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 1ynt_1_B DATA FIRST_RESID 501 DATA SEQUENCE QVQLQQSGAE LVRPGVSVKI ScKGSGYTFT DYGMHWVKQS HAKSLEWIGI DATA SEQUENCE ISTYSGDASY NQKFKGKATM TVDKSSSTAY MELARLTSED SAIYYcARSS DATA SEQUENCE TWYYFDYWGQ GTTLTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTK VDKKIEPR 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 501 Q HA 0.000 nan 4.340 nan 0.000 0.214 501 Q C 0.000 175.939 176.000 -0.101 0.000 1.003 501 Q CA 0.000 55.771 55.803 -0.054 0.000 1.022 501 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 502 V N 3.139 122.904 119.914 -0.248 0.000 2.644 502 V HA -0.088 4.033 4.120 0.002 0.000 0.303 502 V C 0.385 176.333 176.094 -0.243 0.000 1.058 502 V CA 1.225 63.285 62.300 -0.401 0.000 1.228 502 V CB -0.022 31.115 31.823 -1.144 0.000 0.861 502 V HN 0.750 nan 8.190 nan 0.000 0.484 503 Q N 4.982 124.742 119.800 -0.068 0.000 2.289 503 Q HA 0.530 4.871 4.340 0.002 0.000 0.270 503 Q C -1.727 174.310 176.000 0.062 0.000 1.038 503 Q CA -0.746 55.058 55.803 0.002 0.000 0.812 503 Q CB 2.145 30.893 28.738 0.017 0.000 1.300 503 Q HN 0.658 nan 8.270 nan 0.000 0.427 504 L N 2.728 123.992 121.223 0.069 0.000 2.341 504 L HA 0.535 4.876 4.340 0.002 0.000 0.278 504 L C -0.397 176.510 176.870 0.062 0.000 1.005 504 L CA -0.672 54.216 54.840 0.079 0.000 0.818 504 L CB 1.975 44.075 42.059 0.068 0.000 1.259 504 L HN 0.539 nan 8.230 nan 0.000 0.418 505 Q N 2.604 122.430 119.800 0.043 0.000 2.365 505 Q HA 0.481 4.822 4.340 0.002 0.000 0.269 505 Q C -1.314 174.698 176.000 0.020 0.000 1.061 505 Q CA -0.562 55.260 55.803 0.031 0.000 0.816 505 Q CB 3.378 32.125 28.738 0.016 0.000 1.325 505 Q HN 0.611 nan 8.270 nan 0.000 0.446 506 Q N 0.184 120.000 119.800 0.026 0.000 2.351 506 Q HA 0.420 4.762 4.340 0.002 0.000 0.273 506 Q C -0.332 175.674 176.000 0.010 0.000 1.077 506 Q CA -0.615 55.205 55.803 0.028 0.000 0.843 506 Q CB 1.987 30.756 28.738 0.052 0.000 1.367 506 Q HN 0.780 nan 8.270 nan 0.000 0.449 507 S N -0.176 115.523 115.700 -0.001 0.000 2.580 507 S HA 0.329 4.800 4.470 0.002 0.000 0.266 507 S C 0.646 175.247 174.600 0.002 0.000 1.354 507 S CA -0.401 57.793 58.200 -0.010 0.000 1.008 507 S CB 0.364 63.549 63.200 -0.025 0.000 0.898 507 S HN 0.716 nan 8.310 nan 0.000 0.555 508 G N 0.052 108.852 108.800 -0.000 0.000 2.631 508 G HA2 0.488 4.449 3.960 0.002 0.000 0.271 508 G HA3 0.488 4.449 3.960 0.002 0.000 0.271 508 G C 0.305 175.208 174.900 0.005 0.000 1.302 508 G CA -0.496 44.605 45.100 0.002 0.000 1.002 508 G HN 1.279 nan 8.290 nan 0.000 0.519 509 A N -0.792 122.031 122.820 0.004 0.000 2.466 509 A HA 0.507 4.828 4.320 0.002 0.000 0.238 509 A C 0.247 177.839 177.584 0.015 0.000 1.074 509 A CA 0.115 52.156 52.037 0.008 0.000 0.774 509 A CB 0.249 19.249 19.000 0.000 0.000 1.015 509 A HN 0.540 nan 8.150 nan 0.000 0.498 510 E N 0.113 120.328 120.200 0.026 0.000 2.248 510 E HA 0.497 4.849 4.350 0.002 0.000 0.267 510 E C -1.809 174.820 176.600 0.048 0.000 0.877 510 E CA -0.703 55.715 56.400 0.031 0.000 0.759 510 E CB 2.124 31.840 29.700 0.027 0.000 1.182 510 E HN 0.404 nan 8.360 nan 0.000 0.418 511 L N 2.914 124.170 121.223 0.056 0.000 2.406 511 L HA 0.415 4.756 4.340 0.002 0.000 0.270 511 L C -1.478 175.444 176.870 0.087 0.000 0.982 511 L CA -0.639 54.254 54.840 0.088 0.000 0.843 511 L CB 1.493 43.614 42.059 0.103 0.000 1.225 511 L HN 0.308 nan 8.230 nan 0.000 0.412 512 V N 4.166 124.133 119.914 0.087 0.000 3.040 512 V HA 0.606 4.727 4.120 0.002 0.000 0.312 512 V C -0.109 176.025 176.094 0.067 0.000 1.115 512 V CA -1.037 61.302 62.300 0.065 0.000 0.998 512 V CB 2.387 34.235 31.823 0.041 0.000 1.042 512 V HN 0.641 nan 8.190 nan 0.000 0.433 513 R N 1.860 122.388 120.500 0.046 0.000 2.582 513 R HA 0.413 4.754 4.340 0.002 0.000 0.271 513 R C -2.518 173.799 176.300 0.028 0.000 1.078 513 R CA -1.456 54.664 56.100 0.033 0.000 1.127 513 R CB 0.001 30.312 30.300 0.019 0.000 1.038 513 R HN 0.409 nan 8.270 nan 0.000 0.500 514 P HA -0.068 nan 4.420 nan 0.000 0.271 514 P C 0.767 178.077 177.300 0.016 0.000 1.238 514 P CA 0.764 63.878 63.100 0.023 0.000 0.794 514 P CB 0.477 32.187 31.700 0.017 0.000 0.959 515 G N -1.239 107.570 108.800 0.016 0.000 2.779 515 G HA2 -0.297 3.664 3.960 0.002 0.000 0.230 515 G HA3 -0.297 3.664 3.960 0.002 0.000 0.230 515 G C 0.379 175.283 174.900 0.006 0.000 1.243 515 G CA 0.559 45.665 45.100 0.011 0.000 0.769 515 G HN 0.563 nan 8.290 nan 0.000 0.516 516 V N 1.197 121.115 119.914 0.006 0.000 3.432 516 V HA 0.505 4.626 4.120 0.002 0.000 0.304 516 V C 1.152 177.242 176.094 -0.006 0.000 1.107 516 V CA 0.698 62.999 62.300 0.001 0.000 1.153 516 V CB 1.469 33.294 31.823 0.004 0.000 1.072 516 V HN 0.940 nan 8.190 nan 0.000 0.485 517 S N 0.323 116.015 115.700 -0.015 0.000 2.621 517 S HA 0.770 5.241 4.470 0.002 0.000 0.302 517 S C -0.994 173.585 174.600 -0.036 0.000 1.093 517 S CA -0.474 57.708 58.200 -0.030 0.000 1.017 517 S CB 1.775 64.954 63.200 -0.035 0.000 1.077 517 S HN 0.854 nan 8.310 nan 0.000 0.517 518 V N 2.573 122.450 119.914 -0.061 0.000 3.048 518 V HA 0.695 4.816 4.120 0.002 0.000 0.303 518 V C -1.534 174.497 176.094 -0.105 0.000 1.214 518 V CA -0.716 61.544 62.300 -0.066 0.000 0.984 518 V CB 2.192 33.981 31.823 -0.057 0.000 1.054 518 V HN 1.041 nan 8.190 nan 0.000 0.430 519 K N 5.824 126.175 120.400 -0.082 0.000 2.397 519 K HA 0.731 5.052 4.320 0.002 0.000 0.253 519 K C -1.107 175.441 176.600 -0.087 0.000 0.932 519 K CA -0.740 55.492 56.287 -0.091 0.000 0.795 519 K CB 1.787 34.282 32.500 -0.009 0.000 1.159 519 K HN 0.794 nan 8.250 nan 0.000 0.424 520 I N 0.590 121.057 120.570 -0.171 0.000 2.569 520 I HA 0.503 4.674 4.170 0.002 0.000 0.296 520 I C -0.013 175.975 176.117 -0.214 0.000 1.028 520 I CA -0.634 60.576 61.300 -0.149 0.000 1.082 520 I CB 2.102 40.026 38.000 -0.128 0.000 1.264 520 I HN 0.660 nan 8.210 nan 0.000 0.429 521 S N 4.743 120.324 115.700 -0.199 0.000 2.623 521 S HA 0.681 5.152 4.470 0.002 0.000 0.278 521 S C -0.238 174.358 174.600 -0.005 0.000 1.148 521 S CA -0.498 57.484 58.200 -0.362 0.000 1.028 521 S CB 1.585 64.517 63.200 -0.446 0.000 1.145 521 S HN 1.119 nan 8.310 nan 0.000 0.523 522 c N 0.884 119.446 118.600 -0.063 0.000 3.038 522 c HA 0.413 4.984 4.570 0.002 0.000 0.379 522 c C -1.698 172.394 174.090 0.003 0.000 1.061 522 c CA -0.545 55.817 56.329 0.054 0.000 1.314 522 c CB -0.776 41.836 42.510 0.171 0.000 1.655 522 c HN 0.962 nan 8.230 nan 0.000 0.489 523 K N 3.547 123.929 120.400 -0.030 0.000 2.281 523 K HA 0.584 4.905 4.320 0.002 0.000 0.272 523 K C 0.703 177.306 176.600 0.005 0.000 1.048 523 K CA 0.132 56.379 56.287 -0.067 0.000 0.898 523 K CB 1.585 34.033 32.500 -0.087 0.000 1.128 523 K HN 0.774 nan 8.250 nan 0.000 0.460 524 G N 1.183 110.012 108.800 0.047 0.000 2.539 524 G HA2 0.404 4.366 3.960 0.002 0.000 0.258 524 G HA3 0.404 4.366 3.960 0.002 0.000 0.258 524 G C -0.662 174.255 174.900 0.029 0.000 1.202 524 G CA -0.270 44.947 45.100 0.196 0.000 0.851 524 G HN 0.480 nan 8.290 nan 0.000 0.556 525 S N -1.731 114.041 115.700 0.120 0.000 2.552 525 S HA 0.602 5.073 4.470 0.002 0.000 0.272 525 S C 0.520 175.206 174.600 0.144 0.000 1.150 525 S CA 0.272 58.492 58.200 0.034 0.000 0.849 525 S CB 1.573 64.784 63.200 0.020 0.000 1.113 525 S HN 2.161 nan 8.310 nan 0.000 0.458 526 G N 0.515 109.356 108.800 0.068 0.000 2.159 526 G HA2 -0.191 3.770 3.960 0.002 0.000 0.256 526 G HA3 -0.191 3.770 3.960 0.002 0.000 0.256 526 G C -0.359 174.646 174.900 0.174 0.000 0.977 526 G CA 1.197 46.350 45.100 0.088 0.000 0.652 526 G HN 1.774 nan 8.290 nan 0.000 0.531 527 Y N -3.345 116.921 120.300 -0.056 0.000 2.779 527 Y HA 0.653 5.204 4.550 