 39.073 38.000 -0.114 0.000 1.409 557 I HN 0.659 nan 8.210 nan 0.000 0.523 558 K N 6.701 127.101 120.400 -0.001 0.000 2.185 558 K HA 0.538 4.858 4.320 -0.001 0.000 0.269 558 K C -0.603 176.031 176.600 0.056 0.000 0.987 558 K CA -0.699 55.607 56.287 0.032 0.000 0.865 558 K CB 1.795 34.342 32.500 0.078 0.000 1.090 558 K HN 0.410 nan 8.250 nan 0.000 0.450 559 L N 3.213 124.444 121.223 0.015 0.000 2.395 559 L HA 0.131 4.471 4.340 -0.001 0.000 0.269 559 L C 0.647 177.627 176.870 0.184 0.000 1.133 559 L CA -0.593 54.252 54.840 0.009 0.000 0.812 559 L CB 0.339 42.364 42.059 -0.057 0.000 1.125 559 L HN 0.590 nan 8.230 nan 0.000 0.452 560 H N 1.391 120.472 119.070 0.019 0.000 2.842 560 H HA 0.139 4.695 4.556 -0.001 0.000 0.312 560 H C -0.275 175.072 175.328 0.031 0.000 1.137 560 H CA -0.128 55.939 56.048 0.031 0.000 1.176 560 H CB -0.634 29.160 29.762 0.052 0.000 1.361 560 H HN 0.467 nan 8.280 nan 0.000 0.557 561 Q N 0.048 119.925 119.800 0.130 0.000 2.259 561 Q HA 0.114 4.454 4.340 -0.001 0.000 0.246 561 Q C 0.476 176.515 176.000 0.065 0.000 0.920 561 Q CA -0.393 55.460 55.803 0.083 0.000 0.895 561 Q CB 1.348 30.116 28.738 0.052 0.000 1.220 561 Q HN 0.246 nan 8.270 nan 0.000 0.439 562 E N 1.039 121.271 120.200 0.054 0.000 2.112 562 E HA -0.123 4.227 4.350 -0.001 0.000 0.190 562 E C 0.427 177.048 176.600 0.035 0.000 0.979 562 E CA 0.935 57.359 56.400 0.040 0.000 0.814 562 E CB 0.144 29.865 29.700 0.035 0.000 0.762 562 E HN 0.580 nan 8.360 nan 0.000 0.460 563 D N 0.160 120.582 120.400 0.036 0.000 2.049 563 D HA -0.050 4.590 4.640 -0.001 0.000 0.240 563 D C 0.247 176.564 176.300 0.028 0.000 0.979 563 D CA 0.770 54.789 54.000 0.032 0.000 0.915 563 D CB 0.162 40.984 40.800 0.037 0.000 1.050 563 D HN -0.079 nan 8.370 nan 0.000 0.444 564 N N 0.191 118.904 118.700 0.022 0.000 2.437 564 N HA 0.063 4.802 4.740 -0.001 0.000 0.259 564 N C -0.947 174.560 175.510 -0.005 0.000 0.983 564 N CA -0.249 52.809 53.050 0.014 0.000 0.937 564 N CB 1.210 39.701 38.487 0.007 0.000 1.122 564 N HN 0.172 nan 8.380 nan 0.000 0.499 565 D N 2.419 122.836 120.400 0.029 0.000 2.328 565 D HA -0.077 4.562 4.640 -0.001 0.000 0.221 565 D C -0.050 176.258 176.300 0.013 0.000 1.072 565 D CA -0.124 53.889 54.000 0.022 0.000 0.850 565 D CB -0.538 40.295 40.800 0.054 0.000 0.922 565 D HN 0.394 nan 8.370 nan 0.000 0.516 566 Y N 1.042 121.283 120.300 -0.100 0.000 2.319 566 Y HA 0.459 5.009 4.550 -0.001 0.000 0.328 566 Y C -0.531 175.283 175.900 -0.144 0.000 1.133 566 Y CA -0.772 57.270 58.100 -0.096 0.000 1.265 566 Y CB 0.586 39.005 38.460 -0.068 0.000 1.218 566 Y HN 0.005 nan 8.280 nan 0.000 0.508 567 I N 6.405 126.310 120.570 -1.109 0.000 2.680 567 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 567 I C -1.281 174.206 176.117 -1.051 0.000 1.244 567 I CA -0.796 59.984 61.300 -0.867 0.000 1.042 567 I CB 1.416 39.177 38.000 -0.399 0.000 1.277 567 I HN 0.651 nan 8.210 nan 0.000 0.423 568 N N 6.662 124.933 118.700 -0.715 0.000 2.605 568 N HA 0.385 5.124 4.740 -0.001 0.000 0.282 568 N C -1.085 174.290 175.510 -0.226 0.000 1.206 568 N CA 0.379 53.231 53.050 -0.331 0.000 1.074 568 N CB 0.141 38.593 38.487 -0.059 0.000 1.434 568 N HN 0.655 nan 8.380 nan 0.000 0.506 569 A N 1.540 124.220 122.820 -0.232 0.000 2.547 569 A HA 0.664 4.983 4.320 -0.001 0.000 0.297 569 A C -0.972 176.542 177.584 -0.117 0.000 1.056 569 A CA -0.645 51.297 52.037 -0.157 0.000 0.688 569 A CB 1.266 20.155 19.000 -0.186 0.000 1.282 569 A HN 0.348 nan 8.150 nan 0.000 0.400 570 S N 0.446 116.100 115.700 -0.075 0.000 2.536 570 S HA 0.634 5.104 4.470 -0.001 0.000 0.287 570 S C -1.117 173.473 174.600 -0.015 0.000 1.101 570 S CA -0.505 57.670 58.200 -0.040 0.000 0.950 570 S CB 1.600 64.780 63.200 -0.033 0.000 1.056 570 S HN 1.098 nan 8.310 nan 0.000 0.481 571 L N 3.242 124.465 121.223 -0.000 0.000 2.257 571 L HA 0.610 4.950 4.340 -0.001 0.000 0.290 571 L C -1.484 175.335 176.870 -0.083 0.000 1.044 571 L CA -0.291 54.533 54.840 -0.026 0.000 0.810 571 L CB 0.110 42.154 42.059 -0.025 0.000 1.193 571 L HN 0.523 nan 8.230 nan 0.000 0.425 572 I N 5.569 126.041 120.570 -0.163 0.000 2.312 572 I HA 0.385 4.555 4.170 -0.001 0.000 0.290 572 I C -0.049 175.722 176.117 -0.577 0.000 1.008 572 I CA -0.038 60.977 61.300 -0.476 0.000 1.226 572 I CB 1.135 39.105 38.000 -0.051 0.000 1.371 572 I HN 0.528 nan 8.210 nan 0.000 0.468 573 K N 7.194 126.911 120.400 -1.138 0.000 2.394 573 K HA 0.539 4.858 4.320 -0.001 0.000 0.260 573 K C -1.234 175.153 176.600 -0.354 0.000 0.967 573 K CA -0.666 55.300 56.287 -0.533 0.000 0.855 573 K CB 0.830 33.140 32.500 -0.317 0.000 1.101 573 K HN 0.385 nan 8.250 nan 0.000 0.433 574 M N 4.228 123.742 119.600 -0.144 0.000 2.055 574 M HA 0.170 4.649 4.480 -0.001 0.000 0.347 574 M C 0.580 176.880 176.300 -0.000 0.000 1.123 574 M CA -0.006 55.295 55.300 0.001 0.000 1.035 574 M CB 0.844 33.484 32.600 0.066 0.000 1.484 574 M HN 0.664 nan 8.290 nan 0.000 0.428 575 E N 1.703 121.927 120.200 0.039 0.000 2.012 575 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 575 E C 1.378 177.988 176.600 0.017 0.000 1.007 575 E CA 1.429 57.845 56.400 0.027 0.000 0.816 575 E CB 0.176 29.907 29.700 0.051 0.000 0.762 575 E HN 0.705 nan 8.360 nan 0.000 0.451 576 E N 0.415 120.634 120.200 0.032 0.000 2.058 576 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 576 E C 2.024 178.630 176.600 0.011 0.000 0.997 576 E CA 1.018 57.431 56.400 0.022 0.000 0.801 576 E CB -0.080 29.638 29.700 0.031 0.000 0.746 576 E HN 0.219 nan 8.360 nan 0.000 0.450 577 A N 0.162 122.992 122.820 0.016 0.000 2.067 577 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 577 A C 0.901 178.470 177.584 -0.026 0.000 1.158 577 A CA 1.134 53.175 52.037 0.006 0.000 0.661 577 A CB -0.199 18.819 19.000 0.031 0.000 0.801 577 A HN 0.454 nan 8.150 nan 0.000 0.452 578 Q N -2.490 117.287 119.800 -0.037 0.000 2.478 578 Q HA -0.205 4.135 4.340 -0.001 0.000 0.286 578 Q C -0.096 175.837 176.000 -0.113 0.000 1.299 578 Q CA 0.998 56.764 55.803 -0.063 0.000 0.826 578 Q CB -1.219 27.489 28.738 -0.050 0.000 1.199 578 Q HN 0.676 nan 8.270 nan 0.000 0.451 579 R N -0.399 120.006 120.500 -0.158 0.000 2.673 579 R HA 0.673 5.012 4.340 -0.001 0.000 0.281 579 R C -1.419 174.624 176.300 -0.428 0.000 0.991 579 R CA -0.290 55.621 56.100 -0.314 0.000 0.896 579 R CB 2.075 32.151 30.300 -0.374 0.000 1.201 579 R HN 0.040 nan 8.270 nan 0.000 0.457 580 S N 2.160 117.549 115.700 -0.518 0.000 2.542 580 S HA 0.697 5.167 4.470 -0.001 0.000 0.293 580 S C -1.670 172.607 174.600 -0.538 0.000 1.089 580 S CA -0.507 57.438 58.200 -0.425 0.000 0.961 580 S CB 0.944 64.005 63.200 -0.232 0.000 1.062 580 S HN 0.447 nan 8.310 nan 0.000 0.483 581 Y N 0.298 120.548 120.300 -0.083 0.000 2.588 581 Y HA 0.606 5.155 4.550 -0.001 0.000 0.343 581 Y C -0.422 175.440 175.900 -0.062 0.000 1.065 581 Y CA -1.004 57.073 58.100 -0.038 0.000 1.038 581 Y CB 1.105 39.571 38.460 0.009 0.000 1.297 581 Y HN 0.420 nan 8.280 nan 0.000 0.467 582 I N 3.470 124.113 120.570 0.121 0.000 2.382 582 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 582 I C -1.394 174.740 176.117 0.028 0.000 1.002 582 I CA -0.670 60.643 61.300 0.022 0.000 1.135 582 I CB 1.183 39.151 38.000 -0.052 0.000 1.288 582 I HN 0.301 nan 8.210 nan 0.000 0.448 583 L N 6.179 127.410 121.223 0.013 0.000 2.295 583 L HA 0.589 4.929 4.340 -0.001 0.000 0.285 583 L C 0.221 177.078 176.870 -0.023 0.000 1.035 583 L CA 0.172 55.013 54.840 0.002 0.000 0.806 583 L CB 1.641 43.695 42.059 -0.008 0.000 1.214 583 L HN 0.504 nan 8.230 nan 0.000 0.426 584 T N 1.339 115.892 114.554 -0.001 0.000 2.838 584 T HA 0.517 4.866 4.350 -0.001 0.000 0.292 584 T C -0.904 173.790 174.700 -0.010 0.000 1.113 584 T CA -0.627 61.455 62.100 -0.030 0.000 1.008 584 T CB 1.393 70.231 68.868 -0.049 0.000 1.259 584 T HN 0.668 nan 8.240 nan 0.000 0.520 585 Q N 0.642 120.404 119.800 -0.064 0.000 2.237 585 Q HA 0.622 4.961 4.340 -0.001 0.000 0.219 585 Q C 0.476 176.353 176.000 -0.205 0.000 0.999 585 Q CA -0.975 54.788 55.803 -0.066 0.000 0.959 585 Q CB 0.268 28.963 28.738 -0.071 0.000 1.173 585 Q HN 0.748 nan 8.270 nan 