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 3lmi_1_A DATA FIRST_RESID 556 DATA SEQUENCE TGEMGILWEF DPIINKWIRL SMKLKVERKP FAEGALREAY HTVSLGVGTD DATA SEQUENCE ENYPLGTXXK LFPPIEMISP ISKNNEAMTQ LKNGTKFVLK LYKKXXXXQA DATA SEQUENCE SRELYFEDVK MQMVCRDWGN KFNQKKPPKK IEFLMSWVVE LIDRSPXSNG DATA SEQUENCE QPILCSIEPL LVGEFKKNNS NYGAVLTNRS TPQAFSHFTY ELSNKQMIVV DATA SEQUENCE DIQGVDDLYT APQIHTPDGK GFGLGNLGKA GINKFITTHK CNAVCALLDL DATA SEQUENCE DVK 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 556 T HA 0.000 nan 4.350 nan 0.000 0.228 556 T C 0.000 174.705 174.700 0.009 0.000 1.109 556 T CA 0.000 62.105 62.100 0.008 0.000 1.349 556 T CB 0.000 68.874 68.868 0.011 0.000 0.612 557 G N 1.030 109.835 108.800 0.010 0.000 2.313 557 G HA2 0.469 4.428 3.960 -0.002 0.000 0.296 557 G HA3 0.469 4.428 3.960 -0.002 0.000 0.296 557 G C -1.989 172.917 174.900 0.010 0.000 1.356 557 G CA -0.018 45.088 45.100 0.010 0.000 0.833 557 G HN 0.707 nan 8.290 nan 0.000 0.552 558 E N -0.427 119.777 120.200 0.007 0.000 2.222 558 E HA 0.722 5.071 4.350 -0.002 0.000 0.272 558 E C -0.212 176.389 176.600 0.003 0.000 0.982 558 E CA -1.063 55.339 56.400 0.004 0.000 0.842 558 E CB 1.511 31.206 29.700 -0.008 0.000 1.144 558 E HN 0.290 nan 8.360 nan 0.000 0.397 559 M N 1.176 120.774 119.600 -0.003 0.000 2.291 559 M HA 0.490 4.969 4.480 -0.002 0.000 0.324 559 M C 0.274 176.534 176.300 -0.066 0.000 1.148 559 M CA -0.310 54.974 55.300 -0.026 0.000 1.104 559 M CB 1.073 33.666 32.600 -0.012 0.000 1.483 559 M HN 0.841 nan 8.290 nan 0.000 0.467 560 G N 1.674 110.412 108.800 -0.104 0.000 2.696 560 G HA2 0.647 4.606 3.960 -0.002 0.000 0.295 560 G HA3 0.647 4.606 3.960 -0.002 0.000 0.295 560 G C -1.338 173.453 174.900 -0.181 0.000 1.398 560 G CA -0.571 44.461 45.100 -0.113 0.000 0.920 560 G HN 0.501 nan 8.290 nan 0.000 0.492 561 I N 1.504 121.980 120.570 -0.157 0.000 2.325 561 I HA 0.332 4.501 4.170 -0.002 0.000 0.291 561 I C -0.402 175.687 176.117 -0.046 0.000 1.019 561 I CA -0.656 60.543 61.300 -0.168 0.000 1.302 561 I CB 1.099 39.039 38.000 -0.099 0.000 1.401 561 I HN 0.282 nan 8.210 nan 0.000 0.485 562 L N 7.924 129.066 121.223 -0.135 0.000 2.307 562 L HA 0.521 4.860 4.340 -0.002 0.000 0.284 562 L C -1.612 175.266 176.870 0.012 0.000 1.023 562 L CA -0.140 54.698 54.840 -0.003 0.000 0.810 562 L CB 1.306 43.310 42.059 -0.091 0.000 1.231 562 L HN 0.403 nan 8.230 nan 0.000 0.423 563 W N 4.376 125.828 121.300 0.254 0.000 2.471 563 W HA 0.545 5.203 4.660 -0.003 0.000 0.318 563 W C -0.339 176.572 176.519 0.654 0.000 1.034 563 W CA -0.433 57.178 57.345 0.444 0.000 1.224 563 W CB 1.324 31.039 29.460 0.425 0.000 1.335 563 W HN 0.492 nan 8.180 nan 0.000 0.452 564 E N 3.115 123.802 120.200 0.812 0.000 2.183 564 E HA 0.433 4.782 4.350 -0.002 0.000 0.271 564 E C -1.641 175.205 176.600 0.409 0.000 0.919 564 E CA -0.931 55.836 56.400 0.612 0.000 0.781 564 E CB 1.346 31.359 29.700 0.521 0.000 1.140 564 E HN 0.321 nan 8.360 nan 0.000 0.402 565 F N 3.646 123.506 119.950 -0.150 0.000 2.420 565 F HA 0.317 4.844 4.527 -0.000 0.000 0.342 565 F C -0.650 174.958 175.800 -0.320 0.000 1.113 565 F CA -0.765 56.862 58.000 -0.623 0.000 1.059 565 F CB 1.354 39.611 39.000 -1.239 0.000 1.128 565 F HN 0.344 nan 8.300 nan 0.000 0.475 566 D N 8.323 128.115 120.400 -1.013 0.000 2.460 566 D HA 0.346 4.985 4.640 -0.002 0.000 0.232 566 D C -2.044 173.670 176.300 -0.977 0.000 1.079 566 D CA -2.493 51.079 54.000 -0.714 0.000 0.864 566 D CB 1.883 42.457 40.800 -0.376 0.000 1.048 566 D HN 0.205 nan 8.370 nan 0.000 0.523 567 P HA -0.098 nan 4.420 nan 0.000 0.216 567 P C 1.713 178.858 177.300 -0.258 0.000 1.153 567 P CA 0.617 63.491 63.100 -0.377 0.000 0.858 567 P CB 0.456 32.122 31.700 -0.058 0.000 0.789 568 I N -0.515 119.929 120.570 -0.209 0.000 2.614 568 I HA -0.139 4.030 4.170 -0.002 0.000 0.258 568 I C 1.677 177.715 176.117 -0.132 0.000 1.189 568 I CA 1.118 62.337 61.300 -0.134 0.000 1.462 568 I CB -0.090 37.850 38.000 -0.099 0.000 1.092 568 I HN -0.122 nan 8.210 nan 0.000 0.442 569 I N -2.911 117.546 120.570 -0.188 0.000 3.956 569 I HA 0.242 4.411 4.170 -0.002 0.000 0.333 569 I C 0.708 176.732 176.117 -0.156 0.000 1.302 569 I CA -0.115 61.098 61.300 -0.144 0.000 1.122 569 I CB -0.179 