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 3cwe_1_A DATA FIRST_RESID 494 DATA SEQUENCE AADKLEFMEM EKEFEQIDKS GSWAAIYQDI RHEASDFPCR VAKLPKNKNR DATA SEQUENCE NRYRDVSPFD HSRIKLHQED NDYINASLIK MEEAQRSYIL TQGPLPNTCG DATA SEQUENCE HFWEMVWEQK SRGVVMLNRV MXXXXXKCAQ YWPQKEEKEM IFEDTNLKLT DATA SEQUENCE LISEDIKSYY TVRQLELENL TTQETREILH FHYTTWPDFG VPESPASFLN DATA SEQUENCE FLFKVRESGS LSPEHGPVVV HCSAGIGRSG TFCLADTCLL LMDKRKDPSS DATA SEQUENCE VDIKKVLLEM RKFRMGLIQT ADQLRFSYLA VIEGAKFIMG 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 494 A HA 0.000 nan 4.320 nan 0.000 0.244 494 A C 0.000 177.607 177.584 0.038 0.000 1.274 494 A CA 0.000 52.054 52.037 0.029 0.000 0.836 494 A CB 0.000 19.010 19.000 0.017 0.000 0.831 495 A N 0.602 123.439 122.820 0.029 0.000 2.019 495 A HA -0.059 4.271 4.320 0.016 0.000 0.219 495 A C 1.403 179.005 177.584 0.029 0.000 1.164 495 A CA 2.033 54.083 52.037 0.021 0.000 0.644 495 A CB -0.503 18.501 19.000 0.006 0.000 0.805 495 A HN 0.409 nan 8.150 nan 0.000 0.449 496 D N -0.381 120.056 120.400 0.061 0.000 2.264 496 D HA -0.115 4.535 4.640 0.016 0.000 0.208 496 D C 1.761 178.183 176.300 0.203 0.000 0.966 496 D CA 1.091 55.148 54.000 0.096 0.000 0.864 496 D CB -0.157 40.781 40.800 0.230 0.000 0.933 496 D HN 0.607 nan 8.370 nan 0.000 0.499 497 K N 0.294 120.798 120.400 0.172 0.000 2.009 497 K HA -0.177 4.153 4.320 0.016 0.000 0.210 497 K C 1.995 178.683 176.600 0.145 0.000 1.049 497 K CA 0.824 57.217 56.287 0.177 0.000 0.929 497 K CB -0.173 32.385 32.500 0.097 0.000 0.714 497 K HN -0.004 nan 8.250 nan 0.000 0.440 498 L N 1.864 123.134 121.223 0.077 0.000 2.083 498 L HA -0.163 4.187 4.340 0.016 0.000 0.209 498 L C 2.062 178.948 176.870 0.027 0.000 1.083 498 L CA 1.734 56.603 54.840 0.049 0.000 0.752 498 L CB -0.416 41.658 42.059 0.025 0.000 0.899 498 L HN 0.250 nan 8.230 nan 0.000 0.433 499 E N -0.748 119.435 120.200 -0.028 0.000 2.038 499 E HA -0.275 4.085 4.350 0.016 0.000 0.195 499 E C 2.302 178.811 176.600 -0.152 0.000 1.000 499 E CA 1.790 58.107 56.400 -0.139 0.000 0.803 499 E CB -0.672 28.854 29.700 -0.290 0.000 0.750 499 E HN 0.512 nan 8.360 nan 0.000 0.448 500 F N 0.824 120.787 119.950 0.022 0.000 2.171 500 F HA -0.108 4.428 4.527 0.016 0.000 0.300 500 F C 2.682 178.501 175.800 0.031 0.000 1.090 500 F CA 0.886 58.900 58.000 0.024 0.000 1.293 500 F CB -0.314 38.695 39.000 0.016 0.000 1.013 500 F HN -0.069 nan 8.300 nan 0.000 0.486 501 M N -0.393 119.323 119.600 0.193 0.000 2.159 501 M HA -0.203 4.287 4.480 0.016 0.000 0.263 501 M C 2.133 178.494 176.300 0.101 0.000 1.063 501 M CA 1.458 56.833 55.300 0.126 0.000 1.110 501 M CB -0.333 32.321 32.600 0.091 0.000 1.374 501 M HN 0.018 nan 8.290 nan 0.000 0.411 502 E N 0.137 120.381 120.200 0.073 0.000 2.072 502 E HA -0.147 4.213 4.350 0.016 0.000 0.191 502 E C 1.960 178.614 176.600 0.090 0.000 0.985 502 E CA 1.335 57.771 56.400 0.060 0.000 0.801 502 E CB -0.327 29.389 29.700 0.025 0.000 0.750 502 E HN 0.605 nan 8.360 nan 0.000 0.452 503 M N 0.427 120.086 119.600 0.099 0.000 2.117 503 M HA -0.151 4.339 4.480 0.016 0.000 0.262 503 M C 2.084 178.517 176.300 0.220 0.000 1.065 503 M CA 1.414 56.807 55.300 0.154 0.000 1.114 503 M CB -0.239 32.446 32.600 0.141 0.000 1.361 503 M HN 0.037 nan 8.290 nan 0.000 0.408 504 E N 0.234 120.548 120.200 0.191 0.000 2.072 504 E HA -0.213 4.146 4.350 0.016 0.000 0.191 504 E C 1.978 178.708 176.600 0.217 0.000 0.985 504 E CA 1.057 57.569 56.400 0.187 0.000 0.801 504 E CB -0.125 29.649 29.700 0.124 0.000 0.750 504 E HN 0.403 nan 8.360 nan 0.000 0.452 505 K N 1.522 122.015 120.400 0.156 0.000 2.026 505 K HA -0.264 4.066 4.320 0.016 0.000 0.208 505 K C 2.155 178.829 176.600 0.124 0.000 1.048 505 K CA 1.768 58.128 56.287 0.122 0.000 0.929 505 K CB -0.035 32.514 32.500 0.081 0.000 0.713 505 K HN 0.031 nan 8.250 nan 0.000 0.439 506 E N -0.237 120.043 120.200 0.133 0.000 2.058 506 E HA -0.243 4.117 4.350 0.016 0.000 0.194 506 E C 1.924 178.589 176.600 0.108 0.000 0.997 506 E CA 1.460 57.920 56.400 0.100 0.000 0.801 506 E CB -0.293 29.485 29.700 0.130 0.000 0.746 506 E HN 0.425 nan 8.360 nan 0.000 0.450 507 F N 1.666 121.683 119.950 0.112 0.000 2.095 507 F HA -0.226 4.306 4.527 0.008 0.000 0.298 507 F C 2.323 178.199 175.800 0.127 0.000 1.104 507 F CA 2.123 60.237 58.000 0.189 0.000 1.232 507 F CB -0.171 38.991 39.000 0.269 0.000 0.987 507 F HN 0.076 nan 8.300 nan 0.000 0.475 508 E N 0.319 120.708 120.200 0.315 0.000 2.110 508 E HA -0.228 4.132 4.350 0.016 0.000 0.193 508 E C 2.093 178.693 176.600 0.000 0.000 0.988 508 E CA 1.658 58.165 56.400 0.178 0.000 0.804 508 E CB -0.363 29.448 29.700 0.185 0.000 0.745 508 E HN 0.609 nan 8.360 nan 0.000 0.458 509 Q N -0.319 119.458 119.800 -0.038 0.000 2.084 509 Q HA -0.105 4.245 4.340 0.016 0.000 0.202 509 Q C 2.315 178.179 176.000 -0.227 0.000 0.978 509 Q CA 1.635 57.377 55.803 -0.102 0.000 0.844 509 Q CB -0.138 28.549 28.738 -0.084 0.000 0.898 509 Q HN 0.403 nan 8.270 nan 0.000 0.426 510 I N 0.639 120.972 120.570 -0.395 0.000 2.252 510 I HA -0.251 3.929 4.170 0.016 0.000 0.245 510 I C 1.713 177.443 176.117 -0.645 0.000 1.102 510 I CA 0.925 61.786 61.300 -0.732 0.000 1.385 510 I CB -0.199 36.955 38.000 -1.410 0.000 1.064 510 I HN 0.120 nan 8.210 nan 0.000 0.414 511 D N 1.001 121.169 120.400 -0.387 0.000 2.104 511 D HA -0.218 4.432 4.640 0.016 0.000 0.194 511 D C 2.137 178.393 176.300 -0.073 0.000 0.994 511 D CA 1.279 55.225 54.000 -0.090 0.000 0.830 511 D CB -0.100 40.711 40.800 0.018 0.000 0.959 511 D HN 0.173 nan 8.370 nan 0.000 0.452 512 K N 0.246 120.599 120.400 -0.079 0.000 2.057 512 K HA -0.116 4.214 4.320 0.016 0.000 0.207 512 K C 1.920 178.478 176.600 -0.070 0.000 1.049 512 K CA 1.634 57.892 56.287 -0.049 0.000 0.931 512 K CB -0.038 32.441 32.500 -0.036 0.000 0.714 512 K HN 0.149 nan 8.250 nan 0.000 0.440 513 S N -0.752 114.876 115.700 -0.120 0.000 2.522 513 S HA 0.070 4.549 4.470 0.016 0.000 0.227 513 S C 1.164 175.694 174.600 -0.117 0.000 0.986 513 S CA 0.482 58.611 58.200 -0.119 0.000 0.929 513 S CB -0.052 63.058 63.200 -0.150 0.000 0.769 513 S HN 0.521 nan 8.310 nan 0.000 0.529 514 G N 0.797 109.522 108.800 -0.125 0.000 2.295 514 G HA2 -0.242 3.728 3.960 0.016 0.000 0.287 514 G HA3 -0.242 3.728 3.960 0.016 0.000 0.287 514 G C 0.431 175.260 174.900 -0.118 0.000 1.055 514 G CA 0.368 45.422 45.100 -0.076 0.000 0.922 514 G HN 0.574 nan 8.290 nan 0.000 0.503 515 S N -1.480 114.051 115.700 -0.281 0.000 2.556 515 S HA 0.171 4.651 4.470 0.016 0.000 0.216 515 S C 1.755 176.181 174.600 -0.290 0.000 0.970 515 S CA 0.421 58.448 58.200 -0.288 0.000 0.912 515 S CB -0.127 62.865 63.200 -0.347 0.000 0.790 515 S HN 0.622 nan 8.310 nan 0.000 0.504 516 W N 2.280 123.509 121.300 -0.118 0.000 2.338 516 W HA -0.179 4.487 4.660 0.009 0.000 0.304 516 W C 2.604 179.120 176.519 -0.005 0.000 1.212 516 W CA 0.997 58.276 57.345 -0.110 0.000 1.264 516 W CB -0.403 28.973 29.460 -0.140 0.000 1.142 516 W HN 0.306 nan 8.180 nan 0.000 0.512 517 A N 0.320 123.273 122.820 0.221 0.000 1.930 517 A HA -0.045 4.285 4.320 0.016 0.000 0.217 517 A C 2.037 179.719 177.584 0.163 0.000 1.175 517 A CA 2.130 54.294 52.037 0.213 0.000 0.627 517 A CB -1.238 17.847 19.000 0.142 0.000 0.815 517 A HN 0.206 nan 8.150 nan 0.000 0.443 518 A N 0.084 122.943 122.820 0.066 0.000 1.902 518 A HA -0.088 4.242 4.320 0.016 0.000 0.217 518 A C 2.102 179.707 177.584 0.035 0.000 1.181 518 A CA 1.557 53.606 52.037 0.020 0.000 0.623 518 A CB -0.600 18.380 19.000 -0.033 0.000 0.818 518 A HN 0.500 nan 8.150 nan 0.000 0.443 519 I N -2.084 118.511 120.570 0.041 0.000 2.252 519 I HA -0.238 3.942 4.170 0.016 0.000 0.245 519 I C 2.470 178.689 176.117 0.171 0.000 1.102 519 I CA 1.595 62.936 61.300 0.068 0.000 1.385 519 I CB -0.434 37.573 38.000 0.011 0.000 1.064 519 I HN 0.509 nan 8.210 nan 0.000 0.414 520 Y N 1.945 122.312 120.300 0.112 0.000 2.181 520 Y HA -0.278 4.283 4.550 0.018 0.000 0.288 520 Y C 2.641 178.600 175.900 0.098 0.000 1.146 520 Y CA 1.565 59.741 58.100 0.128 0.000 1.164 520 Y CB -0.328 38.213 38.460 0.134 0.000 0.982 520 Y HN 0.161 nan 8.280 nan 0.000 0.515 521 Q N 0.199 119.958 119.800 -0.068 0.000 2.170 521 Q HA -0.174 4.176 4.340 0.016 0.000 0.203 521 Q C 1.823 177.780 176.000 -0.071 0.000 0.976 521 Q CA 1.553 57.268 55.803 -0.148 0.000 0.858 521 Q CB -0.466 28.241 28.738 -0.052 0.000 0.907 521 Q HN 0.574 nan 8.270 nan 0.000 0.433 522 D N 0.567 120.966 120.400 -0.003 0.000 2.123 522 D HA -0.114 4.536 4.640 0.016 0.000 0.196 522 D C 2.038 178.371 176.300 0.055 0.000 0.992 522 D CA 0.784 54.822 54.000 0.063 0.000 0.833 522 D CB -0.168 40.670 40.800 0.062 0.000 0.954 522 D HN 0.252 nan 8.370 nan 0.000 0.455 523 I N 0.746 121.325 120.570 0.015 0.000 2.179 523 I HA -0.257 3.923 4.170 0.016 0.000 0.242 523 I C 2.549 178.638 176.117 -0.046 0.000 1.088 523 I CA 1.050 62.358 61.300 0.015 0.000 1.357 523 I CB -0.112 37.934 38.000 0.077 0.000 1.051 523 I HN -0.068 nan 8.210 nan 0.000 0.409 524 R N -0.478 119.922 120.500 -0.167 0.000 2.083 524 R HA -0.227 4.123 4.340 0.016 0.000 0.237 524 R C 2.400 178.689 176.300 -0.018 0.000 1.137 524 R CA 1.655 57.670 56.100 -0.140 0.000 0.951 524 R CB -0.817 29.330 30.300 -0.255 0.000 0.851 524 R HN 0.550 nan 8.270 nan 0.000 0.434 525 H N 0.986 119.997 119.070 -0.097 0.000 2.387 525 H HA -0.101 4.465 4.556 0.016 0.000 0.299 525 H C 1.116 176.413 175.328 -0.053 0.000 1.090 525 H CA 1.529 57.537 56.048 -0.066 0.000 1.332 525 H CB 0.314 30.042 29.762 -0.057 0.000 1.386 525 H HN 0.313 nan 8.280 nan 0.000 0.516 526 E N 0.413 120.528 120.200 -0.141 0.000 2.442 526 E HA 0.164 4.524 4.350 0.016 0.000 0.195 526 E C 0.612 177.136 176.600 -0.126 0.000 1.030 526 E CA 0.010 56.292 56.400 -0.196 0.000 0.869 526 E CB 0.396 30.042 29.700 -0.089 0.000 0.857 526 E HN 0.377 nan 8.360 nan 0.000 0.505 527 A N 1.477 124.253 122.820 -0.073 0.000 2.498 527 A HA 0.122 4.451 4.320 0.016 0.000 0.239 527 A C 0.440 177.963 177.584 -0.101 0.000 1.068 