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 3mno_1_A DATA FIRST_RESID 526 DATA SEQUENCE MVPAALPQLT PTLVSLLEVI EPEVLYAGXX XSVPDSAWRI MTTLNMLGGR DATA SEQUENCE QVIAAVKWAK AIPGFRNLHL DDQMTLLQYS WMSLMVFALG WRSYRQASGN DATA SEQUENCE LLCFAPDLII NEQRMTLPCM YDQCKHMLFI STELQRLQVS YEEYLCMKTL DATA SEQUENCE LLLSSVPKEG LKSQELFDEI RMTYIKELGK AIVKREGNSS QNWQRFYQLT DATA SEQUENCE KLLDSMHDVV ENLLSYCFQT FLDKSMSIEF PEMLAEIITN QIPKYSNGNI DATA SEQUENCE KKLLFHQK 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 526 M HA 0.000 nan 4.480 nan 0.000 0.227 526 M C 0.000 176.302 176.300 0.004 0.000 1.140 526 M CA 0.000 55.301 55.300 0.002 0.000 0.988 526 M CB 0.000 32.601 32.600 0.002 0.000 1.302 527 V N 0.525 120.442 119.914 0.005 0.000 2.962 527 V HA 0.914 5.028 4.120 -0.011 0.000 0.313 527 V C -2.553 173.545 176.094 0.006 0.000 1.099 527 V CA -1.476 60.827 62.300 0.006 0.000 0.971 527 V CB 1.152 32.979 31.823 0.007 0.000 1.028 527 V HN 0.732 nan 8.190 nan 0.000 0.430 528 P HA 0.589 nan 4.420 nan 0.000 0.272 528 P C -0.159 177.146 177.300 0.009 0.000 1.240 528 P CA -0.161 62.943 63.100 0.008 0.000 0.791 528 P CB 0.353 32.058 31.700 0.008 0.000 0.978 529 A N 0.555 123.381 122.820 0.009 0.000 2.407 529 A HA 0.567 4.881 4.320 -0.011 0.000 0.248 529 A C 0.020 177.611 177.584 0.013 0.000 1.082 529 A CA 0.504 52.547 52.037 0.011 0.000 0.785 529 A CB -0.446 18.561 19.000 0.011 0.000 1.020 529 A HN 0.759 nan 8.150 nan 0.000 0.489 530 A N 1.497 124.326 122.820 0.015 0.000 2.599 530 A HA 0.574 4.887 4.320 -0.011 0.000 0.294 530 A C -0.908 176.689 177.584 0.020 0.000 1.055 530 A CA -0.634 51.413 52.037 0.017 0.000 0.683 530 A CB 0.412 19.422 19.000 0.016 0.000 1.278 530 A HN 0.822 nan 8.150 nan 0.000 0.412 531 L N 2.277 123.514 121.223 0.022 0.000 2.395 531 L HA 0.420 4.753 4.340 -0.011 0.000 0.269 531 L C -1.572 175.315 176.870 0.029 0.000 1.133 531 L CA -1.653 53.203 54.840 0.027 0.000 0.812 531 L CB 0.552 42.627 42.059 0.028 0.000 1.125 531 L HN 0.585 nan 8.230 nan 0.000 0.452 532 P HA -0.034 nan 4.420 nan 0.000 0.267 532 P C -0.903 176.418 177.300 0.035 0.000 1.200 532 P CA -0.368 62.754 63.100 0.037 0.000 0.772 532 P CB 0.440 32.169 31.700 0.047 0.000 0.855 533 Q N 1.869 121.689 119.800 0.033 0.000 2.307 533 Q HA 0.250 4.583 4.340 -0.011 0.000 0.261 533 Q C -0.958 175.062 176.000 0.032 0.000 1.051 533 Q CA -0.240 55.580 55.803 0.029 0.000 0.911 533 Q CB -0.335 28.419 28.738 0.025 0.000 1.227 533 Q HN 0.376 nan 8.270 nan 0.000 0.418 534 L N 4.886 126.127 121.223 0.031 0.000 2.361 534 L HA 0.362 4.696 4.340 -0.011 0.000 0.278 534 L C -0.257 176.629 176.870 0.025 0.000 1.113 534 L CA 0.476 55.335 54.840 0.032 0.000 0.849 534 L CB 0.539 42.616 42.059 0.031 0.000 1.155 534 L HN 0.824 nan 8.230 nan 0.000 0.452 535 T N 2.954 117.523 114.554 0.025 0.000 2.927 535 T HA 0.553 4.897 4.350 -0.011 0.000 0.281 535 T C -2.354 172.355 174.700 0.015 0.000 0.998 535 T CA -1.902 60.210 62.100 0.019 0.000 1.019 535 T CB 1.292 70.173 68.868 0.021 0.000 1.061 535 T HN 0.571 nan 8.240 nan 0.000 0.518 536 P HA 0.204 nan 4.420 nan 0.000 0.226 536 P C -0.274 177.023 177.300 -0.004 0.000 1.783 536 P CA -0.133 62.968 63.100 0.001 0.000 0.980 536 P CB -0.948 30.751 31.700 -0.002 0.000 1.967 537 T N -2.726 111.828 114.554 0.000 0.000 2.903 537 T HA 0.392 4.736 4.350 -0.011 0.000 0.299 537 T C 1.015 175.715 174.700 0.000 0.000 1.093 537 T CA -0.840 61.256 62.100 -0.006 0.000 1.002 537 T CB 1.156 70.025 68.868 0.002 0.000 1.127 537 T HN -0.095 nan 8.240 nan 0.000 0.488 538 L N 1.685 122.899 121.223 -0.015 0.000 2.056 538 L HA -0.005 4.329 4.340 -0.011 0.000 0.207 538 L C 2.843 179.753 176.870 0.066 0.000 1.078 538 L CA 0.893 55.742 54.840 0.016 0.000 0.749 538 L CB -0.461 41.562 42.059 -0.059 0.000 0.901 538 L HN 0.662 nan 8.230 nan 0.000 0.433 539 V N -1.247 118.696 119.914 0.047 0.000 2.490 539 V HA -0.293 3.821 4.120 -0.011 0.000 0.250 539 V C 2.699 178.817 176.094 0.039 0.000 1.061 539 V CA 2.094 64.419 62.300 0.042 0.000 1.064 539 V CB 0.300 32.138 31.823 0.025 0.000 0.670 539 V HN 0.497 nan 8.190 nan 0.000 0.461 540 S N -0.702 115.023 115.700 0.041 0.000 2.368 540 S HA -0.177 4.286 4.470 -0.011 0.000 0.225 540 S C 1.884 176.517 174.600 0.055 0.000 1.030 540 S CA 2.033 60.262 58.200 0.048 0.000 0.999 540 S CB -0.365 62.858 63.200 0.039 0.000 0.844 540 S HN 0.531 nan 8.310 nan 0.000 0.459 541 L N 1.582 122.836 121.223 0.052 0.000 2.056 541 L HA 0.130 4.464 4.340 -0.011 0.000 0.207 541 L C 2.135 179.048 176.870 0.072 0.000 1.078 541 L CA 1.547 56.420 54.840 0.056 0.000 0.749 541 L CB -0.594 41.493 42.059 0.047 0.000 0.901 541 L HN 0.363 nan 8.230 nan 0.000 0.433 542 L N -0.733 120.536 121.223 0.077 0.000 2.079 542 L HA -0.255 4.079 4.340 -0.011 0.000 0.210 542 L C 2.464 179.387 176.870 0.088 0.000 1.081 542 L CA 1.545 56.441 54.840 0.093 0.000 0.752 542 L CB -0.614 41.478 42.059 0.055 0.000 0.896 542 L HN 0.375 nan 8.230 nan 0.000 0.433 543 E N -0.338 119.901 120.200 0.065 0.000 2.110 543 E HA -0.201 4.143 4.350 -0.011 0.000 0.193 543 E C 2.180 178.864 176.600 0.140 0.000 0.988 543 E CA 1.605 58.073 56.400 0.113 0.000 0.804 543 E CB -0.066 29.717 29.700 0.138 0.000 0.745 543 E HN 0.520 nan 8.360 nan 0.000 0.458 544 V N -0.051 119.930 119.914 0.111 0.000 2.788 544 V HA -0.066 4.048 4.120 -0.011 0.000 0.251 544 V C 2.033 178.197 176.094 0.117 0.000 1.068 544 V CA 1.223 63.586 62.300 0.104 0.000 1.090 544 V CB -0.619 31.251 31.823 0.078 0.000 0.710 544 V HN 0.347 nan 8.190 nan 0.000 0.467 545 I N -1.043 119.612 120.570 0.141 0.000 3.578 545 I HA 0.322 4.485 4.170 -0.011 0.000 0.295 545 I C 1.031 177.317 176.117 0.283 0.000 1.280 545 I CA 0.072 61.484 61.300 0.187 0.000 1.347 545 I CB -0.318 37.774 38.000 0.153 0.000 1.051 545 I HN 0.262 nan 8.210 nan 0.000 0.460 546 E N 3.823 124.153 120.200 0.217 0.000 2.417 546 E HA 0.206 4.549 4.350 -0.011 0.000 0.261 546 E C -2.175 174.478 176.600 0.089 0.000 1.000 546 E CA -1.809 54.663 56.400 0.119 0.000 0.919 546 E CB 0.216 29.981 29.700 0.108 0.000 0.955 546 E HN 0.219 nan 8.360 nan 0.000 0.455 547 P HA 0.025 nan 4.420 nan 0.000 0.269 547 P C -0.709 176.620 177.300 0.048 0.000 1.209 547 P CA 0.065 63.191 63.100 0.042 0.000 0.776 547 P CB 0.527 32.231 31.700 0.007 0.000 0.876 548 E N 0.273 120.512 120.200 0.065 0.000 2.404 548 E HA 0.121 4.465 4.350 -0.011 0.000 0.261 548 E C -0.302 176.337 176.600 0.065 0.000 1.074 548 E CA -0.592 55.850 56.400 0.070 0.000 0.917 548 E CB 0.522 30.269 29.700 0.078 0.000 0.965 548 E HN 0.143 nan 8.360 nan 0.000 0.433 549 V N 4.197 124.147 119.914 0.060 0.000 2.585 549 V HA -0.026 4.087 4.120 -0.011 0.000 0.296 549 V C 0.466 176.597 176.094 0.063 0.000 1.035 549 V CA 0.312 62.633 62.300 0.035 0.000 1.084 549 V CB -0.000 31.817 31.823 -0.010 0.000 0.953 549 V HN 0.453 nan 8.190 nan 0.000 0.483 550 L N 5.264 126.521 121.223 0.056 0.000 2.399 550 L HA 0.441 4.774 4.340 -0.011 0.000 0.266 550 L C -0.498 176.419 176.870 0.078 0.000 1.114 550 L CA -0.409 54.498 54.840 0.112 0.000 0.804 550 L CB 0.700 42.814 42.059 0.093 0.000 1.146 550 L HN 0.505 nan 8.230 nan 0.000 0.451 551 Y N -0.171 120.146 120.300 0.029 0.000 2.352 551 Y HA 0.252 4.795 4.550 -0.012 0.000 0.326 551 Y C 0.991 176.908 175.900 0.028 0.000 1.166 551 Y CA -0.357 57.759 58.100 0.027 0.000 1.182 551 Y CB 1.866 40.337 38.460 0.017 0.000 1.216 551 Y HN 0.699 nan 8.280 nan 0.000 0.474 552 A N 2.806 125.708 122.820 0.137 0.000 1.968 552 A HA 0.259 4.572 4.320 -0.011 0.000 0.217 552 A C 1.463 179.101 177.584 0.090 0.000 1.169 552 A CA 1.083 53.171 52.037 0.086 0.000 0.638 552 A CB -1.260 17.767 19.000 0.047 0.000 0.812 552 A HN 1.238 nan 8.150 nan 0.000 0.446 558 V N 5.856 125.771 119.914 0.002 0.000 2.681 558 V HA 0.113 4.226 4.120 -0.011 0.000 0.306 558 V C -1.737 174.355 176.094 -0.004 0.000 1.077 558 V CA -0.255 62.041 62.300 -0.006 0.000 1.224 558 V CB -0.459 31.361 31.823 -0.006 0.000 0.879 558 V HN 0.696 nan 8.190 nan 0.000 0.494 559 P HA 0.194 nan 4.420 nan 0.000 0.272 559 P C -0.169 177.135 177.300 0.007 0.000 1.230 559 P CA -0.251 62.852 63.100 0.004 0.000 0.788 559 P CB 0.450 32.153 31.700 0.005 0.000 0.949 560 D N -1.037 119.376 120.400 0.021 0.000 2.395 560 D HA 0.090 4.724 4.640 -0.011 0.000 0.226 560 D C -0.009 176.315 176.300 0.041 0.000 1.146 560 D CA 0.616 54.630 54.000 0.024 0.000 0.830 560 D CB -0.109 40.708 40.800 0.029 0.000 0.958 560 D HN 0.105 nan 8.370 nan 0.000 0.501 561 S N -0.472 115.257 115.700 0.048 0.000 2.594 561 S HA 0.578 5.041 4.470 -0.011 0.000 0.296 561 S C 1.098 175.714 174.600 0.027 0.000 1.124 561 S CA -0.445 57.816 58.200 0.100 0.000 1.011 561 S CB 1.689 64.998 63.200 0.183 0.000 1.016 561 S HN 0.012 nan 8.310 nan 0.000 0.485 562 A N 5.065 127.829 122.820 -0.094 0.000 1.908 562 A HA -0.026 4.288 4.320 -0.011 0.000 0.218 562 A C 1.821 179.218 177.584 -0.310 0.000 1.181 562 A CA 1.259 53.107 52.037 -0.314 0.000 0.627 562 A CB -0.836 