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_D 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 0.000 177.620 177.584 0.060 0.000 1.274 505 A CA 0.000 52.079 52.037 0.070 0.000 0.836 505 A CB 0.000 19.021 19.000 0.035 0.000 0.831 506 c N 3.193 121.834 118.600 0.068 0.000 2.632 506 c HA 0.602 5.173 4.570 0.001 0.000 0.415 506 c C -1.787 172.331 174.090 0.047 0.000 1.332 506 c CA -0.790 55.574 56.329 0.058 0.000 1.874 506 c CB -0.357 42.191 42.510 0.063 0.000 2.596 506 c HN 0.637 nan 8.230 nan 0.000 0.590 507 P HA 0.169 nan 4.420 nan 0.000 0.271 507 P C 0.779 178.098 177.300 0.032 0.000 1.218 507 P CA 0.044 63.168 63.100 0.040 0.000 0.780 507 P CB 0.422 32.135 31.700 0.022 0.000 0.901 508 E N 1.113 121.330 120.200 0.029 0.000 2.086 508 E HA -0.212 4.138 4.350 0.001 0.000 0.200 508 E C 1.408 178.019 176.600 0.019 0.000 1.012 508 E CA 1.438 57.852 56.400 0.023 0.000 0.812 508 E CB -0.662 29.048 29.700 0.017 0.000 0.743 508 E HN 0.524 nan 8.360 nan 0.000 0.453 509 K N -0.847 119.562 120.400 0.015 0.000 2.393 509 K HA 0.190 4.510 4.320 0.001 0.000 0.193 509 K C 0.846 177.460 176.600 0.022 0.000 1.026 509 K CA 0.074 56.370 56.287 0.015 0.000 1.064 509 K CB -0.156 32.349 32.500 0.008 0.000 0.833 509 K HN 0.305 nan 8.250 nan 0.000 0.521 510 c N 0.504 119.120 118.600 0.026 0.000 2.352 510 c HA 0.511 5.082 4.570 0.001 0.000 0.387 510 c C 0.462 174.571 174.090 0.032 0.000 1.294 510 c CA -0.900 55.447 56.329 0.030 0.000 2.137 510 c CB 0.504 43.032 42.510 0.030 0.000 2.146 510 c HN 0.266 nan 8.230 nan 0.000 0.559 511 R N -0.507 120.014 120.500 0.036 0.000 2.538 511 R HA 0.502 4.843 4.340 0.001 0.000 0.292 511 R C -1.911 174.420 176.300 0.052 0.000 1.008 511 R CA -0.016 56.107 56.100 0.040 0.000 0.896 511 R CB 1.274 31.594 30.300 0.033 0.000 1.187 511 R HN 0.807 nan 8.270 nan 0.000 0.440 512 c N 2.482 121.122 118.600 0.066 0.000 2.294 512 c HA 0.378 4.948 4.570 0.001 0.000 0.319 512 c C -0.210 173.931 174.090 0.085 0.000 1.164 512 c CA -0.633 55.756 56.329 0.100 0.000 1.497 512 c CB 0.221 42.819 42.510 0.147 0.000 2.061 512 c HN 0.735 nan 8.230 nan 0.000 0.438 513 E N 1.974 122.217 120.200 0.072 0.000 2.207 513 E HA 0.491 4.842 4.350 0.001 0.000 0.250 513 E C 0.770 177.391 176.600 0.036 0.000 0.890 513 E CA 0.422 56.847 56.400 0.042 0.000 0.749 513 E CB 0.972 30.690 29.700 0.031 0.000 1.193 513 E HN 1.003 nan 8.360 nan 0.000 0.423 514 G N 2.775 111.579 108.800 0.007 0.000 2.523 514 G HA2 -0.371 3.589 3.960 0.001 0.000 0.271 514 G HA3 -0.371 3.589 3.960 0.001 0.000 0.271 514 G C 0.723 175.618 174.900 -0.008 0.000 1.146 514 G CA 0.355 45.440 45.100 -0.025 0.000 0.961 514 G HN 0.603 nan 8.290 nan 0.000 0.549 515 T N -1.464 113.115 114.554 0.041 0.000 3.145 515 T HA 0.512 4.862 4.350 0.001 0.000 0.255 515 T C 0.626 175.439 174.700 0.189 0.000 1.039 515 T CA 1.235 63.422 62.100 0.144 0.000 0.928 515 T CB 0.283 69.209 68.868 0.096 0.000 1.029 515 T HN 0.771 nan 8.240 nan 0.000 0.554 516 T N 2.090 116.726 114.554 0.136 0.000 2.795 516 T HA 0.566 4.917 4.350 0.001 0.000 0.282 516 T C -0.480 174.283 174.700 0.104 0.000 0.980 516 T CA -0.487 61.671 62.100 0.097 0.000 1.012 516 T CB 1.917 70.819 68.868 0.056 0.000 0.936 516 T HN 0.036 nan 8.240 nan 0.000 0.457 517 V N 3.604 123.561 119.914 0.072 0.000 2.328 517 V HA 0.324 4.445 4.120 0.001 0.000 0.278 517 V C -0.348 175.764 176.094 0.030 0.000 1.021 517 V CA -0.705 61.626 62.300 0.050 0.000 0.838 517 V CB 1.400 33.234 31.823 0.018 0.000 0.999 517 V HN 0.813 nan 8.190 nan 0.000 0.447 518 D N 3.949 124.369 120.400 0.033 0.000 2.349 518 D HA 0.375 5.016 4.640 0.001 0.000 0.232 518 D C -0.090 176.227 176.300 0.028 0.000 1.071 518 D CA -0.296 53.718 54.000 0.025 0.000 0.832 518 D CB 1.279 42.095 40.800 0.027 0.000 1.086 518 D HN 0.555 nan 8.370 nan 0.000 0.504 519 c N 2.952 121.568 118.600 0.027 0.000 2.660 519 c HA 0.396 4.967 4.570 0.001 0.000 0.265 519 c C 0.811 174.936 174.090 0.058 0.000 1.573 519 c CA -0.704 55.652 56.329 0.044 0.000 1.751 519 c CB -1.449 41.096 42.510 0.058 0.000 3.033 519 c HN 0.444 nan 8.230 nan 0.000 0.511 520 S N 1.764 117.491 115.700 0.045 0.000 2.584 520 S HA 0.148 4.618 4.470 0.001 0.000 0.270 520 S C 0.419 175.049 174.600 0.050 0.000 1.346 520 S CA 0.136 58.367 58.200 0.051 0.000 1.018 520 S CB 0.078 63.300 63.200 0.037 0.000 0.899 520 S HN 0.804 nan 8.310 nan 0.000 0.542 521 N N 1.395 120.128 118.700 0.055 0.000 2.678 521 N HA -0.183 4.557 4.740 0.001 0.000 0.268 521 N C -0.194 175.335 175.510 0.032 0.000 1.010 521 N CA 0.469 53.545 53.050 0.043 0.000 0.784 521 N CB -0.603 37.904 38.487 0.034 0.000 0.905 521 N HN 0.511 nan 8.380 nan 0.000 0.552 522 Q N -0.272 119.547 119.800 0.032 0.000 2.093 522 Q HA 0.270 4.610 4.340 0.001 0.000 0.217 522 Q C -0.645 175.349 176.000 -0.010 0.000 0.785 522 Q CA -0.324 55.487 55.803 0.013 0.000 1.038 522 Q CB 0.618 29.366 28.738 0.017 0.000 1.190 522 Q HN 0.329 nan 8.270 nan 0.000 0.468 523 K N 0.091 120.485 120.400 -0.011 0.000 3.244 523 K HA -0.187 4.134 4.320 0.001 0.000 0.270 523 K C -1.148 175.396 176.600 -0.093 0.000 1.016 523 K CA 0.431 56.696 56.287 -0.037 0.000 0.754 523 K CB -1.405 31.078 32.500 -0.028 0.000 1.326 523 K HN 0.278 nan 8.250 nan 0.000 0.465 524 L N 0.145 121.281 121.223 -0.145 0.000 2.325 524 L HA 0.287 4.627 4.340 0.001 0.000 0.279 524 L C 1.381 177.866 176.870 -0.641 0.000 1.054 524 L CA -0.800 53.861 54.840 -0.299 0.000 0.804 524 L CB 1.227 43.148 42.059 -0.230 0.000 1.200 524 L HN 0.210 nan 8.230 nan 0.000 0.436 525 N N 1.143 119.506 118.700 -0.562 0.000 2.428 525 N HA 0.091 4.832 4.740 0.001 0.000 0.181 525 N C -0.263 174.866 175.510 -0.635 0.000 1.028 525 N CA 0.789 53.498 53.050 -0.569 0.000 0.877 525 N CB 0.549 38.889 38.487 -0.246 0.000 1.064 525 N HN 0.524 nan 8.380 nan 0.000 0.434 526 K N 0.841 121.039 120.400 -0.335 0.000 2.316 526 K HA 0.451 4.771 4.320 0.001 0.000 0.251 526 K C -0.355 176.338 176.600 0.156 0.000 0.934 526 K CA -0.652 55.642 56.287 0.012 0.000 0.802 526 K CB 2.532 35.021 32.500 -0.018 0.000 1.171 526 K HN -0.082 nan 8.250 nan 0.000 0.426 527 I N 3.678 124.462 120.570 0.357 0.000 2.821 527 I HA -0.043 4.128 4.170 0.001 0.000 0.294 527 I C -1.810 174.350 176.117 0.071 0.000 1.210 527 I CA -1.294 60.161 61.300 0.257 0.000 1.430 527 I CB -0.345 37.744 38.000 0.149 0.000 1.356 527 I HN 0.281 nan 8.210 nan 0.000 0.563 528 P HA -0.025 nan 4.420 nan 0.000 0.269 528 P C 0.709 177.958 177.300 -0.085 0.000 1.211 528 P CA -0.175 62.915 63.100 -0.016 0.000 0.781 528 P CB 0.559 32.261 31.700 0.004 0.000 0.877 529 E N 0.639 120.756 120.200 -0.138 0.000 2.013 529 E HA -0.179 4.172 4.350 0.001 0.000 0.202 529 E C 0.314 176.660 176.600 -0.424 0.000 1.018 529 E CA 1.707 57.914 56.400 -0.321 0.000 0.834 529 E CB -0.334 29.148 29.700 -0.365 0.000 0.770 529 E HN 0.524 nan 8.360 nan 0.000 0.459 530 H N 0.141 119.186 119.070 -0.041 0.000 2.632 530 H HA 0.236 4.792 4.556 0.001 0.000 0.258 530 H C -0.086 175.198 175.328 -0.073 0.000 1.278 530 H CA -0.419 55.597 56.048 -0.053 0.000 1.352 530 H CB 0.102 29.841 29.762 -0.039 0.000 1.418 530 H HN 0.009 nan 8.280 nan 0.000 0.513 531 I N 4.224 124.789 120.570 -0.007 0.000 2.452 531 I HA 0.125 4.296 4.170 0.001 0.000 0.287 531 I C -2.010 174.036 176.117 -0.117 0.000 1.079 531 I CA -1.857 59.402 61.300 -0.067 