527 A CA -0.208 51.810 52.037 -0.032 0.000 0.766 527 A CB 0.346 19.363 19.000 0.027 0.000 1.003 527 A HN 0.052 nan 8.150 nan 0.000 0.497 528 S N 0.738 116.365 115.700 -0.121 0.000 2.558 528 S HA 0.197 4.677 4.470 0.016 0.000 0.287 528 S C -0.087 174.262 174.600 -0.418 0.000 1.321 528 S CA 0.289 58.255 58.200 -0.390 0.000 1.048 528 S CB 0.331 63.295 63.200 -0.392 0.000 0.844 528 S HN 0.731 nan 8.310 nan 0.000 0.512 529 D N 0.997 120.952 120.400 -0.742 0.000 2.473 529 D HA 0.512 5.162 4.640 0.016 0.000 0.253 529 D C -1.439 174.362 176.300 -0.831 0.000 1.233 529 D CA -0.382 53.324 54.000 -0.489 0.000 0.908 529 D CB 0.276 40.925 40.800 -0.251 0.000 1.170 529 D HN 0.184 nan 8.370 nan 0.000 0.558 530 F N 2.935 122.576 119.950 -0.515 0.000 2.579 530 F HA 0.570 5.106 4.527 0.016 0.000 0.324 530 F C -1.679 174.076 175.800 -0.076 0.000 1.058 530 F CA -2.039 55.688 58.000 -0.454 0.000 0.944 530 F CB 1.329 39.852 39.000 -0.796 0.000 1.245 530 F HN 0.103 nan 8.300 nan 0.000 0.477 531 P HA 0.128 nan 4.420 nan 0.000 0.271 531 P C -0.695 176.787 177.300 0.303 0.000 1.218 531 P CA -0.193 63.037 63.100 0.216 0.000 0.780 531 P CB 0.755 32.542 31.700 0.145 0.000 0.901 532 C N 2.807 122.255 119.300 0.246 0.000 2.975 532 C HA 0.291 4.761 4.460 0.016 0.000 0.234 532 C C 2.004 177.062 174.990 0.114 0.000 1.666 532 C CA -0.397 58.750 59.018 0.216 0.000 1.534 532 C CB -1.236 26.629 27.740 0.208 0.000 2.642 532 C HN 0.655 nan 8.230 nan 0.000 0.516 533 R N 0.422 120.980 120.500 0.097 0.000 2.096 533 R HA -0.089 4.261 4.340 0.016 0.000 0.235 533 R C 1.911 178.209 176.300 -0.003 0.000 1.127 533 R CA 1.366 57.493 56.100 0.045 0.000 0.968 533 R CB -0.113 30.215 30.300 0.047 0.000 0.861 533 R HN 0.485 nan 8.270 nan 0.000 0.440 534 V N 0.889 120.807 119.914 0.007 0.000 2.358 534 V HA -0.191 3.939 4.120 0.016 0.000 0.246 534 V C 2.448 178.365 176.094 -0.295 0.000 1.047 534 V CA 1.826 64.086 62.300 -0.067 0.000 1.035 534 V CB -0.717 31.132 31.823 0.044 0.000 0.658 534 V HN 0.377 nan 8.190 nan 0.000 0.452 535 A N -0.532 122.140 122.820 -0.247 0.000 1.978 535 A HA -0.208 4.122 4.320 0.016 0.000 0.220 535 A C 2.134 179.539 177.584 -0.299 0.000 1.170 535 A CA 1.624 53.405 52.037 -0.427 0.000 0.636 535 A CB -0.311 18.693 19.000 0.007 0.000 0.810 535 A HN 0.405 nan 8.150 nan 0.000 0.448 536 K N -0.505 119.807 120.400 -0.147 0.000 2.404 536 K HA 0.267 4.597 4.320 0.016 0.000 0.194 536 K C 0.142 176.689 176.600 -0.089 0.000 1.023 536 K CA -0.101 56.137 56.287 -0.081 0.000 1.094 536 K CB -0.245 32.243 32.500 -0.020 0.000 0.841 536 K HN 0.481 nan 8.250 nan 0.000 0.523 537 L N 2.342 123.487 121.223 -0.130 0.000 2.490 537 L HA -0.013 4.337 4.340 0.016 0.000 0.274 537 L C -1.181 175.637 176.870 -0.087 0.000 1.201 537 L CA -1.091 53.691 54.840 -0.097 0.000 0.869 537 L CB 0.097 42.092 42.059 -0.107 0.000 1.123 537 L HN -0.116 nan 8.230 nan 0.000 0.484 538 P HA -0.230 nan 4.420 nan 0.000 0.217 538 P C 1.180 178.460 177.300 -0.034 0.000 1.151 538 P CA 1.435 64.516 63.100 -0.033 0.000 0.849 538 P CB 0.051 31.740 31.700 -0.018 0.000 0.787 539 K N -1.436 118.942 120.400 -0.036 0.000 2.362 539 K HA -0.062 4.268 4.320 0.016 0.000 0.200 539 K C 1.153 177.737 176.600 -0.026 0.000 1.046 539 K CA 1.308 57.583 56.287 -0.020 0.000 0.952 539 K CB -0.532 31.961 32.500 -0.012 0.000 0.753 539 K HN 0.058 nan 8.250 nan 0.000 0.466 540 N N 1.136 119.785 118.700 -0.086 0.000 2.236 540 N HA 0.006 4.755 4.740 0.016 0.000 0.196 540 N C 0.939 176.410 175.510 -0.065 0.000 1.114 540 N CA 0.249 53.225 53.050 -0.123 0.000 0.859 540 N CB 0.487 38.697 38.487 -0.462 0.000 0.982 540 N HN 0.321 nan 8.380 nan 0.000 0.493 541 K N 1.725 122.100 120.400 -0.041 0.000 2.063 541 K HA -0.138 4.192 4.320 0.016 0.000 0.208 541 K C 1.042 177.652 176.600 0.017 0.000 1.048 541 K CA 1.539 57.817 56.287 -0.014 0.000 0.928 541 K CB 0.093 32.588 32.500 -0.008 0.000 0.713 541 K HN 0.188 nan 8.250 nan 0.000 0.442 542 N N 0.136 118.854 118.700 0.030 0.000 2.461 542 N HA -0.081 4.669 4.740 0.016 0.000 0.188 542 N C 0.718 176.268 175.510 0.068 0.000 1.134 542 N CA 0.521 53.594 53.050 0.038 0.000 0.878 542 N CB 0.050 38.559 38.487 0.036 0.000 0.972 542 N HN 0.175 nan 8.380 nan 0.000 0.456 543 R N -0.693 119.875 120.500 0.113 0.000 2.334 543 R HA 0.226 4.575 4.340 0.016 0.000 0.216 543 R C -0.487 175.918 176.300 0.175 0.000 0.905 543 R CA -0.134 56.078 56.100 0.187 0.000 1.064 543 R CB 0.135 30.637 30.300 0.336 0.000 1.046 543 R HN 0.188 nan 8.270 nan 0.000 0.508 544 N N 0.881 119.650 118.700 0.116 0.000 2.400 544 N HA 0.105 4.855 4.740 0.016 0.000 0.288 544 N C 0.209 175.696 175.510 -0.037 0.000 1.024 544 N CA -0.186 52.910 53.050 0.078 0.000 0.894 544 N CB 2.054 40.602 38.487 0.102 0.000 1.173 544 N HN 0.016 nan 8.380 nan 0.000 0.487 545 R N 1.893 122.310 120.500 -0.138 0.000 2.075 545 R HA -0.030 4.320 4.340 0.016 0.000 0.232 545 R C -0.383 175.593 176.300 -0.541 0.000 1.126 545 R CA 1.422 57.275 56.100 -0.412 0.000 0.963 545 R CB 0.183 30.116 30.300 -0.611 0.000 0.858 545 R HN 0.499 nan 8.270 nan 0.000 0.435 546 Y N -0.497 119.826 120.300 0.037 0.000 2.361 546 Y HA 0.304 4.864 4.550 0.017 0.000 0.337 546 Y C 0.727 176.652 175.900 0.042 0.000 0.965 546 Y CA -1.135 56.990 58.100 0.041 0.000 1.091 546 Y CB 1.513 40.000 38.460 0.045 0.000 1.182 546 Y HN -0.130 nan 8.280 nan 0.000 0.450 547 R N 1.139 121.750 120.500 0.186 0.000 2.117 547 R HA -0.173 4.177 4.340 0.016 0.000 0.243 547 R C 0.052 176.422 176.300 0.117 0.000 1.143 547 R CA 2.256 58.427 56.100 0.117 0.000 0.968 547 R CB 0.099 30.453 30.300 0.090 0.000 0.863 547 R HN 0.781 nan 8.270 nan 0.000 0.444 548 D N -0.072 120.411 120.400 0.139 0.000 2.349 548 D HA 0.063 4.713 4.640 0.016 0.000 0.214 548 D C -0.525 175.831 176.300 0.095 0.000 1.063 548 D CA 0.267 54.326 54.000 0.099 0.000 0.847 548 D CB 0.902 41.746 40.800 0.073 0.000 0.933 548 D HN 0.007 nan 8.370 nan 0.000 0.513 549 V N 1.101 121.096 119.914 0.134 0.000 2.376 549 V HA 0.288 4.418 4.120 0.016 0.000 0.287 549 V C -0.162 175.990 176.094 0.097 0.000 1.015 549 V CA -0.387 61.975 62.300 0.104 0.000 0.834 549 V CB 1.728 33.637 31.823 0.144 0.000 1.001 549 V HN -0.121 nan 8.190 nan 0.000 0.428 550 S N 6.229 121.954 115.700 0.042 0.000 2.569 550 S HA 0.687 5.167 4.470 0.016 0.000 0.280 550 S C -2.911 171.664 174.600 -0.041 0.000 1.111 550 S CA -1.125 57.110 58.200 0.058 0.000 0.887 550 S CB 2.853 66.106 63.200 0.087 0.000 1.095 550 S HN 0.583 nan 8.310 nan 0.000 0.476 551 P HA 0.356 nan 4.420 nan 0.000 0.279 551 P C -0.908 176.410 177.300 0.031 0.000 1.239 551 P CA -0.471 62.592 63.100 -0.061 0.000 0.789 551 P CB 0.192 31.905 31.700 0.022 0.000 0.933 552 F N 1.604 121.599 119.950 0.075 0.000 2.563 552 F HA -0.014 4.522 4.527 0.016 0.000 0.363 552 F C 1.898 177.708 175.800 0.017 0.000 1.123 552 F CA 0.367 58.410 58.000 0.071 0.000 1.307 552 F CB -0.514 38.505 39.000 0.032 0.000 1.115 552 F HN 0.323 nan 8.300 nan 0.000 0.592 553 D N 0.540 121.110 120.400 0.284 0.000 2.149 553 D HA -0.213 4.436 4.640 0.016 0.000 0.198 553 D C 2.199 178.572 176.300 0.122 0.000 0.990 553 D CA 1.761 55.866 54.000 0.176 0.000 0.839 553 D CB -0.433 40.461 40.800 0.158 0.000 0.948 553 D HN 0.724 nan 8.370 nan 0.000 0.460 554 H N 0.002 119.120 119.070 0.080 0.000 2.495 554 H HA 0.051 4.617 4.556 0.016 0.000 0.287 554 H C 1.129 176.496 175.328 0.065 0.000 1.033 554 H CA 1.544 57.588 56.048 -0.006 0.000 1.307 554 H CB 0.156 29.798 29.762 -0.200 0.000 1.401 554 H HN 0.127 nan 8.280 nan 0.000 0.555 555 S N 0.473 115.955 115.700 -0.364 0.000 2.701 555 S HA 0.136 4.616 4.470 0.016 0.000 0.242 555 S C 0.813 175.401 174.600 -0.019 0.000 1.025 555 S CA -0.891 57.218 58.200 -0.152 0.000 1.016 555 S CB 0.199 63.301 63.200 -0.163 0.000 0.977 555 S HN 0.518 nan 8.310 nan 0.000 0.546 556 R N 1.283 121.783 120.500 0.001 0.000 2.643 556 R HA 0.328 4.678 4.340 0.016 0.000 0.270 556 R C -0.314 175.987 176.300 0.001 0.000 1.061 556 R CA -0.500 55.607 56.100 0.012 0.000 1.107 556 R CB 0.162 30.497 30.300 0.059 0.000 0.999 556 R HN 0.125 nan 8.270 nan 0.000 0.460 557 I N 2.536 123.082 120.570 -0.040 0.000 2.441 557 I HA 0.125 4.305 4.170 0.016 0.000 0.287 557 I C 0.418 176.505 176.117 -0.050 0.000 1.049 557 I CA -0.264 61.009 61.300 -0.045 0.000 1.381 557 I CB 1.087 39.034 38.000 -0.088 0.000 1.409 557 I HN 0.640 nan 8.210 nan 0.000 0.523 558 K N 6.569 126.974 120.400 0.008 0.000 2.183 558 K HA 0.518 4.848 4.320 0.016 0.000 0.274 558 K C -0.553 176.074 176.600 0.045 0.000 1.009 558 K CA -0.703 55.605 56.287 0.035 0.000 0.888 558 K CB 1.664 34.216 32.500 0.087 0.000 1.078 558 K HN 0.405 nan 8.250 nan 0.000 0.459 559 L N 3.144 124.363 121.223 -0.007 0.000 2.439 559 L HA 0.103 4.452 4.340 0.016 0.000 0.269 559 L C 0.546 177.499 176.870 0.139 0.000 1.179 559 L CA -0.176 54.653 54.840 -0.017 0.000 0.828 559 L CB 0.152 42.168 42.059 -0.072 0.000 1.106 559 L HN 0.591 nan 8.230 nan 0.000 0.467 560 H N 2.781 121.860 119.070 0.014 0.000 2.799 560 H HA 0.178 4.744 4.556 0.016 0.000 0.225 560 H C -0.547 174.795 175.328 0.024 0.000 1.904 560 H CA -0.379 55.684 56.048 0.026 0.000 1.344 560 H CB 0.016 29.806 29.762 0.046 0.000 1.744 560 H HN 0.498 nan 8.280 nan 0.000 0.542 561 Q N 1.014 120.887 119.800 0.122 0.000 2.375 561 Q HA 0.126 4.476 4.340 0.016 0.000 0.271 561 Q C 0.416 176.448 176.000 0.054 0.000 1.074 561 Q CA -0.666 55.179 55.803 0.071 0.000 0.808 561 Q CB 2.379 31.139 28.738 0.037 0.000 1.327 561 Q HN 0.619 nan 8.270 nan 0.000 0.441 562 E N 1.291 121.518 120.200 0.044 0.000 2.112 562 E HA -0.157 4.203 4.350 0.016 0.000 0.190 562 E C 0.648 177.267 176.600 0.031 0.000 0.979 562 E CA 1.002 57.422 56.400 0.034 0.000 0.814 562 E CB 0.295 30.013 29.700 0.029 0.000 0.762 562 E HN 0.660 nan 8.360 nan 0.000 0.460 563 D N 1.268 121.688 120.400 0.032 0.000 2.106 563 D HA -0.136 4.514 4.640 0.016 0.000 0.194 563 D C 0.454 176.770 176.300 0.026 0.000 0.988 563 D CA 1.113 55.131 54.000 0.030 0.000 