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 2v70_1_C DATA FIRST_RESID 505 DATA SEQUENCE AcPEKcRcEG TTVDcSNQKL NKIPEHIPQY TAELRLNNNE FTVLEATGIF DATA SEQUENCE KKLPQLRKIN FSNNKITDIE EGAFEGASGV NEILLTSNRL ENVQHKMFKG DATA SEQUENCE LESLKTLMLR SNRITCVGND SFIGLSSVRL LSLYDNQITT VAPGAFDTLH DATA SEQUENCE SLSTLNLLAN PFNcNcYLAW LGEWLRKKRI VTGNPRcQKP YFLKEIPIQD DATA SEQUENCE VAIQDFTcDD 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 505 A HA 0.000 nan 4.320 nan 0.000 0.244 505 A C 0.000 177.617 177.584 0.054 0.000 1.274 505 A CA 0.000 52.077 52.037 0.066 0.000 0.836 505 A CB 0.000 19.019 19.000 0.032 0.000 0.831 506 c N 3.327 121.966 118.600 0.065 0.000 2.648 506 c HA 0.567 5.138 4.570 0.002 0.000 0.419 506 c C -1.741 172.375 174.090 0.043 0.000 1.352 506 c CA -0.692 55.670 56.329 0.054 0.000 1.816 506 c CB -0.462 42.085 42.510 0.061 0.000 2.598 506 c HN 0.627 nan 8.230 nan 0.000 0.598 507 P HA 0.164 nan 4.420 nan 0.000 0.272 507 P C 0.638 177.956 177.300 0.030 0.000 1.223 507 P CA -0.021 63.101 63.100 0.037 0.000 0.784 507 P CB 0.445 32.156 31.700 0.019 0.000 0.923 508 E N 1.363 121.579 120.200 0.027 0.000 2.065 508 E HA -0.232 4.119 4.350 0.002 0.000 0.201 508 E C 1.093 177.704 176.600 0.018 0.000 1.016 508 E CA 1.353 57.766 56.400 0.022 0.000 0.818 508 E CB -0.144 29.565 29.700 0.015 0.000 0.749 508 E HN 0.448 nan 8.360 nan 0.000 0.453 509 K N 0.029 120.438 120.400 0.015 0.000 2.404 509 K HA 0.112 4.433 4.320 0.002 0.000 0.194 509 K C 0.759 177.372 176.600 0.022 0.000 1.023 509 K CA 0.061 56.357 56.287 0.015 0.000 1.094 509 K CB 0.241 32.747 32.500 0.009 0.000 0.841 509 K HN 0.125 nan 8.250 nan 0.000 0.523 510 c N 0.422 119.037 118.600 0.025 0.000 2.352 510 c HA 0.483 5.054 4.570 0.002 0.000 0.387 510 c C 0.630 174.739 174.090 0.031 0.000 1.294 510 c CA -0.896 55.450 56.329 0.029 0.000 2.137 510 c CB 1.487 44.013 42.510 0.028 0.000 2.146 510 c HN 0.115 nan 8.230 nan 0.000 0.559 511 R N -0.697 119.824 120.500 0.035 0.000 2.538 511 R HA 0.515 4.856 4.340 0.002 0.000 0.292 511 R C -1.660 174.671 176.300 0.051 0.000 1.008 511 R CA -0.463 55.660 56.100 0.039 0.000 0.896 511 R CB 0.959 31.278 30.300 0.032 0.000 1.187 511 R HN 0.882 nan 8.270 nan 0.000 0.440 512 c N 2.348 120.986 118.600 0.065 0.000 2.301 512 c HA 0.494 5.065 4.570 0.002 0.000 0.313 512 c C 0.216 174.358 174.090 0.086 0.000 1.121 512 c CA -0.745 55.644 56.329 0.100 0.000 1.507 512 c CB -0.275 42.322 42.510 0.145 0.000 1.975 512 c HN 0.842 nan 8.230 nan 0.000 0.425 513 E N 1.897 122.139 120.200 0.071 0.000 2.149 513 E HA 0.486 4.837 4.350 0.002 0.000 0.255 513 E C 0.828 177.448 176.600 0.033 0.000 0.888 513 E CA 0.427 56.852 56.400 0.041 0.000 0.742 513 E CB 0.943 30.662 29.700 0.030 0.000 1.164 513 E HN 0.989 nan 8.360 nan 0.000 0.422 514 G N 2.864 111.665 108.800 0.002 0.000 2.543 514 G HA2 -0.375 3.586 3.960 0.002 0.000 0.286 514 G HA3 -0.375 3.586 3.960 0.002 0.000 0.286 514 G C 0.707 175.594 174.900 -0.021 0.000 1.153 514 G CA 0.400 45.480 45.100 -0.034 0.000 0.968 514 G HN 0.602 nan 8.290 nan 0.000 0.544 515 T N -1.579 112.996 114.554 0.035 0.000 3.176 515 T HA 0.532 4.883 4.350 0.002 0.000 0.263 515 T C 0.487 175.300 174.700 0.188 0.000 1.021 515 T CA 1.138 63.324 62.100 0.144 0.000 0.905 515 T CB 0.337 69.260 68.868 0.092 0.000 1.057 515 T HN 0.772 nan 8.240 nan 0.000 0.558 516 T N 2.074 116.711 114.554 0.139 0.000 2.771 516 T HA 0.554 4.905 4.350 0.002 0.000 0.281 516 T C -0.447 174.316 174.700 0.104 0.000 0.982 516 T CA -0.491 61.668 62.100 0.099 0.000 0.978 516 T CB 1.868 70.770 68.868 0.057 0.000 0.930 516 T HN 0.055 nan 8.240 nan 0.000 0.447 517 V N 3.662 123.620 119.914 0.074 0.000 2.328 517 V HA 0.315 4.436 4.120 0.002 0.000 0.278 517 V C -0.272 175.839 176.094 0.028 0.000 1.021 517 V CA -0.700 61.629 62.300 0.050 0.000 0.838 517 V CB 1.290 33.122 31.823 0.016 0.000 0.999 517 V HN 0.806 nan 8.190 nan 0.000 0.447 518 D N 3.892 124.311 120.400 0.032 0.000 2.373 518 D HA 0.378 5.019 4.640 0.002 0.000 0.227 518 D C -0.049 176.266 176.300 0.026 0.000 1.091 518 D CA -0.280 53.734 54.000 0.023 0.000 0.840 518 D CB 1.170 41.985 40.800 0.025 0.000 1.060 518 D HN 0.561 nan 8.370 nan 0.000 0.502 519 c N 2.931 121.546 118.600 0.025 0.000 2.660 519 c HA 0.383 4.954 4.570 0.002 0.000 0.265 519 c C 0.804 174.928 174.090 0.057 0.000 1.573 519 c CA -0.712 55.643 56.329 0.042 0.000 1.751 519 c CB -1.469 41.075 42.510 0.056 0.000 3.033 519 c HN 0.461 nan 8.230 nan 0.000 0.511 520 S N 1.949 117.675 115.700 0.043 0.000 2.573 520 S HA 0.093 4.564 4.470 0.002 0.000 0.277 520 S C 0.432 175.063 174.600 0.051 0.000 1.346 520 S CA 0.344 58.573 58.200 0.049 0.000 1.034 520 S CB 0.007 63.228 63.200 0.035 0.000 0.879 520 S HN 0.822 nan 8.310 nan 0.000 0.528 521 N N 1.538 120.273 118.700 0.058 0.000 2.666 521 N HA -0.182 4.559 4.740 0.002 0.000 0.274 521 N C -0.141 175.391 175.510 0.037 0.000 1.043 521 N CA 0.477 53.555 53.050 0.047 0.000 0.782 521 N CB -0.552 37.957 38.487 0.036 0.000 0.912 521 N HN 0.536 nan 8.380 nan 0.000 0.556 522 Q N -0.237 119.586 119.800 0.038 0.000 2.073 522 Q HA 0.267 4.608 4.340 0.002 0.000 0.215 522 Q C -0.661 175.337 176.000 -0.003 0.000 0.776 522 Q CA -0.294 55.520 55.803 0.019 0.000 1.008 522 Q CB 0.634 29.387 28.738 0.024 0.000 1.196 522 Q HN 0.340 nan 8.270 nan 0.000 0.458 523 K N 0.095 120.494 120.400 -0.002 0.000 3.239 523 K HA -0.178 4.143 4.320 0.002 0.000 0.270 523 K C -1.158 175.390 176.600 -0.086 0.000 1.049 523 K CA 0.408 56.677 56.287 -0.030 0.000 0.769 523 K CB -1.433 31.053 32.500 -0.024 0.000 1.305 523 K HN 0.261 nan 8.250 nan 0.000 0.469 524 L N 0.030 121.172 121.223 -0.134 0.000 2.343 524 L HA 0.311 4.652 4.340 0.002 0.000 0.275 524 L C 1.356 177.829 176.870 -0.662 0.000 1.056 524 L CA -0.801 53.861 54.840 -0.297 0.000 0.804 524 L CB 1.220 43.152 42.059 -0.211 0.000 1.203 524 L HN 0.209 nan 8.230 nan 0.000 0.440 525 N N 0.879 119.217 118.700 -0.605 0.000 2.499 525 N HA 0.093 4.834 4.740 0.002 0.000 0.182 525 N C -0.384 174.714 175.510 -0.687 0.000 1.034 525 N CA 0.620 53.301 53.050 -0.615 0.000 0.882 525 N CB 0.649 38.975 38.487 -0.267 0.000 1.125 525 N HN 0.489 nan 8.380 nan 0.000 0.436 526 K N 0.496 120.667 120.400 -0.382 0.000 2.371 526 K HA 0.477 4.798 4.320 0.002 0.000 0.251 526 K C -0.425 176.263 176.600 0.147 0.000 0.934 526 K CA -0.480 55.804 56.287 -0.004 0.000 0.798 526 K CB 2.479 34.962 32.500 -0.028 0.000 1.204 526 K HN -0.085 nan 8.250 nan 0.000 0.427 527 I N 3.698 124.471 120.570 0.339 0.000 2.752 527 I HA 0.007 4.178 4.170 0.002 0.000 0.289 527 I C -1.740 174.418 176.117 0.068 0.000 1.197 527 I CA -1.386 60.065 61.300 0.252 0.000 1.432 527 I CB -0.170 37.918 38.000 0.146 0.000 1.359 527 I HN 0.322 nan 8.210 nan 0.000 0.571 528 P HA -0.024 nan 4.420 nan 0.000 0.269 528 P C 0.711 177.961 177.300 -0.084 0.000 1.211 528 P CA -0.178 62.912 63.100 -0.017 0.000 0.781 528 P CB 0.578 32.280 31.700 0.003 0.000 0.877 529 E N 0.597 120.717 120.200 -0.135 0.000 2.013 529 E HA -0.174 4.177 4.350 0.002 0.000 0.202 529 E C 0.317 176.666 176.600 -0.417 0.000 1.018 529 E CA 1.690 57.903 56.400 -0.313 0.000 0.834 529 E CB -0.320 29.170 29.700 -0.350 0.000 0.770 529 E HN 0.517 nan 8.360 nan 0.000 0.459 530 H N 0.195 119.238 119.070 -0.044 0.000 2.530 530 H HA 0.220 4.777 4.556 0.002 0.000 0.246 530 H C -0.129 175.153 175.328 -0.077 0.000 1.346 530 H