0.000 1.387 531 I CB 0.423 38.373 38.000 -0.084 0.000 1.404 531 I HN 0.117 nan 8.210 nan 0.000 0.522 532 P HA 0.096 nan 4.420 nan 0.000 0.268 532 P C 0.598 177.657 177.300 -0.401 0.000 1.205 532 P CA -0.291 62.584 63.100 -0.375 0.000 0.771 532 P CB 0.708 31.963 31.700 -0.741 0.000 0.858 533 Q N 1.440 121.116 119.800 -0.206 0.000 2.291 533 Q HA -0.182 4.159 4.340 0.001 0.000 0.206 533 Q C 1.310 177.290 176.000 -0.033 0.000 0.976 533 Q CA 1.421 57.178 55.803 -0.077 0.000 0.875 533 Q CB -0.213 28.526 28.738 0.002 0.000 0.927 533 Q HN 0.693 nan 8.270 nan 0.000 0.450 534 Y N -1.791 118.529 120.300 0.035 0.000 2.546 534 Y HA 0.190 4.740 4.550 0.000 0.000 0.287 534 Y C 0.957 176.878 175.900 0.035 0.000 1.158 534 Y CA 0.100 58.218 58.100 0.031 0.000 1.307 534 Y CB -0.290 38.184 38.460 0.024 0.000 1.036 534 Y HN -0.219 nan 8.280 nan 0.000 0.532 535 T N 0.539 115.054 114.554 -0.065 0.000 2.930 535 T HA 0.414 4.764 4.350 0.001 0.000 0.306 535 T C 0.938 175.706 174.700 0.113 0.000 1.045 535 T CA 0.297 62.428 62.100 0.051 0.000 1.134 535 T CB 1.371 70.158 68.868 -0.135 0.000 0.961 535 T HN 0.514 nan 8.240 nan 0.000 0.545 536 A N 3.385 126.283 122.820 0.130 0.000 2.211 536 A HA 0.400 4.720 4.320 0.001 0.000 0.208 536 A C 0.646 178.266 177.584 0.060 0.000 1.250 536 A CA -0.107 51.985 52.037 0.091 0.000 0.935 536 A CB 0.216 19.270 19.000 0.089 0.000 0.982 536 A HN 0.821 nan 8.150 nan 0.000 0.490 537 E N 0.179 120.414 120.200 0.059 0.000 2.265 537 E HA 0.494 4.845 4.350 0.001 0.000 0.262 537 E C -1.959 174.656 176.600 0.025 0.000 0.889 537 E CA -0.600 55.818 56.400 0.031 0.000 0.789 537 E CB 1.281 30.995 29.700 0.023 0.000 1.221 537 E HN 0.167 nan 8.360 nan 0.000 0.414 538 L N 4.549 125.779 121.223 0.011 0.000 2.282 538 L HA 0.501 4.842 4.340 0.001 0.000 0.288 538 L C -0.899 175.924 176.870 -0.078 0.000 1.033 538 L CA -0.243 54.592 54.840 -0.008 0.000 0.807 538 L CB 0.985 43.070 42.059 0.043 0.000 1.209 538 L HN 0.528 nan 8.230 nan 0.000 0.423 539 R N 6.300 126.758 120.500 -0.069 0.000 2.288 539 R HA 0.401 4.741 4.340 0.001 0.000 0.326 539 R C -0.404 175.835 176.300 -0.102 0.000 0.959 539 R CA -0.356 55.691 56.100 -0.089 0.000 0.834 539 R CB 0.974 31.257 30.300 -0.030 0.000 1.157 539 R HN 0.753 nan 8.270 nan 0.000 0.470 540 L N 2.621 123.712 121.223 -0.221 0.000 3.014 540 L HA 0.141 4.482 4.340 0.001 0.000 0.263 540 L C 0.174 177.062 176.870 0.031 0.000 1.207 540 L CA -0.385 54.382 54.840 -0.121 0.000 1.017 540 L CB -0.040 41.769 42.059 -0.416 0.000 1.360 540 L HN 0.555 nan 8.230 nan 0.000 0.560 541 N N -1.279 117.425 118.700 0.006 0.000 2.444 541 N HA 0.033 4.774 4.740 0.001 0.000 0.255 541 N C 0.197 175.776 175.510 0.115 0.000 1.255 541 N CA -0.391 52.704 53.050 0.076 0.000 0.933 541 N CB 0.143 38.655 38.487 0.041 0.000 1.143 541 N HN 0.037 nan 8.380 nan 0.000 0.453 542 N N -0.316 118.461 118.700 0.128 0.000 2.738 542 N HA -0.189 4.551 4.740 0.001 0.000 0.249 542 N C -1.163 174.422 175.510 0.125 0.000 1.047 542 N CA 0.521 53.637 53.050 0.111 0.000 0.707 542 N CB -1.028 37.504 38.487 0.075 0.000 0.937 542 N HN 0.689 nan 8.380 nan 0.000 0.545 543 N N 0.643 119.457 118.700 0.189 0.000 3.184 543 N HA 0.268 5.008 4.740 0.001 0.000 0.353 543 N C -0.103 175.490 175.510 0.139 0.000 1.441 543 N CA -0.338 52.810 53.050 0.164 0.000 0.723 543 N CB 0.721 39.361 38.487 0.256 0.000 1.547 543 N HN 0.227 nan 8.380 nan 0.000 0.624 544 E N 0.668 120.889 120.200 0.036 0.000 3.406 544 E HA 0.276 4.627 4.350 0.001 0.000 0.210 544 E C -1.011 175.575 176.600 -0.025 0.000 1.167 544 E CA -0.376 56.042 56.400 0.031 0.000 1.132 544 E CB -0.479 29.220 29.700 -0.003 0.000 1.309 544 E HN 0.254 nan 8.360 nan 0.000 0.424 545 F N 1.069 121.064 119.950 0.074 0.000 2.484 545 F HA 0.115 4.644 4.527 0.002 0.000 0.360 545 F C 1.556 177.369 175.800 0.022 0.000 1.101 545 F CA 0.440 58.476 58.000 0.060 0.000 1.251 545 F CB 1.546 40.610 39.000 0.106 0.000 1.132 545 F HN 0.146 nan 8.300 nan 0.000 0.570 546 T N 1.631 116.278 114.554 0.155 0.000 3.044 546 T HA 0.137 4.488 4.350 0.001 0.000 0.237 546 T C -0.144 174.590 174.700 0.057 0.000 1.001 546 T CA 0.240 62.387 62.100 0.079 0.000 1.160 546 T CB 0.350 69.236 68.868 0.030 0.000 0.889 546 T HN 0.318 nan 8.240 nan 0.000 0.442 547 V N 1.886 121.833 119.914 0.056 0.000 2.789 547 V HA 0.545 4.665 4.120 0.001 0.000 0.311 547 V C -1.732 174.356 176.094 -0.011 0.000 1.073 547 V CA -1.236 61.062 62.300 -0.003 0.000 0.921 547 V CB 1.814 33.624 31.823 -0.021 0.000 1.009 547 V HN 0.319 nan 8.190 nan 0.000 0.426 548 L N 6.167 127.317 121.223 -0.122 0.000 2.261 548 L HA 0.536 4.876 4.340 0.001 0.000 0.289 548 L C 0.395 177.158 176.870 -0.178 0.000 1.059 548 L CA -0.160 54.556 54.840 -0.207 0.000 0.816 548 L CB 0.973 42.765 42.059 -0.445 0.000 1.191 548 L HN 0.695 nan 8.230 nan 0.000 0.431 549 E N 1.776 121.912 120.200 -0.107 0.000 2.314 549 E HA 0.460 4.810 4.350 0.001 0.000 0.262 549 E C -0.113 176.423 176.600 -0.107 0.000 1.093 549 E CA -0.794 55.553 56.400 -0.090 0.000 0.908 549 E CB 1.468 31.142 29.700 -0.044 0.000 1.091 549 E HN 0.663 nan 8.360 nan 0.000 0.425 550 A N 1.319 124.087 122.820 -0.085 0.000 2.522 550 A HA 0.064 4.384 4.320 0.001 0.000 0.256 550 A C 0.663 178.218 177.584 -0.049 0.000 1.086 550 A CA 0.451 52.448 52.037 -0.067 0.000 0.763 550 A CB 0.335 19.306 19.000 -0.048 0.000 1.024 550 A HN 0.620 nan 8.150 nan 0.000 0.502 551 T N 1.541 116.073 114.554 -0.036 0.000 3.075 551 T HA 0.378 4.728 4.350 0.001 0.000 0.251 551 T C 1.415 176.090 174.700 -0.042 0.000 0.979 551 T CA 1.466 63.536 62.100 -0.050 0.000 1.033 551 T CB -0.490 68.325 68.868 -0.090 0.000 1.104 551 T HN 2.195 nan 8.240 nan 0.000 0.473 552 G N 2.220 111.026 108.800 0.010 0.000 2.233 552 G HA2 -0.277 3.683 3.960 0.001 0.000 0.270 552 G HA3 -0.277 3.683 3.960 0.001 0.000 0.270 552 G C 0.883 175.767 174.900 -0.028 0.000 1.011 552 G CA 0.844 45.963 45.100 0.031 0.000 0.762 552 G HN 0.839 nan 8.290 nan 0.000 0.511 553 I N -4.224 116.247 120.570 -0.166 0.000 2.928 553 I HA 0.271 4.442 4.170 0.001 0.000 0.266 553 I C 2.060 178.035 176.117 -0.237 0.000 1.234 553 I CA 0.483 61.634 61.300 -0.249 0.000 1.483 553 I CB -0.288 37.483 38.000 -0.382 0.000 1.097 553 I HN 0.085 nan 8.210 nan 0.000 0.455 554 F N 1.802 121.786 119.950 0.056 0.000 2.780 554 F HA 0.141 4.668 4.527 0.001 0.000 0.299 554 F C 2.315 178.155 175.800 0.067 0.000 1.146 554 F CA 0.369 58.416 58.000 0.078 0.000 1.428 554 F CB -0.182 38.897 39.000 0.133 0.000 1.115 554 F HN -0.078 nan 8.300 nan 0.000 0.583 555 K N 0.791 121.301 120.400 0.182 0.000 2.147 555 K HA -0.124 4.196 4.320 0.001 0.000 0.205 555 K C 1.577 178.235 176.600 0.096 0.000 1.049 555 K CA 1.395 57.757 56.287 0.125 0.000 0.936 555 K CB -0.185 32.364 32.500 0.082 0.000 0.722 555 K HN 0.180 nan 8.250 nan 0.000 0.446 556 K N 1.148 121.593 120.400 0.075 0.000 3.135 556 K HA 0.282 4.602 4.320 0.001 0.000 0.210 556 K C -0.161 176.474 176.600 0.059 0.000 1.176 556 K CA -0.099 56.221 56.287 0.056 0.000 1.064 556 K CB -0.167 32.352 32.500 0.033 0.000 1.009 556 K HN 0.028 nan 8.250 nan 0.000 0.472 557 L N 1.014 122.298 121.223 0.101 0.000 2.594 557 L HA 0.273 4.614 4.340 0.001 0.000 0.245 557 L C -1.752 175.186 176.870 0.113 0.000 1.460 557 L CA -1.624 53.280 54.840 0.106 0.000 0.865 557 L CB 2.086 44.242 