17.798 19.000 -0.609 0.000 0.818 562 A HN 0.962 nan 8.150 nan 0.000 0.445 563 W N -0.396 120.899 121.300 -0.008 0.000 2.381 563 W HA -0.092 4.562 4.660 -0.010 0.000 0.301 563 W C 2.561 179.058 176.519 -0.036 0.000 1.205 563 W CA 1.162 58.500 57.345 -0.011 0.000 1.285 563 W CB -0.567 28.897 29.460 0.006 0.000 1.133 563 W HN 0.408 nan 8.180 nan 0.000 0.521 564 R N 0.161 120.777 120.500 0.194 0.000 2.081 564 R HA -0.130 4.203 4.340 -0.011 0.000 0.235 564 R C 2.105 178.400 176.300 -0.009 0.000 1.131 564 R CA 1.454 57.603 56.100 0.081 0.000 0.960 564 R CB -0.749 29.593 30.300 0.070 0.000 0.856 564 R HN 0.205 nan 8.270 nan 0.000 0.436 565 I N 0.700 121.241 120.570 -0.049 0.000 2.163 565 I HA -0.334 3.829 4.170 -0.011 0.000 0.243 565 I C 2.522 178.532 176.117 -0.178 0.000 1.085 565 I CA 1.523 62.747 61.300 -0.127 0.000 1.347 565 I CB -0.207 37.705 38.000 -0.146 0.000 1.044 565 I HN 0.187 nan 8.210 nan 0.000 0.408 566 M N -0.280 119.221 119.600 -0.165 0.000 2.108 566 M HA -0.220 4.254 4.480 -0.011 0.000 0.261 566 M C 2.377 178.556 176.300 -0.202 0.000 1.066 566 M CA 2.033 57.221 55.300 -0.187 0.000 1.107 566 M CB -0.689 31.823 32.600 -0.148 0.000 1.356 566 M HN 0.256 nan 8.290 nan 0.000 0.406 567 T N 0.046 114.518 114.554 -0.136 0.000 2.684 567 T HA -0.139 4.204 4.350 -0.011 0.000 0.267 567 T C 1.741 176.350 174.700 -0.151 0.000 1.036 567 T CA 1.978 63.987 62.100 -0.152 0.000 1.148 567 T CB -0.393 68.444 68.868 -0.053 0.000 0.863 567 T HN 0.433 nan 8.240 nan 0.000 0.436 568 T N 2.543 117.022 114.554 -0.126 0.000 2.720 568 T HA 0.001 4.345 4.350 -0.011 0.000 0.268 568 T C 1.977 176.579 174.700 -0.163 0.000 1.037 568 T CA 0.942 62.970 62.100 -0.120 0.000 1.144 568 T CB -0.473 68.327 68.868 -0.112 0.000 0.864 568 T HN 0.270 nan 8.240 nan 0.000 0.444 569 L N 1.086 122.161 121.223 -0.247 0.000 2.046 569 L HA -0.127 4.207 4.340 -0.011 0.000 0.208 569 L C 2.622 179.398 176.870 -0.157 0.000 1.077 569 L CA 1.052 55.712 54.840 -0.300 0.000 0.747 569 L CB -0.707 41.081 42.059 -0.451 0.000 0.896 569 L HN 0.226 nan 8.230 nan 0.000 0.432 570 N N -0.231 118.355 118.700 -0.190 0.000 2.120 570 N HA -0.160 4.573 4.740 -0.011 0.000 0.188 570 N C 1.851 177.317 175.510 -0.074 0.000 1.024 570 N CA 1.320 54.268 53.050 -0.171 0.000 0.852 570 N CB -0.182 38.006 38.487 -0.499 0.000 1.003 570 N HN 0.237 nan 8.380 nan 0.000 0.424 571 M N 0.376 119.929 119.600 -0.079 0.000 2.117 571 M HA -0.071 4.403 4.480 -0.011 0.000 0.262 571 M C 2.157 178.457 176.300 0.000 0.000 1.065 571 M CA 0.822 56.107 55.300 -0.024 0.000 1.114 571 M CB -1.175 31.411 32.600 -0.024 0.000 1.361 571 M HN 0.121 nan 8.290 nan 0.000 0.408 572 L N 0.670 121.889 121.223 -0.007 0.000 2.046 572 L HA 0.003 4.337 4.340 -0.011 0.000 0.208 572 L C 2.319 179.225 176.870 0.060 0.000 1.077 572 L CA 2.190 57.048 54.840 0.029 0.000 0.747 572 L CB -1.381 40.694 42.059 0.026 0.000 0.896 572 L HN 0.301 nan 8.230 nan 0.000 0.432 573 G N -0.946 107.895 108.800 0.069 0.000 2.442 573 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.219 573 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.219 573 G C 1.508 176.456 174.900 0.080 0.000 1.141 573 G CA 0.610 45.785 45.100 0.124 0.000 0.763 573 G HN 0.616 nan 8.290 nan 0.000 0.554 574 G N 0.416 109.238 108.800 0.038 0.000 2.422 574 G HA2 -0.157 3.797 3.960 -0.011 0.000 0.218 574 G HA3 -0.157 3.797 3.960 -0.011 0.000 0.218 574 G C 1.954 176.867 174.900 0.022 0.000 1.146 574 G CA 0.757 45.861 45.100 0.005 0.000 0.769 574 G HN 0.452 nan 8.290 nan 0.000 0.547 575 R N -0.103 120.421 120.500 0.039 0.000 2.092 575 R HA -0.015 4.319 4.340 -0.011 0.000 0.231 575 R C 2.839 179.174 176.300 0.057 0.000 1.119 575 R CA 1.220 57.347 56.100 0.046 0.000 0.970 575 R CB -0.198 30.132 30.300 0.051 0.000 0.864 575 R HN 0.349 nan 8.270 nan 0.000 0.440 576 Q N 0.201 120.044 119.800 0.072 0.000 2.084 576 Q HA -0.115 4.218 4.340 -0.011 0.000 0.202 576 Q C 2.283 178.334 176.000 0.086 0.000 0.978 576 Q CA 1.368 57.220 55.803 0.082 0.000 0.844 576 Q CB -0.204 28.600 28.738 0.111 0.000 0.898 576 Q HN 0.230 nan 8.270 nan 0.000 0.426 577 V N 1.343 121.309 119.914 0.088 0.000 2.358 577 V HA -0.224 3.889 4.120 -0.011 0.000 0.246 577 V C 2.327 178.461 176.094 0.066 0.000 1.047 577 V CA 1.285 63.636 62.300 0.086 0.000 1.035 577 V CB -0.516 31.311 31.823 0.007 0.000 0.658 577 V HN 0.250 nan 8.190 nan 0.000 0.452 578 I N 0.587 121.184 120.570 0.045 0.000 2.208 578 I HA -0.265 3.899 4.170 -0.011 0.000 0.245 578 I C 2.666 178.827 176.117 0.073 0.000 1.097 578 I CA 1.583 62.913 61.300 0.050 0.000 1.363 578 I CB -0.575 37.449 38.000 0.039 0.000 1.051 578 I HN 0.291 nan 8.210 nan 0.000 0.413 579 A N 0.656 123.520 122.820 0.074 0.000 1.902 579 A HA -0.162 4.152 4.320 -0.011 0.000 0.217 579 A C 2.520 180.179 177.584 0.124 0.000 1.181 579 A CA 1.838 53.926 52.037 0.086 0.000 0.623 579 A CB -0.830 18.208 19.000 0.064 0.000 0.818 579 A HN 0.438 nan 8.150 nan 0.000 0.443 580 A N -0.721 122.168 122.820 0.116 0.000 2.015 580 A HA 0.062 4.376 4.320 -0.011 0.000 0.219 580 A C 2.170 179.922 177.584 0.280 0.000 1.163 580 A CA 1.603 53.757 52.037 0.196 0.000 0.646 580 A CB -0.698 18.384 19.000 0.137 0.000 0.806 580 A HN 0.355 nan 8.150 nan 0.000 0.448 581 V N 0.042 120.055 119.914 0.165 0.000 2.358 581 V HA -0.242 3.871 4.120 -0.011 0.000 0.246 581 V C 2.402 178.552 176.094 0.094 0.000 1.047 581 V CA 2.274 64.644 62.300 0.116 0.000 1.035 581 V CB -0.564 31.314 31.823 0.092 0.000 0.658 581 V HN 0.553 nan 8.190 nan 0.000 0.452 582 K N -1.130 119.340 120.400 0.117 0.000 2.097 582 K HA -0.232 4.082 4.320 -0.011 0.000 0.205 582 K C 1.943 178.612 176.600 0.115 0.000 1.050 582 K CA 1.884 58.232 56.287 0.100 0.000 0.938 582 K CB -0.290 32.270 32.500 0.100 0.000 0.718 582 K HN 0.660 nan 8.250 nan 0.000 0.442 583 W N 1.692 122.961 121.300 -0.051 0.000 2.379 583 W HA -0.164 4.490 4.660 -0.010 0.000 0.307 583 W C 2.096 178.523 176.519 -0.153 0.000 1.200 583 W CA 1.802 59.100 57.345 -0.079 0.000 1.297 583 W CB -0.410 29.005 29.460 -0.076 0.000 1.140 583 W HN 0.026 nan 8.180 nan 0.000 0.507 584 A N 0.973 123.563 122.820 -0.383 0.000 1.940 584 A HA -0.247 4.066 4.320 -0.011 0.000 0.219 584 A C 1.942 179.122 177.584 -0.673 0.000 1.176 584 A CA 2.157 53.617 52.037 -0.963 0.000 0.631 584 A CB -0.802 17.632 19.000 -0.943 0.000 0.814 584 A HN 0.442 nan 8.150 nan 0.000 0.446 585 K N -0.483 119.781 120.400 -0.227 0.000 2.209 585 K HA -0.035 4.278 4.320 -0.011 0.000 0.204 585 K C 1.907 178.487 176.600 -0.032 0.000 1.048 585 K CA 1.056 57.353 56.287 0.016 0.000 0.940 585 K CB -0.228 32.301 32.500 0.049 0.000 0.729 585 K HN 0.465 nan 8.250 nan 0.000 0.451 586 A N 0.920 123.654 122.820 -0.143 0.000 2.178 586 A HA 0.119 4.433 4.320 -0.011 0.000 0.211 586 A C 0.829 178.312 177.584 -0.168 0.000 1.157 586 A CA -0.138 51.830 52.037 -0.116 0.000 0.780 586 A CB -0.115 18.835 19.000 -0.083 0.000 0.828 586 A HN 0.102 nan 8.150 nan 0.000 0.476 587 I N 1.897 122.273 120.570 -0.322 0.000 2.587 587 I HA 0.075 4.239 4.170 -0.011 0.000 0.284 587 I C -2.218 173.873 176.117 -0.043 0.000 1.134 587 I CA -1.668 59.454 61.300 -0.297 0.000 1.410 587 I CB 0.779 38.434 38.000 -0.576 0.000 1.392 587 I HN 0.043 nan 8.210 nan 0.000 0.545 588 P HA -0.010 nan 4.420 nan 0.000 0.258 588 P C 0.825 178.189 177.300 0.107 0.000 1.187 588 P CA 0.850 63.992 63.100 0.070 0.000 0.767 588 P CB 0.483 32.223 31.700 0.066 0.000 0.770 589 G N 3.077 111.923 108.800 0.077 0.000 2.284 589 G HA2 -0.384 3.570 3.960 -0.011 0.000 0.230 589 G HA3 -0.384 3.570 3.960 -0.011 0.000 0.230 589 G C 0.915 175.868 174.900 0.089 0.000 1.021 589 G CA 0.163 45.304 45.100 0.069 0.000 0.619 589 G HN 0.470 nan 8.290 nan 0.000 0.510 590 F N 2.944 122.875 119.950 -0.031 0.000 2.091 590 F HA -0.123 4.398 4.527 -0.010 0.000 0.299 590 F C 2.835 178.620 175.800 -0.026 0.000 1.103 590 F CA 2.742 60.717 58.000 -0.040 0.000 1.228 590 F CB -0.132 38.800 39.000 -0.115 0.000 0.984 590 F HN 0.360 nan 8.300 nan 0.000 0.477 591 R N 0.285 120.833 120.500 0.080 0.000 2.328 591 R HA -0.093 4.240 4.340 -0.011 0.000 0.207 591 R C 1.084 177.336 176.300 -0.080 0.000 1.056 591 R CA 1.738 57.830 56.100 -0.014 0.000 1.016 591 R CB -1.193 29.139 30.300 0.053 0.000 0.872 591 R HN 0.415 nan 8.270 nan 0.000 0.471 592 N N 0.294 118.952 118.700 -0.069 0.000 2.412 592 N HA 0.131 4.865 4.740 -0.011 0.000 0.184 592 N C -0.059 175.403 175.510 -0.080 0.000 1.101 592 N CA -0.269 52.745 53.050 -0.060 0.000 0.881 592 N CB 0.216 38.687 38.487 -0.027 0.000 0.969 592 N HN 0.082 nan 8.380 nan 0.000 0.459 593 L N 0.677 121.815 121.223 -0.142 0.000 2.472 593 L HA 0.064 4.398 4.340 -0.011 0.000 0.260 593 L C 1.121 177.924 176.870 -0.110 0.000 1.209 593 L CA -0.444 54.322 54.840 -0.124 0.000 0.817 593 L CB 0.270 42.191 42.059 -0.229 0.000 1.106 593 L HN 0.335 nan 8.230 nan 0.000 0.479 594 H N 1.106 120.097 119.070 -0.132 0.000 2.948 594 H HA -0.071 4.478 4.556 -0.011 