0.845 563 D CB 0.205 41.027 40.800 0.037 0.000 0.990 563 D HN -0.083 nan 8.370 nan 0.000 0.448 564 N N -0.751 117.960 118.700 0.018 0.000 2.500 564 N HA 0.104 4.854 4.740 0.016 0.000 0.291 564 N C -1.414 174.092 175.510 -0.006 0.000 1.092 564 N CA -0.451 52.608 53.050 0.014 0.000 0.890 564 N CB 1.622 40.116 38.487 0.010 0.000 1.466 564 N HN 0.119 nan 8.380 nan 0.000 0.507 565 D N 1.865 122.284 120.400 0.032 0.000 2.328 565 D HA -0.035 4.615 4.640 0.016 0.000 0.226 565 D C -0.108 176.200 176.300 0.014 0.000 1.066 565 D CA 0.026 54.040 54.000 0.024 0.000 0.861 565 D CB -0.482 40.352 40.800 0.056 0.000 0.912 565 D HN 0.409 nan 8.370 nan 0.000 0.521 566 Y N 0.944 121.185 120.300 -0.098 0.000 2.336 566 Y HA 0.469 5.029 4.550 0.016 0.000 0.335 566 Y C -0.646 175.180 175.900 -0.122 0.000 1.046 566 Y CA -1.035 57.015 58.100 -0.083 0.000 1.198 566 Y CB 0.531 38.959 38.460 -0.054 0.000 1.182 566 Y HN -0.007 nan 8.280 nan 0.000 0.502 567 I N 6.084 126.055 120.570 -0.999 0.000 2.769 567 I HA 0.295 4.475 4.170 0.016 0.000 0.298 567 I C -1.106 174.389 176.117 -1.037 0.000 1.128 567 I CA -0.946 59.851 61.300 -0.838 0.000 1.031 567 I CB 1.657 39.433 38.000 -0.373 0.000 1.235 567 I HN 0.635 nan 8.210 nan 0.000 0.423 568 N N 6.201 124.531 118.700 -0.617 0.000 2.549 568 N HA 0.456 5.206 4.740 0.016 0.000 0.267 568 N C -1.226 174.176 175.510 -0.180 0.000 1.182 568 N CA 0.245 53.127 53.050 -0.281 0.000 1.019 568 N CB 0.170 38.640 38.487 -0.029 0.000 1.380 568 N HN 0.668 nan 8.380 nan 0.000 0.505 569 A N 1.477 124.184 122.820 -0.189 0.000 2.589 569 A HA 0.660 4.990 4.320 0.016 0.000 0.296 569 A C -1.032 176.502 177.584 -0.084 0.000 1.062 569 A CA -0.641 51.323 52.037 -0.121 0.000 0.686 569 A CB 1.196 20.107 19.000 -0.149 0.000 1.282 569 A HN 0.338 nan 8.150 nan 0.000 0.404 570 S N 0.367 116.042 115.700 -0.042 0.000 2.536 570 S HA 0.631 5.111 4.470 0.016 0.000 0.287 570 S C -1.105 173.508 174.600 0.021 0.000 1.101 570 S CA -0.499 57.698 58.200 -0.006 0.000 0.950 570 S CB 1.584 64.788 63.200 0.006 0.000 1.056 570 S HN 1.046 nan 8.310 nan 0.000 0.481 571 L N 3.309 124.552 121.223 0.033 0.000 2.260 571 L HA 0.574 4.923 4.340 0.016 0.000 0.289 571 L C -1.426 175.435 176.870 -0.015 0.000 1.057 571 L CA -0.273 54.575 54.840 0.013 0.000 0.811 571 L CB 0.117 42.176 42.059 -0.001 0.000 1.184 571 L HN 0.510 nan 8.230 nan 0.000 0.429 572 I N 5.746 126.286 120.570 -0.050 0.000 2.297 572 I HA 0.336 4.516 4.170 0.016 0.000 0.291 572 I C 0.065 175.958 176.117 -0.372 0.000 1.033 572 I CA -0.028 61.135 61.300 -0.229 0.000 1.253 572 I CB 0.922 38.969 38.000 0.079 0.000 1.396 572 I HN 0.504 nan 8.210 nan 0.000 0.476 573 K N 7.314 127.187 120.400 -0.878 0.000 2.389 573 K HA 0.451 4.781 4.320 0.016 0.000 0.261 573 K C -1.084 175.269 176.600 -0.411 0.000 1.014 573 K CA -0.652 55.332 56.287 -0.505 0.000 0.920 573 K CB 0.666 32.945 32.500 -0.368 0.000 1.149 573 K HN 0.374 nan 8.250 nan 0.000 0.444 574 M N 4.924 124.420 119.600 -0.174 0.000 2.206 574 M HA 0.081 4.571 4.480 0.016 0.000 0.353 574 M C 0.944 177.233 176.300 -0.018 0.000 1.242 574 M CA -0.021 55.259 55.300 -0.034 0.000 1.179 574 M CB 0.493 33.130 32.600 0.063 0.000 1.374 574 M HN 0.624 nan 8.290 nan 0.000 0.427 575 E N 1.661 121.871 120.200 0.018 0.000 2.047 575 E HA -0.209 4.151 4.350 0.016 0.000 0.191 575 E C 1.340 177.951 176.600 0.018 0.000 0.987 575 E CA 1.304 57.715 56.400 0.019 0.000 0.799 575 E CB -0.048 29.681 29.700 0.048 0.000 0.752 575 E HN 0.747 nan 8.360 nan 0.000 0.449 576 E N 1.000 121.220 120.200 0.034 0.000 2.051 576 E HA -0.173 4.186 4.350 0.016 0.000 0.192 576 E C 2.090 178.700 176.600 0.016 0.000 0.991 576 E CA 1.066 57.482 56.400 0.027 0.000 0.799 576 E CB -0.158 29.564 29.700 0.036 0.000 0.748 576 E HN 0.358 nan 8.360 nan 0.000 0.449 577 A N 0.302 123.135 122.820 0.021 0.000 2.121 577 A HA -0.133 4.196 4.320 0.016 0.000 0.218 577 A C 0.762 178.336 177.584 -0.015 0.000 1.154 577 A CA 0.970 53.015 52.037 0.013 0.000 0.679 577 A CB -0.251 18.773 19.000 0.039 0.000 0.795 577 A HN 0.449 nan 8.150 nan 0.000 0.458 578 Q N -2.116 117.668 119.800 -0.027 0.000 2.463 578 Q HA -0.215 4.135 4.340 0.016 0.000 0.299 578 Q C -0.101 175.842 176.000 -0.096 0.000 1.353 578 Q CA 0.994 56.765 55.803 -0.053 0.000 0.828 578 Q CB -1.334 27.379 28.738 -0.041 0.000 1.157 578 Q HN 0.670 nan 8.270 nan 0.000 0.436 579 R N -0.306 120.113 120.500 -0.135 0.000 2.673 579 R HA 0.637 4.987 4.340 0.016 0.000 0.281 579 R C -1.302 174.774 176.300 -0.374 0.000 0.991 579 R CA -0.306 55.628 56.100 -0.277 0.000 0.896 579 R CB 2.014 32.108 30.300 -0.344 0.000 1.201 579 R HN 0.064 nan 8.270 nan 0.000 0.457 580 S N 2.107 117.531 115.700 -0.460 0.000 2.532 580 S HA 0.650 5.130 4.470 0.016 0.000 0.301 580 S C -1.631 172.640 174.600 -0.548 0.000 1.083 580 S CA -0.497 57.466 58.200 -0.396 0.000 1.025 580 S CB 0.898 63.972 63.200 -0.210 0.000 1.056 580 S HN 0.436 nan 8.310 nan 0.000 0.494 581 Y N 0.459 120.732 120.300 -0.046 0.000 2.524 581 Y HA 0.573 5.133 4.550 0.017 0.000 0.347 581 Y C -0.321 175.564 175.900 -0.025 0.000 1.005 581 Y CA -0.949 57.148 58.100 -0.005 0.000 1.025 581 Y CB 0.977 39.462 38.460 0.041 0.000 1.275 581 Y HN 0.437 nan 8.280 nan 0.000 0.460 582 I N 3.800 124.453 120.570 0.139 0.000 2.321 582 I HA 0.271 4.451 4.170 0.016 0.000 0.291 582 I C -1.154 175.005 176.117 0.070 0.000 0.998 582 I CA -0.536 60.798 61.300 0.056 0.000 1.227 582 I CB 0.848 38.833 38.000 -0.026 0.000 1.368 582 I HN 0.308 nan 8.210 nan 0.000 0.466 583 L N 6.234 127.489 121.223 0.053 0.000 2.307 583 L HA 0.606 4.955 4.340 0.016 0.000 0.284 583 L C 0.131 177.009 176.870 0.014 0.000 1.023 583 L CA 0.135 54.999 54.840 0.040 0.000 0.810 583 L CB 1.745 43.824 42.059 0.032 0.000 1.231 583 L HN 0.520 nan 8.230 nan 0.000 0.423 584 T N 1.544 116.118 114.554 0.034 0.000 2.864 584 T HA 0.449 4.809 4.350 0.016 0.000 0.299 584 T C -1.000 173.716 174.700 0.027 0.000 1.166 584 T CA -0.689 61.417 62.100 0.011 0.000 1.007 584 T CB 1.353 70.219 68.868 -0.002 0.000 1.219 584 T HN 0.661 nan 8.240 nan 0.000 0.506 585 Q N 1.291 121.081 119.800 -0.018 0.000 2.443 585 Q HA 0.540 4.889 4.340 0.016 0.000 0.232 585 Q C 0.586 176.494 176.000 -0.154 0.000 1.026 585 Q CA -0.727 55.062 55.803 -0.025 0.000 0.924 585 Q CB 0.105 28.828 28.738 -0.025 0.000 1.256 585 Q HN 0.755 nan 8.270 nan 0.000 0.519 586 G N 1.882 110.600 108.800 -0.137 0.000 2.340 586 G HA2 0.276 4.246 3.960 0.016 0.000 0.245 586 G HA3 0.276 4.246 3.960 0.016 0.000 0.245 586 G C -2.348 172.309 174.900 -0.404 0.000 1.294 586 G CA -0.948 43.934 45.100 -0.364 0.000 0.896 586 G HN 0.477 nan 8.290 nan 0.000 0.522 587 P HA 0.045 nan 4.420 nan 0.000 0.266 587 P C 0.150 177.308 177.300 -0.236 0.000 1.193 587 P CA 0.088 62.903 63.100 -0.476 0.000 0.770 587 P CB 0.657 31.915 31.700 -0.736 0.000 0.836 588 L N 5.209 126.339 121.223 -0.156 0.000 2.431 588 L HA 0.304 4.654 4.340 0.016 0.000 0.260 588 L C -1.157 175.678 176.870 -0.059 0.000 1.098 588 L CA -1.959 52.824 54.840 -0.094 0.000 0.800 588 L CB 0.504 42.520 42.059 -0.072 0.000 1.210 588 L HN 0.278 nan 8.230 nan 0.000 0.465 589 P HA -0.164 nan 4.420 nan 0.000 0.217 589 P C 0.553 177.847 177.300 -0.009 0.000 1.148 589 P CA 1.294 64.388 63.100 -0.009 0.000 0.828 589 P CB -0.025 31.669 31.700 -0.011 0.000 0.783 590 N N -1.931 116.752 118.700 -0.029 0.000 2.336 590 N HA -0.004 4.746 4.740 0.016 0.000 0.189 590 N C 0.706 176.118 175.510 -0.163 0.000 1.113 590 N CA 0.972 53.992 53.050 -0.049 0.000 0.858 590 N CB -0.799 37.686 38.487 -0.004 0.000 0.970 590 N HN 0.183 nan 8.380 nan 0.000 0.471 591 T N -4.110 110.356 114.554 -0.147 0.000 3.145 591 T HA 0.240 4.599 4.350 0.016 0.000 0.281 591 T C 1.413 175.995 174.700 -0.196 0.000 1.003 591 T CA -0.308 61.660 62.100 -0.219 0.000 0.901 591 T CB -0.938 67.949 68.868 0.032 0.000 1.112 591 T HN 0.099 nan 8.240 nan 0.000 0.535 592 C N 1.459 120.681 119.300 -0.129 0.000 2.440 592 C HA 0.185 4.655 4.460 0.016 0.000 0.278 592 C C 3.051 177.909 174.990 -0.221 0.000 1.295 592 C CA 0.883 59.847 59.018 -0.090 0.000 1.738 592 C CB -1.313 26.562 27.740 0.225 0.000 1.987 592 C HN 0.773 nan 8.230 nan 0.000 0.492 593 G N -0.299 108.413 108.800 -0.147 0.000 2.418 593 G HA2 -0.205 3.765 3.960 0.016 0.000 0.217 593 G HA3 -0.205 3.765 3.960 0.016 0.000 0.217 593 G C 1.111 175.988 174.900 -0.039 0.000 1.158 593 G CA 0.908 45.941 45.100 -0.113 0.000 0.771 593 G HN 0.741 nan 8.290 nan 0.000 0.545 594 H N -1.172 117.886 119.070 -0.020 0.000 2.353 594 H HA -0.057 4.509 4.556 0.016 0.000 0.300 594 H C 2.224 177.485 175.328 -0.112 0.000 1.090 594 H CA 1.085 57.102 56.048 -0.052 0.000 1.327 594 H CB -0.168 29.561 29.762 -0.054 0.000 1.383 594 H HN 0.372 nan 8.280 nan 0.000 0.508 595 F N 0.480 120.295 119.950 -0.224 0.000 2.069 595 F HA -0.253 4.283 4.527 0.016 0.000 0.298 595 F C 1.649 177.182 175.800 -0.445 0.000 1.113 595 F CA 1.482 59.208 58.000 -0.458 0.000 1.214 595 F CB -0.418 38.120 39.000 -0.769 0.000 0.978 595 F HN 0.115 nan 8.300 nan 0.000 0.474 596 W N 0.804 122.034 121.300 -0.117 0.000 2.436 596 W HA -0.071 4.599 4.660 0.016 0.000 0.284 596 W C 2.559 179.025 176.519 -0.089 0.000 1.225 596 W CA 1.050 58.305 57.345 -0.150 0.000 1.271 596 W CB -0.494 28.825 29.460 -0.236 0.000 1.114 596 W HN 0.143 nan 8.180 nan 0.000 0.559 597 E N 0.848 121.114 120.200 0.110 0.000 2.085 597 E HA -0.310 4.049 4.350 0.016 0.000 0.194 597 E C 2.131 178.740 176.600 0.014 0.000 0.994 597 E CA 1.745 58.198 56.400 0.088 0.000 0.801 597 E CB -0.366 29.370 29.700 0.061 0.000 0.743 597 E HN 0.305 nan 8.360 nan 0.000 0.453 598 M N 0.340 119.864 119.600 -0.126 0.000 2.086 598 M HA -0.165 4.325 4.480 0.016 0.000 0.261 598 M C 2.132 178.309 176.300 -0.205 0.000 1.067 598 M CA 1.466 56.636 55.300 -0.216 0.000 1.116 598 M CB -0.012 32.400 32.600 -0.314 0.000 1.348 598 M HN 0.085 nan 8.290 nan 0.000 0.407 599 V N 0.121 119.879 119.914 -0.260 0.000 2.332 599 V HA -0.329 3.800 4.120 0.016 0.000 0.248 