42.059 0.163 0.000 1.131 557 L HN 0.143 nan 8.230 nan 0.000 0.506 558 P HA -0.061 nan 4.420 nan 0.000 0.237 558 P C 0.958 178.300 177.300 0.070 0.000 1.178 558 P CA 0.652 63.798 63.100 0.076 0.000 0.766 558 P CB 0.642 32.379 31.700 0.063 0.000 0.876 559 Q N -0.822 119.025 119.800 0.078 0.000 2.376 559 Q HA 0.139 4.479 4.340 0.001 0.000 0.206 559 Q C 0.620 176.664 176.000 0.073 0.000 0.921 559 Q CA -0.044 55.805 55.803 0.078 0.000 0.911 559 Q CB -0.649 28.151 28.738 0.102 0.000 1.032 559 Q HN 0.139 nan 8.270 nan 0.000 0.510 560 L N 1.480 122.752 121.223 0.081 0.000 2.559 560 L HA -0.022 4.319 4.340 0.001 0.000 0.274 560 L C 0.448 177.340 176.870 0.037 0.000 1.205 560 L CA 0.892 55.776 54.840 0.074 0.000 0.907 560 L CB 0.455 42.586 42.059 0.120 0.000 1.153 560 L HN 0.085 nan 8.230 nan 0.000 0.490 561 R N 3.437 123.949 120.500 0.020 0.000 2.469 561 R HA 0.268 4.609 4.340 0.001 0.000 0.250 561 R C -0.126 176.157 176.300 -0.027 0.000 0.909 561 R CA 0.029 56.126 56.100 -0.005 0.000 1.050 561 R CB 0.254 30.555 30.300 0.001 0.000 1.256 561 R HN 0.536 nan 8.270 nan 0.000 0.550 562 K N 0.914 121.301 120.400 -0.022 0.000 2.498 562 K HA 0.513 4.834 4.320 0.001 0.000 0.254 562 K C -1.450 175.124 176.600 -0.043 0.000 0.933 562 K CA -0.509 55.754 56.287 -0.039 0.000 0.806 562 K CB 1.857 34.341 32.500 -0.027 0.000 1.301 562 K HN -0.126 nan 8.250 nan 0.000 0.432 563 I N 2.627 123.158 120.570 -0.066 0.000 2.499 563 I HA 0.225 4.396 4.170 0.001 0.000 0.288 563 I C -0.821 175.230 176.117 -0.111 0.000 1.048 563 I CA -0.954 60.289 61.300 -0.094 0.000 1.062 563 I CB 2.023 39.986 38.000 -0.062 0.000 1.238 563 I HN 0.446 nan 8.210 nan 0.000 0.426 564 N N 5.733 124.320 118.700 -0.189 0.000 2.501 564 N HA 0.358 5.098 4.740 0.001 0.000 0.245 564 N C -0.570 174.784 175.510 -0.259 0.000 0.974 564 N CA -0.206 52.761 53.050 -0.139 0.000 0.941 564 N CB 0.524 38.966 38.487 -0.075 0.000 1.122 564 N HN 0.434 nan 8.380 nan 0.000 0.507 565 F N 0.628 120.580 119.950 0.004 0.000 2.639 565 F HA 0.277 4.804 4.527 0.000 0.000 0.300 565 F C 1.135 176.949 175.800 0.023 0.000 1.109 565 F CA -0.382 57.604 58.000 -0.023 0.000 1.335 565 F CB 0.354 39.325 39.000 -0.048 0.000 1.014 565 F HN 0.228 nan 8.300 nan 0.000 0.537 566 S N 1.021 116.818 115.700 0.162 0.000 2.559 566 S HA -0.109 4.361 4.470 0.001 0.000 0.282 566 S C 0.609 175.292 174.600 0.138 0.000 1.336 566 S CA -0.094 58.184 58.200 0.130 0.000 1.037 566 S CB -0.041 63.209 63.200 0.083 0.000 0.853 566 S HN 0.465 nan 8.310 nan 0.000 0.523 567 N N 2.057 120.830 118.700 0.121 0.000 2.705 567 N HA -0.192 4.548 4.740 0.001 0.000 0.255 567 N C -0.327 175.272 175.510 0.147 0.000 1.008 567 N CA 0.572 53.691 53.050 0.115 0.000 0.742 567 N CB -1.123 37.420 38.487 0.093 0.000 0.906 567 N HN 0.576 nan 8.380 nan 0.000 0.541 568 N N 0.805 119.610 118.700 0.175 0.000 2.992 568 N HA 0.361 5.101 4.740 0.001 0.000 0.338 568 N C 0.263 175.858 175.510 0.142 0.000 1.376 568 N CA -0.412 52.761 53.050 0.204 0.000 0.778 568 N CB 0.742 39.422 38.487 0.322 0.000 1.232 568 N HN 0.202 nan 8.380 nan 0.000 0.581 569 K N 0.893 121.376 120.400 0.138 0.000 3.029 569 K HA 0.473 4.794 4.320 0.001 0.000 0.169 569 K C -0.898 175.750 176.600 0.080 0.000 1.090 569 K CA -0.180 56.160 56.287 0.089 0.000 0.883 569 K CB -0.084 32.456 32.500 0.066 0.000 1.080 569 K HN 0.341 nan 8.250 nan 0.000 0.613 570 I N 2.493 123.108 120.570 0.074 0.000 2.337 570 I HA -0.002 4.169 4.170 0.001 0.000 0.291 570 I C 1.439 177.564 176.117 0.014 0.000 1.046 570 I CA -0.190 61.132 61.300 0.036 0.000 1.324 570 I CB 1.457 39.451 38.000 -0.010 0.000 1.409 570 I HN 0.581 nan 8.210 nan 0.000 0.494 571 T N 0.338 114.893 114.554 0.002 0.000 3.031 571 T HA 0.103 4.453 4.350 0.001 0.000 0.254 571 T C 0.394 175.076 174.700 -0.031 0.000 1.060 571 T CA 0.225 62.319 62.100 -0.010 0.000 1.135 571 T CB 0.202 69.065 68.868 -0.009 0.000 0.896 571 T HN 0.456 nan 8.240 nan 0.000 0.472 572 D N -0.380 119.991 120.400 -0.047 0.000 2.645 572 D HA 0.596 5.236 4.640 0.001 0.000 0.228 572 D C -1.495 174.741 176.300 -0.107 0.000 1.148 572 D CA -0.854 53.101 54.000 -0.074 0.000 0.860 572 D CB 1.979 42.737 40.800 -0.070 0.000 1.548 572 D HN 0.287 nan 8.370 nan 0.000 0.460 573 I N 1.924 122.410 120.570 -0.140 0.000 2.436 573 I HA 0.281 4.452 4.170 0.001 0.000 0.289 573 I C 0.302 176.309 176.117 -0.183 0.000 1.010 573 I CA -0.748 60.442 61.300 -0.183 0.000 1.098 573 I CB 1.843 39.725 38.000 -0.196 0.000 1.266 573 I HN 0.176 nan 8.210 nan 0.000 0.434 574 E N 4.461 124.558 120.200 -0.172 0.000 2.349 574 E HA 0.116 4.466 4.350 0.001 0.000 0.265 574 E C -0.252 176.259 176.600 -0.147 0.000 1.064 574 E CA -0.588 55.727 56.400 -0.142 0.000 0.886 574 E CB 1.116 30.748 29.700 -0.114 0.000 1.036 574 E HN 0.488 nan 8.360 nan 0.000 0.413 575 E N 0.684 120.811 120.200 -0.123 0.000 2.383 575 E HA 0.034 4.384 4.350 0.001 0.000 0.257 575 E C 0.196 176.758 176.600 -0.064 0.000 1.079 575 E CA 0.550 56.891 56.400 -0.099 0.000 0.934 575 E CB -0.180 29.465 29.700 -0.092 0.000 0.978 575 E HN 0.772 nan 8.360 nan 0.000 0.462 576 G N 3.057 111.835 108.800 -0.038 0.000 2.138 576 G HA2 -0.266 3.694 3.960 0.001 0.000 0.193 576 G HA3 -0.266 3.694 3.960 0.001 0.000 0.193 576 G C 0.712 175.581 174.900 -0.052 0.000 0.998 576 G CA 0.150 45.248 45.100 -0.004 0.000 0.668 576 G HN 0.709 nan 8.290 nan 0.000 0.516 577 A N -0.716 121.992 122.820 -0.188 0.000 2.172 577 A HA 0.501 4.821 4.320 0.001 0.000 0.216 577 A C 1.238 178.498 177.584 -0.540 0.000 1.154 577 A CA 1.677 53.460 52.037 -0.423 0.000 0.701 577 A CB -0.297 18.280 19.000 -0.704 0.000 0.789 577 A HN 0.833 nan 8.150 nan 0.000 0.465 578 F N -0.325 119.693 119.950 0.114 0.000 2.815 578 F HA 0.262 4.789 4.527 0.001 0.000 0.335 578 F C 0.410 176.275 175.800 0.108 0.000 1.179 578 F CA -1.186 56.863 58.000 0.081 0.000 1.204 578 F CB 0.102 39.097 39.000 -0.008 0.000 1.050 578 F HN 0.202 nan 8.300 nan 0.000 0.510 579 E N 0.993 121.337 120.200 0.241 0.000 2.465 579 E HA 0.240 4.590 4.350 0.001 0.000 0.260 579 E C 1.334 178.059 176.600 0.208 0.000 0.980 579 E CA 1.054 57.562 56.400 0.181 0.000 0.927 579 E CB 0.458 30.229 29.700 0.119 0.000 0.934 579 E HN 0.636 nan 8.360 nan 0.000 0.459 580 G N 3.075 111.971 108.800 0.159 0.000 2.168 580 G HA2 -0.322 3.638 3.960 0.001 0.000 0.257 580 G HA3 -0.322 3.638 3.960 0.001 0.000 0.257 580 G C 0.404 175.400 174.900 0.159 0.000 0.997 580 G CA 0.326 45.512 45.100 0.143 0.000 0.708 580 G HN 0.756 nan 8.290 nan 0.000 0.520 581 A N 0.692 123.605 122.820 0.156 0.000 3.117 581 A HA 0.647 4.968 4.320 0.001 0.000 0.255 581 A C 1.869 179.476 177.584 0.038 0.000 1.583 581 A CA 1.220 53.312 52.037 0.091 0.000 1.234 581 A CB -0.516 18.467 19.000 -0.028 0.000 1.076 581 A HN 1.540 nan 8.150 nan 0.000 0.653 582 S N -1.175 114.559 115.700 0.058 0.000 2.500 582 S HA -0.048 4.422 4.470 0.001 0.000 0.239 582 S C 1.619 176.231 174.600 0.019 0.000 0.989 582 S CA 1.118 59.341 58.200 0.038 0.000 0.951 582 S CB -0.189 63.039 63.200 0.047 0.000 0.759 582 S HN 0.657 nan 8.310 nan 0.000 0.523 583 G N 1.272 110.084 108.800 0.020 0.000 2.492 583 G HA2 0.186 4.146 3.960 0.001 0.000 0.214 583 G HA3 0.186 4.146 3.960 0.001 0.000 0.214 583 G C 0.531 175.423 174.900 -0.013 0.000 1.147 583 G CA 0.392 45.500 45.100 0.013 0.000 0.809 583 G HN 0.680 