37.748 38.000 -0.122 0.000 1.013 569 I HN 0.104 nan 8.210 nan 0.000 0.405 570 N N 2.782 121.334 118.700 -0.246 0.000 2.725 570 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 570 N C -0.866 174.571 175.510 -0.122 0.000 1.031 570 N CA 1.012 53.963 53.050 -0.164 0.000 0.720 570 N CB -0.794 37.703 38.487 0.016 0.000 0.930 570 N HN 0.694 nan 8.380 nan 0.000 0.543 571 K N -0.728 119.465 120.400 -0.345 0.000 2.509 571 K HA 0.437 4.756 4.320 -0.002 0.000 0.266 571 K C -0.926 175.586 176.600 -0.147 0.000 0.987 571 K CA -0.663 55.575 56.287 -0.082 0.000 0.868 571 K CB 1.027 33.533 32.500 0.010 0.000 1.421 571 K HN 0.046 nan 8.250 nan 0.000 0.444 572 W N 1.983 123.416 121.300 0.222 0.000 2.438 572 W HA 0.493 5.154 4.660 0.002 0.000 0.324 572 W C -0.175 176.487 176.519 0.237 0.000 1.119 572 W CA -0.431 57.129 57.345 0.358 0.000 1.221 572 W CB 0.668 30.471 29.460 0.572 0.000 1.253 572 W HN 0.201 nan 8.180 nan 0.000 0.555 573 I N 3.264 124.101 120.570 0.444 0.000 2.354 573 I HA 0.385 4.554 4.170 -0.002 0.000 0.292 573 I C 0.113 176.322 176.117 0.154 0.000 0.989 573 I CA -1.147 60.293 61.300 0.232 0.000 1.188 573 I CB 1.366 39.460 38.000 0.156 0.000 1.342 573 I HN 0.300 nan 8.210 nan 0.000 0.457 574 R N 7.093 127.546 120.500 -0.079 0.000 2.295 574 R HA 0.762 5.101 4.340 -0.002 0.000 0.324 574 R C -1.357 174.780 176.300 -0.271 0.000 0.968 574 R CA -0.339 55.501 56.100 -0.433 0.000 0.837 574 R CB 0.941 30.813 30.300 -0.712 0.000 1.133 574 R HN 0.642 nan 8.270 nan 0.000 0.450 575 L N 1.298 122.358 121.223 -0.272 0.000 2.170 575 L HA 0.607 4.946 4.340 -0.002 0.000 0.247 575 L C -0.456 176.312 176.870 -0.169 0.000 1.078 575 L CA -0.999 53.746 54.840 -0.158 0.000 0.936 575 L CB 2.182 44.179 42.059 -0.102 0.000 1.528 575 L HN 0.714 nan 8.230 nan 0.000 0.455 576 S N 0.204 115.838 115.700 -0.110 0.000 2.599 576 S HA 0.911 5.380 4.470 -0.002 0.000 0.287 576 S C -0.782 173.760 174.600 -0.097 0.000 1.105 576 S CA -0.694 57.441 58.200 -0.109 0.000 0.899 576 S CB 2.214 65.398 63.200 -0.027 0.000 1.100 576 S HN 0.689 nan 8.310 nan 0.000 0.482 577 M N 0.303 119.846 119.600 -0.095 0.000 2.721 577 M HA 0.652 5.131 4.480 -0.002 0.000 0.271 577 M C -1.958 174.318 176.300 -0.040 0.000 1.259 577 M CA -0.780 54.473 55.300 -0.079 0.000 0.835 577 M CB 2.054 34.577 32.600 -0.128 0.000 1.689 577 M HN 0.760 nan 8.290 nan 0.000 0.470 578 K N 2.163 122.554 120.400 -0.016 0.000 2.324 578 K HA 0.773 5.092 4.320 -0.002 0.000 0.253 578 K C -2.032 174.595 176.600 0.044 0.000 0.932 578 K CA -0.700 55.594 56.287 0.012 0.000 0.799 578 K CB 1.927 34.436 32.500 0.015 0.000 1.154 578 K HN 0.752 nan 8.250 nan 0.000 0.425 579 L N 0.437 121.695 121.223 0.058 0.000 2.469 579 L HA 0.703 5.042 4.340 -0.002 0.000 0.256 579 L C -1.668 175.230 176.870 0.045 0.000 1.006 579 L CA -0.789 54.112 54.840 0.102 0.000 0.832 579 L CB 1.662 43.840 42.059 0.198 0.000 1.421 579 L HN 0.522 nan 8.230 nan 0.000 0.410 580 K N 1.219 121.634 120.400 0.024 0.000 2.535 580 K HA 0.740 5.059 4.320 -0.002 0.000 0.253 580 K C -1.911 174.661 176.600 -0.047 0.000 0.953 580 K CA -0.559 55.723 56.287 -0.009 0.000 0.863 580 K CB 1.772 34.271 32.500 -0.002 0.000 1.111 580 K HN 0.754 nan 8.250 nan 0.000 0.431 581 V N 4.393 124.279 119.914 -0.048 0.000 2.384 581 V HA 0.392 4.511 4.120 -0.002 0.000 0.287 581 V C -0.394 175.694 176.094 -0.010 0.000 1.020 581 V CA -0.489 61.776 62.300 -0.058 0.000 0.850 581 V CB 1.164 32.924 31.823 -0.105 0.000 0.987 581 V HN 0.956 nan 8.190 nan 0.000 0.436 582 E N 4.384 124.614 120.200 0.050 0.000 2.485 582 E HA -0.036 4.313 4.350 -0.002 0.000 0.266 582 E C 0.920 177.596 176.600 0.127 0.000 1.090 582 E CA 0.231 56.691 56.400 0.099 0.000 0.987 582 E CB 0.599 30.393 29.700 0.158 0.000 0.974 582 E HN 0.655 nan 8.360 nan 0.000 0.455 583 R N 1.649 122.216 120.500 0.113 0.000 2.119 583 R HA -0.039 4.300 4.340 -0.002 0.000 0.222 583 R C -0.051 176.377 176.300 0.214 0.000 1.088 583 R CA 1.101 57.265 56.100 0.107 0.000 0.984 583 R CB 0.301 30.642 30.300 0.067 0.000 0.884 583 R HN 0.296 nan 8.270 nan 0.000 0.447 584 K N 1.352 121.891 120.400 0.231 0.000 2.259 584 K HA 0.394 4.713 4.320 -0.002 0.000 0.249 584 K C -2.534 174.128 176.600 0.104 0.000 0.942 584 K CA -2.210 54.198 