CA -0.443 55.571 56.048 -0.057 0.000 1.424 530 H CB 0.067 29.804 29.762 -0.043 0.000 1.445 530 H HN 0.011 nan 8.280 nan 0.000 0.511 531 I N 4.048 124.612 120.570 -0.011 0.000 2.436 531 I HA 0.107 4.278 4.170 0.002 0.000 0.289 531 I C -1.998 174.044 176.117 -0.125 0.000 1.083 531 I CA -1.887 59.369 61.300 -0.073 0.000 1.372 531 I CB 0.110 38.055 38.000 -0.092 0.000 1.408 531 I HN 0.102 nan 8.210 nan 0.000 0.516 532 P HA 0.071 nan 4.420 nan 0.000 0.268 532 P C 0.686 177.745 177.300 -0.402 0.000 1.205 532 P CA -0.231 62.636 63.100 -0.388 0.000 0.771 532 P CB 0.694 31.927 31.700 -0.779 0.000 0.858 533 Q N 1.615 121.286 119.800 -0.216 0.000 2.291 533 Q HA -0.184 4.157 4.340 0.002 0.000 0.206 533 Q C 1.428 177.407 176.000 -0.034 0.000 0.976 533 Q CA 1.433 57.187 55.803 -0.083 0.000 0.875 533 Q CB -0.225 28.509 28.738 -0.006 0.000 0.927 533 Q HN 0.693 nan 8.270 nan 0.000 0.450 534 Y N -1.348 118.971 120.300 0.032 0.000 2.561 534 Y HA 0.130 4.681 4.550 0.002 0.000 0.291 534 Y C 1.013 176.934 175.900 0.035 0.000 1.141 534 Y CA 0.298 58.416 58.100 0.030 0.000 1.303 534 Y CB -0.406 38.068 38.460 0.022 0.000 1.015 534 Y HN -0.209 nan 8.280 nan 0.000 0.547 535 T N 0.481 114.990 114.554 -0.075 0.000 2.930 535 T HA 0.388 4.739 4.350 0.002 0.000 0.306 535 T C 0.955 175.728 174.700 0.121 0.000 1.045 535 T CA 0.289 62.415 62.100 0.044 0.000 1.134 535 T CB 1.334 70.120 68.868 -0.136 0.000 0.961 535 T HN 0.519 nan 8.240 nan 0.000 0.545 536 A N 3.363 126.267 122.820 0.140 0.000 2.211 536 A HA 0.396 4.717 4.320 0.002 0.000 0.208 536 A C 0.663 178.287 177.584 0.066 0.000 1.250 536 A CA -0.095 52.000 52.037 0.098 0.000 0.935 536 A CB 0.210 19.267 19.000 0.095 0.000 0.982 536 A HN 0.826 nan 8.150 nan 0.000 0.490 537 E N 0.146 120.384 120.200 0.063 0.000 2.265 537 E HA 0.499 4.850 4.350 0.002 0.000 0.262 537 E C -1.989 174.628 176.600 0.027 0.000 0.889 537 E CA -0.606 55.815 56.400 0.035 0.000 0.789 537 E CB 1.317 31.032 29.700 0.025 0.000 1.221 537 E HN 0.161 nan 8.360 nan 0.000 0.414 538 L N 4.670 125.901 121.223 0.013 0.000 2.282 538 L HA 0.498 4.838 4.340 0.002 0.000 0.288 538 L C -0.918 175.904 176.870 -0.080 0.000 1.033 538 L CA -0.251 54.583 54.840 -0.010 0.000 0.807 538 L CB 0.975 43.055 42.059 0.036 0.000 1.209 538 L HN 0.527 nan 8.230 nan 0.000 0.423 539 R N 6.231 126.687 120.500 -0.073 0.000 2.288 539 R HA 0.407 4.748 4.340 0.002 0.000 0.326 539 R C -0.299 175.936 176.300 -0.109 0.000 0.959 539 R CA -0.363 55.681 56.100 -0.093 0.000 0.834 539 R CB 1.054 31.334 30.300 -0.033 0.000 1.157 539 R HN 0.759 nan 8.270 nan 0.000 0.470 540 L N 2.494 123.583 121.223 -0.223 0.000 2.959 540 L HA 0.125 4.466 4.340 0.002 0.000 0.259 540 L C 0.219 177.089 176.870 0.000 0.000 1.185 540 L CA -0.335 54.414 54.840 -0.151 0.000 0.998 540 L CB 0.068 41.827 42.059 -0.500 0.000 1.337 540 L HN 0.576 nan 8.230 nan 0.000 0.555 541 N N -1.103 117.588 118.700 -0.015 0.000 2.371 541 N HA -0.028 4.713 4.740 0.002 0.000 0.243 541 N C 0.216 175.790 175.510 0.107 0.000 1.287 541 N CA -0.269 52.817 53.050 0.060 0.000 0.911 541 N CB 0.061 38.567 38.487 0.032 0.000 1.142 541 N HN 0.048 nan 8.380 nan 0.000 0.451 542 N N -0.609 118.162 118.700 0.119 0.000 2.740 542 N HA -0.199 4.542 4.740 0.002 0.000 0.248 542 N C -1.112 174.475 175.510 0.128 0.000 1.062 542 N CA 0.518 53.633 53.050 0.108 0.000 0.704 542 N CB -1.000 37.530 38.487 0.073 0.000 0.968 542 N HN 0.669 nan 8.380 nan 0.000 0.547 543 N N 0.690 119.508 118.700 0.197 0.000 3.100 543 N HA 0.265 5.006 4.740 0.002 0.000 0.344 543 N C -0.032 175.580 175.510 0.171 0.000 1.413 543 N CA -0.318 52.847 53.050 0.192 0.000 0.752 543 N CB 0.690 39.364 38.487 0.312 0.000 1.519 543 N HN 0.219 nan 8.380 nan 0.000 0.620 544 E N 0.637 120.883 120.200 0.078 0.000 3.588 544 E HA 0.276 4.627 4.350 0.002 0.000 0.213 544 E C -0.988 175.611 176.600 -0.002 0.000 1.168 544 E CA -0.377 56.055 56.400 0.053 0.000 1.254 544 E CB -0.472 29.231 29.700 0.004 0.000 1.302 544 E HN 0.250 nan 8.360 nan 0.000 0.429 545 F N 1.041 121.035 119.950 0.074 0.000 2.443 545 F HA 0.127 4.655 4.527 0.001 0.000 0.353 545 F C 1.550 177.364 175.800 0.023 0.000 1.101 545 F CA 0.396 58.432 58.000 0.061 0.000 1.226 545 F CB 1.538 40.604 39.000 0.110 0.000 1.140 545 F HN 0.126 nan 8.300 nan 0.000 0.557 546 T N 1.375 116.021 114.554 0.153 0.000 3.071 546 T HA 0.163 4.514 4.350 0.002 0.000 0.239 546 T C -0.165 174.569 174.700 0.056 0.000 0.997 546 T CA 0.191 62.338 62.100 0.078 0.000 1.134 546 T CB 0.416 69.301 68.868 0.028 0.000 0.928 546 T HN 0.326 nan 8.240 nan 0.000 0.453 547 V N 1.421 121.369 119.914 0.057 0.000 2.760 547 V HA 0.561 4.682 4.120 0.002 0.000 0.309 547 V C -1.773 174.318 176.094 -0.006 0.000 1.077 547 V CA -1.208 61.092 62.300 0.000 0.000 0.910 547 V CB 1.978 33.791 31.823 -0.018 0.000 1.008 547 V HN 0.324 nan 8.190 nan 0.000 0.424 548 L N 6.237 127.395 121.223 -0.108 0.000 2.268 548 L HA 0.505 4.846 4.340 0.002 0.000 0.289 548 L C 0.480 177.252 176.870 -0.164 0.000 1.064 548 L CA -0.007 54.717 54.840 -0.193 0.000 0.824 548 L CB 0.873 42.686 42.059 -0.410 0.000 1.202 548 L HN 0.712 nan 8.230 nan 0.000 0.433 549 E N 2.107 122.249 120.200 -0.097 0.000 2.314 549 E HA 0.415 4.766 4.350 0.002 0.000 0.262 549 E C -0.092 176.448 176.600 -0.101 0.000 1.093 549 E CA -0.793 55.557 56.400 -0.083 0.000 0.908 549 E CB 1.186 30.861 29.700 -0.041 0.000 1.091 549 E HN 0.644 nan 8.360 nan 0.000 0.425 550 A N 1.466 124.239 122.820 -0.078 0.000 2.515 550 A HA 0.033 4.354 4.320 0.002 0.000 0.263 550 A C 0.714 178.272 177.584 -0.042 0.000 1.096 550 A CA 0.486 52.487 52.037 -0.059 0.000 0.769 550 A CB 0.226 19.201 19.000 -0.041 0.000 1.040 550 A HN 0.624 nan 8.150 nan 0.000 0.505 551 T N 1.704 116.240 114.554 -0.030 0.000 3.098 551 T HA 0.380 4.731 4.350 0.002 0.000 0.246 551 T C 1.465 176.145 174.700 -0.034 0.000 0.983 551 T CA 1.510 63.584 62.100 -0.043 0.000 1.094 551 T CB -0.503 68.316 68.868 -0.081 0.000 1.035 551 T HN 2.176 nan 8.240 nan 0.000 0.456 552 G N 2.081 110.893 108.800 0.020 0.000 2.212 552 G HA2 -0.276 3.685 3.960 0.002 0.000 0.267 552 G HA3 -0.276 3.685 3.960 0.002 0.000 0.267 552 G C 0.899 175.784 174.900 -0.025 0.000 1.002 552 G CA 0.831 45.953 45.100 0.036 0.000 0.729 552 G HN 0.838 nan 8.290 nan 0.000 0.517 553 I N -4.113 116.361 120.570 -0.159 0.000 2.928 553 I HA 0.255 4.426 4.170 0.002 0.000 0.266 553 I C 2.107 178.076 176.117 -0.247 0.000 1.234 553 I CA 0.526 61.676 61.300 -0.250 0.000 1.483 553 I CB -0.330 37.445 38.000 -0.376 0.000 1.097 553 I HN 0.079 nan 8.210 nan 0.000 0.455 554 F N 1.866 121.847 119.950 0.053 0.000 2.661 554 F HA 0.104 4.632 4.527 0.002 0.000 0.298 554 F C 2.374 178.214 175.800 0.066 0.000 1.137 554 F CA 0.517 58.563 58.000 0.077 0.000 1.454 554 F CB -0.235 38.844 39.000 0.131 0.000 1.103 554 F HN -0.081 nan 8.300 nan 0.000 0.577 555 K N 0.792 121.300 120.400 0.180 0.000 2.103 555 K HA -0.159 4.162 4.320 0.002 0.000 0.207 555 K C 1.607 178.264 176.600 0.095 0.000 1.048 555 K CA 1.530 57.891 56.287 0.124 0.000 0.930 555 K CB -0.247 32.301 32.500 0.080 0.000 0.716 555 K HN 0.207 nan 8.250 nan 0.000 0.444 556 K N 1.109 121.552 120.400 0.070 0.000 3.010 556 K HA 0.277 4.598 4.320 0.002 0.000 0.211 556 K C -0.125 176.507 176.600 0.054 0.000 1.146 556 K CA -0.083 56.236 56.287 0.053 0.000 1.070 556 K CB -0.168 32.349 32.500 0.030 0.000 0.908 556 K HN 