nan 8.290 nan 0.000 0.533 584 V N 0.416 120.304 119.914 -0.043 0.000 2.655 584 V HA 0.268 4.389 4.120 0.001 0.000 0.300 584 V C 0.915 176.960 176.094 -0.081 0.000 1.044 584 V CA 0.262 62.516 62.300 -0.075 0.000 1.095 584 V CB 0.845 32.584 31.823 -0.140 0.000 0.952 584 V HN 0.326 nan 8.190 nan 0.000 0.485 585 N N 3.093 121.752 118.700 -0.070 0.000 2.278 585 N HA 0.080 4.821 4.740 0.001 0.000 0.181 585 N C 0.192 175.645 175.510 -0.095 0.000 1.023 585 N CA 0.955 53.963 53.050 -0.070 0.000 0.862 585 N CB 0.152 38.609 38.487 -0.050 0.000 1.003 585 N HN 0.961 nan 8.380 nan 0.000 0.431 586 E N 1.246 121.388 120.200 -0.096 0.000 2.275 586 E HA 0.353 4.703 4.350 0.001 0.000 0.270 586 E C -1.267 175.267 176.600 -0.110 0.000 0.882 586 E CA -0.797 55.541 56.400 -0.103 0.000 0.758 586 E CB 1.613 31.270 29.700 -0.073 0.000 1.195 586 E HN 0.206 nan 8.360 nan 0.000 0.419 587 I N 1.115 121.608 120.570 -0.128 0.000 2.530 587 I HA 0.517 4.688 4.170 0.001 0.000 0.297 587 I C -1.401 174.710 176.117 -0.010 0.000 1.011 587 I CA -1.241 60.012 61.300 -0.078 0.000 1.107 587 I CB 1.419 39.328 38.000 -0.153 0.000 1.285 587 I HN 0.525 nan 8.210 nan 0.000 0.436 588 L N 6.855 128.111 121.223 0.055 0.000 2.298 588 L HA 0.441 4.781 4.340 0.001 0.000 0.284 588 L C 0.032 176.995 176.870 0.154 0.000 1.013 588 L CA -0.412 54.472 54.840 0.073 0.000 0.824 588 L CB 1.668 43.755 42.059 0.047 0.000 1.221 588 L HN 0.752 nan 8.230 nan 0.000 0.418 589 L N 1.527 122.835 121.223 0.143 0.000 2.857 589 L HA 0.125 4.465 4.340 0.001 0.000 0.249 589 L C 1.240 178.189 176.870 0.133 0.000 1.172 589 L CA 0.038 54.980 54.840 0.169 0.000 0.980 589 L CB 0.823 42.985 42.059 0.172 0.000 1.299 589 L HN 0.690 nan 8.230 nan 0.000 0.535 590 T N -0.841 113.780 114.554 0.112 0.000 2.946 590 T HA -0.033 4.318 4.350 0.001 0.000 0.312 590 T C 0.839 175.599 174.700 0.101 0.000 1.066 590 T CA 0.459 62.619 62.100 0.100 0.000 1.138 590 T CB 0.343 69.261 68.868 0.084 0.000 1.014 590 T HN 0.326 nan 8.240 nan 0.000 0.544 591 S N 3.647 119.402 115.700 0.093 0.000 3.667 591 S HA -0.126 4.345 4.470 0.001 0.000 0.405 591 S C -0.034 174.617 174.600 0.086 0.000 0.913 591 S CA 0.417 58.667 58.200 0.084 0.000 1.288 591 S CB -1.612 61.636 63.200 0.081 0.000 0.905 591 S HN 0.878 nan 8.310 nan 0.000 0.550 592 N N 0.237 118.985 118.700 0.080 0.000 3.343 592 N HA 0.447 5.187 4.740 0.001 0.000 0.330 592 N C 0.188 175.731 175.510 0.055 0.000 1.560 592 N CA -0.833 52.262 53.050 0.075 0.000 0.752 592 N CB 0.918 39.453 38.487 0.081 0.000 1.863 592 N HN 0.241 nan 8.380 nan 0.000 0.636 593 R N 0.465 120.992 120.500 0.045 0.000 2.700 593 R HA 0.412 4.753 4.340 0.001 0.000 0.377 593 R C -0.416 175.896 176.300 0.020 0.000 1.130 593 R CA -0.237 55.880 56.100 0.030 0.000 1.055 593 R CB 0.002 30.317 30.300 0.025 0.000 1.387 593 R HN 0.309 nan 8.270 nan 0.000 0.580 594 L N 0.994 122.234 121.223 0.028 0.000 2.455 594 L HA 0.038 4.379 4.340 0.001 0.000 0.272 594 L C 1.427 178.306 176.870 0.016 0.000 1.174 594 L CA 0.380 55.232 54.840 0.020 0.000 0.869 594 L CB 0.727 42.811 42.059 0.042 0.000 1.130 594 L HN 0.224 nan 8.230 nan 0.000 0.474 595 E N 2.416 122.615 120.200 -0.001 0.000 2.364 595 E HA 0.046 4.397 4.350 0.001 0.000 0.196 595 E C -0.155 176.438 176.600 -0.012 0.000 0.990 595 E CA 0.172 56.567 56.400 -0.009 0.000 0.886 595 E CB 0.513 30.203 29.700 -0.018 0.000 0.866 595 E HN 0.817 nan 8.360 nan 0.000 0.493 596 N N -1.799 116.892 118.700 -0.015 0.000 3.261 596 N HA 0.214 4.954 4.740 0.001 0.000 0.248 596 N C -1.269 174.220 175.510 -0.035 0.000 1.498 596 N CA -0.732 52.304 53.050 -0.024 0.000 0.884 596 N CB 1.538 39.998 38.487 -0.045 0.000 1.428 596 N HN -0.220 nan 8.380 nan 0.000 0.517 597 V N -0.210 119.661 119.914 -0.072 0.000 2.815 597 V HA 0.573 4.693 4.120 0.001 0.000 0.314 597 V C -0.809 175.188 176.094 -0.161 0.000 1.064 597 V CA -0.539 61.699 62.300 -0.103 0.000 0.952 597 V CB 1.506 33.252 31.823 -0.129 0.000 1.020 597 V HN 0.705 nan 8.190 nan 0.000 0.439 598 Q N -0.216 119.479 119.800 -0.175 0.000 2.309 598 Q HA 0.350 4.691 4.340 0.001 0.000 0.273 598 Q C 0.448 176.352 176.000 -0.160 0.000 1.040 598 Q CA -0.679 55.032 55.803 -0.154 0.000 0.834 598 Q CB 1.956 30.575 28.738 -0.199 0.000 1.345 598 Q HN 1.007 nan 8.270 nan 0.000 0.414 599 H N -0.258 118.792 119.070 -0.034 0.000 2.353 599 H HA -0.182 4.375 4.556 0.001 0.000 0.298 599 H C 1.496 176.838 175.328 0.022 0.000 1.103 599 H CA 1.686 57.793 56.048 0.098 0.000 1.293 599 H CB -0.026 29.793 29.762 0.096 0.000 1.372 599 H HN 0.254 nan 8.280 nan 0.000 0.501 600 K N 0.354 120.335 120.400 -0.697 0.000 2.163 600 K HA -0.270 4.050 4.320 0.001 0.000 0.210 600 K C 2.269 178.709 176.600 -0.267 0.000 1.048 600 K CA 1.986 58.022 56.287 -0.418 0.000 0.928 600 K CB -0.667 31.588 32.500 -0.409 0.000 0.716 600 K HN 0.572 nan 8.250 nan 0.000 0.459 601 M N -1.667 117.678 119.600 -0.425 0.000 2.213 601 M HA -0.015 4.466 4.480 0.001 0.000 0.263 601 M C 1.205 177.289 176.300 -0.361 0.000 1.062 601 M CA 1.742 56.704 55.300 -0.563 0.000 1.105 601 M CB -0.062 31.912 32.600 -1.044 0.000 1.385 601 M HN 0.264 nan 8.290 nan 0.000 0.417 602 F N 0.031 120.054 119.950 0.122 0.000 2.654 602 F HA 0.239 4.767 4.527 0.001 0.000 0.303 602 F C 1.141 177.009 175.800 0.113 0.000 1.099 602 F CA -0.685 57.392 58.000 0.127 0.000 1.270 602 F CB -0.491 38.550 39.000 0.069 0.000 1.024 602 F HN -0.174 nan 8.300 nan 0.000 0.548 603 K N 1.182 121.708 120.400 0.209 0.000 2.472 603 K HA 0.441 4.762 4.320 0.001 0.000 0.280 603 K C 1.201 177.913 176.600 0.186 0.000 1.028 603 K CA 0.562 56.948 56.287 0.165 0.000 1.045 603 K CB -0.648 31.911 32.500 0.098 0.000 0.902 603 K HN 0.701 nan 8.250 nan 0.000 0.478 604 G N 0.668 109.560 108.800 0.153 0.000 2.307 604 G HA2 -0.177 3.784 3.960 0.001 0.000 0.210 604 G HA3 -0.177 3.784 3.960 0.001 0.000 0.210 604 G C 0.336 175.295 174.900 0.099 0.000 1.005 604 G CA -0.015 45.170 45.100 0.142 0.000 0.634 604 G HN 0.798 nan 8.290 nan 0.000 0.496 605 L N 2.019 123.288 121.223 0.078 0.000 2.384 605 L HA 0.362 4.702 4.340 0.001 0.000 0.258 605 L C 1.414 178.284 176.870 -0.000 0.000 1.266 605 L CA -0.540 54.291 54.840 -0.015 0.000 1.162 605 L CB 0.666 42.660 42.059 -0.108 0.000 1.375 605 L HN 0.024 nan 8.230 nan 0.000 0.420 606 E N 0.162 120.370 120.200 0.014 0.000 2.347 606 E HA -0.051 4.299 4.350 0.001 0.000 0.196 606 E C 1.278 177.880 176.600 0.004 0.000 1.008 606 E CA 0.599 57.012 56.400 0.021 0.000 0.852 606 E CB 0.410 30.130 29.700 0.033 0.000 0.783 606 E HN 0.478 nan 8.360 nan 0.000 0.505 607 S N -0.273 115.417 115.700 -0.018 0.000 2.687 607 S HA 0.133 4.604 4.470 0.001 0.000 0.247 607 S C 0.378 174.950 174.600 -0.048 0.000 1.050 607 S CA -0.559 57.628 58.200 -0.023 0.000 1.063 607 S CB 0.650 63.840 63.200 -0.017 0.000 1.039 607 S HN 0.110 nan 8.310 nan 0.000 0.580 608 L N 3.005 124.183 121.223 -0.074 0.000 2.776 608 L HA -0.071 4.269 4.340 0.001 0.000 0.283 608 L C 0.825 177.636 176.870 -0.098 0.000 1.194 608 L CA 0.870 55.642 54.840 -0.114 0.000 0.947 608 L CB 0.428 42.388 42.059 -0.166 0.000 1.255 608 L HN -0.048 nan 8.230 nan 0.000 0.481 609 K N 1.666 122.011 120.400 -0.092 0.000 2.334 609 K HA 0.233 4.554 4.320 0.001 0.000 0.195 609 K C -0.179 176.363 176.600 -0.098 0.000 1.045 609 K CA 0.517 56.755 56.287 -0.080 0.000 1.004 