56.287 0.201 0.000 0.816 584 K CB 1.906 34.462 32.500 0.094 0.000 1.155 584 K HN 0.032 nan 8.250 nan 0.000 0.428 585 P HA 0.024 nan 4.420 nan 0.000 0.271 585 P C -0.193 176.941 177.300 -0.277 0.000 1.218 585 P CA -0.166 62.511 63.100 -0.705 0.000 0.780 585 P CB 0.300 31.473 31.700 -0.879 0.000 0.901 586 F N 0.226 119.963 119.950 -0.354 0.000 2.714 586 F HA 0.645 5.170 4.527 -0.002 0.000 0.294 586 F C 0.343 176.011 175.800 -0.221 0.000 1.120 586 F CA -0.291 57.573 58.000 -0.227 0.000 1.398 586 F CB 0.122 38.981 39.000 -0.234 0.000 1.120 586 F HN 0.392 nan 8.300 nan 0.000 0.589 587 A N 0.584 122.842 122.820 -0.937 0.000 2.602 587 A HA 0.745 5.064 4.320 -0.002 0.000 0.290 587 A C -1.262 175.971 177.584 -0.586 0.000 1.114 587 A CA -0.455 51.155 52.037 -0.712 0.000 0.683 587 A CB 1.380 19.852 19.000 -0.880 0.000 1.281 587 A HN 0.472 nan 8.150 nan 0.000 0.416 588 E N -0.469 119.495 120.200 -0.393 0.000 2.416 588 E HA 0.664 5.013 4.350 -0.002 0.000 0.280 588 E C -0.179 176.298 176.600 -0.205 0.000 1.055 588 E CA -0.634 55.590 56.400 -0.292 0.000 0.825 588 E CB 1.251 30.815 29.700 -0.227 0.000 1.312 588 E HN 1.325 nan 8.360 nan 0.000 0.452 589 G N -0.457 108.255 108.800 -0.148 0.000 3.135 589 G HA2 0.554 4.513 3.960 -0.002 0.000 0.278 589 G HA3 0.554 4.513 3.960 -0.002 0.000 0.278 589 G C 0.245 175.114 174.900 -0.051 0.000 1.302 589 G CA -0.333 44.713 45.100 -0.089 0.000 0.880 589 G HN 0.583 nan 8.290 nan 0.000 0.574 590 A N -1.111 121.696 122.820 -0.021 0.000 2.067 590 A HA 0.220 4.539 4.320 -0.002 0.000 0.219 590 A C 2.096 179.692 177.584 0.020 0.000 1.158 590 A CA 1.204 53.239 52.037 -0.003 0.000 0.661 590 A CB -0.334 18.669 19.000 0.004 0.000 0.801 590 A HN 0.374 nan 8.150 nan 0.000 0.452 591 L N -2.257 118.986 121.223 0.034 0.000 2.362 591 L HA 0.230 4.569 4.340 -0.002 0.000 0.204 591 L C 1.039 177.967 176.870 0.097 0.000 1.060 591 L CA 0.299 55.204 54.840 0.108 0.000 0.827 591 L CB 0.109 42.265 42.059 0.161 0.000 1.027 591 L HN 0.210 nan 8.230 nan 0.000 0.474 592 R N -0.634 119.852 120.500 -0.023 0.000 2.817 592 R HA 0.497 4.836 4.340 -0.002 0.000 0.268 592 R C -1.134 175.090 176.300 -0.127 0.000 1.027 592 R CA -0.741 55.305 56.100 -0.091 0.000 0.928 592 R CB 1.887 32.051 30.300 -0.227 0.000 1.228 592 R HN -0.097 nan 8.270 nan 0.000 0.469 593 E N 0.213 120.338 120.200 -0.125 0.000 2.212 593 E HA 0.604 4.953 4.350 -0.002 0.000 0.268 593 E C -1.302 175.113 176.600 -0.308 0.000 0.902 593 E CA -0.867 55.383 56.400 -0.251 0.000 0.779 593 E CB 2.288 31.855 29.700 -0.222 0.000 1.172 593 E HN 0.559 nan 8.360 nan 0.000 0.409 594 A N 2.684 125.158 122.820 -0.576 0.000 2.342 594 A HA 0.645 4.964 4.320 -0.002 0.000 0.323 594 A C -1.630 175.580 177.584 -0.622 0.000 1.125 594 A CA -0.489 51.245 52.037 -0.505 0.000 0.785 594 A CB 0.469 19.075 19.000 -0.656 0.000 1.221 594 A HN 0.589 nan 8.150 nan 0.000 0.463 595 Y N 1.563 121.835 120.300 -0.046 0.000 2.376 595 Y HA 0.363 4.912 4.550 -0.002 0.000 0.340 595 Y C 0.537 176.507 175.900 0.117 0.000 0.965 595 Y CA -0.620 57.525 58.100 0.075 0.000 1.078 595 Y CB 1.381 39.849 38.460 0.013 0.000 1.193 595 Y HN 0.658 nan 8.280 nan 0.000 0.452 596 H N 2.040 121.297 119.070 0.313 0.000 2.897 596 H HA 0.286 4.841 4.556 -0.002 0.000 0.347 596 H C -0.370 174.900 175.328 -0.097 0.000 1.068 596 H CA 0.477 56.521 56.048 -0.007 0.000 1.426 596 H CB 0.948 30.626 29.762 -0.140 0.000 1.410 596 H HN 0.649 nan 8.280 nan 0.000 0.597 597 T N 1.887 116.336 114.554 -0.176 0.000 2.894 597 T HA 0.327 4.676 4.350 -0.002 0.000 0.309 597 T C -0.752 173.652 174.700 -0.493 0.000 1.208 597 T CA -0.645 61.190 62.100 -0.442 0.000 1.016 597 T CB 2.314 70.654 68.868 -0.880 0.000 1.192 597 T HN 0.370 nan 8.240 nan 0.000 0.491 598 V N 1.380 121.135 119.914 -0.265 0.000 2.735 598 V HA 0.791 4.910 4.120 -0.002 0.000 0.310 598 V C -0.189 176.016 176.094 0.185 0.000 1.061 598 V CA -0.515 61.767 62.300 -0.031 0.000 0.913 598 V CB 2.092 33.912 31.823 -0.004 0.000 1.005 598 V HN 0.976 nan 8.190 nan 0.000 0.428 599 S N 5.248 121.169 115.700 0.368 0.000 2.523 599 S HA 0.463 4.932 4.470 -0.002 0.000 0.275 599 S C 0.291 174.962 174.600 0.117 0.000 1.281 599 S CA -0.378 58.000 58.200 0.297 0.000 1.050 599 S CB 0.547 63.842 