0.002 0.000 0.340 527 Y C 0.020 175.953 175.900 0.053 0.000 1.252 527 Y CA -0.932 57.141 58.100 -0.047 0.000 1.072 527 Y CB 0.159 38.496 38.460 -0.204 0.000 1.343 527 Y HN 0.166 nan 8.280 nan 0.000 0.450 528 T N 3.739 118.339 114.554 0.077 0.000 3.462 528 T HA 0.032 4.383 4.350 0.002 0.000 0.257 528 T C 0.766 175.450 174.700 -0.026 0.000 1.015 528 T CA 0.248 62.385 62.100 0.062 0.000 1.135 528 T CB -1.000 67.984 68.868 0.194 0.000 1.061 528 T HN 0.594 nan 8.240 nan 0.000 0.772 529 F N 3.454 123.131 119.950 -0.454 0.000 2.135 529 F HA -0.276 4.252 4.527 0.002 0.000 0.300 529 F C 2.114 177.916 175.800 0.002 0.000 1.074 529 F CA 1.920 59.689 58.000 -0.386 0.000 1.262 529 F CB -0.500 38.338 39.000 -0.271 0.000 1.013 529 F HN 0.437 nan 8.300 nan 0.000 0.489 530 T N -1.359 113.193 114.554 -0.004 0.000 3.043 530 T HA -0.079 4.272 4.350 0.002 0.000 0.263 530 T C 1.425 176.101 174.700 -0.040 0.000 1.094 530 T CA 0.855 62.939 62.100 -0.027 0.000 1.127 530 T CB -0.274 68.692 68.868 0.164 0.000 0.905 530 T HN 0.200 nan 8.240 nan 0.000 0.490 531 D N 0.349 120.770 120.400 0.035 0.000 2.263 531 D HA 0.005 4.647 4.640 0.002 0.000 0.208 531 D C -0.228 175.866 176.300 -0.343 0.000 0.971 531 D CA 0.915 54.849 54.000 -0.110 0.000 0.867 531 D CB 0.071 40.858 40.800 -0.021 0.000 0.929 531 D HN 0.409 nan 8.370 nan 0.000 0.492 532 Y N -0.912 119.350 120.300 -0.063 0.000 2.549 532 Y HA 0.580 5.131 4.550 0.002 0.000 0.339 532 Y C 1.140 176.902 175.900 -0.230 0.000 1.053 532 Y CA -1.195 56.845 58.100 -0.100 0.000 1.105 532 Y CB 1.406 39.883 38.460 0.028 0.000 1.258 532 Y HN -0.281 nan 8.280 nan 0.000 0.478 533 G N 0.569 109.275 108.800 -0.156 0.000 2.522 533 G HA2 0.532 4.493 3.960 0.002 0.000 0.304 533 G HA3 0.532 4.493 3.960 0.002 0.000 0.304 533 G C -1.369 173.376 174.900 -0.259 0.000 1.210 533 G CA -0.625 44.306 45.100 -0.282 0.000 0.960 533 G HN 0.443 nan 8.290 nan 0.000 0.497 534 M N 0.445 119.870 119.600 -0.292 0.000 2.263 534 M HA 0.386 4.868 4.480 0.002 0.000 0.295 534 M C -1.199 174.856 176.300 -0.409 0.000 1.028 534 M CA -0.662 54.462 55.300 -0.293 0.000 0.921 534 M CB 1.763 34.303 32.600 -0.101 0.000 1.601 534 M HN 0.535 nan 8.290 nan 0.000 0.440 535 H N 2.583 121.356 119.070 -0.496 0.000 2.463 535 H HA 0.392 4.949 4.556 0.002 0.000 0.332 535 H C -1.499 173.352 175.328 -0.794 0.000 1.127 535 H CA 0.077 55.787 56.048 -0.563 0.000 1.238 535 H CB 1.003 30.204 29.762 -0.935 0.000 1.478 535 H HN 0.723 nan 8.280 nan 0.000 0.499 536 W N 2.479 123.597 121.300 -0.304 0.000 2.471 536 W HA 0.440 5.101 4.660 0.002 0.000 0.318 536 W C -0.740 175.655 176.519 -0.205 0.000 1.034 536 W CA -0.434 56.765 57.345 -0.244 0.000 1.224 536 W CB 1.346 30.641 29.460 -0.275 0.000 1.335 536 W HN 0.157 nan 8.180 nan 0.000 0.452 537 V N 3.414 123.394 119.914 0.110 0.000 2.628 537 V HA 0.479 4.600 4.120 0.002 0.000 0.306 537 V C -0.311 175.985 176.094 0.337 0.000 1.045 537 V CA -1.594 60.851 62.300 0.243 0.000 0.905 537 V CB 1.874 33.892 31.823 0.324 0.000 0.997 537 V HN 0.375 nan 8.190 nan 0.000 0.436 538 K N 3.370 123.932 120.400 0.269 0.000 2.274 538 K HA 0.545 4.866 4.320 0.002 0.000 0.262 538 K C -0.824 175.829 176.600 0.088 0.000 0.961 538 K CA -0.519 55.814 56.287 0.077 0.000 0.833 538 K CB 1.557 34.083 32.500 0.043 0.000 1.102 538 K HN 0.804 nan 8.250 nan 0.000 0.436 539 Q N 2.892 122.677 119.800 -0.024 0.000 2.325 539 Q HA 0.301 4.642 4.340 0.002 0.000 0.270 539 Q C -1.706 174.212 176.000 -0.137 0.000 1.020 539 Q CA -0.597 55.210 55.803 0.007 0.000 0.785 539 Q CB 1.589 30.408 28.738 0.135 0.000 1.259 539 Q HN 0.748 nan 8.270 nan 0.000 0.452 540 S N 2.710 118.359 115.700 -0.084 0.000 2.575 540 S HA 0.338 4.809 4.470 0.002 0.000 0.278 540 S C -0.775 173.845 174.600 0.035 0.000 1.139 540 S CA -0.882 57.285 58.200 -0.055 0.000 0.954 540 S CB 1.158 64.360 63.200 0.003 0.000 1.054 540 S HN 0.691 nan 8.310 nan 0.000 0.483 541 H N 2.239 121.334 119.070 0.041 0.000 2.638 541 H HA 0.642 5.199 4.556 0.002 0.000 0.232 541 H C 0.872 176.227 175.328 0.045 0.000 1.756 541 H CA 0.045 56.121 56.048 0.046 0.000 1.234 541 H CB 0.106 29.893 29.762 0.042 0.000 1.616 541 H HN 0.861 nan 8.280 nan 0.000 0.510 542 A N -0.071 122.858 122.820 0.181 0.000 2.701 542 A HA 0.222 4.543 4.320 0.002 0.000 0.241 542 A C 1.270 178.922 177.584 0.113 0.000 1.231 542 A CA -0.200 51.907 52.037 0.118 0.000 1.003 542 A CB 0.767 19.824 19.000 0.096 0.000 1.281 542 A HN 0.315 nan 8.150 nan 0.000 0.600 543 K N -1.438 119.048 120.400 0.144 0.000 2.504 543 K HA 0.224 4.546 4.320 0.002 0.000 0.189 543 K C 0.450 177.152 176.600 0.169 0.000 1.803 543 K CA 0.669 57.038 56.287 0.137 0.000 1.040 543 K CB 0.599 33.178 32.500 0.131 0.000 1.587 543 K HN 0.275 nan 8.250 nan 0.000 0.584 544 S N 0.641 116.472 115.700 0.219 0.000 3.330 544 S HA -0.219 4.252 4.470 0.002 0.000 0.630 544 S C -0.189 174.519 174.600 0.180 0.000 2.776 544 S CA 0.593 58.937 58.200 0.241 0.000 3.494 544 S CB -0.874 62.496 63.200 0.282 0.000 0.291 544 S HN 0.280 nan 8.310 nan 0.000 1.451 545 L N 1.646 122.984 121.223 0.191 0.000 2.499 545 L HA 0.284 4.625 4.340 0.002 0.000 0.273 545 L C 0.519 177.555 176.870 0.276 0.000 1.195 545 L CA 0.773 55.752 54.840 0.232 0.000 0.882 545 L CB -0.065 42.135 42.059 0.235 0.000 1.133 545 L HN 0.517 nan 8.230 nan 0.000 0.483 546 E N 2.409 122.815 120.200 0.343 0.000 2.278 546 E HA 0.118 4.469 4.350 0.002 0.000 0.272 546 E C -1.554 175.359 176.600 0.521 0.000 0.890 546 E CA -0.743 55.913 56.400 0.427 0.000 0.770 546 E CB 2.134 32.123 29.700 0.482 0.000 1.212 546 E HN 0.440 nan 8.360 nan 0.000 0.415 547 W N 5.279 126.795 121.300 0.359 0.000 2.303 547 W HA 0.205 4.866 4.660 0.001 0.000 0.318 547 W C 0.055 176.833 176.519 0.431 0.000 1.362 547 W CA 0.104 57.666 57.345 0.362 0.000 1.234 547 W CB 0.371 30.039 29.460 0.346 0.000 1.248 547 W HN 0.652 nan 8.180 nan 0.000 0.546 548 I N 4.973 125.456 120.570 -0.145 0.000 2.867 548 I HA 0.295 4.466 4.170 0.002 0.000 0.265 548 I C 1.459 177.210 176.117 -0.610 0.000 1.162 548 I CA 0.925 62.121 61.300 -0.173 0.000 1.471 548 I CB -0.411 37.358 38.000 -0.386 0.000 1.123 548 I HN 0.614 nan 8.210 nan 0.000 0.440 549 G N 0.842 108.767 108.800 -1.459 0.000 2.333 549 G HA2 0.352 4.313 3.960 0.002 0.000 0.288 549 G HA3 0.352 4.313 3.960 0.002 0.000 0.288 549 G C -1.935 172.518 174.900 -0.745 0.000 1.286 549 G CA -0.456 43.754 45.100 -1.483 0.000 0.865 549 G HN 0.016 nan 8.290 nan 0.000 0.506 550 I N -0.687 119.861 120.570 -0.038 0.000 2.722 550 I HA 0.731 4.903 4.170 0.002 0.000 0.292 550 I C -1.935 174.228 176.117 0.078 0.000 1.267 550 I CA -1.162 60.160 61.300 0.035 0.000 1.036 550 I CB 1.913 39.995 38.000 0.138 0.000 1.281 550 I HN 0.710 nan 8.210 nan 0.000 0.423 551 I N 5.886 126.464 120.570 0.014 0.000 2.436 551 I HA 0.438 4.609 4.170 0.002 0.000 0.289 551 I C -0.594 175.499 176.117 -0.041 0.000 1.010 551 I CA -0.093 61.238 61.300 0.052 0.000 1.098 551 I CB 1.971 40.051 38.000 0.134 0.000 1.266 551 I HN 0.514 nan 8.210 nan 0.000 0.434 552 S N 5.149 120.831 115.700 -0.031 0.000 2.414 552 S HA 0.093 4.564 4.470 0.002 0.000 0.290 552 S C 1.592 176.177 174.600 -0.026 0.000 1.160 552 S CA 0.214 58.374 58.200 -0.067 0.000 1.069 552 S CB 0.212 63.407 63.200 -0.008 0.000 1.012 552 S HN 0.828 nan 8.310 nan 0.000 0.510 553 T N 0.971 115.471 114.554 -0.091 0.000 2.778 553 T HA -0.265 4.086 4.350 0.002 0.000 0.269 553 T C 1.404 176.140 174.700 0.061 0.000 1.050 553 T CA 1.294 63.337 62.100 -0.095 0.000 1.137 553 T CB -0.469 68.144 68.868 -0.426 0.000 0.860 553 T HN 0.634 nan 8.240 nan 0.000 0.468 554 Y N 2.374 122.643 120.300 -0.052 0.000 2.190 554 Y HA 