0.000 0.351 594 H C 0.689 175.931 175.328 -0.143 0.000 1.079 594 H CA 0.006 55.986 56.048 -0.113 0.000 1.407 594 H CB 1.168 30.874 29.762 -0.093 0.000 1.373 594 H HN 0.487 nan 8.280 nan 0.000 0.605 595 L N 4.101 125.132 121.223 -0.321 0.000 2.079 595 L HA -0.185 4.149 4.340 -0.011 0.000 0.210 595 L C 1.633 178.502 176.870 -0.002 0.000 1.081 595 L CA 1.829 56.574 54.840 -0.158 0.000 0.752 595 L CB -0.494 41.452 42.059 -0.189 0.000 0.896 595 L HN 0.642 nan 8.230 nan 0.000 0.433 596 D N -0.542 119.999 120.400 0.236 0.000 2.178 596 D HA -0.151 4.483 4.640 -0.011 0.000 0.202 596 D C 1.766 178.059 176.300 -0.011 0.000 0.974 596 D CA 1.158 55.232 54.000 0.123 0.000 0.841 596 D CB -0.116 40.754 40.800 0.117 0.000 0.953 596 D HN 0.403 nan 8.370 nan 0.000 0.478 597 D N 0.379 120.768 120.400 -0.018 0.000 2.117 597 D HA -0.098 4.535 4.640 -0.011 0.000 0.198 597 D C 2.131 178.334 176.300 -0.162 0.000 0.982 597 D CA 0.733 54.657 54.000 -0.126 0.000 0.828 597 D CB -0.213 40.515 40.800 -0.120 0.000 0.967 597 D HN 0.311 nan 8.370 nan 0.000 0.464 598 Q N -0.144 119.522 119.800 -0.224 0.000 2.030 598 Q HA -0.124 4.209 4.340 -0.011 0.000 0.204 598 Q C 2.367 178.399 176.000 0.054 0.000 0.986 598 Q CA 1.176 56.819 55.803 -0.266 0.000 0.843 598 Q CB -0.172 28.367 28.738 -0.332 0.000 0.904 598 Q HN 0.327 nan 8.270 nan 0.000 0.420 599 M N -0.071 119.535 119.600 0.009 0.000 2.080 599 M HA -0.172 4.301 4.480 -0.011 0.000 0.260 599 M C 2.270 178.556 176.300 -0.022 0.000 1.068 599 M CA 1.473 56.790 55.300 0.028 0.000 1.109 599 M CB -0.496 32.106 32.600 0.004 0.000 1.342 599 M HN 0.213 nan 8.290 nan 0.000 0.405 600 T N 1.335 115.807 114.554 -0.137 0.000 2.746 600 T HA -0.104 4.240 4.350 -0.011 0.000 0.267 600 T C 1.832 176.314 174.700 -0.363 0.000 1.039 600 T CA 1.182 63.051 62.100 -0.384 0.000 1.142 600 T CB -0.331 68.249 68.868 -0.479 0.000 0.866 600 T HN 0.295 nan 8.240 nan 0.000 0.444 601 L N 0.211 121.370 121.223 -0.108 0.000 2.046 601 L HA -0.051 4.283 4.340 -0.011 0.000 0.208 601 L C 2.432 179.422 176.870 0.199 0.000 1.077 601 L CA 1.102 55.990 54.840 0.080 0.000 0.747 601 L CB -0.507 41.708 42.059 0.259 0.000 0.896 601 L HN 0.248 nan 8.230 nan 0.000 0.432 602 L N -0.978 120.384 121.223 0.232 0.000 2.056 602 L HA -0.211 4.122 4.340 -0.011 0.000 0.207 602 L C 2.677 179.744 176.870 0.328 0.000 1.078 602 L CA 1.196 56.194 54.840 0.264 0.000 0.749 602 L CB -0.402 41.796 42.059 0.231 0.000 0.901 602 L HN 0.289 nan 8.230 nan 0.000 0.433 603 Q N -1.189 118.767 119.800 0.260 0.000 2.124 603 Q HA -0.198 4.136 4.340 -0.011 0.000 0.202 603 Q C 1.929 178.315 176.000 0.644 0.000 0.977 603 Q CA 1.403 57.450 55.803 0.408 0.000 0.850 603 Q CB -0.049 28.851 28.738 0.270 0.000 0.901 603 Q HN 0.457 nan 8.270 nan 0.000 0.429 604 Y N -0.503 119.949 120.300 0.253 0.000 2.475 604 Y HA 0.014 4.557 4.550 -0.011 0.000 0.289 604 Y C 2.342 178.326 175.900 0.140 0.000 1.121 604 Y CA 0.848 59.065 58.100 0.195 0.000 1.257 604 Y CB -0.113 38.432 38.460 0.143 0.000 1.026 604 Y HN 0.149 nan 8.280 nan 0.000 0.555 605 S N -0.888 115.006 115.700 0.323 0.000 2.523 605 S HA -0.041 4.422 4.470 -0.011 0.000 0.217 605 S C 1.723 176.386 174.600 0.106 0.000 0.996 605 S CA -0.271 58.031 58.200 0.171 0.000 0.921 605 S CB -0.988 62.321 63.200 0.181 0.000 0.829 605 S HN 0.567 nan 8.310 nan 0.000 0.495 606 W N 1.908 123.292 121.300 0.140 0.000 2.305 606 W HA -0.245 4.409 4.660 -0.011 0.000 0.308 606 W C 1.605 178.178 176.519 0.089 0.000 1.226 606 W CA 1.426 58.837 57.345 0.110 0.000 1.253 606 W CB -1.127 28.399 29.460 0.111 0.000 1.146 606 W HN 0.428 nan 8.180 nan 0.000 0.507 607 M N 2.436 121.391 119.600 -1.075 0.000 2.117 607 M HA -0.143 4.331 4.480 -0.011 0.000 0.262 607 M C 2.320 178.411 176.300 -0.348 0.000 1.065 607 M CA 2.746 57.462 55.300 -0.972 0.000 1.114 607 M CB -0.840 31.076 32.600 -1.140 0.000 1.361 607 M HN -0.050 nan 8.290 nan 0.000 0.408 608 S N 0.531 116.085 115.700 -0.242 0.000 2.370 608 S HA -0.126 4.338 4.470 -0.011 0.000 0.226 608 S C 1.864 176.447 174.600 -0.029 0.000 1.033 608 S CA 1.680 59.808 58.200 -0.120 0.000 1.011 608 S CB -0.697 62.422 63.200 -0.135 0.000 0.852 608 S HN 0.553 nan 8.310 nan 0.000 0.457 609 L N 0.811 122.031 121.223 -0.004 0.000 2.017 609 L HA -0.124 4.210 4.340 -0.011 0.000 0.208 609 L C 2.614 179.533 176.870 0.081 0.000 1.073 609 L CA 0.929 55.792 54.840 0.038 0.000 0.745 609 L CB -0.552 41.539 42.059 0.054 0.000 0.894 609 L HN 0.321 nan 8.230 nan 0.000 0.432 610 M N -0.882 118.775 119.600 0.096 0.000 2.132 610 M HA -0.126 4.348 4.480 -0.011 0.000 0.263 610 M C 2.377 178.740 176.300 0.104 0.000 1.065 610 M CA 1.395 56.772 55.300 0.128 0.000 1.122 610 M CB -0.988 31.741 32.600 0.216 0.000 1.365 610 M HN 0.096 nan 8.290 nan 0.000 0.411 611 V N -0.313 119.646 119.914 0.075 0.000 2.427 611 V HA -0.232 3.881 4.120 -0.011 0.000 0.248 611 V C 2.243 178.424 176.094 0.146 0.000 1.051 611 V CA 1.375 63.720 62.300 0.075 0.000 1.048 611 V CB -0.865 30.983 31.823 0.042 0.000 0.666 611 V HN 0.211 nan 8.190 nan 0.000 0.456 612 F N 1.494 121.455 119.950 0.018 0.000 2.134 612 F HA -0.119 4.403 4.527 -0.009 0.000 0.299 612 F C 2.294 178.214 175.800 0.201 0.000 1.097 612 F CA 1.288 59.338 58.000 0.084 0.000 1.264 612 F CB -0.578 38.446 39.000 0.039 0.000 1.001 612 F HN 0.087 nan 8.300 nan 0.000 0.479 613 A N -0.104 122.851 122.820 0.226 0.000 1.930 613 A HA -0.133 4.181 4.320 -0.011 0.000 0.217 613 A C 2.089 179.714 177.584 0.068 0.000 1.175 613 A CA 1.519 53.669 52.037 0.188 0.000 0.627 613 A CB -1.198 17.882 19.000 0.134 0.000 0.815 613 A HN 0.462 nan 8.150 nan 0.000 0.443 614 L N 0.250 121.475 121.223 0.005 0.000 2.083 614 L HA -0.024 4.310 4.340 -0.011 0.000 0.209 614 L C 2.290 179.067 176.870 -0.156 0.000 1.083 614 L CA 2.359 57.121 54.840 -0.131 0.000 0.752 614 L CB -1.028 40.911 42.059 -0.200 0.000 0.899 614 L HN 0.269 nan 8.230 nan 0.000 0.433 615 G N -0.901 107.838 108.800 -0.101 0.000 2.418 615 G HA2 -0.325 3.629 3.960 -0.011 0.000 0.217 615 G HA3 -0.325 3.629 3.960 -0.011 0.000 0.217 615 G C 1.490 176.312 174.900 -0.130 0.000 1.158 615 G CA 0.699 45.719 45.100 -0.133 0.000 0.771 615 G HN 0.652 nan 8.290 nan 0.000 0.545 616 W N 1.664 122.757 121.300 -0.346 0.000 2.355 616 W HA -0.061 4.594 4.660 -0.008 0.000 0.309 616 W C 2.594 178.943 176.519 -0.283 0.000 1.206 616 W CA 1.235 58.339 57.345 -0.402 0.000 1.284 616 W CB -0.083 28.848 29.460 -0.881 0.000 1.145 616 W HN 0.178 nan 8.180 nan 0.000 0.502 617 R N 0.240 120.629 120.500 -0.185 0.000 2.081 617 R HA -0.129 4.205 4.340 -0.011 0.000 0.235 617 R C 2.403 178.514 176.300 -0.315 0.000 1.131 617 R CA 1.999 57.938 56.100 -0.268 0.000 0.960 617 R CB -0.787 29.419 30.300 -0.156 0.000 0.856 617 R HN 0.041 nan 8.270 nan 0.000 0.436 618 S N 0.379 115.923 115.700 -0.260 0.000 2.402 618 S HA -0.166 4.298 4.470 -0.011 0.000 0.229 618 S C 1.563 176.038 174.600 -0.209 0.000 1.021 618 S CA 1.129 59.190 58.200 -0.232 0.000 0.974 618 S CB -0.328 62.738 63.200 -0.223 0.000 0.800 618 S HN 0.410 nan 8.310 nan 0.000 0.484 619 Y N 2.906 122.962 120.300 -0.407 0.000 2.153 619 Y HA 0.003 4.548 4.550 -0.009 0.000 0.289 619 Y C 2.176 177.778 175.900 -0.497 0.000 1.127 619 Y CA 1.252 59.089 58.100 -0.439 0.000 1.131 619 Y CB -0.434 37.718 38.460 -0.513 0.000 0.995 619 Y HN -0.049 nan 8.280 nan 0.000 0.505 620 R N 0.324 120.251 120.500 -0.955 0.000 2.075 620 R HA -0.081 4.253 4.340 -0.011 0.000 0.232 620 R C 1.950 177.911 176.300 -0.565 0.000 1.126 620 R CA 1.387 56.881 56.100 -1.009 0.000 0.963 620 R CB -0.760 28.891 30.300 -1.082 0.000 0.858 620 R HN 0.484 nan 8.270 nan 0.000 0.435 621 Q N -0.991 118.555 119.800 -0.423 0.000 2.398 621 Q HA 0.214 4.548 4.340 -0.011 0.000 0.204 621 Q C 0.728 176.596 176.000 -0.220 0.000 0.932 621 Q CA 0.984 56.617 55.803 -0.283 0.000 0.916 621 Q CB 0.776 29.372 28.738 -0.237 0.000 1.024 621 Q HN 0.288 nan 8.270 nan 0.000 0.504 622 A N -0.764 121.925 122.820 -0.218 0.000 2.665 622 A HA 0.313 4.627 4.320 -0.011 0.000 0.268 622 A C 0.354 177.859 177.584 -0.132 0.000 1.044 622 A CA 0.170 52.114 52.037 -0.155 0.000 0.993 622 A CB 0.407 19.327 19.000 -0.134 0.000 1.229 622 A HN 0.021 nan 8.150 nan 0.000 0.576 623 S N -0.791 114.822 115.700 -0.146 0.000 3.473 623 S HA -0.179 4.284 4.470 -0.011 0.000 0.339 623 S C 1.592 176.161 174.600 -0.053 0.000 1.148 623 S CA 1.478 59.635 58.200 -0.073 0.000 0.969 623 S CB -1.863 61.294 63.200 -0.071 0.000 0.936 623 S HN 2.508 nan 8.310 nan 0.000 0.530 624 G N 0.273 109.027 108.800 -0.078 0.000 2.143 624 G HA2 -0.360 3.594 3.960 -0.011 0.000 0.249 624 G HA3 -0.360 3.594 3.960 -0.011 0.000 0.249 624 G C 0.356 175.200 174.900 -0.094 0.000 0.981 624 G CA 0.628 45.669 45.100 -0.098 0.000 0.665 624 G HN 0.686 nan 8.290 nan 0.000 0.528 625 N N -0.811 117.837 118.700 -0.086 0.000 2.415 625 N HA 0.374 5.107 4.740 -0.011 0.000 0.174 625 N C 0.592 176.061 175.510 -0.069 0.000 1.048 625 N CA 0.359 