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 1oa8_1_C DATA FIRST_RESID 562 DATA SEQUENCE GSPAAAPPTL PPYFMKGSII QLANGELKKV EDLKTEDFIQ SAEISNDLKI DATA SEQUENCE DSSTVERIED SHSPGVAVIQ FAVGEHRAQV SVEVLVEYPF FVFGQGWSSC DATA SEQUENCE CPERTSQLFD LPCSKLSVGD VCISLTLKN 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 562 G HA2 0.000 nan 3.960 nan 0.000 0.244 562 G HA3 0.000 3.787 3.960 -0.288 0.000 0.244 562 G C 0.000 174.904 174.900 0.007 0.000 0.946 562 G CA 0.000 45.103 45.100 0.005 0.000 0.502 563 S N 2.474 118.178 115.700 0.007 0.000 2.537 563 S HA 0.701 4.998 4.470 -0.288 0.000 0.275 563 S C -1.659 172.955 174.600 0.023 0.000 1.272 563 S CA -0.786 57.419 58.200 0.008 0.000 1.050 563 S CB 1.632 64.830 63.200 -0.002 0.000 0.961 563 S HN 0.258 nan 8.310 nan 0.000 0.496 564 P HA 0.407 nan 4.420 nan 0.000 0.274 564 P C -0.185 177.148 177.300 0.055 0.000 1.237 564 P CA -0.537 62.593 63.100 0.051 0.000 0.793 564 P CB 0.556 32.294 31.700 0.064 0.000 0.977 565 A N 0.950 123.809 122.820 0.064 0.000 2.249 565 A HA 0.633 4.780 4.320 -0.288 0.000 0.281 565 A C -0.068 177.558 177.584 0.070 0.000 1.127 565 A CA -0.069 52.005 52.037 0.062 0.000 0.833 565 A CB -0.133 18.905 19.000 0.063 0.000 1.140 565 A HN 0.724 nan 8.150 nan 0.000 0.502 566 A N -0.832 122.024 122.820 0.061 0.000 2.393 566 A HA 0.723 4.870 4.320 -0.288 0.000 0.306 566 A C 0.101 177.713 177.584 0.047 0.000 1.050 566 A CA 0.014 52.088 52.037 0.061 0.000 0.724 566 A CB 0.884 19.920 19.000 0.060 0.000 1.248 566 A HN 2.159 nan 8.150 nan 0.000 0.424 567 A N 2.411 125.254 122.820 0.039 0.000 2.296 567 A HA 0.712 4.859 4.320 -0.288 0.000 0.264 567 A C -2.304 175.289 177.584 0.015 0.000 1.097 567 A CA -1.180 50.860 52.037 0.005 0.000 0.811 567 A CB -0.774 18.192 19.000 -0.056 0.000 1.072 567 A HN 0.608 nan 8.150 nan 0.000 0.495 568 P HA 0.147 nan 4.420 nan 0.000 0.265 568 P C -1.859 175.471 177.300 0.050 0.000 1.193 568 P CA -0.773 62.350 63.100 0.039 0.000 0.765 568 P CB 0.157 31.890 31.700 0.055 0.000 0.823 569 P HA -0.039 nan 4.420 nan 0.000 0.233 569 P C 0.022 177.360 177.300 0.063 0.000 1.167 569 P CA 0.870 64.001 63.100 0.051 0.000 0.770 569 P CB 0.149 31.874 31.700 0.041 0.000 0.837 570 T N -1.735 112.864 114.554 0.076 0.000 2.925 570 T HA 0.599 4.776 4.350 -0.288 0.000 0.285 570 T C -0.042 174.742 174.700 0.140 0.000 1.021 570 T CA -0.912 61.243 62.100 0.091 0.000 1.042 570 T CB 1.583 70.495 68.868 0.073 0.000 1.037 570 T HN -0.161 nan 8.240 nan 0.000 0.481 571 L N 3.112 124.443 121.223 0.179 0.000 2.307 571 L HA 0.480 4.647 4.340 -0.288 0.000 0.282 571 L C -1.734 175.228 176.870 0.152 0.000 1.051 571 L CA -2.231 52.766 54.840 0.262 0.000 0.804 571 L CB 0.938 43.233 42.059 0.393 0.000 1.197 571 L HN 0.556 nan 8.230 nan 0.000 0.431 572 P HA 0.152 nan 4.420 nan 0.000 0.272 572 P C -2.282 174.781 177.300 -0.394 0.000 1.223 572 P CA -1.343 61.653 63.100 -0.173 0.000 0.784 572 P CB 0.316 31.894 31.700 -0.204 0.000 0.923 573 P HA -0.074 nan 4.420 nan 0.000 0.241 573 P C 0.947 178.075 177.300 -0.287 0.000 1.191 573 P CA 0.788 63.792 63.100 -0.159 0.000 0.771 573 P CB -0.308 31.377 31.700 -0.025 0.000 0.929 574 Y N -3.791 116.277 120.300 -0.386 0.000 2.529 574 Y HA 0.221 4.597 4.550 -0.290 0.000 0.290 574 Y C 1.487 177.091 175.900 -0.494 0.000 1.177 574 Y CA -0.406 57.464 58.100 -0.383 0.000 1.305 574 Y CB -1.608 36.631 38.460 -0.368 0.000 1.047 574 Y HN -0.304 nan 8.280 nan 0.000 0.522 575 F N 0.495 119.844 119.950 -1.003 0.000 2.502 575 F HA 0.022 4.379 4.527 -0.284 0.000 0.298 575 F C 1.305 176.602 175.800 -0.838 0.000 1.111 575 F CA -0.227 57.027 58.000 -1.244 0.000 1.445 575 F CB -0.544 37.128 39.000 -2.213 0.000 1.081 575 F HN 0.166 nan 8.300 nan 0.000 0.558 576 M N 1.835 121.274 119.600 -0.269 0.000 2.303 576 M HA 0.018 4.325 4.480 -0.288 0.000 0.350 576 M C 0.460 176.761 176.300 0.002 0.000 1.518 576 M CA 0.057 55.391 55.300 0.057 0.000 1.070 576 M CB -0.026 32.648 32.600 0.123 0.000 1.910 576 M HN -0.020 nan 8.290 nan 0.000 0.458 577 K N 3.997 124.415 120.400 0.030 0.000 2.550 577 K HA 0.136 4.283 4.320 -0.288 0.000 0.280 577 K C 0.882 177.500 176.600 0.029 0.000 0.987 577 K CA 1.313 57.614 56.287 0.023 0.000 1.048 577 K CB -0.127 32.396 32.500 0.038 0.000 0.879 577 K HN 1.006 nan 8.250 nan 0.000 0.491 578 G N 1.998 110.817 108.800 0.032 0.000 2.234 578 G HA2 -0.251 3.536 3.960 -0.288 0.000 0.235 578 G HA3 -0.251 3.536 3.960 -0.288 0.000 0.235 578 G C -0.026 174.888 174.900 0.024 0.000 0.997 578 G CA 