0.031 nan 8.250 nan 0.000 0.463 557 L N 1.075 122.356 121.223 0.097 0.000 2.556 557 L HA 0.280 4.621 4.340 0.002 0.000 0.243 557 L C -1.765 175.173 176.870 0.114 0.000 1.331 557 L CA -1.652 53.249 54.840 0.103 0.000 0.927 557 L CB 2.079 44.233 42.059 0.157 0.000 1.219 557 L HN 0.143 nan 8.230 nan 0.000 0.490 558 P HA -0.035 nan 4.420 nan 0.000 0.241 558 P C 0.967 178.310 177.300 0.073 0.000 1.191 558 P CA 0.546 63.693 63.100 0.078 0.000 0.771 558 P CB 0.661 32.400 31.700 0.064 0.000 0.929 559 Q N -0.668 119.180 119.800 0.080 0.000 2.354 559 Q HA 0.122 4.463 4.340 0.002 0.000 0.203 559 Q C 0.663 176.709 176.000 0.077 0.000 0.933 559 Q CA 0.043 55.895 55.803 0.081 0.000 0.901 559 Q CB -0.718 28.083 28.738 0.105 0.000 1.007 559 Q HN 0.155 nan 8.270 nan 0.000 0.495 560 L N 1.453 122.728 121.223 0.087 0.000 2.513 560 L HA -0.004 4.337 4.340 0.002 0.000 0.272 560 L C 0.448 177.348 176.870 0.049 0.000 1.187 560 L CA 0.790 55.680 54.840 0.084 0.000 0.895 560 L CB 0.477 42.616 42.059 0.134 0.000 1.147 560 L HN 0.064 nan 8.230 nan 0.000 0.483 561 R N 3.466 123.984 120.500 0.031 0.000 2.453 561 R HA 0.278 4.618 4.340 0.002 0.000 0.233 561 R C -0.130 176.160 176.300 -0.017 0.000 0.895 561 R CA 0.061 56.163 56.100 0.004 0.000 1.028 561 R CB 0.171 30.476 30.300 0.008 0.000 1.255 561 R HN 0.541 nan 8.270 nan 0.000 0.571 562 K N 0.816 121.210 120.400 -0.011 0.000 2.523 562 K HA 0.502 4.823 4.320 0.002 0.000 0.257 562 K C -1.493 175.090 176.600 -0.029 0.000 0.932 562 K CA -0.515 55.755 56.287 -0.028 0.000 0.812 562 K CB 1.883 34.371 32.500 -0.019 0.000 1.326 562 K HN -0.120 nan 8.250 nan 0.000 0.433 563 I N 2.693 123.234 120.570 -0.048 0.000 2.534 563 I HA 0.217 4.388 4.170 0.002 0.000 0.288 563 I C -0.908 175.141 176.117 -0.112 0.000 1.077 563 I CA -0.919 60.334 61.300 -0.079 0.000 1.051 563 I CB 2.026 40.006 38.000 -0.033 0.000 1.234 563 I HN 0.444 nan 8.210 nan 0.000 0.425 564 N N 5.776 124.352 118.700 -0.206 0.000 2.501 564 N HA 0.371 5.112 4.740 0.002 0.000 0.245 564 N C -0.517 174.839 175.510 -0.256 0.000 0.974 564 N CA -0.197 52.764 53.050 -0.148 0.000 0.941 564 N CB 0.556 38.996 38.487 -0.078 0.000 1.122 564 N HN 0.432 nan 8.380 nan 0.000 0.507 565 F N 0.538 120.489 119.950 0.000 0.000 2.641 565 F HA 0.281 4.809 4.527 0.001 0.000 0.302 565 F C 1.165 176.973 175.800 0.013 0.000 1.098 565 F CA -0.362 57.618 58.000 -0.033 0.000 1.318 565 F CB 0.425 39.399 39.000 -0.044 0.000 1.035 565 F HN 0.238 nan 8.300 nan 0.000 0.551 566 S N 1.093 116.888 115.700 0.158 0.000 2.559 566 S HA -0.108 4.363 4.470 0.002 0.000 0.282 566 S C 0.613 175.293 174.600 0.133 0.000 1.336 566 S CA 0.008 58.284 58.200 0.127 0.000 1.037 566 S CB -0.048 63.200 63.200 0.080 0.000 0.853 566 S HN 0.470 nan 8.310 nan 0.000 0.523 567 N N 1.945 120.716 118.700 0.118 0.000 2.714 567 N HA -0.186 4.555 4.740 0.002 0.000 0.253 567 N C -0.368 175.228 175.510 0.142 0.000 1.024 567 N CA 0.547 53.664 53.050 0.111 0.000 0.726 567 N CB -1.142 37.399 38.487 0.089 0.000 0.908 567 N HN 0.569 nan 8.380 nan 0.000 0.542 568 N N 0.831 119.633 118.700 0.169 0.000 2.867 568 N HA 0.359 5.100 4.740 0.002 0.000 0.326 568 N C 0.357 175.951 175.510 0.140 0.000 1.355 568 N CA -0.367 52.803 53.050 0.199 0.000 0.830 568 N CB 0.709 39.380 38.487 0.307 0.000 1.152 568 N HN 0.206 nan 8.380 nan 0.000 0.569 569 K N 0.849 121.332 120.400 0.138 0.000 3.029 569 K HA 0.471 4.792 4.320 0.002 0.000 0.169 569 K C -0.892 175.757 176.600 0.081 0.000 1.090 569 K CA -0.175 56.166 56.287 0.090 0.000 0.883 569 K CB -0.130 32.410 32.500 0.067 0.000 1.080 569 K HN 0.341 nan 8.250 nan 0.000 0.613 570 I N 2.638 123.252 120.570 0.073 0.000 2.322 570 I HA -0.006 4.165 4.170 0.002 0.000 0.292 570 I C 1.472 177.598 176.117 0.014 0.000 1.060 570 I CA -0.240 61.081 61.300 0.035 0.000 1.309 570 I CB 1.392 39.386 38.000 -0.010 0.000 1.415 570 I HN 0.569 nan 8.210 nan 0.000 0.492 571 T N 0.481 115.037 114.554 0.004 0.000 2.976 571 T HA 0.060 4.411 4.350 0.002 0.000 0.257 571 T C 0.447 175.131 174.700 -0.028 0.000 1.051 571 T CA 0.358 62.453 62.100 -0.008 0.000 1.141 571 T CB 0.156 69.019 68.868 -0.007 0.000 0.881 571 T HN 0.447 nan 8.240 nan 0.000 0.461 572 D N -0.401 119.973 120.400 -0.043 0.000 2.671 572 D HA 0.599 5.240 4.640 0.002 0.000 0.232 572 D C -1.477 174.763 176.300 -0.101 0.000 1.114 572 D CA -0.870 53.088 54.000 -0.069 0.000 0.858 572 D CB 1.897 42.659 40.800 -0.064 0.000 1.544 572 D HN 0.298 nan 8.370 nan 0.000 0.471 573 I N 2.018 122.510 120.570 -0.131 0.000 2.447 573 I HA 0.265 4.436 4.170 0.002 0.000 0.287 573 I C 0.332 176.348 176.117 -0.168 0.000 1.023 573 I CA -0.755 60.444 61.300 -0.169 0.000 1.083 573 I CB 1.832 39.724 38.000 -0.180 0.000 1.245 573 I HN 0.181 nan 8.210 nan 0.000 0.434 574 E N 4.513 124.620 120.200 -0.155 0.000 2.374 574 E HA 0.101 4.452 4.350 0.002 0.000 0.260 574 E C -0.231 176.292 176.600 -0.129 0.000 1.101 574 E CA -0.496 55.827 56.400 -0.127 0.000 0.907 574 E CB 1.131 30.769 29.700 -0.104 0.000 1.014 574 E HN 0.495 nan 8.360 nan 0.000 0.427 575 E N 0.490 120.626 120.200 -0.108 0.000 2.328 575 E HA 0.073 4.424 4.350 0.002 0.000 0.265 575 E C 0.213 176.784 176.600 -0.050 0.000 1.057 575 E CA 0.508 56.856 56.400 -0.087 0.000 0.916 575 E CB -0.070 29.579 29.700 -0.084 0.000 0.993 575 E HN 0.761 nan 8.360 nan 0.000 0.446 576 G N 3.082 111.872 108.800 -0.016 0.000 2.138 576 G HA2 -0.281 3.680 3.960 0.002 0.000 0.193 576 G HA3 -0.281 3.680 3.960 0.002 0.000 0.193 576 G C 0.729 175.614 174.900 -0.025 0.000 0.998 576 G CA 0.179 45.289 45.100 0.016 0.000 0.668 576 G HN 0.709 nan 8.290 nan 0.000 0.516 577 A N -0.738 121.995 122.820 -0.145 0.000 2.121 577 A HA 0.501 4.822 4.320 0.002 0.000 0.218 577 A C 1.258 178.559 177.584 -0.471 0.000 1.154 577 A CA 1.685 53.494 52.037 -0.380 0.000 0.679 577 A CB -0.280 18.327 19.000 -0.655 0.000 0.795 577 A HN 0.832 nan 8.150 nan 0.000 0.458 578 F N -0.265 119.751 119.950 0.111 0.000 2.814 578 F HA 0.262 4.790 4.527 0.002 0.000 0.326 578 F C 0.419 176.281 175.800 0.103 0.000 1.159 578 F CA -1.105 56.937 58.000 0.071 0.000 1.234 578 F CB 0.158 39.147 39.000 -0.019 0.000 1.016 578 F HN 0.197 nan 8.300 nan 0.000 0.510 579 E N 0.928 121.279 120.200 0.250 0.000 2.465 579 E HA 0.252 4.603 4.350 0.002 0.000 0.260 579 E C 1.348 178.075 176.600 0.211 0.000 0.980 579 E CA 1.050 57.562 56.400 0.186 0.000 0.927 579 E CB 0.494 30.269 29.700 0.125 0.000 0.934 579 E HN 0.635 nan 8.360 nan 0.000 0.459 580 G N 3.068 111.966 108.800 0.162 0.000 2.155 580 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 580 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 580 G C 0.462 175.461 174.900 0.164 0.000 0.983 580 G CA 0.331 45.518 45.100 0.145 0.000 0.676 580 G HN 0.774 nan 8.290 nan 0.000 0.528 581 A N 0.822 123.742 122.820 0.167 0.000 3.033 581 A HA 0.616 4.937 4.320 0.002 0.000 0.250 581 A C 1.912 179.525 177.584 0.048 0.000 1.633 581 A CA 1.308 53.408 52.037 0.104 0.000 1.290 581 A CB -0.629 18.361 19.000 -0.017 0.000 1.048 581 A HN 1.576 nan 8.150 nan 0.000 0.648 582 S N -1.254 114.485 115.700 0.064 0.000 2.547 582 S HA -0.032 4.439 4.470 0.002 0.000 0.235 582 S C 1.577 176.192 174.600 0.024 0.000 0.980 582 S CA 1.039 59.264 58.200 0.042 0.000 0.941 582 S CB -0.158 63.072 63.200 0.049 0.000 0.763 582 S HN 0.654 nan 8.310 nan 0.000 0.532 583 G N 1.243 110.059 108.800 0.026 0.000 2.545 583 