0.080 4.631 4.550 0.002 0.000 0.290 554 Y C 2.956 178.862 175.900 0.010 0.000 1.115 554 Y CA 1.385 59.480 58.100 -0.008 0.000 1.107 554 Y CB -0.546 37.902 38.460 -0.020 0.000 1.033 554 Y HN 0.338 nan 8.280 nan 0.000 0.502 555 S N -0.501 115.245 115.700 0.078 0.000 2.382 555 S HA -0.020 4.451 4.470 0.002 0.000 0.228 555 S C 1.925 176.503 174.600 -0.037 0.000 1.027 555 S CA 1.447 59.641 58.200 -0.009 0.000 0.991 555 S CB -1.061 62.183 63.200 0.074 0.000 0.823 555 S HN 1.111 nan 8.310 nan 0.000 0.469 556 G N 0.696 109.498 108.800 0.004 0.000 2.141 556 G HA2 -0.235 3.726 3.960 0.002 0.000 0.242 556 G HA3 -0.235 3.726 3.960 0.002 0.000 0.242 556 G C -0.300 174.613 174.900 0.022 0.000 0.982 556 G CA 0.225 45.333 45.100 0.015 0.000 0.662 556 G HN 0.753 nan 8.290 nan 0.000 0.527 557 D N 0.617 121.035 120.400 0.029 0.000 2.210 557 D HA 0.726 5.367 4.640 0.002 0.000 0.249 557 D C 0.617 176.947 176.300 0.051 0.000 1.078 557 D CA 0.813 54.831 54.000 0.031 0.000 0.875 557 D CB 1.020 41.847 40.800 0.044 0.000 1.175 557 D HN 0.633 nan 8.370 nan 0.000 0.440 558 A N 2.059 124.893 122.820 0.023 0.000 2.312 558 A HA 0.834 5.155 4.320 0.002 0.000 0.310 558 A C -0.861 176.742 177.584 0.031 0.000 1.139 558 A CA -0.558 51.513 52.037 0.058 0.000 0.886 558 A CB 1.427 20.491 19.000 0.107 0.000 1.350 558 A HN 0.486 nan 8.150 nan 0.000 0.479 559 S N -0.882 114.907 115.700 0.149 0.000 2.649 559 S HA 0.557 5.028 4.470 0.002 0.000 0.274 559 S C -1.396 173.472 174.600 0.447 0.000 1.176 559 S CA -0.450 57.892 58.200 0.236 0.000 0.988 559 S CB 0.537 64.000 63.200 0.438 0.000 1.071 559 S HN 0.471 nan 8.310 nan 0.000 0.478 560 Y N 1.850 122.268 120.300 0.197 0.000 2.861 560 Y HA 0.606 5.158 4.550 0.002 0.000 0.370 560 Y C 0.869 176.967 175.900 0.330 0.000 1.249 560 Y CA -1.539 56.646 58.100 0.142 0.000 1.306 560 Y CB 0.310 38.841 38.460 0.118 0.000 1.503 560 Y HN 0.605 nan 8.280 nan 0.000 0.750 561 N N 0.188 119.183 118.700 0.492 0.000 2.310 561 N HA 0.093 4.834 4.740 0.002 0.000 0.292 561 N C 0.344 176.015 175.510 0.268 0.000 1.049 561 N CA -0.239 53.079 53.050 0.447 0.000 0.849 561 N CB 1.804 40.582 38.487 0.486 0.000 1.532 561 N HN 0.389 nan 8.380 nan 0.000 0.479 562 Q N 2.146 122.066 119.800 0.200 0.000 2.124 562 Q HA -0.264 4.077 4.340 0.002 0.000 0.215 562 Q C 0.820 176.849 176.000 0.048 0.000 1.015 562 Q CA 2.087 57.961 55.803 0.118 0.000 0.890 562 Q CB -0.261 28.526 28.738 0.082 0.000 0.966 562 Q HN 0.585 nan 8.270 nan 0.000 0.412 563 K N -0.000 120.371 120.400 -0.048 0.000 2.001 563 K HA -0.168 4.153 4.320 0.002 0.000 0.223 563 K C 1.824 178.223 176.600 -0.334 0.000 1.055 563 K CA 1.770 57.883 56.287 -0.290 0.000 0.965 563 K CB -0.650 31.494 32.500 -0.593 0.000 0.730 563 K HN 0.201 nan 8.250 nan 0.000 0.449 564 F N 0.988 120.972 119.950 0.058 0.000 2.773 564 F HA 0.172 4.700 4.527 0.002 0.000 0.304 564 F C 0.596 176.367 175.800 -0.048 0.000 1.129 564 F CA -0.225 57.760 58.000 -0.025 0.000 1.378 564 F CB -0.411 38.522 39.000 -0.112 0.000 1.095 564 F HN -0.120 nan 8.300 nan 0.000 0.565 565 K N 0.573 121.087 120.400 0.190 0.000 2.451 565 K HA 0.258 4.579 4.320 0.002 0.000 0.280 565 K C 1.345 178.048 176.600 0.171 0.000 1.020 565 K CA 0.935 57.383 56.287 0.270 0.000 1.008 565 K CB 0.195 32.854 32.500 0.265 0.000 0.917 565 K HN 0.436 nan 8.250 nan 0.000 0.478 566 G N 3.067 111.977 108.800 0.183 0.000 2.168 566 G HA2 -0.265 3.696 3.960 0.002 0.000 0.263 566 G HA3 -0.265 3.696 3.960 0.002 0.000 0.263 566 G C 0.807 175.743 174.900 0.060 0.000 0.977 566 G CA 0.612 45.777 45.100 0.108 0.000 0.659 566 G HN 0.644 nan 8.290 nan 0.000 0.533 567 K N -0.340 120.088 120.400 0.047 0.000 2.325 567 K HA 0.613 4.934 4.320 0.002 0.000 0.203 567 K C 1.408 177.958 176.600 -0.083 0.000 1.128 567 K CA 1.166 57.471 56.287 0.030 0.000 0.931 567 K CB 0.225 32.812 32.500 0.146 0.000 1.125 567 K HN 0.781 nan 8.250 nan 0.000 0.487 568 A N 0.571 123.276 122.820 -0.191 0.000 2.281 568 A HA 0.668 4.989 4.320 0.002 0.000 0.329 568 A C -0.918 176.431 177.584 -0.393 0.000 1.122 568 A CA -0.235 51.559 52.037 -0.405 0.000 0.850 568 A CB 1.001 19.633 19.000 -0.613 0.000 1.207 568 A HN 0.147 nan 8.150 nan 0.000 0.495 569 T N 1.485 115.830 114.554 -0.347 0.000 3.509 569 T HA 0.315 4.666 4.350 0.002 0.000 0.330 569 T C -0.618 174.009 174.700 -0.121 0.000 0.851 569 T CA -0.184 61.859 62.100 -0.094 0.000 1.057 569 T CB 0.063 68.904 68.868 -0.044 0.000 1.023 569 T HN 0.560 nan 8.240 nan 0.000 0.470 570 M N 3.473 123.066 119.600 -0.012 0.000 2.146 570 M HA 0.433 4.914 4.480 0.002 0.000 0.352 570 M C 0.197 176.525 176.300 0.047 0.000 1.343 570 M CA -0.097 55.172 55.300 -0.052 0.000 1.115 570 M CB 0.750 33.364 32.600 0.023 0.000 1.657 570 M HN 0.700 nan 8.290 nan 0.000 0.471 571 T N 0.777 115.351 114.554 0.033 0.000 2.916 571 T HA 0.675 5.026 4.350 0.002 0.000 0.298 571 T C -0.585 174.199 174.700 0.140 0.000 1.031 571 T CA -0.872 61.262 62.100 0.057 0.000 0.993 571 T CB 1.906 70.770 68.868 -0.007 0.000 1.045 571 T HN 0.455 nan 8.240 nan 0.000 0.454 572 V N 0.809 120.811 119.914 0.145 0.000 3.369 572 V HA 0.837 4.958 4.120 0.002 0.000 0.301 572 V C -1.110 175.086 176.094 0.169 0.000 1.184 572 V CA -0.644 61.807 62.300 0.252 0.000 1.013 572 V CB 2.029 34.021 31.823 0.281 0.000 1.230 572 V HN 1.218 nan 8.190 nan 0.000 0.464 573 D N 0.077 120.607 120.400 0.217 0.000 2.668 573 D HA 0.179 4.820 4.640 0.002 0.000 0.234 573 D C 0.549 176.897 176.300 0.079 0.000 1.349 573 D CA -0.067 53.986 54.000 0.089 0.000 0.889 573 D CB 0.523 41.340 40.800 0.028 0.000 1.520 573 D HN 0.553 nan 8.370 nan 0.000 0.521 574 K N 1.364 121.847 120.400 0.138 0.000 1.977 574 K HA -0.340 3.981 4.320 0.002 0.000 0.231 574 K C 1.674 178.283 176.600 0.015 0.000 1.040 574 K CA 2.942 59.325 56.287 0.159 0.000 1.029 574 K CB -0.453 32.120 32.500 0.121 0.000 0.737 574 K HN 0.459 nan 8.250 nan 0.000 0.446 575 S N -0.046 115.657 115.700 0.004 0.000 2.615 575 S HA -0.343 4.128 4.470 0.002 0.000 0.330 575 S C 1.840 176.398 174.600 -0.070 0.000 1.300 575 S CA 2.774 60.958 58.200 -0.026 0.000 1.166 575 S CB -1.488 61.696 63.200 -0.027 0.000 1.246 575 S HN 0.668 nan 8.310 nan 0.000 0.442 576 S N -0.264 115.371 115.700 -0.108 0.000 2.575 576 S HA 0.525 4.996 4.470 0.002 0.000 0.237 576 S C 0.347 174.763 174.600 -0.307 0.000 0.975 576 S CA 0.228 58.340 58.200 -0.146 0.000 0.960 576 S CB -0.183 62.970 63.200 -0.078 0.000 0.822 576 S HN 0.876 nan 8.310 nan 0.000 0.472 577 S N 1.163 116.528 115.700 -0.559 0.000 3.405 577 S HA -0.121 4.350 4.470 0.002 0.000 0.373 577 S C -0.075 173.810 174.600 -1.191 0.000 0.939 577 S CA 0.954 58.332 58.200 -1.370 0.000 1.295 577 S CB -2.012 60.725 63.200 -0.772 0.000 0.919 577 S HN 0.796 nan 8.310 nan 0.000 0.535 578 T N 1.100 115.161 114.554 -0.822 0.000 2.912 578 T HA 0.738 5.089 4.350 0.002 0.000 0.299 578 T C -0.153 174.606 174.700 0.099 0.000 1.052 578 T CA -0.032 61.912 62.100 -0.260 0.000 0.996 578 T CB 2.009 70.829 68.868 -0.079 0.000 1.070 578 T HN 0.625 nan 8.240 nan 0.000 0.465 579 A N 2.256 125.195 122.820 0.199 0.000 2.340 579 A HA 0.870 5.191 4.320 0.002 0.000 0.331 579 A C -1.598 176.069 177.584 0.138 0.000 1.140 579 A CA -0.649 51.636 52.037 0.414 0.000 0.801 579 A CB 0.784 20.133 19.000 0.581 0.000 1.234 579 A HN 0.831 nan 8.150 nan 0.000 0.469 580 Y N 0.638 120.974 120.300 0.060 0.000 2.485 580 Y HA 0.640 5.191 4.550 0.002 0.000 0.345 580 Y C 0.197 175.808 175.900 -0.481 0.000 0.998 580 Y CA -0.761 57.247 58.100 -0.153 0.000 1.059 580 Y CB 2.301 40.692 38.460 -0.115 0.000 1.234 580 Y HN 0.484 nan 8.280 nan 0.000 0.461 581 M N 2.794 122.043 119.600 -0.585 0.000 2.151 