0.209 45.327 45.100 0.029 0.000 0.623 578 G HN 0.662 nan 8.290 nan 0.000 0.514 579 S N 0.345 116.057 115.700 0.020 0.000 2.568 579 S HA 0.520 4.817 4.470 -0.288 0.000 0.282 579 S C 0.348 174.960 174.600 0.021 0.000 1.338 579 S CA 0.381 58.591 58.200 0.017 0.000 1.045 579 S CB 0.932 64.140 63.200 0.013 0.000 0.873 579 S HN 0.444 nan 8.310 nan 0.000 0.516 580 I N 3.204 123.777 120.570 0.005 0.000 2.436 580 I HA 0.354 4.352 4.170 -0.288 0.000 0.289 580 I C -0.611 175.485 176.117 -0.035 0.000 1.010 580 I CA -0.583 60.713 61.300 -0.006 0.000 1.098 580 I CB 1.316 39.310 38.000 -0.010 0.000 1.266 580 I HN 0.366 nan 8.210 nan 0.000 0.434 581 I N 4.980 125.519 120.570 -0.052 0.000 2.385 581 I HA 0.242 4.239 4.170 -0.288 0.000 0.294 581 I C 0.057 176.109 176.117 -0.109 0.000 0.988 581 I CA -0.564 60.672 61.300 -0.108 0.000 1.265 581 I CB 1.440 39.355 38.000 -0.142 0.000 1.388 581 I HN 0.607 nan 8.210 nan 0.000 0.480 582 Q N 5.948 125.677 119.800 -0.119 0.000 2.360 582 Q HA 0.472 4.639 4.340 -0.288 0.000 0.254 582 Q C -1.174 174.748 176.000 -0.130 0.000 0.975 582 Q CA -0.303 55.437 55.803 -0.105 0.000 0.912 582 Q CB 0.775 29.463 28.738 -0.084 0.000 1.212 582 Q HN 0.519 nan 8.270 nan 0.000 0.452 583 L N 2.715 123.857 121.223 -0.134 0.000 2.453 583 L HA 0.321 4.488 4.340 -0.288 0.000 0.261 583 L C 1.374 178.175 176.870 -0.114 0.000 1.179 583 L CA -0.020 54.728 54.840 -0.154 0.000 0.813 583 L CB 0.503 42.458 42.059 -0.174 0.000 1.110 583 L HN 0.867 nan 8.230 nan 0.000 0.466 584 A N 1.588 124.341 122.820 -0.111 0.000 2.024 584 A HA -0.205 3.942 4.320 -0.288 0.000 0.220 584 A C 1.772 179.318 177.584 -0.063 0.000 1.164 584 A CA 1.866 53.855 52.037 -0.079 0.000 0.643 584 A CB -0.933 18.025 19.000 -0.069 0.000 0.806 584 A HN 0.977 nan 8.150 nan 0.000 0.451 585 N N -1.054 117.606 118.700 -0.066 0.000 2.520 585 N HA 0.176 4.743 4.740 -0.288 0.000 0.185 585 N C 1.178 176.658 175.510 -0.049 0.000 1.068 585 N CA 1.532 54.551 53.050 -0.053 0.000 0.911 585 N CB -0.551 37.904 38.487 -0.053 0.000 0.961 585 N HN 0.835 nan 8.380 nan 0.000 0.446 586 G N -0.946 107.820 108.800 -0.056 0.000 2.195 586 G HA2 -0.305 3.482 3.960 -0.288 0.000 0.246 586 G HA3 -0.305 3.482 3.960 -0.288 0.000 0.246 586 G C -0.299 174.571 174.900 -0.051 0.000 0.984 586 G CA 0.102 45.172 45.100 -0.050 0.000 0.633 586 G HN 0.475 nan 8.290 nan 0.000 0.525 587 E N 0.124 120.290 120.200 -0.057 0.000 2.415 587 E HA 0.422 4.599 4.350 -0.288 0.000 0.262 587 E C 0.239 176.800 176.600 -0.065 0.000 1.038 587 E CA 0.150 56.516 56.400 -0.057 0.000 0.921 587 E CB 0.737 30.401 29.700 -0.060 0.000 0.950 587 E HN 0.364 nan 8.360 nan 0.000 0.438 588 L N 2.999 124.191 121.223 -0.052 0.000 2.322 588 L HA 0.453 4.620 4.340 -0.288 0.000 0.281 588 L C -0.142 176.704 176.870 -0.041 0.000 1.014 588 L CA -0.448 54.362 54.840 -0.049 0.000 0.815 588 L CB 1.283 43.321 42.059 -0.035 0.000 1.247 588 L HN 0.336 nan 8.230 nan 0.000 0.421 589 K N 2.284 122.658 120.400 -0.043 0.000 2.498 589 K HA 0.421 4.568 4.320 -0.288 0.000 0.254 589 K C -1.077 175.529 176.600 0.009 0.000 0.933 589 K CA -0.866 55.410 56.287 -0.019 0.000 0.806 589 K CB 2.353 34.833 32.500 -0.034 0.000 1.301 589 K HN 0.307 nan 8.250 nan 0.000 0.432 590 K N 1.267 121.688 120.400 0.036 0.000 2.414 590 K HA -0.012 4.136 4.320 -0.288 0.000 0.272 590 K C 0.961 177.633 176.600 0.120 0.000 0.993 590 K CA -0.077 56.247 56.287 0.062 0.000 0.964 590 K CB 0.997 33.536 32.500 0.065 0.000 0.925 590 K HN 0.335 nan 8.250 nan 0.000 0.487 591 V N 3.125 123.120 119.914 0.136 0.000 2.392 591 V HA -0.238 3.709 4.120 -0.288 0.000 0.249 591 V C 2.042 178.402 176.094 0.443 0.000 1.059 591 V CA 2.301 64.755 62.300 0.256 0.000 1.051 591 V CB -0.453 31.460 31.823 0.150 0.000 0.658 591 V HN 0.939 nan 8.190 nan 0.000 0.455 592 E N -1.134 119.235 120.200 0.281 0.000 2.418 592 E HA -0.201 3.977 4.350 -0.288 0.000 0.197 592 E C 1.089 177.889 176.600 0.334 0.000 1.026 592 E CA 1.365 57.959 56.400 0.322 0.000 0.862 592 E CB -0.347 29.453 29.700 0.166 0.000 0.799 592 E HN 0.616 nan 8.360 nan 0.000 0.518 593 D N 0.757 121.314 120.400 0.261 0.000 2.360 593 D HA 0.176 4.643 4.640 -0.288 0.000 0.210 593 D C 0.591 177.007 176.300 0.193 0.000 1.047 593 D CA -0.075 54.036 54.000 0.185 0.000 0.854 593 D CB 0.278 41.145 40.800 0.111 0.000 0.936 593 D HN 0.151 nan 8.370 nan 0.000 0.514 594 L N 1.493 122.881 121.223 0.274 0.000 2.525 594 L HA -0.003 4.164 4.340 -0.288 0.000 0.278 594 L C 0.884 177.903 176.870 0.248 0.000 1.218 