G HA2 0.207 4.168 3.960 0.002 0.000 0.212 583 G HA3 0.207 4.168 3.960 0.002 0.000 0.212 583 G C 0.517 175.414 174.900 -0.006 0.000 1.144 583 G CA 0.381 45.492 45.100 0.019 0.000 0.813 583 G HN 0.682 nan 8.290 nan 0.000 0.531 584 V N 0.291 120.186 119.914 -0.033 0.000 2.637 584 V HA 0.292 4.413 4.120 0.002 0.000 0.296 584 V C 0.884 176.936 176.094 -0.071 0.000 1.046 584 V CA 0.237 62.500 62.300 -0.061 0.000 1.066 584 V CB 0.933 32.687 31.823 -0.116 0.000 0.968 584 V HN 0.313 nan 8.190 nan 0.000 0.483 585 N N 2.913 121.577 118.700 -0.061 0.000 2.305 585 N HA 0.091 4.832 4.740 0.002 0.000 0.179 585 N C 0.163 175.621 175.510 -0.086 0.000 1.019 585 N CA 0.882 53.894 53.050 -0.063 0.000 0.869 585 N CB 0.170 38.631 38.487 -0.044 0.000 1.000 585 N HN 0.963 nan 8.380 nan 0.000 0.431 586 E N 1.245 121.393 120.200 -0.086 0.000 2.275 586 E HA 0.343 4.694 4.350 0.002 0.000 0.270 586 E C -1.281 175.261 176.600 -0.096 0.000 0.882 586 E CA -0.814 55.530 56.400 -0.093 0.000 0.758 586 E CB 1.656 31.316 29.700 -0.066 0.000 1.195 586 E HN 0.186 nan 8.360 nan 0.000 0.419 587 I N 1.319 121.820 120.570 -0.114 0.000 2.474 587 I HA 0.495 4.666 4.170 0.002 0.000 0.294 587 I C -1.394 174.722 176.117 -0.002 0.000 1.005 587 I CA -1.203 60.060 61.300 -0.061 0.000 1.113 587 I CB 1.335 39.262 38.000 -0.122 0.000 1.289 587 I HN 0.523 nan 8.210 nan 0.000 0.436 588 L N 6.969 128.227 121.223 0.058 0.000 2.280 588 L HA 0.424 4.765 4.340 0.002 0.000 0.287 588 L C 0.147 177.113 176.870 0.160 0.000 1.023 588 L CA -0.430 54.455 54.840 0.076 0.000 0.819 588 L CB 1.701 43.791 42.059 0.052 0.000 1.212 588 L HN 0.771 nan 8.230 nan 0.000 0.420 589 L N 1.607 122.918 121.223 0.145 0.000 2.808 589 L HA 0.108 4.449 4.340 0.002 0.000 0.246 589 L C 1.271 178.221 176.870 0.133 0.000 1.153 589 L CA 0.045 54.986 54.840 0.169 0.000 0.956 589 L CB 0.773 42.935 42.059 0.170 0.000 1.270 589 L HN 0.699 nan 8.230 nan 0.000 0.528 590 T N -0.800 113.821 114.554 0.110 0.000 2.946 590 T HA -0.039 4.312 4.350 0.002 0.000 0.312 590 T C 0.794 175.552 174.700 0.098 0.000 1.066 590 T CA 0.394 62.552 62.100 0.096 0.000 1.138 590 T CB 0.310 69.225 68.868 0.079 0.000 1.014 590 T HN 0.315 nan 8.240 nan 0.000 0.544 591 S N 3.768 119.522 115.700 0.090 0.000 3.477 591 S HA -0.125 4.346 4.470 0.002 0.000 0.426 591 S C -0.041 174.610 174.600 0.086 0.000 0.874 591 S CA 0.412 58.661 58.200 0.083 0.000 1.341 591 S CB -1.570 61.677 63.200 0.079 0.000 0.917 591 S HN 0.883 nan 8.310 nan 0.000 0.607 592 N N 0.377 119.124 118.700 0.079 0.000 3.387 592 N HA 0.457 5.198 4.740 0.002 0.000 0.322 592 N C 0.096 175.639 175.510 0.055 0.000 1.588 592 N CA -0.831 52.263 53.050 0.074 0.000 0.778 592 N CB 0.929 39.464 38.487 0.079 0.000 1.883 592 N HN 0.283 nan 8.380 nan 0.000 0.628 593 R N 0.471 120.998 120.500 0.045 0.000 2.700 593 R HA 0.419 4.760 4.340 0.002 0.000 0.399 593 R C -0.442 175.870 176.300 0.021 0.000 1.115 593 R CA -0.243 55.874 56.100 0.030 0.000 1.058 593 R CB 0.070 30.385 30.300 0.026 0.000 1.389 593 R HN 0.308 nan 8.270 nan 0.000 0.582 594 L N 1.139 122.379 121.223 0.028 0.000 2.513 594 L HA 0.015 4.356 4.340 0.002 0.000 0.272 594 L C 1.412 178.293 176.870 0.017 0.000 1.187 594 L CA 0.451 55.305 54.840 0.022 0.000 0.895 594 L CB 0.668 42.754 42.059 0.046 0.000 1.147 594 L HN 0.262 nan 8.230 nan 0.000 0.483 595 E N 2.506 122.706 120.200 0.001 0.000 2.364 595 E HA 0.050 4.401 4.350 0.002 0.000 0.196 595 E C -0.105 176.489 176.600 -0.009 0.000 0.990 595 E CA 0.164 56.560 56.400 -0.006 0.000 0.886 595 E CB 0.536 30.227 29.700 -0.015 0.000 0.866 595 E HN 0.821 nan 8.360 nan 0.000 0.493 596 N N -1.750 116.942 118.700 -0.013 0.000 3.179 596 N HA 0.232 4.973 4.740 0.002 0.000 0.250 596 N C -1.215 174.275 175.510 -0.033 0.000 1.507 596 N CA -0.720 52.317 53.050 -0.021 0.000 0.883 596 N CB 1.573 40.035 38.487 -0.041 0.000 1.435 596 N HN -0.211 nan 8.380 nan 0.000 0.532 597 V N -0.399 119.473 119.914 -0.069 0.000 2.960 597 V HA 0.597 4.718 4.120 0.002 0.000 0.315 597 V C -0.811 175.194 176.094 -0.149 0.000 1.087 597 V CA -0.549 61.692 62.300 -0.099 0.000 0.982 597 V CB 1.558 33.298 31.823 -0.139 0.000 1.039 597 V HN 0.725 nan 8.190 nan 0.000 0.437 598 Q N -0.560 119.149 119.800 -0.153 0.000 2.320 598 Q HA 0.325 4.666 4.340 0.002 0.000 0.272 598 Q C 0.378 176.311 176.000 -0.111 0.000 1.023 598 Q CA -0.656 55.074 55.803 -0.122 0.000 0.855 598 Q CB 1.948 30.583 28.738 -0.171 0.000 1.367 598 Q HN 1.021 nan 8.270 nan 0.000 0.406 599 H N 0.692 119.753 119.070 -0.014 0.000 2.390 599 H HA -0.161 4.396 4.556 0.002 0.000 0.298 599 H C 1.924 177.275 175.328 0.038 0.000 1.106 599 H CA 1.899 58.020 56.048 0.121 0.000 1.297 599 H CB -0.100 29.727 29.762 0.109 0.000 1.375 599 H HN 0.658 nan 8.280 nan 0.000 0.509 600 K N 1.376 121.385 120.400 -0.651 0.000 2.207 600 K HA -0.240 4.081 4.320 0.002 0.000 0.208 600 K C 2.139 178.584 176.600 -0.258 0.000 1.046 600 K CA 2.232 58.273 56.287 -0.411 0.000 0.929 600 K CB -1.195 31.062 32.500 -0.406 0.000 0.720 600 K HN 0.634 nan 8.250 nan 0.000 0.463 601 M N -1.416 117.939 119.600 -0.409 0.000 2.229 601 M HA 0.092 4.573 4.480 0.002 0.000 0.264 601 M C 1.033 177.083 176.300 -0.417 0.000 1.063 601 M CA 1.448 56.410 55.300 -0.564 0.000 1.114 601 M CB 0.123 32.108 32.600 -1.026 0.000 1.387 601 M HN 0.454 nan 8.290 nan 0.000 0.420 602 F N 0.089 120.101 119.950 0.104 0.000 2.647 602 F HA 0.248 4.776 4.527 0.002 0.000 0.300 602 F C 1.128 176.980 175.800 0.087 0.000 1.106 602 F CA -0.667 57.386 58.000 0.088 0.000 1.313 602 F CB -0.628 38.393 39.000 0.036 0.000 1.007 602 F HN -0.181 nan 8.300 nan 0.000 0.536 603 K N 1.067 121.583 120.400 0.195 0.000 2.484 603 K HA 0.446 4.767 4.320 0.002 0.000 0.280 603 K C 1.252 177.959 176.600 0.177 0.000 1.013 603 K CA 0.515 56.896 56.287 0.157 0.000 1.029 603 K CB -0.616 31.939 32.500 0.092 0.000 0.902 603 K HN 0.720 nan 8.250 nan 0.000 0.481 604 G N 0.527 109.414 108.800 0.145 0.000 2.284 604 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 604 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 604 G C 0.333 175.290 174.900 0.094 0.000 1.009 604 G CA 0.048 45.229 45.100 0.135 0.000 0.625 604 G HN 0.821 nan 8.290 nan 0.000 0.501 605 L N 1.857 123.123 121.223 0.071 0.000 2.395 605 L HA 0.367 4.708 4.340 0.002 0.000 0.268 605 L C 1.390 178.261 176.870 0.001 0.000 1.223 605 L CA -0.545 54.285 54.840 -0.016 0.000 1.093 605 L CB 0.713 42.706 42.059 -0.110 0.000 1.349 605 L HN 0.026 nan 8.230 nan 0.000 0.427 606 E N 0.203 120.411 120.200 0.014 0.000 2.358 606 E HA -0.031 4.320 4.350 0.002 0.000 0.195 606 E C 1.276 177.879 176.600 0.005 0.000 1.010 606 E CA 0.578 56.991 56.400 0.022 0.000 0.856 606 E CB 0.450 30.171 29.700 0.034 0.000 0.795 606 E HN 0.471 nan 8.360 nan 0.000 0.504 607 S N -0.043 115.648 115.700 -0.015 0.000 2.666 607 S HA 0.140 4.611 4.470 0.002 0.000 0.239 607 S C 0.427 174.999 174.600 -0.047 0.000 1.031 607 S CA -0.536 57.651 58.200 -0.022 0.000 1.015 607 S CB 0.585 63.776 63.200 -0.015 0.000 0.981 607 S HN 0.105 nan 8.310 nan 0.000 0.547 608 L N 2.955 124.133 121.223 -0.074 0.000 2.737 608 L HA -0.036 4.305 4.340 0.002 0.000 0.279 608 L C 0.841 177.650 176.870 -0.100 0.000 1.200 608 L CA 0.860 55.631 54.840 -0.114 0.000 0.952 608 L CB 0.421 42.378 42.059 -0.170 0.000 1.240 608 L HN -0.056 nan 8.230 nan 0.000 0.486 609 K N 1.704 122.049 120.400 -0.092 0.000 