53.367 53.050 -0.070 0.000 0.895 625 N CB 0.360 38.811 38.487 -0.061 0.000 1.036 625 N HN 0.423 nan 8.380 nan 0.000 0.449 626 L N 0.861 122.032 121.223 -0.086 0.000 2.371 626 L HA 0.463 4.796 4.340 -0.011 0.000 0.262 626 L C -0.878 175.923 176.870 -0.115 0.000 1.006 626 L CA -0.855 53.938 54.840 -0.078 0.000 0.818 626 L CB 2.500 44.519 42.059 -0.067 0.000 1.354 626 L HN -0.076 nan 8.230 nan 0.000 0.415 627 L N 1.775 122.935 121.223 -0.105 0.000 2.325 627 L HA 0.210 4.544 4.340 -0.011 0.000 0.284 627 L C -0.617 176.116 176.870 -0.229 0.000 1.089 627 L CA -0.229 54.476 54.840 -0.225 0.000 0.836 627 L CB 0.635 42.596 42.059 -0.164 0.000 1.184 627 L HN 0.658 nan 8.230 nan 0.000 0.444 628 C N 4.286 123.399 119.300 -0.311 0.000 2.136 628 C HA 0.173 4.627 4.460 -0.011 0.000 0.381 628 C C 1.531 176.372 174.990 -0.248 0.000 1.039 628 C CA -0.715 58.176 59.018 -0.211 0.000 1.491 628 C CB -1.448 26.175 27.740 -0.195 0.000 1.663 628 C HN 0.752 nan 8.230 nan 0.000 0.470 629 F N 1.748 121.655 119.950 -0.071 0.000 2.146 629 F HA 0.105 4.626 4.527 -0.010 0.000 0.298 629 F C 1.606 177.361 175.800 -0.076 0.000 1.096 629 F CA 1.553 59.519 58.000 -0.056 0.000 1.275 629 F CB 0.012 38.987 39.000 -0.043 0.000 1.008 629 F HN 0.595 nan 8.300 nan 0.000 0.480 630 A N -1.781 121.069 122.820 0.051 0.000 2.601 630 A HA 0.495 4.809 4.320 -0.011 0.000 0.291 630 A C -2.168 175.299 177.584 -0.195 0.000 1.075 630 A CA -1.008 50.970 52.037 -0.098 0.000 0.671 630 A CB 0.278 19.238 19.000 -0.067 0.000 1.277 630 A HN -0.169 nan 8.150 nan 0.000 0.417 631 P HA -0.091 nan 4.420 nan 0.000 0.219 631 P C 0.317 177.502 177.300 -0.191 0.000 1.146 631 P CA 1.812 64.690 63.100 -0.370 0.000 0.808 631 P CB 0.122 31.419 31.700 -0.672 0.000 0.779 632 D N -1.910 118.396 120.400 -0.156 0.000 2.368 632 D HA 0.104 4.737 4.640 -0.011 0.000 0.218 632 D C 0.021 176.331 176.300 0.017 0.000 1.112 632 D CA -0.125 53.885 54.000 0.016 0.000 0.834 632 D CB -0.233 40.659 40.800 0.153 0.000 0.953 632 D HN 0.057 nan 8.370 nan 0.000 0.505 633 L N 1.381 122.607 121.223 0.005 0.000 2.534 633 L HA 0.332 4.665 4.340 -0.011 0.000 0.259 633 L C -1.859 175.068 176.870 0.096 0.000 1.108 633 L CA -0.664 54.203 54.840 0.045 0.000 0.905 633 L CB 1.061 43.149 42.059 0.048 0.000 1.138 633 L HN -0.132 nan 8.230 nan 0.000 0.475 634 I N 4.552 125.158 120.570 0.060 0.000 2.404 634 I HA 0.423 4.587 4.170 -0.011 0.000 0.293 634 I C -0.086 176.077 176.117 0.077 0.000 0.992 634 I CA -0.643 60.692 61.300 0.059 0.000 1.149 634 I CB 1.952 39.951 38.000 -0.002 0.000 1.315 634 I HN 0.266 nan 8.210 nan 0.000 0.446 635 I N 6.401 127.043 120.570 0.119 0.000 2.307 635 I HA 0.158 4.321 4.170 -0.011 0.000 0.289 635 I C 0.420 176.562 176.117 0.041 0.000 1.021 635 I CA -0.547 60.810 61.300 0.095 0.000 1.224 635 I CB 0.478 38.584 38.000 0.177 0.000 1.376 635 I HN 0.594 nan 8.210 nan 0.000 0.470 636 N N 5.051 123.763 118.700 0.019 0.000 2.347 636 N HA -0.040 4.693 4.740 -0.011 0.000 0.253 636 N C 0.836 176.349 175.510 0.005 0.000 1.274 636 N CA -0.221 52.832 53.050 0.004 0.000 0.941 636 N CB 0.743 39.230 38.487 -0.000 0.000 1.200 636 N HN 0.472 nan 8.380 nan 0.000 0.514 637 E N -0.514 119.686 120.200 0.000 0.000 2.085 637 E HA -0.293 4.050 4.350 -0.011 0.000 0.194 637 E C 1.746 178.356 176.600 0.018 0.000 0.994 637 E CA 1.678 58.082 56.400 0.007 0.000 0.801 637 E CB -0.220 29.482 29.700 0.004 0.000 0.743 637 E HN 0.728 nan 8.360 nan 0.000 0.453 638 Q N -0.147 119.661 119.800 0.014 0.000 2.050 638 Q HA -0.173 4.161 4.340 -0.011 0.000 0.202 638 Q C 2.298 178.309 176.000 0.018 0.000 0.980 638 Q CA 1.636 57.449 55.803 0.017 0.000 0.840 638 Q CB -0.040 28.704 28.738 0.011 0.000 0.898 638 Q HN 0.218 nan 8.270 nan 0.000 0.424 639 R N -0.402 120.105 120.500 0.012 0.000 2.092 639 R HA -0.043 4.290 4.340 -0.011 0.000 0.231 639 R C 2.292 178.595 176.300 0.005 0.000 1.119 639 R CA 1.464 57.567 56.100 0.005 0.000 0.970 639 R CB -0.153 30.148 30.300 0.001 0.000 0.864 639 R HN 0.390 nan 8.270 nan 0.000 0.440 640 M N 0.212 119.820 119.600 0.013 0.000 2.446 640 M HA -0.081 4.393 4.480 -0.011 0.000 0.263 640 M C 1.307 177.633 176.300 0.043 0.000 1.066 640 M CA 1.440 56.744 55.300 0.007 0.000 1.087 640 M CB -0.096 32.501 32.600 -0.005 0.000 1.406 640 M HN 0.171 nan 8.290 nan 0.000 0.459 641 T N -2.337 112.264 114.554 0.078 0.000 3.134 641 T HA 0.391 4.735 4.350 -0.011 0.000 0.260 641 T C 0.385 175.141 174.700 0.093 0.000 1.027 641 T CA -0.357 61.838 62.100 0.157 0.000 0.913 641 T CB -0.223 68.733 68.868 0.146 0.000 1.046 641 T HN 0.126 nan 8.240 nan 0.000 0.553 642 L N 1.566 122.817 121.223 0.046 0.000 2.483 642 L HA 0.210 4.544 4.340 -0.011 0.000 0.275 642 L C -1.029 175.855 176.870 0.024 0.000 1.220 642 L CA -1.835 53.015 54.840 0.016 0.000 0.833 642 L CB 0.532 42.580 42.059 -0.018 0.000 1.102 642 L HN -0.028 nan 8.230 nan 0.000 0.490 643 P HA -0.173 nan 4.420 nan 0.000 0.216 643 P C 1.000 178.308 177.300 0.014 0.000 1.157 643 P CA 1.497 64.608 63.100 0.017 0.000 0.880 643 P CB 0.113 31.828 31.700 0.025 0.000 0.791 644 C N -2.245 117.008 119.300 -0.078 0.000 2.673 644 C HA 0.257 4.711 4.460 -0.011 0.000 0.274 644 C C 2.041 176.925 174.990 -0.178 0.000 1.276 644 C CA 0.152 59.080 59.018 -0.150 0.000 1.701 644 C CB -1.532 25.977 27.740 -0.384 0.000 1.836 644 C HN 0.222 nan 8.230 nan 0.000 0.596 645 M N -1.431 118.103 119.600 -0.110 0.000 2.567 645 M HA 0.110 4.584 4.480 -0.011 0.000 0.261 645 M C 1.788 178.048 176.300 -0.066 0.000 1.180 645 M CA 0.675 55.904 55.300 -0.120 0.000 1.143 645 M CB -1.165 31.381 32.600 -0.090 0.000 1.319 645 M HN 0.453 nan 8.290 nan 0.000 0.490 646 Y N 2.131 122.383 120.300 -0.080 0.000 2.040 646 Y HA -0.336 4.207 4.550 -0.011 0.000 0.275 646 Y C 2.099 177.973 175.900 -0.043 0.000 1.171 646 Y CA 2.675 60.745 58.100 -0.049 0.000 1.123 646 Y CB -0.434 38.010 38.460 -0.026 0.000 0.963 646 Y HN 0.316 nan 8.280 nan 0.000 0.493 647 D N -0.898 119.474 120.400 -0.047 0.000 2.084 647 D HA -0.229 4.405 4.640 -0.011 0.000 0.196 647 D C 2.254 178.516 176.300 -0.064 0.000 0.985 647 D CA 1.903 55.879 54.000 -0.040 0.000 0.826 647 D CB -0.377 40.573 40.800 0.249 0.000 0.978 647 D HN 0.702 nan 8.370 nan 0.000 0.456 648 Q N -0.394 119.242 119.800 -0.273 0.000 2.124 648 Q HA -0.136 4.198 4.340 -0.011 0.000 0.202 648 Q C 2.311 178.215 176.000 -0.160 0.000 0.977 648 Q CA 1.500 57.077 55.803 -0.378 0.000 0.850 648 Q CB -0.726 27.539 28.738 -0.789 0.000 0.901 648 Q HN 0.303 nan 8.270 nan 0.000 0.429 649 C N 1.160 120.353 119.300 -0.179 0.000 2.435 649 C HA -0.037 4.416 4.460 -0.011 0.000 0.279 649 C C 2.602 177.498 174.990 -0.157 0.000 1.321 649 C CA 0.887 59.835 59.018 -0.117 0.000 1.752 649 C CB -0.767 26.915 27.740 -0.097 0.000 1.959 649 C HN 0.580 nan 8.230 nan 0.000 0.500 650 K N 0.069 120.291 120.400 -0.297 0.000 2.057 650 K HA -0.175 4.138 4.320 -0.011 0.000 0.207 650 K C 1.662 178.110 176.600 -0.255 0.000 1.049 650 K CA 1.669 57.744 56.287 -0.353 0.000 0.931 650 K CB -0.205 31.937 32.500 -0.598 0.000 0.714 650 K HN 0.634 nan 8.250 nan 0.000 0.440 651 H N -0.369 118.640 119.070 -0.102 0.000 2.395 651 H HA 0.030 4.580 4.556 -0.010 0.000 0.299 651 H C 1.961 177.297 175.328 0.013 0.000 1.070 651 H CA 1.727 57.755 56.048 -0.033 0.000 1.356 651 H CB 0.100 29.838 29.762 -0.039 0.000 1.401 651 H HN 0.137 nan 8.280 nan 0.000 0.524 652 M N -0.397 119.252 119.600 0.083 0.000 2.296 652 M HA -0.093 4.380 4.480 -0.011 0.000 0.265 652 M C 1.490 177.788 176.300 -0.005 0.000 1.064 652 M CA 0.889 56.214 55.300 0.041 0.000 1.109 652 M CB 0.133 32.754 32.600 0.036 0.000 1.396 652 M HN 0.230 nan 8.290 nan 0.000 0.430 653 L N -0.663 120.550 121.223 -0.016 0.000 2.375 653 L HA 0.039 4.372 4.340 -0.011 0.000 0.215 653 L C 1.880 178.740 176.870 -0.016 0.000 1.108 653 L CA 1.004 55.812 54.840 -0.053 0.000 0.830 653 L CB -0.609 41.407 42.059 -0.072 0.000 0.959 653 L HN 0.133 nan 8.230 nan 0.000 0.457 654 F N 0.266 120.164 119.950 -0.086 0.000 2.091 654 F HA -0.290 4.231 4.527 -0.010 0.000 0.299 654 F C 2.192 177.961 175.800 -0.051 0.000 1.103 654 F CA 1.842 59.800 58.000 -0.071 0.000 1.228 654 F CB -0.217 38.752 39.000 -0.052 0.000 0.984 654 F HN 0.027 nan 8.300 nan 0.000 0.477 655 I N -0.436 120.060 120.570 -0.124 0.000 2.361 655 I HA -0.276 3.887 4.170 -0.011 0.000 0.251 655 I C 2.678 178.633 176.117 -0.270 0.000 1.133 655 I CA 1.605 62.780 61.300 -0.207 0.000 1.413 655 I CB -1.628 36.404 38.000 0.053 0.000 1.073 655 I HN 0.262 nan 8.210 nan 0.000 0.424 656 S N 0.585 116.154 115.700 -0.218 0.000 2.382 656 S HA -0.185 4.278 4.470 -0.011 0.000 0.228 656 S C 2.184 176.609 174.600 -0.291 0.000 1.027 656 S CA 2.287 60.350 58.200 -0.227 0.000 0.991 656 S CB -0.301 62.796 63.200 -0.172 0.000 0.823 656 S HN 0.685 nan 8.310 nan 0.000 0.469 657 T N -0.433 113.936 114.554 -0.308 0.000 2.867 657 T HA -0.003 4.341 4.350 -0.011 0.000 0.268 657 T C 1.596 176.074 174.700 -0.369 0.000 1.057 