581 M HA 0.227 4.708 4.480 0.002 0.000 0.290 581 M C -1.410 174.590 176.300 -0.499 0.000 0.965 581 M CA -0.309 54.479 55.300 -0.855 0.000 0.930 581 M CB 1.966 33.623 32.600 -1.571 0.000 1.560 581 M HN 0.761 nan 8.290 nan 0.000 0.438 582 E N 4.170 124.143 120.200 -0.378 0.000 2.145 582 E HA 0.472 4.823 4.350 0.002 0.000 0.270 582 E C -1.766 174.672 176.600 -0.269 0.000 0.906 582 E CA -0.702 55.543 56.400 -0.258 0.000 0.761 582 E CB 1.423 31.029 29.700 -0.156 0.000 1.116 582 E HN 0.492 nan 8.360 nan 0.000 0.408 583 L N 3.732 124.804 121.223 -0.252 0.000 2.276 583 L HA 0.490 4.831 4.340 0.002 0.000 0.286 583 L C -0.023 176.776 176.870 -0.118 0.000 1.024 583 L CA -0.133 54.580 54.840 -0.212 0.000 0.826 583 L CB 1.283 43.186 42.059 -0.259 0.000 1.211 583 L HN 0.569 nan 8.230 nan 0.000 0.422 584 A N 3.155 125.926 122.820 -0.081 0.000 2.269 584 A HA 0.790 5.111 4.320 0.002 0.000 0.327 584 A C 0.208 177.780 177.584 -0.020 0.000 1.112 584 A CA -0.696 51.314 52.037 -0.045 0.000 0.865 584 A CB 0.448 19.426 19.000 -0.036 0.000 1.227 584 A HN 0.745 nan 8.150 nan 0.000 0.498 585 R N -0.844 119.651 120.500 -0.008 0.000 3.188 585 R HA -0.156 4.185 4.340 0.002 0.000 0.247 585 R C -0.946 175.362 176.300 0.014 0.000 0.918 585 R CA 0.221 56.324 56.100 0.005 0.000 0.629 585 R CB -1.928 28.378 30.300 0.011 0.000 1.087 585 R HN 0.547 nan 8.270 nan 0.000 0.462 586 L N 0.245 121.475 121.223 0.012 0.000 2.456 586 L HA 0.204 4.545 4.340 0.002 0.000 0.272 586 L C 1.109 178.002 176.870 0.038 0.000 1.189 586 L CA 0.616 55.471 54.840 0.026 0.000 0.846 586 L CB 1.248 43.320 42.059 0.022 0.000 1.111 586 L HN 0.233 nan 8.230 nan 0.000 0.475 587 T N -0.391 114.196 114.554 0.055 0.000 2.903 587 T HA 0.188 4.539 4.350 0.002 0.000 0.299 587 T C 0.813 175.555 174.700 0.071 0.000 1.093 587 T CA -0.344 61.789 62.100 0.056 0.000 1.002 587 T CB 1.508 70.409 68.868 0.054 0.000 1.127 587 T HN 0.654 nan 8.240 nan 0.000 0.488 588 S N 2.312 118.050 115.700 0.062 0.000 2.559 588 S HA -0.079 4.392 4.470 0.002 0.000 0.250 588 S C 1.216 175.864 174.600 0.080 0.000 0.977 588 S CA 0.649 58.891 58.200 0.069 0.000 0.958 588 S CB -0.275 62.957 63.200 0.053 0.000 0.751 588 S HN 0.705 nan 8.310 nan 0.000 0.534 589 E N 1.599 121.853 120.200 0.089 0.000 2.318 589 E HA -0.008 4.343 4.350 0.002 0.000 0.193 589 E C 0.967 177.649 176.600 0.136 0.000 0.998 589 E CA 0.545 57.007 56.400 0.104 0.000 0.859 589 E CB -0.208 29.555 29.700 0.105 0.000 0.812 589 E HN 0.647 nan 8.360 nan 0.000 0.492 590 D N 0.752 121.245 120.400 0.154 0.000 2.347 590 D HA -0.012 4.629 4.640 0.002 0.000 0.215 590 D C 0.232 176.648 176.300 0.194 0.000 0.976 590 D CA 0.209 54.343 54.000 0.224 0.000 0.884 590 D CB 0.053 40.978 40.800 0.208 0.000 0.915 590 D HN -0.146 nan 8.370 nan 0.000 0.526 591 S N 0.656 116.431 115.700 0.125 0.000 2.629 591 S HA 0.355 4.826 4.470 0.002 0.000 0.302 591 S C 0.359 174.971 174.600 0.020 0.000 1.244 591 S CA -0.016 58.239 58.200 0.092 0.000 1.098 591 S CB 0.417 63.669 63.200 0.087 0.000 0.858 591 S HN 0.428 nan 8.310 nan 0.000 0.502 592 A N 3.673 126.461 122.820 -0.053 0.000 2.441 592 A HA 0.469 4.790 4.320 0.002 0.000 0.295 592 A C -1.487 175.882 177.584 -0.358 0.000 0.992 592 A CA -0.862 51.036 52.037 -0.233 0.000 0.603 592 A CB 0.459 19.239 19.000 -0.367 0.000 1.385 592 A HN 0.505 nan 8.150 nan 0.000 0.470 593 I N 0.444 120.782 120.570 -0.387 0.000 2.472 593 I HA 0.432 4.603 4.170 0.002 0.000 0.290 593 I C -0.954 174.815 176.117 -0.581 0.000 1.016 593 I CA 0.091 61.158 61.300 -0.389 0.000 1.348 593 I CB 0.501 38.311 38.000 -0.317 0.000 1.417 593 I HN 0.566 nan 8.210 nan 0.000 0.521 594 Y N 5.284 125.423 120.300 -0.268 0.000 2.361 594 Y HA 0.469 5.020 4.550 0.002 0.000 0.337 594 Y C -0.612 175.174 175.900 -0.189 0.000 0.965 594 Y CA -0.608 57.428 58.100 -0.107 0.000 1.091 594 Y CB 1.558 40.017 38.460 -0.001 0.000 1.182 594 Y HN 0.318 nan 8.280 nan 0.000 0.450 595 Y N 1.648 122.096 120.300 0.247 0.000 2.468 595 Y HA 0.642 5.193 4.550 0.001 0.000 0.342 595 Y C 0.018 175.757 175.900 -0.268 0.000 1.021 595 Y CA -1.281 56.871 58.100 0.087 0.000 1.079 595 Y CB 1.562 40.181 38.460 0.265 0.000 1.226 595 Y HN 0.679 nan 8.280 nan 0.000 0.460 596 c N 0.535 118.867 118.600 -0.447 0.000 2.561 596 c HA 1.032 5.603 4.570 0.002 0.000 0.319 596 c C -0.278 173.399 174.090 -0.688 0.000 1.198 596 c CA -0.928 54.709 56.329 -1.154 0.000 1.665 596 c CB 0.463 41.785 42.510 -1.979 0.000 2.258 596 c HN 1.034 nan 8.230 nan 0.000 0.493 597 A N 2.576 124.933 122.820 -0.772 0.000 2.549 597 A HA 0.842 5.163 4.320 0.002 0.000 0.297 597 A C -0.685 176.653 177.584 -0.408 0.000 1.061 597 A CA -0.572 51.081 52.037 -0.641 0.000 0.690 597 A CB 1.290 19.537 19.000 -1.254 0.000 1.287 597 A HN 1.063 nan 8.150 nan 0.000 0.402 598 R N 1.266 121.647 120.500 -0.199 0.000 2.357 598 R HA 0.530 4.871 4.340 0.002 0.000 0.296 598 R C -0.853 175.490 176.300 0.071 0.000 1.052 598 R CA 0.541 56.589 56.100 -0.088 0.000 0.988 598 R CB 0.838 31.032 30.300 -0.176 0.000 1.025 598 R HN 0.971 nan 8.270 nan 0.000 0.469 599 S N 1.815 117.583 115.700 0.114 0.000 2.774 599 S HA 0.090 4.561 4.470 0.002 0.000 0.297 599 S C 0.821 175.506 174.600 0.141 0.000 1.143 599 S CA -0.473 57.860 58.200 0.222 0.000 1.090 599 S CB 1.581 64.975 63.200 0.324 0.000 1.019 599 S HN 0.696 nan 8.310 nan 0.000 0.482 600 S N 1.977 117.836 115.700 0.265 0.000 2.419 600 S HA -0.028 4.443 4.470 0.002 0.000 0.235 600 S C 0.925 175.460 174.600 -0.108 0.000 1.019 600 S CA 1.256 59.513 58.200 0.095 0.000 0.982 600 S CB -0.466 62.878 63.200 0.240 0.000 0.789 600 S HN 0.987 nan 8.310 nan 0.000 0.490 601 T N -1.464 113.017 114.554 -0.121 0.000 2.896 601 T HA 0.481 4.833 4.350 0.002 0.000 0.297 601 T C -0.064 174.688 174.700 0.087 0.000 1.108 601 T CA -0.773 61.280 62.100 -0.078 0.000 1.004 601 T CB 0.663 69.460 68.868 -0.117 0.000 1.159 601 T HN 0.291 nan 8.240 nan 0.000 0.499 602 W N 1.819 123.202 121.300 0.139 0.000 2.353 602 W HA -0.052 4.609 4.660 0.003 0.000 0.319 602 W C 2.215 179.009 176.519 0.459 0.000 1.207 602 W CA 1.667 59.197 57.345 0.308 0.000 1.291 602 W CB -1.344 28.216 29.460 0.168 0.000 1.159 602 W HN 0.933 nan 8.180 nan 0.000 0.478 603 Y N 0.041 120.530 120.300 0.315 0.000 2.315 603 Y HA -0.129 4.422 4.550 0.002 0.000 0.288 603 Y C 0.787 176.762 175.900 0.125 0.000 1.154 603 Y CA 0.612 58.806 58.100 0.157 0.000 1.229 603 Y CB -1.176 37.333 38.460 0.082 0.000 0.980 603 Y HN 0.190 nan 8.280 nan 0.000 0.540 604 Y N -1.151 119.184 120.300 0.058 0.000 2.524 604 Y HA 0.611 5.162 4.550 0.002 0.000 0.344 604 Y C -1.462 174.610 175.900 0.287 0.000 1.012 604 Y CA -2.399 55.549 58.100 -0.253 0.000 1.068 604 Y CB 1.056 39.180 38.460 -0.560 0.000 1.249 604 Y HN -0.158 nan 8.280 nan 0.000 0.468 605 F N 3.247 123.391 119.950 0.324 0.000 2.361 605 F HA 0.178 4.706 4.527 0.001 0.000 0.364 605 F C 0.783 176.719 175.800 0.227 0.000 1.117 605 F CA -1.013 57.113 58.000 0.211 0.000 1.071 605 F CB 1.105 40.074 39.000 -0.051 0.000 1.188 605 F HN 0.771 nan 8.300 nan 0.000 0.464 606 D N 2.490 123.153 120.400 0.438 0.000 2.173 606 D HA -0.201 4.440 4.640 0.002 0.000 0.205 606 D C -0.225 176.055 176.300 -0.034 0.000 1.002 606 D CA 2.051 56.186 54.000 0.226 0.000 0.881 606 D CB 0.113 41.135 40.800 0.369 0.000 1.062 606 D HN 0.302 nan 8.370 nan 0.000 0.459 607 Y N -2.060 118.295 120.300 0.092 0.000 2.485 607 Y HA 0.343 4.894 4.550 0.002 0.000 0.345 607 Y C -0.347 175.643 175.900 0.152 0.000 0.998 607 Y CA -1.028 57.155 58.100 0.138 0.000 1.059 607 Y CB 1.184 39.624 38.460 -0.033 0.000 1.234 607 Y HN -0.010 nan 8.280 nan 0.000 0.461 608 W N 0.346 121.694 121.300 