2.334 609 K HA 0.228 4.549 4.320 0.002 0.000 0.195 609 K C -0.202 176.338 176.600 -0.100 0.000 1.045 609 K CA 0.483 56.722 56.287 -0.081 0.000 1.004 609 K CB 0.575 33.040 32.500 -0.059 0.000 0.837 609 K HN 0.707 nan 8.250 nan 0.000 0.510 610 T N 0.563 115.047 114.554 -0.117 0.000 2.991 610 T HA 0.412 4.763 4.350 0.002 0.000 0.303 610 T C -1.946 172.666 174.700 -0.148 0.000 1.015 610 T CA -0.649 61.380 62.100 -0.118 0.000 1.007 610 T CB 1.591 70.407 68.868 -0.086 0.000 1.034 610 T HN -0.143 nan 8.240 nan 0.000 0.446 611 L N 4.189 125.312 121.223 -0.167 0.000 2.377 611 L HA 0.714 5.055 4.340 0.002 0.000 0.270 611 L C -1.118 175.686 176.870 -0.109 0.000 0.991 611 L CA -0.785 53.945 54.840 -0.184 0.000 0.851 611 L CB 1.297 43.171 42.059 -0.309 0.000 1.218 611 L HN 0.619 nan 8.230 nan 0.000 0.420 612 M N 5.389 124.960 119.600 -0.050 0.000 2.077 612 M HA 0.372 4.853 4.480 0.002 0.000 0.348 612 M C -0.051 176.275 176.300 0.044 0.000 1.252 612 M CA 0.412 55.710 55.300 -0.003 0.000 1.096 612 M CB 0.588 33.194 32.600 0.010 0.000 1.568 612 M HN 0.607 nan 8.290 nan 0.000 0.456 613 L N 2.854 124.114 121.223 0.062 0.000 3.014 613 L HA 0.345 4.686 4.340 0.002 0.000 0.263 613 L C 0.695 177.632 176.870 0.112 0.000 1.207 613 L CA -0.260 54.647 54.840 0.113 0.000 1.017 613 L CB -0.065 42.091 42.059 0.163 0.000 1.360 613 L HN 0.590 nan 8.230 nan 0.000 0.560 614 R N 0.544 121.108 120.500 0.106 0.000 2.585 614 R HA -0.022 4.319 4.340 0.002 0.000 0.275 614 R C 0.407 176.780 176.300 0.121 0.000 1.018 614 R CA 0.727 56.911 56.100 0.139 0.000 1.072 614 R CB 0.434 30.823 30.300 0.149 0.000 0.953 614 R HN 0.223 nan 8.270 nan 0.000 0.419 615 S N 1.594 117.359 115.700 0.109 0.000 3.698 615 S HA -0.150 4.321 4.470 0.002 0.000 0.338 615 S C -0.208 174.426 174.600 0.057 0.000 1.089 615 S CA 0.904 59.147 58.200 0.073 0.000 0.991 615 S CB -1.184 62.074 63.200 0.097 0.000 0.909 615 S HN 0.818 nan 8.310 nan 0.000 0.485 616 N N 0.443 119.174 118.700 0.052 0.000 2.786 616 N HA 0.417 5.158 4.740 0.002 0.000 0.315 616 N C 0.828 176.350 175.510 0.021 0.000 1.359 616 N CA -0.615 52.464 53.050 0.047 0.000 0.846 616 N CB 0.441 38.968 38.487 0.067 0.000 1.117 616 N HN 0.216 nan 8.380 nan 0.000 0.541 617 R N 0.140 120.651 120.500 0.018 0.000 2.659 617 R HA 0.410 4.751 4.340 0.002 0.000 0.418 617 R C -0.437 175.861 176.300 -0.005 0.000 1.076 617 R CA -0.275 55.824 56.100 -0.002 0.000 1.093 617 R CB 0.103 30.402 30.300 -0.002 0.000 1.400 617 R HN 0.435 nan 8.270 nan 0.000 0.583 618 I N 1.792 122.369 120.570 0.011 0.000 2.742 618 I HA -0.130 4.041 4.170 0.002 0.000 0.287 618 I C 1.746 177.858 176.117 -0.009 0.000 1.186 618 I CA 0.727 62.037 61.300 0.017 0.000 1.417 618 I CB 1.149 39.185 38.000 0.059 0.000 1.377 618 I HN 0.276 nan 8.210 nan 0.000 0.556 619 T N 1.644 116.190 114.554 -0.014 0.000 3.067 619 T HA 0.106 4.457 4.350 0.002 0.000 0.257 619 T C 0.401 175.091 174.700 -0.018 0.000 1.105 619 T CA 0.188 62.271 62.100 -0.028 0.000 1.104 619 T CB -0.220 68.631 68.868 -0.028 0.000 0.925 619 T HN 0.773 nan 8.240 nan 0.000 0.498 620 C N -0.723 118.580 119.300 0.005 0.000 3.292 620 C HA 0.775 5.236 4.460 0.002 0.000 0.338 620 C C -1.208 173.811 174.990 0.047 0.000 1.323 620 C CA -1.240 57.797 59.018 0.032 0.000 1.232 620 C CB 1.250 28.997 27.740 0.011 0.000 1.517 620 C HN 0.141 nan 8.230 nan 0.000 0.470 621 V N 2.211 122.174 119.914 0.082 0.000 2.459 621 V HA 0.770 4.891 4.120 0.002 0.000 0.295 621 V C 1.069 177.144 176.094 -0.032 0.000 1.029 621 V CA 0.792 63.126 62.300 0.057 0.000 0.874 621 V CB 1.584 33.530 31.823 0.205 0.000 0.985 621 V HN 1.386 nan 8.190 nan 0.000 0.438 622 G N 2.291 111.028 108.800 -0.105 0.000 2.476 622 G HA2 0.169 4.130 3.960 0.002 0.000 0.286 622 G HA3 0.169 4.130 3.960 0.002 0.000 0.286 622 G C 0.966 175.773 174.900 -0.155 0.000 1.177 622 G CA -0.223 44.806 45.100 -0.117 0.000 0.870 622 G HN 0.772 nan 8.290 nan 0.000 0.528 623 N N 0.149 118.759 118.700 -0.150 0.000 2.430 623 N HA -0.132 4.609 4.740 0.002 0.000 0.186 623 N C -0.025 175.388 175.510 -0.163 0.000 1.032 623 N CA 1.631 54.568 53.050 -0.188 0.000 0.893 623 N CB 0.062 38.444 38.487 -0.175 0.000 0.957 623 N HN 0.506 nan 8.380 nan 0.000 0.442 624 D N -1.887 118.435 120.400 -0.129 0.000 3.100 624 D HA 0.200 4.841 4.640 0.002 0.000 0.350 624 D C -0.152 176.099 176.300 -0.081 0.000 1.310 624 D CA -0.528 53.403 54.000 -0.115 0.000 0.741 624 D CB 0.040 40.747 40.800 -0.155 0.000 1.248 624 D HN -0.154 nan 8.370 nan 0.000 0.527 625 S N -0.624 114.959 115.700 -0.193 0.000 2.428 625 S HA 0.095 4.566 4.470 0.002 0.000 0.230 625 S C 0.560 174.876 174.600 -0.473 0.000 1.014 625 S CA 0.557 58.517 58.200 -0.401 0.000 0.957 625 S CB -0.167 62.594 63.200 -0.731 0.000 0.784 625 S HN 0.453 nan 8.310 nan 0.000 0.499 626 F N 0.303 120.338 119.950 0.141 0.000 2.735 626 F HA 0.442 4.970 4.527 0.002 0.000 0.308 626 F C 0.459 176.305 175.800 0.077 0.000 1.112 626 F CA -0.599 57.489 58.000 0.146 0.000 1.235 626 F CB 0.289 39.368 39.000 0.132 0.000 1.027 626 F HN -0.005 nan 8.300 nan 0.000 0.528 627 I N 1.192 121.829 120.570 0.112 0.000 2.880 627 I HA -0.053 4.118 4.170 0.002 0.000 0.296 627 I C 1.523 177.677 176.117 0.062 0.000 1.220 627 I CA 1.646 62.925 61.300 -0.034 0.000 1.435 627 I CB 0.388 38.181 38.000 -0.345 0.000 1.339 627 I HN 0.577 nan 8.210 nan 0.000 0.583 628 G N 5.537 114.356 108.800 0.033 0.000 2.179 628 G HA2 -0.272 3.689 3.960 0.002 0.000 0.260 628 G HA3 -0.272 3.689 3.960 0.002 0.000 0.260 628 G C 0.372 175.320 174.900 0.080 0.000 0.977 628 G CA -0.139 45.004 45.100 0.071 0.000 0.641 628 G HN 0.529 nan 8.290 nan 0.000 0.533 629 L N 2.655 123.922 121.223 0.073 0.000 2.796 629 L HA 0.262 4.603 4.340 0.002 0.000 0.235 629 L C 1.983 178.849 176.870 -0.007 0.000 1.344 629 L CA 0.372 55.224 54.840 0.020 0.000 1.245 629 L CB 0.229 42.278 42.059 -0.017 0.000 1.556 629 L HN 0.341 nan 8.230 nan 0.000 0.423 630 S N -2.701 113.006 115.700 0.012 0.000 2.507 630 S HA -0.088 4.383 4.470 0.002 0.000 0.235 630 S C 1.710 176.331 174.600 0.036 0.000 0.988 630 S CA 0.581 58.797 58.200 0.027 0.000 0.944 630 S CB 0.156 63.411 63.200 0.092 0.000 0.762 630 S HN 0.448 nan 8.310 nan 0.000 0.526 631 S N 0.591 116.295 115.700 0.007 0.000 2.511 631 S HA 0.253 4.724 4.470 0.002 0.000 0.214 631 S C 0.660 175.240 174.600 -0.033 0.000 0.997 631 S CA 0.008 58.206 58.200 -0.003 0.000 0.908 631 S CB 0.234 63.429 63.200 -0.007 0.000 0.803 631 S HN 0.572 nan 8.310 nan 0.000 0.504 632 V N 4.055 123.931 119.914 -0.063 0.000 2.585 632 V HA 0.260 4.381 4.120 0.002 0.000 0.296 632 V C 0.855 176.902 176.094 -0.078 0.000 1.035 632 V CA 0.004 62.246 62.300 -0.095 0.000 1.084 632 V CB 0.876 32.603 31.823 -0.159 0.000 0.953 632 V HN 0.533 nan 8.190 nan 0.000 0.483 633 R N 4.663 125.118 120.500 -0.075 0.000 2.404 633 R HA 0.460 4.801 4.340 0.002 0.000 0.237 633 R C -0.022 176.231 176.300 -0.079 0.000 0.907 633 R CA -0.259 55.803 56.100 -0.062 0.000 1.063 633 R CB 0.374 30.648 30.300 -0.044 0.000 1.134 633 R HN 0.607 nan 8.270 nan 0.000 0.529 634 L N 1.793 122.955 121.223 -0.101 0.000 2.491 634 L HA 0.458 4.799 4.340 0.002 0.000 0.267 634 L C -2.025 174.761 176.870 -0.140 0.000 0.971 634 L CA -1.340 53.437 54.840 -0.106 0.000 0.857 634 L CB 2.143 44.153 42.059 -0.082 0.000 1.226 634 L HN 0.093 nan 8.230 nan 0.000 0.408 635 L N 4.093 125.215 121.223 -0.169 0.000 