594 L CA 0.629 55.566 54.840 0.161 0.000 0.878 594 L CB 0.451 42.591 42.059 0.135 0.000 1.127 594 L HN -0.275 nan 8.230 nan 0.000 0.492 595 K N 1.583 122.055 120.400 0.120 0.000 2.350 595 K HA 0.336 4.483 4.320 -0.288 0.000 0.241 595 K C 0.792 177.490 176.600 0.165 0.000 0.994 595 K CA -0.732 55.684 56.287 0.215 0.000 0.839 595 K CB 1.661 34.212 32.500 0.084 0.000 1.244 595 K HN 0.461 nan 8.250 nan 0.000 0.443 596 T N 1.482 116.150 114.554 0.189 0.000 2.699 596 T HA -0.151 4.027 4.350 -0.288 0.000 0.268 596 T C 1.348 176.051 174.700 0.005 0.000 1.036 596 T CA 1.774 63.890 62.100 0.027 0.000 1.147 596 T CB -0.029 68.659 68.868 -0.301 0.000 0.862 596 T HN 0.526 nan 8.240 nan 0.000 0.446 597 E N 1.119 121.302 120.200 -0.028 0.000 2.118 597 E HA -0.130 4.047 4.350 -0.288 0.000 0.195 597 E C 2.074 178.654 176.600 -0.033 0.000 0.992 597 E CA 1.130 57.514 56.400 -0.027 0.000 0.804 597 E CB -0.209 29.473 29.700 -0.029 0.000 0.741 597 E HN 0.471 nan 8.360 nan 0.000 0.458 598 D N -0.545 119.811 120.400 -0.074 0.000 2.144 598 D HA -0.114 4.354 4.640 -0.288 0.000 0.200 598 D C 1.655 177.808 176.300 -0.244 0.000 0.978 598 D CA 0.789 54.676 54.000 -0.189 0.000 0.833 598 D CB -0.205 40.409 40.800 -0.310 0.000 0.961 598 D HN 0.207 nan 8.370 nan 0.000 0.470 599 F N 1.143 120.952 119.950 -0.235 0.000 2.146 599 F HA -0.034 4.326 4.527 -0.279 0.000 0.298 599 F C 2.483 178.219 175.800 -0.107 0.000 1.096 599 F CA 0.444 58.323 58.000 -0.201 0.000 1.275 599 F CB -0.524 38.318 39.000 -0.263 0.000 1.008 599 F HN -0.113 nan 8.300 nan 0.000 0.480 600 I N -0.088 120.546 120.570 0.107 0.000 2.151 600 I HA -0.359 3.639 4.170 -0.288 0.000 0.243 600 I C 2.417 178.548 176.117 0.023 0.000 1.080 600 I CA 1.576 62.917 61.300 0.068 0.000 1.339 600 I CB -0.622 37.414 38.000 0.060 0.000 1.039 600 I HN 0.245 nan 8.210 nan 0.000 0.409 601 Q N 0.023 119.816 119.800 -0.011 0.000 2.119 601 Q HA -0.140 4.027 4.340 -0.288 0.000 0.201 601 Q C 2.441 178.416 176.000 -0.042 0.000 0.972 601 Q CA 1.712 57.498 55.803 -0.028 0.000 0.847 601 Q CB -0.165 28.546 28.738 -0.045 0.000 0.903 601 Q HN 0.465 nan 8.270 nan 0.000 0.433 602 S N 1.130 116.789 115.700 -0.069 0.000 2.368 602 S HA -0.126 4.171 4.470 -0.288 0.000 0.224 602 S C 2.120 176.695 174.600 -0.042 0.000 1.029 602 S CA 1.025 59.177 58.200 -0.080 0.000 0.988 602 S CB -0.231 62.884 63.200 -0.141 0.000 0.838 602 S HN 0.488 nan 8.310 nan 0.000 0.462 603 A N 1.298 124.111 122.820 -0.013 0.000 1.933 603 A HA -0.139 4.008 4.320 -0.288 0.000 0.218 603 A C 2.028 179.613 177.584 0.003 0.000 1.175 603 A CA 1.751 53.792 52.037 0.007 0.000 0.628 603 A CB -0.554 18.469 19.000 0.037 0.000 0.814 603 A HN 0.571 nan 8.150 nan 0.000 0.444 604 E N -0.328 119.873 120.200 0.002 0.000 2.107 604 E HA -0.085 4.092 4.350 -0.288 0.000 0.191 604 E C 1.802 178.398 176.600 -0.007 0.000 0.982 604 E CA 0.975 57.376 56.400 0.002 0.000 0.809 604 E CB -0.173 29.530 29.700 0.005 0.000 0.756 604 E HN 0.651 nan 8.360 nan 0.000 0.459 605 I N 0.431 120.992 120.570 -0.016 0.000 2.353 605 I HA -0.115 3.883 4.170 -0.288 0.000 0.248 605 I C 1.361 177.466 176.117 -0.020 0.000 1.119 605 I CA 0.278 61.566 61.300 -0.020 0.000 1.417 605 I CB 0.008 37.991 38.000 -0.029 0.000 1.078 605 I HN 0.030 nan 8.210 nan 0.000 0.421 606 S N 0.779 116.466 115.700 -0.022 0.000 2.513 606 S HA 0.115 4.413 4.470 -0.288 0.000 0.276 606 S C 0.588 175.180 174.600 -0.014 0.000 1.254 606 S CA -0.456 57.731 58.200 -0.022 0.000 1.053 606 S CB 1.003 64.186 63.200 -0.028 0.000 0.958 606 S HN 0.144 nan 8.310 nan 0.000 0.491 607 N N 2.770 121.462 118.700 -0.013 0.000 2.422 607 N HA 0.118 4.685 4.740 -0.288 0.000 0.181 607 N C 0.588 176.094 175.510 -0.007 0.000 1.080 607 N CA 0.550 53.595 53.050 -0.009 0.000 0.893 607 N CB 0.196 38.678 38.487 -0.008 0.000 0.973 607 N HN 0.681 nan 8.380 nan 0.000 0.456 608 D N -0.752 119.642 120.400 -0.010 0.000 2.366 608 D HA 0.107 4.574 4.640 -0.288 0.000 0.205 608 D C 0.116 176.413 176.300 -0.005 0.000 1.022 608 D CA 0.344 54.339 54.000 -0.008 0.000 0.868 608 D CB 1.313 42.106 40.800 -0.012 0.000 0.953 608 D HN 0.191 nan 8.370 nan 0.000 0.514 609 L N 0.846 122.065 121.223 -0.006 0.000 2.341 609 L HA 0.427 4.594 4.340 -0.288 0.000 0.267 609 L C -0.181 176.694 176.870 0.008 0.000 1.009 609 L CA -0.862 53.978 54.840 0.000 0.000 0.819 609 L CB 2.305 44.360 42.059 -0.006 0.000 1.323 609 L HN -0.195 nan 8.230 nan 0.000 0.425 610 K N 0.755 121.165 120.400 0.018 0.000 2.466 610 K HA 0.623 4.771 4.320 -0.288 