0.080 0.000 2.655 608 W HA 0.700 5.362 4.660 0.002 0.000 0.358 608 W C 0.609 177.160 176.519 0.054 0.000 1.100 608 W CA -1.087 56.275 57.345 0.030 0.000 1.195 608 W CB 0.794 30.233 29.460 -0.035 0.000 1.403 608 W HN 0.685 nan 8.180 nan 0.000 0.589 609 G N 0.597 109.565 108.800 0.280 0.000 2.514 609 G HA2 0.303 4.264 3.960 0.002 0.000 0.245 609 G HA3 0.303 4.264 3.960 0.002 0.000 0.245 609 G C -0.174 174.903 174.900 0.295 0.000 1.488 609 G CA -0.105 45.118 45.100 0.205 0.000 1.063 609 G HN 0.504 nan 8.290 nan 0.000 0.557 610 Q N -1.313 118.630 119.800 0.238 0.000 2.149 610 Q HA 0.482 4.823 4.340 0.002 0.000 0.221 610 Q C 0.622 176.745 176.000 0.203 0.000 0.807 610 Q CA 0.147 56.087 55.803 0.228 0.000 1.000 610 Q CB 0.751 29.562 28.738 0.122 0.000 1.157 610 Q HN 1.385 nan 8.270 nan 0.000 0.487 611 G N 0.388 109.255 108.800 0.112 0.000 2.716 611 G HA2 -0.081 3.881 3.960 0.002 0.000 0.686 611 G HA3 -0.081 3.881 3.960 0.002 0.000 0.686 611 G C -0.558 174.243 174.900 -0.164 0.000 1.337 611 G CA -0.380 44.493 45.100 -0.379 0.000 0.829 611 G HN 0.179 nan 8.290 nan 0.000 0.599 612 T N 1.625 116.080 114.554 -0.165 0.000 3.008 612 T HA 0.542 4.893 4.350 0.002 0.000 0.328 612 T C 0.244 174.939 174.700 -0.008 0.000 1.020 612 T CA -0.165 61.917 62.100 -0.029 0.000 1.043 612 T CB 1.371 70.270 68.868 0.052 0.000 1.010 612 T HN 0.847 nan 8.240 nan 0.000 0.466 613 T N 4.050 118.587 114.554 -0.029 0.000 2.867 613 T HA 0.281 4.632 4.350 0.002 0.000 0.297 613 T C -0.082 174.647 174.700 0.049 0.000 0.989 613 T CA -0.150 61.942 62.100 -0.014 0.000 1.159 613 T CB 0.072 68.926 68.868 -0.023 0.000 0.928 613 T HN 0.349 nan 8.240 nan 0.000 0.538 614 L N 4.587 125.865 121.223 0.092 0.000 2.333 614 L HA 0.532 4.873 4.340 0.002 0.000 0.280 614 L C -0.295 176.639 176.870 0.106 0.000 1.004 614 L CA -0.038 54.883 54.840 0.135 0.000 0.820 614 L CB 1.770 43.996 42.059 0.278 0.000 1.247 614 L HN 0.561 nan 8.230 nan 0.000 0.416 615 T N 4.714 119.326 114.554 0.097 0.000 2.864 615 T HA 0.451 4.802 4.350 0.002 0.000 0.310 615 T C -0.648 174.126 174.700 0.124 0.000 1.040 615 T CA -0.350 61.816 62.100 0.111 0.000 0.977 615 T CB 1.138 70.074 68.868 0.113 0.000 0.976 615 T HN 0.295 nan 8.240 nan 0.000 0.459 616 V N 4.576 124.560 119.914 0.116 0.000 2.364 616 V HA 0.721 4.842 4.120 0.002 0.000 0.272 616 V C 0.089 176.246 176.094 0.105 0.000 1.036 616 V CA -0.304 62.055 62.300 0.099 0.000 0.880 616 V CB 0.622 32.495 31.823 0.083 0.000 0.991 616 V HN 1.073 nan 8.190 nan 0.000 0.460 617 S N 2.753 118.517 115.700 0.106 0.000 2.556 617 S HA 0.423 4.894 4.470 0.002 0.000 0.280 617 S C -0.500 174.110 174.600 0.017 0.000 1.141 617 S CA -0.457 57.788 58.200 0.076 0.000 0.883 617 S CB 1.840 65.136 63.200 0.160 0.000 1.103 617 S HN 0.824 nan 8.310 nan 0.000 0.453 618 S N 0.913 116.583 115.700 -0.050 0.000 2.891 618 S HA 0.736 5.207 4.470 0.002 0.000 0.186 618 S C -0.091 174.403 174.600 -0.176 0.000 1.401 618 S CA -0.333 57.821 58.200 -0.076 0.000 1.035 618 S CB -0.006 63.163 63.200 -0.051 0.000 1.293 618 S HN 1.560 nan 8.310 nan 0.000 0.493 619 A N 2.972 125.610 122.820 -0.303 0.000 2.381 619 A HA 0.683 5.005 4.320 0.002 0.000 0.299 619 A C -0.242 177.065 177.584 -0.462 0.000 1.049 619 A CA -0.878 50.817 52.037 -0.570 0.000 0.715 619 A CB 1.128 19.378 19.000 -1.250 0.000 1.222 619 A HN 0.426 nan 8.150 nan 0.000 0.428 620 K N 1.195 121.439 120.400 -0.261 0.000 2.154 620 K HA 0.339 4.660 4.320 0.002 0.000 0.264 620 K C 0.295 176.916 176.600 0.036 0.000 1.008 620 K CA -0.067 56.175 56.287 -0.075 0.000 0.937 620 K CB 0.873 33.351 32.500 -0.036 0.000 1.002 620 K HN 0.756 nan 8.250 nan 0.000 0.469 621 T N 1.840 116.491 114.554 0.162 0.000 2.939 621 T HA 0.047 4.398 4.350 0.002 0.000 0.319 621 T C -0.066 174.764 174.700 0.217 0.000 1.082 621 T CA 0.566 62.830 62.100 0.272 0.000 1.133 621 T CB 0.239 69.204 68.868 0.162 0.000 1.019 621 T HN 0.429 nan 8.240 nan 0.000 0.548 622 T N 2.119 116.865 114.554 0.319 0.000 3.395 622 T HA 0.538 4.889 4.350 0.002 0.000 0.330 622 T C -0.237 174.670 174.700 0.344 0.000 1.076 622 T CA -0.731 61.519 62.100 0.250 0.000 1.070 622 T CB 1.213 70.196 68.868 0.193 0.000 1.119 622 T HN 0.798 nan 8.240 nan 0.000 0.462 623 A N 5.234 128.206 122.820 0.253 0.000 2.462 623 A HA 0.635 4.956 4.320 0.002 0.000 0.243 623 A C -2.088 175.623 177.584 0.212 0.000 1.076 623 A CA -0.997 51.213 52.037 0.287 0.000 0.773 623 A CB -0.219 18.872 19.000 0.153 0.000 1.010 623 A HN 0.525 nan 8.150 nan 0.000 0.493 624 P HA 0.248 nan 4.420 nan 0.000 0.277 624 P C -0.572 176.720 177.300 -0.014 0.000 1.240 624 P CA -0.242 62.917 63.100 0.098 0.000 0.798 624 P CB 1.204 32.884 31.700 -0.034 0.000 0.979 625 S N 0.656 116.324 115.700 -0.054 0.000 2.508 625 S HA 0.410 4.881 4.470 0.002 0.000 0.284 625 S C -0.087 174.194 174.600 -0.532 0.000 1.192 625 S CA -0.581 57.464 58.200 -0.257 0.000 1.070 625 S CB 0.838 63.935 63.200 -0.171 0.000 1.004 625 S HN 0.218 nan 8.310 nan 0.000 0.493 626 V N 4.232 123.763 119.914 -0.638 0.000 2.448 626 V HA 0.488 4.610 4.120 0.002 0.000 0.295 626 V C -1.470 174.230 176.094 -0.656 0.000 1.025 626 V CA -0.627 61.341 62.300 -0.553 0.000 0.859 626 V CB 0.858 32.513 31.823 -0.280 0.000 0.988 626 V HN 0.806 nan 8.190 nan 0.000 0.431 627 Y N 5.006 125.320 120.300 0.022 0.000 2.446 627 Y HA 0.663 5.214 4.550 0.002 0.000 0.345 627 Y C -2.468 173.459 175.900 0.045 0.000 0.984 627 Y CA -3.163 54.958 58.100 0.035 0.000 1.058 627 Y CB 1.721 40.206 38.460 0.042 0.000 1.220 627 Y HN 0.437 nan 8.280 nan 0.000 0.455 628 P HA 0.410 nan 4.420 nan 0.000 0.279 628 P C -0.936 176.465 177.300 0.168 0.000 1.252 628 P CA -0.521 62.680 63.100 0.168 0.000 0.811 628 P CB 1.066 32.860 31.700 0.156 0.000 1.035 629 L N 0.744 122.057 121.223 0.149 0.000 2.457 629 L HA 0.560 4.901 4.340 0.002 0.000 0.252 629 L C 0.046 176.952 176.870 0.061 0.000 1.132 629 L CA -0.724 54.181 54.840 0.108 0.000 0.938 629 L CB 0.784 42.908 42.059 0.108 0.000 1.246 629 L HN 0.339 nan 8.230 nan 0.000 0.476 630 A N 2.498 125.372 122.820 0.089 0.000 2.327 630 A HA 0.779 5.100 4.320 0.002 0.000 0.283 630 A C -2.205 175.440 177.584 0.101 0.000 1.127 630 A CA -1.169 50.927 52.037 0.099 0.000 0.810 630 A CB 0.164 19.327 19.000 0.271 0.000 1.066 630 A HN 0.332 nan 8.150 nan 0.000 0.492 631 P HA 0.189 nan 4.420 nan 0.000 0.271 631 P C -0.409 176.959 177.300 0.114 0.000 1.233 631 P CA -0.213 62.946 63.100 0.098 0.000 0.795 631 P CB 0.239 32.013 31.700 0.123 0.000 0.936 632 V N 0.565 120.526 119.914 0.079 0.000 2.834 632 V HA -0.018 4.103 4.120 0.002 0.000 0.301 632 V C 2.042 178.175 176.094 0.066 0.000 1.066 632 V CA -0.271 62.068 62.300 0.064 0.000 1.052 632 V CB 0.011 31.859 31.823 0.042 0.000 1.021 632 V HN 1.052 nan 8.190 nan 0.000 0.480 633 C N 2.096 121.428 119.300 0.053 0.000 2.388 633 C HA -0.151 4.310 4.460 0.002 0.000 0.269 633 C C 1.161 176.176 174.990 0.042 0.000 1.115 633 C CA 1.087 60.130 59.018 0.043 0.000 1.856 633 C CB -1.619 26.139 27.740 0.030 0.000 2.188 633 C HN 1.426 nan 8.230 nan 0.000 0.456 634 G N 2.396 111.220 108.800 0.040 0.000 2.824 634 G HA2 0.506 4.467 3.960 0.002 0.000 0.288 634 G HA3 0.506 4.467 3.960 0.002 0.000 0.288 634 G C -0.985 173.938 174.900 0.038 0.000 1.554 634 G CA 0.316 45.438 45.100 0.037 0.000 1.107 634 G HN 0.813 nan 8.290 nan 0.000 0.566 635 D N 1.036 121.465 120.400 0.049 0.000 2.332 635 D HA 0.329 4.971 4.640 0.002 0.000 0.252 635 D C 0.521 176.843 176.300 0.037 0.000 1.050 635 D CA -0.480 53.546 54.000 0.044 0.000 0.970 635 D CB 1.460 42.294 40.800 0.057 0.000 1.141 635 D HN 0.271 nan 8.370 nan 0.000 0.485 636 T N -1.071 113.499 114.554 