2.372 635 L HA 0.554 4.895 4.340 0.002 0.000 0.274 635 L C -0.853 175.929 176.870 -0.147 0.000 0.988 635 L CA 0.184 54.895 54.840 -0.216 0.000 0.833 635 L CB 1.917 43.750 42.059 -0.377 0.000 1.236 635 L HN 0.501 nan 8.230 nan 0.000 0.410 636 S N 5.096 120.748 115.700 -0.080 0.000 2.429 636 S HA 0.574 5.045 4.470 0.002 0.000 0.302 636 S C 0.365 174.992 174.600 0.046 0.000 1.115 636 S CA -0.503 57.696 58.200 -0.002 0.000 1.095 636 S CB 0.458 63.670 63.200 0.020 0.000 0.987 636 S HN 0.747 nan 8.310 nan 0.000 0.474 637 L N 4.749 126.022 121.223 0.084 0.000 3.014 637 L HA 0.318 4.659 4.340 0.002 0.000 0.263 637 L C -0.139 176.800 176.870 0.114 0.000 1.207 637 L CA -0.405 54.503 54.840 0.113 0.000 1.017 637 L CB -0.074 42.067 42.059 0.138 0.000 1.360 637 L HN 0.690 nan 8.230 nan 0.000 0.560 638 Y N 1.929 122.246 120.300 0.027 0.000 2.811 638 Y HA -0.119 4.432 4.550 0.001 0.000 0.334 638 Y C 1.014 176.922 175.900 0.014 0.000 1.247 638 Y CA 0.629 58.742 58.100 0.022 0.000 1.526 638 Y CB 0.255 38.725 38.460 0.016 0.000 1.284 638 Y HN 0.307 nan 8.280 nan 0.000 0.586 639 D N 2.819 122.781 120.400 -0.730 0.000 2.699 639 D HA -0.272 4.369 4.640 0.002 0.000 0.239 639 D C -0.614 175.562 176.300 -0.206 0.000 1.136 639 D CA 1.111 54.793 54.000 -0.529 0.000 0.668 639 D CB -1.097 39.483 40.800 -0.366 0.000 1.060 639 D HN 0.762 nan 8.370 nan 0.000 0.429 640 N N -0.400 118.193 118.700 -0.178 0.000 2.868 640 N HA 0.368 5.109 4.740 0.002 0.000 0.301 640 N C 0.308 175.734 175.510 -0.141 0.000 1.364 640 N CA -0.259 52.727 53.050 -0.106 0.000 0.767 640 N CB 0.262 38.721 38.487 -0.047 0.000 1.120 640 N HN 0.132 nan 8.380 nan 0.000 0.470 641 Q N 0.665 120.386 119.800 -0.131 0.000 2.063 641 Q HA 0.423 4.764 4.340 0.002 0.000 0.258 641 Q C -1.380 174.529 176.000 -0.151 0.000 0.855 641 Q CA -0.072 55.653 55.803 -0.131 0.000 1.057 641 Q CB -0.042 28.649 28.738 -0.078 0.000 1.267 641 Q HN 0.408 nan 8.270 nan 0.000 0.419 642 I N -0.007 120.421 120.570 -0.235 0.000 2.474 642 I HA 0.175 4.346 4.170 0.002 0.000 0.287 642 I C 0.957 176.905 176.117 -0.282 0.000 1.048 642 I CA 0.220 61.387 61.300 -0.221 0.000 1.383 642 I CB 1.601 39.475 38.000 -0.210 0.000 1.412 642 I HN 0.151 nan 8.210 nan 0.000 0.531 643 T N 2.610 117.115 114.554 -0.081 0.000 3.114 643 T HA 0.105 4.456 4.350 0.002 0.000 0.240 643 T C 0.536 175.332 174.700 0.162 0.000 0.983 643 T CA 0.607 62.708 62.100 0.002 0.000 1.151 643 T CB 0.447 69.308 68.868 -0.011 0.000 0.974 643 T HN 0.819 nan 8.240 nan 0.000 0.442 644 T N -0.506 114.145 114.554 0.161 0.000 2.831 644 T HA 0.768 5.119 4.350 0.002 0.000 0.287 644 T C -1.345 173.505 174.700 0.250 0.000 1.070 644 T CA -0.717 61.527 62.100 0.241 0.000 1.010 644 T CB 1.948 70.920 68.868 0.174 0.000 1.264 644 T HN -0.090 nan 8.240 nan 0.000 0.532 645 V N 0.790 120.872 119.914 0.279 0.000 2.569 645 V HA 0.715 4.836 4.120 0.002 0.000 0.301 645 V C 0.442 176.737 176.094 0.335 0.000 1.044 645 V CA -1.094 61.363 62.300 0.261 0.000 0.874 645 V CB 1.221 33.206 31.823 0.271 0.000 1.002 645 V HN 1.388 nan 8.190 nan 0.000 0.424 646 A N 6.728 129.602 122.820 0.090 0.000 2.483 646 A HA 0.588 4.909 4.320 0.002 0.000 0.238 646 A C -2.405 174.899 177.584 -0.466 0.000 1.070 646 A CA -0.958 51.026 52.037 -0.087 0.000 0.770 646 A CB -0.246 18.665 19.000 -0.148 0.000 1.008 646 A HN 0.645 nan 8.150 nan 0.000 0.497 647 P HA 0.155 nan 4.420 nan 0.000 0.260 647 P C 0.947 177.539 177.300 -1.180 0.000 1.172 647 P CA 2.172 64.134 63.100 -1.897 0.000 0.760 647 P CB 0.363 31.385 31.700 -1.130 0.000 0.773 648 G N 3.340 111.386 108.800 -1.257 0.000 2.179 648 G HA2 -0.304 3.657 3.960 0.002 0.000 0.257 648 G HA3 -0.304 3.657 3.960 0.002 0.000 0.257 648 G C 1.088 175.699 174.900 -0.482 0.000 1.010 648 G CA 0.252 44.995 45.100 -0.594 0.000 0.736 648 G HN 0.677 nan 8.290 nan 0.000 0.513 649 A N -1.042 121.375 122.820 -0.673 0.000 2.125 649 A HA 0.409 4.730 4.320 0.002 0.000 0.219 649 A C 1.776 179.074 177.584 -0.476 0.000 1.156 649 A CA 1.816 53.487 52.037 -0.609 0.000 0.671 649 A CB -0.306 18.223 19.000 -0.784 0.000 0.794 649 A HN 0.827 nan 8.150 nan 0.000 0.459 650 F N -1.647 118.232 119.950 -0.119 0.000 2.727 650 F HA 0.091 4.619 4.527 0.002 0.000 0.302 650 F C 1.449 177.258 175.800 0.014 0.000 1.107 650 F CA -0.309 57.654 58.000 -0.062 0.000 1.277 650 F CB 0.214 39.092 39.000 -0.202 0.000 1.079 650 F HN 0.028 nan 8.300 nan 0.000 0.594 651 D N 0.607 121.074 120.400 0.112 0.000 2.220 651 D HA -0.237 4.404 4.640 0.002 0.000 0.198 651 D C 2.390 178.696 176.300 0.010 0.000 1.001 651 D CA 2.147 56.230 54.000 0.139 0.000 0.875 651 D CB -0.678 40.162 40.800 0.066 0.000 0.921 651 D HN 0.236 nan 8.370 nan 0.000 0.454 652 T N -0.101 114.413 114.554 -0.066 0.000 2.684 652 T HA -0.141 4.210 4.350 0.002 0.000 0.267 652 T C 1.174 175.619 174.700 -0.424 0.000 1.036 652 T CA 0.477 62.439 62.100 -0.231 0.000 1.148 652 T CB -0.402 68.412 68.868 -0.090 0.000 0.863 652 T HN 0.143 nan 8.240 nan 0.000 0.436 653 L N 2.163 123.306 121.223 -0.133 0.000 2.449 653 L HA 0.153 4.494 4.340 0.002 0.000 0.266 653 L C 1.117 177.965 176.870 -0.037 0.000 1.321 653 L CA 0.010 54.806 54.840 -0.074 0.000 1.194 653 L CB -0.644 41.424 42.059 0.015 0.000 1.384 653 L HN 0.444 nan 8.230 nan 0.000 0.438 654 H N -0.672 118.438 119.070 0.067 0.000 2.521 654 H HA -0.060 4.497 4.556 0.002 0.000 0.286 654 H C 1.887 177.237 175.328 0.037 0.000 1.034 654 H CA 0.776 56.859 56.048 0.058 0.000 1.278 654 H CB 0.457 30.245 29.762 0.043 0.000 1.386 654 H HN 0.511 nan 8.280 nan 0.000 0.567 655 S N 0.296 116.062 115.700 0.110 0.000 2.540 655 S HA 0.073 4.544 4.470 0.002 0.000 0.218 655 S C 0.269 174.880 174.600 0.019 0.000 0.977 655 S CA -0.379 57.855 58.200 0.055 0.000 0.918 655 S CB 0.099 63.317 63.200 0.030 0.000 0.806 655 S HN 0.126 nan 8.310 nan 0.000 0.496 656 L N 3.237 124.473 121.223 0.021 0.000 2.584 656 L HA 0.109 4.450 4.340 0.002 0.000 0.272 656 L C 0.989 177.850 176.870 -0.014 0.000 1.195 656 L CA 0.632 55.467 54.840 -0.010 0.000 0.920 656 L CB 0.495 42.560 42.059 0.011 0.000 1.173 656 L HN 0.161 nan 8.230 nan 0.000 0.489 657 S N 0.688 116.364 115.700 -0.039 0.000 2.631 657 S HA 0.257 4.728 4.470 0.002 0.000 0.246 657 S C 0.449 175.016 174.600 -0.056 0.000 1.068 657 S CA 0.039 58.213 58.200 -0.044 0.000 0.995 657 S CB 0.302 63.479 63.200 -0.038 0.000 0.944 657 S HN 0.577 nan 8.310 nan 0.000 0.529 658 T N 3.033 117.548 114.554 -0.064 0.000 2.930 658 T HA 0.621 4.972 4.350 0.002 0.000 0.313 658 T C -1.644 173.007 174.700 -0.083 0.000 1.019 658 T CA -0.310 61.751 62.100 -0.065 0.000 1.004 658 T CB 1.537 70.370 68.868 -0.059 0.000 0.987 658 T HN 0.283 nan 8.240 nan 0.000 0.456 659 L N 4.030 125.204 121.223 -0.081 0.000 2.316 659 L HA 0.630 4.971 4.340 0.002 0.000 0.280 659 L C -0.558 176.283 176.870 -0.048 0.000 1.006 659 L CA -0.542 54.230 54.840 -0.114 0.000 0.836 659 L CB 1.227 43.174 42.059 -0.187 0.000 1.221 659 L HN 0.392 nan 8.230 nan 0.000 0.418 660 N N 5.135 123.825 118.700 -0.017 0.000 2.469 660 N HA 0.229 4.970 4.740 0.002 0.000 0.239 660 N C 0.347 175.930 175.510 0.123 0.000 1.053 660 N CA -0.068 53.019 53.050 0.061 0.000 0.937 660 N CB 0.693 39.226 38.487 0.077 0.000 1.163 660 N HN 0.831 nan 8.380 nan 0.000 0.509 661 L N 2.712 124.026 121.223 0.153 0.000 2.509 661 L HA 0.192 4.533 4.340 0.002 0.000 0.222 661 L C 0.794 177.826 176.870 0.270 0.000 