0.000 0.260 610 K C -1.180 175.444 176.600 0.040 0.000 1.011 610 K CA -0.891 55.411 56.287 0.024 0.000 0.871 610 K CB 2.142 34.652 32.500 0.017 0.000 1.404 610 K HN 0.338 nan 8.250 nan 0.000 0.450 611 I N 1.545 122.144 120.570 0.047 0.000 2.395 611 I HA 0.164 4.162 4.170 -0.288 0.000 0.289 611 I C -0.334 175.807 176.117 0.040 0.000 1.023 611 I CA -0.084 61.252 61.300 0.061 0.000 1.350 611 I CB 1.155 39.203 38.000 0.080 0.000 1.409 611 I HN 0.673 nan 8.210 nan 0.000 0.507 612 D N 3.889 124.312 120.400 0.037 0.000 2.419 612 D HA 0.525 4.993 4.640 -0.288 0.000 0.234 612 D C -1.033 175.277 176.300 0.017 0.000 1.014 612 D CA -0.109 53.902 54.000 0.018 0.000 0.919 612 D CB 2.577 43.383 40.800 0.010 0.000 1.366 612 D HN 0.565 nan 8.370 nan 0.000 0.490 613 S N -0.126 115.575 115.700 0.001 0.000 2.549 613 S HA 0.743 5.041 4.470 -0.288 0.000 0.280 613 S C -1.004 173.594 174.600 -0.003 0.000 1.109 613 S CA -0.678 57.525 58.200 0.004 0.000 0.905 613 S CB 1.898 65.088 63.200 -0.016 0.000 1.081 613 S HN 0.227 nan 8.310 nan 0.000 0.477 614 S N 1.077 116.786 115.700 0.015 0.000 2.548 614 S HA 0.737 5.034 4.470 -0.288 0.000 0.286 614 S C -0.745 173.923 174.600 0.113 0.000 1.098 614 S CA -0.736 57.491 58.200 0.045 0.000 0.930 614 S CB 1.923 65.119 63.200 -0.006 0.000 1.070 614 S HN 0.813 nan 8.310 nan 0.000 0.480 615 T N 1.900 116.523 114.554 0.115 0.000 2.829 615 T HA 0.409 4.587 4.350 -0.288 0.000 0.282 615 T C -0.118 174.631 174.700 0.082 0.000 0.990 615 T CA -0.442 61.703 62.100 0.075 0.000 1.028 615 T CB 0.997 69.873 68.868 0.014 0.000 0.951 615 T HN 0.369 nan 8.240 nan 0.000 0.460 616 V N 4.170 124.070 119.914 -0.024 0.000 2.470 616 V HA 0.101 4.049 4.120 -0.288 0.000 0.276 616 V C 1.185 177.179 176.094 -0.168 0.000 1.040 616 V CA 0.383 62.553 62.300 -0.217 0.000 1.008 616 V CB 0.511 32.168 31.823 -0.276 0.000 0.990 616 V HN 0.940 nan 8.190 nan 0.000 0.477 617 E N 3.816 123.900 120.200 -0.194 0.000 2.290 617 E HA 0.198 4.375 4.350 -0.288 0.000 0.197 617 E C 0.850 177.373 176.600 -0.130 0.000 0.948 617 E CA 0.081 56.408 56.400 -0.122 0.000 0.895 617 E CB 0.835 30.486 29.700 -0.081 0.000 0.865 617 E HN 0.572 nan 8.360 nan 0.000 0.486 618 R N 0.595 120.986 120.500 -0.182 0.000 2.594 618 R HA 0.417 4.584 4.340 -0.288 0.000 0.265 618 R C -1.937 174.253 176.300 -0.183 0.000 1.070 618 R CA -0.376 55.639 56.100 -0.142 0.000 0.909 618 R CB 1.291 31.531 30.300 -0.100 0.000 1.243 618 R HN -0.084 nan 8.270 nan 0.000 0.455 619 I N 3.759 124.250 120.570 -0.131 0.000 2.466 619 I HA 0.359 4.356 4.170 -0.288 0.000 0.289 619 I C -0.426 175.653 176.117 -0.064 0.000 1.026 619 I CA -0.560 60.671 61.300 -0.115 0.000 1.078 619 I CB 2.042 39.981 38.000 -0.101 0.000 1.249 619 I HN 0.674 nan 8.210 nan 0.000 0.429 620 E N 3.845 124.017 120.200 -0.047 0.000 2.433 620 E HA 0.474 4.651 4.350 -0.288 0.000 0.273 620 E C -1.689 174.906 176.600 -0.009 0.000 0.950 620 E CA -0.994 55.392 56.400 -0.023 0.000 0.796 620 E CB 1.818 31.506 29.700 -0.019 0.000 1.330 620 E HN 0.246 nan 8.360 nan 0.000 0.455 621 D N 1.332 121.731 120.400 -0.001 0.000 2.350 621 D HA 0.165 4.632 4.640 -0.288 0.000 0.249 621 D C 0.036 176.345 176.300 0.016 0.000 1.119 621 D CA 0.061 54.063 54.000 0.004 0.000 0.886 621 D CB 1.497 42.298 40.800 0.003 0.000 1.195 621 D HN 0.495 nan 8.370 nan 0.000 0.437 622 S N 1.204 116.911 115.700 0.012 0.000 2.671 622 S HA 0.137 4.435 4.470 -0.288 0.000 0.272 622 S C 1.394 176.016 174.600 0.037 0.000 1.174 622 S CA -0.174 58.050 58.200 0.040 0.000 1.004 622 S CB 0.498 63.703 63.200 0.008 0.000 1.077 622 S HN 0.663 nan 8.310 nan 0.000 0.553 623 H N -0.414 118.661 119.070 0.009 0.000 2.421 623 H HA 0.158 4.540 4.556 -0.291 0.000 0.298 623 H C 0.325 175.658 175.328 0.009 0.000 1.087 623 H CA 1.057 57.110 56.048 0.008 0.000 1.330 623 H CB -0.449 29.318 29.762 0.008 0.000 1.388 623 H HN 0.372 nan 8.280 nan 0.000 0.526 624 S N 2.342 117.729 115.700 -0.522 0.000 2.480 624 S HA 0.283 4.581 4.470 -0.288 0.000 0.286 624 S C -2.547 171.959 174.600 -0.158 0.000 1.180 624 S CA -1.435 56.559 58.200 -0.343 0.000 1.075 624 S CB 1.513 64.475 63.200 -0.396 0.000 0.996 624 S HN 0.200 nan 8.310 nan 0.000 0.487 625 P HA 0.212 nan 4.420 nan 0.000 0.266 625 P C 1.017 178.287 177.300 -0.050 0.000 1.195 625 P CA 0.795 63.863 63.100 -0.053 0.000 0.768 625 P CB 0.195 31.872 31.700 -0.037 0.000 0.838 626 G N 0.872 109.653 108.800 -0.032 0.000 2.162 626 G HA2 -0.187 3.600 3.960 -0.288 0.000 0.260 626 G HA3 -0.187 3.600 3.960 -0.288 