63.200 0.157 0.000 0.937 599 S HN 0.697 nan 8.310 nan 0.000 0.492 600 L N 4.584 125.854 121.223 0.077 0.000 2.910 600 L HA 0.477 4.816 4.340 -0.002 0.000 0.252 600 L C 0.857 177.734 176.870 0.012 0.000 1.195 600 L CA -0.031 54.831 54.840 0.037 0.000 1.003 600 L CB -0.154 41.925 42.059 0.033 0.000 1.328 600 L HN 0.943 nan 8.230 nan 0.000 0.540 601 G N -0.205 108.591 108.800 -0.008 0.000 2.465 601 G HA2 0.066 4.025 3.960 -0.002 0.000 0.681 601 G HA3 0.066 4.025 3.960 -0.002 0.000 0.681 601 G C -1.383 173.481 174.900 -0.061 0.000 1.340 601 G CA -1.006 44.075 45.100 -0.032 0.000 0.884 601 G HN -0.216 nan 8.290 nan 0.000 0.650 602 V N 1.080 120.948 119.914 -0.077 0.000 2.628 602 V HA 0.986 5.105 4.120 -0.002 0.000 0.306 602 V C 1.001 177.059 176.094 -0.061 0.000 1.045 602 V CA 0.526 62.768 62.300 -0.097 0.000 0.905 602 V CB 1.445 33.182 31.823 -0.143 0.000 0.997 602 V HN 1.892 nan 8.190 nan 0.000 0.436 603 G N 1.865 110.634 108.800 -0.052 0.000 2.975 603 G HA2 0.706 4.665 3.960 -0.002 0.000 0.291 603 G HA3 0.706 4.665 3.960 -0.002 0.000 0.291 603 G C -0.347 174.537 174.900 -0.026 0.000 1.334 603 G CA 0.093 45.177 45.100 -0.027 0.000 0.843 603 G HN 0.786 nan 8.290 nan 0.000 0.548 604 T N -2.131 112.418 114.554 -0.007 0.000 2.881 604 T HA 0.424 4.773 4.350 -0.002 0.000 0.278 604 T C 0.369 175.082 174.700 0.022 0.000 0.982 604 T CA 0.395 62.491 62.100 -0.007 0.000 0.989 604 T CB 1.709 70.575 68.868 -0.005 0.000 1.058 604 T HN 0.534 nan 8.240 nan 0.000 0.529 605 D N -1.088 119.319 120.400 0.011 0.000 2.368 605 D HA 0.078 4.717 4.640 -0.002 0.000 0.218 605 D C 1.005 177.360 176.300 0.091 0.000 1.112 605 D CA -0.181 53.859 54.000 0.066 0.000 0.834 605 D CB -0.184 40.590 40.800 -0.045 0.000 0.953 605 D HN 0.778 nan 8.370 nan 0.000 0.505 606 E N 0.560 120.782 120.200 0.036 0.000 2.118 606 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 606 E C 1.260 177.832 176.600 -0.046 0.000 0.992 606 E CA 1.014 57.413 56.400 -0.002 0.000 0.804 606 E CB -0.074 29.616 29.700 -0.016 0.000 0.741 606 E HN 0.217 nan 8.360 nan 0.000 0.458 607 N N -0.081 118.547 118.700 -0.119 0.000 2.520 607 N HA -0.101 4.638 4.740 -0.002 0.000 0.185 607 N C -0.431 174.797 175.510 -0.470 0.000 1.068 607 N CA 0.818 53.660 53.050 -0.347 0.000 0.911 607 N CB 0.073 38.229 38.487 -0.552 0.000 0.961 607 N HN 0.248 nan 8.380 nan 0.000 0.446 608 Y N 0.856 121.147 120.300 -0.016 0.000 2.721 608 Y HA 0.357 4.905 4.550 -0.002 0.000 0.328 608 Y C -1.991 173.911 175.900 0.002 0.000 1.003 608 Y CA -2.475 55.622 58.100 -0.006 0.000 1.275 608 Y CB 0.776 39.230 38.460 -0.010 0.000 1.097 608 Y HN -0.139 nan 8.280 nan 0.000 0.514 609 P HA -0.123 nan 4.420 nan 0.000 0.261 609 P C 0.707 178.068 177.300 0.102 0.000 1.173 609 P CA 0.102 63.247 63.100 0.075 0.000 0.760 609 P CB 0.923 32.655 31.700 0.053 0.000 0.783 610 L N 3.728 125.002 121.223 0.086 0.000 2.156 610 L HA 0.117 4.456 4.340 -0.002 0.000 0.208 610 L C 1.234 178.162 176.870 0.096 0.000 1.095 610 L CA 1.793 56.695 54.840 0.104 0.000 0.770 610 L CB -1.446 40.668 42.059 0.093 0.000 0.914 610 L HN 0.733 nan 8.230 nan 0.000 0.439 611 G N 0.876 109.719 108.800 0.072 0.000 2.296 611 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.263 611 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.263 611 G C 0.357 175.291 174.900 0.056 0.000 0.887 611 G CA 0.705 45.841 45.100 0.060 0.000 1.318 611 G HN 0.534 nan 8.290 nan 0.000 0.403 616 L N 1.666 122.906 121.223 0.029 0.000 2.601 616 L HA 0.161 4.500 4.340 -0.002 0.000 0.277 616 L C -0.613 176.269 176.870 0.019 0.000 1.219 616 L CA 0.505 55.354 54.840 0.016 0.000 0.915 616 L CB -0.341 41.718 42.059 0.001 0.000 1.160 616 L HN 0.514 nan 8.230 nan 0.000 0.494 617 F N 6.310 126.123 119.950 -0.229 0.000 2.605 617 F HA 0.460 4.986 4.527 -0.001 0.000 0.320 617 F C -2.212 173.099 175.800 -0.814 0.000 1.159 617 F CA -1.746 56.006 58.000 -0.414 0.000 0.999 617 F CB 1.888 40.666 39.000 -0.370 0.000 1.258 617 F HN 0.258 nan 8.300 nan 0.000 0.464 618 P HA 0.170 nan 4.420 nan 0.000 0.269 618 P C -2.788 174.131 177.300 -0.635 0.000 1.215 618 P CA -0.974 61.241 63.100 -1.475 0.000 0.780 618 P CB 0.005 30.964 31.700 -1.236 0.000 0.898 619 P HA 0.094 nan 4.420 nan 0.000 0.274 619 P C 