1.123 661 L CA 0.018 55.009 54.840 0.251 0.000 0.856 661 L CB -0.047 42.210 42.059 0.330 0.000 0.985 661 L HN 0.390 nan 8.230 nan 0.000 0.456 662 L N 0.592 121.969 121.223 0.256 0.000 2.499 662 L HA 0.073 4.414 4.340 0.002 0.000 0.281 662 L C 1.187 178.035 176.870 -0.037 0.000 1.234 662 L CA 0.429 55.403 54.840 0.223 0.000 0.839 662 L CB 0.051 42.315 42.059 0.341 0.000 1.104 662 L HN 0.256 nan 8.230 nan 0.000 0.500 663 A N 1.991 124.739 122.820 -0.120 0.000 2.876 663 A HA -0.176 4.145 4.320 0.002 0.000 0.287 663 A C -0.115 177.268 177.584 -0.335 0.000 1.455 663 A CA 0.321 52.160 52.037 -0.331 0.000 0.744 663 A CB -2.279 16.265 19.000 -0.760 0.000 1.041 663 A HN 0.826 nan 8.150 nan 0.000 0.500 664 N N 0.101 118.627 118.700 -0.289 0.000 2.240 664 N HA 0.537 5.278 4.740 0.002 0.000 0.302 664 N C -3.018 172.246 175.510 -0.410 0.000 1.106 664 N CA -1.472 51.311 53.050 -0.446 0.000 0.778 664 N CB 2.289 40.313 38.487 -0.771 0.000 1.431 664 N HN 0.146 nan 8.380 nan 0.000 0.479 665 P HA 0.182 nan 4.420 nan 0.000 0.220 665 P C -0.532 176.700 177.300 -0.113 0.000 1.806 665 P CA -0.144 62.861 63.100 -0.158 0.000 0.976 665 P CB -0.974 30.660 31.700 -0.110 0.000 1.952 666 F N 1.421 121.375 119.950 0.006 0.000 2.608 666 F HA 0.008 4.536 4.527 0.001 0.000 0.380 666 F C 1.522 177.337 175.800 0.024 0.000 1.083 666 F CA 0.048 58.062 58.000 0.023 0.000 1.266 666 F CB 0.224 39.242 39.000 0.029 0.000 1.076 666 F HN 0.120 nan 8.300 nan 0.000 0.574 667 N N 3.902 122.751 118.700 0.247 0.000 2.437 667 N HA 0.113 4.854 4.740 0.002 0.000 0.243 667 N C -0.986 174.645 175.510 0.201 0.000 1.041 667 N CA -0.397 52.753 53.050 0.166 0.000 0.940 667 N CB 0.698 39.262 38.487 0.129 0.000 1.133 667 N HN 0.555 nan 8.380 nan 0.000 0.506 668 c N 4.487 123.171 118.600 0.141 0.000 3.247 668 c HA 0.144 4.715 4.570 0.002 0.000 0.573 668 c C 0.810 175.051 174.090 0.253 0.000 1.106 668 c CA -0.991 55.462 56.329 0.206 0.000 1.209 668 c CB -2.610 39.867 42.510 -0.056 0.000 1.460 668 c HN 0.635 nan 8.230 nan 0.000 0.634 669 N N 0.181 119.074 118.700 0.322 0.000 2.448 669 N HA 0.119 4.860 4.740 0.002 0.000 0.274 669 N C 1.303 177.062 175.510 0.416 0.000 1.239 669 N CA -0.622 52.628 53.050 0.334 0.000 0.982 669 N CB -0.130 38.548 38.487 0.317 0.000 1.199 669 N HN 0.443 nan 8.380 nan 0.000 0.576 670 c N -2.313 116.476 118.600 0.314 0.000 2.409 670 c HA -0.035 4.536 4.570 0.002 0.000 0.284 670 c C 2.008 176.138 174.090 0.068 0.000 1.354 670 c CA 0.179 56.612 56.329 0.173 0.000 1.787 670 c CB -2.005 40.529 42.510 0.039 0.000 1.900 670 c HN 0.604 nan 8.230 nan 0.000 0.520 671 Y N 0.044 120.423 120.300 0.132 0.000 2.509 671 Y HA 0.177 4.728 4.550 0.002 0.000 0.293 671 Y C 2.211 178.206 175.900 0.158 0.000 1.133 671 Y CA 1.101 59.278 58.100 0.130 0.000 1.283 671 Y CB -0.193 38.339 38.460 0.120 0.000 1.001 671 Y HN 0.337 nan 8.280 nan 0.000 0.555 672 L N -1.235 120.102 121.223 0.189 0.000 2.808 672 L HA 0.419 4.760 4.340 0.002 0.000 0.246 672 L C 1.976 178.478 176.870 -0.615 0.000 1.153 672 L CA 0.268 55.064 54.840 -0.074 0.000 0.956 672 L CB -0.393 41.689 42.059 0.039 0.000 1.270 672 L HN 0.057 nan 8.230 nan 0.000 0.528 673 A N 0.934 123.322 122.820 -0.719 0.000 1.881 673 A HA -0.270 4.051 4.320 0.002 0.000 0.219 673 A C 2.027 179.188 177.584 -0.706 0.000 1.215 673 A CA 2.443 53.758 52.037 -1.204 0.000 0.648 673 A CB -1.325 17.393 19.000 -0.469 0.000 0.832 673 A HN 0.760 nan 8.150 nan 0.000 0.455 674 W N -0.044 121.049 121.300 -0.344 0.000 2.331 674 W HA -0.184 4.478 4.660 0.002 0.000 0.291 674 W C 1.453 177.913 176.519 -0.098 0.000 1.214 674 W CA 1.492 58.733 57.345 -0.174 0.000 1.228 674 W CB -1.221 28.165 29.460 -0.122 0.000 1.135 674 W HN 0.314 nan 8.180 nan 0.000 0.537 675 L N 2.960 123.300 121.223 -1.471 0.000 2.131 675 L HA 0.094 4.435 4.340 0.002 0.000 0.210 675 L C 2.632 179.219 176.870 -0.472 0.000 1.092 675 L CA 2.529 56.565 54.840 -1.339 0.000 0.759 675 L CB -1.297 39.987 42.059 -1.291 0.000 0.903 675 L HN 0.055 nan 8.230 nan 0.000 0.435 676 G N -1.027 107.531 108.800 -0.404 0.000 2.511 676 G HA2 -0.277 3.684 3.960 0.002 0.000 0.216 676 G HA3 -0.277 3.684 3.960 0.002 0.000 0.216 676 G C 1.427 176.294 174.900 -0.056 0.000 1.218 676 G CA 0.695 45.705 45.100 -0.149 0.000 0.788 676 G HN 0.409 nan 8.290 nan 0.000 0.560 677 E N -0.274 119.906 120.200 -0.034 0.000 2.048 677 E HA -0.239 4.112 4.350 0.002 0.000 0.202 677 E C 2.070 178.730 176.600 0.101 0.000 1.021 677 E CA 1.611 58.041 56.400 0.050 0.000 0.825 677 E CB -0.452 29.307 29.700 0.097 0.000 0.756 677 E HN 0.599 nan 8.360 nan 0.000 0.454 678 W N 1.531 122.819 121.300 -0.020 0.000 2.304 678 W HA -0.229 4.432 4.660 0.001 0.000 0.315 678 W C 2.217 178.731 176.519 -0.008 0.000 1.233 678 W CA 1.741 59.112 57.345 0.044 0.000 1.261 678 W CB -0.549 28.974 29.460 0.106 0.000 1.150 678 W HN 0.036 nan 8.180 nan 0.000 0.494 679 L N 0.518 121.793 121.223 0.086 0.000 2.046 679 L HA -0.215 4.126 4.340 0.002 0.000 0.208 679 L C 2.778 179.548 176.870 -0.167 0.000 1.077 679 L CA 2.079 56.878 54.840 -0.068 0.000 0.747 679 L CB -0.887 41.173 42.059 0.003 0.000 0.896 679 L HN 0.104 nan 8.230 nan 0.000 0.432 680 R N 0.153 120.593 120.500 -0.099 0.000 2.275 680 R HA -0.009 4.332 4.340 0.002 0.000 0.199 680 R C 2.014 178.244 176.300 -0.117 0.000 0.989 680 R CA 1.018 57.064 56.100 -0.090 0.000 1.016 680 R CB -0.191 30.084 30.300 -0.042 0.000 0.918 680 R HN 0.154 nan 8.270 nan 0.000 0.473 681 K N 1.618 121.921 120.400 -0.161 0.000 2.244 681 K HA 0.167 4.488 4.320 0.002 0.000 0.200 681 K C 0.888 177.341 176.600 -0.246 0.000 1.052 681 K CA 0.479 56.671 56.287 -0.158 0.000 0.980 681 K CB 0.126 32.568 32.500 -0.096 0.000 0.838 681 K HN 0.014 nan 8.250 nan 0.000 0.481 682 K N 1.830 121.959 120.400 -0.451 0.000 2.273 682 K HA 0.244 4.565 4.320 0.002 0.000 0.287 682 K C 0.015 176.396 176.600 -0.365 0.000 1.089 682 K CA -0.183 55.800 56.287 -0.507 0.000 0.909 682 K CB 0.995 32.892 32.500 -1.005 0.000 1.123 682 K HN 0.388 nan 8.250 nan 0.000 0.473 683 R N 4.252 124.617 120.500 -0.224 0.000 3.097 683 R HA 0.076 4.417 4.340 0.002 0.000 0.212 683 R C 0.393 176.600 176.300 -0.155 0.000 1.651 683 R CA 0.414 56.419 56.100 -0.158 0.000 1.134 683 R CB -1.287 28.950 30.300 -0.105 0.000 1.241 683 R HN 0.777 nan 8.270 nan 0.000 0.640 684 I N -0.886 119.576 120.570 -0.181 0.000 2.644 684 I HA 0.465 4.636 4.170 0.002 0.000 0.291 684 I C -0.858 175.191 176.117 -0.113 0.000 1.180 684 I CA -0.962 60.251 61.300 -0.145 0.000 1.040 684 I CB 2.604 40.503 38.000 -0.169 0.000 1.255 684 I HN 0.100 nan 8.210 nan 0.000 0.422 685 V N 6.574 126.442 119.914 -0.077 0.000 2.529 685 V HA 0.176 4.297 4.120 0.002 0.000 0.292 685 V C 1.050 177.120 176.094 -0.040 0.000 1.028 685 V CA 0.794 63.061 62.300 -0.055 0.000 1.074 685 V CB 0.619 32.414 31.823 -0.046 0.000 0.958 685 V HN 0.982 nan 8.190 nan 0.000 0.481 686 T N 0.361 114.901 114.554 -0.022 0.000 2.966 686 T HA 0.347 4.698 4.350 0.002 0.000 0.254 686 T C 1.410 176.131 174.700 0.035 0.000 0.961 686 T CA 0.470 62.575 62.100 0.009 0.000 0.915 686 T CB 0.844 69.725 68.868 0.021 0.000 1.186 686 T HN 1.247 nan 8.240 nan 0.000 0.505 687 G N 2.257 111.070 108.800 0.022 0.000 2.176 687 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 687 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 687 G C 0.204 175.131 174.900 0.045 0.000 0.979 687 G CA 