599 V C 2.143 178.244 176.094 0.012 0.000 1.055 599 V CA 2.286 64.498 62.300 -0.146 0.000 1.038 599 V CB -1.120 30.667 31.823 -0.060 0.000 0.651 599 V HN 0.767 nan 8.190 nan 0.000 0.450 600 W N 1.145 122.430 121.300 -0.025 0.000 2.354 600 W HA -0.162 4.508 4.660 0.016 0.000 0.315 600 W C 2.388 178.878 176.519 -0.050 0.000 1.206 600 W CA 2.073 59.416 57.345 -0.003 0.000 1.290 600 W CB -0.241 29.230 29.460 0.019 0.000 1.152 600 W HN 0.350 nan 8.180 nan 0.000 0.489 601 E N -0.285 119.971 120.200 0.094 0.000 2.153 601 E HA -0.244 4.116 4.350 0.016 0.000 0.194 601 E C 1.985 178.509 176.600 -0.127 0.000 0.988 601 E CA 1.093 57.446 56.400 -0.078 0.000 0.811 601 E CB -0.221 29.209 29.700 -0.450 0.000 0.746 601 E HN 0.205 nan 8.360 nan 0.000 0.466 602 Q N 0.199 119.917 119.800 -0.136 0.000 2.451 602 Q HA 0.030 4.380 4.340 0.016 0.000 0.206 602 Q C 0.082 176.019 176.000 -0.105 0.000 0.947 602 Q CA 0.319 56.061 55.803 -0.102 0.000 0.937 602 Q CB 0.345 29.018 28.738 -0.109 0.000 1.025 602 Q HN 0.217 nan 8.270 nan 0.000 0.511 603 K N 0.229 120.526 120.400 -0.171 0.000 3.160 603 K HA -0.106 4.224 4.320 0.016 0.000 0.280 603 K C -0.521 176.011 176.600 -0.113 0.000 1.154 603 K CA 0.370 56.540 56.287 -0.195 0.000 0.822 603 K CB -1.969 30.448 32.500 -0.140 0.000 1.239 603 K HN 0.084 nan 8.250 nan 0.000 0.489 604 S N 0.339 115.978 115.700 -0.102 0.000 2.568 604 S HA 0.110 4.589 4.470 0.016 0.000 0.282 604 S C 1.253 175.805 174.600 -0.080 0.000 1.338 604 S CA -0.175 57.989 58.200 -0.061 0.000 1.045 604 S CB 1.557 64.722 63.200 -0.057 0.000 0.873 604 S HN 0.438 nan 8.310 nan 0.000 0.516 605 R N 1.664 122.091 120.500 -0.122 0.000 2.225 605 R HA 0.268 4.618 4.340 0.016 0.000 0.194 605 R C 0.637 176.914 176.300 -0.037 0.000 0.957 605 R CA 0.670 56.635 56.100 -0.224 0.000 1.042 605 R CB -0.020 29.837 30.300 -0.738 0.000 1.004 605 R HN 0.673 nan 8.270 nan 0.000 0.509 606 G N -0.368 108.467 108.800 0.058 0.000 2.571 606 G HA2 0.576 4.545 3.960 0.016 0.000 0.304 606 G HA3 0.576 4.545 3.960 0.016 0.000 0.304 606 G C -1.734 173.291 174.900 0.210 0.000 1.314 606 G CA -0.510 44.717 45.100 0.211 0.000 0.975 606 G HN 0.006 nan 8.290 nan 0.000 0.485 607 V N 1.190 121.274 119.914 0.284 0.000 2.487 607 V HA 0.465 4.595 4.120 0.016 0.000 0.298 607 V C -0.355 175.862 176.094 0.205 0.000 1.028 607 V CA -0.694 61.771 62.300 0.275 0.000 0.860 607 V CB 1.748 33.853 31.823 0.470 0.000 0.991 607 V HN 0.558 nan 8.190 nan 0.000 0.427 608 V N 6.216 126.176 119.914 0.076 0.000 2.370 608 V HA 0.492 4.621 4.120 0.016 0.000 0.283 608 V C -0.059 175.879 176.094 -0.259 0.000 1.023 608 V CA -0.309 61.950 62.300 -0.068 0.000 0.857 608 V CB 1.478 33.106 31.823 -0.324 0.000 0.985 608 V HN 0.904 nan 8.190 nan 0.000 0.443 609 M N 5.753 125.149 119.600 -0.339 0.000 2.227 609 M HA 0.528 5.018 4.480 0.016 0.000 0.335 609 M C -0.571 175.553 176.300 -0.292 0.000 1.053 609 M CA -0.367 54.557 55.300 -0.626 0.000 0.973 609 M CB 1.360 33.550 32.600 -0.683 0.000 1.623 609 M HN 0.575 nan 8.290 nan 0.000 0.434 610 L N 3.748 124.768 121.223 -0.339 0.000 2.858 610 L HA 0.264 4.614 4.340 0.016 0.000 0.251 610 L C 0.367 177.184 176.870 -0.088 0.000 1.149 610 L CA -0.425 54.311 54.840 -0.172 0.000 0.955 610 L CB -0.294 41.515 42.059 -0.417 0.000 1.289 610 L HN 0.714 nan 8.230 nan 0.000 0.542 611 N N 0.307 118.979 118.700 -0.046 0.000 2.813 611 N HA 0.459 5.209 4.740 0.016 0.000 0.320 611 N C -0.518 175.142 175.510 0.250 0.000 1.315 611 N CA -0.721 52.363 53.050 0.057 0.000 0.871 611 N CB 1.194 39.695 38.487 0.023 0.000 1.241 611 N HN -0.101 nan 8.380 nan 0.000 0.602 612 R N -0.338 120.297 120.500 0.225 0.000 2.750 612 R HA 0.401 4.751 4.340 0.016 0.000 0.281 612 R C -0.677 175.759 176.300 0.227 0.000 0.972 612 R CA -1.101 55.175 56.100 0.292 0.000 0.912 612 R CB 2.148 32.572 30.300 0.207 0.000 1.187 612 R HN 0.537 nan 8.270 nan 0.000 0.464 613 V N 0.322 120.383 119.914 0.246 0.000 2.446 613 V HA 0.556 4.686 4.120 0.016 0.000 0.276 613 V C 0.783 176.936 176.094 0.098 0.000 1.030 613 V CA 0.300 62.687 62.300 0.144 0.000 1.033 613 V CB -0.338 31.530 31.823 0.075 0.000 0.993 613 V HN 1.054 nan 8.190 nan 0.000 0.477 621 C N 0.735 120.058 119.300 0.038 0.000 3.259 621 C HA 0.715 5.185 4.460 0.016 0.000 0.431 621 C C -1.075 173.947 174.990 0.054 0.000 0.967 621 C CA -0.085 58.961 59.018 0.046 0.000 1.175 621 C CB 0.336 28.163 27.740 0.145 0.000 1.566 621 C HN 0.860 nan 8.230 nan 0.000 0.615 622 A N 3.581 126.420 122.820 0.031 0.000 2.425 622 A HA 0.511 4.841 4.320 0.016 0.000 0.242 622 A C 0.191 177.819 177.584 0.074 0.000 1.077 622 A CA 0.164 52.224 52.037 0.038 0.000 0.781 622 A CB 0.266 19.281 19.000 0.025 0.000 1.020 622 A HN 1.028 nan 8.150 nan 0.000 0.494 623 Q N 1.226 120.989 119.800 -0.061 0.000 2.513 623 Q HA 0.232 4.582 4.340 0.016 0.000 0.227 623 Q C -0.240 175.656 176.000 -0.173 0.000 1.257 623 Q CA 0.481 56.105 55.803 -0.299 0.000 0.915 623 Q CB -0.552 27.978 28.738 -0.346 0.000 1.507 623 Q HN 0.716 nan 8.270 nan 0.000 0.543 624 Y N 1.369 121.653 120.300 -0.028 0.000 2.457 624 Y HA 0.355 4.914 4.550 0.016 0.000 0.263 624 Y C -0.580 175.683 175.900 0.605 0.000 1.164 624 Y CA -1.210 57.053 58.100 0.271 0.000 1.274 624 Y CB -0.293 38.211 38.460 0.073 0.000 1.097 624 Y HN 0.396 nan 8.280 nan 0.000 0.523 625 W N 0.379 121.608 121.300 -0.118 0.000 2.962 625 W HA 0.810 5.480 4.660 0.016 0.000 0.341 625 W C -3.222 173.245 176.519 -0.086 0.000 1.155 625 W CA -3.269 54.038 57.345 -0.062 0.000 1.165 625 W CB 0.755 30.032 29.460 -0.304 0.000 1.435 625 W HN -0.345 nan 8.180 nan 0.000 0.546 626 P HA 0.113 nan 4.420 nan 0.000 0.276 626 P C -0.193 177.052 177.300 -0.093 0.000 1.230 626 P CA 0.179 63.208 63.100 -0.119 0.000 0.776 626 P CB 1.484 33.159 31.700 -0.042 0.000 0.888 627 Q N 0.889 120.588 119.800 -0.168 0.000 2.408 627 Q HA 0.097 4.447 4.340 0.016 0.000 0.205 627 Q C 0.096 176.091 176.000 -0.009 0.000 0.919 627 Q CA 0.741 56.500 55.803 -0.074 0.000 0.932 627 Q CB 0.298 28.950 28.738 -0.144 0.000 1.058 627 Q HN 0.458 nan 8.270 nan 0.000 0.517 628 K N -0.265 120.118 120.400 -0.029 0.000 2.427 628 K HA 0.183 4.513 4.320 0.016 0.000 0.252 628 K C -0.312 176.278 176.600 -0.016 0.000 0.931 628 K CA -0.392 55.884 56.287 -0.018 0.000 0.793 628 K CB 1.844 34.324 32.500 -0.033 0.000 1.211 628 K HN -0.172 nan 8.250 nan 0.000 0.426 629 E N 1.565 121.762 120.200 -0.006 0.000 2.086 629 E HA -0.265 4.095 4.350 0.016 0.000 0.200 629 E C 1.372 177.958 176.600 -0.022 0.000 1.012 629 E CA 1.791 58.185 56.400 -0.009 0.000 0.812 629 E CB 0.161 29.858 29.700 -0.005 0.000 0.743 629 E HN 0.593 nan 8.360 nan 0.000 0.453 630 E N 0.315 120.500 120.200 -0.026 0.000 2.502 630 E HA -0.075 4.285 4.350 0.016 0.000 0.194 630 E C -0.070 176.504 176.600 -0.044 0.000 1.062 630 E CA 0.490 56.871 56.400 -0.032 0.000 0.867 630 E CB 0.239 29.922 29.700 -0.028 0.000 0.888 630 E HN 0.010 nan 8.360 nan 0.000 0.510 631 K N 2.800 123.168 120.400 -0.052 0.000 2.682 631 K HA 0.112 4.441 4.320 0.016 0.000 0.189 631 K C 0.181 176.730 176.600 -0.085 0.000 1.062 631 K CA -0.246 55.999 56.287 -0.070 0.000 0.997 631 K CB 1.021 33.476 32.500 -0.075 0.000 1.405 631 K HN 0.252 nan 8.250 nan 0.000 0.588 632 E N 2.113 122.262 120.200 -0.086 0.000 2.409 632 E HA 0.136 4.495 4.350 0.016 0.000 0.257 632 E C -0.489 176.017 176.600 -0.157 0.000 1.150 632 E CA -0.036 56.302 56.400 -0.102 0.000 0.942 632 E CB 0.894 30.541 29.700 -0.088 0.000 0.979 632 E HN 0.192 nan 8.360 nan 0.000 0.447 633 M N 1.603 121.078 119.600 -0.208 0.000 2.364 633 M HA 0.450 4.940 4.480 0.016 0.000 0.334 633 M C -0.419 175.593 176.300 -0.479 0.000 1.107 633 M CA -0.671 54.397 55.300 -0.386 0.000 0.988 633 M CB 1.669 33.980 32.600 -0.482 0.000 1.673 633 M HN 0.391 nan 8.290 nan 0.000 0.441 634 I N 2.583 122.844 120.570 -0.516 0.000 2.406 634 I HA 0.359 4.539 4.170 0.016 0.000 0.290 634 I C -1.232 174.556 176.117 -0.550 0.000 0.999 634 I CA -0.449 60.612 61.300 -0.399 0.000 1.124 634 I CB 1.340 39.222 38.000 -0.195 0.000 1.289 634 I HN 0.546 nan 8.210 nan 0.000 0.441 635 F N 5.159 125.099 119.950 -0.016 0.000 2.334 635 F HA 0.290 4.826 4.527 0.016 0.000 0.365 635 F C 1.517 177.315 175.800 -0.003 0.000 1.124 635 F CA -0.469 57.540 58.000 0.014 0.000 1.166 635 F CB 0.541 39.586 39.000 0.074 0.000 1.355 635 F HN 0.478 nan 8.300 nan 0.000 0.532 636 E N 1.621 121.867 120.200 0.077 0.000 2.150 636 E HA -0.175 4.185 4.350 0.016 0.000 0.193 636 E C 1.711 178.351 176.600 0.066 0.000 0.985 636 E CA 1.292 57.717 56.400 0.042 0.000 0.814 636 E CB -0.077 29.627 29.700 0.007 0.000 0.752 636 E HN 0.708 nan 8.360 nan 0.000 0.466 637 D N 0.487 120.945 120.400 0.096 0.000 2.144 637 D HA -0.127 4.523 4.640 0.016 0.000 0.199 637 D C 1.670 178.030 176.300 0.100 0.000 0.984 637 D CA 1.818 55.874 54.000 0.093 0.000 0.834 637 D CB -0.603 40.254 40.800 0.095 0.000 0.955 637 D HN 0.215 nan 8.370 nan 0.000 0.465 638 T N -4.236 110.390 114.554 0.121 0.000 3.044 638 T HA 0.146 4.506 4.350 0.016 0.000 0.260 638 T C 0.467 175.190 174.700 0.039 0.000 1.019 638 T CA -0.149 62.006 62.100 0.092 0.000 0.921 638 T CB -0.422 68.513 68.868 0.113 0.000 1.053 638 T HN 0.016 nan 8.240 nan 0.000 0.533 639 N N 0.791 119.518 118.700 0.046 0.000 2.714 639 N HA -0.117 4.633 4.740 0.016 0.000 0.253 639 N C -1.097 174.385 175.510 -0.046 0.000 1.024 639 N CA 0.355 53.400 53.050 -0.007 0.000 0.726 639 N CB -1.821 36.640 38.487 -0.042 0.000 0.908 639 N HN 0.686 nan 8.380 nan 0.000 0.542 640 L N -0.366 120.886 121.223 0.047 0.000 2.354 640 L HA 0.518 4.868 4.340 0.016 0.000 0.269 640 L C 0.351 177.287 176.870 0.110 0.000 1.005 640 L CA -0.800 54.064 54.840 0.039 0.000 0.819 640 L CB 2.075 44.196 42.059 0.103 0.000 1.311 640 L HN 0.050 nan 8.230 nan 0.000 0.423 641 K N 2.562 122.970 120.400 0.013 0.000 2.324 641 K HA 0.713 5.043 4.320 0.016 0.000 0.253 641 K C -1.855 174.721 176.600 -0.041 0.000 0.932 641 K CA -0.683 55.589 56.287 -0.025 0.000 0.799 641 