0.000 0.527 586 G N 1.681 110.391 108.800 -0.151 0.000 2.334 586 G HA2 0.298 4.257 3.960 -0.001 0.000 0.261 586 G HA3 0.298 4.257 3.960 -0.001 0.000 0.261 586 G C -2.382 172.295 174.900 -0.372 0.000 1.257 586 G CA -0.978 43.955 45.100 -0.278 0.000 0.935 586 G HN 0.431 nan 8.290 nan 0.000 0.480 587 P HA 0.016 nan 4.420 nan 0.000 0.263 587 P C 0.152 177.315 177.300 -0.229 0.000 1.175 587 P CA 0.197 63.009 63.100 -0.480 0.000 0.761 587 P CB 0.636 31.859 31.700 -0.796 0.000 0.794 588 L N 6.201 127.328 121.223 -0.160 0.000 2.431 588 L HA 0.300 4.640 4.340 -0.001 0.000 0.260 588 L C -1.190 175.643 176.870 -0.061 0.000 1.098 588 L CA -1.934 52.848 54.840 -0.096 0.000 0.800 588 L CB 0.609 42.622 42.059 -0.076 0.000 1.210 588 L HN 0.287 nan 8.230 nan 0.000 0.465 589 P HA -0.133 nan 4.420 nan 0.000 0.219 589 P C 0.430 177.723 177.300 -0.011 0.000 1.146 589 P CA 1.127 64.223 63.100 -0.007 0.000 0.808 589 P CB 0.040 31.737 31.700 -0.005 0.000 0.779 590 N N -2.177 116.504 118.700 -0.031 0.000 2.236 590 N HA 0.012 4.752 4.740 -0.001 0.000 0.196 590 N C 0.606 176.014 175.510 -0.170 0.000 1.114 590 N CA 0.722 53.740 53.050 -0.052 0.000 0.859 590 N CB -0.676 37.810 38.487 -0.001 0.000 0.982 590 N HN 0.134 nan 8.380 nan 0.000 0.493 591 T N -3.968 110.493 114.554 -0.155 0.000 3.200 591 T HA 0.248 4.598 4.350 -0.001 0.000 0.284 591 T C 1.331 175.894 174.700 -0.228 0.000 1.009 591 T CA -0.321 61.642 62.100 -0.228 0.000 0.907 591 T CB -0.951 67.942 68.868 0.041 0.000 1.120 591 T HN 0.088 nan 8.240 nan 0.000 0.534 592 C N 1.342 120.532 119.300 -0.184 0.000 2.440 592 C HA 0.208 4.668 4.460 -0.001 0.000 0.278 592 C C 3.038 177.819 174.990 -0.349 0.000 1.295 592 C CA 0.857 59.773 59.018 -0.171 0.000 1.738 592 C CB -1.266 26.531 27.740 0.094 0.000 1.987 592 C HN 0.778 nan 8.230 nan 0.000 0.492 593 G N -0.334 108.262 108.800 -0.340 0.000 2.418 593 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 593 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 593 G C 1.112 175.940 174.900 -0.121 0.000 1.158 593 G CA 0.868 45.790 45.100 -0.296 0.000 0.771 593 G HN 0.728 nan 8.290 nan 0.000 0.545 594 H N -1.092 117.940 119.070 -0.065 0.000 2.319 594 H HA -0.068 4.487 4.556 -0.001 0.000 0.299 594 H C 2.228 177.480 175.328 -0.128 0.000 1.092 594 H CA 1.150 57.153 56.048 -0.076 0.000 1.302 594 H CB -0.192 29.525 29.762 -0.076 0.000 1.373 594 H HN 0.360 nan 8.280 nan 0.000 0.497 595 F N 0.561 120.364 119.950 -0.245 0.000 2.043 595 F HA -0.284 4.242 4.527 -0.001 0.000 0.297 595 F C 1.746 177.266 175.800 -0.466 0.000 1.121 595 F CA 1.592 59.310 58.000 -0.470 0.000 1.199 595 F CB -0.526 38.013 39.000 -0.769 0.000 0.968 595 F HN 0.124 nan 8.300 nan 0.000 0.478 596 W N 0.836 122.115 121.300 -0.035 0.000 2.402 596 W HA -0.113 4.546 4.660 -0.001 0.000 0.286 596 W C 2.584 179.070 176.519 -0.056 0.000 1.221 596 W CA 1.190 58.492 57.345 -0.071 0.000 1.257 596 W CB -0.511 28.889 29.460 -0.101 0.000 1.120 596 W HN 0.161 nan 8.180 nan 0.000 0.551 597 E N 0.717 120.985 120.200 0.112 0.000 2.085 597 E HA -0.313 4.037 4.350 -0.001 0.000 0.194 597 E C 2.131 178.748 176.600 0.028 0.000 0.994 597 E CA 1.775 58.233 56.400 0.097 0.000 0.801 597 E CB -0.355 29.384 29.700 0.064 0.000 0.743 597 E HN 0.323 nan 8.360 nan 0.000 0.453 598 M N 0.216 119.745 119.600 -0.118 0.000 2.086 598 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 598 M C 2.108 178.284 176.300 -0.206 0.000 1.067 598 M CA 1.337 56.509 55.300 -0.213 0.000 1.116 598 M CB 0.013 32.420 32.600 -0.322 0.000 1.348 598 M HN 0.051 nan 8.290 nan 0.000 0.407 599 V N 0.255 120.012 119.914 -0.262 0.000 2.332 599 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 599 V C 2.152 178.262 176.094 0.027 0.000 1.055 599 V CA 2.296 64.505 62.300 -0.152 0.000 1.038 599 V CB -1.077 30.735 31.823 -0.018 0.000 0.651 599 V HN 0.766 nan 8.190 nan 0.000 0.450 600 W N 1.170 122.463 121.300 -0.011 0.000 2.381 600 W HA -0.165 4.494 4.660 -0.000 0.000 0.323 600 W C 2.454 178.941 176.519 -0.052 0.000 1.194 600 W CA 2.045 59.394 57.345 0.006 0.000 1.296 600 W CB -0.451 29.029 29.460 0.034 0.000 1.175 600 W HN 0.331 nan 8.180 nan 0.000 0.465 601 E N -0.122 120.138 120.200 0.100 0.000 2.114 601 E HA -0.292 4.058 4.350 -0.001 0.000 0.199 601 E C 1.889 178.400 176.600 -0.149 0.000 1.008 601 E CA 1.565 57.902 56.400 -0.106 0.000 0.810 601 E CB -0.375 29.041 29.700 -0.474 0.000 0.739 601 E HN 0.229 nan 8.360 nan 0.000 0.456 602 Q N 0.170 119.880 119.800 -0.149 0.000 2.444 602 Q HA 0.018 4.358 4.340 -0.001 0.000 0.206 602 Q C 0.072 175.998 176.000 -0.123 0.000 0.948 602 Q CA 0.315 56.047 55.803 -0.117 0.000 0.946 602 Q CB 0.261 28.926 28.738 -0.121 0.000 1.027 602 Q HN 0.258 nan 8.270 nan 0.000 0.513 603 K N 0.134 120.419 120.400 -0.192 0.000 3.088 603 K HA -0.128 4.192 4.320 -0.001 0.000 0.273 603 K C -0.397 176.125 176.600 -0.130 0.000 1.111 603 K CA 0.412 56.567 56.287 -0.219 0.000 0.803 603 K CB -1.738 30.664 32.500 -0.162 0.000 1.226 603 K HN 0.110 nan 8.250 nan 0.000 0.485 604 S N 0.344 115.980 115.700 -0.106 0.000 2.579 604 S HA 0.192 4.662 4.470 -0.001 0.000 0.275 604 S C 1.178 175.743 174.600 -0.058 0.000 1.345 604 S CA -0.546 57.620 58.200 -0.056 0.000 1.031 604 S CB 1.069 64.233 63.200 -0.061 0.000 0.892 604 S HN 0.198 nan 8.310 nan 0.000 0.529 605 R N 0.347 120.811 120.500 -0.059 0.000 2.446 605 R HA 0.286 4.626 4.340 -0.001 0.000 0.254 605 R C 0.633 176.942 176.300 0.016 0.000 0.918 605 R CA 0.101 56.127 56.100 -0.124 0.000 1.069 605 R CB 0.576 30.579 30.300 -0.495 0.000 1.194 605 R HN 0.709 nan 8.270 nan 0.000 0.534 606 G N -0.004 108.853 108.800 0.094 0.000 2.620 606 G HA2 0.528 4.488 3.960 -0.001 0.000 0.301 606 G HA3 0.528 4.488 3.960 -0.001 0.000 0.301 606 G C -1.390 173.631 174.900 0.202 0.000 1.347 606 G CA -0.249 44.980 45.100 0.215 0.000 0.971 606 G HN -0.105 nan 8.290 nan 0.000 0.488 607 V N 1.262 121.324 119.914 0.246 0.000 2.487 607 V HA 0.526 4.645 4.120 -0.001 0.000 0.298 607 V C -0.349 175.788 176.094 0.072 0.000 1.028 607 V CA -0.729 61.684 62.300 0.188 0.000 0.860 607 V CB 1.763 33.798 31.823 0.353 0.000 0.991 607 V HN 0.582 nan 8.190 nan 0.000 0.427 608 V N 5.937 125.847 119.914 -0.008 0.000 2.384 608 V HA 0.511 4.631 4.120 -0.001 0.000 0.287 608 V C -0.117 175.784 176.094 -0.321 0.000 1.020 608 V CA -0.364 61.864 62.300 -0.121 0.000 0.850 608 V CB 1.553 33.193 31.823 -0.305 0.000 0.987 608 V HN 0.917 nan 8.190 nan 0.000 0.436 609 M N 5.722 125.095 119.600 -0.378 0.000 2.167 609 M HA 0.515 4.995 4.480 -0.001 0.000 0.333 609 M C -0.519 175.621 176.300 -0.267 0.000 1.030 609 M CA -0.365 54.561 55.300 -0.622 0.000 0.963 609 M CB 1.261 33.465 32.600 -0.660 0.000 1.589 609 M HN 0.588 nan 8.290 nan 0.000 0.431 610 L N 3.646 124.657 121.223 -0.354 0.000 2.766 610 L HA 0.258 4.597 4.340 -0.001 0.000 0.242 610 L C 0.487 177.302 176.870 -0.092 0.000 1.136 610 L CA -0.414 54.310 54.840 -0.194 0.000 0.933 610 L CB -0.427 41.350 42.059 -0.470 0.000 1.241 610 L HN 0.704 nan 8.230 nan 0.000 0.522 611 N N 0.322 118.989 118.700 -0.056 0.000 2.592 611 N HA 0.381 5.120 4.740 -0.001 0.000 0.292 611 N C -0.695 174.971 175.510 0.259 0.000 1.260 611 N CA -0.730 52.350 53.050 0.050 0.000 0.910 611 N CB 1.462 39.957 38.487 0.013 0.000 1.257 611 N HN -0.096 nan 8.380 nan 0.000 0.569 612 R N -0.748 119.893 120.500 0.236 0.000 2.732 612 R HA 0.467 4.806 4.340 -0.001 0.000 0.278 612 R C 0.940 177.388 176.300 0.248 0.000 0.976 612 R CA -0.786 55.500 56.100 0.310 0.000 0.963 612 R CB 1.705 32.133 30.300 0.213 0.000 1.150 612 R HN 0.360 nan 8.270 nan 0.000 0.478 613 V N 2.098 122.177 119.914 0.275 0.000 2.427 613 V HA -0.052 4.068 4.120 -0.001 0.000 0.248 613 V C 1.095 177.256 176.094 0.112 0.000 1.051 613 V CA 2.456 64.865 62.300 0.182 0.000 1.048 613 V CB -0.450 31.445 31.823 0.120 0.000 0.666 613 V HN 0.818 nan 8.190 nan 0.000 0.456 614 M N -1.549 118.115 119.600 0.106 0.000 3.084 614 M HA 0.785 5.264 4.480 -0.001 0.000 0.273 614 M C 0.037 176.380 176.300 0.072 0.000 1.242 614 M CA 0.223 55.567 55.300 0.073 0.000 0.819 614 M CB 1.721 34.346 32.600 0.043 0.000 1.625 