657 T CA 1.090 63.011 62.100 -0.298 0.000 1.136 657 T CB -0.370 68.351 68.868 -0.246 0.000 0.874 657 T HN 0.296 nan 8.240 nan 0.000 0.466 658 E N 1.311 121.215 120.200 -0.494 0.000 2.072 658 E HA 0.087 4.431 4.350 -0.011 0.000 0.190 658 E C 2.363 178.750 176.600 -0.354 0.000 0.982 658 E CA 0.654 56.805 56.400 -0.415 0.000 0.803 658 E CB -0.408 29.020 29.700 -0.454 0.000 0.755 658 E HN 0.527 nan 8.360 nan 0.000 0.453 659 L N 0.846 121.812 121.223 -0.428 0.000 2.046 659 L HA -0.247 4.086 4.340 -0.011 0.000 0.208 659 L C 2.762 179.033 176.870 -0.997 0.000 1.077 659 L CA 1.326 55.792 54.840 -0.623 0.000 0.747 659 L CB -0.393 41.247 42.059 -0.698 0.000 0.896 659 L HN 0.138 nan 8.230 nan 0.000 0.432 660 Q N 0.617 119.909 119.800 -0.846 0.000 2.046 660 Q HA -0.233 4.100 4.340 -0.011 0.000 0.200 660 Q C 2.254 178.094 176.000 -0.267 0.000 0.975 660 Q CA 1.653 57.145 55.803 -0.518 0.000 0.836 660 Q CB -0.199 28.431 28.738 -0.180 0.000 0.896 660 Q HN 0.239 nan 8.270 nan 0.000 0.428 661 R N -0.457 119.902 120.500 -0.236 0.000 2.083 661 R HA -0.095 4.238 4.340 -0.011 0.000 0.237 661 R C 1.866 178.098 176.300 -0.113 0.000 1.137 661 R CA 1.687 57.702 56.100 -0.142 0.000 0.951 661 R CB -0.276 29.944 30.300 -0.134 0.000 0.851 661 R HN 0.408 nan 8.270 nan 0.000 0.434 662 L N 0.860 121.994 121.223 -0.148 0.000 2.558 662 L HA 0.049 4.383 4.340 -0.011 0.000 0.225 662 L C 0.216 177.053 176.870 -0.055 0.000 1.128 662 L CA 0.067 54.857 54.840 -0.085 0.000 0.868 662 L CB 0.093 42.106 42.059 -0.076 0.000 1.006 662 L HN 0.282 nan 8.230 nan 0.000 0.454 663 Q N 0.362 120.105 119.800 -0.096 0.000 2.452 663 Q HA -0.169 4.165 4.340 -0.011 0.000 0.318 663 Q C -0.321 175.747 176.000 0.113 0.000 1.386 663 Q CA 0.377 56.200 55.803 0.033 0.000 0.872 663 Q CB -1.972 26.807 28.738 0.067 0.000 1.151 663 Q HN 0.199 nan 8.270 nan 0.000 0.417 664 V N 1.431 121.382 119.914 0.061 0.000 2.655 664 V HA 0.106 4.220 4.120 -0.011 0.000 0.300 664 V C 1.280 177.655 176.094 0.468 0.000 1.044 664 V CA 0.725 63.161 62.300 0.226 0.000 1.095 664 V CB 1.406 33.356 31.823 0.212 0.000 0.952 664 V HN 0.582 nan 8.190 nan 0.000 0.485 665 S N 4.207 120.132 115.700 0.375 0.000 2.669 665 S HA 0.260 4.723 4.470 -0.011 0.000 0.270 665 S C 0.732 175.612 174.600 0.466 0.000 1.225 665 S CA -0.279 58.168 58.200 0.413 0.000 0.991 665 S CB 0.614 63.966 63.200 0.253 0.000 0.987 665 S HN 0.620 nan 8.310 nan 0.000 0.552 666 Y N 1.127 121.607 120.300 0.300 0.000 2.181 666 Y HA -0.070 4.475 4.550 -0.009 0.000 0.288 666 Y C 2.270 178.178 175.900 0.015 0.000 1.146 666 Y CA 2.152 60.274 58.100 0.037 0.000 1.164 666 Y CB -0.531 38.009 38.460 0.134 0.000 0.982 666 Y HN 0.874 nan 8.280 nan 0.000 0.515 667 E N -0.192 120.040 120.200 0.054 0.000 2.077 667 E HA -0.219 4.125 4.350 -0.011 0.000 0.193 667 E C 2.040 178.620 176.600 -0.033 0.000 0.989 667 E CA 1.456 57.829 56.400 -0.046 0.000 0.800 667 E CB -0.169 29.556 29.700 0.043 0.000 0.746 667 E HN 0.632 nan 8.360 nan 0.000 0.452 668 E N 0.261 120.496 120.200 0.057 0.000 2.058 668 E HA -0.227 4.117 4.350 -0.011 0.000 0.194 668 E C 1.942 178.577 176.600 0.058 0.000 0.997 668 E CA 1.216 57.661 56.400 0.076 0.000 0.801 668 E CB -0.260 29.520 29.700 0.132 0.000 0.746 668 E HN 0.284 nan 8.360 nan 0.000 0.450 669 Y N 1.560 121.789 120.300 -0.118 0.000 2.128 669 Y HA -0.241 4.303 4.550 -0.009 0.000 0.284 669 Y C 1.900 177.684 175.900 -0.193 0.000 1.154 669 Y CA 1.520 59.502 58.100 -0.197 0.000 1.149 669 Y CB -0.351 37.625 38.460 -0.806 0.000 0.976 669 Y HN -0.051 nan 8.280 nan 0.000 0.505 670 L N -1.030 119.884 121.223 -0.515 0.000 2.079 670 L HA -0.303 4.030 4.340 -0.011 0.000 0.210 670 L C 2.635 179.340 176.870 -0.276 0.000 1.081 670 L CA 1.401 55.917 54.840 -0.540 0.000 0.752 670 L CB -0.923 40.861 42.059 -0.458 0.000 0.896 670 L HN 0.385 nan 8.230 nan 0.000 0.433 671 C N -0.562 118.653 119.300 -0.140 0.000 2.446 671 C HA -0.152 4.302 4.460 -0.011 0.000 0.277 671 C C 2.886 177.835 174.990 -0.068 0.000 1.275 671 C CA 0.676 59.681 59.018 -0.022 0.000 1.727 671 C CB -0.586 27.183 27.740 0.049 0.000 2.010 671 C HN 0.485 nan 8.230 nan 0.000 0.486 672 M N 0.520 120.066 119.600 -0.091 0.000 2.117 672 M HA -0.183 4.291 4.480 -0.011 0.000 0.262 672 M C 2.303 178.418 176.300 -0.309 0.000 1.065 672 M CA 1.690 56.897 55.300 -0.155 0.000 1.114 672 M CB -0.507 32.068 32.600 -0.042 0.000 1.361 672 M HN 0.348 nan 8.290 nan 0.000 0.408 673 K N -0.187 120.039 120.400 -0.290 0.000 2.097 673 K HA -0.121 4.193 4.320 -0.011 0.000 0.206 673 K C 1.706 178.241 176.600 -0.110 0.000 1.049 673 K CA 1.649 57.763 56.287 -0.289 0.000 0.933 673 K CB 0.007 32.248 32.500 -0.431 0.000 0.717 673 K HN 0.243 nan 8.250 nan 0.000 0.442 674 T N 1.556 116.058 114.554 -0.087 0.000 2.821 674 T HA -0.090 4.254 4.350 -0.011 0.000 0.267 674 T C 1.699 176.286 174.700 -0.189 0.000 1.046 674 T CA 1.074 63.082 62.100 -0.154 0.000 1.139 674 T CB -0.090 68.435 68.868 -0.572 0.000 0.871 674 T HN 0.155 nan 8.240 nan 0.000 0.454 675 L N 0.409 121.549 121.223 -0.138 0.000 2.131 675 L HA -0.040 4.293 4.340 -0.011 0.000 0.210 675 L C 2.387 179.220 176.870 -0.061 0.000 1.092 675 L CA 0.992 55.801 54.840 -0.053 0.000 0.759 675 L CB -0.546 41.526 42.059 0.023 0.000 0.903 675 L HN 0.274 nan 8.230 nan 0.000 0.435 676 L N -0.852 120.287 121.223 -0.139 0.000 2.083 676 L HA -0.236 4.098 4.340 -0.011 0.000 0.209 676 L C 2.523 179.393 176.870 -0.002 0.000 1.083 676 L CA 0.701 55.459 54.840 -0.137 0.000 0.752 676 L CB -0.487 41.412 42.059 -0.266 0.000 0.899 676 L HN 0.264 nan 8.230 nan 0.000 0.433 677 L N -0.022 121.229 121.223 0.046 0.000 2.127 677 L HA -0.168 4.166 4.340 -0.011 0.000 0.211 677 L C 1.636 178.607 176.870 0.169 0.000 1.089 677 L CA 1.790 56.696 54.840 0.109 0.000 0.757 677 L CB -0.227 41.850 42.059 0.030 0.000 0.899 677 L HN 0.179 nan 8.230 nan 0.000 0.434 678 L N -1.352 119.959 121.223 0.147 0.000 2.928 678 L HA 0.226 4.559 4.340 -0.011 0.000 0.246 678 L C 1.207 178.267 176.870 0.317 0.000 1.239 678 L CA -0.064 54.954 54.840 0.298 0.000 1.035 678 L CB -0.175 41.927 42.059 0.071 0.000 1.360 678 L HN 0.041 nan 8.230 nan 0.000 0.529 679 S N -1.318 114.512 115.700 0.216 0.000 2.540 679 S HA 0.180 4.643 4.470 -0.011 0.000 0.222 679 S C 0.601 175.358 174.600 0.261 0.000 1.008 679 S CA -0.113 58.202 58.200 0.191 0.000 0.939 679 S CB 0.657 63.899 63.200 0.069 0.000 0.865 679 S HN 0.235 nan 8.310 nan 0.000 0.499 680 S N 1.955 117.811 115.700 0.261 0.000 2.707 680 S HA 0.640 5.103 4.470 -0.011 0.000 0.312 680 S C -0.388 174.392 174.600 0.301 0.000 1.116 680 S CA -0.707 57.661 58.200 0.279 0.000 1.078 680 S CB 1.689 65.077 63.200 0.313 0.000 0.997 680 S HN 0.279 nan 8.310 nan 0.000 0.477 681 V N 0.747 120.794 119.914 0.221 0.000 3.141 681 V HA 0.809 4.922 4.120 -0.011 0.000 0.312 681 V C -3.213 173.015 176.094 0.223 0.000 1.157 681 V CA -3.277 59.093 62.300 0.117 0.000 1.041 681 V CB 1.449 33.177 31.823 -0.158 0.000 1.071 681 V HN 0.435 nan 8.190 nan 0.000 0.441 682 P HA 0.257 nan 4.420 nan 0.000 0.271 682 P C 0.322 177.645 177.300 0.039 0.000 1.216 682 P CA -0.102 63.099 63.100 0.168 0.000 0.776 682 P CB 0.691 32.413 31.700 0.037 0.000 0.881 683 K N 2.892 123.308 120.400 0.027 0.000 2.152 683 K HA -0.183 4.130 4.320 -0.011 0.000 0.206 683 K C 1.451 178.034 176.600 -0.027 0.000 1.048 683 K CA 1.324 57.602 56.287 -0.016 0.000 0.933 683 K CB 0.102 32.586 32.500 -0.028 0.000 0.721 683 K HN 0.531 nan 8.250 nan 0.000 0.447 684 E N 0.240 120.425 120.200 -0.025 0.000 2.502 684 E HA 0.023 4.367 4.350 -0.011 0.000 0.194 684 E C 0.494 177.063 176.600 -0.053 0.000 1.062 684 E CA 0.733 57.111 56.400 -0.036 0.000 0.867 684 E CB -0.073 29.607 29.700 -0.034 0.000 0.888 684 E HN 0.315 nan 8.360 nan 0.000 0.510 685 G N 0.624 109.384 108.800 -0.067 0.000 2.746 685 G HA2 -0.194 3.759 3.960 -0.011 0.000 0.685 685 G HA3 -0.194 3.759 3.960 -0.011 0.000 0.685 685 G C -0.637 174.183 174.900 -0.134 0.000 1.350 685 G CA -0.268 44.772 45.100 -0.101 0.000 0.837 685 G HN 0.190 nan 8.290 nan 0.000 0.564 686 L N 0.213 121.326 121.223 -0.184 0.000 2.439 686 L HA 0.445 4.779 4.340 -0.011 0.000 0.259 686 L C 1.964 178.749 176.870 -0.142 0.000 1.129 686 L CA -0.787 53.935 54.840 -0.197 0.000 0.803 686 L CB 0.945 42.836 42.059 -0.281 0.000 1.161 686 L HN 0.796 nan 8.230 nan 0.000 0.462 687 K N -0.098 120.208 120.400 -0.157 0.000 2.057 687 K HA -0.018 4.296 4.320 -0.011 0.000 0.206 687 K C 0.688 177.243 176.600 -0.075 0.000 1.050 687 K CA 1.052 57.245 56.287 -0.156 0.000 0.935 687 K CB -0.015 32.296 32.500 -0.315 0.000 0.715 687 K HN 0.422 nan 8.250 nan 0.000 0.439 688 S N 1.731 117.408 115.700 -0.039 0.000 2.945 688 S HA 0.056 4.520 4.470 -0.011 0.000 0.227 688 S C 0.770 175.395 174.600 0.042 0.000 1.353 688 S CA -0.318 57.889 58.200 0.011 0.000 1.236 688 S CB 0.631 63.849 63.200 0.030 0.000 1.069 688 S HN 0.181 nan 8.310 nan 0.000 0.509 689 Q N 2.549 122.360 119.800 0.017 0.000 