0.027 0.000 2.800 636 T HA 0.051 4.402 4.350 0.002 0.000 0.266 636 T C 0.753 175.470 174.700 0.027 0.000 0.939 636 T CA -0.491 61.623 62.100 0.022 0.000 1.199 636 T CB -0.947 67.930 68.868 0.015 0.000 0.899 636 T HN 0.350 nan 8.240 nan 0.000 0.555 637 T N 4.314 118.887 114.554 0.030 0.000 4.036 637 T HA 0.191 4.542 4.350 0.002 0.000 0.251 637 T C 1.628 176.344 174.700 0.027 0.000 0.981 637 T CA 0.118 62.239 62.100 0.035 0.000 0.945 637 T CB -0.870 68.017 68.868 0.032 0.000 1.186 637 T HN 0.854 nan 8.240 nan 0.000 0.658 638 G N 1.272 110.085 108.800 0.022 0.000 2.313 638 G HA2 0.009 3.970 3.960 0.002 0.000 0.283 638 G HA3 0.009 3.970 3.960 0.002 0.000 0.283 638 G C 1.300 176.210 174.900 0.017 0.000 1.476 638 G CA -0.123 44.986 45.100 0.016 0.000 1.054 638 G HN 0.414 nan 8.290 nan 0.000 0.550 639 S N -0.610 115.097 115.700 0.012 0.000 2.395 639 S HA 0.096 4.567 4.470 0.002 0.000 0.225 639 S C 1.295 175.903 174.600 0.013 0.000 1.027 639 S CA 1.019 59.226 58.200 0.011 0.000 0.965 639 S CB -0.162 63.042 63.200 0.006 0.000 0.812 639 S HN 0.884 nan 8.310 nan 0.000 0.482 640 S N 0.054 115.759 115.700 0.009 0.000 2.638 640 S HA 0.771 5.242 4.470 0.002 0.000 0.302 640 S C -0.873 173.729 174.600 0.004 0.000 1.096 640 S CA -0.784 57.417 58.200 0.003 0.000 0.953 640 S CB 2.015 65.208 63.200 -0.013 0.000 1.107 640 S HN 0.079 nan 8.310 nan 0.000 0.503 641 V N 0.873 120.782 119.914 -0.008 0.000 2.735 641 V HA 0.757 4.878 4.120 0.002 0.000 0.310 641 V C -0.951 175.081 176.094 -0.103 0.000 1.061 641 V CA -0.110 62.177 62.300 -0.021 0.000 0.913 641 V CB 2.172 34.018 31.823 0.040 0.000 1.005 641 V HN 1.129 nan 8.190 nan 0.000 0.428 642 T N 7.539 122.019 114.554 -0.124 0.000 2.829 642 T HA 0.663 5.014 4.350 0.002 0.000 0.280 642 T C -0.609 173.942 174.700 -0.249 0.000 0.999 642 T CA -0.275 61.719 62.100 -0.176 0.000 0.983 642 T CB 1.077 69.883 68.868 -0.102 0.000 0.968 642 T HN 0.566 nan 8.240 nan 0.000 0.446 643 L N 1.529 122.543 121.223 -0.348 0.000 2.301 643 L HA 0.944 5.285 4.340 0.002 0.000 0.264 643 L C 0.616 177.360 176.870 -0.209 0.000 1.016 643 L CA -1.050 53.581 54.840 -0.348 0.000 0.821 643 L CB 2.094 43.838 42.059 -0.526 0.000 1.346 643 L HN 0.785 nan 8.230 nan 0.000 0.429 644 G N -0.964 107.850 108.800 0.023 0.000 2.921 644 G HA2 0.591 4.552 3.960 0.002 0.000 0.291 644 G HA3 0.591 4.552 3.960 0.002 0.000 0.291 644 G C -2.110 173.064 174.900 0.456 0.000 1.370 644 G CA -0.422 44.818 45.100 0.232 0.000 0.847 644 G HN 0.635 nan 8.290 nan 0.000 0.532 645 c N -0.203 118.628 118.600 0.386 0.000 2.947 645 c HA 0.599 5.170 4.570 0.002 0.000 0.401 645 c C -1.558 172.639 174.090 0.177 0.000 1.019 645 c CA -0.699 55.766 56.329 0.227 0.000 1.230 645 c CB 0.261 42.810 42.510 0.065 0.000 1.644 645 c HN 0.844 nan 8.230 nan 0.000 0.523 646 L N 6.798 128.113 121.223 0.154 0.000 2.280 646 L HA 0.767 5.108 4.340 0.002 0.000 0.287 646 L C -0.673 176.265 176.870 0.114 0.000 1.023 646 L CA 0.027 54.969 54.840 0.169 0.000 0.819 646 L CB 1.609 43.806 42.059 0.229 0.000 1.212 646 L HN 0.511 nan 8.230 nan 0.000 0.420 647 V N 6.381 126.354 119.914 0.099 0.000 2.275 647 V HA 0.435 4.557 4.120 0.002 0.000 0.272 647 V C -0.016 176.188 176.094 0.185 0.000 1.028 647 V CA -0.592 61.738 62.300 0.050 0.000 0.810 647 V CB 0.584 32.390 31.823 -0.028 0.000 1.043 647 V HN 0.837 nan 8.190 nan 0.000 0.453 648 K N 2.638 123.143 120.400 0.175 0.000 2.350 648 K HA 0.844 5.165 4.320 0.002 0.000 0.241 648 K C 0.556 177.285 176.600 0.216 0.000 0.994 648 K CA -0.129 56.298 56.287 0.232 0.000 0.839 648 K CB 2.232 34.867 32.500 0.225 0.000 1.244 648 K HN 0.732 nan 8.250 nan 0.000 0.443 649 G N 0.497 109.404 108.800 0.179 0.000 2.141 649 G HA2 -0.256 3.705 3.960 0.002 0.000 0.231 649 G HA3 -0.256 3.705 3.960 0.002 0.000 0.231 649 G C -0.568 174.444 174.900 0.186 0.000 0.984 649 G CA 0.707 45.895 45.100 0.146 0.000 0.660 649 G HN 0.828 nan 8.290 nan 0.000 0.525 650 Y N -1.168 119.188 120.300 0.092 0.000 2.568 650 Y HA 0.878 5.429 4.550 0.002 0.000 0.327 650 Y C -0.473 175.590 175.900 0.272 0.000 1.163 650 Y CA -2.803 55.358 58.100 0.102 0.000 1.219 650 Y CB 1.455 39.831 38.460 -0.139 0.000 1.308 650 Y HN 0.632 nan 8.280 nan 0.000 0.503 651 F N 2.417 122.506 119.950 0.232 0.000 2.704 651 F HA 0.503 5.031 4.527 0.002 0.000 0.312 651 F C -3.137 172.919 175.800 0.426 0.000 1.108 651 F CA -1.871 56.278 58.000 0.249 0.000 1.005 651 F CB 1.897 40.936 39.000 0.065 0.000 1.277 651 F HN 0.492 nan 8.300 nan 0.000 0.445 652 P HA 0.138 nan 4.420 nan 0.000 0.276 652 P C 0.065 177.315 177.300 -0.082 0.000 1.252 652 P CA 0.040 62.714 63.100 -0.710 0.000 0.802 652 P CB 1.170 32.515 31.700 -0.591 0.000 1.035 653 E N -0.014 120.048 120.200 -0.229 0.000 2.324 653 E HA -0.158 4.193 4.350 0.002 0.000 0.205 653 E C -1.182 175.341 176.600 -0.128 0.000 1.031 653 E CA 0.773 56.896 56.400 -0.461 0.000 0.836 653 E CB -1.268 28.007 29.700 -0.709 0.000 0.742 653 E HN 0.449 nan 8.360 nan 0.000 0.491 654 P HA 0.093 nan 4.420 nan 0.000 0.280 654 P C -1.402 175.883 177.300 -0.025 0.000 1.244 654 P CA 0.026 63.119 63.100 -0.012 0.000 0.784 654 P CB 1.732 33.439 31.700 0.013 0.000 0.913 655 V N 3.052 122.900 119.914 -0.109 0.000 2.795 655 V HA 0.136 4.257 4.120 0.002 0.000 0.272 655 V C -0.648 175.345 176.094 -0.168 0.000 1.130 655 V CA -0.222 61.946 62.300 -0.221 0.000 0.931 655 V CB 1.196 32.644 31.823 -0.625 0.000 1.062 655 V HN 0.477 nan 8.190 nan 0.000 0.476 656 T N 8.045 122.529 114.554 -0.116 0.000 2.928 656 T HA 0.442 4.793 4.350 0.002 0.000 0.305 656 T C -0.511 174.108 174.700 -0.134 0.000 1.035 656 T CA 0.451 62.490 62.100 -0.101 0.000 1.145 656 T CB 0.631 69.454 68.868 -0.075 0.000 0.963 656 T HN 0.631 nan 8.240 nan 0.000 0.545 657 L N 4.946 126.094 121.223 -0.125 0.000 2.528 657 L HA 0.549 4.891 4.340 0.002 0.000 0.267 657 L C -0.355 176.419 176.870 -0.159 0.000 0.961 657 L CA -0.409 54.328 54.840 -0.171 0.000 0.866 657 L CB 1.324 43.287 42.059 -0.160 0.000 1.248 657 L HN 0.884 nan 8.230 nan 0.000 0.404 658 T N 0.488 114.912 114.554 -0.218 0.000 2.906 658 T HA 0.677 5.028 4.350 0.002 0.000 0.295 658 T C -1.278 173.279 174.700 -0.239 0.000 1.075 658 T CA -0.528 61.489 62.100 -0.138 0.000 1.005 658 T CB 1.503 70.336 68.868 -0.058 0.000 1.136 658 T HN 0.484 nan 8.240 nan 0.000 0.498 659 W N 1.145 122.422 121.300 -0.039 0.000 2.376 659 W HA 0.565 5.226 4.660 0.002 0.000 0.312 659 W C 0.884 177.389 176.519 -0.024 0.000 1.060 659 W CA -0.275 57.050 57.345 -0.033 0.000 1.221 659 W CB 0.409 29.844 29.460 -0.042 0.000 1.281 659 W HN 1.013 nan 8.180 nan 0.000 0.456 660 N N 2.308 121.116 118.700 0.179 0.000 2.693 660 N HA -0.280 4.461 4.740 0.002 0.000 0.249 660 N C -0.119 175.429 175.510 0.063 0.000 1.119 660 N CA 0.942 54.060 53.050 0.115 0.000 0.717 660 N CB -0.712 37.857 38.487 0.137 0.000 1.071 660 N HN 0.517 nan 8.380 nan 0.000 0.555 661 S N -2.622 113.098 115.700 0.033 0.000 3.858 661 S HA -0.113 4.358 4.470 0.002 0.000 0.356 661 S C 1.219 175.832 174.600 0.022 0.000 1.013 661 S CA 1.350 59.556 58.200 0.010 0.000 1.083 661 S CB -1.756 61.447 63.200 0.005 0.000 0.883 661 S HN 1.196 nan 8.310 nan 0.000 0.475 662 G N -0.355 108.469 108.800 0.041 0.000 2.253 662 G HA2 -0.375 3.586 3.960 0.002 0.000 0.251 662 G HA3 -0.375 3.586 3.960 0.002 0.000 0.251 662 G C 0.999 175.923 174.900 0.039 0.000 0.998 662 G CA 0.744 45.866 45.100 0.036 0.000 0.621 662 G HN 1.107 nan 8.290 nan 0.000 0.524 663 S N -0.449 115.280 115.700 0.048 0.000 2.370 663 S HA 0.041 4.513 4.470 0.002 0.000 0.226 663 S C 0.871 175.493 174.600 0.036 0.000 1.033 663 S CA 1.117 59.341 58.200 0.040 0.000 1.011 663 S