614 M HN -0.002 nan 8.290 nan 0.000 0.493 615 E N -0.893 119.341 120.200 0.056 0.000 2.337 615 E HA 0.282 4.631 4.350 -0.001 0.000 0.290 615 E C 0.550 177.175 176.600 0.041 0.000 1.068 615 E CA 1.306 57.736 56.400 0.050 0.000 2.188 615 E CB 0.246 29.982 29.700 0.060 0.000 2.368 615 E HN 0.907 nan 8.360 nan 0.000 1.154 616 K N -1.381 119.046 120.400 0.045 0.000 2.387 616 K HA 0.207 4.526 4.320 -0.001 0.000 0.166 616 K C 0.554 177.181 176.600 0.045 0.000 2.438 616 K CA 0.980 57.290 56.287 0.039 0.000 1.319 616 K CB -0.174 32.345 32.500 0.032 0.000 2.710 616 K HN 0.250 nan 8.250 nan 0.000 0.450 617 G N 2.422 111.252 108.800 0.050 0.000 3.814 617 G HA2 0.288 4.247 3.960 -0.001 0.000 0.293 617 G HA3 0.288 4.247 3.960 -0.001 0.000 0.293 617 G C -0.357 174.585 174.900 0.071 0.000 1.243 617 G CA 0.445 45.579 45.100 0.056 0.000 1.053 617 G HN 0.254 nan 8.290 nan 0.000 0.562 618 S N -0.257 115.488 115.700 0.075 0.000 2.549 618 S HA 0.652 5.122 4.470 -0.001 0.000 0.280 618 S C -0.653 174.004 174.600 0.095 0.000 1.109 618 S CA -0.903 57.349 58.200 0.087 0.000 0.905 618 S CB 1.949 65.201 63.200 0.086 0.000 1.081 618 S HN -0.081 nan 8.310 nan 0.000 0.477 619 L N 2.515 123.805 121.223 0.111 0.000 2.525 619 L HA 0.296 4.636 4.340 -0.001 0.000 0.278 619 L C 0.770 177.706 176.870 0.109 0.000 1.218 619 L CA 0.742 55.662 54.840 0.133 0.000 0.878 619 L CB -0.317 41.851 42.059 0.182 0.000 1.127 619 L HN 0.888 nan 8.230 nan 0.000 0.492 620 K N 2.554 123.009 120.400 0.092 0.000 2.218 620 K HA 0.320 4.640 4.320 -0.001 0.000 0.276 620 K C -0.660 175.975 176.600 0.059 0.000 1.022 620 K CA -0.404 55.923 56.287 0.068 0.000 0.946 620 K CB 0.865 33.391 32.500 0.045 0.000 1.000 620 K HN 0.711 nan 8.250 nan 0.000 0.468 621 C N 3.369 122.710 119.300 0.069 0.000 2.634 621 C HA 0.764 5.224 4.460 -0.001 0.000 0.313 621 C C -0.149 174.880 174.990 0.064 0.000 1.198 621 C CA -0.556 58.505 59.018 0.072 0.000 1.605 621 C CB 0.706 28.539 27.740 0.156 0.000 2.196 621 C HN 0.967 nan 8.230 nan 0.000 0.486 622 A N 3.190 126.038 122.820 0.046 0.000 2.386 622 A HA 0.457 4.777 4.320 -0.001 0.000 0.248 622 A C 0.077 177.710 177.584 0.081 0.000 1.082 622 A CA 0.050 52.113 52.037 0.044 0.000 0.789 622 A CB 0.218 19.234 19.000 0.028 0.000 1.025 622 A HN 0.939 nan 8.150 nan 0.000 0.490 623 Q N 1.394 121.169 119.800 -0.041 0.000 2.664 623 Q HA 0.236 4.576 4.340 -0.001 0.000 0.223 623 Q C -0.049 175.882 176.000 -0.115 0.000 1.298 623 Q CA 0.199 55.845 55.803 -0.261 0.000 0.965 623 Q CB -0.673 27.863 28.738 -0.337 0.000 1.510 623 Q HN 0.728 nan 8.270 nan 0.000 0.567 624 Y N 0.725 121.056 120.300 0.052 0.000 2.578 624 Y HA 0.233 4.783 4.550 -0.001 0.000 0.297 624 Y C -0.459 175.825 175.900 0.640 0.000 1.176 624 Y CA -0.924 57.346 58.100 0.282 0.000 1.315 624 Y CB -0.345 38.127 38.460 0.020 0.000 1.031 624 Y HN 0.397 nan 8.280 nan 0.000 0.524 625 W N 0.537 121.753 121.300 -0.140 0.000 2.936 625 W HA 0.721 5.380 4.660 -0.000 0.000 0.338 625 W C -3.176 173.275 176.519 -0.114 0.000 1.121 625 W CA -3.340 53.956 57.345 -0.081 0.000 1.209 625 W CB 0.941 30.219 29.460 -0.303 0.000 1.420 625 W HN -0.342 nan 8.180 nan 0.000 0.516 626 P HA -0.008 nan 4.420 nan 0.000 0.271 626 P C -0.017 177.179 177.300 -0.174 0.000 1.226 626 P CA 0.478 63.483 63.100 -0.158 0.000 0.765 626 P CB 1.549 33.205 31.700 -0.074 0.000 0.835 627 Q N 1.655 121.291 119.800 -0.274 0.000 2.331 627 Q HA 0.018 4.358 4.340 -0.001 0.000 0.203 627 Q C 0.257 176.225 176.000 -0.053 0.000 0.944 627 Q CA 0.990 56.691 55.803 -0.171 0.000 0.892 627 Q CB 0.264 28.864 28.738 -0.230 0.000 0.983 627 Q HN 0.525 nan 8.270 nan 0.000 0.482 628 K N 0.369 120.729 120.400 -0.067 0.000 2.323 628 K HA 0.157 4.477 4.320 -0.001 0.000 0.259 628 K C -0.054 176.525 176.600 -0.035 0.000 0.947 628 K CA -0.276 55.986 56.287 -0.042 0.000 0.819 628 K CB 1.650 34.118 32.500 -0.054 0.000 1.109 628 K HN -0.151 nan 8.250 nan 0.000 0.429 629 E N 1.677 121.866 120.200 -0.019 0.000 2.114 629 E HA -0.266 4.083 4.350 -0.001 0.000 0.199 629 E C 1.521 178.101 176.600 -0.033 0.000 1.008 629 E CA 1.672 58.060 56.400 -0.020 0.000 0.810 629 E CB 0.140 29.832 29.700 -0.013 0.000 0.739 629 E HN 0.602 nan 8.360 nan 0.000 0.456 630 E N 0.485 120.664 120.200 -0.035 0.000 2.418 630 E HA -0.122 4.227 4.350 -0.001 0.000 0.197 630 E C 0.045 176.613 176.600 -0.053 0.000 1.026 630 E CA 0.714 57.090 56.400 -0.040 0.000 0.862 630 E CB 0.112 29.791 29.700 -0.036 0.000 0.799 630 E HN 0.006 nan 8.360 nan 0.000 0.518 631 K N 3.060 123.422 120.400 -0.063 0.000 2.459 631 K HA 0.121 4.441 4.320 -0.001 0.000 0.218 631 K C 0.257 176.798 176.600 -0.098 0.000 1.067 631 K CA -0.210 56.029 56.287 -0.081 0.000 1.045 631 K CB 0.829 33.277 32.500 -0.087 0.000 1.623 631 K HN 0.283 nan 8.250 nan 0.000 0.509 632 E N 2.332 122.472 120.200 -0.101 0.000 2.409 632 E HA 0.133 4.483 4.350 -0.001 0.000 0.257 632 E C -0.408 176.085 176.600 -0.178 0.000 1.150 632 E CA -0.042 56.283 56.400 -0.124 0.000 0.942 632 E CB 0.912 30.544 29.700 -0.113 0.000 0.979 632 E HN 0.214 nan 8.360 nan 0.000 0.447 633 M N 1.418 120.871 119.600 -0.245 0.000 2.364 633 M HA 0.389 4.869 4.480 -0.001 0.000 0.334 633 M C -0.915 175.041 176.300 -0.572 0.000 1.107 633 M CA -1.034 54.015 55.300 -0.418 0.000 0.988 633 M CB 1.535 33.841 32.600 -0.489 0.000 1.673 633 M HN 0.391 nan 8.290 nan 0.000 0.441 634 I N 2.685 122.895 120.570 -0.599 0.000 2.436 634 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 634 I C -1.200 174.555 176.117 -0.604 0.000 1.010 634 I CA -0.153 60.858 61.300 -0.482 0.000 1.098 634 I CB 1.289 39.147 38.000 -0.238 0.000 1.266 634 I HN 0.411 nan 8.210 nan 0.000 0.434 635 F N 4.927 124.869 119.950 -0.013 0.000 2.293 635 F HA 0.389 4.915 4.527 -0.000 0.000 0.370 635 F C 1.460 177.259 175.800 -0.002 0.000 1.090 635 F CA -0.529 57.479 58.000 0.014 0.000 1.133 635 F CB 0.620 39.660 39.000 0.068 0.000 1.360 635 F HN 0.547 nan 8.300 nan 0.000 0.489 636 E N 1.221 121.475 120.200 0.089 0.000 2.077 636 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 636 E C 1.725 178.369 176.600 0.074 0.000 0.989 636 E CA 1.611 58.042 56.400 0.052 0.000 0.800 636 E CB 0.025 29.738 29.700 0.021 0.000 0.746 636 E HN 0.674 nan 8.360 nan 0.000 0.452 637 D N -0.045 120.414 120.400 0.099 0.000 2.219 637 D HA -0.132 4.508 4.640 -0.001 0.000 0.205 637 D C 1.617 177.979 176.300 0.104 0.000 0.970 637 D CA 1.674 55.730 54.000 0.093 0.000 0.851 637 D CB -0.315 40.538 40.800 0.089 0.000 0.943 637 D HN 0.241 nan 8.370 nan 0.000 0.488 638 T N -3.707 110.922 114.554 0.125 0.000 3.084 638 T HA 0.116 4.466 4.350 -0.001 0.000 0.270 638 T C 0.593 175.328 174.700 0.059 0.000 1.008 638 T CA -0.203 61.959 62.100 0.103 0.000 0.900 638 T CB -0.699 68.240 68.868 0.118 0.000 1.084 638 T HN 0.252 nan 8.240 nan 0.000 0.538 639 N N 0.901 119.636 118.700 0.059 0.000 2.705 639 N HA -0.132 4.608 4.740 -0.001 0.000 0.255 639 N C -1.126 174.365 175.510 -0.032 0.000 1.008 639 N CA 0.134 53.187 53.050 0.004 0.000 0.742 639 N CB -0.869 37.600 38.487 -0.029 0.000 0.906 639 N HN 0.560 nan 8.380 nan 0.000 0.541 640 L N 0.600 121.858 121.223 0.058 0.000 2.381 640 L HA 0.471 4.811 4.340 -0.001 0.000 0.268 640 L C -0.042 176.876 176.870 0.080 0.000 0.997 640 L CA -0.722 54.145 54.840 0.045 0.000 0.818 640 L CB 2.096 44.242 42.059 0.145 0.000 1.310 640 L HN 0.045 nan 8.230 nan 0.000 0.416 641 K N 2.712 123.098 120.400 -0.024 0.000 2.259 641 K HA 0.698 5.017 4.320 -0.001 0.000 0.252 641 K C -1.857 174.694 176.600 -0.081 0.000 0.936 641 K CA -0.680 55.556 56.287 -0.084 0.000 0.810 641 K CB 2.160 34.602 32.500 -0.098 0.000 1.143 641 K HN 0.404 nan 8.250 nan 0.000 0.427 642 L N 2.374 123.513 121.223 -0.139 0.000 2.410 642 L HA 0.495 4.835 4.340 -0.001 0.000 0.270 642 L C -1.504 175.280 176.870 -0.143 0.000 0.983 642 L CA 0.095 54.833 54.840 -0.169 0.000 0.822 642 L CB 2.317 44.245 42.059 -0.217 0.000 1.285 642 L HN 0.671 nan 8.230 nan 0.000 0.409 643 T N 5.113 119.600 114.554 -0.112 0.000 2.881 643 T HA 0.477 4.826 4.350 -0.001 0.000 0.290 643 T C -1.035 173.636 174.700 -0.048 0.000 1.000 643 T CA -0.394 