0.000 0.260 626 G C -0.118 174.775 174.900 -0.013 0.000 0.976 626 G CA -0.047 45.041 45.100 -0.020 0.000 0.655 626 G HN 0.542 nan 8.290 nan 0.000 0.533 627 V N 0.636 120.534 119.914 -0.028 0.000 2.487 627 V HA 0.820 4.767 4.120 -0.288 0.000 0.298 627 V C 0.553 176.648 176.094 0.002 0.000 1.028 627 V CA -0.385 61.908 62.300 -0.013 0.000 0.860 627 V CB 1.511 33.305 31.823 -0.050 0.000 0.991 627 V HN 1.057 nan 8.190 nan 0.000 0.427 628 A N 4.428 127.269 122.820 0.035 0.000 2.279 628 A HA 0.820 4.968 4.320 -0.288 0.000 0.303 628 A C -0.420 177.186 177.584 0.036 0.000 1.108 628 A CA -0.513 51.543 52.037 0.032 0.000 0.830 628 A CB 1.215 20.243 19.000 0.046 0.000 1.106 628 A HN 0.711 nan 8.150 nan 0.000 0.493 629 V N 2.690 122.614 119.914 0.018 0.000 2.350 629 V HA 0.313 4.260 4.120 -0.288 0.000 0.276 629 V C -0.227 175.839 176.094 -0.046 0.000 1.028 629 V CA 0.070 62.378 62.300 0.013 0.000 0.860 629 V CB 0.335 32.173 31.823 0.024 0.000 0.990 629 V HN 0.618 nan 8.190 nan 0.000 0.453 630 I N 4.457 124.981 120.570 -0.077 0.000 2.377 630 I HA 0.439 4.437 4.170 -0.288 0.000 0.293 630 I C 0.012 175.899 176.117 -0.383 0.000 0.987 630 I CA -0.406 60.712 61.300 -0.303 0.000 1.185 630 I CB 1.728 39.441 38.000 -0.478 0.000 1.341 630 I HN 0.601 nan 8.210 nan 0.000 0.455 631 Q N 5.889 125.447 119.800 -0.403 0.000 2.290 631 Q HA 0.491 4.658 4.340 -0.288 0.000 0.259 631 Q C -1.747 174.022 176.000 -0.385 0.000 0.941 631 Q CA -0.468 55.188 55.803 -0.246 0.000 0.912 631 Q CB 1.113 29.777 28.738 -0.124 0.000 1.244 631 Q HN 0.476 nan 8.270 nan 0.000 0.441 632 F N 1.273 121.202 119.950 -0.035 0.000 2.522 632 F HA 0.591 5.082 4.527 -0.060 0.000 0.324 632 F C 0.155 175.940 175.800 -0.025 0.000 1.077 632 F CA -0.971 57.003 58.000 -0.044 0.000 0.944 632 F CB 1.819 40.797 39.000 -0.038 0.000 1.175 632 F HN 0.582 nan 8.300 nan 0.000 0.468 633 A N 2.651 125.580 122.820 0.180 0.000 2.279 633 A HA 0.618 4.765 4.320 -0.288 0.000 0.306 633 A C -0.847 176.797 177.584 0.101 0.000 1.300 633 A CA -0.501 51.597 52.037 0.102 0.000 0.925 633 A CB -0.041 18.989 19.000 0.051 0.000 1.152 633 A HN 0.546 nan 8.150 nan 0.000 0.544 634 V N 4.134 124.094 119.914 0.078 0.000 2.364 634 V HA 0.550 4.497 4.120 -0.288 0.000 0.272 634 V C 1.390 177.492 176.094 0.012 0.000 1.036 634 V CA 0.769 63.090 62.300 0.035 0.000 0.880 634 V CB 0.083 31.918 31.823 0.019 0.000 0.991 634 V HN 1.619 nan 8.190 nan 0.000 0.460 635 G N 5.485 114.280 108.800 -0.009 0.000 2.672 635 G HA2 -0.249 3.538 3.960 -0.288 0.000 0.324 635 G HA3 -0.249 3.538 3.960 -0.288 0.000 0.324 635 G C 0.119 174.985 174.900 -0.057 0.000 1.286 635 G CA 0.442 45.524 45.100 -0.031 0.000 1.004 635 G HN 0.653 nan 8.290 nan 0.000 0.548 636 E N 0.722 120.862 120.200 -0.101 0.000 2.222 636 E HA 0.541 4.718 4.350 -0.288 0.000 0.267 636 E C 0.848 177.269 176.600 -0.299 0.000 0.963 636 E CA -0.191 56.056 56.400 -0.254 0.000 0.837 636 E CB 0.658 30.133 29.700 -0.374 0.000 1.183 636 E HN 0.644 nan 8.360 nan 0.000 0.403 637 H N 1.043 120.114 119.070 0.001 0.000 3.631 637 H HA -0.229 4.154 4.556 -0.289 0.000 0.202 637 H C -0.342 174.988 175.328 0.004 0.000 1.029 637 H CA 1.031 57.080 56.048 0.002 0.000 1.208 637 H CB -1.344 28.420 29.762 0.004 0.000 1.124 637 H HN 0.572 nan 8.280 nan 0.000 0.329 638 R N -0.684 119.832 120.500 0.027 0.000 2.747 638 R HA -0.005 4.163 4.340 -0.288 0.000 0.236 638 R C 0.469 176.806 176.300 0.061 0.000 0.819 638 R CA 0.768 56.887 56.100 0.032 0.000 0.575 638 R CB -1.547 28.762 30.300 0.015 0.000 1.219 638 R HN 0.531 nan 8.270 nan 0.000 0.518 639 A N 2.197 125.064 122.820 0.079 0.000 2.407 639 A HA 0.201 4.349 4.320 -0.288 0.000 0.248 639 A C 0.418 178.044 177.584 0.070 0.000 1.082 639 A CA -0.490 51.592 52.037 0.076 0.000 0.785 639 A CB 0.482 19.530 19.000 0.080 0.000 1.020 639 A HN 0.398 nan 8.150 nan 0.000 0.489 640 Q N 1.011 120.847 119.800 0.061 0.000 2.279 640 Q HA 0.437 4.605 4.340 -0.288 0.000 0.256 640 Q C -0.919 175.129 176.000 0.080 0.000 0.937 640 Q CA -0.199 55.644 55.803 0.067 0.000 0.933 640 Q CB 1.405 30.169 28.738 0.043 0.000 1.189 640 Q HN 0.375 nan 8.270 nan 0.000 0.417 641 V N 1.845 121.833 119.914 0.124 0.000 2.531 641 V HA 0.317 4.264 4.120 -0.288 0.000 0.301 641 V C -0.247 175.948 176.094 0.169 0.000 1.034 641 V CA -0.623 61.760 62.300 0.137 0.000 0.865 641 V CB 2.129 34.039 31.823 0.145 0.000 0.995 641 V HN 0.694 nan 8.190 nan 0.000 0.424 642 S N 3.571 119.338 115.700 0.112 0.000 2.462 642 S HA 0.763 5.060 4.470 -0.288 