2.077 689 Q HA -0.189 4.145 4.340 -0.011 0.000 0.206 689 Q C 1.882 177.956 176.000 0.124 0.000 0.989 689 Q CA 1.948 57.786 55.803 0.057 0.000 0.853 689 Q CB -0.164 28.580 28.738 0.011 0.000 0.907 689 Q HN 0.688 nan 8.270 nan 0.000 0.418 690 E N -1.003 119.239 120.200 0.071 0.000 2.051 690 E HA -0.194 4.149 4.350 -0.011 0.000 0.192 690 E C 1.854 178.492 176.600 0.063 0.000 0.991 690 E CA 1.147 57.582 56.400 0.059 0.000 0.799 690 E CB -0.197 29.521 29.700 0.029 0.000 0.748 690 E HN 0.369 nan 8.360 nan 0.000 0.449 691 L N 0.440 121.703 121.223 0.065 0.000 2.017 691 L HA -0.131 4.203 4.340 -0.011 0.000 0.208 691 L C 2.097 179.012 176.870 0.075 0.000 1.073 691 L CA 1.689 56.559 54.840 0.051 0.000 0.745 691 L CB -0.837 41.247 42.059 0.042 0.000 0.894 691 L HN 0.221 nan 8.230 nan 0.000 0.432 692 F N 0.579 120.522 119.950 -0.011 0.000 2.095 692 F HA -0.271 4.250 4.527 -0.011 0.000 0.298 692 F C 2.169 177.979 175.800 0.016 0.000 1.104 692 F CA 2.175 60.177 58.000 0.003 0.000 1.232 692 F CB -0.462 38.533 39.000 -0.009 0.000 0.987 692 F HN 0.213 nan 8.300 nan 0.000 0.475 693 D N 0.259 120.697 120.400 0.063 0.000 2.144 693 D HA -0.222 4.412 4.640 -0.011 0.000 0.199 693 D C 2.163 178.386 176.300 -0.129 0.000 0.984 693 D CA 1.547 55.510 54.000 -0.062 0.000 0.834 693 D CB -0.463 40.373 40.800 0.061 0.000 0.955 693 D HN 0.580 nan 8.370 nan 0.000 0.465 694 E N 0.477 120.632 120.200 -0.074 0.000 2.051 694 E HA -0.157 4.187 4.350 -0.011 0.000 0.192 694 E C 2.355 178.888 176.600 -0.112 0.000 0.991 694 E CA 0.706 57.061 56.400 -0.075 0.000 0.799 694 E CB -0.082 29.592 29.700 -0.044 0.000 0.748 694 E HN 0.216 nan 8.360 nan 0.000 0.449 695 I N 0.676 121.175 120.570 -0.120 0.000 2.163 695 I HA -0.293 3.870 4.170 -0.011 0.000 0.243 695 I C 2.921 178.991 176.117 -0.078 0.000 1.085 695 I CA 1.376 62.627 61.300 -0.083 0.000 1.347 695 I CB -0.373 37.618 38.000 -0.016 0.000 1.044 695 I HN 0.139 nan 8.210 nan 0.000 0.408 696 R N 1.091 121.431 120.500 -0.267 0.000 2.081 696 R HA -0.178 4.156 4.340 -0.011 0.000 0.235 696 R C 2.308 178.570 176.300 -0.063 0.000 1.131 696 R CA 1.620 57.590 56.100 -0.217 0.000 0.960 696 R CB -0.160 29.832 30.300 -0.515 0.000 0.856 696 R HN 0.284 nan 8.270 nan 0.000 0.436 697 M N 0.351 119.893 119.600 -0.096 0.000 2.296 697 M HA -0.112 4.362 4.480 -0.011 0.000 0.265 697 M C 2.274 178.529 176.300 -0.076 0.000 1.064 697 M CA 1.970 57.242 55.300 -0.046 0.000 1.109 697 M CB -0.179 32.393 32.600 -0.047 0.000 1.396 697 M HN 0.379 nan 8.290 nan 0.000 0.430 698 T N -1.494 112.962 114.554 -0.163 0.000 2.759 698 T HA -0.197 4.147 4.350 -0.011 0.000 0.269 698 T C 1.475 175.949 174.700 -0.375 0.000 1.042 698 T CA 1.333 63.253 62.100 -0.300 0.000 1.140 698 T CB -0.671 67.934 68.868 -0.439 0.000 0.864 698 T HN 0.358 nan 8.240 nan 0.000 0.455 699 Y N 0.995 121.274 120.300 -0.035 0.000 2.395 699 Y HA 0.345 4.888 4.550 -0.011 0.000 0.293 699 Y C 2.327 178.249 175.900 0.038 0.000 1.123 699 Y CA -0.218 57.873 58.100 -0.014 0.000 1.227 699 Y CB -0.429 38.011 38.460 -0.034 0.000 1.012 699 Y HN 0.228 nan 8.280 nan 0.000 0.552 700 I N -0.032 120.642 120.570 0.173 0.000 2.252 700 I HA -0.301 3.863 4.170 -0.011 0.000 0.245 700 I C 2.059 178.267 176.117 0.153 0.000 1.102 700 I CA 1.478 62.920 61.300 0.237 0.000 1.385 700 I CB -0.305 37.871 38.000 0.293 0.000 1.064 700 I HN 0.128 nan 8.210 nan 0.000 0.414 701 K N 0.367 120.785 120.400 0.029 0.000 2.097 701 K HA -0.222 4.092 4.320 -0.011 0.000 0.205 701 K C 2.038 178.626 176.600 -0.021 0.000 1.050 701 K CA 1.285 57.549 56.287 -0.037 0.000 0.938 701 K CB -0.100 32.355 32.500 -0.077 0.000 0.718 701 K HN 0.108 nan 8.250 nan 0.000 0.442 702 E N 1.217 121.407 120.200 -0.016 0.000 2.110 702 E HA -0.174 4.170 4.350 -0.011 0.000 0.193 702 E C 1.762 178.400 176.600 0.062 0.000 0.988 702 E CA 0.671 57.074 56.400 0.006 0.000 0.804 702 E CB -0.127 29.572 29.700 -0.001 0.000 0.745 702 E HN 0.108 nan 8.360 nan 0.000 0.458 703 L N -0.008 121.283 121.223 0.113 0.000 2.012 703 L HA -0.032 4.302 4.340 -0.011 0.000 0.210 703 L C 2.167 179.131 176.870 0.156 0.000 1.073 703 L CA 2.484 57.407 54.840 0.138 0.000 0.748 703 L CB -1.172 40.987 42.059 0.166 0.000 0.891 703 L HN 0.235 nan 8.230 nan 0.000 0.431 704 G N -0.627 108.253 108.800 0.134 0.000 2.476 704 G HA2 -0.320 3.634 3.960 -0.011 0.000 0.218 704 G HA3 -0.320 3.634 3.960 -0.011 0.000 0.218 704 G C 1.675 176.585 174.900 0.017 0.000 1.164 704 G CA 1.063 46.169 45.100 0.011 0.000 0.768 704 G HN 0.464 nan 8.290 nan 0.000 0.560 705 K N 0.603 121.009 120.400 0.010 0.000 2.097 705 K HA 0.035 4.349 4.320 -0.011 0.000 0.206 705 K C 2.908 179.529 176.600 0.036 0.000 1.049 705 K CA 0.976 57.270 56.287 0.013 0.000 0.933 705 K CB -0.210 32.291 32.500 0.002 0.000 0.717 705 K HN 0.293 nan 8.250 nan 0.000 0.442 706 A N 1.259 124.110 122.820 0.052 0.000 1.969 706 A HA -0.104 4.210 4.320 -0.011 0.000 0.218 706 A C 2.076 179.705 177.584 0.076 0.000 1.169 706 A CA 1.121 53.196 52.037 0.063 0.000 0.635 706 A CB -0.429 18.610 19.000 0.065 0.000 0.810 706 A HN 0.154 nan 8.150 nan 0.000 0.445 707 I N -0.779 119.842 120.570 0.086 0.000 2.233 707 I HA -0.167 3.997 4.170 -0.011 0.000 0.243 707 I C 2.325 178.487 176.117 0.075 0.000 1.093 707 I CA 0.859 62.216 61.300 0.095 0.000 1.380 707 I CB -0.294 37.782 38.000 0.127 0.000 1.067 707 I HN 0.126 nan 8.210 nan 0.000 0.413 708 V N 1.147 121.096 119.914 0.058 0.000 2.380 708 V HA -0.345 3.769 4.120 -0.011 0.000 0.251 708 V C 2.465 178.586 176.094 0.045 0.000 1.063 708 V CA 2.002 64.329 62.300 0.044 0.000 1.055 708 V CB -0.697 31.141 31.823 0.024 0.000 0.657 708 V HN 0.412 nan 8.190 nan 0.000 0.455 709 K N 0.082 120.509 120.400 0.046 0.000 2.360 709 K HA -0.154 4.160 4.320 -0.011 0.000 0.201 709 K C 2.012 178.642 176.600 0.051 0.000 1.046 709 K CA 1.127 57.442 56.287 0.046 0.000 0.940 709 K CB -0.093 32.436 32.500 0.049 0.000 0.748 709 K HN 0.430 nan 8.250 nan 0.000 0.465 710 R N 0.464 121.000 120.500 0.059 0.000 2.323 710 R HA -0.011 4.323 4.340 -0.011 0.000 0.198 710 R C -0.171 176.160 176.300 0.052 0.000 0.988 710 R CA 0.584 56.721 56.100 0.061 0.000 1.041 710 R CB -0.062 30.281 30.300 0.071 0.000 0.926 710 R HN 0.275 nan 8.270 nan 0.000 0.476 711 E N -0.865 119.363 120.200 0.047 0.000 2.722 711 E HA -0.172 4.172 4.350 -0.011 0.000 0.265 711 E C 0.341 176.966 176.600 0.041 0.000 1.081 711 E CA 0.398 56.822 56.400 0.040 0.000 0.781 711 E CB -1.077 28.643 29.700 0.035 0.000 1.372 711 E HN 0.628 nan 8.360 nan 0.000 0.423 712 G N 0.454 109.284 108.800 0.049 0.000 2.621 712 G HA2 0.349 4.303 3.960 -0.011 0.000 0.271 712 G HA3 0.349 4.303 3.960 -0.011 0.000 0.271 712 G C 0.191 175.121 174.900 0.049 0.000 1.236 712 G CA -0.004 45.127 45.100 0.051 0.000 0.958 712 G HN 0.247 nan 8.290 nan 0.000 0.512 713 N N -1.791 116.938 118.700 0.049 0.000 2.405 713 N HA 0.207 4.940 4.740 -0.011 0.000 0.269 713 N C 1.211 176.758 175.510 0.061 0.000 1.249 713 N CA -0.033 53.043 53.050 0.044 0.000 0.974 713 N CB 0.773 39.279 38.487 0.032 0.000 1.204 713 N HN 0.200 nan 8.380 nan 0.000 0.565 714 S N -0.765 114.968 115.700 0.055 0.000 2.370 714 S HA -0.205 4.259 4.470 -0.011 0.000 0.226 714 S C 1.752 176.421 174.600 0.116 0.000 1.033 714 S CA 1.452 59.699 58.200 0.079 0.000 1.011 714 S CB -0.619 62.613 63.200 0.054 0.000 0.852 714 S HN 0.688 nan 8.310 nan 0.000 0.457 715 S N 0.874 116.616 115.700 0.071 0.000 2.368 715 S HA -0.124 4.340 4.470 -0.011 0.000 0.224 715 S C 1.950 176.632 174.600 0.137 0.000 1.029 715 S CA 1.173 59.413 58.200 0.067 0.000 0.988 715 S CB -0.310 62.891 63.200 0.001 0.000 0.838 715 S HN 0.533 nan 8.310 nan 0.000 0.462 716 Q N 0.545 120.410 119.800 0.108 0.000 2.124 716 Q HA -0.084 4.250 4.340 -0.011 0.000 0.202 716 Q C 1.994 178.089 176.000 0.158 0.000 0.977 716 Q CA 1.517 57.390 55.803 0.117 0.000 0.850 716 Q CB -0.242 28.545 28.738 0.083 0.000 0.901 716 Q HN 0.512 nan 8.270 nan 0.000 0.429 717 N N 0.181 118.979 118.700 0.163 0.000 2.084 717 N HA -0.188 4.546 4.740 -0.011 0.000 0.190 717 N C 1.154 176.813 175.510 0.248 0.000 1.030 717 N CA 0.949 54.101 53.050 0.171 0.000 0.849 717 N CB -0.515 38.048 38.487 0.127 0.000 1.012 717 N HN 0.423 nan 8.380 nan 0.000 0.423 718 W N 2.436 123.789 121.300 0.088 0.000 2.335 718 W HA -0.180 4.474 4.660 -0.011 0.000 0.311 718 W C 2.081 178.711 176.519 0.186 0.000 1.213 718 W CA 1.553 58.975 57.345 0.128 0.000 1.274 718 W CB -0.465 29.037 29.460 0.071 0.000 1.148 718 W HN 0.248 nan 8.180 nan 0.000 0.498 719 Q N 0.407 120.478 119.800 0.452 0.000 2.084 719 Q HA -0.271 4.062 4.340 -0.011 0.000 0.202 719 Q C 2.526 178.677 176.000 0.252 0.000 0.978 719 Q CA 2.209 58.204 55.803 0.320 0.000 0.844 719 Q CB -0.384 28.474 28.738 0.199 0.000 0.898 719 Q HN 0.211 nan 8.270 nan 0.000 0.426 720 R N -0.716 119.908 120.500 0.207 0.000 2.075 720 R HA -0.142 4.192 4.340 -0.011 0.000 0.232 720 R C 2.075 178.451 176.300 0.126 0.000 1.126 720 R CA 1.364 