1.155 178.405 177.300 -0.084 0.000 1.231 619 P CA -0.348 62.641 63.100 -0.185 0.000 0.790 619 P CB 0.612 32.235 31.700 -0.128 0.000 0.951 620 I N 1.819 122.375 120.570 -0.023 0.000 2.229 620 I HA -0.281 3.888 4.170 -0.002 0.000 0.250 620 I C 1.947 178.084 176.117 0.033 0.000 1.096 620 I CA 1.820 63.133 61.300 0.021 0.000 1.358 620 I CB -0.668 37.347 38.000 0.024 0.000 1.047 620 I HN 0.503 nan 8.210 nan 0.000 0.422 621 E N -0.367 119.845 120.200 0.019 0.000 2.478 621 E HA -0.182 4.168 4.350 -0.002 0.000 0.198 621 E C 1.437 178.071 176.600 0.057 0.000 1.046 621 E CA 0.774 57.193 56.400 0.032 0.000 0.870 621 E CB -0.215 29.498 29.700 0.021 0.000 0.818 621 E HN 0.461 nan 8.360 nan 0.000 0.527 622 M N 0.937 120.579 119.600 0.070 0.000 2.356 622 M HA 0.360 4.839 4.480 -0.002 0.000 0.262 622 M C 0.189 176.647 176.300 0.263 0.000 1.097 622 M CA -0.038 55.355 55.300 0.156 0.000 0.991 622 M CB 0.347 33.035 32.600 0.147 0.000 1.450 622 M HN 0.005 nan 8.290 nan 0.000 0.495 623 I N -0.222 120.468 120.570 0.199 0.000 2.404 623 I HA 0.191 4.360 4.170 -0.002 0.000 0.293 623 I C 0.562 176.777 176.117 0.162 0.000 0.992 623 I CA -0.615 60.836 61.300 0.252 0.000 1.149 623 I CB 1.981 40.119 38.000 0.231 0.000 1.315 623 I HN -0.086 nan 8.210 nan 0.000 0.446 624 S N 6.470 122.265 115.700 0.158 0.000 2.531 624 S HA 0.253 4.722 4.470 -0.002 0.000 0.279 624 S C -1.442 173.195 174.600 0.062 0.000 1.305 624 S CA -1.034 57.218 58.200 0.086 0.000 1.058 624 S CB 0.765 64.005 63.200 0.066 0.000 0.899 624 S HN 0.412 nan 8.310 nan 0.000 0.493 625 P HA 0.247 nan 4.420 nan 0.000 0.233 625 P C -0.363 176.949 177.300 0.019 0.000 1.167 625 P CA 0.647 63.765 63.100 0.030 0.000 0.770 625 P CB 0.108 31.823 31.700 0.024 0.000 0.837 626 I N -0.706 119.875 120.570 0.019 0.000 2.569 626 I HA 0.211 4.380 4.170 -0.002 0.000 0.296 626 I C 0.449 176.575 176.117 0.014 0.000 1.028 626 I CA -0.448 60.859 61.300 0.011 0.000 1.082 626 I CB 2.322 40.327 38.000 0.007 0.000 1.264 626 I HN -0.256 nan 8.210 nan 0.000 0.429 627 S N 2.431 118.136 115.700 0.009 0.000 3.009 627 S HA 0.063 4.532 4.470 -0.002 0.000 0.254 627 S C 1.021 175.627 174.600 0.009 0.000 1.004 627 S CA -0.527 57.681 58.200 0.013 0.000 1.119 627 S CB -0.083 63.121 63.200 0.007 0.000 1.075 627 S HN 0.777 nan 8.310 nan 0.000 0.618 628 K N 1.557 121.960 120.400 0.005 0.000 2.362 628 K HA 0.086 4.405 4.320 -0.002 0.000 0.200 628 K C 0.561 177.166 176.600 0.007 0.000 1.046 628 K CA 0.767 57.056 56.287 0.003 0.000 0.952 628 K CB -0.067 32.434 32.500 0.001 0.000 0.753 628 K HN 0.316 nan 8.250 nan 0.000 0.466 629 N N 1.324 120.030 118.700 0.010 0.000 2.424 629 N HA 0.138 4.877 4.740 -0.002 0.000 0.271 629 N C -1.654 173.873 175.510 0.028 0.000 0.985 629 N CA -0.450 52.609 53.050 0.014 0.000 0.921 629 N CB 1.179 39.670 38.487 0.007 0.000 1.149 629 N HN 0.520 nan 8.380 nan 0.000 0.492 630 N N 0.626 119.351 118.700 0.043 0.000 3.043 630 N HA 0.133 4.872 4.740 -0.002 0.000 0.243 630 N C -0.159 175.416 175.510 0.107 0.000 1.347 630 N CA -0.591 52.508 53.050 0.083 0.000 0.896 630 N CB 0.891 39.436 38.487 0.098 0.000 1.501 630 N HN 0.099 nan 8.380 nan 0.000 0.504 631 E N 0.226 120.537 120.200 0.186 0.000 2.216 631 E HA -0.032 4.317 4.350 -0.002 0.000 0.192 631 E C 1.648 178.390 176.600 0.237 0.000 0.988 631 E CA 1.085 57.621 56.400 0.227 0.000 0.834 631 E CB -0.262 29.614 29.700 0.293 0.000 0.772 631 E HN 0.690 nan 8.360 nan 0.000 0.479 632 A N 1.757 124.704 122.820 0.211 0.000 1.940 632 A HA -0.201 4.118 4.320 -0.002 0.000 0.219 632 A C 2.210 179.702 177.584 -0.153 0.000 1.176 632 A CA 1.413 53.357 52.037 -0.154 0.000 0.631 632 A CB -0.427 18.368 19.000 -0.340 0.000 0.814 632 A HN 0.127 nan 8.150 nan 0.000 0.446 633 M N 0.071 119.636 119.600 -0.058 0.000 2.106 633 M HA -0.151 4.328 4.480 -0.002 0.000 0.259 633 M C 2.270 178.545 176.300 -0.042 0.000 1.068 633 M CA 2.336 57.605 55.300 -0.053 0.000 1.100 633 M CB -1.782 30.807 32.600 -0.019 0.000 1.351 633 M HN 0.752 nan 8.290 nan 0.000 0.404 634 T N -3.045 111.503 114.554 -0.010 0.000 3.033 634 T HA 0.035 4.384 4.350 -0.002 0.000 0.248 634 T C 1.719 176.421 174.700 0.004 0.000 1.040 634 T CA 0.213 62.314 62.100 0.002 0.000 1.133 634 T CB -0.213 68.670 68.868 0.024 