61.661 62.100 -0.075 0.000 0.978 643 T CB 1.539 70.371 68.868 -0.059 0.000 0.997 643 T HN 0.550 nan 8.240 nan 0.000 0.443 644 L N 4.664 125.874 121.223 -0.023 0.000 2.319 644 L HA 0.368 4.707 4.340 -0.001 0.000 0.280 644 L C 0.367 177.234 176.870 -0.005 0.000 1.099 644 L CA 0.079 54.923 54.840 0.006 0.000 0.828 644 L CB -0.062 42.023 42.059 0.043 0.000 1.150 644 L HN 0.605 nan 8.230 nan 0.000 0.442 645 I N 1.882 122.448 120.570 -0.006 0.000 3.300 645 I HA 0.229 4.398 4.170 -0.001 0.000 0.279 645 I C 0.623 176.739 176.117 -0.001 0.000 1.172 645 I CA 0.503 61.799 61.300 -0.006 0.000 1.431 645 I CB -0.487 37.508 38.000 -0.007 0.000 1.240 645 I HN 0.573 nan 8.210 nan 0.000 0.453 646 S N -0.017 115.682 115.700 -0.001 0.000 2.618 646 S HA 0.511 4.981 4.470 -0.001 0.000 0.277 646 S C -0.593 174.013 174.600 0.009 0.000 1.138 646 S CA -0.594 57.608 58.200 0.003 0.000 0.844 646 S CB 3.007 66.207 63.200 0.000 0.000 1.127 646 S HN 0.262 nan 8.310 nan 0.000 0.474 647 E N 1.569 121.778 120.200 0.016 0.000 2.738 647 E HA 0.136 4.486 4.350 -0.001 0.000 0.347 647 E C -2.116 174.498 176.600 0.023 0.000 1.077 647 E CA -0.252 56.166 56.400 0.030 0.000 0.755 647 E CB 0.568 30.298 29.700 0.050 0.000 1.576 647 E HN 0.466 nan 8.360 nan 0.000 0.379 648 D N 4.991 125.405 120.400 0.024 0.000 2.422 648 D HA 0.200 4.839 4.640 -0.001 0.000 0.227 648 D C -0.320 175.975 176.300 -0.007 0.000 1.190 648 D CA -0.231 53.777 54.000 0.012 0.000 0.905 648 D CB 0.285 41.103 40.800 0.031 0.000 1.034 648 D HN 0.473 nan 8.370 nan 0.000 0.507 649 I N 3.967 124.515 120.570 -0.036 0.000 2.352 649 I HA 0.170 4.340 4.170 -0.001 0.000 0.290 649 I C 1.059 177.076 176.117 -0.167 0.000 1.036 649 I CA -0.268 60.984 61.300 -0.079 0.000 1.336 649 I CB 0.733 38.699 38.000 -0.056 0.000 1.407 649 I HN 0.102 nan 8.210 nan 0.000 0.497 650 K N 3.082 123.306 120.400 -0.294 0.000 2.316 650 K HA 0.392 4.712 4.320 -0.001 0.000 0.234 650 K C 1.076 177.423 176.600 -0.421 0.000 1.054 650 K CA -0.594 55.448 56.287 -0.409 0.000 0.879 650 K CB 1.684 33.769 32.500 -0.692 0.000 1.252 650 K HN 0.598 nan 8.250 nan 0.000 0.471 651 S N -0.042 115.363 115.700 -0.491 0.000 2.353 651 S HA -0.200 4.269 4.470 -0.001 0.000 0.222 651 S C 1.572 175.777 174.600 -0.659 0.000 1.035 651 S CA 1.443 59.264 58.200 -0.632 0.000 1.025 651 S CB -0.467 62.185 63.200 -0.914 0.000 0.902 651 S HN 0.555 nan 8.310 nan 0.000 0.440 652 Y N 1.791 121.938 120.300 -0.255 0.000 2.458 652 Y HA 0.435 4.985 4.550 -0.001 0.000 0.256 652 Y C 0.141 175.791 175.900 -0.415 0.000 1.159 652 Y CA -1.727 56.166 58.100 -0.344 0.000 1.261 652 Y CB -0.481 37.804 38.460 -0.291 0.000 1.119 652 Y HN 0.568 nan 8.280 nan 0.000 0.524 653 Y N -3.913 116.265 120.300 -0.204 0.000 2.573 653 Y HA 0.640 5.189 4.550 -0.000 0.000 0.328 653 Y C -1.205 174.707 175.900 0.020 0.000 1.170 653 Y CA -1.909 56.119 58.100 -0.119 0.000 1.078 653 Y CB 0.613 39.130 38.460 0.096 0.000 1.341 653 Y HN -0.250 nan 8.280 nan 0.000 0.459 654 T N 3.041 117.741 114.554 0.245 0.000 2.797 654 T HA 0.617 4.967 4.350 -0.001 0.000 0.279 654 T C -1.099 173.806 174.700 0.341 0.000 0.991 654 T CA -0.706 61.507 62.100 0.188 0.000 0.979 654 T CB 1.543 70.481 68.868 0.117 0.000 0.943 654 T HN 0.592 nan 8.240 nan 0.000 0.444 655 V N 4.929 124.991 119.914 0.247 0.000 2.370 655 V HA 0.505 4.625 4.120 -0.001 0.000 0.283 655 V C 0.157 176.251 176.094 -0.001 0.000 1.023 655 V CA -0.747 61.620 62.300 0.111 0.000 0.857 655 V CB 1.138 33.056 31.823 0.159 0.000 0.985 655 V HN 0.710 nan 8.190 nan 0.000 0.443 656 R N 3.352 123.806 120.500 -0.077 0.000 2.711 656 R HA 0.596 4.936 4.340 -0.001 0.000 0.284 656 R C -0.771 175.466 176.300 -0.105 0.000 0.968 656 R CA -0.738 55.322 56.100 -0.065 0.000 0.924 656 R CB 2.493 32.740 30.300 -0.088 0.000 1.162 656 R HN 0.730 nan 8.270 nan 0.000 0.465 657 Q N 3.294 123.057 119.800 -0.061 0.000 2.322 657 Q HA 0.460 4.799 4.340 -0.001 0.000 0.265 657 Q C -1.355 174.628 176.000 -0.030 0.000 0.985 657 Q CA -0.504 55.270 55.803 -0.049 0.000 0.849 657 Q CB 1.093 29.813 28.738 -0.030 0.000 1.274 657 Q HN 0.495 nan 8.270 nan 0.000 0.449 658 L N 2.159 123.370 121.223 -0.021 0.000 2.303 658 L HA 0.611 4.951 4.340 -0.001 0.000 0.266 658 L C -0.607 176.249 176.870 -0.024 0.000 1.011 658 L CA -0.905 53.916 54.840 -0.032 0.000 0.818 658 L CB 2.105 44.130 42.059 -0.057 0.000 1.326 658 L HN 0.668 nan 8.230 nan 0.000 0.435 659 E N 1.607 121.782 120.200 -0.041 0.000 2.185 659 E HA 0.450 4.799 4.350 -0.001 0.000 0.261 659 E C -1.773 174.808 176.600 -0.031 0.000 0.879 659 E CA -0.749 55.643 56.400 -0.012 0.000 0.756 659 E CB 1.930 31.626 29.700 -0.006 0.000 1.152 659 E HN 0.384 nan 8.360 nan 0.000 0.416 660 L N 3.964 125.210 121.223 0.037 0.000 2.295 660 L HA 0.494 4.834 4.340 -0.001 0.000 0.285 660 L C -0.986 175.977 176.870 0.155 0.000 1.035 660 L CA -0.131 54.747 54.840 0.065 0.000 0.806 660 L CB 1.512 43.686 42.059 0.191 0.000 1.214 660 L HN 0.677 nan 8.230 nan 0.000 0.426 661 E N 3.744 123.949 120.200 0.007 0.000 2.246 661 E HA 0.211 4.561 4.350 -0.001 0.000 0.266 661 E C -1.196 175.215 176.600 -0.315 0.000 0.880 661 E CA -0.730 55.620 56.400 -0.083 0.000 0.762 661 E CB 1.150 30.821 29.700 -0.049 0.000 1.180 661 E HN 0.637 nan 8.360 nan 0.000 0.416 662 N N 5.630 123.942 118.700 -0.648 0.000 2.399 662 N HA 0.046 4.786 4.740 -0.001 0.000 0.259 662 N C 0.883 176.197 175.510 -0.325 0.000 1.160 662 N CA 0.128 52.733 53.050 -0.741 0.000 0.946 662 N CB 0.612 38.430 38.487 -1.115 0.000 1.156 662 N HN 0.698 nan 8.380 nan 0.000 0.489 663 L N 2.337 123.428 121.223 -0.219 0.000 2.450 663 L HA -0.139 4.201 4.340 -0.001 0.000 0.224 663 L C 1.680 178.492 176.870 -0.097 0.000 1.149 663 L CA 0.824 55.590 54.840 -0.124 0.000 0.816 663 L CB -0.212 41.794 42.059 -0.089 0.000 0.932 663 L HN 0.505 nan 8.230 nan 0.000 0.449 664 T N -1.768 112.716 114.554 -0.117 0.000 2.837 664 T HA -0.106 4.243 4.350 -0.001 0.000 0.248 664 T C 1.901 176.574 174.700 -0.045 0.000 1.033 664 T CA 1.641 63.700 62.100 -0.068 0.000 1.150 664 T CB -0.129 68.703 68.868 -0.061 0.000 0.865 664 T HN 0.450 nan 8.240 nan 0.000 0.425 665 T N -0.071 114.453 114.554 -0.050 0.000 3.085 665 T HA 0.039 4.388 4.350 -0.001 0.000 0.263 665 T C 1.004 175.710 174.700 0.011 0.000 1.127 665 T CA 0.511 62.616 62.100 0.009 0.000 1.103 665 T CB -0.381 68.530 68.868 0.071 0.000 0.921 665 T HN 0.436 nan 8.240 nan 0.000 0.510 666 Q N 0.203 119.983 119.800 -0.033 0.000 2.452 666 Q HA -0.187 4.152 4.340 -0.001 0.000 0.248 666 Q C -0.075 175.943 176.000 0.030 0.000 0.874 666 Q CA 0.923 56.715 55.803 -0.018 0.000 1.208 666 Q CB -1.403 27.334 28.738 -0.002 0.000 1.569 666 Q HN 0.856 nan 8.270 nan 0.000 0.579 667 E N 0.995 121.243 120.200 0.079 0.000 2.349 667 E HA 0.337 4.686 4.350 -0.001 0.000 0.265 667 E C -0.050 176.708 176.600 0.263 0.000 1.064 667 E CA 0.538 57.068 56.400 0.216 0.000 0.886 667 E CB 0.893 30.839 29.700 0.410 0.000 1.036 667 E HN 0.208 nan 8.360 nan 0.000 0.413 668 T N 1.339 116.049 114.554 0.261 0.000 2.900 668 T HA 0.646 4.996 4.350 -0.001 0.000 0.295 668 T C -0.493 174.345 174.700 0.231 0.000 1.044 668 T CA -0.971 61.276 62.100 0.244 0.000 0.995 668 T CB 1.482 70.418 68.868 0.114 0.000 1.072 668 T HN 0.465 nan 8.240 nan 0.000 0.473 669 R N 0.916 121.556 120.500 0.235 0.000 2.744 669 R HA 0.463 4.803 4.340 -0.001 0.000 0.279 669 R C -0.835 175.506 176.300 0.068 0.000 0.977 669 R CA -0.926 55.233 56.100 0.097 0.000 0.906 669 R CB 2.326 32.624 30.300 -0.004 0.000 1.197 669 R HN 0.819 nan 8.270 nan 0.000 0.463 670 E N 3.728 123.940 120.200 0.019 0.000 2.194 670 E HA 0.155 4.505 4.350 -0.001 0.000 0.284 670 E C -0.681 175.922 176.600 0.006 0.000 1.035 670 E CA -0.348 56.058 56.400 0.011 0.000 0.836 670 E CB 0.700 30.399 29.700 -0.002 0.000 1.070 670 E HN 0.302 nan 8.360 nan 0.000 0.401 671 I N 6.175 126.767 120.570 0.038 0.000 2.362 671 I HA 0.258 4.427 4.170 -0.001 0.000 0.289 671 I C -0.023 176.132 176.117 0.062 0.000 0.994 671 I CA -0.784 60.569 61.300 0.088 0.000 1.158 671 I CB 1.224 39.351 38.000 0.211 0.000 1.315 671 I HN 0.555 nan 8.210 nan 0.000 