K CB 2.119 34.584 32.500 -0.058 0.000 1.154 641 K HN 0.406 nan 8.250 nan 0.000 0.425 642 L N 2.689 123.869 121.223 -0.072 0.000 2.409 642 L HA 0.493 4.843 4.340 0.016 0.000 0.272 642 L C -1.519 175.290 176.870 -0.101 0.000 0.980 642 L CA 0.117 54.877 54.840 -0.134 0.000 0.826 642 L CB 2.297 44.232 42.059 -0.207 0.000 1.268 642 L HN 0.670 nan 8.230 nan 0.000 0.407 643 T N 5.178 119.684 114.554 -0.081 0.000 2.824 643 T HA 0.466 4.826 4.350 0.016 0.000 0.282 643 T C -0.870 173.815 174.700 -0.025 0.000 0.993 643 T CA -0.386 61.685 62.100 -0.048 0.000 0.967 643 T CB 1.514 70.360 68.868 -0.037 0.000 0.960 643 T HN 0.543 nan 8.240 nan 0.000 0.441 644 L N 4.880 126.103 121.223 0.001 0.000 2.361 644 L HA 0.295 4.644 4.340 0.016 0.000 0.278 644 L C 0.620 177.498 176.870 0.013 0.000 1.113 644 L CA 0.110 54.967 54.840 0.029 0.000 0.849 644 L CB -0.133 41.965 42.059 0.065 0.000 1.155 644 L HN 0.597 nan 8.230 nan 0.000 0.452 645 I N 2.375 122.952 120.570 0.011 0.000 2.628 645 I HA 0.155 4.334 4.170 0.016 0.000 0.255 645 I C 0.833 176.957 176.117 0.011 0.000 1.119 645 I CA 1.027 62.331 61.300 0.007 0.000 1.448 645 I CB -0.946 37.057 38.000 0.004 0.000 1.133 645 I HN 0.793 nan 8.210 nan 0.000 0.438 646 S N 0.676 116.385 115.700 0.015 0.000 2.615 646 S HA 0.607 5.087 4.470 0.016 0.000 0.268 646 S C -1.073 173.540 174.600 0.023 0.000 1.146 646 S CA -0.861 57.349 58.200 0.017 0.000 0.818 646 S CB 2.551 65.758 63.200 0.011 0.000 1.111 646 S HN 0.318 nan 8.310 nan 0.000 0.465 647 E N -0.002 120.212 120.200 0.025 0.000 2.392 647 E HA 0.639 4.999 4.350 0.016 0.000 0.279 647 E C -2.185 174.424 176.600 0.015 0.000 0.964 647 E CA -0.811 55.606 56.400 0.029 0.000 0.777 647 E CB 1.847 31.583 29.700 0.061 0.000 1.249 647 E HN 0.432 nan 8.360 nan 0.000 0.449 648 D N 2.328 122.734 120.400 0.010 0.000 2.469 648 D HA 0.333 4.983 4.640 0.016 0.000 0.251 648 D C -1.138 175.133 176.300 -0.049 0.000 1.173 648 D CA -0.461 53.531 54.000 -0.013 0.000 0.882 648 D CB 0.892 41.694 40.800 0.002 0.000 1.129 648 D HN 0.520 nan 8.370 nan 0.000 0.549 649 I N 3.735 124.263 120.570 -0.071 0.000 2.312 649 I HA 0.263 4.443 4.170 0.016 0.000 0.291 649 I C 0.841 176.840 176.117 -0.197 0.000 1.031 649 I CA -0.391 60.839 61.300 -0.117 0.000 1.293 649 I CB 0.860 38.813 38.000 -0.079 0.000 1.403 649 I HN 0.037 nan 8.210 nan 0.000 0.484 650 K N 3.201 123.406 120.400 -0.325 0.000 2.303 650 K HA 0.454 4.784 4.320 0.016 0.000 0.233 650 K C 0.904 177.241 176.600 -0.438 0.000 1.046 650 K CA -0.780 55.259 56.287 -0.414 0.000 0.895 650 K CB 1.497 33.617 32.500 -0.633 0.000 1.220 650 K HN 0.376 nan 8.250 nan 0.000 0.470 651 S N 0.052 115.431 115.700 -0.535 0.000 2.370 651 S HA -0.154 4.326 4.470 0.016 0.000 0.226 651 S C 1.310 175.454 174.600 -0.761 0.000 1.033 651 S CA 1.573 59.323 58.200 -0.749 0.000 1.011 651 S CB -0.182 62.308 63.200 -1.183 0.000 0.852 651 S HN 0.502 nan 8.310 nan 0.000 0.457 652 Y N -0.669 119.488 120.300 -0.239 0.000 2.453 652 Y HA 0.349 4.910 4.550 0.018 0.000 0.247 652 Y C 0.164 175.771 175.900 -0.487 0.000 1.124 652 Y CA -1.020 56.872 58.100 -0.346 0.000 1.243 652 Y CB 0.528 38.846 38.460 -0.236 0.000 1.213 652 Y HN 0.380 nan 8.280 nan 0.000 0.523 653 Y N -2.873 117.271 120.300 -0.261 0.000 2.656 653 Y HA 0.762 5.321 4.550 0.015 0.000 0.334 653 Y C -1.186 174.686 175.900 -0.047 0.000 1.179 653 Y CA -1.644 56.343 58.100 -0.188 0.000 1.050 653 Y CB 1.256 39.752 38.460 0.060 0.000 1.308 653 Y HN -0.301 nan 8.280 nan 0.000 0.456 654 T N 2.089 116.728 114.554 0.141 0.000 2.886 654 T HA 0.626 4.985 4.350 0.016 0.000 0.292 654 T C -1.484 173.359 174.700 0.239 0.000 1.012 654 T CA -0.727 61.421 62.100 0.080 0.000 0.982 654 T CB 1.801 70.686 68.868 0.028 0.000 1.018 654 T HN 0.614 nan 8.240 nan 0.000 0.451 655 V N 3.945 123.950 119.914 0.152 0.000 2.409 655 V HA 0.545 4.675 4.120 0.016 0.000 0.291 655 V C -0.069 176.013 176.094 -0.020 0.000 1.020 655 V CA -0.897 61.435 62.300 0.053 0.000 0.848 655 V CB 1.498 33.379 31.823 0.096 0.000 0.990 655 V HN 0.710 nan 8.190 nan 0.000 0.430 656 R N 3.121 123.581 120.500 -0.067 0.000 2.589 656 R HA 0.559 4.909 4.340 0.016 0.000 0.293 656 R C -0.660 175.598 176.300 -0.071 0.000 0.963 656 R CA -0.722 55.362 56.100 -0.026 0.000 0.905 656 R CB 2.309 32.615 30.300 0.009 0.000 1.144 656 R HN 0.723 nan 8.270 nan 0.000 0.459 657 Q N 3.535 123.314 119.800 -0.035 0.000 2.314 657 Q HA 0.372 4.722 4.340 0.016 0.000 0.259 657 Q C -1.256 174.737 176.000 -0.011 0.000 0.951 657 Q CA -0.394 55.390 55.803 -0.031 0.000 0.909 657 Q CB 0.873 29.601 28.738 -0.016 0.000 1.236 657 Q HN 0.496 nan 8.270 nan 0.000 0.444 658 L N 2.681 123.898 121.223 -0.010 0.000 2.333 658 L HA 0.554 4.903 4.340 0.016 0.000 0.269 658 L C -0.366 176.495 176.870 -0.016 0.000 1.010 658 L CA -0.771 54.059 54.840 -0.018 0.000 0.818 658 L CB 2.056 44.094 42.059 -0.035 0.000 1.306 658 L HN 0.646 nan 8.230 nan 0.000 0.430 659 E N 2.464 122.648 120.200 -0.027 0.000 2.145 659 E HA 0.393 4.753 4.350 0.016 0.000 0.270 659 E C -1.728 174.858 176.600 -0.023 0.000 0.906 659 E CA -0.837 55.560 56.400 -0.004 0.000 0.761 659 E CB 1.975 31.677 29.700 0.004 0.000 1.116 659 E HN 0.343 nan 8.360 nan 0.000 0.408 660 L N 4.429 125.674 121.223 0.037 0.000 2.287 660 L HA 0.411 4.761 4.340 0.016 0.000 0.287 660 L C -0.863 176.127 176.870 0.201 0.000 1.022 660 L CA -0.203 54.680 54.840 0.071 0.000 0.814 660 L CB 1.530 43.685 42.059 0.159 0.000 1.217 660 L HN 0.609 nan 8.230 nan 0.000 0.420 661 E N 3.846 124.082 120.200 0.059 0.000 2.176 661 E HA 0.227 4.587 4.350 0.016 0.000 0.267 661 E C -0.996 175.449 176.600 -0.258 0.000 0.893 661 E CA -0.749 55.644 56.400 -0.011 0.000 0.761 661 E CB 1.052 30.740 29.700 -0.020 0.000 1.133 661 E HN 0.617 nan 8.360 nan 0.000 0.409 662 N N 5.396 123.741 118.700 -0.591 0.000 2.401 662 N HA 0.048 4.798 4.740 0.016 0.000 0.255 662 N C 0.682 175.993 175.510 -0.332 0.000 1.110 662 N CA 0.145 52.733 53.050 -0.771 0.000 0.949 662 N CB 0.673 38.379 38.487 -1.301 0.000 1.110 662 N HN 0.684 nan 8.380 nan 0.000 0.490 663 L N 2.390 123.475 121.223 -0.229 0.000 2.376 663 L HA -0.090 4.260 4.340 0.016 0.000 0.219 663 L C 1.829 178.638 176.870 -0.100 0.000 1.133 663 L CA 0.805 55.570 54.840 -0.124 0.000 0.816 663 L CB -0.213 41.793 42.059 -0.087 0.000 0.933 663 L HN 0.494 nan 8.230 nan 0.000 0.449 664 T N -1.478 113.001 114.554 -0.125 0.000 2.812 664 T HA -0.126 4.233 4.350 0.016 0.000 0.264 664 T C 1.865 176.533 174.700 -0.053 0.000 1.042 664 T CA 1.911 63.964 62.100 -0.079 0.000 1.140 664 T CB -0.146 68.675 68.868 -0.078 0.000 0.870 664 T HN 0.508 nan 8.240 nan 0.000 0.445 665 T N -1.077 113.438 114.554 -0.065 0.000 3.022 665 T HA 0.180 4.540 4.350 0.016 0.000 0.250 665 T C 0.934 175.639 174.700 0.007 0.000 1.060 665 T CA 0.081 62.178 62.100 -0.006 0.000 1.013 665 T CB -0.085 68.808 68.868 0.042 0.000 0.982 665 T HN 0.415 nan 8.240 nan 0.000 0.508 666 Q N 0.227 120.013 119.800 -0.023 0.000 2.416 666 Q HA -0.195 4.155 4.340 0.016 0.000 0.235 666 Q C -0.030 176.000 176.000 0.050 0.000 0.773 666 Q CA 1.029 56.831 55.803 -0.001 0.000 1.286 666 Q CB -1.704 27.038 28.738 0.006 0.000 1.556 666 Q HN 0.827 nan 8.270 nan 0.000 0.650 667 E N 1.627 121.889 120.200 0.103 0.000 2.384 667 E HA 0.161 4.521 4.350 0.016 0.000 0.266 667 E C 0.015 176.795 176.600 0.300 0.000 1.012 667 E CA 0.813 57.355 56.400 0.235 0.000 0.901 667 E CB 0.678 30.627 29.700 0.415 0.000 0.967 667 E HN 0.221 nan 8.360 nan 0.000 0.435 668 T N 2.199 116.903 114.554 0.249 0.000 2.885 668 T HA 0.654 5.014 4.350 0.016 0.000 0.285 668 T C -0.248 174.577 174.700 0.209 0.000 1.019 668 T CA -1.002 61.240 62.100 0.237 0.000 1.010 668 T CB 1.529 70.469 68.868 0.120 0.000 1.022 668 T HN 0.452 nan 8.240 nan 0.000 0.466 669 R N 0.716 121.335 120.500 0.200 0.000 2.725 669 R HA 0.432 4.782 4.340 0.016 0.000 0.277 669 R C -0.881 175.455 176.300 0.059 0.000 0.987 669 R CA -0.854 55.288 56.100 0.071 0.000 0.901 669 R CB 2.410 32.678 30.300 -0.052 0.000 1.207 669 R HN 0.816 nan 8.270 nan 0.000 0.463 670 E N 3.484 123.698 120.200 0.023 0.000 2.223 670 E HA 0.168 4.528 4.350 0.016 0.000 0.282 670 E C -0.598 176.007 176.600 0.008 0.000 1.046 670 E CA -0.403 56.007 56.400 0.016 0.000 0.857 670 E CB 0.656 30.361 29.700 0.009 0.000 1.055 670 E HN 0.267 nan 8.360 nan 0.000 0.409 671 I N 5.952 126.542 120.570 0.033 0.000 2.378 671 I HA 0.258 4.437 4.170 0.016 0.000 0.291 671 I C -0.070 176.072 176.117 0.040 0.000 0.992 671 I CA -0.779 60.564 61.300 0.073 0.000 1.154 671 I CB 1.170 39.288 38.000 0.196 0.000 1.315 671 I HN 0.565 nan 8.210 nan 0.000 0.448 672 L N 5.714 126.938 121.223 0.001 0.000 2.292 672 L HA 0.367 4.717 4.340 0.016 0.000 0.284 672 L C 0.248 176.996 176.870 -0.203 0.000 1.065 672 L CA -0.389 54.339 54.840 -0.187 0.000 0.806 672 L CB 0.800 42.690 42.059 -0.283 0.000 1.175 672 L HN 0.518 nan 8.230 nan 0.000 0.431 673 H N 4.121 122.943 119.070 -0.414 0.000 2.595 673 H HA 0.342 4.908 4.556 0.017 0.000 0.313 673 H C -1.483 173.615 175.328 -0.383 0.000 1.023 673 H CA -0.647 55.241 56.048 -0.266 0.000 1.218 673 H CB 0.906 30.534 29.762 -0.224 0.000 1.403 673 H HN 0.371 nan 8.280 nan 0.000 0.477 674 F N 4.533 124.393 119.950 -0.149 0.000 2.332 674 F HA 0.182 4.719 4.527 0.016 0.000 0.368 674 F C 0.388 176.268 175.800 0.132 0.000 1.110 674 F CA -0.538 57.483 58.000 0.036 0.000 1.087 674 F CB 0.682 39.608 39.000 -0.123 0.000 1.235 674 F HN 0.550 nan 8.300 nan 0.000 0.470 675 H N 3.893 123.075 119.070 0.188 0.000 2.685 675 H HA 0.218 4.784 4.556 0.017 0.000 0.307 675 H C -1.376 173.991 175.328 0.065 0.000 1.017 675 H CA -0.906 55.122 56.048 -0.033 0.000 1.237 675 H CB 0.700 30.346 29.762 -0.192 0.000 1.409 675 H HN 0.658 nan 8.280 nan 0.000 0.488 676 Y N 4.957 125.184 120.300 -0.123 0.000 2.404 676 Y HA 0.027 4.586 4.550 0.015 0.000 0.344 676 Y C 1.064 176.885 175.900 -0.133 0.000 0.995 676 Y CA 0.176 58.038 58.100 -0.396 0.000 1.201 676 Y CB 0.981 38.937 38.460 -0.840 0.000 1.151 676 Y HN 0.703 nan 8.280 nan 0.000 0.517 677 T N -1.276 113.007 114.554 -0.452 0.000 3.069 677 T HA 0.031 4.391 4.350 0.016 0.000 0.252 677 T C 0.615 175.240 174.700 -0.125 0.000 1.053 677 T CA 0.513 62.417 62.100 -0.327 0.000 0.964 677 T CB -0.297 68.318 68.868 -0.422 0.000 1.005 677 T HN 0.631 nan 8.240 nan 0.000 0.532 678 T N -1.673 112.801 114.554 -0.134 0.000 3.483 678 T HA 0.343 4.703 4.350 0.016 0.000 0.258 678 T C -1.099 173.790 174.700 0.316 0.000 1.013 678 T CA -0.749 61.385 62.100 0.056 0.000 1.078 678 T CB -0.405 68.468 68.868 0.008 0.000 1.111 678 T HN 0.352 nan 8.240 nan 0.000 0.538 679 W N 3.638 125.032 121.300 0.156 0.000 2.516 679 W HA 0.488 5.160 4.660 0.020 0.000 0.293 679 W C -3.161 173.355 176.519 -0.004 0.000 1.006 679 W CA -3.258 54.131 57.345 0.072 0.000 1.483 679 W CB 1.373 30.858 29.460 0.043 0.000 1.316 679 W HN 0.145 nan 8.180 nan 0.000 0.411 680 P HA 0.023 nan 4.420 nan 0.000 0.272 680 P C -0.202 177.131 177.300 0.055 0.000 1.230 680 P CA 0.247 63.435 63.100 0.148 0.000 0.788 680 P CB 0.919 32.694 31.700 0.126 0.000 0.949 681 D N 1.654 122.033 120.400 -0.035 0.000 2.531 681 D HA -0.045 4.605 4.640 0.016 0.000 0.239 681 D C 0.429 176.677 176.300 -0.087 0.000 1.144 681 D CA 0.596 54.463 54.000 -0.221 0.000 0.869 681 D CB -0.533 40.188 40.800 -0.131 0.000 1.160 681 D HN 0.313 nan 8.370 nan 0.000 0.484 682 F N -1.002 118.922 119.950 -0.044 0.000 3.048 682 F HA -0.211 4.325 4.527 0.015 0.000 0.287 682 F C 1.328 177.135 175.800 0.012 0.000 0.796 682 F CA 0.972 58.955 58.000 -0.028 0.000 1.111 682 F CB -1.697 37.285 39.000 -0.032 0.000 1.320 682 F HN 0.412 nan 8.300 nan 0.000 0.430 683 G N -0.623 108.280 108.800 0.172 0.000 2.795 683 G HA2 0.752 4.722 3.960 0.016 0.000 0.267 683 G HA3 0.752 4.722 3.960 0.016 0.000 0.267 683 G C -0.452 174.570 174.900 0.205 0.000 1.362 683 G CA -0.086 45.112 45.100 0.163 0.000 1.048 683 G HN 0.669 nan 8.290 nan 0.000 0.547 684 V N -3.176 116.685 119.914 -0.088 0.000 3.046 684 V HA 0.741 4.871 4.120 0.016 0.000 0.316 684 V C -2.727 172.731 176.094 -1.061 0.000 1.104 684 V CA -2.515 59.408 62.300 -0.629 0.000 1.006 684 V CB 1.639 33.099 31.823 -0.606 0.000 1.058 684 V HN 0.519 nan 8.190 nan 0.000 0.440 685 P HA 0.137 nan 4.420 nan 0.000 0.271 685 P C 0.723 177.691 177.300 -0.554 0.000 1.233 685 P CA 0.169 62.532 63.100 -1.229 0.000 0.789 685 P CB 0.555 31.419 31.700 -1.394 0.000 0.951 686 E N 1.367 121.413 120.200 -0.256 0.000 2.108 686 E HA -0.198 4.162 4.350 0.016 0.000 0.203 686 E C -0.001 176.464 176.600 -0.226 0.000 1.022 686 E CA 2.108 58.345 56.400 -0.272 0.000 0.823 686 E CB -0.253 29.123 29.700 -0.539 0.000 0.744 686 E HN 0.457 nan 8.360 nan 0.000 0.456 687 S N -3.757 111.849 115.700 -0.158 0.000 2.587 687 S HA 0.409 4.889 4.470 0.016 0.000 0.269 687 S C -2.469 172.196 174.600 0.108 0.000 1.154 687 S CA -0.863 57.318 58.200 -0.032 0.000 0.824 687 S CB 1.474 64.623 63.200 -0.085 0.000 1.118 687 S HN -0.132 nan 8.310 nan 0.000 0.462 688 P HA -0.063 nan 4.420 nan 0.000 0.216 688 P C 1.683 178.972 177.300 -0.017 0.000 1.153 688 P CA 2.401 65.458 63.100 -0.072 0.000 0.858 688 P CB -0.215 31.319 31.700 -0.278 0.000 0.789 689 A N -0.705 122.085 122.820 -0.050 0.000 1.883 689 A HA -0.237 4.093 4.320 0.016 0.000 0.217 689 A C 2.541 180.114 177.584 -0.019 0.000 1.186 689 A CA 2.397 54.395 52.037 -0.066 0.000 0.624 689 A CB -1.709 17.264 19.000 -0.046 0.000 0.822 689 A HN 0.216 nan 8.150 nan 0.000 0.444 690 S N -1.542 114.177 115.700 0.032 0.000 2.359 690 S HA -0.186 4.293 4.470 0.016 0.000 0.224 690 S C 1.791 176.513 174.600 0.203 0.000 1.035 690 S CA 1.757 60.040 58.200 0.138 0.000 1.018 690 S CB -0.541 62.662 63.200 0.004 0.000 0.876 690 S HN 0.617 nan 8.310 nan 0.000 0.448 691 F N 1.811 121.735 119.950 -0.043 0.000 2.102 691 F HA -0.000 4.537 4.527 0.017 0.000 0.298 691 F C 1.817 177.528 175.800 -0.148 0.000 1.105 691 F CA 1.552 59.463 58.000 -0.150 0.000 1.239 691 F CB -0.378 38.542 39.000 -0.133 0.000 0.991 691 F HN 0.199 nan 8.300 nan 0.000 0.474 692 L N 0.312 121.375 121.223 -0.266 0.000 2.056 692 L HA -0.238 4.112 4.340 0.016 0.000 0.207 692 L C 2.517 178.817 176.870 -0.951 0.000 1.078 692 L CA 1.617 55.983 54.840 -0.791 0.000 0.749 692 L CB -1.029 40.593 42.059 -0.727 0.000 0.901 692 L HN 0.334 nan 8.230 nan 0.000 0.433 693 N N 0.283 118.733 118.700 -0.417 0.000 2.104 693 N HA -0.273 4.477 4.740 0.016 0.000 0.190 693 N C 2.078 177.463 175.510 -0.208 0.000 1.024 693 N CA 1.586 54.536 53.050 -0.168 0.000 0.853 693 N CB -0.049 38.480 38.487 0.069 0.000 1.008 693 N HN 0.219 nan 8.380 nan 0.000 0.424 694 F N 1.771 121.458 119.950 -0.439 0.000 2.075 694 F HA -0.167 4.370 4.527 0.017 0.000 0.297 694 F C 2.294 177.824 175.800 -0.451 0.000 1.113 694 F CA 0.974 58.611 58.000 -0.604 0.000 1.218 694 F CB -0.730 38.039 39.000 -0.383 0.000 0.984 694 F HN 0.047 nan 8.300 nan 0.000 0.472 695 L N -0.197 120.702 121.223 -0.541 0.000 2.042 695 L HA -0.224 4.126 4.340 0.016 0.000 0.210 695 L C 2.102 178.784 176.870 -0.314 0.000 1.076 695 L CA 1.905 56.429 54.840 -0.527 0.000 0.749 695 L CB -1.255 40.357 42.059 -0.745 0.000 0.893 695 L HN 0.122 nan 8.230 nan 0.000 0.432 696 F N -0.015 119.757 119.950 -0.298 0.000 2.234 696 F HA -0.111 4.426 4.527 0.017 0.000 0.299 696 F C 2.357 178.029 175.800 -0.213 0.000 1.087 696 F CA 0.776 58.657 58.000 -0.198 0.000 1.340 696 F CB -1.094 37.835 39.000 -0.120 0.000 1.031 696 F HN 0.097 nan 8.300 nan 0.000 0.500 697 K N 0.376 120.709 120.400 -0.111 0.000 2.057 697 K HA -0.074 4.256 4.320 0.016 0.000 0.207 697 K C 2.305 178.684 176.600 -0.368 0.000 1.049 697 K CA 1.001 57.200 56.287 -0.147 0.000 0.931 697 K CB -1.025 31.405 32.500 -0.116 0.000 0.714 697 K HN 0.165 nan 8.250 nan 0.000 0.440 698 V N 1.562 121.021 119.914 -0.758 0.000 2.295 698 V HA -0.246 3.884 4.120 0.016 0.000 0.246 698 V C 2.491 178.309 176.094 -0.460 0.000 1.049 698 V CA 1.706 63.359 62.300 -1.079 0.000 1.024 698 V CB -0.480 30.778 31.823 -0.941 0.000 0.648 698 V HN 0.301 nan 8.190 nan 0.000 0.447 699 R N -0.068 120.292 120.500 -0.233 0.000 2.083 699 R HA -0.191 4.159 4.340 0.016 0.000 0.237 699 R C 2.313 178.579 176.300 -0.056 0.000 1.137 699 R CA 1.827 57.873 56.100 -0.090 0.000 0.951 699 R CB -0.352 29.940 30.300 -0.013 0.000 0.851 699 R HN 0.602 nan 8.270 nan 0.000 0.434 700 E N 0.300 120.474 120.200 -0.044 0.000 2.265 700 E HA -0.137 4.223 4.350 0.016 0.000 0.196 700 E C 1.914 178.533 176.600 0.032 0.000 0.996 700 E CA 1.378 57.779 56.400 0.002 0.000 0.832 700 E CB 0.052 29.768 29.700 0.026 0.000 0.756 700 E HN 0.335 nan 8.360 nan 0.000 0.491 701 S N -0.885 114.835 115.700 0.033 0.000 2.481 701 S HA 0.028 4.507 4.470 0.016 0.000 0.231 701 S C 1.748 176.415 174.600 0.111 0.000 0.996 701 S CA 0.653 58.927 58.200 0.124 0.000 0.942 701 S CB 0.188 63.565 63.200 0.295 0.000 0.768 701 S HN 0.379 nan 8.310 nan 0.000 0.520 702 G N 0.425 109.271 108.800 0.077 0.000 2.176 702 G HA2 -0.308 3.662 3.960 0.016 0.000 0.253 702 G HA3 -0.308 3.662 3.960 0.016 0.000 0.253 702 G C 0.987 175.988 174.900 0.167 0.000 0.979 702 G CA 0.489 45.663 45.100 0.123 0.000 0.641 702 G HN 0.605 nan 8.290 nan 0.000 0.530 703 S N -0.236 115.517 115.700 0.088 0.000 2.442 703 S HA 0.076 4.556 4.470 0.016 0.000 0.236 703 S C 1.991 176.638 174.600 0.079 0.000 1.007 703 S CA 1.269 59.507 58.200 0.062 0.000 0.965 703 S CB -0.102 63.162 63.200 0.108 0.000 0.773 703 S HN 0.511 nan 8.310 nan 0.000 0.504 704 L N 1.601 122.854 121.223 0.051 0.000 2.607 704 L HA 0.177 4.526 4.340 0.016 0.000 0.228 704 L C 0.994 177.864 176.870 0.000 0.000 1.123 704 L CA -0.270 54.578 54.840 0.012 0.000 0.890 704 L CB -0.138 41.918 42.059 -0.006 0.000 1.103 704 L HN 0.211 nan 8.230 nan 0.000 0.468 705 S N -0.018 115.718 115.700 0.059 0.000 2.592 705 S HA 0.209 4.688 4.470 0.016 0.000 0.271 705 S C -1.379 173.199 174.600 -0.037 0.000 1.326 705 S CA -1.080 57.121 58.200 0.003 0.000 1.024 705 S CB 0.724 63.923 63.200 -0.002 0.000 0.921 705 S HN -0.028 nan 8.310 nan 0.000 0.527 706 P HA -0.004 nan 4.420 nan 0.000 0.234 706 P C 0.567 177.795 177.300 -0.120 0.000 1.167 706 P CA 0.711 63.759 63.100 -0.086 0.000 0.763 706 P CB -0.057 31.596 31.700 -0.079 0.000 0.835 707 E N -1.095 118.982 120.200 -0.205 0.000 2.347 707 E HA -0.099 4.261 4.350 0.016 0.000 0.196 707 E C 0.197 176.557 176.600 -0.400 0.000 1.008 707 E CA 0.583 56.788 56.400 -0.325 0.000 0.852 707 E CB -0.275 29.154 29.700 -0.453 0.000 0.783 707 E HN 0.583 nan 8.360 nan 0.000 0.505 708 H N -1.228 117.814 119.070 -0.046 0.000 2.676 708 H HA 0.434 5.000 4.556 0.016 0.000 0.352 708 H C 0.525 175.816 175.328 -0.063 0.000 1.193 708 H CA -0.781 55.235 56.048 -0.053 0.000 1.243 708 H CB 1.269 31.009 29.762 -0.037 0.000 1.751 708 H HN 0.042 nan 8.280 nan 0.000 0.567 709 G N 0.507 109.352 108.800 0.076 0.000 2.699 709 G HA2 0.168 4.138 3.960 0.016 0.000 0.246 709 G HA3 0.168 4.138 3.960 0.016 0.000 0.246 709 G C -2.351 172.549 174.900 -0.001 0.000 1.219 709 G CA -0.978 44.123 45.100 0.001 0.000 0.866 709 G HN 0.365 nan 8.290 nan 0.000 0.572 710 P HA 0.097 nan 4.420 nan 0.000 0.268 710 P C 0.421 177.715 177.300 -0.009 0.000 1.204 710 P CA -0.399 62.673 63.100 -0.046 0.000 0.768 710 P CB 0.869 32.537 31.700 -0.054 0.000 0.842 711 V N 4.826 124.753 119.914 0.023 0.000 2.788 711 V HA -0.043 4.086 4.120 0.016 0.000 0.307 711 V C -0.069 176.074 176.094 0.081 0.000 1.069 711 V CA 0.317 62.663 62.300 0.077 0.000 1.173 711 V CB 0.549 32.460 31.823 0.147 0.000 0.925 711 V HN 0.180 nan 8.190 nan 0.000 0.492 712 V N 7.394 127.338 119.914 0.050 0.000 2.383 712 V HA 0.375 4.505 4.120 0.016 0.000 0.275 712 V C -0.047 176.099 176.094 0.087 0.000 1.036 712 V CA -0.306 62.007 62.300 0.022 0.000 0.889 712 V CB 1.455 33.202 31.823 -0.126 0.000 0.985 712 V HN 0.674 nan 8.190 nan 0.000 0.459 713 V N 5.837 125.801 119.914 0.083 0.000 2.459 713 V HA 0.646 4.776 4.120 0.016 0.000 0.295 713 V C -0.431 175.697 176.094 