0.135 45.258 45.100 0.038 0.000 0.641 687 G HN 0.768 nan 8.290 nan 0.000 0.530 688 N N -0.578 118.142 118.700 0.034 0.000 2.744 688 N HA -0.082 4.659 4.740 0.002 0.000 0.263 688 N C -2.292 173.245 175.510 0.045 0.000 1.150 688 N CA 0.916 53.981 53.050 0.024 0.000 0.668 688 N CB -0.654 37.842 38.487 0.015 0.000 0.908 688 N HN 0.493 nan 8.380 nan 0.000 0.562 689 P HA 0.194 nan 4.420 nan 0.000 0.269 689 P C -0.253 177.084 177.300 0.061 0.000 1.209 689 P CA 0.308 63.468 63.100 0.101 0.000 0.776 689 P CB 0.600 32.328 31.700 0.047 0.000 0.876 690 R N 1.224 121.802 120.500 0.130 0.000 2.778 690 R HA 0.524 4.865 4.340 0.002 0.000 0.277 690 R C -0.656 175.724 176.300 0.134 0.000 0.977 690 R CA -0.697 55.452 56.100 0.083 0.000 0.950 690 R CB 1.098 31.433 30.300 0.059 0.000 1.165 690 R HN 0.465 nan 8.270 nan 0.000 0.474 691 c N 1.697 120.329 118.600 0.053 0.000 2.601 691 c HA 0.102 4.673 4.570 0.002 0.000 0.409 691 c C 1.379 175.492 174.090 0.039 0.000 1.293 691 c CA -0.096 56.266 56.329 0.054 0.000 2.101 691 c CB 0.979 43.447 42.510 -0.071 0.000 2.639 691 c HN 0.812 nan 8.230 nan 0.000 0.592 692 Q N 0.650 120.488 119.800 0.063 0.000 2.431 692 Q HA 0.263 4.604 4.340 0.002 0.000 0.244 692 Q C 0.161 176.175 176.000 0.023 0.000 0.880 692 Q CA 1.078 56.901 55.803 0.034 0.000 0.954 692 Q CB 0.282 29.039 28.738 0.031 0.000 1.105 692 Q HN 0.681 nan 8.270 nan 0.000 0.558 693 K N 0.255 120.671 120.400 0.028 0.000 2.340 693 K HA 0.478 4.799 4.320 0.002 0.000 0.244 693 K C -2.685 173.890 176.600 -0.041 0.000 0.973 693 K CA -2.635 53.671 56.287 0.031 0.000 0.828 693 K CB 2.016 34.554 32.500 0.062 0.000 1.226 693 K HN -0.108 nan 8.250 nan 0.000 0.437 694 P HA 0.026 nan 4.420 nan 0.000 0.276 694 P C 0.210 177.530 177.300 0.034 0.000 1.244 694 P CA -0.186 62.961 63.100 0.079 0.000 0.801 694 P CB 0.297 32.089 31.700 0.153 0.000 1.006 695 Y N 0.577 120.877 120.300 -0.001 0.000 2.133 695 Y HA -0.322 4.229 4.550 0.001 0.000 0.279 695 Y C 1.940 177.860 175.900 0.033 0.000 1.209 695 Y CA 1.428 59.545 58.100 0.028 0.000 1.152 695 Y CB -2.042 36.465 38.460 0.079 0.000 0.961 695 Y HN 0.245 nan 8.280 nan 0.000 0.512 696 F N 0.218 119.589 119.950 -0.964 0.000 2.699 696 F HA 0.205 4.733 4.527 0.001 0.000 0.298 696 F C 0.876 176.477 175.800 -0.330 0.000 1.154 696 F CA 0.451 58.020 58.000 -0.719 0.000 1.457 696 F CB -0.397 38.082 39.000 -0.869 0.000 1.106 696 F HN 0.106 nan 8.300 nan 0.000 0.585 697 L N 0.399 121.228 121.223 -0.656 0.000 3.069 697 L HA 0.241 4.582 4.340 0.002 0.000 0.271 697 L C 0.575 177.290 176.870 -0.259 0.000 1.201 697 L CA -0.376 54.159 54.840 -0.508 0.000 1.015 697 L CB 0.001 41.625 42.059 -0.724 0.000 1.371 697 L HN -0.055 nan 8.230 nan 0.000 0.574 698 K N 1.471 121.771 120.400 -0.167 0.000 2.451 698 K HA -0.072 4.249 4.320 0.002 0.000 0.280 698 K C 0.484 177.054 176.600 -0.050 0.000 1.020 698 K CA 0.420 56.665 56.287 -0.070 0.000 1.008 698 K CB 0.427 32.920 32.500 -0.013 0.000 0.917 698 K HN 0.012 nan 8.250 nan 0.000 0.478 699 E N 1.490 121.675 120.200 -0.025 0.000 3.181 699 E HA -0.207 4.144 4.350 0.002 0.000 0.293 699 E C -1.130 175.459 176.600 -0.020 0.000 0.936 699 E CA 0.708 57.103 56.400 -0.007 0.000 0.975 699 E CB -1.187 28.514 29.700 0.000 0.000 1.496 699 E HN 0.556 nan 8.360 nan 0.000 0.429 700 I N 0.638 121.181 120.570 -0.046 0.000 2.460 700 I HA 0.376 4.547 4.170 0.002 0.000 0.298 700 I C -2.155 173.938 176.117 -0.040 0.000 0.989 700 I CA -2.469 58.800 61.300 -0.052 0.000 1.173 700 I CB 1.564 39.509 38.000 -0.092 0.000 1.338 700 I HN -0.168 nan 8.210 nan 0.000 0.456 701 P HA 0.257 nan 4.420 nan 0.000 0.280 701 P C 0.828 178.115 177.300 -0.022 0.000 1.244 701 P CA -0.237 62.855 63.100 -0.014 0.000 0.784 701 P CB 0.902 32.597 31.700 -0.007 0.000 0.913 702 I N 2.182 122.736 120.570 -0.026 0.000 2.118 702 I HA -0.350 3.821 4.170 0.002 0.000 0.241 702 I C 2.384 178.535 176.117 0.055 0.000 1.070 702 I CA 1.934 63.234 61.300 0.000 0.000 1.327 702 I CB -0.621 37.312 38.000 -0.112 0.000 1.034 702 I HN 0.538 nan 8.210 nan 0.000 0.405 703 Q N 0.601 120.404 119.800 0.005 0.000 2.368 703 Q HA -0.247 4.094 4.340 0.002 0.000 0.210 703 Q C 1.110 177.131 176.000 0.035 0.000 0.982 703 Q CA 1.821 57.633 55.803 0.015 0.000 0.884 703 Q CB -0.164 28.565 28.738 -0.014 0.000 0.933 703 Q HN 0.473 nan 8.270 nan 0.000 0.460 704 D N 0.307 120.721 120.400 0.023 0.000 2.271 704 D HA 0.063 4.704 4.640 0.002 0.000 0.206 704 D C 0.081 176.389 176.300 0.013 0.000 0.967 704 D CA 0.191 54.198 54.000 0.011 0.000 0.867 704 D CB 0.358 41.151 40.800 -0.011 0.000 0.960 704 D HN 0.050 nan 8.370 nan 0.000 0.509 705 V N 1.837 121.753 119.914 0.004 0.000 2.585 705 V HA 0.226 4.347 4.120 0.002 0.000 0.296 705 V C 0.721 176.846 176.094 0.052 0.000 1.035 705 V CA -0.826 61.424 62.300 -0.083 0.000 1.084 705 V CB 0.802 32.382 31.823 -0.405 0.000 0.953 705 V HN 0.129 nan 8.190 nan 0.000 0.483 706 A N 4.147 126.980 122.820 0.022 0.000 2.520 706 A HA 0.437 4.758 4.320 0.002 0.000 0.245 706 A C 1.489 179.187 177.584 0.190 0.000 1.072 706 A CA 0.372 52.462 52.037 0.088 0.000 0.761 706 A CB -0.126 18.906 19.000 0.053 0.000 1.004 706 A HN 1.630 nan 8.150 nan 0.000 0.499 707 I N 1.546 122.264 120.570 0.246 0.000 3.055 707 I HA -0.201 3.970 4.170 0.002 0.000 0.277 707 I C 1.868 178.139 176.117 0.256 0.000 1.306 707 I CA 2.449 63.940 61.300 0.317 0.000 1.426 707 I CB -1.857 36.241 38.000 0.163 0.000 1.081 707 I HN 0.945 nan 8.210 nan 0.000 0.502 708 Q N -0.634 119.266 119.800 0.166 0.000 2.331 708 Q HA -0.107 4.234 4.340 0.002 0.000 0.203 708 Q C 1.216 177.292 176.000 0.128 0.000 0.944 708 Q CA 1.255 57.132 55.803 0.123 0.000 0.892 708 Q CB 0.138 28.922 28.738 0.077 0.000 0.983 708 Q HN 0.802 nan 8.270 nan 0.000 0.482 709 D N -0.579 119.881 120.400 0.099 0.000 2.360 709 D HA 0.029 4.670 4.640 0.002 0.000 0.210 709 D C -0.544 175.740 176.300 -0.027 0.000 1.047 709 D CA 0.154 54.197 54.000 0.072 0.000 0.854 709 D CB 0.300 41.124 40.800 0.041 0.000 0.936 709 D HN 0.079 nan 8.370 nan 0.000 0.514 710 F N 1.685 121.684 119.950 0.082 0.000 2.462 710 F HA 0.135 4.663 4.527 0.002 0.000 0.360 710 F C 0.987 176.841 175.800 0.091 0.000 1.134 710 F CA 0.149 58.189 58.000 0.067 0.000 1.148 710 F CB 0.684 39.710 39.000 0.043 0.000 1.147 710 F HN -0.265 nan 8.300 nan 0.000 0.550 711 T N -0.215 114.486 114.554 0.245 0.000 3.954 711 T HA 0.179 4.530 4.350 0.002 0.000 0.226 711 T C -0.257 174.557 174.700 0.190 0.000 1.049 711 T CA -0.990 61.228 62.100 0.197 0.000 1.481 711 T CB -1.106 67.865 68.868 0.171 0.000 0.853 711 T HN 0.743 nan 8.240 nan 0.000 0.632 712 c N 0.315 119.042 118.600 0.211 0.000 2.067 712 c HA 0.408 4.979 4.570 0.002 0.000 0.397 712 c C 0.962 175.152 174.090 0.166 0.000 1.545 712 c CA 0.255 56.718 56.329 0.223 0.000 1.460 712 c CB -1.922 40.789 42.510 0.335 0.000 2.591 712 c HN 0.854 nan 8.230 nan 0.000 0.585 713 D N 2.739 123.231 120.400 0.152 0.000 2.563 713 D HA 0.502 5.143 4.640 0.002 0.000 0.222 713 D C 0.525 176.882 176.300 0.095 0.000 1.145 713 D CA 1.413 55.484 54.000 0.119 0.000 1.001 713 D CB -0.383 40.487 40.800 0.117 0.000 1.049 713 D HN 2.096 nan 8.370 nan 0.000 0.515 714 D N 0.000 120.452 120.400 0.087 0.000 6.856 714 D HA 0.000 4.641 4.640 0.002 0.000 0.175 714 D CA 0.000 54.041 54.000 0.068 0.000 0.868 714 D CB 0.000 40.831 40.800 0.052 0.000 0.688 714 D HN 0.000 nan 8.370 nan 0.000 0.683