0.451 672 L N 5.957 127.202 121.223 0.037 0.000 2.276 672 L HA 0.338 4.678 4.340 -0.001 0.000 0.286 672 L C 0.191 176.979 176.870 -0.137 0.000 1.061 672 L CA -0.365 54.400 54.840 -0.125 0.000 0.807 672 L CB 0.759 42.736 42.059 -0.136 0.000 1.177 672 L HN 0.503 nan 8.230 nan 0.000 0.429 673 H N 4.632 123.478 119.070 -0.373 0.000 2.551 673 H HA 0.329 4.885 4.556 -0.000 0.000 0.321 673 H C -1.503 173.591 175.328 -0.390 0.000 1.028 673 H CA -0.606 55.300 56.048 -0.236 0.000 1.215 673 H CB 0.928 30.576 29.762 -0.190 0.000 1.414 673 H HN 0.340 nan 8.280 nan 0.000 0.480 674 F N 4.881 124.780 119.950 -0.084 0.000 2.332 674 F HA 0.149 4.675 4.527 -0.000 0.000 0.368 674 F C 0.370 176.299 175.800 0.216 0.000 1.110 674 F CA -0.717 57.350 58.000 0.110 0.000 1.087 674 F CB 0.580 39.528 39.000 -0.087 0.000 1.235 674 F HN 0.555 nan 8.300 nan 0.000 0.470 675 H N 3.958 123.210 119.070 0.302 0.000 2.623 675 H HA 0.199 4.755 4.556 -0.001 0.000 0.299 675 H C -1.520 173.909 175.328 0.167 0.000 1.052 675 H CA -1.383 54.750 56.048 0.142 0.000 1.231 675 H CB 0.152 29.977 29.762 0.106 0.000 1.389 675 H HN 0.556 nan 8.280 nan 0.000 0.469 676 Y N 4.519 124.781 120.300 -0.063 0.000 2.452 676 Y HA 0.139 4.689 4.550 -0.000 0.000 0.348 676 Y C 1.145 176.956 175.900 -0.148 0.000 0.985 676 Y CA 0.088 57.945 58.100 -0.404 0.000 1.214 676 Y CB 0.799 38.667 38.460 -0.986 0.000 1.136 676 Y HN 0.678 nan 8.280 nan 0.000 0.523 677 T N -1.106 113.238 114.554 -0.350 0.000 3.107 677 T HA 0.014 4.364 4.350 -0.001 0.000 0.249 677 T C 0.597 175.259 174.700 -0.064 0.000 1.096 677 T CA 0.546 62.488 62.100 -0.263 0.000 1.012 677 T CB -0.393 68.258 68.868 -0.362 0.000 0.977 677 T HN 0.624 nan 8.240 nan 0.000 0.527 678 T N -1.146 113.359 114.554 -0.081 0.000 3.416 678 T HA 0.356 4.706 4.350 -0.001 0.000 0.245 678 T C -1.117 173.779 174.700 0.326 0.000 1.081 678 T CA -0.772 61.370 62.100 0.070 0.000 1.190 678 T CB -0.434 68.423 68.868 -0.020 0.000 1.068 678 T HN 0.375 nan 8.240 nan 0.000 0.580 679 W N 4.427 125.825 121.300 0.163 0.000 2.517 679 W HA 0.408 5.067 4.660 -0.001 0.000 0.301 679 W C -2.988 173.521 176.519 -0.016 0.000 1.002 679 W CA -3.166 54.207 57.345 0.046 0.000 1.415 679 W CB 1.649 31.090 29.460 -0.031 0.000 1.275 679 W HN 0.164 nan 8.180 nan 0.000 0.413 680 P HA 0.040 nan 4.420 nan 0.000 0.272 680 P C 0.038 177.386 177.300 0.080 0.000 1.230 680 P CA 0.164 63.360 63.100 0.160 0.000 0.788 680 P CB 1.355 33.130 31.700 0.125 0.000 0.949 681 D N 1.671 122.082 120.400 0.018 0.000 2.533 681 D HA -0.062 4.578 4.640 -0.001 0.000 0.236 681 D C 0.638 176.953 176.300 0.024 0.000 1.137 681 D CA 0.612 54.555 54.000 -0.094 0.000 0.867 681 D CB -0.390 40.443 40.800 0.056 0.000 1.170 681 D HN 0.342 nan 8.370 nan 0.000 0.474 682 F N -0.773 119.147 119.950 -0.050 0.000 3.048 682 F HA -0.237 4.290 4.527 -0.001 0.000 0.287 682 F C 1.358 177.159 175.800 0.001 0.000 0.796 682 F CA 1.082 59.060 58.000 -0.036 0.000 1.111 682 F CB -1.551 37.427 39.000 -0.036 0.000 1.320 682 F HN 0.449 nan 8.300 nan 0.000 0.430 683 G N -0.718 108.164 108.800 0.137 0.000 2.971 683 G HA2 0.748 4.708 3.960 -0.001 0.000 0.235 683 G HA3 0.748 4.708 3.960 -0.001 0.000 0.235 683 G C -0.449 174.556 174.900 0.175 0.000 1.351 683 G CA -0.052 45.129 45.100 0.135 0.000 1.039 683 G HN 0.612 nan 8.290 nan 0.000 0.563 684 V N -3.209 116.647 119.914 -0.098 0.000 3.113 684 V HA 0.741 4.861 4.120 -0.001 0.000 0.316 684 V C -2.763 172.672 176.094 -1.098 0.000 1.125 684 V CA -2.561 59.365 62.300 -0.623 0.000 1.026 684 V CB 1.618 33.074 31.823 -0.612 0.000 1.080 684 V HN 0.505 nan 8.190 nan 0.000 0.444 685 P HA 0.190 nan 4.420 nan 0.000 0.271 685 P C 0.604 177.546 177.300 -0.598 0.000 1.233 685 P CA 0.030 62.316 63.100 -1.357 0.000 0.789 685 P CB 0.608 31.368 31.700 -1.567 0.000 0.951 686 E N 0.956 120.981 120.200 -0.292 0.000 2.114 686 E HA -0.173 4.177 4.350 -0.001 0.000 0.199 686 E C 0.136 176.588 176.600 -0.247 0.000 1.008 686 E CA 1.829 58.041 56.400 -0.314 0.000 0.810 686 E CB -0.097 29.223 29.700 -0.634 0.000 0.739 686 E HN 0.516 nan 8.360 nan 0.000 0.456 687 S N -4.108 111.493 115.700 -0.165 0.000 2.615 687 S HA 0.373 4.843 4.470 -0.001 0.000 0.268 687 S C -2.526 172.173 174.600 0.164 0.000 1.146 687 S CA -0.961 57.233 58.200 -0.010 0.000 0.818 687 S CB 1.463 64.626 63.200 -0.063 0.000 1.111 687 S HN -0.190 nan 8.310 nan 0.000 0.465 688 P HA 0.056 nan 4.420 nan 0.000 0.217 688 P C 1.621 178.953 177.300 0.053 0.000 1.150 688 P CA 2.063 65.160 63.100 -0.004 0.000 0.832 688 P CB -0.172 31.375 31.700 -0.254 0.000 0.787 689 A N 0.213 123.040 122.820 0.012 0.000 1.877 689 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 689 A C 2.399 180.015 177.584 0.054 0.000 1.186 689 A CA 2.513 54.547 52.037 -0.005 0.000 0.620 689 A CB -1.683 17.319 19.000 0.003 0.000 0.822 689 A HN 0.328 nan 8.150 nan 0.000 0.443 690 S N -0.919 114.850 115.700 0.115 0.000 2.368 690 S HA -0.189 4.281 4.470 -0.001 0.000 0.225 690 S C 1.858 176.658 174.600 0.334 0.000 1.030 690 S CA 1.469 59.814 58.200 0.241 0.000 0.999 690 S CB -0.824 62.439 63.200 0.105 0.000 0.844 690 S HN 0.608 nan 8.310 nan 0.000 0.459 691 F N 2.587 122.601 119.950 0.107 0.000 2.102 691 F HA 0.055 4.581 4.527 -0.001 0.000 0.298 691 F C 1.942 177.721 175.800 -0.034 0.000 1.105 691 F CA 1.269 59.268 58.000 -0.001 0.000 1.239 691 F CB -0.443 38.535 39.000 -0.038 0.000 0.991 691 F HN 0.139 nan 8.300 nan 0.000 0.474 692 L N 0.177 121.241 121.223 -0.266 0.000 2.056 692 L HA -0.231 4.109 4.340 -0.001 0.000 0.207 692 L C 2.278 178.570 176.870 -0.963 0.000 1.078 692 L CA 1.692 56.046 54.840 -0.810 0.000 0.749 692 L CB -0.943 40.711 42.059 -0.674 0.000 0.901 692 L HN 0.233 nan 8.230 nan 0.000 0.433 693 N N 0.114 118.595 118.700 -0.365 0.000 2.069 693 N HA -0.269 4.470 4.740 -0.001 0.000 0.191 693 N C 1.728 177.173 175.510 -0.109 0.000 1.031 693 N CA 1.402 54.402 53.050 -0.083 0.000 0.852 693 N CB -0.216 38.356 38.487 0.142 0.000 1.018 693 N HN 0.229 nan 8.380 nan 0.000 0.423 694 F N 0.496 120.275 119.950 -0.285 0.000 2.102 694 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 694 F C 1.967 177.529 175.800 -0.398 0.000 1.105 694 F CA 0.907 58.643 58.000 -0.440 0.000 1.239 694 F CB -0.647 38.266 39.000 -0.145 0.000 0.991 694 F HN 0.142 nan 8.300 nan 0.000 0.474 695 L N -0.213 120.699 121.223 -0.519 0.000 2.017 695 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 695 L C 2.130 178.777 176.870 -0.372 0.000 1.073 695 L CA 1.909 56.411 54.840 -0.563 0.000 0.745 695 L CB -1.360 40.205 42.059 -0.823 0.000 0.894 695 L HN 0.099 nan 8.230 nan 0.000 0.432 696 F N 0.283 120.072 119.950 -0.269 0.000 2.171 696 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 696 F C 2.543 178.223 175.800 -0.199 0.000 1.090 696 F CA 1.480 59.376 58.000 -0.173 0.000 1.293 696 F CB -1.217 37.731 39.000 -0.087 0.000 1.013 696 F HN 0.159 nan 8.300 nan 0.000 0.486 697 K N 0.702 121.050 120.400 -0.087 0.000 2.026 697 K HA -0.095 4.225 4.320 -0.001 0.000 0.208 697 K C 1.967 178.347 176.600 -0.367 0.000 1.048 697 K CA 1.219 57.416 56.287 -0.150 0.000 0.929 697 K CB -0.614 31.765 32.500 -0.201 0.000 0.713 697 K HN 0.082 nan 8.250 nan 0.000 0.439 698 V N 1.036 120.501 119.914 -0.747 0.000 2.427 698 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 698 V C 2.357 178.147 176.094 -0.507 0.000 1.051 698 V CA 1.853 63.474 62.300 -1.130 0.000 1.048 698 V CB -0.464 30.722 31.823 -1.062 0.000 0.666 698 V HN 0.307 nan 8.190 nan 0.000 0.456 699 R N 0.131 120.473 120.500 -0.263 0.000 2.062 699 R HA -0.153 4.187 4.340 -0.001 0.000 0.231 699 R C 2.276 178.541 176.300 -0.059 0.000 1.136 699 R CA 1.740 57.777 56.100 -0.104 0.000 0.948 699 R CB -0.360 29.936 30.300 -0.008 0.000 0.845 699 R HN 0.593 nan 8.270 nan 0.000 0.430 700 E N 0.522 120.701 120.200 -0.035 0.000 2.331 700 E HA -0.152 4.197 4.350 -0.001 0.000 0.199 700 E C 1.786 178.405 176.600 0.032 0.000 1.008 700 E CA 1.352 57.756 56.400 0.006 0.000 0.843 700 E CB -0.032 29.686 29.700 0.029 0.000 0.761 700 E HN 0.352 nan 8.360 nan 0.000 0.507 701 S N -0.679 115.036 115.700 0.026 0.000 2.522 