0.000 0.895 634 T HN 0.387 nan 8.240 nan 0.000 0.465 635 Q N 0.556 120.372 119.800 0.026 0.000 2.369 635 Q HA 0.272 4.611 4.340 -0.002 0.000 0.206 635 Q C 0.945 176.898 176.000 -0.078 0.000 0.963 635 Q CA 0.667 56.499 55.803 0.049 0.000 0.894 635 Q CB -0.046 28.826 28.738 0.224 0.000 0.965 635 Q HN 0.502 nan 8.270 nan 0.000 0.475 636 L N 1.321 122.419 121.223 -0.207 0.000 3.288 636 L HA 0.210 4.549 4.340 -0.002 0.000 0.293 636 L C -0.097 176.656 176.870 -0.196 0.000 1.294 636 L CA -0.472 54.171 54.840 -0.328 0.000 1.006 636 L CB 0.389 42.042 42.059 -0.676 0.000 1.407 636 L HN 0.026 nan 8.230 nan 0.000 0.592 637 K N -0.258 120.083 120.400 -0.100 0.000 2.276 637 K HA 0.052 4.371 4.320 -0.002 0.000 0.259 637 K C 0.193 176.777 176.600 -0.027 0.000 1.001 637 K CA -0.484 55.768 56.287 -0.059 0.000 0.927 637 K CB 0.746 33.227 32.500 -0.031 0.000 0.969 637 K HN 0.083 nan 8.250 nan 0.000 0.490 638 N N 0.441 119.131 118.700 -0.017 0.000 2.301 638 N HA -0.110 4.629 4.740 -0.002 0.000 0.267 638 N C 0.489 176.010 175.510 0.018 0.000 1.304 638 N CA 1.560 54.612 53.050 0.005 0.000 0.851 638 N CB -0.026 38.461 38.487 0.001 0.000 1.070 638 N HN 0.917 nan 8.380 nan 0.000 0.483 639 G N 2.058 110.881 108.800 0.037 0.000 2.179 639 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.220 639 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.220 639 G C 0.107 175.042 174.900 0.058 0.000 0.990 639 G CA 0.145 45.268 45.100 0.038 0.000 0.646 639 G HN 0.636 nan 8.290 nan 0.000 0.517 640 T N 1.918 116.525 114.554 0.088 0.000 2.907 640 T HA 0.475 4.824 4.350 -0.002 0.000 0.298 640 T C 0.393 175.222 174.700 0.214 0.000 1.017 640 T CA 0.179 62.357 62.100 0.130 0.000 1.118 640 T CB 1.330 70.268 68.868 0.116 0.000 0.948 640 T HN 0.316 nan 8.240 nan 0.000 0.531 641 K N 2.647 123.147 120.400 0.167 0.000 2.201 641 K HA 0.586 4.905 4.320 -0.002 0.000 0.278 641 K C -0.480 176.285 176.600 0.276 0.000 1.027 641 K CA -0.475 55.893 56.287 0.135 0.000 0.909 641 K CB 0.767 33.286 32.500 0.032 0.000 1.062 641 K HN 0.640 nan 8.250 nan 0.000 0.465 642 F N -1.513 118.496 119.950 0.098 0.000 2.869 642 F HA 0.651 5.178 4.527 -0.000 0.000 0.325 642 F C -1.368 174.542 175.800 0.183 0.000 1.184 642 F CA -1.369 56.715 58.000 0.139 0.000 0.951 642 F CB 0.778 39.853 39.000 0.126 0.000 1.421 642 F HN 0.059 nan 8.300 nan 0.000 0.501 643 V N 2.269 122.394 119.914 0.352 0.000 2.495 643 V HA 0.521 4.640 4.120 -0.002 0.000 0.298 643 V C -0.883 175.391 176.094 0.301 0.000 1.031 643 V CA -0.700 61.752 62.300 0.253 0.000 0.871 643 V CB 1.647 33.654 31.823 0.306 0.000 0.988 643 V HN 0.820 nan 8.190 nan 0.000 0.432 644 L N 5.036 126.381 121.223 0.203 0.000 2.322 644 L HA 0.651 4.990 4.340 -0.002 0.000 0.281 644 L C -0.445 176.561 176.870 0.227 0.000 1.014 644 L CA -0.398 54.575 54.840 0.222 0.000 0.815 644 L CB 1.402 43.544 42.059 0.137 0.000 1.247 644 L HN 0.600 nan 8.230 nan 0.000 0.421 645 K N 5.742 126.241 120.400 0.165 0.000 2.270 645 K HA 0.645 4.964 4.320 -0.002 0.000 0.255 645 K C -1.390 175.255 176.600 0.075 0.000 0.936 645 K CA -0.521 55.825 56.287 0.098 0.000 0.809 645 K CB 2.284 34.787 32.500 0.004 0.000 1.131 645 K HN 0.518 nan 8.250 nan 0.000 0.427 646 L N 2.499 123.778 121.223 0.093 0.000 2.341 646 L HA 0.472 4.811 4.340 -0.002 0.000 0.267 646 L C -0.782 176.107 176.870 0.032 0.000 1.009 646 L CA -1.183 53.715 54.840 0.096 0.000 0.819 646 L CB 1.345 43.495 42.059 0.151 0.000 1.323 646 L HN 0.547 nan 8.230 nan 0.000 0.425 647 Y N 1.452 121.845 120.300 0.155 0.000 2.346 647 Y HA 0.124 4.673 4.550 -0.001 0.000 0.330 647 Y C 0.494 176.432 175.900 0.064 0.000 1.178 647 Y CA -0.136 58.015 58.100 0.085 0.000 1.331 647 Y CB 0.879 39.371 38.460 0.053 0.000 1.253 647 Y HN 0.340 nan 8.280 nan 0.000 0.529 648 K N 4.920 125.463 120.400 0.237 0.000 2.368 648 K HA 0.041 4.360 4.320 -0.002 0.000 0.282 648 K C 0.133 176.797 176.600 0.107 0.000 1.035 648 K CA -0.427 55.939 56.287 0.131 0.000 0.973 648 K CB 0.598 33.147 32.500 0.082 0.000 0.957 648 K HN 0.624 nan 8.250 nan 0.000 0.474 655 A N 0.142 122.882 122.820 -0.134 0.000 6.319 655 A HA 0.207 4.526 4.320 -0.002 0.000 0.281 655 A C -0.021 177.481 177.584 -0.138 0.000 2.002 655 A CA 1.286 53.192 52.037 -0.218 0.000 