609 K CB 0.598 33.062 32.500 -0.060 0.000 0.837 609 K HN 0.706 nan 8.250 nan 0.000 0.510 610 T N 0.605 115.090 114.554 -0.115 0.000 3.011 610 T HA 0.399 4.749 4.350 0.001 0.000 0.303 610 T C -1.927 172.688 174.700 -0.141 0.000 0.997 610 T CA -0.637 61.394 62.100 -0.115 0.000 1.007 610 T CB 1.470 70.287 68.868 -0.086 0.000 1.017 610 T HN -0.143 nan 8.240 nan 0.000 0.443 611 L N 4.314 125.443 121.223 -0.158 0.000 2.377 611 L HA 0.734 5.074 4.340 0.001 0.000 0.270 611 L C -1.048 175.763 176.870 -0.098 0.000 0.991 611 L CA -0.762 53.975 54.840 -0.171 0.000 0.851 611 L CB 1.299 43.184 42.059 -0.289 0.000 1.218 611 L HN 0.616 nan 8.230 nan 0.000 0.420 612 M N 5.412 124.985 119.600 -0.044 0.000 2.077 612 M HA 0.395 4.875 4.480 0.001 0.000 0.348 612 M C -0.169 176.161 176.300 0.050 0.000 1.252 612 M CA 0.383 55.685 55.300 0.003 0.000 1.096 612 M CB 0.721 33.330 32.600 0.014 0.000 1.568 612 M HN 0.615 nan 8.290 nan 0.000 0.456 613 L N 2.832 124.097 121.223 0.070 0.000 3.122 613 L HA 0.362 4.702 4.340 0.001 0.000 0.274 613 L C 0.667 177.607 176.870 0.117 0.000 1.222 613 L CA -0.288 54.624 54.840 0.119 0.000 1.028 613 L CB -0.014 42.147 42.059 0.169 0.000 1.386 613 L HN 0.605 nan 8.230 nan 0.000 0.578 614 R N 0.688 121.256 120.500 0.114 0.000 2.619 614 R HA -0.076 4.265 4.340 0.001 0.000 0.268 614 R C 0.477 176.848 176.300 0.117 0.000 0.990 614 R CA 0.961 57.147 56.100 0.143 0.000 1.092 614 R CB 0.352 30.750 30.300 0.165 0.000 0.935 614 R HN 0.259 nan 8.270 nan 0.000 0.415 615 S N 1.322 117.079 115.700 0.095 0.000 3.698 615 S HA -0.159 4.312 4.470 0.001 0.000 0.338 615 S C -0.068 174.564 174.600 0.052 0.000 1.089 615 S CA 0.982 59.218 58.200 0.060 0.000 0.991 615 S CB -1.166 62.086 63.200 0.086 0.000 0.909 615 S HN 0.806 nan 8.310 nan 0.000 0.485 616 N N 0.540 119.271 118.700 0.052 0.000 2.669 616 N HA 0.397 5.138 4.740 0.001 0.000 0.306 616 N C 0.784 176.308 175.510 0.022 0.000 1.352 616 N CA -0.528 52.551 53.050 0.048 0.000 0.886 616 N CB 0.375 38.904 38.487 0.070 0.000 1.107 616 N HN 0.223 nan 8.380 nan 0.000 0.534 617 R N 0.206 120.718 120.500 0.020 0.000 2.668 617 R HA 0.404 4.744 4.340 0.001 0.000 0.435 617 R C -0.577 175.721 176.300 -0.003 0.000 1.059 617 R CA -0.266 55.834 56.100 -0.000 0.000 1.073 617 R CB 0.067 30.365 30.300 -0.003 0.000 1.401 617 R HN 0.425 nan 8.270 nan 0.000 0.590 618 I N 1.629 122.207 120.570 0.012 0.000 2.662 618 I HA -0.110 4.061 4.170 0.001 0.000 0.285 618 I C 1.797 177.908 176.117 -0.010 0.000 1.161 618 I CA 0.643 61.953 61.300 0.017 0.000 1.415 618 I CB 1.235 39.271 38.000 0.061 0.000 1.385 618 I HN 0.283 nan 8.210 nan 0.000 0.552 619 T N 1.671 116.215 114.554 -0.018 0.000 3.067 619 T HA 0.097 4.447 4.350 0.001 0.000 0.257 619 T C 0.426 175.109 174.700 -0.028 0.000 1.105 619 T CA 0.211 62.291 62.100 -0.034 0.000 1.104 619 T CB -0.254 68.593 68.868 -0.034 0.000 0.925 619 T HN 0.765 nan 8.240 nan 0.000 0.498 620 C N -0.789 118.508 119.300 -0.005 0.000 3.292 620 C HA 0.773 5.233 4.460 0.001 0.000 0.338 620 C C -1.074 173.939 174.990 0.037 0.000 1.323 620 C CA -1.311 57.718 59.018 0.018 0.000 1.232 620 C CB 1.226 28.966 27.740 0.000 0.000 1.517 620 C HN 0.139 nan 8.230 nan 0.000 0.470 621 V N 2.168 122.125 119.914 0.071 0.000 2.435 621 V HA 0.755 4.876 4.120 0.001 0.000 0.290 621 V C 1.085 177.158 176.094 -0.035 0.000 1.030 621 V CA 0.821 63.149 62.300 0.046 0.000 0.881 621 V CB 1.496 33.426 31.823 0.178 0.000 0.983 621 V HN 1.368 nan 8.190 nan 0.000 0.445 622 G N 2.280 111.021 108.800 -0.099 0.000 2.476 622 G HA2 0.172 4.132 3.960 0.001 0.000 0.286 622 G HA3 0.172 4.132 3.960 0.001 0.000 0.286 622 G C 0.938 175.753 174.900 -0.141 0.000 1.177 622 G CA -0.292 44.743 45.100 -0.108 0.000 0.870 622 G HN 0.765 nan 8.290 nan 0.000 0.528 623 N N 0.067 118.684 118.700 -0.138 0.000 2.513 623 N HA -0.116 4.624 4.740 0.001 0.000 0.187 623 N C -0.108 175.314 175.510 -0.147 0.000 1.056 623 N CA 1.506 54.451 53.050 -0.175 0.000 0.907 623 N CB 0.076 38.463 38.487 -0.168 0.000 0.954 623 N HN 0.499 nan 8.380 nan 0.000 0.445 624 D N -1.916 118.415 120.400 -0.115 0.000 3.220 624 D HA 0.197 4.837 4.640 0.001 0.000 0.309 624 D C -0.196 176.063 176.300 -0.068 0.000 1.276 624 D CA -0.545 53.396 54.000 -0.098 0.000 0.736 624 D CB 0.065 40.784 40.800 -0.136 0.000 1.304 624 D HN -0.165 nan 8.370 nan 0.000 0.582 625 S N -0.609 114.980 115.700 -0.184 0.000 2.428 625 S HA 0.105 4.576 4.470 0.001 0.000 0.230 625 S C 0.590 174.916 174.600 -0.456 0.000 1.014 625 S CA 0.542 58.498 58.200 -0.407 0.000 0.957 625 S CB -0.149 62.606 63.200 -0.742 0.000 0.784 625 S HN 0.455 nan 8.310 nan 0.000 0.499 626 F N 0.377 120.417 119.950 0.149 0.000 2.724 626 F HA 0.442 4.969 4.527 0.001 0.000 0.310 626 F C 0.442 176.296 175.800 0.089 0.000 1.107 626 F CA -0.594 57.499 58.000 0.156 0.000 1.218 626 F CB 0.285 39.367 39.000 0.137 0.000 1.042 626 F HN -0.008 nan 8.300 nan 0.000 0.540 627 I N 1.249 121.899 120.570 0.132 0.000 2.948 627 I HA -0.094 4.076 4.170 0.001 0.000 0.303 627 I C 1.516 177.675 176.117 0.071 0.000 1.224 627 I CA 1.744 63.033 61.300 -0.017 0.000 1.442 627 I CB 0.315 38.127 38.000 -0.313 0.000 1.328 627 I HN 0.590 nan 8.210 nan 0.000 0.578 628 G N 5.548 114.368 108.800 0.034 0.000 2.199 628 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 628 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 628 G C 0.374 175.319 174.900 0.076 0.000 0.982 628 G CA -0.133 45.007 45.100 0.066 0.000 0.632 628 G HN 0.531 nan 8.290 nan 0.000 0.529 629 L N 2.755 124.022 121.223 0.074 0.000 2.796 629 L HA 0.275 4.615 4.340 0.001 0.000 0.235 629 L C 1.925 178.791 176.870 -0.007 0.000 1.344 629 L CA 0.368 55.222 54.840 0.023 0.000 1.245 629 L CB 0.224 42.278 42.059 -0.009 0.000 1.556 629 L HN 0.333 nan 8.230 nan 0.000 0.423 630 S N -2.719 112.987 115.700 0.009 0.000 2.555 630 S HA -0.072 4.399 4.470 0.001 0.000 0.230 630 S C 1.658 176.278 174.600 0.033 0.000 0.978 630 S CA 0.478 58.691 58.200 0.021 0.000 0.934 630 S CB 0.205 63.457 63.200 0.087 0.000 0.766 630 S HN 0.461 nan 8.310 nan 0.000 0.533 631 S N 0.478 116.180 115.700 0.004 0.000 2.505 631 S HA 0.262 4.732 4.470 0.001 0.000 0.216 631 S C 0.600 175.181 174.600 -0.032 0.000 1.018 631 S CA -0.062 58.136 58.200 -0.004 0.000 0.911 631 S CB 0.349 63.545 63.200 -0.006 0.000 0.818 631 S HN 0.557 nan 8.310 nan 0.000 0.497 632 V N 4.269 124.147 119.914 -0.061 0.000 2.585 632 V HA 0.271 4.391 4.120 0.001 0.000 0.296 632 V C 0.832 176.879 176.094 -0.078 0.000 1.035 632 V CA 0.054 62.297 62.300 -0.094 0.000 1.084 632 V CB 0.840 32.571 31.823 -0.153 0.000 0.953 632 V HN 0.539 nan 8.190 nan 0.000 0.483 633 R N 4.678 125.133 120.500 -0.075 0.000 2.365 633 R HA 0.459 4.799 4.340 0.001 0.000 0.223 633 R C -0.033 176.220 176.300 -0.079 0.000 0.899 633 R CA -0.257 55.805 56.100 -0.063 0.000 1.059 633 R CB 0.356 30.630 30.300 -0.045 0.000 1.086 633 R HN 0.608 nan 8.270 nan 0.000 0.522 634 L N 1.864 123.028 121.223 -0.099 0.000 2.491 634 L HA 0.456 4.796 4.340 0.001 0.000 0.267 634 L C -1.978 174.809 176.870 -0.139 0.000 0.971 634 L CA -1.350 53.426 54.840 -0.106 0.000 0.857 634 L CB 2.108 44.117 42.059 -0.083 0.000 1.226 634 L HN 0.101 nan 8.230 nan 0.000 0.408 635 L N 3.993 125.115 121.223 -0.168 0.000 2.343 635 L HA 0.562 4.903 4.340 0.001 0.000 0.278 635 L C -0.782 176.004 176.870 -0.139 0.000 0.996 635 L CA 0.207 54.922 54.840 -0.209 0.000 0.831 635 L CB 1.952 43.789 42.059 -0.369 0.000 1.232 635 L HN 0.487 nan 8.230 nan 0.000 0.413 636 S N 5.056 120.712 115.700 -0.073 0.000 2.429 636 S HA 0.557 5.028 4.470 0.001 0.000 0.302 636 S C 0.364 174.999 174.600 0.059 0.000 1.115 636 S CA -0.510 57.693 58.200 0.005 0.000 1.095 636 S CB 0.427 63.643 63.200 0.027 0.000 0.987 636 S HN 0.742 nan 8.310 nan 0.000 0.474 637 L N 4.882 126.165 121.223 0.100 0.000 2.965 637 L HA 0.323 4.663 4.340 0.001 0.000 0.254 637 L C -0.071 176.885 176.870 0.143 0.000 1.220 637 L CA -0.394 54.526 54.840 0.134 0.000 1.023 637 L CB -0.153 42.005 42.059 0.165 0.000 1.355 637 L HN 0.683 nan 8.230 nan 0.000 0.545 638 Y N 1.512 121.837 120.300 0.041 0.000 2.578 638 Y HA -0.071 4.480 4.550 0.001 0.000 0.339 638 Y C 1.050 176.968 175.900 0.030 0.000 1.231 638 Y CA 0.315 58.438 58.100 0.037 0.000 1.461 638 Y CB 0.358 38.834 38.460 0.027 0.000 1.323 638 Y HN 0.292 nan 8.280 nan 0.000 0.590 639 D N 2.647 122.618 120.400 -0.716 0.000 2.689 639 D HA -0.281 4.359 4.640 0.001 0.000 0.237 639 D C -0.572 175.607 176.300 -0.202 0.000 1.148 639 D CA 1.100 54.787 54.000 -0.522 0.000 0.656 639 D CB -1.025 39.509 40.800 -0.444 0.000 1.050 639 D HN 0.755 nan 8.370 nan 0.000 0.426 640 N N -0.424 118.183 118.700 -0.154 0.000 2.737 640 N HA 0.322 5.063 4.740 0.001 0.000 0.292 640 N C 0.419 175.855 175.510 -0.122 0.000 1.367 640 N CA -0.247 52.749 53.050 -0.090 0.000 0.818 640 N CB 0.226 38.695 38.487 -0.030 0.000 1.109 640 N HN 0.123 nan 8.380 nan 0.000 0.466 641 Q N 0.526 120.259 119.800 -0.112 0.000 2.038 641 Q HA 0.430 4.770 4.340 0.001 0.000 0.240 641 Q C -1.223 174.688 176.000 -0.148 0.000 0.831 641 Q CA -0.115 55.616 55.803 -0.120 0.000 1.068 641 Q CB 0.057 28.751 28.738 -0.073 0.000 1.241 641 Q HN 0.408 nan 8.270 nan 0.000 0.435 642 I N -0.173 120.264 120.570 -0.220 0.000 2.575 642 I HA 0.147 4.318 4.170 0.001 0.000 0.285 642 I C 1.007 176.922 176.117 -0.337 0.000 1.085 642 I CA 0.298 61.462 61.300 -0.227 0.000 1.403 642 I CB 1.558 39.437 38.000 -0.201 0.000 1.409 642 I HN 0.116 nan 8.210 nan 0.000 0.557 643 T N 2.240 116.707 114.554 -0.145 0.000 3.114 643 T HA 0.113 4.463 4.350 0.001 0.000 0.240 643 T C 0.511 175.267 174.700 0.095 0.000 0.983 643 T CA 0.586 62.652 62.100 -0.057 0.000 1.151 643 T CB 0.448 69.294 68.868 -0.037 0.000 0.974 643 T HN 0.824 nan 8.240 nan 0.000 0.442 644 T N -0.429 114.195 114.554 0.117 0.000 2.742 644 T HA 0.767 5.117 4.350 0.001 0.000 0.282 644 T C -1.375 173.461 174.700 0.227 0.000 1.025 644 T CA -0.715 61.513 62.100 0.214 0.000 1.020 644 T CB 1.918 70.884 68.868 0.164 0.000 1.317 644 T HN -0.083 nan 8.240 nan 0.000 0.538 645 V N 0.700 120.773 119.914 0.265 0.000 2.612 645 V HA 0.705 4.826 4.120 0.001 0.000 0.301 645 V C 0.442 176.752 176.094 0.359 0.000 1.059 645 V CA -1.124 61.327 62.300 0.251 0.000 0.886 645 V CB 1.103 33.072 31.823 0.244 0.000 1.007 645 V HN 1.395 nan 8.190 nan 0.000 0.426 646 A N 6.741 129.630 122.820 0.114 0.000 2.483 646 A HA 0.565 4.885 4.320 0.001 0.000 0.238 646 A C -2.369 174.966 177.584 -0.415 0.000 1.070 646 A CA -0.806 51.200 52.037 -0.051 0.000 0.770 646 A CB -0.285 18.636 19.000 -0.131 0.000 1.008 646 A HN 0.637 nan 8.150 nan 0.000 0.497 647 P HA 0.171 nan 4.420 nan 0.000 0.262 647 P C 0.969 177.553 177.300 -1.193 0.000 1.182 647 P CA 2.037 63.950 63.100 -1.979 0.000 0.761 647 P CB 0.396 31.387 31.700 -1.182 0.000 0.795 648 G N 3.094 111.142 108.800 -1.253 0.000 2.168 648 G HA2 -0.321 3.639 3.960 0.001 0.000 0.257 648 G HA3 -0.321 3.639 3.960 0.001 0.000 0.257 648 G C 1.151 175.776 174.900 -0.458 0.000 0.997 648 G CA 0.347 45.093 45.100 -0.589 0.000 0.708 648 G HN 0.677 nan 8.290 nan 0.000 0.520 649 A N -0.882 121.565 122.820 -0.622 0.000 2.076 649 A HA 0.308 4.629 4.320 0.001 0.000 0.220 649 A C 1.843 179.212 177.584 -0.358 0.000 1.160 649 A CA 1.925 53.633 52.037 -0.547 0.000 0.653 649 A CB -0.318 18.196 19.000 -0.810 0.000 0.801 649 A HN 0.848 nan 8.150 nan 0.000 0.455 650 F N -1.576 118.294 119.950 -0.134 0.000 2.724 650 F HA 0.087 4.615 4.527 0.001 0.000 0.306 650 F C 1.431 177.230 175.800 -0.001 0.000 1.100 650 F CA -0.302 57.650 58.000 -0.080 0.000 1.255 650 F CB 0.262 39.113 39.000 -0.248 0.000 1.072 650 F HN 0.044 nan 8.300 nan 0.000 0.589 651 D N 0.516 120.982 120.400 0.110 0.000 2.203 651 D HA -0.221 4.419 4.640 0.001 0.000 0.199 651 D C 2.412 178.728 176.300 0.026 0.000 0.997 651 D CA 2.039 56.122 54.000 0.139 0.000 0.863 651 D CB -0.609 40.230 40.800 0.065 0.000 0.928 651 D HN 0.215 nan 8.370 nan 0.000 0.458 652 T N -0.198 114.325 114.554 -0.052 0.000 2.684 652 T HA -0.140 4.211 4.350 0.001 0.000 0.267 652 T C 1.187 175.627 174.700 -0.433 0.000 1.036 652 T CA 0.507 62.473 62.100 -0.223 0.000 1.148 652 T CB -0.398 68.419 68.868 -0.085 0.000 0.863 652 T HN 0.129 nan 8.240 nan 0.000 0.436 653 L N 2.151 123.292 121.223 -0.137 0.000 2.449 653 L HA 0.151 4.492 4.340 0.001 0.000 0.266 653 L C 1.166 178.016 176.870 -0.033 0.000 1.321 653 L CA -0.016 54.776 54.840 -0.080 0.000 1.194 653 L CB -0.624 41.438 42.059 0.005 0.000 1.384 653 L HN 0.469 nan 8.230 nan 0.000 0.438 654 H N -0.843 118.267 119.070 0.066 0.000 2.518 654 H HA -0.088 4.468 4.556 0.001 0.000 0.289 654 H C 1.920 177.268 175.328 0.034 0.000 1.051 654 H CA 0.853 56.935 56.048 0.056 0.000 1.280 654 H CB 0.411 30.199 29.762 0.042 0.000 1.380 654 H HN 0.497 nan 8.280 nan 0.000 0.566 655 S N 0.182 115.948 115.700 0.111 0.000 2.524 655 S HA 0.067 4.538 4.470 0.001 0.000 0.215 655 S C 0.304 174.914 174.600 0.017 0.000 0.986 655 S CA -0.409 57.824 58.200 0.054 0.000 0.911 655 S CB 0.134 63.350 63.200 0.028 0.000 0.805 655 S HN 0.123 nan 8.310 nan 0.000 0.501 656 L N 3.414 124.647 121.223 0.016 0.000 2.660 656 L HA 0.036 4.376 4.340 0.001 0.000 0.272 656 L C 1.015 177.873 176.870 -0.021 0.000 1.194 656 L CA 0.616 55.446 54.840 -0.016 0.000 0.945 656 L CB 0.297 42.356 42.059 0.000 0.000 1.212 656 L HN 0.183 nan 8.230 nan 0.000 0.490 657 S N 0.683 116.356 115.700 -0.044 0.000 2.619 657 S HA 0.246 4.717 4.470 0.001 0.000 0.238 657 S C 0.510 175.073 174.600 -0.062 0.000 1.068 657 S CA 0.062 58.233 58.200 -0.050 0.000 0.926 657 S CB 0.290 63.465 63.200 -0.042 0.000 0.864 657 S HN 0.576 nan 8.310 nan 0.000 0.493 658 T N 3.258 117.770 114.554 -0.070 0.000 2.892 658 T HA 0.621 4.971 4.350 0.001 0.000 0.311 658 T C -1.580 173.067 174.700 -0.089 0.000 1.033 658 T CA -0.322 61.735 62.100 -0.072 0.000 0.991 658 T CB 1.553 70.383 68.868 -0.065 0.000 0.981 658 T HN 0.249 nan 8.240 nan 0.000 0.457 659 L N 4.141 125.311 121.223 -0.087 0.000 2.294 659 L HA 0.592 4.933 4.340 0.001 0.000 0.283 659 L C -0.491 176.350 176.870 -0.049 0.000 1.015 659 L CA -0.560 54.211 54.840 -0.115 0.000 0.831 659 L CB 1.059 43.010 42.059 -0.181 0.000 1.217 659 L HN 0.408 nan 8.230 nan 0.000 0.420 660 N N 5.243 123.931 118.700 -0.019 0.000 2.462 660 N HA 0.240 4.980 4.740 0.001 0.000 0.242 660 N C 0.220 175.807 175.510 0.129 0.000 1.010 660 N CA -0.097 52.987 53.050 0.057 0.000 0.939 660 N CB 0.765 39.288 38.487 0.061 0.000 1.127 660 N HN 0.808 nan 8.380 nan 0.000 0.509 661 L N 2.915 124.235 121.223 0.162 0.000 2.607 661 L HA 0.241 4.581 4.340 0.001 0.000 0.228 661 L C 0.760 177.810 176.870 