0.057 0.000 1.029 713 V CA -0.557 61.750 62.300 0.012 0.000 0.874 713 V CB 1.623 33.449 31.823 0.005 0.000 0.985 713 V HN 1.167 nan 8.190 nan 0.000 0.438 714 H N 2.229 121.263 119.070 -0.061 0.000 3.008 714 H HA 0.849 5.415 4.556 0.017 0.000 0.354 714 H C -0.229 175.025 175.328 -0.125 0.000 1.252 714 H CA -0.265 55.737 56.048 -0.077 0.000 1.117 714 H CB 1.507 31.233 29.762 -0.060 0.000 1.857 714 H HN 0.752 nan 8.280 nan 0.000 0.547 715 C N -0.341 118.956 119.300 -0.005 0.000 4.331 715 C HA 0.630 5.100 4.460 0.016 0.000 0.199 715 C C 1.860 176.914 174.990 0.106 0.000 3.717 715 C CA 0.318 59.285 59.018 -0.085 0.000 1.767 715 C CB 0.881 28.450 27.740 -0.285 0.000 4.439 715 C HN 0.823 nan 8.230 nan 0.000 0.476 716 S N 0.392 116.096 115.700 0.007 0.000 2.355 716 S HA 0.229 4.709 4.470 0.016 0.000 0.216 716 S C 1.892 176.599 174.600 0.178 0.000 1.037 716 S CA 1.364 59.622 58.200 0.097 0.000 0.955 716 S CB -0.724 62.540 63.200 0.108 0.000 0.877 716 S HN 1.094 nan 8.310 nan 0.000 0.488 717 A N -0.341 122.571 122.820 0.154 0.000 2.132 717 A HA 0.491 4.821 4.320 0.016 0.000 0.213 717 A C 1.595 179.223 177.584 0.074 0.000 1.154 717 A CA 0.990 53.152 52.037 0.208 0.000 0.753 717 A CB -0.853 18.173 19.000 0.044 0.000 0.826 717 A HN 1.427 nan 8.150 nan 0.000 0.469 718 G N -0.442 108.362 108.800 0.006 0.000 2.149 718 G HA2 -0.277 3.693 3.960 0.016 0.000 0.235 718 G HA3 -0.277 3.693 3.960 0.016 0.000 0.235 718 G C 0.649 175.530 174.900 -0.032 0.000 1.018 718 G CA 0.839 45.935 45.100 -0.007 0.000 0.728 718 G HN 1.319 nan 8.290 nan 0.000 0.508 719 I N -4.794 115.739 120.570 -0.063 0.000 4.399 719 I HA 0.469 4.648 4.170 0.016 0.000 0.301 719 I C 1.977 178.057 176.117 -0.062 0.000 1.198 719 I CA 0.892 62.168 61.300 -0.041 0.000 1.315 719 I CB -0.418 37.578 38.000 -0.008 0.000 1.452 719 I HN 0.045 nan 8.210 nan 0.000 0.457 720 G N 1.723 110.439 108.800 -0.140 0.000 2.499 720 G HA2 -0.038 3.931 3.960 0.016 0.000 0.213 720 G HA3 -0.038 3.931 3.960 0.016 0.000 0.213 720 G C 1.682 176.434 174.900 -0.246 0.000 1.230 720 G CA 0.629 45.634 45.100 -0.158 0.000 0.813 720 G HN 0.223 nan 8.290 nan 0.000 0.542 721 R N 0.347 120.545 120.500 -0.505 0.000 2.066 721 R HA 0.024 4.374 4.340 0.016 0.000 0.232 721 R C 3.048 179.038 176.300 -0.517 0.000 1.131 721 R CA 1.377 56.916 56.100 -0.935 0.000 0.955 721 R CB -0.416 28.972 30.300 -1.520 0.000 0.851 721 R HN 0.284 nan 8.270 nan 0.000 0.432 722 S N 0.089 115.599 115.700 -0.317 0.000 2.370 722 S HA -0.131 4.349 4.470 0.016 0.000 0.226 722 S C 2.011 176.610 174.600 -0.001 0.000 1.033 722 S CA 1.397 59.524 58.200 -0.122 0.000 1.011 722 S CB -0.474 62.668 63.200 -0.096 0.000 0.852 722 S HN 0.636 nan 8.310 nan 0.000 0.457 723 G N 1.155 109.942 108.800 -0.021 0.000 2.418 723 G HA2 -0.178 3.792 3.960 0.016 0.000 0.217 723 G HA3 -0.178 3.792 3.960 0.016 0.000 0.217 723 G C 1.466 176.413 174.900 0.078 0.000 1.158 723 G CA 1.444 46.563 45.100 0.031 0.000 0.771 723 G HN 0.488 nan 8.290 nan 0.000 0.545 724 T N 0.761 115.381 114.554 0.110 0.000 2.708 724 T HA -0.130 4.230 4.350 0.016 0.000 0.266 724 T C 1.927 176.812 174.700 0.307 0.000 1.037 724 T CA 1.187 63.413 62.100 0.209 0.000 1.146 724 T CB -0.313 68.754 68.868 0.332 0.000 0.865 724 T HN 0.253 nan 8.240 nan 0.000 0.435 725 F N 1.377 121.494 119.950 0.279 0.000 2.069 725 F HA -0.183 4.353 4.527 0.015 0.000 0.298 725 F C 2.429 178.313 175.800 0.140 0.000 1.113 725 F CA 1.028 59.270 58.000 0.402 0.000 1.214 725 F CB -0.661 38.514 39.000 0.290 0.000 0.978 725 F HN 0.160 nan 8.300 nan 0.000 0.474 726 C N 0.039 119.345 119.300 0.010 0.000 2.440 726 C HA -0.076 4.394 4.460 0.016 0.000 0.278 726 C C 2.631 177.452 174.990 -0.281 0.000 1.295 726 C CA 0.665 59.415 59.018 -0.448 0.000 1.738 726 C CB -1.401 25.909 27.740 -0.717 0.000 1.987 726 C HN 0.653 nan 8.230 nan 0.000 0.492 727 L N 2.117 123.287 121.223 -0.087 0.000 2.017 727 L HA -0.065 4.284 4.340 0.016 0.000 0.208 727 L C 2.592 179.453 176.870 -0.014 0.000 1.073 727 L CA 2.439 57.271 54.840 -0.013 0.000 0.745 727 L CB -0.925 41.161 42.059 0.046 0.000 0.894 727 L HN 0.263 nan 8.230 nan 0.000 0.432 728 A N -0.765 122.055 122.820 0.000 0.000 1.877 728 A HA -0.292 4.038 4.320 0.016 0.000 0.216 728 A C 2.097 179.673 177.584 -0.013 0.000 1.186 728 A CA 1.942 53.991 52.037 0.020 0.000 0.620 728 A CB -1.123 17.970 19.000 0.155 0.000 0.822 728 A HN 0.601 nan 8.150 nan 0.000 0.443 729 D N -1.166 119.163 120.400 -0.119 0.000 2.104 729 D HA -0.124 4.526 4.640 0.016 0.000 0.194 729 D C 1.948 178.274 176.300 0.042 0.000 0.994 729 D CA 2.069 56.014 54.000 -0.091 0.000 0.830 729 D CB -0.226 40.465 40.800 -0.182 0.000 0.959 729 D HN 0.338 nan 8.370 nan 0.000 0.452 730 T N -1.028 113.572 114.554 0.077 0.000 2.708 730 T HA -0.149 4.211 4.350 0.016 0.000 0.266 730 T C 2.177 176.915 174.700 0.064 0.000 1.037 730 T CA 1.278 63.450 62.100 0.120 0.000 1.146 730 T CB -0.590 68.369 68.868 0.152 0.000 0.865 730 T HN 0.303 nan 8.240 nan 0.000 0.435 731 C N 0.935 120.256 119.300 0.035 0.000 2.425 731 C HA 0.070 4.540 4.460 0.016 0.000 0.277 731 C C 2.678 177.686 174.990 0.030 0.000 1.280 731 C CA 0.329 59.356 59.018 0.015 0.000 1.744 731 C CB -1.380 26.345 27.740 -0.025 0.000 1.989 731 C HN 0.515 nan 8.230 nan 0.000 0.491 732 L N 0.091 121.342 121.223 0.047 0.000 2.056 732 L HA -0.151 4.199 4.340 0.016 0.000 0.207 732 L C 2.579 179.488 176.870 0.066 0.000 1.078 732 L CA 1.307 56.194 54.840 0.078 0.000 0.749 732 L CB -0.572 41.555 42.059 0.114 0.000 0.901 732 L HN 0.375 nan 8.230 nan 0.000 0.433 733 L N -0.510 120.746 121.223 0.055 0.000 2.012 733 L HA -0.275 4.075 4.340 0.016 0.000 0.210 733 L C 2.520 179.408 176.870 0.030 0.000 1.073 733 L CA 1.420 56.284 54.840 0.039 0.000 0.748 733 L CB -0.468 41.613 42.059 0.038 0.000 0.891 733 L HN 0.291 nan 8.230 nan 0.000 0.431 734 L N -1.248 119.994 121.223 0.031 0.000 2.093 734 L HA -0.219 4.131 4.340 0.016 0.000 0.208 734 L C 2.620 179.498 176.870 0.013 0.000 1.085 734 L CA 1.186 56.039 54.840 0.021 0.000 0.755 734 L CB -0.325 41.746 42.059 0.021 0.000 0.904 734 L HN 0.315 nan 8.230 nan 0.000 0.435 735 M N -0.754 118.858 119.600 0.020 0.000 2.296 735 M HA -0.195 4.295 4.480 0.016 0.000 0.265 735 M C 1.695 178.009 176.300 0.024 0.000 1.064 735 M CA 1.370 56.679 55.300 0.014 0.000 1.109 735 M CB -0.342 32.282 32.600 0.041 0.000 1.396 735 M HN 0.175 nan 8.290 nan 0.000 0.430 736 D N 0.485 120.906 120.400 0.035 0.000 2.162 736 D HA -0.120 4.529 4.640 0.016 0.000 0.203 736 D C 1.893 178.198 176.300 0.010 0.000 0.967 736 D CA 1.154 55.171 54.000 0.027 0.000 0.840 736 D CB 0.144 40.959 40.800 0.024 0.000 0.972 736 D HN 0.183 nan 8.370 nan 0.000 0.482 737 K N -0.363 120.041 120.400 0.007 0.000 2.031 737 K HA -0.013 4.317 4.320 0.016 0.000 0.205 737 K C 0.540 177.138 176.600 -0.003 0.000 1.049 737 K CA 0.423 56.710 56.287 0.001 0.000 0.939 737 K CB 0.227 32.728 32.500 0.002 0.000 0.717 737 K HN -0.037 nan 8.250 nan 0.000 0.438 738 R N 1.409 121.905 120.500 -0.006 0.000 2.643 738 R HA 0.012 4.362 4.340 0.016 0.000 0.270 738 R C 1.121 177.410 176.300 -0.019 0.000 1.061 738 R CA 0.122 56.214 56.100 -0.013 0.000 1.107 738 R CB 0.466 30.755 30.300 -0.018 0.000 0.999 738 R HN 0.190 nan 8.270 nan 0.000 0.460 739 K N 0.656 121.044 120.400 -0.019 0.000 2.032 739 K HA -0.171 4.159 4.320 0.016 0.000 0.209 739 K C 0.483 177.061 176.600 -0.037 0.000 1.048 739 K CA 1.427 57.701 56.287 -0.022 0.000 0.927 739 K CB -0.022 32.467 32.500 -0.018 0.000 0.712 739 K HN 0.473 nan 8.250 nan 0.000 0.441 740 D N -0.145 120.227 120.400 -0.047 0.000 2.414 740 D HA 0.095 4.744 4.640 0.016 0.000 0.232 740 D C -1.906 174.333 176.300 -0.101 0.000 1.070 740 D CA -2.664 51.291 54.000 -0.075 0.000 0.839 740 D CB 1.576 42.340 40.800 -0.060 0.000 1.079 740 D HN -0.150 nan 8.370 nan 0.000 0.521 741 P HA -0.144 nan 4.420 nan 0.000 0.220 741 P C 1.106 178.293 177.300 -0.187 0.000 1.148 741 P CA 0.762 63.746 63.100 -0.194 0.000 0.803 741 P CB 0.091 31.577 31.700 -0.358 0.000 0.782 742 S N -0.014 115.564 115.700 -0.202 0.000 2.507 742 S HA -0.074 4.406 4.470 0.016 0.000 0.235 742 S C 1.970 176.533 174.600 -0.061 0.000 0.988 742 S CA 1.054 59.178 58.200 -0.126 0.000 0.944 742 S CB -1.397 61.734 63.200 -0.114 0.000 0.762 742 S HN 0.300 nan 8.310 nan 0.000 0.526 743 S N 0.626 116.291 115.700 -0.057 0.000 2.522 743 S HA 0.131 4.611 4.470 0.016 0.000 0.227 743 S C 0.545 175.135 174.600 -0.017 0.000 0.986 743 S CA -0.100 58.084 58.200 -0.028 0.000 0.929 743 S CB -0.653 62.533 63.200 -0.025 0.000 0.769 743 S HN 0.313 nan 8.310 nan 0.000 0.529 744 V N 3.386 123.283 119.914 -0.029 0.000 2.439 744 V HA 0.247 4.377 4.120 0.016 0.000 0.271 744 V C -0.038 176.044 176.094 -0.020 0.000 1.040 744 V CA -0.319 61.968 62.300 -0.021 0.000 1.002 744 V CB 0.665 32.471 31.823 -0.029 0.000 1.000 744 V HN 0.357 nan 8.190 nan 0.000 0.477 745 D N 4.797 125.197 120.400 0.001 0.000 2.443 745 D HA 0.307 4.957 4.640 0.016 0.000 0.221 745 D C 0.966 177.267 176.300 0.001 0.000 1.097 745 D CA -0.285 53.727 54.000 0.021 0.000 0.865 745 D CB 1.163 41.993 40.800 0.050 0.000 1.034 745 D HN 0.428 nan 8.370 nan 0.000 0.511 746 I N 3.248 123.759 120.570 -0.098 0.000 2.286 746 I HA -0.245 3.935 4.170 0.016 0.000 0.248 746 I C 2.409 178.550 176.117 0.041 0.000 1.115 746 I CA 0.857 62.058 61.300 -0.166 0.000 1.392 746 I CB -0.011 37.598 38.000 -0.652 0.000 1.065 746 I HN 0.392 nan 8.210 nan 0.000 0.418 747 K N 1.680 122.185 120.400 0.174 0.000 2.063 747 K HA -0.270 4.059 4.320 0.016 0.000 0.208 747 K C 2.240 178.927 176.600 0.146 0.000 1.048 747 K CA 1.759 58.180 56.287 0.223 0.000 0.928 747 K CB -0.099 32.550 32.500 0.247 0.000 0.713 747 K HN 0.125 nan 8.250 nan 0.000 0.442 748 K N 0.308 120.774 120.400 0.110 0.000 2.057 748 K HA -0.106 4.224 4.320 0.016 0.000 0.207 748 K C 1.855 178.514 176.600 0.098 0.000 1.049 748 K CA 1.450 57.791 56.287 0.091 0.000 0.931 748 K CB 0.063 32.605 32.500 0.071 0.000 0.714 748 