0.000 0.294 642 S C -0.443 174.230 174.600 0.122 0.000 1.144 642 S CA -0.497 57.757 58.200 0.090 0.000 1.088 642 S CB 1.527 64.752 63.200 0.043 0.000 1.009 642 S HN 0.507 nan 8.310 nan 0.000 0.484 643 V N 3.152 123.159 119.914 0.154 0.000 2.709 643 V HA 0.387 4.334 4.120 -0.288 0.000 0.308 643 V C -0.338 175.839 176.094 0.138 0.000 1.062 643 V CA -0.972 61.431 62.300 0.172 0.000 0.901 643 V CB 1.999 33.990 31.823 0.281 0.000 1.003 643 V HN 0.796 nan 8.190 nan 0.000 0.425 644 E N 2.572 122.838 120.200 0.109 0.000 2.180 644 E HA 0.523 4.700 4.350 -0.288 0.000 0.283 644 E C -1.135 175.520 176.600 0.092 0.000 1.061 644 E CA -0.181 56.274 56.400 0.092 0.000 0.861 644 E CB 1.777 31.529 29.700 0.086 0.000 1.056 644 E HN 0.468 nan 8.360 nan 0.000 0.407 645 V N 4.403 124.379 119.914 0.103 0.000 2.789 645 V HA 0.273 4.220 4.120 -0.288 0.000 0.311 645 V C 0.108 176.264 176.094 0.103 0.000 1.073 645 V CA -0.934 61.431 62.300 0.109 0.000 0.921 645 V CB 1.808 33.764 31.823 0.222 0.000 1.009 645 V HN 0.607 nan 8.190 nan 0.000 0.426 646 L N 3.088 124.367 121.223 0.093 0.000 2.485 646 L HA 0.093 4.260 4.340 -0.288 0.000 0.275 646 L C 1.700 178.642 176.870 0.119 0.000 1.207 646 L CA 0.074 54.967 54.840 0.088 0.000 0.855 646 L CB 1.065 43.176 42.059 0.087 0.000 1.114 646 L HN 0.793 nan 8.230 nan 0.000 0.485 647 V N -0.356 119.605 119.914 0.078 0.000 2.594 647 V HA -0.184 3.763 4.120 -0.288 0.000 0.253 647 V C 1.910 178.056 176.094 0.086 0.000 1.069 647 V CA 1.641 63.993 62.300 0.086 0.000 1.082 647 V CB -0.807 31.045 31.823 0.048 0.000 0.680 647 V HN 1.012 nan 8.190 nan 0.000 0.469 648 E N 0.088 120.317 120.200 0.048 0.000 2.481 648 E HA -0.141 4.036 4.350 -0.288 0.000 0.195 648 E C 0.893 177.474 176.600 -0.031 0.000 1.047 648 E CA -0.313 56.089 56.400 0.003 0.000 0.867 648 E CB -0.533 29.136 29.700 -0.052 0.000 0.858 648 E HN 0.727 nan 8.360 nan 0.000 0.513 649 Y N 4.297 124.529 120.300 -0.114 0.000 2.650 649 Y HA 0.060 4.434 4.550 -0.292 0.000 0.331 649 Y C -2.184 173.437 175.900 -0.466 0.000 1.165 649 Y CA -2.031 55.882 58.100 -0.312 0.000 1.473 649 Y CB 0.642 38.913 38.460 -0.314 0.000 1.224 649 Y HN -0.051 nan 8.280 nan 0.000 0.533 650 P HA 0.162 nan 4.420 nan 0.000 0.292 650 P C -1.245 175.717 177.300 -0.563 0.000 1.326 650 P CA -0.007 62.640 63.100 -0.754 0.000 0.787 650 P CB 0.325 31.477 31.700 -0.913 0.000 0.903 651 F N 2.699 122.794 119.950 0.242 0.000 2.371 651 F HA 0.386 4.784 4.527 -0.215 0.000 0.329 651 F C 0.765 176.778 175.800 0.355 0.000 1.107 651 F CA -0.469 57.783 58.000 0.419 0.000 1.137 651 F CB 0.545 39.758 39.000 0.355 0.000 1.214 651 F HN 0.198 nan 8.300 nan 0.000 0.536 652 F N 2.754 122.862 119.950 0.264 0.000 2.334 652 F HA 0.518 4.873 4.527 -0.287 0.000 0.367 652 F C -0.607 175.099 175.800 -0.157 0.000 1.115 652 F CA -0.871 56.971 58.000 -0.263 0.000 1.116 652 F CB 0.397 38.912 39.000 -0.809 0.000 1.230 652 F HN 0.047 nan 8.300 nan 0.000 0.484 653 V N 7.419 127.127 119.914 -0.343 0.000 2.461 653 V HA 0.050 3.997 4.120 -0.288 0.000 0.275 653 V C 0.099 176.145 176.094 -0.080 0.000 1.047 653 V CA -0.744 61.492 62.300 -0.107 0.000 0.955 653 V CB 0.681 32.454 31.823 -0.084 0.000 0.988 653 V HN 0.580 nan 8.190 nan 0.000 0.471 654 F N 4.784 124.710 119.950 -0.039 0.000 2.593 654 F HA 0.397 4.749 4.527 -0.291 0.000 0.393 654 F C 1.364 177.150 175.800 -0.023 0.000 1.037 654 F CA 1.363 59.364 58.000 0.001 0.000 1.195 654 F CB 0.201 39.199 39.000 -0.003 0.000 1.034 654 F HN 0.843 nan 8.300 nan 0.000 0.552 655 G N 4.049 112.659 108.800 -0.317 0.000 2.162 655 G HA2 -0.372 3.415 3.960 -0.288 0.000 0.260 655 G HA3 -0.372 3.415 3.960 -0.288 0.000 0.260 655 G C 0.580 175.414 174.900 -0.110 0.000 0.976 655 G CA 0.779 45.775 45.100 -0.174 0.000 0.655 655 G HN 0.817 nan 8.290 nan 0.000 0.533 656 Q N -1.750 117.939 119.800 -0.186 0.000 2.398 656 Q HA 0.448 4.616 4.340 -0.288 0.000 0.238 656 Q C 1.391 177.166 176.000 -0.375 0.000 0.761 656 Q CA 1.366 57.051 55.803 -0.198 0.000 0.960 656 Q CB 0.547 29.208 28.738 -0.129 0.000 1.288 656 Q HN 2.019 nan 8.270 nan 0.000 0.503 657 G N 0.760 109.059 108.800 -0.834 0.000 2.508 657 G HA2 -0.289 3.498 3.960 -0.288 0.000 0.220 657 G HA3 -0.289 3.498 3.960 -0.288 0.000 0.220 657 G C -1.211 173.026 174.900 -1.105 0.000 1.287 657 G CA -0.377 43.768 45.100 -1.592 0.000 0.916 657 G HN 0.285 nan 8.290 nan 0.000 0.574 658 W N 1.313 122.301 121.300 -0.519 0.000 2.264 658 W HA 0.491 4.974 4.660 -0.295 0.000 0.331 658 W C 0.606 177.045 176.519 -0.133 0.000 1.364 658 W CA 0.590 57.807 57.345 -0.212 0.000 1.253 658 W CB 0.731 30.160 29.460 -0.051 0.000 1.215 658 W HN 0.598 nan 8.180 nan 0.000 0.561 659 S N 1.844 117.682 115.700 0.231 0.000 2.536 659 S HA 0.652 4.949 4.470 -0.288 0.000 0.271 659 S C -0.699 174.066 174.600 0.274 0.000 1.134 659 S CA -1.075 57.232 58.200 0.178 0.000 0.897 659 S CB 1.769 65.040 63.200 0.119 0.000 1.094 659 S HN 0.435 nan 8.310 nan 0.000 0.473 660 S N -0.399 115.424 115.700 0.205 0.000 2.638 660 S HA 0.477 4.775 4.470 -0.288 0.000 0.274 660 S C 0.416 175.124 174.600 0.180 0.000 1.157 660 S CA -0.702 57.638 58.200 0.233 0.000 0.826 660 S CB 0.599 63.856 63.200 0.096 0.000 1.139 660 S HN 0.662 nan 8.310 nan 0.000 0.474 661 C N 0.296 119.711 119.300 0.191 0.000 2.456 661 C HA 0.304 4.591 4.460 -0.288 0.000 0.279 661 C C 1.334 176.365 174.990 0.068 0.000 1.427 661 C CA 0.133 59.220 59.018 0.115 0.000 1.778 661 C CB -1.311 26.500 27.740 0.118 0.000 1.842 661 C HN 0.805 nan 8.230 nan 0.000 0.531 662 C N 0.524 119.861 119.300 0.061 0.000 3.362 662 C HA 0.308 4.595 4.460 -0.288 0.000 0.276 662 C C -1.699 173.303 174.990 0.019 0.000 1.102 662 C CA -1.174 57.862 59.018 0.030 0.000 1.361 662 C CB -0.408 27.343 27.740 0.018 0.000 1.822 662 C HN 0.280 nan 8.230 nan 0.000 0.538 663 P HA -0.171 nan 4.420 nan 0.000 0.216 663 P C 1.510 178.811 177.300 0.002 0.000 1.153 663 P CA 1.557 64.668 63.100 0.018 0.000 0.858 663 P CB 0.196 31.911 31.700 0.025 0.000 0.789 664 E N -0.722 119.477 120.200 -0.002 0.000 2.118 664 E HA -0.223 3.955 4.350 -0.288 0.000 0.195 664 E C 2.134 178.716 176.600 -0.029 0.000 0.992 664 E CA 1.036 57.429 56.400 -0.012 0.000 0.804 664 E CB -0.097 29.597 29.700 -0.011 0.000 0.741 664 E HN 0.154 nan 8.360 nan 0.000 0.458 665 R N -0.626 119.854 120.500 -0.033 0.000 2.093 665 R HA -0.033 4.135 4.340 -0.288 0.000 0.224 665 R C 2.380 178.627 176.300 -0.089 0.000 1.101 665 R CA 1.433 57.496 56.100 -0.062 0.000 0.979 665 R CB -0.076 30.189 30.300 -0.058 0.000 0.877 665 R HN 0.118 nan 8.270 nan 0.000 0.441 666 T N 0.090 114.611 114.554 -0.056 0.000 2.720 666 T HA -0.192 3.985 4.350 -0.288 0.000 0.268 666 T C 1.855 176.540 174.700 -0.026 0.000 1.037 666 T CA 1.811 63.887 62.100 -0.039 0.000 1.144 666 T CB -0.275 68.579 68.868 -0.024 0.000 0.864 666 T HN 0.237 nan 8.240 nan 0.000 0.444 667 S N 0.918 116.604 115.700 -0.023 0.000 2.368 667 S HA -0.174 4.123 4.470 -0.288 0.000 0.225 667 S C 2.142 176.718 174.600 -0.040 0.000 1.030 667 S CA 1.325 59.517 58.200 -0.013 0.000 0.999 667 S CB -0.341 62.856 63.200 -0.005 0.000 0.844 667 S HN 0.554 nan 8.310 nan 0.000 0.459 668 Q N -0.298 119.460 119.800 -0.070 0.000 2.167 668 Q HA -0.026 4.141 4.340 -0.288 0.000 0.202 668 Q C 2.106 178.017 176.000 -0.148 0.000 0.970 668 Q CA 1.378 57.127 55.803 -0.089 0.000 0.855 668 Q CB -0.203 28.484 28.738 -0.086 0.000 0.911 668 Q HN 0.495 nan 8.270 nan 0.000 0.438 669 L N -1.286 119.787 121.223 -0.250 0.000 2.102 669 L HA 0.028 4.195 4.340 -0.288 0.000 0.202 669 L C 1.035 177.607 176.870 -0.495 0.000 1.076 669 L CA 1.740 56.291 54.840 -0.482 0.000 0.761 669 L CB 0.075 41.656 42.059 -0.797 0.000 0.921 669 L HN 0.063 nan 8.230 nan 0.000 0.444 670 F N -1.227 118.668 119.950 -0.093 0.000 2.728 670 F HA 0.286 4.638 4.527 -0.292 0.000 0.314 670 F C 0.740 176.493 175.800 -0.078 0.000 1.094 670 F CA -0.226 57.717 58.000 -0.094 0.000 1.217 670 F CB -0.108 38.804 39.000 -0.146 0.000 1.056 670 F HN 0.018 nan 8.300 nan 0.000 0.577 671 D N 1.129 121.578 120.400 0.082 0.000 2.870 671 D HA -0.210 4.258 4.640 -0.288 0.000 0.228 671 D C -0.474 175.855 176.300 0.048 0.000 1.147 671 D CA 0.370 54.397 54.000 0.045 0.000 0.757 671 D CB -1.207 39.617 40.800 0.039 0.000 1.091 671 D HN 0.195 nan 8.370 nan 0.000 0.429 672 L N 0.637 121.889 121.223 0.049 0.000 2.262 672 L HA 0.552 4.720 4.340 -0.288 0.000 0.288 672 L C -2.206 174.674 176.870 0.015 0.000 1.035 672 L CA -1.545 53.291 54.840 -0.007 0.000 0.820 672 L CB 1.218 43.193 42.059 -0.139 0.000 1.204 672 L HN -0.218 nan 8.230 nan 0.000 0.424 673 P HA 0.147 nan 4.420 nan 0.000 0.267 673 P C -1.053 176.302 177.300 0.092 0.000 1.209 673 P CA -0.134 63.005 63.100 0.065 0.000 0.763 673 P CB 0.466 32.212 31.700 0.078 0.000 0.816 674 C N 2.585 121.926 119.300 0.070 0.000 2.626 674 C HA 0.446 4.733 4.460 -0.288 0.000 0.310 674 C C 0.485 175.510 174.990 0.059 0.000 1.191 674 C CA -0.202 58.868 59.018 0.087 0.000 1.517 674 C CB 1.768 29.549 27.740 0.068 0.000 2.102 674 C HN 0.504 nan 