0.301 0.000 1.123 661 L CA -0.096 54.900 54.840 0.261 0.000 0.890 661 L CB -0.002 42.252 42.059 0.325 0.000 1.103 661 L HN 0.359 nan 8.230 nan 0.000 0.468 662 L N 0.713 122.110 121.223 0.289 0.000 2.492 662 L HA 0.080 4.420 4.340 0.001 0.000 0.280 662 L C 1.233 178.145 176.870 0.070 0.000 1.240 662 L CA 0.513 55.520 54.840 0.277 0.000 0.831 662 L CB 0.048 42.331 42.059 0.373 0.000 1.100 662 L HN 0.271 nan 8.230 nan 0.000 0.505 663 A N 1.748 124.553 122.820 -0.026 0.000 3.002 663 A HA -0.173 4.148 4.320 0.001 0.000 0.272 663 A C -0.089 177.346 177.584 -0.247 0.000 1.421 663 A CA 0.321 52.211 52.037 -0.246 0.000 0.766 663 A CB -2.308 16.256 19.000 -0.728 0.000 1.034 663 A HN 0.823 nan 8.150 nan 0.000 0.541 664 N N 0.062 118.650 118.700 -0.187 0.000 2.225 664 N HA 0.534 5.274 4.740 0.001 0.000 0.298 664 N C -3.085 172.217 175.510 -0.347 0.000 1.076 664 N CA -1.412 51.430 53.050 -0.347 0.000 0.792 664 N CB 2.384 40.508 38.487 -0.604 0.000 1.498 664 N HN 0.156 nan 8.380 nan 0.000 0.474 665 P HA 0.196 nan 4.420 nan 0.000 0.231 665 P C -0.587 176.613 177.300 -0.167 0.000 1.811 665 P CA -0.164 62.839 63.100 -0.162 0.000 1.051 665 P CB -0.948 30.686 31.700 -0.110 0.000 1.951 666 F N 1.618 121.577 119.950 0.014 0.000 2.608 666 F HA 0.019 4.547 4.527 0.001 0.000 0.380 666 F C 1.536 177.354 175.800 0.030 0.000 1.083 666 F CA 0.203 58.220 58.000 0.028 0.000 1.266 666 F CB 0.167 39.188 39.000 0.034 0.000 1.076 666 F HN 0.165 nan 8.300 nan 0.000 0.574 667 N N 3.775 122.610 118.700 0.225 0.000 2.437 667 N HA 0.116 4.857 4.740 0.001 0.000 0.243 667 N C -1.027 174.610 175.510 0.212 0.000 1.041 667 N CA -0.378 52.771 53.050 0.165 0.000 0.940 667 N CB 0.686 39.248 38.487 0.125 0.000 1.133 667 N HN 0.561 nan 8.380 nan 0.000 0.506 668 c N 4.528 123.224 118.600 0.161 0.000 3.247 668 c HA 0.163 4.734 4.570 0.001 0.000 0.573 668 c C 0.735 174.992 174.090 0.280 0.000 1.106 668 c CA -0.973 55.497 56.329 0.234 0.000 1.209 668 c CB -2.571 39.939 42.510 -0.001 0.000 1.460 668 c HN 0.632 nan 8.230 nan 0.000 0.634 669 N N 0.099 119.001 118.700 0.338 0.000 2.448 669 N HA 0.137 4.877 4.740 0.001 0.000 0.274 669 N C 1.243 176.998 175.510 0.409 0.000 1.239 669 N CA -0.739 52.517 53.050 0.343 0.000 0.982 669 N CB -0.047 38.636 38.487 0.327 0.000 1.199 669 N HN 0.440 nan 8.380 nan 0.000 0.576 670 c N -2.304 116.476 118.600 0.300 0.000 2.409 670 c HA -0.030 4.541 4.570 0.001 0.000 0.288 670 c C 1.933 176.051 174.090 0.046 0.000 1.395 670 c CA 0.134 56.557 56.329 0.157 0.000 1.792 670 c CB -2.039 40.479 42.510 0.014 0.000 1.847 670 c HN 0.614 nan 8.230 nan 0.000 0.534 671 Y N -0.066 120.314 120.300 0.134 0.000 2.509 671 Y HA 0.198 4.748 4.550 0.001 0.000 0.293 671 Y C 2.207 178.199 175.900 0.152 0.000 1.133 671 Y CA 0.987 59.166 58.100 0.131 0.000 1.283 671 Y CB -0.145 38.388 38.460 0.121 0.000 1.001 671 Y HN 0.331 nan 8.280 nan 0.000 0.555 672 L N -1.254 120.068 121.223 0.166 0.000 2.808 672 L HA 0.417 4.758 4.340 0.001 0.000 0.246 672 L C 2.007 178.493 176.870 -0.639 0.000 1.153 672 L CA 0.298 55.069 54.840 -0.115 0.000 0.956 672 L CB -0.383 41.678 42.059 0.002 0.000 1.270 672 L HN 0.052 nan 8.230 nan 0.000 0.528 673 A N 0.856 123.239 122.820 -0.728 0.000 1.915 673 A HA -0.266 4.055 4.320 0.001 0.000 0.220 673 A C 2.036 179.207 177.584 -0.689 0.000 1.198 673 A CA 2.406 53.713 52.037 -1.216 0.000 0.647 673 A CB -1.216 17.496 19.000 -0.480 0.000 0.825 673 A HN 0.773 nan 8.150 nan 0.000 0.456 674 W N -0.281 120.814 121.300 -0.341 0.000 2.374 674 W HA -0.095 4.565 4.660 0.001 0.000 0.288 674 W C 1.432 177.895 176.519 -0.093 0.000 1.218 674 W CA 1.238 58.482 57.345 -0.168 0.000 1.245 674 W CB -1.063 28.326 29.460 -0.118 0.000 1.126 674 W HN 0.305 nan 8.180 nan 0.000 0.545 675 L N 2.975 123.274 121.223 -1.541 0.000 2.093 675 L HA 0.107 4.448 4.340 0.001 0.000 0.208 675 L C 2.655 179.233 176.870 -0.487 0.000 1.085 675 L CA 2.592 56.607 54.840 -1.376 0.000 0.755 675 L CB -1.308 39.975 42.059 -1.294 0.000 0.904 675 L HN 0.057 nan 8.230 nan 0.000 0.435 676 G N -0.816 107.730 108.800 -0.422 0.000 2.628 676 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 676 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 676 G C 1.462 176.330 174.900 -0.053 0.000 1.240 676 G CA 0.869 45.875 45.100 -0.156 0.000 0.792 676 G HN 0.435 nan 8.290 nan 0.000 0.593 677 E N -0.369 119.817 120.200 -0.024 0.000 2.049 677 E HA -0.211 4.140 4.350 0.001 0.000 0.198 677 E C 2.101 178.776 176.600 0.125 0.000 1.007 677 E CA 1.490 57.930 56.400 0.067 0.000 0.809 677 E CB -0.400 29.369 29.700 0.115 0.000 0.749 677 E HN 0.630 nan 8.360 nan 0.000 0.450 678 W N 1.537 122.841 121.300 0.006 0.000 2.321 678 W HA -0.205 4.456 4.660 0.001 0.000 0.306 678 W C 2.140 178.664 176.519 0.009 0.000 1.217 678 W CA 1.561 58.949 57.345 0.072 0.000 1.257 678 W CB -0.475 29.087 29.460 0.170 0.000 1.145 678 W HN 0.016 nan 8.180 nan 0.000 0.509 679 L N 0.636 121.926 121.223 0.111 0.000 2.046 679 L HA -0.217 4.123 4.340 0.001 0.000 0.208 679 L C 2.771 179.544 176.870 -0.162 0.000 1.077 679 L CA 2.080 56.880 54.840 -0.066 0.000 0.747 679 L CB -0.979 41.081 42.059 0.001 0.000 0.896 679 L HN 0.082 nan 8.230 nan 0.000 0.432 680 R N -0.095 120.349 120.500 -0.092 0.000 2.307 680 R HA -0.101 4.239 4.340 0.001 0.000 0.199 680 R C 1.852 178.084 176.300 -0.113 0.000 1.000 680 R CA 0.902 56.950 56.100 -0.087 0.000 1.023 680 R CB -0.025 30.251 30.300 -0.040 0.000 0.908 680 R HN 0.196 nan 8.270 nan 0.000 0.473 681 K N 0.526 120.833 120.400 -0.156 0.000 2.244 681 K HA 0.162 4.482 4.320 0.001 0.000 0.200 681 K C 0.079 176.536 176.600 -0.239 0.000 1.052 681 K CA 0.317 56.514 56.287 -0.150 0.000 0.980 681 K CB 0.625 33.074 32.500 -0.085 0.000 0.838 681 K HN -0.105 nan 8.250 nan 0.000 0.481 682 K N 1.848 121.981 120.400 -0.446 0.000 2.250 682 K HA 0.126 4.446 4.320 0.001 0.000 0.285 682 K C -0.489 175.891 176.600 -0.368 0.000 1.097 682 K CA -0.043 55.936 56.287 -0.513 0.000 0.913 682 K CB 1.092 32.989 32.500 -1.006 0.000 1.179 682 K HN 0.094 nan 8.250 nan 0.000 0.462 683 R N 1.983 122.348 120.500 -0.225 0.000 3.072 683 R HA 0.216 4.556 4.340 0.001 0.000 0.220 683 R C 0.324 176.527 176.300 -0.161 0.000 1.627 683 R CA 0.831 56.835 56.100 -0.161 0.000 1.079 683 R CB -1.460 28.774 30.300 -0.109 0.000 1.217 683 R HN 0.586 nan 8.270 nan 0.000 0.615 684 I N 0.072 120.527 120.570 -0.192 0.000 2.644 684 I HA 0.582 4.752 4.170 0.001 0.000 0.291 684 I C 0.238 176.280 176.117 -0.124 0.000 1.180 684 I CA -1.271 59.935 61.300 -0.156 0.000 1.040 684 I CB 1.899 39.790 38.000 -0.182 0.000 1.255 684 I HN 0.451 nan 8.210 nan 0.000 0.422 685 V N 3.789 123.651 119.914 -0.086 0.000 2.493 685 V HA 0.390 4.511 4.120 0.001 0.000 0.292 685 V C 1.114 177.178 176.094 -0.051 0.000 1.016 685 V CA 0.901 63.163 62.300 -0.065 0.000 1.097 685 V CB -0.114 31.676 31.823 -0.054 0.000 0.947 685 V HN 1.023 nan 8.190 nan 0.000 0.479 686 T N 0.306 114.838 114.554 -0.035 0.000 2.966 686 T HA 0.399 4.749 4.350 0.001 0.000 0.254 686 T C 1.508 176.221 174.700 0.021 0.000 0.961 686 T CA 0.480 62.577 62.100 -0.005 0.000 0.915 686 T CB 0.820 69.688 68.868 -0.000 0.000 1.186 686 T HN 1.446 nan 8.240 nan 0.000 0.505 687 G N 2.300 111.103 108.800 0.007 0.000 2.205 687 G HA2 -0.320 3.641 3.960 0.001 0.000 0.261 687 G HA3 -0.320 3.641 3.960 