K HN 0.051 nan 8.250 nan 0.000 0.440 749 V N 1.612 121.579 119.914 0.088 0.000 2.343 749 V HA -0.236 3.894 4.120 0.016 0.000 0.247 749 V C 2.271 178.443 176.094 0.129 0.000 1.051 749 V CA 1.387 63.746 62.300 0.098 0.000 1.036 749 V CB -0.462 31.401 31.823 0.066 0.000 0.654 749 V HN 0.352 nan 8.190 nan 0.000 0.451 750 L N -0.327 120.975 121.223 0.131 0.000 2.046 750 L HA -0.104 4.246 4.340 0.016 0.000 0.208 750 L C 2.173 179.145 176.870 0.169 0.000 1.077 750 L CA 1.780 56.714 54.840 0.157 0.000 0.747 750 L CB -0.589 41.579 42.059 0.181 0.000 0.896 750 L HN 0.195 nan 8.230 nan 0.000 0.432 751 L N -0.644 120.668 121.223 0.148 0.000 2.083 751 L HA -0.208 4.142 4.340 0.016 0.000 0.209 751 L C 2.566 179.528 176.870 0.155 0.000 1.083 751 L CA 1.394 56.313 54.840 0.132 0.000 0.752 751 L CB -0.488 41.627 42.059 0.094 0.000 0.899 751 L HN 0.341 nan 8.230 nan 0.000 0.433 752 E N 0.388 120.691 120.200 0.171 0.000 2.058 752 E HA -0.285 4.075 4.350 0.016 0.000 0.194 752 E C 2.224 179.040 176.600 0.360 0.000 0.997 752 E CA 1.652 58.189 56.400 0.230 0.000 0.801 752 E CB -0.205 29.628 29.700 0.222 0.000 0.746 752 E HN 0.287 nan 8.360 nan 0.000 0.450 753 M N -0.323 119.477 119.600 0.333 0.000 2.159 753 M HA -0.097 4.393 4.480 0.016 0.000 0.263 753 M C 1.935 178.497 176.300 0.437 0.000 1.063 753 M CA 1.376 56.923 55.300 0.413 0.000 1.110 753 M CB 0.056 32.804 32.600 0.247 0.000 1.374 753 M HN -0.006 nan 8.290 nan 0.000 0.411 754 R N -0.228 120.458 120.500 0.311 0.000 2.328 754 R HA -0.080 4.270 4.340 0.016 0.000 0.207 754 R C 1.618 178.153 176.300 0.392 0.000 1.056 754 R CA 0.649 56.934 56.100 0.309 0.000 1.016 754 R CB -0.069 30.365 30.300 0.224 0.000 0.872 754 R HN 0.428 nan 8.270 nan 0.000 0.471 755 K N -0.514 120.049 120.400 0.272 0.000 2.283 755 K HA -0.084 4.246 4.320 0.016 0.000 0.202 755 K C 0.912 177.604 176.600 0.154 0.000 1.048 755 K CA 1.112 57.481 56.287 0.136 0.000 0.948 755 K CB 0.139 32.469 32.500 -0.283 0.000 0.742 755 K HN 0.149 nan 8.250 nan 0.000 0.458 756 F N -0.230 120.022 119.950 0.504 0.000 2.694 756 F HA 0.229 4.765 4.527 0.016 0.000 0.292 756 F C 0.736 176.685 175.800 0.248 0.000 1.121 756 F CA -0.345 57.875 58.000 0.367 0.000 1.352 756 F CB 0.616 39.742 39.000 0.209 0.000 1.107 756 F HN -0.223 nan 8.300 nan 0.000 0.597 757 R N 1.101 121.792 120.500 0.318 0.000 2.566 757 R HA 0.414 4.763 4.340 0.016 0.000 0.271 757 R C -0.786 175.440 176.300 -0.122 0.000 1.071 757 R CA -0.760 55.262 56.100 -0.130 0.000 0.915 757 R CB 1.483 31.767 30.300 -0.028 0.000 1.228 757 R HN 0.104 nan 8.270 nan 0.000 0.449 758 M N 1.983 121.313 119.600 -0.449 0.000 2.245 758 M HA 0.372 4.862 4.480 0.016 0.000 0.330 758 M C 0.863 177.166 176.300 0.005 0.000 1.098 758 M CA 1.297 56.535 55.300 -0.102 0.000 1.172 758 M CB 0.713 33.231 32.600 -0.136 0.000 1.467 758 M HN 0.827 nan 8.290 nan 0.000 0.454 759 G N 2.055 110.904 108.800 0.083 0.000 2.148 759 G HA2 -0.212 3.758 3.960 0.016 0.000 0.254 759 G HA3 -0.212 3.758 3.960 0.016 0.000 0.254 759 G C -0.088 174.886 174.900 0.123 0.000 0.981 759 G CA 0.119 45.279 45.100 0.100 0.000 0.670 759 G HN 0.779 nan 8.290 nan 0.000 0.528 760 L N 0.874 122.170 121.223 0.123 0.000 2.534 760 L HA 0.401 4.751 4.340 0.016 0.000 0.271 760 L C 1.338 178.313 176.870 0.175 0.000 1.178 760 L CA 0.065 54.977 54.840 0.121 0.000 0.907 760 L CB 0.050 42.182 42.059 0.122 0.000 1.164 760 L HN 0.340 nan 8.230 nan 0.000 0.482 761 I N 3.089 123.741 120.570 0.137 0.000 8.263 761 I HA -0.236 3.944 4.170 0.016 0.000 0.126 761 I C 0.430 176.673 176.117 0.210 0.000 1.853 761 I CA 0.163 61.551 61.300 0.148 0.000 2.038 761 I CB -0.290 37.821 38.000 0.185 0.000 3.798 761 I HN 0.835 nan 8.210 nan 0.000 0.169 762 Q N 3.017 122.877 119.800 0.100 0.000 2.217 762 Q HA 0.179 4.529 4.340 0.016 0.000 0.217 762 Q C 0.618 176.644 176.000 0.042 0.000 0.844 762 Q CA 1.100 57.028 55.803 0.209 0.000 0.957 762 Q CB 1.400 30.321 28.738 0.304 0.000 1.127 762 Q HN 0.875 nan 8.270 nan 0.000 0.503 763 T N -5.228 109.127 114.554 -0.333 0.000 2.868 763 T HA 0.628 4.988 4.350 0.016 0.000 0.306 763 T C 0.698 174.942 174.700 -0.761 0.000 1.224 763 T CA -0.135 61.695 62.100 -0.450 0.000 1.012 763 T CB 1.569 70.370 68.868 -0.112 0.000 1.221 763 T HN -0.111 nan 8.240 nan 0.000 0.499 764 A N 0.969 123.478 122.820 -0.519 0.000 1.933 764 A HA -0.012 4.318 4.320 0.016 0.000 0.218 764 A C 1.824 179.283 177.584 -0.208 0.000 1.175 764 A CA 1.890 53.771 52.037 -0.259 0.000 0.628 764 A CB -1.037 17.980 19.000 0.029 0.000 0.814 764 A HN 0.874 nan 8.150 nan 0.000 0.444 765 D N -0.614 119.675 120.400 -0.185 0.000 2.178 765 D HA -0.098 4.552 4.640 0.016 0.000 0.202 765 D C 2.172 178.376 176.300 -0.161 0.000 0.974 765 D CA 1.097 54.984 54.000 -0.188 0.000 0.841 765 D CB -0.294 40.440 40.800 -0.109 0.000 0.953 765 D HN 0.614 nan 8.370 nan 0.000 0.478 766 Q N -0.252 119.472 119.800 -0.127 0.000 2.119 766 Q HA -0.101 4.249 4.340 0.016 0.000 0.201 766 Q C 2.113 178.104 176.000 -0.014 0.000 0.972 766 Q CA 0.520 56.303 55.803 -0.034 0.000 0.847 766 Q CB -0.026 28.709 28.738 -0.005 0.000 0.903 766 Q HN 0.191 nan 8.270 nan 0.000 0.433 767 L N 0.983 122.151 121.223 -0.092 0.000 2.017 767 L HA -0.195 4.154 4.340 0.016 0.000 0.208 767 L C 2.404 179.203 176.870 -0.119 0.000 1.073 767 L CA 1.795 56.659 54.840 0.040 0.000 0.745 767 L CB -0.437 41.712 42.059 0.151 0.000 0.894 767 L HN 0.053 nan 8.230 nan 0.000 0.432 768 R N -1.313 118.814 120.500 -0.622 0.000 2.096 768 R HA -0.288 4.061 4.340 0.016 0.000 0.240 768 R C 2.398 178.445 176.300 -0.422 0.000 1.139 768 R CA 2.341 57.637 56.100 -1.341 0.000 0.952 768 R CB -0.758 28.596 30.300 -1.577 0.000 0.854 768 R HN 0.441 nan 8.270 nan 0.000 0.436 769 F N 1.228 120.970 119.950 -0.347 0.000 2.126 769 F HA -0.191 4.343 4.527 0.012 0.000 0.299 769 F C 2.249 177.914 175.800 -0.224 0.000 1.096 769 F CA 2.004 59.841 58.000 -0.271 0.000 1.255 769 F CB -0.215 38.586 39.000 -0.331 0.000 0.997 769 F HN 0.019 nan 8.300 nan 0.000 0.479 770 S N -0.543 115.149 115.700 -0.014 0.000 2.368 770 S HA -0.233 4.247 4.470 0.016 0.000 0.225 770 S C 1.796 176.361 174.600 -0.059 0.000 1.030 770 S CA 1.565 59.735 58.200 -0.051 0.000 0.999 770 S CB -0.873 62.376 63.200 0.082 0.000 0.844 770 S HN 0.515 nan 8.310 nan 0.000 0.459 771 Y N 0.943 121.203 120.300 -0.066 0.000 2.145 771 Y HA -0.126 4.434 4.550 0.017 0.000 0.286 771 Y C 2.402 178.251 175.900 -0.085 0.000 1.145 771 Y CA 0.882 59.032 58.100 0.084 0.000 1.148 771 Y CB -0.350 38.359 38.460 0.416 0.000 0.981 771 Y HN 0.173 nan 8.280 nan 0.000 0.507 772 L N 0.139 121.307 121.223 -0.092 0.000 2.017 772 L HA -0.186 4.164 4.340 0.016 0.000 0.208 772 L C 2.384 178.967 176.870 -0.479 0.000 1.073 772 L CA 2.088 56.635 54.840 -0.487 0.000 0.745 772 L CB -1.166 40.564 42.059 -0.547 0.000 0.894 772 L HN 0.157 nan 8.230 nan 0.000 0.432 773 A N -1.462 120.969 122.820 -0.649 0.000 1.933 773 A HA -0.126 4.204 4.320 0.016 0.000 0.218 773 A C 2.272 179.722 177.584 -0.223 0.000 1.175 773 A CA 1.880 53.591 52.037 -0.545 0.000 0.628 773 A CB -0.987 17.536 19.000 -0.796 0.000 0.814 773 A HN 0.308 nan 8.150 nan 0.000 0.444 774 V N 0.107 119.922 119.914 -0.165 0.000 2.307 774 V HA -0.236 3.894 4.120 0.016 0.000 0.245 774 V C 2.417 178.521 176.094 0.017 0.000 1.045 774 V CA 1.931 64.204 62.300 -0.045 0.000 1.024 774 V CB -0.631 31.154 31.823 -0.064 0.000 0.651 774 V HN 0.569 nan 8.190 nan 0.000 0.449 775 I N -0.274 120.291 120.570 -0.007 0.000 2.127 775 I HA -0.203 3.977 4.170 0.016 0.000 0.241 775 I C 2.669 178.796 176.117 0.018 0.000 1.075 775 I CA 1.438 62.784 61.300 0.077 0.000 1.334 775 I CB -0.455 37.563 38.000 0.029 0.000 1.040 775 I HN 0.300 nan 8.210 nan 0.000 0.405 776 E N 0.881 121.028 120.200 -0.088 0.000 2.077 776 E HA -0.158 4.202 4.350 0.016 0.000 0.193 776 E C 2.288 178.894 176.600 0.009 0.000 0.989 776 E CA 1.484 57.830 56.400 -0.090 0.000 0.800 776 E CB -0.636 28.973 29.700 -0.151 0.000 0.746 776 E HN 0.578 nan 8.360 nan 0.000 0.452 777 G N 1.159 109.988 108.800 0.048 0.000 2.408 777 G HA2 -0.180 3.790 3.960 0.016 0.000 0.217 777 G HA3 -0.180 3.790 3.960 0.016 0.000 0.217 777 G C 1.744 176.810 174.900 0.277 0.000 1.150 777 G CA 1.193 46.424 45.100 0.219 0.000 0.776 777 G HN 0.388 nan 8.290 nan 0.000 0.542 778 A N 0.757 123.694 122.820 0.195 0.000 1.898 778 A HA 0.069 4.398 4.320 0.016 0.000 0.216 778 A C 2.282 179.908 177.584 0.069 0.000 1.181 778 A CA 1.886 54.071 52.037 0.246 0.000 0.620 778 A CB -0.325 18.925 19.000 0.418 0.000 0.819 778 A HN 0.355 nan 8.150 nan 0.000 0.442 779 K N -1.406 118.814 120.400 -0.300 0.000 2.032 779 K HA -0.155 4.175 4.320 0.016 0.000 0.209 779 K C 1.756 178.215 176.600 -0.235 0.000 1.048 779 K CA 1.721 57.580 56.287 -0.712 0.000 0.927 779 K CB -0.377 31.738 32.500 -0.640 0.000 0.712 779 K HN 0.494 nan 8.250 nan 0.000 0.441 780 F N 1.634 121.492 119.950 -0.154 0.000 2.069 780 F HA -0.201 4.336 4.527 0.016 0.000 0.298 780 F C 1.885 177.639 175.800 -0.076 0.000 1.113 780 F CA 1.448 59.409 58.000 -0.066 0.000 1.214 780 F CB -0.202 38.831 39.000 0.055 0.000 0.978 780 F HN -0.092 nan 8.300 nan 0.000 0.474 781 I N -0.119 120.464 120.570 0.022 0.000 2.179 781 I HA -0.333 3.847 4.170 0.016 0.000 0.242 781 I C 2.190 178.220 176.117 -0.145 0.000 1.088 781 I CA 1.698 62.932 61.300 -0.111 0.000 1.357 781 I CB -0.379 37.630 38.000 0.015 0.000 1.051 781 I HN 0.183 nan 8.210 nan 0.000 0.409 782 M N 0.209 119.775 119.600 -0.058 0.000 2.561 782 M HA 0.125 4.615 4.480 0.016 0.000 0.238 782 M C 1.138 177.394 176.300 -0.073 0.000 1.131 782 M CA -0.056 55.238 55.300 -0.010 0.000 1.046 782 M CB -0.080 32.625 32.600 0.175 0.000 1.532 782 M HN 0.222 nan 8.290 nan 0.000 0.497 783 G N 0.000 108.695 108.800 -0.174 0.000 5.446 783 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 783 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 783 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 783 G HN 0.000 nan 8.290 nan 0.000 0.925