0.752 655 A CB -1.883 17.000 19.000 -0.195 0.000 1.139 655 A HN 1.901 nan 8.150 nan 0.000 0.391 656 S N -2.578 113.037 115.700 -0.141 0.000 2.565 656 S HA 0.547 5.016 4.470 -0.002 0.000 0.274 656 S C 0.587 175.210 174.600 0.038 0.000 1.144 656 S CA 0.737 58.896 58.200 -0.069 0.000 0.849 656 S CB 1.366 64.482 63.200 -0.140 0.000 1.103 656 S HN 1.406 nan 8.310 nan 0.000 0.455 657 R N 1.536 122.067 120.500 0.052 0.000 2.094 657 R HA -0.150 4.189 4.340 -0.002 0.000 0.239 657 R C 1.413 177.785 176.300 0.120 0.000 1.137 657 R CA 2.688 58.871 56.100 0.139 0.000 0.943 657 R CB -0.477 29.820 30.300 -0.006 0.000 0.850 657 R HN 0.771 nan 8.270 nan 0.000 0.433 658 E N 0.435 120.491 120.200 -0.241 0.000 2.130 658 E HA -0.229 4.120 4.350 -0.002 0.000 0.196 658 E C 1.788 178.384 176.600 -0.007 0.000 0.998 658 E CA 1.392 57.586 56.400 -0.343 0.000 0.806 658 E CB -0.264 29.109 29.700 -0.545 0.000 0.738 658 E HN 0.235 nan 8.360 nan 0.000 0.459 659 L N -0.188 120.985 121.223 -0.082 0.000 2.042 659 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 659 L C 1.726 178.557 176.870 -0.065 0.000 1.076 659 L CA 1.836 56.586 54.840 -0.151 0.000 0.749 659 L CB -0.589 41.240 42.059 -0.382 0.000 0.893 659 L HN 0.192 nan 8.230 nan 0.000 0.432 660 Y N -1.531 118.819 120.300 0.084 0.000 2.200 660 Y HA -0.191 4.357 4.550 -0.002 0.000 0.290 660 Y C 2.239 178.114 175.900 -0.042 0.000 1.137 660 Y CA 1.790 59.897 58.100 0.012 0.000 1.163 660 Y CB -0.821 37.556 38.460 -0.137 0.000 0.988 660 Y HN 0.106 nan 8.280 nan 0.000 0.518 661 F N 0.017 120.071 119.950 0.174 0.000 2.171 661 F HA -0.172 4.353 4.527 -0.002 0.000 0.300 661 F C 2.366 178.312 175.800 0.243 0.000 1.090 661 F CA 1.605 59.683 58.000 0.131 0.000 1.293 661 F CB -0.440 38.508 39.000 -0.087 0.000 1.013 661 F HN 0.002 nan 8.300 nan 0.000 0.486 662 E N 0.488 120.869 120.200 0.302 0.000 2.106 662 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 662 E C 1.687 178.385 176.600 0.164 0.000 0.984 662 E CA 1.432 57.935 56.400 0.172 0.000 0.806 662 E CB -0.235 29.514 29.700 0.081 0.000 0.750 662 E HN 0.209 nan 8.360 nan 0.000 0.458 663 D N -0.683 119.818 120.400 0.168 0.000 2.097 663 D HA -0.122 4.517 4.640 -0.002 0.000 0.195 663 D C 1.959 178.353 176.300 0.156 0.000 0.989 663 D CA 1.135 55.231 54.000 0.161 0.000 0.827 663 D CB -0.266 40.630 40.800 0.159 0.000 0.966 663 D HN 0.099 nan 8.370 nan 0.000 0.456 664 V N 0.961 120.989 119.914 0.190 0.000 2.358 664 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 664 V C 2.430 178.588 176.094 0.107 0.000 1.047 664 V CA 1.480 63.886 62.300 0.177 0.000 1.035 664 V CB -0.404 31.589 31.823 0.283 0.000 0.658 664 V HN 0.176 nan 8.190 nan 0.000 0.452 665 K N -0.067 120.382 120.400 0.082 0.000 2.057 665 K HA -0.233 4.086 4.320 -0.002 0.000 0.207 665 K C 2.249 178.862 176.600 0.022 0.000 1.049 665 K CA 2.087 58.266 56.287 -0.181 0.000 0.931 665 K CB -0.210 32.096 32.500 -0.325 0.000 0.714 665 K HN 0.449 nan 8.250 nan 0.000 0.440 666 M N 0.724 120.415 119.600 0.151 0.000 2.117 666 M HA -0.251 4.228 4.480 -0.002 0.000 0.262 666 M C 2.251 178.593 176.300 0.070 0.000 1.065 666 M CA 1.821 57.262 55.300 0.234 0.000 1.114 666 M CB -0.049 32.716 32.600 0.274 0.000 1.361 666 M HN 0.228 nan 8.290 nan 0.000 0.408 667 Q N -0.205 119.620 119.800 0.042 0.000 2.119 667 Q HA -0.157 4.182 4.340 -0.002 0.000 0.201 667 Q C 1.903 177.885 176.000 -0.030 0.000 0.972 667 Q CA 1.632 57.423 55.803 -0.020 0.000 0.847 667 Q CB 0.057 28.811 28.738 0.027 0.000 0.903 667 Q HN 0.491 nan 8.270 nan 0.000 0.433 668 M N -0.477 119.138 119.600 0.025 0.000 2.117 668 M HA -0.129 4.350 4.480 -0.002 0.000 0.262 668 M C 2.166 178.515 176.300 0.082 0.000 1.065 668 M CA 0.969 56.303 55.300 0.058 0.000 1.114 668 M CB -0.847 31.845 32.600 0.153 0.000 1.361 668 M HN 0.145 nan 8.290 nan 0.000 0.408 669 V N -0.169 119.816 119.914 0.119 0.000 2.332 669 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 669 V C 2.564 178.761 176.094 0.171 0.000 1.055 669 V CA 1.660 64.060 62.300 0.167 0.000 1.038 669 V CB -0.765 31.210 31.823 0.254 0.000 0.651 669 V HN 0.504 nan 8.190 nan 0.000 0.450 670 C N -0.702 118.595 119.300 -0.005 0.000 2.440 670 C HA -0.109 4.350 4.460 -0.002 0.000 0.278 670 C C 2.850 