57.553 56.100 0.148 0.000 0.963 720 R CB -0.406 29.971 30.300 0.129 0.000 0.858 720 R HN 0.334 nan 8.270 nan 0.000 0.435 721 F N 0.251 120.205 119.950 0.008 0.000 2.134 721 F HA -0.244 4.276 4.527 -0.011 0.000 0.299 721 F C 1.940 177.686 175.800 -0.091 0.000 1.097 721 F CA 1.753 59.701 58.000 -0.087 0.000 1.264 721 F CB -0.587 38.321 39.000 -0.155 0.000 1.001 721 F HN 0.105 nan 8.300 nan 0.000 0.479 722 Y N 1.067 121.323 120.300 -0.073 0.000 2.165 722 Y HA -0.285 4.258 4.550 -0.011 0.000 0.286 722 Y C 2.486 178.286 175.900 -0.167 0.000 1.155 722 Y CA 2.240 60.276 58.100 -0.107 0.000 1.164 722 Y CB -0.581 37.887 38.460 0.012 0.000 0.978 722 Y HN 0.204 nan 8.280 nan 0.000 0.513 723 Q N -0.103 119.725 119.800 0.046 0.000 2.084 723 Q HA -0.174 4.160 4.340 -0.011 0.000 0.202 723 Q C 2.293 178.188 176.000 -0.175 0.000 0.978 723 Q CA 1.874 57.652 55.803 -0.043 0.000 0.844 723 Q CB -0.188 28.581 28.738 0.051 0.000 0.898 723 Q HN 0.527 nan 8.270 nan 0.000 0.426 724 L N 0.325 121.422 121.223 -0.209 0.000 2.156 724 L HA -0.125 4.209 4.340 -0.011 0.000 0.208 724 L C 2.646 179.287 176.870 -0.383 0.000 1.095 724 L CA 1.493 56.191 54.840 -0.236 0.000 0.770 724 L CB -0.794 41.148 42.059 -0.196 0.000 0.914 724 L HN 0.410 nan 8.230 nan 0.000 0.439 725 T N -3.742 110.430 114.554 -0.637 0.000 2.951 725 T HA -0.092 4.252 4.350 -0.011 0.000 0.268 725 T C 1.936 176.455 174.700 -0.301 0.000 1.073 725 T CA 0.398 62.020 62.100 -0.796 0.000 1.134 725 T CB -0.056 67.908 68.868 -1.507 0.000 0.884 725 T HN 0.045 nan 8.240 nan 0.000 0.479 726 K N 0.824 121.034 120.400 -0.317 0.000 2.057 726 K HA 0.101 4.414 4.320 -0.011 0.000 0.207 726 K C 2.205 178.744 176.600 -0.103 0.000 1.049 726 K CA 0.727 56.862 56.287 -0.253 0.000 0.931 726 K CB -0.853 31.374 32.500 -0.454 0.000 0.714 726 K HN 0.323 nan 8.250 nan 0.000 0.440 727 L N 1.538 122.691 121.223 -0.115 0.000 2.017 727 L HA -0.127 4.207 4.340 -0.011 0.000 0.208 727 L C 2.125 178.974 176.870 -0.035 0.000 1.073 727 L CA 1.437 56.253 54.840 -0.040 0.000 0.745 727 L CB -0.682 41.361 42.059 -0.027 0.000 0.894 727 L HN 0.078 nan 8.230 nan 0.000 0.432 728 L N -0.599 120.569 121.223 -0.092 0.000 2.013 728 L HA -0.269 4.064 4.340 -0.011 0.000 0.212 728 L C 2.288 179.131 176.870 -0.047 0.000 1.073 728 L CA 1.581 56.354 54.840 -0.112 0.000 0.753 728 L CB -0.896 41.127 42.059 -0.060 0.000 0.890 728 L HN 0.292 nan 8.230 nan 0.000 0.432 729 D N -0.506 119.936 120.400 0.070 0.000 2.144 729 D HA -0.168 4.466 4.640 -0.011 0.000 0.199 729 D C 2.392 178.756 176.300 0.106 0.000 0.984 729 D CA 1.673 55.761 54.000 0.146 0.000 0.834 729 D CB -0.175 40.741 40.800 0.194 0.000 0.955 729 D HN 0.348 nan 8.370 nan 0.000 0.465 730 S N -0.246 115.498 115.700 0.074 0.000 2.442 730 S HA -0.126 4.338 4.470 -0.011 0.000 0.236 730 S C 1.906 176.564 174.600 0.097 0.000 1.007 730 S CA 0.565 58.829 58.200 0.106 0.000 0.965 730 S CB -0.212 63.077 63.200 0.149 0.000 0.773 730 S HN 0.044 nan 8.310 nan 0.000 0.504 731 M N 1.513 121.121 119.600 0.013 0.000 2.213 731 M HA -0.064 4.409 4.480 -0.011 0.000 0.263 731 M C 2.012 178.286 176.300 -0.042 0.000 1.062 731 M CA 1.390 56.671 55.300 -0.032 0.000 1.105 731 M CB -1.548 30.951 32.600 -0.169 0.000 1.385 731 M HN 0.485 nan 8.290 nan 0.000 0.417 732 H N 0.283 119.362 119.070 0.015 0.000 2.352 732 H HA -0.126 4.424 4.556 -0.010 0.000 0.299 732 H C 1.605 176.933 175.328 -0.000 0.000 1.097 732 H CA 1.458 57.507 56.048 0.001 0.000 1.311 732 H CB -0.217 29.548 29.762 0.005 0.000 1.377 732 H HN 0.378 nan 8.280 nan 0.000 0.504 733 D N 0.158 120.633 120.400 0.126 0.000 2.117 733 D HA -0.092 4.542 4.640 -0.011 0.000 0.198 733 D C 2.431 178.744 176.300 0.023 0.000 0.982 733 D CA 0.484 54.519 54.000 0.059 0.000 0.828 733 D CB -0.161 40.664 40.800 0.041 0.000 0.967 733 D HN 0.119 nan 8.370 nan 0.000 0.464 734 V N 0.943 120.887 119.914 0.050 0.000 2.295 734 V HA -0.194 3.920 4.120 -0.011 0.000 0.246 734 V C 2.691 178.780 176.094 -0.008 0.000 1.049 734 V CA 1.003 63.339 62.300 0.060 0.000 1.024 734 V CB -0.379 31.532 31.823 0.147 0.000 0.648 734 V HN 0.042 nan 8.190 nan 0.000 0.447 735 V N -0.285 119.618 119.914 -0.019 0.000 2.407 735 V HA -0.214 3.900 4.120 -0.011 0.000 0.248 735 V C 2.570 178.589 176.094 -0.125 0.000 1.055 735 V CA 1.736 63.983 62.300 -0.089 0.000 1.049 735 V CB -0.617 31.150 31.823 -0.092 0.000 0.662 735 V HN 0.579 nan 8.190 nan 0.000 0.455 736 E N 0.387 120.550 120.200 -0.061 0.000 2.085 736 E HA -0.200 4.143 4.350 -0.011 0.000 0.194 736 E C 2.091 178.609 176.600 -0.137 0.000 0.994 736 E CA 1.238 57.602 56.400 -0.061 0.000 0.801 736 E CB -0.385 29.324 29.700 0.014 0.000 0.743 736 E HN 0.647 nan 8.360 nan 0.000 0.453 737 N N 0.729 119.330 118.700 -0.165 0.000 2.142 737 N HA -0.106 4.627 4.740 -0.011 0.000 0.186 737 N C 2.160 177.592 175.510 -0.129 0.000 1.023 737 N CA 0.794 53.693 53.050 -0.252 0.000 0.852 737 N CB -0.237 37.889 38.487 -0.602 0.000 0.998 737 N HN 0.204 nan 8.380 nan 0.000 0.424 738 L N 0.646 121.796 121.223 -0.121 0.000 2.131 738 L HA 0.025 4.359 4.340 -0.011 0.000 0.206 738 L C 2.276 179.041 176.870 -0.175 0.000 1.087 738 L CA 0.441 55.245 54.840 -0.061 0.000 0.767 738 L CB -0.381 41.631 42.059 -0.079 0.000 0.917 738 L HN 0.057 nan 8.230 nan 0.000 0.441 739 L N -0.742 120.243 121.223 -0.398 0.000 2.131 739 L HA -0.199 4.134 4.340 -0.011 0.000 0.210 739 L C 2.836 179.205 176.870 -0.836 0.000 1.092 739 L CA 1.068 55.402 54.840 -0.843 0.000 0.759 739 L CB -0.421 40.987 42.059 -1.085 0.000 0.903 739 L HN 0.261 nan 8.230 nan 0.000 0.435 740 S N -0.855 114.581 115.700 -0.439 0.000 2.368 740 S HA -0.198 4.265 4.470 -0.011 0.000 0.225 740 S C 1.999 176.470 174.600 -0.215 0.000 1.030 740 S CA 1.159 59.191 58.200 -0.279 0.000 0.999 740 S CB -0.224 62.835 63.200 -0.235 0.000 0.844 740 S HN 0.371 nan 8.310 nan 0.000 0.459 741 Y N 0.674 120.910 120.300 -0.107 0.000 2.200 741 Y HA -0.091 4.453 4.550 -0.010 0.000 0.290 741 Y C 3.064 179.016 175.900 0.088 0.000 1.137 741 Y CA 1.125 59.227 58.100 0.002 0.000 1.163 741 Y CB -1.023 37.434 38.460 -0.005 0.000 0.988 741 Y HN 0.487 nan 8.280 nan 0.000 0.518 742 C N -0.187 119.223 119.300 0.182 0.000 2.413 742 C HA -0.225 4.229 4.460 -0.011 0.000 0.276 742 C C 2.647 177.880 174.990 0.405 0.000 1.236 742 C CA 0.987 60.188 59.018 0.305 0.000 1.735 742 C CB -1.565 26.271 27.740 0.159 0.000 2.031 742 C HN 0.479 nan 8.230 nan 0.000 0.474 743 F N 1.087 121.112 119.950 0.124 0.000 2.163 743 F HA -0.015 4.506 4.527 -0.010 0.000 0.297 743 F C 2.636 178.519 175.800 0.139 0.000 1.094 743 F CA 1.380 59.437 58.000 0.094 0.000 1.290 743 F CB -1.443 37.549 39.000 -0.013 0.000 1.017 743 F HN 0.405 nan 8.300 nan 0.000 0.483 744 Q N -0.368 119.610 119.800 0.297 0.000 2.079 744 Q HA -0.140 4.194 4.340 -0.011 0.000 0.200 744 Q C 2.257 178.397 176.000 0.232 0.000 0.974 744 Q CA 2.178 58.100 55.803 0.198 0.000 0.840 744 Q CB -0.517 28.277 28.738 0.093 0.000 0.898 744 Q HN 0.509 nan 8.270 nan 0.000 0.430 745 T N -1.274 113.475 114.554 0.324 0.000 2.915 745 T HA -0.146 4.198 4.350 -0.011 0.000 0.269 745 T C 1.534 176.509 174.700 0.457 0.000 1.071 745 T CA 0.784 63.129 62.100 0.407 0.000 1.132 745 T CB -0.329 68.827 68.868 0.479 0.000 0.878 745 T HN 0.230 nan 8.240 nan 0.000 0.479 746 F N 1.753 121.808 119.950 0.176 0.000 2.128 746 F HA 0.293 4.814 4.527 -0.011 0.000 0.295 746 F C 1.907 177.670 175.800 -0.063 0.000 1.100 746 F CA 0.574 58.427 58.000 -0.246 0.000 1.260 746 F CB -0.370 38.269 39.000 -0.601 0.000 1.009 746 F HN 0.061 nan 8.300 nan 0.000 0.476 747 L N -0.287 120.903 121.223 -0.054 0.000 2.093 747 L HA -0.125 4.209 4.340 -0.011 0.000 0.208 747 L C 0.447 177.240 176.870 -0.129 0.000 1.085 747 L CA 1.037 55.792 54.840 -0.141 0.000 0.755 747 L CB -0.604 41.474 42.059 0.032 0.000 0.904 747 L HN 0.014 nan 8.230 nan 0.000 0.435 748 D N 0.455 120.842 120.400 -0.022 0.000 2.453 748 D HA 0.012 4.646 4.640 -0.011 0.000 0.223 748 D C 0.946 177.243 176.300 -0.006 0.000 1.183 748 D CA -0.003 53.999 54.000 0.003 0.000 0.933 748 D CB 0.716 41.553 40.800 0.062 0.000 1.038 748 D HN -0.079 nan 8.370 nan 0.000 0.513 749 K N 1.233 121.597 120.400 -0.060 0.000 2.209 749 K HA -0.115 4.198 4.320 -0.011 0.000 0.204 749 K C 1.858 178.452 176.600 -0.009 0.000 1.048 749 K CA 0.694 56.948 56.287 -0.056 0.000 0.940 749 K CB -0.621 31.829 32.500 -0.084 0.000 0.729 749 K HN 0.451 nan 8.250 nan 0.000 0.451 750 S N 0.703 116.399 115.700 -0.007 0.000 2.469 750 S HA -0.083 4.381 4.470 -0.011 0.000 0.238 750 S C 1.970 176.569 174.600 -0.002 0.000 0.998 750 S CA 0.722 58.917 58.200 -0.008 0.000 0.957 750 S CB -0.286 62.908 63.200 -0.010 0.000 0.764 750 S HN 0.217 nan 8.310 nan 0.000 0.514 751 M N 1.106 120.733 119.600 0.045 0.000 2.460 751 M HA 0.028 4.501 4.480 -0.011 0.000 0.263 751 M C 0.528 176.869 176.300 0.068 0.000 1.071 751 M CA 0.729 56.082 55.300 0.089 0.000 1.096 751 M CB -0.608 32.122 32.600 0.217 0.000 1.408 