0.001 0.000 0.261 687 G C 0.268 175.185 174.900 0.029 0.000 0.980 687 G CA 0.270 45.382 45.100 0.020 0.000 0.632 687 G HN 0.753 nan 8.290 nan 0.000 0.533 688 N N -0.714 117.998 118.700 0.021 0.000 2.890 688 N HA -0.079 4.662 4.740 0.001 0.000 0.257 688 N C -2.278 173.248 175.510 0.026 0.000 1.111 688 N CA 0.836 53.892 53.050 0.011 0.000 0.669 688 N CB -0.772 37.719 38.487 0.005 0.000 0.950 688 N HN 0.506 nan 8.380 nan 0.000 0.568 689 P HA 0.173 nan 4.420 nan 0.000 0.269 689 P C -0.242 177.079 177.300 0.034 0.000 1.209 689 P CA 0.347 63.488 63.100 0.069 0.000 0.776 689 P CB 0.578 32.266 31.700 -0.021 0.000 0.876 690 R N 1.060 121.625 120.500 0.109 0.000 2.711 690 R HA 0.482 4.823 4.340 0.001 0.000 0.284 690 R C -0.567 175.808 176.300 0.126 0.000 0.968 690 R CA -0.710 55.434 56.100 0.073 0.000 0.924 690 R CB 1.065 31.400 30.300 0.058 0.000 1.162 690 R HN 0.483 nan 8.270 nan 0.000 0.465 691 c N 1.909 120.544 118.600 0.058 0.000 2.662 691 c HA 0.059 4.630 4.570 0.001 0.000 0.420 691 c C 1.463 175.586 174.090 0.055 0.000 1.314 691 c CA -0.063 56.309 56.329 0.071 0.000 1.963 691 c CB 0.789 43.270 42.510 -0.048 0.000 2.686 691 c HN 0.810 nan 8.230 nan 0.000 0.609 692 Q N 0.631 120.477 119.800 0.077 0.000 2.391 692 Q HA 0.255 4.596 4.340 0.001 0.000 0.243 692 Q C 0.180 176.200 176.000 0.033 0.000 0.874 692 Q CA 1.065 56.894 55.803 0.043 0.000 0.950 692 Q CB 0.271 29.031 28.738 0.037 0.000 1.103 692 Q HN 0.683 nan 8.270 nan 0.000 0.544 693 K N 0.323 120.747 120.400 0.041 0.000 2.340 693 K HA 0.479 4.799 4.320 0.001 0.000 0.244 693 K C -2.669 173.923 176.600 -0.014 0.000 0.973 693 K CA -2.616 53.698 56.287 0.046 0.000 0.828 693 K CB 1.891 34.434 32.500 0.070 0.000 1.226 693 K HN -0.104 nan 8.250 nan 0.000 0.437 694 P HA 0.017 nan 4.420 nan 0.000 0.276 694 P C 0.247 177.617 177.300 0.116 0.000 1.244 694 P CA -0.184 62.994 63.100 0.130 0.000 0.801 694 P CB 0.294 32.132 31.700 0.229 0.000 1.006 695 Y N 0.697 121.009 120.300 0.019 0.000 2.108 695 Y HA -0.331 4.219 4.550 0.001 0.000 0.274 695 Y C 1.912 177.839 175.900 0.044 0.000 1.229 695 Y CA 1.487 59.613 58.100 0.042 0.000 1.129 695 Y CB -2.056 36.455 38.460 0.085 0.000 0.946 695 Y HN 0.249 nan 8.280 nan 0.000 0.509 696 F N 0.307 119.679 119.950 -0.963 0.000 2.771 696 F HA 0.222 4.749 4.527 0.001 0.000 0.299 696 F C 0.815 176.411 175.800 -0.340 0.000 1.177 696 F CA 0.406 57.951 58.000 -0.759 0.000 1.450 696 F CB -0.352 38.100 39.000 -0.914 0.000 1.114 696 F HN 0.113 nan 8.300 nan 0.000 0.587 697 L N 0.419 121.264 121.223 -0.630 0.000 3.184 697 L HA 0.236 4.577 4.340 0.001 0.000 0.283 697 L C 0.538 177.263 176.870 -0.242 0.000 1.218 697 L CA -0.394 54.158 54.840 -0.480 0.000 1.028 697 L CB 0.006 41.659 42.059 -0.677 0.000 1.400 697 L HN -0.056 nan 8.230 nan 0.000 0.591 698 K N 1.609 121.917 120.400 -0.153 0.000 2.447 698 K HA -0.076 4.244 4.320 0.001 0.000 0.281 698 K C 0.504 177.079 176.600 -0.043 0.000 1.031 698 K CA 0.509 56.761 56.287 -0.060 0.000 1.019 698 K CB 0.392 32.889 32.500 -0.005 0.000 0.918 698 K HN 0.042 nan 8.250 nan 0.000 0.476 699 E N 1.764 121.952 120.200 -0.020 0.000 3.413 699 E HA -0.196 4.154 4.350 0.001 0.000 0.300 699 E C -1.094 175.495 176.600 -0.018 0.000 0.891 699 E CA 0.676 57.073 56.400 -0.004 0.000 1.050 699 E CB -1.162 28.539 29.700 0.002 0.000 1.534 699 E HN 0.577 nan 8.360 nan 0.000 0.436 700 I N 1.024 121.568 120.570 -0.044 0.000 2.392 700 I HA 0.330 4.501 4.170 0.001 0.000 0.295 700 I C -2.110 173.982 176.117 -0.042 0.000 0.985 700 I CA -2.362 58.905 61.300 -0.054 0.000 1.221 700 I CB 1.361 39.303 38.000 -0.097 0.000 1.366 700 I HN -0.157 nan 8.210 nan 0.000 0.467 701 P HA 0.196 nan 4.420 nan 0.000 0.271 701 P C 0.967 178.251 177.300 -0.027 0.000 1.216 701 P CA -0.159 62.929 63.100 -0.020 0.000 0.771 701 P CB 0.730 32.422 31.700 -0.014 0.000 0.864 702 I N 2.439 122.990 120.570 -0.031 0.000 2.113 702 I HA -0.385 3.786 4.170 0.001 0.000 0.242 702 I C 2.382 178.538 176.117 0.066 0.000 1.057 702 I CA 2.067 63.373 61.300 0.010 0.000 1.314 702 I CB -0.802 37.133 38.000 -0.108 0.000 1.022 702 I HN 0.535 nan 8.210 nan 0.000 0.408 703 Q N 0.764 120.566 119.800 0.004 0.000 2.368 703 Q HA -0.257 4.083 4.340 0.001 0.000 0.210 703 Q C 1.226 177.247 176.000 0.035 0.000 0.982 703 Q CA 2.004 57.815 55.803 0.013 0.000 0.884 703 Q CB -0.191 28.536 28.738 -0.018 0.000 0.933 703 Q HN 0.479 nan 8.270 nan 0.000 0.460 704 D N 0.239 120.652 120.400 0.021 0.000 2.249 704 D HA 0.053 4.694 4.640 0.001 0.000 0.205 704 D C 0.078 176.384 176.300 0.009 0.000 0.962 704 D CA 0.256 54.260 54.000 0.007 0.000 0.860 704 D CB 0.315 41.106 40.800 -0.016 0.000 0.955 704 D HN 0.052 nan 8.370 nan 0.000 0.505 705 V N 1.577 121.492 119.914 0.002 0.000 2.637 705 V HA 0.308 4.428 4.120 0.001 0.000 0.296 705 V C 0.708 176.821 176.094 0.032 0.000 1.046 705 V CA -0.795 61.448 62.300 -0.094 0.000 1.066 705 V CB 0.978 32.547 31.823 -0.423 0.000 0.968 705 V HN 0.123 nan 8.190 nan 0.000 0.483 706 A N 4.079 126.899 122.820 0.000 0.000 2.445 706 A HA 0.554 4.874 4.320 0.001 0.000 0.242 706 A C 1.523 179.204 177.584 0.162 0.000 1.075 706 A CA 0.295 52.377 52.037 0.075 0.000 0.777 706 A CB 0.170 19.197 19.000 0.045 0.000 1.013 706 A HN 1.474 nan 8.150 nan 0.000 0.493 707 I N 0.760 121.454 120.570 0.208 0.000 2.399 707 I HA -0.242 3.928 4.170 0.001 0.000 0.254 707 I C 2.063 178.327 176.117 0.246 0.000 1.146 707 I CA 2.674 64.137 61.300 0.272 0.000 1.412 707 I CB -1.786 36.306 38.000 0.153 0.000 1.076 707 I HN 0.924 nan 8.210 nan 0.000 0.432 708 Q N -0.472 119.418 119.800 0.150 0.000 2.291 708 Q HA -0.175 4.165 4.340 0.001 0.000 0.205 708 Q C 1.399 177.471 176.000 0.119 0.000 0.970 708 Q CA 1.499 57.372 55.803 0.116 0.000 0.876 708 Q CB -0.052 28.730 28.738 0.075 0.000 0.935 708 Q HN 0.787 nan 8.270 nan 0.000 0.455 709 D N -0.664 119.783 120.400 0.079 0.000 2.360 709 D HA 0.032 4.672 4.640 0.001 0.000 0.210 709 D C -0.534 175.745 176.300 -0.034 0.000 1.047 709 D CA 0.131 54.168 54.000 0.061 0.000 0.854 709 D CB 0.275 41.081 40.800 0.011 0.000 0.936 709 D HN 0.079 nan 8.370 nan 0.000 0.514 710 F N 1.688 121.684 119.950 0.076 0.000 2.462 710 F HA 0.128 4.655 4.527 0.001 0.000 0.360 710 F C 0.857 176.708 175.800 0.084 0.000 1.134 710 F CA 0.176 58.213 58.000 0.060 0.000 1.148 710 F CB 0.588 39.611 39.000 0.038 0.000 1.147 710 F HN -0.273 nan 8.300 nan 0.000 0.550 711 T N 0.048 114.745 114.554 0.238 0.000 3.477 711 T HA 0.218 4.569 4.350 0.001 0.000 0.277 711 T C -0.347 174.465 174.700 0.187 0.000 1.090 711 T CA -1.049 61.166 62.100 0.191 0.000 1.635 711 T CB -0.986 67.985 68.868 0.171 0.000 0.817 711 T HN 0.694 nan 8.240 nan 0.000 0.609 712 c N 0.252 118.970 118.600 0.198 0.000 2.437 712 c HA 0.520 5.090 4.570 0.001 0.000 0.399 712 c C 1.023 175.210 174.090 0.161 0.000 1.478 712 c CA 0.228 56.687 56.329 0.215 0.000 1.538 712 c CB -1.772 40.931 42.510 0.323 0.000 2.506 712 c HN 0.875 nan 8.230 nan 0.000 0.603 713 D N 2.454 122.944 120.400 0.149 0.000 2.563 713 D HA 0.491 5.132 4.640 0.001 0.000 0.222 713 D C 0.512 176.868 176.300 0.093 0.000 1.145 713 D CA 1.335 55.404 54.000 0.115 0.000 1.001 713 D CB -0.534 40.334 40.800 0.112 0.000 1.049 713 D HN 1.982 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 0.001 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