701 S HA 0.072 4.542 4.470 -0.001 0.000 0.227 701 S C 1.789 176.462 174.600 0.122 0.000 0.986 701 S CA 0.501 58.773 58.200 0.120 0.000 0.929 701 S CB 0.188 63.546 63.200 0.264 0.000 0.769 701 S HN 0.390 nan 8.310 nan 0.000 0.529 702 G N 0.711 109.558 108.800 0.079 0.000 2.205 702 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.261 702 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.261 702 G C 1.020 176.040 174.900 0.201 0.000 0.980 702 G CA 0.541 45.713 45.100 0.120 0.000 0.632 702 G HN 0.646 nan 8.290 nan 0.000 0.533 703 S N -0.128 115.660 115.700 0.147 0.000 2.440 703 S HA 0.020 4.489 4.470 -0.001 0.000 0.238 703 S C 2.000 176.673 174.600 0.123 0.000 1.010 703 S CA 1.363 59.654 58.200 0.151 0.000 0.972 703 S CB -0.129 63.170 63.200 0.165 0.000 0.774 703 S HN 0.553 nan 8.310 nan 0.000 0.501 704 L N 0.745 122.001 121.223 0.055 0.000 2.607 704 L HA 0.226 4.565 4.340 -0.001 0.000 0.228 704 L C 1.096 177.949 176.870 -0.028 0.000 1.123 704 L CA -0.241 54.599 54.840 -0.001 0.000 0.890 704 L CB -0.095 41.946 42.059 -0.030 0.000 1.103 704 L HN 0.140 nan 8.230 nan 0.000 0.468 705 S N 0.866 116.569 115.700 0.005 0.000 2.568 705 S HA 0.097 4.566 4.470 -0.001 0.000 0.282 705 S C -1.414 173.116 174.600 -0.116 0.000 1.338 705 S CA -0.906 57.251 58.200 -0.071 0.000 1.045 705 S CB 0.957 64.089 63.200 -0.113 0.000 0.873 705 S HN -0.042 nan 8.310 nan 0.000 0.516 706 P HA -0.008 nan 4.420 nan 0.000 0.228 706 P C 1.103 178.311 177.300 -0.153 0.000 1.151 706 P CA 0.557 63.583 63.100 -0.122 0.000 0.770 706 P CB 0.133 31.771 31.700 -0.103 0.000 0.786 707 E N -1.129 118.919 120.200 -0.254 0.000 2.110 707 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 707 E C 0.700 177.108 176.600 -0.320 0.000 0.988 707 E CA 1.127 57.323 56.400 -0.341 0.000 0.804 707 E CB -0.254 29.131 29.700 -0.525 0.000 0.745 707 E HN 0.487 nan 8.360 nan 0.000 0.458 708 H N -0.902 118.139 119.070 -0.049 0.000 2.530 708 H HA 0.398 4.953 4.556 -0.000 0.000 0.342 708 H C 0.689 175.976 175.328 -0.069 0.000 1.312 708 H CA -0.170 55.844 56.048 -0.057 0.000 1.376 708 H CB -0.061 29.675 29.762 -0.042 0.000 1.692 708 H HN 0.013 nan 8.280 nan 0.000 0.622 709 G N 0.521 109.362 108.800 0.068 0.000 2.684 709 G HA2 0.165 4.125 3.960 -0.001 0.000 0.255 709 G HA3 0.165 4.125 3.960 -0.001 0.000 0.255 709 G C -2.237 172.658 174.900 -0.009 0.000 1.219 709 G CA -0.894 44.200 45.100 -0.010 0.000 0.901 709 G HN 0.384 nan 8.290 nan 0.000 0.548 710 P HA 0.107 nan 4.420 nan 0.000 0.271 710 P C 0.328 177.618 177.300 -0.017 0.000 1.216 710 P CA -0.189 62.880 63.100 -0.051 0.000 0.776 710 P CB 1.323 32.981 31.700 -0.070 0.000 0.881 711 V N 4.347 124.271 119.914 0.016 0.000 2.999 711 V HA -0.001 4.119 4.120 -0.001 0.000 0.307 711 V C -0.125 176.007 176.094 0.064 0.000 1.084 711 V CA 0.160 62.500 62.300 0.066 0.000 1.155 711 V CB 0.831 32.729 31.823 0.125 0.000 0.975 711 V HN 0.244 nan 8.190 nan 0.000 0.490 712 V N 6.793 126.730 119.914 0.038 0.000 2.394 712 V HA 0.448 4.568 4.120 -0.001 0.000 0.282 712 V C -0.155 175.975 176.094 0.060 0.000 1.031 712 V CA -0.365 61.938 62.300 0.004 0.000 0.881 712 V CB 1.518 33.263 31.823 -0.129 0.000 0.982 712 V HN 0.696 nan 8.190 nan 0.000 0.451 713 V N 5.520 125.468 119.914 0.056 0.000 2.495 713 V HA 0.690 4.809 4.120 -0.001 0.000 0.298 713 V C -0.521 175.584 176.094 0.019 0.000 1.031 713 V CA -0.551 61.738 62.300 -0.018 0.000 0.871 713 V CB 1.669 33.480 31.823 -0.022 0.000 0.988 713 V HN 1.191 nan 8.190 nan 0.000 0.432 714 H N 2.135 121.134 119.070 -0.118 0.000 3.017 714 H HA 0.849 5.405 4.556 -0.001 0.000 0.346 714 H C -0.307 174.918 175.328 -0.171 0.000 1.286 714 H CA -0.215 55.756 56.048 -0.128 0.000 1.120 714 H CB 1.459 31.156 29.762 -0.109 0.000 1.860 714 H HN 0.762 nan 8.280 nan 0.000 0.542 715 C N -0.502 118.748 119.300 -0.083 0.000 4.380 715 C HA 0.627 5.087 4.460 -0.001 0.000 0.230 715 C C 1.831 176.857 174.990 0.059 0.000 4.272 715 C CA 0.319 59.238 59.018 -0.164 0.000 1.705 715 C CB 0.861 28.401 27.740 -0.334 0.000 4.970 715 C HN 0.820 nan 8.230 nan 0.000 0.486 716 S N 0.320 116.012 115.700 -0.013 0.000 2.398 716 S HA 0.253 4.723 4.470 -0.001 0.000 0.220 716 S C 1.813 176.524 174.600 0.186 0.000 1.046 716 S CA 1.383 59.643 58.200 0.101 0.000 0.953 716 S CB -0.606 62.670 63.200 0.126 0.000 0.856 716 S HN 1.093 nan 8.310 nan 0.000 0.506 717 A N -0.452 122.471 122.820 0.171 0.000 2.169 717 A HA 0.534 4.854 4.320 -0.001 0.000 0.210 717 A C 1.518 179.142 177.584 0.068 0.000 1.168 717 A CA 0.870 53.052 52.037 0.241 0.000 0.813 717 A CB -0.636 18.439 19.000 0.124 0.000 0.861 717 A HN 1.385 nan 8.150 nan 0.000 0.481 718 G N -0.258 108.536 108.800 -0.010 0.000 2.149 718 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.235 718 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.235 718 G C 0.615 175.478 174.900 -0.062 0.000 1.018 718 G CA 0.799 45.878 45.100 -0.034 0.000 0.728 718 G HN 1.342 nan 8.290 nan 0.000 0.508 719 I N -5.011 115.501 120.570 -0.097 0.000 4.547 719 I HA 0.449 4.619 4.170 -0.001 0.000 0.303 719 I C 1.930 177.980 176.117 -0.112 0.000 1.188 719 I CA 0.880 62.132 61.300 -0.081 0.000 1.320 719 I CB -0.418 37.556 38.000 -0.044 0.000 1.495 719 I HN 0.062 nan 8.210 nan 0.000 0.462 720 G N 1.826 110.506 108.800 -0.201 0.000 2.547 720 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.214 720 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.214 720 G C 1.658 176.373 174.900 -0.309 0.000 1.254 720 G CA 0.761 45.717 45.100 -0.239 0.000 0.817 720 G HN 0.231 nan 8.290 nan 0.000 0.551 721 R N 0.263 120.421 120.500 -0.570 0.000 2.075 721 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 721 R C 3.068 179.011 176.300 -0.596 0.000 1.126 721 R CA 1.375 56.864 56.100 -1.018 0.000 0.963 721 R CB -0.380 28.955 30.300 -1.609 0.000 0.858 721 R HN 0.294 nan 8.270 nan 0.000 0.435 722 S N -0.011 115.461 115.700 -0.381 0.000 2.370 722 S HA -0.120 4.350 4.470 -0.001 0.000 0.226 722 S C 2.010 176.581 174.600 -0.049 0.000 1.033 722 S CA 1.390 59.483 58.200 -0.177 0.000 1.011 722 S CB -0.438 62.675 63.200 -0.144 0.000 0.852 722 S HN 0.631 nan 8.310 nan 0.000 0.457 723 G N 1.110 109.869 108.800 -0.068 0.000 2.408 723 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 723 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 723 G C 1.433 176.359 174.900 0.043 0.000 1.150 723 G CA 1.418 46.513 45.100 -0.009 0.000 0.776 723 G HN 0.499 nan 8.290 nan 0.000 0.542 724 T N 0.755 115.353 114.554 0.074 0.000 2.777 724 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 724 T C 1.923 176.789 174.700 0.277 0.000 1.040 724 T CA 1.056 63.263 62.100 0.178 0.000 1.141 724 T CB -0.294 68.756 68.868 0.303 0.000 0.868 724 T HN 0.249 nan 8.240 nan 0.000 0.444 725 F N 1.580 121.681 119.950 0.252 0.000 2.069 725 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 725 F C 2.410 178.300 175.800 0.150 0.000 1.113 725 F CA 0.949 59.195 58.000 0.410 0.000 1.214 725 F CB -0.752 38.420 39.000 0.286 0.000 0.978 725 F HN 0.152 nan 8.300 nan 0.000 0.474 726 C N 0.138 119.424 119.300 -0.023 0.000 2.440 726 C HA -0.087 4.373 4.460 -0.001 0.000 0.278 726 C C 2.644 177.471 174.990 -0.272 0.000 1.295 726 C CA 0.726 59.460 59.018 -0.473 0.000 1.738 726 C CB -1.452 25.840 27.740 -0.746 0.000 1.987 726 C HN 0.658 nan 8.230 nan 0.000 0.492 727 L N 2.071 123.243 121.223 -0.086 0.000 2.017 727 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 727 L C 2.590 179.455 176.870 -0.008 0.000 1.073 727 L CA 2.366 57.199 54.840 -0.012 0.000 0.745 727 L CB -0.999 41.086 42.059 0.044 0.000 0.894 727 L HN 0.248 nan 8.230 nan 0.000 0.432 728 A N -0.655 122.172 122.820 0.011 0.000 1.883 728 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 728 A C 2.106 179.686 177.584 -0.007 0.000 1.186 728 A CA 2.024 54.084 52.037 0.038 0.000 0.624 728 A CB -1.161 17.963 19.000 0.208 0.000 0.822 728 A HN 0.591 nan 8.150 nan 0.000 0.444 729 D N -1.194 119.137 120.400 -0.114 0.000 2.092 729 D HA -0.123 4.516 4.640 -0.001 0.000 0.193 729 D C 1.989 178.310 176.300 0.035 0.000 0.994 729 D CA 2.091 56.028 54.000 -0.104 