CB 0.010 63.240 63.200 0.049 0.000 0.852 663 S HN 0.368 nan 8.310 nan 0.000 0.457 664 L N 1.509 122.768 121.223 0.060 0.000 2.264 664 L HA 0.408 4.749 4.340 0.002 0.000 0.289 664 L C 0.662 177.542 176.870 0.016 0.000 1.044 664 L CA 0.142 54.998 54.840 0.026 0.000 0.807 664 L CB 1.264 43.341 42.059 0.030 0.000 1.192 664 L HN 0.033 nan 8.230 nan 0.000 0.425 665 S N -0.368 115.315 115.700 -0.029 0.000 3.429 665 S HA 0.134 4.605 4.470 0.002 0.000 0.237 665 S C 0.457 174.999 174.600 -0.097 0.000 1.037 665 S CA 0.118 58.292 58.200 -0.044 0.000 0.806 665 S CB 0.135 63.316 63.200 -0.032 0.000 0.882 665 S HN 0.606 nan 8.310 nan 0.000 0.556 666 S N 0.996 116.639 115.700 -0.095 0.000 2.564 666 S HA 0.544 5.015 4.470 0.002 0.000 0.278 666 S C 1.193 175.702 174.600 -0.152 0.000 1.333 666 S CA 0.312 58.439 58.200 -0.122 0.000 1.048 666 S CB 0.738 63.888 63.200 -0.084 0.000 0.900 666 S HN 1.396 nan 8.310 nan 0.000 0.505 667 G N 1.044 109.722 108.800 -0.203 0.000 2.213 667 G HA2 -0.229 3.732 3.960 0.002 0.000 0.236 667 G HA3 -0.229 3.732 3.960 0.002 0.000 0.236 667 G C 0.064 174.801 174.900 -0.272 0.000 0.991 667 G CA -0.057 44.929 45.100 -0.190 0.000 0.629 667 G HN 1.039 nan 8.290 nan 0.000 0.517 668 V N 1.741 121.459 119.914 -0.327 0.000 2.953 668 V HA 0.671 4.792 4.120 0.002 0.000 0.304 668 V C 0.276 176.096 176.094 -0.456 0.000 1.073 668 V CA -0.322 61.787 62.300 -0.318 0.000 1.064 668 V CB 1.557 33.287 31.823 -0.155 0.000 1.047 668 V HN 0.402 nan 8.190 nan 0.000 0.478 669 H N 1.232 120.193 119.070 -0.181 0.000 3.278 669 H HA 0.232 4.789 4.556 0.002 0.000 0.326 669 H C -0.613 174.486 175.328 -0.381 0.000 1.113 669 H CA -0.331 55.516 56.048 -0.334 0.000 1.553 669 H CB 1.785 31.279 29.762 -0.446 0.000 1.997 669 H HN 0.711 nan 8.280 nan 0.000 0.456 670 T N 2.932 117.366 114.554 -0.200 0.000 2.779 670 T HA 0.578 4.929 4.350 0.002 0.000 0.280 670 T C -0.298 174.282 174.700 -0.199 0.000 0.987 670 T CA -0.486 61.566 62.100 -0.081 0.000 0.966 670 T CB 0.189 69.086 68.868 0.048 0.000 0.933 670 T HN 0.130 nan 8.240 nan 0.000 0.442 671 F N 4.926 124.937 119.950 0.103 0.000 2.378 671 F HA 0.514 5.042 4.527 0.002 0.000 0.325 671 F C -1.449 174.388 175.800 0.061 0.000 1.097 671 F CA -2.485 55.561 58.000 0.076 0.000 1.079 671 F CB 0.169 39.208 39.000 0.064 0.000 1.240 671 F HN 0.430 nan 8.300 nan 0.000 0.519 672 P HA 0.112 nan 4.420 nan 0.000 0.268 672 P C -0.841 176.538 177.300 0.133 0.000 1.208 672 P CA -0.300 62.879 63.100 0.133 0.000 0.777 672 P CB 0.506 32.271 31.700 0.107 0.000 0.875 673 A N 2.408 125.273 122.820 0.075 0.000 2.462 673 A HA 0.378 4.699 4.320 0.002 0.000 0.243 673 A C 0.032 177.693 177.584 0.128 0.000 1.076 673 A CA -0.240 51.844 52.037 0.079 0.000 0.773 673 A CB -0.079 18.860 19.000 -0.103 0.000 1.010 673 A HN 0.367 nan 8.150 nan 0.000 0.493 674 V N 3.714 123.734 119.914 0.177 0.000 2.448 674 V HA 0.356 4.477 4.120 0.002 0.000 0.295 674 V C -0.094 176.121 176.094 0.203 0.000 1.025 674 V CA -0.821 61.576 62.300 0.161 0.000 0.859 674 V CB 1.381 33.262 31.823 0.097 0.000 0.988 674 V HN 0.821 nan 8.190 nan 0.000 0.431 675 L N 5.543 126.867 121.223 0.168 0.000 2.312 675 L HA 0.758 5.099 4.340 0.002 0.000 0.281 675 L C -0.569 176.270 176.870 -0.051 0.000 1.070 675 L CA 0.123 54.949 54.840 -0.022 0.000 0.805 675 L CB 1.447 43.449 42.059 -0.095 0.000 1.174 675 L HN 1.114 nan 8.230 nan 0.000 0.434 676 Q N 1.780 121.519 119.800 -0.102 0.000 2.545 676 Q HA 0.348 4.689 4.340 0.002 0.000 0.273 676 Q C -0.319 175.632 176.000 -0.083 0.000 0.975 676 Q CA -0.494 55.271 55.803 -0.065 0.000 0.876 676 Q CB 0.834 29.557 28.738 -0.025 0.000 1.472 676 Q HN 0.489 nan 8.270 nan 0.000 0.389 677 S N 1.247 116.906 115.700 -0.067 0.000 3.641 677 S HA -0.168 4.303 4.470 0.002 0.000 0.346 677 S C -0.318 174.216 174.600 -0.109 0.000 1.074 677 S CA 1.063 59.222 58.200 -0.069 0.000 1.026 677 S CB -1.539 61.633 63.200 -0.048 0.000 0.908 677 S HN 0.879 nan 8.310 nan 0.000 0.479 678 D N -0.462 119.857 120.400 -0.135 0.000 2.782 678 D HA -0.201 4.440 4.640 0.002 0.000 0.231 678 D C -0.190 175.970 176.300 -0.233 0.000 1.163 678 D CA 1.451 55.337 54.000 -0.190 0.000 0.680 678 D CB -0.801 39.886 40.800 -0.189 0.000 1.062 678 D HN 0.649 nan 8.370 nan 0.000 0.425 679 L N -0.278 120.815 121.223 -0.216 0.000 2.445 679 L HA 0.358 4.699 4.340 0.002 0.000 0.262 679 L C -0.260 176.443 176.870 -0.279 0.000 0.974 679 L CA -1.003 53.728 54.840 -0.182 0.000 0.822 679 L CB 1.631 43.641 42.059 -0.083 0.000 1.339 679 L HN -0.213 nan 8.230 nan 0.000 0.409 680 Y N 0.640 120.760 120.300 -0.301 0.000 2.307 680 Y HA 0.457 5.008 4.550 0.002 0.000 0.324 680 Y C 0.581 176.232 175.900 -0.414 0.000 1.238 680 Y CA -0.170 57.644 58.100 -0.477 0.000 1.280 680 Y CB 1.756 39.670 38.460 -0.910 0.000 1.248 680 Y HN 0.354 nan 8.280 nan 0.000 0.508 681 T N 4.204 118.793 114.554 0.059 0.000 2.886 681 T HA 0.638 4.989 4.350 0.002 0.000 0.292 681 T C -1.498 173.342 174.700 0.235 0.000 1.012 681 T CA -0.686 61.512 62.100 0.164 0.000 0.982 681 T CB 1.020 69.960 68.868 0.119 0.000 1.018 681 T HN 0.547 nan 8.240 nan 0.000 0.451 682 L N 2.510 123.903 121.223 0.284 0.000 2.434 682 L HA 0.849 5.190 4.340 0.002 0.000 0.260 682 L C -0.965 176.021 176.870 0.194 0.000 0.983 682 L CA -0.445 54.537 54.840 0.237 0.000 0.820 682 L CB 2.046 44.255 42.059 0.250 0.000 1.361 682 L HN 0.827 nan 8.230 nan 0.000 0.410 683 S N 1.494 117.333 115.700 0.232 0.000 2.595 683 S HA 0.842 5.313 4.470 0.002 0.000 0.281 683 S C -0.958 173.887 174.600 0.409 0.000 1.117 683 S CA -0.726 57.635 58.200 0.268 0.000 0.873 683 S CB 1.887 65.208 63.200 0.202 0.000 1.108 683 S HN 0.655 nan 8.310 nan 0.000 0.477 684 S N 0.406 116.351 115.700 0.408 0.000 2.537 684 S HA 0.808 5.279 4.470 0.002 0.000 0.270 684 S C -1.136 173.757 174.600 0.489 0.000 1.142 684 S CA -0.421 58.045 58.200 0.444 0.000 0.870 684 S CB 1.361 64.820 63.200 0.432 0.000 1.112 684 S HN 1.416 nan 8.310 nan 0.000 0.466 685 S N 1.813 117.700 115.700 0.312 0.000 2.599 685 S HA 0.894 5.365 4.470 0.002 0.000 0.294 685 S C -0.966 173.448 174.600 -0.310 0.000 1.094 685 S CA -0.769 57.472 58.200 0.067 0.000 0.931 685 S CB 1.549 64.836 63.200 0.144 0.000 1.093 685 S HN 1.240 nan 8.310 nan 0.000 0.488 686 V N 0.789 120.330 119.914 -0.622 0.000 2.888 686 V HA 0.801 4.922 4.120 0.002 0.000 0.309 686 V C -1.398 174.422 176.094 -0.457 0.000 1.114 686 V CA -0.100 61.751 62.300 -0.748 0.000 0.940 686 V CB 2.245 33.199 31.823 -1.447 0.000 1.021 686 V HN 1.140 nan 8.190 nan 0.000 0.426 687 T N 5.465 119.836 114.554 -0.305 0.000 2.840 687 T HA 0.731 5.082 4.350 0.002 0.000 0.287 687 T C -0.698 173.906 174.700 -0.160 0.000 0.991 687 T CA -0.324 61.657 62.100 -0.198 0.000 0.964 687 T CB 1.430 70.235 68.868 -0.105 0.000 0.954 687 T HN 0.696 nan 8.240 nan 0.000 0.438 688 V N 1.605 121.438 119.914 -0.135 0.000 3.164 688 V HA 0.594 4.715 4.120 0.002 0.000 0.313 688 V C 0.263 176.343 176.094 -0.023 0.000 1.188 688 V CA -1.355 60.901 62.300 -0.074 0.000 1.058 688 V CB 1.962 33.749 31.823 -0.060 0.000 1.110 688 V HN 0.942 nan 8.190 nan 0.000 0.453 689 T N -0.323 114.234 114.554 0.006 0.000 2.799 689 T HA 0.090 4.441 4.350 0.002 0.000 0.296 689 T C 1.214 175.949 174.700 0.058 0.000 0.947 689 T CA 0.042 62.157 62.100 0.024 0.000 1.141 689 T CB 0.693 69.575 68.868 0.023 0.000 0.891 689 T HN 0.660 nan 8.240 nan 0.000 0.533 690 S N 2.560 118.295 115.700 0.059 0.000 2.462 690 S HA -0.205 4.266 4.470 0.002 0.000 0.251 690 S C 2.222 176.886 174.600 0.106 0.000 1.018 690 S CA 1.420 59.676 58.200 0.094 0.000 0.988 690 S CB -0.439 62.803 63.200 0.068 0.000 0.766 690 S HN 0.982 nan 8.310 