8.230 nan 0.000 0.479 675 S N 1.226 116.957 115.700 0.052 0.000 2.603 675 S HA 0.219 4.516 4.470 -0.288 0.000 0.268 675 S C -0.134 174.493 174.600 0.045 0.000 1.317 675 S CA -0.343 57.876 58.200 0.032 0.000 1.012 675 S CB 0.462 63.666 63.200 0.006 0.000 0.926 675 S HN 0.674 nan 8.310 nan 0.000 0.539 676 K N 1.861 122.281 120.400 0.033 0.000 2.349 676 K HA 0.200 4.347 4.320 -0.288 0.000 0.289 676 K C -0.341 176.282 176.600 0.037 0.000 1.064 676 K CA -0.504 55.806 56.287 0.038 0.000 0.947 676 K CB 0.138 32.652 32.500 0.023 0.000 1.007 676 K HN 0.434 nan 8.250 nan 0.000 0.478 677 L N 4.200 125.461 121.223 0.063 0.000 2.559 677 L HA -0.020 4.148 4.340 -0.288 0.000 0.282 677 L C -0.512 176.354 176.870 -0.006 0.000 1.232 677 L CA 1.194 56.060 54.840 0.042 0.000 0.885 677 L CB 0.523 42.635 42.059 0.088 0.000 1.131 677 L HN 0.849 nan 8.230 nan 0.000 0.498 678 S N 2.805 118.485 115.700 -0.033 0.000 2.579 678 S HA 0.580 4.878 4.470 -0.288 0.000 0.272 678 S C -0.660 173.898 174.600 -0.070 0.000 1.141 678 S CA -1.067 57.105 58.200 -0.045 0.000 0.843 678 S CB 1.098 64.283 63.200 -0.026 0.000 1.122 678 S HN 0.456 nan 8.310 nan 0.000 0.468 679 V N 2.279 122.148 119.914 -0.075 0.000 2.644 679 V HA 0.391 4.339 4.120 -0.288 0.000 0.305 679 V C 1.800 177.859 176.094 -0.058 0.000 1.053 679 V CA 1.892 64.144 62.300 -0.081 0.000 1.186 679 V CB -0.200 31.581 31.823 -0.070 0.000 0.895 679 V HN 1.863 nan 8.190 nan 0.000 0.490 680 G N 3.750 112.514 108.800 -0.059 0.000 2.234 680 G HA2 -0.195 3.592 3.960 -0.288 0.000 0.235 680 G HA3 -0.195 3.592 3.960 -0.288 0.000 0.235 680 G C -0.044 174.838 174.900 -0.030 0.000 0.997 680 G CA 0.018 45.094 45.100 -0.040 0.000 0.623 680 G HN 0.692 nan 8.290 nan 0.000 0.514 681 D N 0.729 121.110 120.400 -0.033 0.000 2.493 681 D HA 0.388 4.855 4.640 -0.288 0.000 0.240 681 D C 0.559 176.863 176.300 0.006 0.000 1.142 681 D CA 0.313 54.307 54.000 -0.010 0.000 0.872 681 D CB 1.565 42.352 40.800 -0.022 0.000 1.173 681 D HN 0.209 nan 8.370 nan 0.000 0.467 682 V N 3.560 123.495 119.914 0.035 0.000 2.333 682 V HA 0.135 4.083 4.120 -0.288 0.000 0.274 682 V C 0.172 176.326 176.094 0.099 0.000 1.028 682 V CA -0.739 61.587 62.300 0.044 0.000 0.851 682 V CB 1.006 32.820 31.823 -0.014 0.000 1.000 682 V HN 0.646 nan 8.190 nan 0.000 0.456 683 C N 7.274 126.636 119.300 0.104 0.000 2.325 683 C HA 0.583 4.870 4.460 -0.288 0.000 0.347 683 C C 0.473 175.535 174.990 0.121 0.000 1.263 683 C CA -0.834 58.277 59.018 0.154 0.000 1.806 683 C CB -0.776 27.080 27.740 0.194 0.000 2.405 683 C HN 0.827 nan 8.230 nan 0.000 0.537 684 I N 1.259 121.884 120.570 0.091 0.000 2.607 684 I HA 0.854 4.851 4.170 -0.288 0.000 0.305 684 I C -0.141 175.937 176.117 -0.065 0.000 0.995 684 I CA 0.071 61.361 61.300 -0.015 0.000 1.148 684 I CB 1.693 39.638 38.000 -0.092 0.000 1.323 684 I HN 0.482 nan 8.210 nan 0.000 0.461 685 S N 4.811 120.508 115.700 -0.005 0.000 2.541 685 S HA 0.549 4.847 4.470 -0.288 0.000 0.271 685 S C -0.703 173.964 174.600 0.113 0.000 1.133 685 S CA -0.706 57.546 58.200 0.087 0.000 0.876 685 S CB 1.953 65.219 63.200 0.110 0.000 1.105 685 S HN 0.542 nan 8.310 nan 0.000 0.470 686 L N 3.158 124.481 121.223 0.167 0.000 2.265 686 L HA 0.515 4.682 4.340 -0.288 0.000 0.288 686 L C 0.659 177.570 176.870 0.068 0.000 1.058 686 L CA -0.122 54.786 54.840 0.113 0.000 0.809 686 L CB 0.879 42.995 42.059 0.096 0.000 1.179 686 L HN 0.824 nan 8.230 nan 0.000 0.429 687 T N 0.454 115.037 114.554 0.047 0.000 2.910 687 T HA 0.588 4.765 4.350 -0.288 0.000 0.287 687 T C -0.179 174.533 174.700 0.020 0.000 1.050 687 T CA -1.000 61.120 62.100 0.033 0.000 1.011 687 T CB 1.238 70.123 68.868 0.029 0.000 1.195 687 T HN 0.258 nan 8.240 nan 0.000 0.540 688 L N 2.104 123.336 121.223 0.015 0.000 2.410 688 L HA 0.313 4.481 4.340 -0.288 0.000 0.273 688 L C 1.700 178.576 176.870 0.009 0.000 1.144 688 L CA -0.590 54.256 54.840 0.010 0.000 0.863 688 L CB 0.848 42.912 42.059 0.009 0.000 1.140 688 L HN 0.849 nan 8.230 nan 0.000 0.463 689 K N 4.406 124.810 120.400 0.007 0.000 2.031 689 K HA -0.028 4.119 4.320 -0.288 0.000 0.205 689 K C 0.879 177.482 176.600 0.005 0.000 1.049 689 K CA 1.425 57.716 56.287 0.006 0.000 0.939 689 K CB -0.272 32.230 32.500 0.004 0.000 0.717 689 K HN 0.780 nan 8.250 nan 0.000 0.438 690 N N 0.000 118.702 118.700 0.004 0.000 1.763 690 N HA 0.000 4.567 4.740 -0.288 0.000 0.220 690 N CA 0.000 53.052 53.050 0.004 0.000 0.885 690 N CB 0.000 nan 38.487 nan 0.000 1.341 690 N HN 0.000 nan 8.380 nan 0.000 0.667