0.000 0.828 729 D CB -0.274 40.408 40.800 -0.196 0.000 0.963 729 D HN 0.344 nan 8.370 nan 0.000 0.450 730 T N -0.949 113.659 114.554 0.089 0.000 2.708 730 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 730 T C 2.206 176.943 174.700 0.061 0.000 1.037 730 T CA 1.330 63.503 62.100 0.121 0.000 1.146 730 T CB -0.664 68.301 68.868 0.162 0.000 0.865 730 T HN 0.297 nan 8.240 nan 0.000 0.435 731 C N 0.822 120.143 119.300 0.034 0.000 2.425 731 C HA 0.059 4.519 4.460 -0.001 0.000 0.277 731 C C 2.692 177.698 174.990 0.027 0.000 1.280 731 C CA 0.330 59.356 59.018 0.013 0.000 1.744 731 C CB -1.383 26.342 27.740 -0.025 0.000 1.989 731 C HN 0.513 nan 8.230 nan 0.000 0.491 732 L N -0.025 121.224 121.223 0.043 0.000 2.027 732 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 732 L C 2.584 179.494 176.870 0.067 0.000 1.074 732 L CA 1.379 56.264 54.840 0.075 0.000 0.745 732 L CB -0.565 41.556 42.059 0.105 0.000 0.898 732 L HN 0.370 nan 8.230 nan 0.000 0.433 733 L N -0.489 120.765 121.223 0.053 0.000 1.990 733 L HA -0.306 4.034 4.340 -0.001 0.000 0.213 733 L C 2.547 179.435 176.870 0.029 0.000 1.072 733 L CA 1.537 56.400 54.840 0.037 0.000 0.755 733 L CB -0.554 41.522 42.059 0.028 0.000 0.889 733 L HN 0.283 nan 8.230 nan 0.000 0.432 734 L N -1.215 120.025 121.223 0.028 0.000 2.042 734 L HA -0.271 4.069 4.340 -0.001 0.000 0.210 734 L C 2.631 179.507 176.870 0.010 0.000 1.076 734 L CA 1.383 56.233 54.840 0.017 0.000 0.749 734 L CB -0.439 41.630 42.059 0.017 0.000 0.893 734 L HN 0.358 nan 8.230 nan 0.000 0.432 735 M N -0.774 118.836 119.600 0.017 0.000 2.374 735 M HA -0.186 4.294 4.480 -0.001 0.000 0.264 735 M C 1.572 177.886 176.300 0.023 0.000 1.067 735 M CA 1.359 56.664 55.300 0.008 0.000 1.103 735 M CB -0.378 32.242 32.600 0.033 0.000 1.402 735 M HN 0.222 nan 8.290 nan 0.000 0.444 736 D N 0.769 121.191 120.400 0.037 0.000 2.162 736 D HA -0.119 4.520 4.640 -0.001 0.000 0.205 736 D C 1.849 178.157 176.300 0.013 0.000 0.964 736 D CA 1.186 55.207 54.000 0.035 0.000 0.847 736 D CB 0.210 41.031 40.800 0.035 0.000 0.988 736 D HN 0.313 nan 8.370 nan 0.000 0.480 737 K N -0.100 120.304 120.400 0.007 0.000 2.103 737 K HA 0.021 4.340 4.320 -0.001 0.000 0.204 737 K C 0.722 177.318 176.600 -0.006 0.000 1.052 737 K CA 0.512 56.798 56.287 -0.001 0.000 0.945 737 K CB -0.057 32.441 32.500 -0.002 0.000 0.722 737 K HN -0.104 nan 8.250 nan 0.000 0.443 738 R N 1.500 121.995 120.500 -0.008 0.000 2.543 738 R HA 0.050 4.390 4.340 -0.001 0.000 0.277 738 R C 1.022 177.307 176.300 -0.024 0.000 1.074 738 R CA -0.038 56.052 56.100 -0.016 0.000 1.076 738 R CB 0.749 31.036 30.300 -0.021 0.000 0.993 738 R HN 0.241 nan 8.270 nan 0.000 0.459 739 K N 1.455 121.841 120.400 -0.024 0.000 2.057 739 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 739 K C 0.036 176.609 176.600 -0.044 0.000 1.049 739 K CA 1.551 57.822 56.287 -0.026 0.000 0.931 739 K CB 0.123 32.611 32.500 -0.020 0.000 0.714 739 K HN 0.453 nan 8.250 nan 0.000 0.440 740 D N 0.417 120.787 120.400 -0.050 0.000 2.485 740 D HA 0.191 4.830 4.640 -0.001 0.000 0.229 740 D C -2.108 174.134 176.300 -0.097 0.000 1.101 740 D CA -2.673 51.283 54.000 -0.073 0.000 0.906 740 D CB 1.731 42.499 40.800 -0.052 0.000 1.019 740 D HN -0.059 nan 8.370 nan 0.000 0.516 741 P HA -0.179 nan 4.420 nan 0.000 0.215 741 P C 1.301 178.499 177.300 -0.169 0.000 1.157 741 P CA 1.322 64.304 63.100 -0.197 0.000 0.874 741 P CB 0.077 31.530 31.700 -0.412 0.000 0.790 742 S N -0.774 114.814 115.700 -0.186 0.000 2.537 742 S HA -0.109 4.360 4.470 -0.001 0.000 0.240 742 S C 1.856 176.423 174.600 -0.056 0.000 0.981 742 S CA 1.184 59.317 58.200 -0.111 0.000 0.948 742 S CB -1.520 61.622 63.200 -0.097 0.000 0.759 742 S HN 0.254 nan 8.310 nan 0.000 0.531 743 S N 0.470 116.137 115.700 -0.056 0.000 2.561 743 S HA 0.142 4.612 4.470 -0.001 0.000 0.225 743 S C 0.504 175.093 174.600 -0.018 0.000 0.977 743 S CA -0.190 57.993 58.200 -0.028 0.000 0.926 743 S CB -0.575 62.609 63.200 -0.027 0.000 0.769 743 S HN 0.308 nan 8.310 nan 0.000 0.533 744 V N 3.298 123.194 119.914 -0.030 0.000 2.439 744 V HA 0.243 4.362 4.120 -0.001 0.000 0.271 744 V C 0.000 176.082 176.094 -0.021 0.000 1.040 744 V CA -0.336 61.950 62.300 -0.023 0.000 1.002 744 V CB 0.756 32.558 31.823 -0.034 0.000 1.000 744 V HN 0.350 nan 8.190 nan 0.000 0.477 745 D N 4.945 125.344 120.400 -0.001 0.000 2.456 745 D HA 0.290 4.930 4.640 -0.001 0.000 0.219 745 D C 1.129 177.428 176.300 -0.002 0.000 1.126 745 D CA -0.257 53.753 54.000 0.017 0.000 0.890 745 D CB 0.998 41.826 40.800 0.046 0.000 1.025 745 D HN 0.462 nan 8.370 nan 0.000 0.511 746 I N 2.804 123.313 120.570 -0.102 0.000 2.315 746 I HA -0.285 3.884 4.170 -0.001 0.000 0.251 746 I C 2.374 178.510 176.117 0.032 0.000 1.125 746 I CA 0.954 62.158 61.300 -0.160 0.000 1.392 746 I CB -0.018 37.599 38.000 -0.639 0.000 1.065 746 I HN 0.350 nan 8.210 nan 0.000 0.424 747 K N 1.601 122.087 120.400 0.143 0.000 2.057 747 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 747 K C 2.111 178.798 176.600 0.144 0.000 1.050 747 K CA 1.345 57.760 56.287 0.212 0.000 0.935 747 K CB 0.062 32.708 32.500 0.242 0.000 0.715 747 K HN 0.207 nan 8.250 nan 0.000 0.439 748 K N 0.246 120.710 120.400 0.107 0.000 2.057 748 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 748 K C 2.023 178.683 176.600 0.101 0.000 1.049 748 K CA 1.365 57.708 56.287 0.092 0.000 0.931 748 K CB -0.031 32.511 32.500 0.071 0.000 0.714 748 K HN -0.000 nan 8.250 nan 0.000 0.440 749 V N 1.783 121.751 119.914 0.090 0.000 2.343 749 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 749 V C 2.202 178.374 176.094 0.129 0.000 1.051 749 V CA 1.362 63.722 62.300 0.099 0.000 1.036 749 V CB -0.431 31.432 31.823 0.067 0.000 0.654 749 V HN 0.248 nan 8.190 nan 0.000 0.451 750 L N -0.220 121.082 121.223 0.132 0.000 2.017 750 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 750 L C 2.193 179.164 176.870 0.169 0.000 1.073 750 L CA 1.859 56.793 54.840 0.157 0.000 0.745 750 L CB -0.667 41.503 42.059 0.185 0.000 0.894 750 L HN 0.202 nan 8.230 nan 0.000 0.432 751 L N -0.637 120.678 121.223 0.153 0.000 2.083 751 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 751 L C 2.573 179.538 176.870 0.159 0.000 1.083 751 L CA 1.332 56.257 54.840 0.141 0.000 0.752 751 L CB -0.535 41.589 42.059 0.109 0.000 0.899 751 L HN 0.340 nan 8.230 nan 0.000 0.433 752 E N 0.449 120.748 120.200 0.165 0.000 2.051 752 E HA -0.277 4.073 4.350 -0.001 0.000 0.192 752 E C 2.220 179.004 176.600 0.308 0.000 0.991 752 E CA 1.650 58.169 56.400 0.199 0.000 0.799 752 E CB -0.224 29.592 29.700 0.194 0.000 0.748 752 E HN 0.290 nan 8.360 nan 0.000 0.449 753 M N -0.284 119.505 119.600 0.314 0.000 2.159 753 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 753 M C 2.021 178.570 176.300 0.415 0.000 1.063 753 M CA 1.460 56.999 55.300 0.400 0.000 1.110 753 M CB 0.011 32.754 32.600 0.237 0.000 1.374 753 M HN -0.011 nan 8.290 nan 0.000 0.411 754 R N -0.182 120.499 120.500 0.302 0.000 2.341 754 R HA -0.104 4.235 4.340 -0.001 0.000 0.213 754 R C 1.604 178.169 176.300 0.441 0.000 1.082 754 R CA 0.767 57.057 56.100 0.316 0.000 1.017 754 R CB -0.083 30.360 30.300 0.238 0.000 0.860 754 R HN 0.421 nan 8.270 nan 0.000 0.473 755 K N -0.712 119.881 120.400 0.322 0.000 2.365 755 K HA -0.049 4.271 4.320 -0.001 0.000 0.199 755 K C 0.887 177.625 176.600 0.229 0.000 1.045 755 K CA 0.907 57.337 56.287 0.238 0.000 0.962 755 K CB 0.198 32.633 32.500 -0.107 0.000 0.759 755 K HN 0.126 nan 8.250 nan 0.000 0.469 756 F N 0.033 120.261 119.950 0.463 0.000 2.582 756 F HA 0.202 4.729 4.527 -0.001 0.000 0.290 756 F C 0.768 176.700 175.800 0.221 0.000 1.115 756 F CA -0.084 58.112 58.000 0.326 0.000 1.445 756 F CB 0.576 39.681 39.000 0.175 0.000 1.126 756 F HN -0.229 nan 8.300 nan 0.000 0.574 757 R N 1.020 121.700 120.500 0.299 0.000 2.536 757 R HA 0.351 4.691 4.340 -0.001 0.000 0.269 757 R C -0.741 175.461 176.300 -0.163 0.000 1.113 757 R CA -0.659 55.331 56.100 -0.184 0.000 0.948 757 R CB 1.383 31.647 30.300 -0.061 0.000 1.237 757 R HN 0.112 nan 8.270 nan 0.000 0.441 758 M N 1.869 121.156 119.600 -0.522 0.000 2.240 758 M HA 0.328 4.808 4.480 -0.001 0.000 0.317 758 M C 1.013 177.298 176.300 -0.025 0.000 1.087 758 M CA 1.363 56.586 55.300 -0.129 0.000 1.176 758 M CB 0.491 32.997 32.600 -0.157 0.000 1.439 758 M HN 0.799 nan 8.290 nan 0.000 0.452 759 G N 1.193 110.024 108.800 0.052 0.000 2.187 759 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.261 759 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.261 759 G C -0.215 174.739 174.900 0.089 0.000 1.000 759 G CA 0.001 45.143 45.100 0.069 0.000 0.718 759 G HN 0.658 nan 8.290 nan 0.000 0.519 760 L N 0.668 121.946 121.223 0.092 0.000 2.584 760 L HA 0.361 4.700 4.340 -0.001 0.000 0.272 760 L C 1.391 178.344 176.870 0.138 0.000 1.195 760 L CA 0.575 55.468 54.840 0.088 0.000 0.920 760 L CB -0.481 41.639 42.059 0.101 0.000 1.173 760 L HN 0.447 nan 8.230 nan 0.000 0.489 761 I N 3.585 124.208 120.570 0.088 0.000 7.870 761 I HA -0.237 3.933 4.170 -0.001 0.000 0.126 761 I C 0.548 176.755 176.117 0.151 0.000 1.847 761 I CA 0.027 61.378 61.300 0.086 0.000 2.037 761 I CB -0.185 37.895 38.000 0.133 0.000 3.728 761 I HN 0.675 nan 8.210 nan 0.000 0.169 762 Q N 3.194 123.026 119.800 0.052 0.000 2.282 762 Q HA 0.168 4.507 4.340 -0.001 0.000 0.206 762 Q C 0.684 176.741 176.000 0.095 0.000 0.878 762 Q CA 1.091 56.998 55.803 0.173 0.000 0.944 762 Q CB 1.002 29.838 28.738 0.164 0.000 1.100 762 Q HN 0.857 nan 8.270 nan 0.000 0.509 763 T N -5.669 108.698 114.554 -0.311 0.000 2.868 763 T HA 0.633 4.983 4.350 -0.001 0.000 0.306 763 T C 0.660 174.872 174.700 -0.813 0.000 1.224 763 T CA -0.180 61.675 62.100 -0.409 0.000 1.012 763 T CB 1.483 70.299 68.868 -0.086 0.000 1.221 763 T HN -0.128 nan 8.240 nan 0.000 0.499 764 A N 0.751 123.257 122.820 -0.524 0.000 1.933 764 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 764 A C 1.868 179.309 177.584 -0.238 0.000 1.175 764 A CA 2.125 53.995 52.037 -0.279 0.000 0.628 764 A CB -1.202 17.836 19.000 0.063 0.000 0.814 764 A HN 0.955 nan 8.150 nan 0.000 0.444 765 D N -0.706 119.575 120.400 -0.198 0.000 2.144 765 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 765 D C 2.160 178.345 176.300 -0.191 0.000 0.978 765 D CA 1.344 55.221 54.000 -0.204 0.000 0.833 765 D CB -0.148 40.583 40.800 -0.114 0.000 0.961 765 D HN 0.583 nan 8.370 nan 0.000 0.470 766 Q N -0.623 119.082 119.800 -0.158 0.000 2.119 766 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 766 Q C 2.087 178.058 176.000 -0.049 0.000 0.972 766 Q CA 0.665 56.428 55.803 -0.067 0.000 0.847 766 Q CB -0.071 28.642 28.738 -0.043 0.000 0.903 766 Q HN 0.294 nan 8.270 nan 0.000 0.433 767 L N 1.048 122.186 121.223 -0.142 0.000 2.017 767 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 767 L C 2.418 179.187 176.870 -0.167 0.000 1.073 767 L CA 1.804 56.636 54.840 -0.014 0.000 0.745 767 L CB -0.449 41.649 42.059 0.064 0.000 0.894 767 L HN 0.047 nan 8.230 nan 0.000 0.432 768 R N -1.319 118.793 120.500 -0.646 0.000 2.083 768 R HA -0.276 4.063 4.340 -0.001 0.000 0.237 768 R C 2.394 178.440 176.300 -0.423 0.000 1.137 768 R CA 2.217 57.533 56.100 -1.307 0.000 0.951 768 R CB -0.782 28.590 30.300 -1.546 0.000 0.851 768 R HN 0.414 nan 8.270 nan 0.000 0.434 769 F N 1.576 121.311 119.950 -0.359 0.000 2.161 769 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 769 F C 2.530 178.191 175.800 -0.232 0.000 1.089 769 F CA 2.012 59.844 58.000 -0.281 0.000 1.282 769 F CB -0.351 38.439 39.000 -0.350 0.000 1.010 769 F HN 0.221 nan 8.300 nan 0.000 0.485 770 S N -0.897 114.790 115.700 -0.021 0.000 2.368 770 S HA -0.261 4.208 4.470 -0.001 0.000 0.224 770 S C 2.010 176.590 174.600 -0.033 0.000 1.029 770 S CA 1.326 59.500 58.200 -0.044 0.000 0.988 770 S CB -1.454 61.799 63.200 0.088 0.000 0.838 770 S HN 0.559 nan 8.310 nan 0.000 0.462 771 Y N 0.997 121.256 120.300 -0.069 0.000 2.145 771 Y HA -0.026 4.524 4.550 -0.001 0.000 0.286 771 Y C 2.541 178.386 175.900 -0.092 0.000 1.145 771 Y CA 1.080 59.232 58.100 0.087 0.000 1.148 771 Y CB -0.374 38.346 38.460 0.434 0.000 0.981 771 Y HN 0.283 nan 8.280 nan 0.000 0.507 772 L N 0.133 121.304 121.223 -0.087 0.000 2.046 772 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 772 L C 2.356 178.944 176.870 -0.470 0.000 1.077 772 L CA 2.063 56.619 54.840 -0.473 0.000 0.747 772 L CB -1.041 40.730 42.059 -0.480 0.000 0.896 772 L HN 0.151 nan 8.230 nan 0.000 0.432 773 A N -1.499 120.947 122.820 -0.623 0.000 1.930 773 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 773 A C 2.250 179.721 177.584 -0.189 0.000 1.175 773 A CA 1.743 53.480 52.037 -0.500 0.000 0.627 773 A CB -0.930 17.655 19.000 -0.692 0.000 0.815 773 A HN 0.299 nan 8.150 nan 0.000 0.443 774 V N 0.122 119.950 119.914 -0.143 0.000 2.307 774 V HA -0.235 3.885 4.120 -0.001 0.000 0.245 774 V C 2.412 178.518 176.094 0.021 0.000 1.045 774 V CA 1.928 64.208 62.300 -0.033 0.000 1.024 774 V CB -0.621 31.170 31.823 -0.053 0.000 0.651 774 V HN 0.564 nan 8.190 nan 0.000 0.449 775 I N -0.373 120.189 120.570 -0.013 0.000 2.142 775 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 775 I C 2.705 178.842 176.117 0.035 0.000 1.078 775 I CA 1.435 62.774 61.300 0.065 0.000 1.343 775 I CB -0.463 37.526 38.000 -0.018 0.000 1.046 775 I HN 0.295 nan 8.210 nan 0.000 0.405 776 E N 0.892 121.045 120.200 -0.078 0.000 2.058 776 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 776 E C 2.260 178.873 176.600 0.021 0.000 0.997 776 E CA 1.601 57.956 56.400 -0.074 0.000 0.801 776 E CB -0.665 28.959 29.700 -0.127 0.000 0.746 776 E HN 0.590 nan 8.360 nan 0.000 0.450 777 G N 1.115 109.952 108.800 0.061 0.000 2.422 777 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 777 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 777 G C 1.748 176.809 174.900 0.267 0.000 1.146 777 G CA 1.244 46.477 45.100 0.221 0.000 0.769 777 G HN 0.387 nan 8.290 nan 0.000 0.547 778 A N 0.686 123.628 122.820 0.203 0.000 1.930 778 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 778 A C 2.286 179.918 177.584 0.079 0.000 1.175 778 A CA 1.895 54.100 52.037 0.281 0.000 0.627 778 A CB -0.331 18.964 19.000 0.492 0.000 0.815 778 A HN 0.362 nan 8.150 nan 0.000 0.443 779 K N -1.556 118.677 120.400 -0.279 0.000 2.026 779 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 779 K C 1.787 178.247 176.600 -0.233 0.000 1.048 779 K CA 1.621 57.501 56.287 -0.678 0.000 0.929 779 K CB -0.370 31.800 32.500 -0.549 0.000 0.713 779 K HN 0.483 nan 8.250 nan 0.000 0.439 780 F N 2.500 122.358 119.950 -0.153 0.000 2.026 780 F HA -0.232 4.295 4.527 -0.000 0.000 0.296 780 F C 2.024 177.761 175.800 -0.105 0.000 1.133 780 F CA 1.779 59.729 58.000 -0.083 0.000 1.188 780 F CB -0.491 38.530 39.000 0.034 0.000 0.968 780 F HN -0.012 nan 8.300 nan 0.000 0.476 781 I N -1.570 118.975 120.570 -0.041 0.000 2.423 781 I HA -0.270 3.900 4.170 -0.001 0.000 0.254 781 I C 1.492 177.513 176.117 -0.159 0.000 1.151 781 I CA 1.436 62.637 61.300 -0.166 0.000 1.421 781 I CB -0.568 37.435 38.000 0.005 0.000 1.079 781 I HN 0.193 nan 8.210 nan 0.000 0.431 782 M N 1.229 120.773 119.600 -0.093 0.000 2.333 782 M HA 0.320 4.799 4.480 -0.001 0.000 0.257 782 M C 1.210 177.443 176.300 -0.110 0.000 1.078 782 M CA 0.260 55.536 55.300 -0.040 0.000 1.005 782 M CB 0.249 32.939 32.600 0.151 0.000 1.444 782 M HN 0.353 nan 8.290 nan 0.000 0.496 783 G N 0.411 109.085 108.800 -0.210 0.000 4.873 783 G HA2 0.355 4.315 3.960 -0.001 0.000 0.314 783 G HA3 0.355 4.315 3.960 -0.001 0.000 0.314 783 G C 0.217 174.979 174.900 -0.230 0.000 1.426 783 G CA -0.101 44.880 45.100 -0.198 0.000 1.136 783 G HN 0.423 nan 8.290 nan 0.000 0.589 784 D N -0.156 120.113 120.400 -0.218 0.000 3.031 784 D HA -0.292 4.348 4.640 -0.001 0.000 0.180 784 D C 1.081 177.186 176.300 -0.324 0.000 1.571 784 D CA 2.159 56.033 54.000 -0.210 0.000 2.057 784 D CB -1.173 39.541 40.800 -0.142 0.000 1.356 784 D HN 0.842 nan 8.370 nan 0.000 0.442 785 S N 0.000 115.392 115.700 -0.514 0.000 2.498 785 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 785 S CA 0.000 57.662 58.200 -0.897 0.000 1.107 785 S CB 0.000 62.581 63.200 -1.031 0.000 0.593 785 S HN 0.000 nan 8.310 nan 0.000 0.517