751 M HN 0.386 nan 8.290 nan 0.000 0.463 752 S N 0.599 116.336 115.700 0.061 0.000 3.635 752 S HA -0.137 4.327 4.470 -0.011 0.000 0.328 752 S C 0.032 174.706 174.600 0.124 0.000 1.135 752 S CA 0.360 58.594 58.200 0.056 0.000 0.942 752 S CB -2.229 60.961 63.200 -0.016 0.000 0.930 752 S HN 0.498 nan 8.310 nan 0.000 0.512 753 I N 1.811 122.502 120.570 0.201 0.000 2.331 753 I HA 0.265 4.429 4.170 -0.011 0.000 0.292 753 I C 0.564 176.794 176.117 0.189 0.000 0.998 753 I CA -0.382 61.032 61.300 0.191 0.000 1.267 753 I CB 0.767 38.914 38.000 0.245 0.000 1.386 753 I HN 0.077 nan 8.210 nan 0.000 0.476 754 E N 5.771 126.009 120.200 0.063 0.000 2.248 754 E HA 0.543 4.887 4.350 -0.011 0.000 0.272 754 E C -1.182 175.409 176.600 -0.015 0.000 1.008 754 E CA -0.492 55.986 56.400 0.130 0.000 0.856 754 E CB 2.057 31.808 29.700 0.084 0.000 1.120 754 E HN 0.227 nan 8.360 nan 0.000 0.397 755 F N 1.209 121.243 119.950 0.141 0.000 2.565 755 F HA 0.338 4.859 4.527 -0.010 0.000 0.313 755 F C -1.965 173.894 175.800 0.097 0.000 1.091 755 F CA -1.969 56.117 58.000 0.144 0.000 0.915 755 F CB 1.910 41.062 39.000 0.254 0.000 1.208 755 F HN 0.172 nan 8.300 nan 0.000 0.453 756 P HA 0.131 nan 4.420 nan 0.000 0.276 756 P C 0.354 177.726 177.300 0.120 0.000 1.261 756 P CA -0.175 63.000 63.100 0.125 0.000 0.800 756 P CB 1.177 32.918 31.700 0.067 0.000 1.066 757 E N -0.006 120.240 120.200 0.076 0.000 2.070 757 E HA -0.243 4.101 4.350 -0.011 0.000 0.197 757 E C 1.862 178.466 176.600 0.007 0.000 1.004 757 E CA 1.446 57.877 56.400 0.052 0.000 0.805 757 E CB -0.295 29.428 29.700 0.039 0.000 0.744 757 E HN 0.238 nan 8.360 nan 0.000 0.451 758 M N 0.207 119.800 119.600 -0.012 0.000 2.073 758 M HA -0.183 4.291 4.480 -0.011 0.000 0.258 758 M C 1.908 178.122 176.300 -0.143 0.000 1.070 758 M CA 1.456 56.718 55.300 -0.063 0.000 1.103 758 M CB -0.459 32.108 32.600 -0.056 0.000 1.321 758 M HN 0.217 nan 8.290 nan 0.000 0.405 759 L N 0.166 121.306 121.223 -0.140 0.000 2.056 759 L HA -0.016 4.318 4.340 -0.011 0.000 0.207 759 L C 2.559 179.255 176.870 -0.290 0.000 1.078 759 L CA 2.134 56.819 54.840 -0.259 0.000 0.749 759 L CB -1.599 40.422 42.059 -0.064 0.000 0.901 759 L HN 0.450 nan 8.230 nan 0.000 0.433 760 A N -0.987 121.748 122.820 -0.141 0.000 1.908 760 A HA -0.286 4.027 4.320 -0.011 0.000 0.218 760 A C 2.338 179.751 177.584 -0.285 0.000 1.181 760 A CA 1.967 53.862 52.037 -0.237 0.000 0.627 760 A CB -0.638 18.461 19.000 0.166 0.000 0.818 760 A HN 0.546 nan 8.150 nan 0.000 0.445 761 E N -0.246 119.865 120.200 -0.148 0.000 2.051 761 E HA -0.174 4.169 4.350 -0.011 0.000 0.192 761 E C 1.934 178.436 176.600 -0.164 0.000 0.991 761 E CA 1.323 57.654 56.400 -0.115 0.000 0.799 761 E CB -0.230 29.430 29.700 -0.066 0.000 0.748 761 E HN 0.660 nan 8.360 nan 0.000 0.449 762 I N 0.865 121.302 120.570 -0.222 0.000 2.179 762 I HA -0.288 3.876 4.170 -0.011 0.000 0.242 762 I C 2.465 178.473 176.117 -0.182 0.000 1.088 762 I CA 1.031 62.205 61.300 -0.210 0.000 1.357 762 I CB -0.192 37.578 38.000 -0.383 0.000 1.051 762 I HN 0.196 nan 8.210 nan 0.000 0.409 763 I N 0.148 120.518 120.570 -0.333 0.000 2.226 763 I HA -0.280 3.884 4.170 -0.011 0.000 0.245 763 I C 2.510 178.386 176.117 -0.401 0.000 1.100 763 I CA 1.485 62.584 61.300 -0.335 0.000 1.374 763 I CB -0.615 36.952 38.000 -0.722 0.000 1.057 763 I HN 0.229 nan 8.210 nan 0.000 0.413 764 T N 0.772 115.073 114.554 -0.421 0.000 2.759 764 T HA -0.154 4.190 4.350 -0.011 0.000 0.269 764 T C 1.690 176.327 174.700 -0.106 0.000 1.042 764 T CA 1.458 63.451 62.100 -0.178 0.000 1.140 764 T CB -0.265 68.572 68.868 -0.053 0.000 0.864 764 T HN 0.325 nan 8.240 nan 0.000 0.455 765 N N 0.641 119.290 118.700 -0.084 0.000 2.333 765 N HA -0.017 4.717 4.740 -0.011 0.000 0.178 765 N C 1.929 177.453 175.510 0.024 0.000 1.018 765 N CA 0.547 53.587 53.050 -0.018 0.000 0.882 765 N CB -0.215 38.273 38.487 0.003 0.000 0.984 765 N HN 0.521 nan 8.380 nan 0.000 0.434 766 Q N 0.826 120.639 119.800 0.022 0.000 2.137 766 Q HA 0.046 4.379 4.340 -0.011 0.000 0.198 766 Q C 2.038 178.001 176.000 -0.061 0.000 0.960 766 Q CA 0.565 56.433 55.803 0.109 0.000 0.847 766 Q CB 0.087 28.988 28.738 0.271 0.000 0.915 766 Q HN 0.267 nan 8.270 nan 0.000 0.448 767 I N 1.711 122.078 120.570 -0.338 0.000 2.151 767 I HA -0.257 3.907 4.170 -0.011 0.000 0.243 767 I C -0.771 175.263 176.117 -0.139 0.000 1.080 767 I CA 1.231 62.227 61.300 -0.506 0.000 1.339 767 I CB -1.187 36.447 38.000 -0.609 0.000 1.039 767 I HN 0.260 nan 8.210 nan 0.000 0.409 768 P HA -0.154 nan 4.420 nan 0.000 0.218 768 P C 1.281 178.590 177.300 0.015 0.000 1.149 768 P CA 1.332 64.423 63.100 -0.016 0.000 0.817 768 P CB -0.098 31.598 31.700 -0.007 0.000 0.785 769 K N -1.033 119.395 120.400 0.047 0.000 2.062 769 K HA -0.140 4.174 4.320 -0.011 0.000 0.205 769 K C 2.237 178.833 176.600 -0.006 0.000 1.051 769 K CA 1.276 57.595 56.287 0.053 0.000 0.941 769 K CB -1.407 31.194 32.500 0.168 0.000 0.719 769 K HN 0.239 nan 8.250 nan 0.000 0.440 770 Y N 2.267 122.509 120.300 -0.097 0.000 2.114 770 Y HA -0.214 4.330 4.550 -0.010 0.000 0.284 770 Y C 2.202 178.082 175.900 -0.033 0.000 1.143 770 Y CA 1.948 60.012 58.100 -0.061 0.000 1.135 770 Y CB -0.251 38.268 38.460 0.099 0.000 0.980 770 Y HN -0.025 nan 8.280 nan 0.000 0.499 771 S N 0.091 115.820 115.700 0.047 0.000 2.447 771 S HA -0.141 4.323 4.470 -0.011 0.000 0.233 771 S C 1.379 175.920 174.600 -0.099 0.000 1.006 771 S CA 1.225 59.401 58.200 -0.039 0.000 0.957 771 S CB -0.462 62.779 63.200 0.070 0.000 0.773 771 S HN 0.553 nan 8.310 nan 0.000 0.507 772 N N 0.541 119.193 118.700 -0.079 0.000 2.461 772 N HA 0.203 4.936 4.740 -0.011 0.000 0.188 772 N C 0.984 176.430 175.510 -0.106 0.000 1.134 772 N CA 0.402 53.409 53.050 -0.072 0.000 0.878 772 N CB 0.186 38.650 38.487 -0.037 0.000 0.972 772 N HN 0.432 nan 8.380 nan 0.000 0.456 773 G N 0.940 109.634 108.800 -0.178 0.000 2.160 773 G HA2 -0.335 3.619 3.960 -0.011 0.000 0.251 773 G HA3 -0.335 3.619 3.960 -0.011 0.000 0.251 773 G C 0.638 175.449 174.900 -0.148 0.000 1.008 773 G CA 0.285 45.268 45.100 -0.195 0.000 0.724 773 G HN 0.502 nan 8.290 nan 0.000 0.514 774 N N -0.354 118.268 118.700 -0.130 0.000 2.424 774 N HA 0.079 4.813 4.740 -0.011 0.000 0.178 774 N C 0.935 176.379 175.510 -0.110 0.000 1.060 774 N CA -0.030 52.976 53.050 -0.073 0.000 0.901 774 N CB 0.015 38.505 38.487 0.004 0.000 0.979 774 N HN 0.545 nan 8.380 nan 0.000 0.451 775 I N 2.401 122.819 120.570 -0.253 0.000 2.308 775 I HA 0.061 4.225 4.170 -0.011 0.000 0.293 775 I C 0.274 176.291 176.117 -0.167 0.000 1.078 775 I CA -0.228 60.867 61.300 -0.343 0.000 1.292 775 I CB 0.716 38.414 38.000 -0.503 0.000 1.423 775 I HN -0.059 nan 8.210 nan 0.000 0.493 776 K N 7.448 127.802 120.400 -0.077 0.000 2.211 776 K HA 0.337 4.651 4.320 -0.011 0.000 0.275 776 K C -0.673 175.867 176.600 -0.100 0.000 1.024 776 K CA -0.684 55.550 56.287 -0.088 0.000 0.887 776 K CB 0.800 33.268 32.500 -0.053 0.000 1.084 776 K HN 0.396 nan 8.250 nan 0.000 0.463 777 K N 4.912 125.165 120.400 -0.245 0.000 2.262 777 K HA 0.236 4.550 4.320 -0.011 0.000 0.282 777 K C -0.463 175.992 176.600 -0.241 0.000 1.066 777 K CA -0.363 55.625 56.287 -0.499 0.000 0.901 777 K CB 0.856 32.501 32.500 -1.425 0.000 1.089 777 K HN 0.432 nan 8.250 nan 0.000 0.476 778 L N 4.921 126.149 121.223 0.007 0.000 2.360 778 L HA 0.248 4.581 4.340 -0.011 0.000 0.276 778 L C -0.248 176.621 176.870 -0.001 0.000 1.121 778 L CA -0.283 54.547 54.840 -0.016 0.000 0.845 778 L CB 0.073 42.126 42.059 -0.010 0.000 1.143 778 L HN 0.436 nan 8.230 nan 0.000 0.452 779 L N 2.712 123.883 121.223 -0.086 0.000 2.365 779 L HA 0.324 4.658 4.340 -0.011 0.000 0.273 779 L C 0.250 177.019 176.870 -0.168 0.000 1.000 779 L CA -0.512 54.308 54.840 -0.032 0.000 0.819 779 L CB 2.100 44.174 42.059 0.026 0.000 1.284 779 L HN 0.448 nan 8.230 nan 0.000 0.418 780 F N 0.182 120.053 119.950 -0.131 0.000 2.259 780 F HA 0.012 4.533 4.527 -0.010 0.000 0.298 780 F C 1.288 176.791 175.800 -0.495 0.000 1.088 780 F CA 0.700 58.488 58.000 -0.354 0.000 1.358 780 F CB 0.093 38.743 39.000 -0.585 0.000 1.040 780 F HN 0.424 nan 8.300 nan 0.000 0.505 781 H N -1.412 117.748 119.070 0.150 0.000 2.616 781 H HA 0.369 4.919 4.556 -0.011 0.000 0.353 781 H C 1.342 176.711 175.328 0.069 0.000 1.170 781 H CA 0.151 56.253 56.048 0.091 0.000 1.212 781 H CB 0.516 30.293 29.762 0.026 0.000 1.653 781 H HN 0.000 nan 8.280 nan 0.000 0.537 782 Q N 1.271 121.189 119.800 0.196 0.000 1.968 782 Q HA -0.109 4.225 4.340 -0.011 0.000 0.216 782 Q C 0.963 177.018 176.000 0.090 0.000 1.037 782 Q CA 3.437 59.312 55.803 0.121 0.000 0.889 782 Q CB -0.860 27.950 28.738 0.120 0.000 0.998 782 Q HN 0.972 nan 8.270 nan 0.000 0.417 783 K N 0.000 120.458 120.400 0.096 0.000 2.780 783 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 783 K CA 0.000 56.328 56.287 0.068 0.000 0.838 783 K CB 0.000 nan 32.500 nan 0.000 1.064 783 K HN 0.000 nan 8.250 nan 0.000 0.543