nan 0.000 0.504 691 S N 0.098 115.845 115.700 0.079 0.000 2.456 691 S HA 0.034 4.505 4.470 0.002 0.000 0.224 691 S C 1.556 176.205 174.600 0.081 0.000 1.035 691 S CA 0.469 58.707 58.200 0.063 0.000 0.940 691 S CB -0.632 62.591 63.200 0.038 0.000 0.799 691 S HN 0.320 nan 8.310 nan 0.000 0.508 692 T N 1.196 115.812 114.554 0.104 0.000 3.139 692 T HA 0.065 4.416 4.350 0.002 0.000 0.267 692 T C -0.506 174.333 174.700 0.231 0.000 1.164 692 T CA 0.677 62.853 62.100 0.126 0.000 1.075 692 T CB -0.456 68.473 68.868 0.102 0.000 0.904 692 T HN 0.671 nan 8.240 nan 0.000 0.540 693 W N 0.170 121.472 121.300 0.005 0.000 3.372 693 W HA 0.414 5.075 4.660 0.002 0.000 0.315 693 W C -2.779 173.747 176.519 0.013 0.000 1.223 693 W CA -1.992 55.360 57.345 0.011 0.000 1.202 693 W CB 1.227 30.693 29.460 0.010 0.000 1.367 693 W HN -0.218 nan 8.180 nan 0.000 0.531 694 P HA -0.023 nan 4.420 nan 0.000 0.242 694 P C 1.294 178.373 177.300 -0.369 0.000 1.197 694 P CA 1.082 63.462 63.100 -1.201 0.000 0.765 694 P CB 0.464 31.490 31.700 -1.123 0.000 0.936 695 S N -0.252 115.338 115.700 -0.183 0.000 2.460 695 S HA -0.229 4.242 4.470 0.002 0.000 0.241 695 S C 1.002 175.599 174.600 -0.005 0.000 1.051 695 S CA 1.351 59.511 58.200 -0.066 0.000 1.223 695 S CB -0.843 62.345 63.200 -0.019 0.000 1.160 695 S HN 0.307 nan 8.310 nan 0.000 0.424 696 Q N 1.072 120.910 119.800 0.062 0.000 2.382 696 Q HA 0.445 4.786 4.340 0.002 0.000 0.229 696 Q C 0.074 176.176 176.000 0.169 0.000 1.006 696 Q CA -0.187 55.674 55.803 0.097 0.000 0.916 696 Q CB 0.814 29.616 28.738 0.107 0.000 1.235 696 Q HN 0.531 nan 8.270 nan 0.000 0.512 697 S N 0.421 116.221 115.700 0.167 0.000 2.549 697 S HA 0.722 5.193 4.470 0.002 0.000 0.297 697 S C -0.493 174.257 174.600 0.250 0.000 1.115 697 S CA -0.800 57.542 58.200 0.237 0.000 1.059 697 S CB 0.658 63.952 63.200 0.157 0.000 1.046 697 S HN 0.498 nan 8.310 nan 0.000 0.506 698 I N 1.964 122.720 120.570 0.311 0.000 2.474 698 I HA 0.451 4.622 4.170 0.002 0.000 0.294 698 I C -0.263 176.013 176.117 0.264 0.000 1.005 698 I CA -0.427 61.023 61.300 0.249 0.000 1.113 698 I CB 2.446 40.531 38.000 0.142 0.000 1.289 698 I HN 0.648 nan 8.210 nan 0.000 0.436 699 T N 4.101 118.805 114.554 0.250 0.000 2.893 699 T HA 0.198 4.550 4.350 0.002 0.000 0.293 699 T C -1.157 173.503 174.700 -0.067 0.000 1.027 699 T CA -0.344 61.822 62.100 0.111 0.000 0.988 699 T CB 1.731 70.628 68.868 0.048 0.000 1.043 699 T HN 0.654 nan 8.240 nan 0.000 0.461 700 c N 4.750 123.138 118.600 -0.353 0.000 2.176 700 c HA 0.484 5.056 4.570 0.002 0.000 0.329 700 c C 0.009 173.815 174.090 -0.473 0.000 1.113 700 c CA -0.995 54.825 56.329 -0.849 0.000 1.562 700 c CB -2.295 39.634 42.510 -0.967 0.000 2.040 700 c HN 0.852 nan 8.230 nan 0.000 0.460 701 N N 3.678 122.147 118.700 -0.385 0.000 2.401 701 N HA 0.455 5.197 4.740 0.002 0.000 0.255 701 N C -0.606 174.753 175.510 -0.252 0.000 1.110 701 N CA -0.118 52.789 53.050 -0.238 0.000 0.949 701 N CB 1.148 39.541 38.487 -0.156 0.000 1.110 701 N HN 0.484 nan 8.380 nan 0.000 0.490 702 V N 0.658 120.443 119.914 -0.214 0.000 2.715 702 V HA 0.932 5.053 4.120 0.002 0.000 0.310 702 V C -0.119 175.888 176.094 -0.145 0.000 1.054 702 V CA -0.955 61.224 62.300 -0.202 0.000 0.928 702 V CB 1.632 33.322 31.823 -0.222 0.000 1.007 702 V HN 0.711 nan 8.190 nan 0.000 0.437 703 A N 1.460 124.201 122.820 -0.133 0.000 2.547 703 A HA 0.731 5.052 4.320 0.002 0.000 0.297 703 A C -1.183 176.377 177.584 -0.040 0.000 1.056 703 A CA -0.494 51.498 52.037 -0.076 0.000 0.688 703 A CB 1.474 20.435 19.000 -0.065 0.000 1.282 703 A HN 1.055 nan 8.150 nan 0.000 0.400 704 H N 3.421 122.413 119.070 -0.131 0.000 2.854 704 H HA 0.322 4.879 4.556 0.002 0.000 0.275 704 H C -2.278 173.013 175.328 -0.063 0.000 1.198 704 H CA -2.113 53.860 56.048 -0.124 0.000 1.489 704 H CB 1.593 31.278 29.762 -0.127 0.000 1.519 704 H HN 0.364 nan 8.280 nan 0.000 0.503 705 P HA -0.210 nan 4.420 nan 0.000 0.217 705 P C 1.340 178.530 177.300 -0.184 0.000 1.151 705 P CA 1.917 64.968 63.100 -0.082 0.000 0.849 705 P CB 0.207 31.891 31.700 -0.028 0.000 0.787 706 A N -0.529 122.099 122.820 -0.320 0.000 2.070 706 A HA -0.122 4.199 4.320 0.002 0.000 0.220 706 A C 2.031 179.391 177.584 -0.373 0.000 1.159 706 A CA 2.030 53.874 52.037 -0.322 0.000 0.656 706 A CB -1.035 17.842 19.000 -0.205 0.000 0.800 706 A HN 0.358 nan 8.150 nan 0.000 0.453 707 S N -2.487 112.886 115.700 -0.545 0.000 2.701 707 S HA 0.289 4.760 4.470 0.002 0.000 0.242 707 S C 0.352 174.865 174.600 -0.145 0.000 1.025 707 S CA 0.747 58.790 58.200 -0.261 0.000 1.016 707 S CB -0.377 62.714 63.200 -0.182 0.000 0.977 707 S HN 0.725 nan 8.310 nan 0.000 0.546 708 S N 1.090 116.702 115.700 -0.148 0.000 3.608 708 S HA -0.121 4.350 4.470 0.002 0.000 0.382 708 S C 0.072 174.641 174.600 -0.053 0.000 0.945 708 S CA 0.979 59.131 58.200 -0.080 0.000 1.256 708 S CB -2.187 60.979 63.200 -0.057 0.000 0.913 708 S HN 0.778 nan 8.310 nan 0.000 0.518 709 T N 1.662 116.189 114.554 -0.045 0.000 2.942 709 T HA 0.712 5.064 4.350 0.002 0.000 0.289 709 T C -0.196 174.490 174.700 -0.023 0.000 1.044 709 T CA -0.704 61.384 62.100 -0.019 0.000 1.023 709 T CB 1.695 70.571 68.868 0.013 0.000 1.123 709 T HN 0.265 nan 8.240 nan 0.000 0.512 710 K N 1.300 121.682 120.400 -0.031 0.000 2.557 710 K HA 0.640 4.961 4.320 0.002 0.000 0.257 710 K C -1.807 174.761 176.600 -0.053 0.000 0.933 710 K CA -0.647 55.612 56.287 -0.047 0.000 0.820 710 K CB 2.317 34.791 32.500 -0.043 0.000 1.330 710 K HN 0.343 nan 8.250 nan 0.000 0.432 711 V N 0.983 120.851 119.914 -0.076 0.000 2.925 711 V HA 0.427 4.548 4.120 0.002 0.000 0.311 711 V C -1.318 174.718 176.094 -0.098 0.000 1.104 711 V CA -0.948 61.303 62.300 -0.081 0.000 0.954 711 V CB 2.307 34.068 31.823 -0.103 0.000 1.022 711 V HN 0.698 nan 8.190 nan 0.000 0.427 712 D N 1.861 122.213 120.400 -0.081 0.000 2.400 712 D HA 0.299 4.940 4.640 0.002 0.000 0.272 712 D C -0.409 175.850 176.300 -0.068 0.000 1.220 712 D CA -0.418 53.531 54.000 -0.084 0.000 0.897 712 D CB 1.284 42.052 40.800 -0.054 0.000 1.134 712 D HN 0.444 nan 8.370 nan 0.000 0.507 713 K N 1.621 121.964 120.400 -0.095 0.000 2.292 713 K HA 0.130 4.451 4.320 0.002 0.000 0.290 713 K C 0.148 176.737 176.600 -0.018 0.000 1.083 713 K CA -0.505 55.750 56.287 -0.053 0.000 0.918 713 K CB 0.487 32.945 32.500 -0.070 0.000 1.089 713 K HN 0.048 nan 8.250 nan 0.000 0.473 714 K N 4.832 125.253 120.400 0.035 0.000 2.295 714 K HA 0.128 4.449 4.320 0.002 0.000 0.270 714 K C -0.359 176.330 176.600 0.149 0.000 1.011 714 K CA -0.536 55.807 56.287 0.095 0.000 0.953 714 K CB 0.547 33.107 32.500 0.101 0.000 0.956 714 K HN 0.471 nan 8.250 nan 0.000 0.477 715 I N 4.143 124.849 120.570 0.227 0.000 2.325 715 I HA 0.196 4.367 4.170 0.002 0.000 0.291 715 I C 0.243 176.617 176.117 0.428 0.000 1.019 715 I CA -0.114 61.355 61.300 0.282 0.000 1.302 715 I CB 0.983 39.112 38.000 0.215 0.000 1.401 715 I HN 0.654 nan 8.210 nan 0.000 0.485 716 E N 7.497 127.912 120.200 0.358 0.000 2.244 716 E HA 0.504 4.855 4.350 0.002 0.000 0.266 716 E C -2.293 174.517 176.600 0.349 0.000 0.914 716 E CA -1.535 55.044 56.400 0.299 0.000 0.794 716 E CB 2.191 31.983 29.700 0.154 0.000 1.210 716 E HN 0.355 nan 8.360 nan 0.000 0.414 717 P HA 0.169 nan 4.420 nan 0.000 0.275 717 P C -0.343 177.026 177.300 0.116 0.000 1.266 717 P CA -0.255 62.924 63.100 0.131 0.000 0.793 717 P CB 1.191 32.766 31.700 -0.209 0.000 1.074 718 R N 0.000 120.569 120.500 0.114 0.000 2.786 718 R HA 0.000 4.341 4.340 0.002 0.000 0.208 718 R CA 0.000 56.149 56.100 0.081 0.000 0.921 718 R CB 0.000 30.352 30.300 0.087 0.000 0.687 718 R HN 0.000 nan 8.270 nan 0.000 0.535