177.757 174.990 -0.138 0.000 1.295 670 C CA 0.695 59.582 59.018 -0.218 0.000 1.738 670 C CB -1.174 26.043 27.740 -0.872 0.000 1.987 670 C HN 0.496 nan 8.230 nan 0.000 0.492 671 R N 0.902 121.373 120.500 -0.048 0.000 2.091 671 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 671 R C 1.761 178.156 176.300 0.158 0.000 1.136 671 R CA 1.803 57.986 56.100 0.138 0.000 0.959 671 R CB -0.358 29.997 30.300 0.092 0.000 0.856 671 R HN 0.530 nan 8.270 nan 0.000 0.437 672 D N -0.717 119.741 120.400 0.098 0.000 2.117 672 D HA -0.189 4.450 4.640 -0.002 0.000 0.197 672 D C 1.614 177.960 176.300 0.076 0.000 0.987 672 D CA 1.053 55.072 54.000 0.032 0.000 0.829 672 D CB -0.267 40.490 40.800 -0.071 0.000 0.961 672 D HN 0.283 nan 8.370 nan 0.000 0.460 673 W N 1.366 122.777 121.300 0.185 0.000 2.358 673 W HA -0.052 4.608 4.660 0.001 0.000 0.303 673 W C 2.565 179.389 176.519 0.509 0.000 1.208 673 W CA 1.339 58.886 57.345 0.337 0.000 1.274 673 W CB -0.580 29.065 29.460 0.307 0.000 1.138 673 W HN 0.021 nan 8.180 nan 0.000 0.515 674 G N 0.239 109.417 108.800 0.630 0.000 2.440 674 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.218 674 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.218 674 G C 1.441 176.539 174.900 0.330 0.000 1.154 674 G CA 1.379 46.736 45.100 0.429 0.000 0.767 674 G HN 0.164 nan 8.290 nan 0.000 0.552 675 N N 0.453 119.298 118.700 0.242 0.000 2.188 675 N HA -0.068 4.671 4.740 -0.002 0.000 0.184 675 N C 2.001 177.610 175.510 0.164 0.000 1.018 675 N CA 1.080 54.222 53.050 0.154 0.000 0.858 675 N CB -0.286 38.254 38.487 0.088 0.000 0.989 675 N HN 0.430 nan 8.380 nan 0.000 0.426 676 K N 0.210 120.738 120.400 0.214 0.000 2.026 676 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 676 K C 2.021 178.793 176.600 0.286 0.000 1.048 676 K CA 0.918 57.352 56.287 0.245 0.000 0.929 676 K CB -0.268 32.381 32.500 0.248 0.000 0.713 676 K HN 0.048 nan 8.250 nan 0.000 0.439 677 F N 2.326 122.332 119.950 0.093 0.000 2.095 677 F HA -0.254 4.270 4.527 -0.004 0.000 0.298 677 F C 1.744 177.449 175.800 -0.158 0.000 1.104 677 F CA 1.786 59.579 58.000 -0.345 0.000 1.232 677 F CB -0.331 38.590 39.000 -0.133 0.000 0.987 677 F HN 0.148 nan 8.300 nan 0.000 0.475 678 N N 0.532 119.283 118.700 0.084 0.000 2.166 678 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 678 N C 1.701 177.165 175.510 -0.078 0.000 1.019 678 N CA 1.518 54.556 53.050 -0.020 0.000 0.856 678 N CB -0.615 37.912 38.487 0.066 0.000 0.993 678 N HN 0.530 nan 8.380 nan 0.000 0.426 679 Q N 0.226 120.010 119.800 -0.027 0.000 2.291 679 Q HA -0.015 4.324 4.340 -0.002 0.000 0.206 679 Q C 1.110 177.080 176.000 -0.049 0.000 0.976 679 Q CA 0.823 56.616 55.803 -0.018 0.000 0.875 679 Q CB 0.125 28.877 28.738 0.023 0.000 0.927 679 Q HN 0.159 nan 8.270 nan 0.000 0.450 680 K N 0.516 120.848 120.400 -0.115 0.000 2.486 680 K HA -0.014 4.305 4.320 -0.002 0.000 0.194 680 K C -0.100 176.407 176.600 -0.153 0.000 1.033 680 K CA 0.355 56.563 56.287 -0.130 0.000 1.004 680 K CB 0.398 32.786 32.500 -0.186 0.000 0.798 680 K HN 0.012 nan 8.250 nan 0.000 0.495 681 K N 0.481 120.784 120.400 -0.161 0.000 3.372 681 K HA -0.112 4.207 4.320 -0.002 0.000 0.272 681 K C -2.439 174.069 176.600 -0.152 0.000 1.037 681 K CA 0.228 56.440 56.287 -0.124 0.000 0.777 681 K CB -2.199 30.258 32.500 -0.072 0.000 1.347 681 K HN 0.307 nan 8.250 nan 0.000 0.460 682 P HA 0.274 nan 4.420 nan 0.000 0.278 682 P C -1.641 175.615 177.300 -0.074 0.000 1.266 682 P CA -1.294 61.688 63.100 -0.197 0.000 0.807 682 P CB 0.514 31.981 31.700 -0.387 0.000 1.094 683 P HA -0.032 nan 4.420 nan 0.000 0.218 683 P C -0.076 177.232 177.300 0.015 0.000 1.148 683 P CA 1.703 64.804 63.100 0.003 0.000 0.822 683 P CB 0.225 31.938 31.700 0.022 0.000 0.784 684 K N -0.302 120.126 120.400 0.045 0.000 2.471 684 K HA 0.331 4.650 4.320 -0.002 0.000 0.252 684 K C -0.356 176.302 176.600 0.097 0.000 0.938 684 K CA -0.667 55.650 56.287 0.051 0.000 0.796 684 K CB 2.380 34.911 32.500 0.051 0.000 1.161 684 K HN -0.144 nan 8.250 nan 0.000 0.425 685 K N 2.817 123.243 120.400 0.043 0.000 2.118 685 K HA 0.457 4.776 4.320 -0.002 0.000 0.264 685 K C 0.234 176.827 176.600 -0.012 0.000 1.000 685 K CA -0.515 55.809 56.287 0.061 0.000 0.929 685 K CB 0.841 33.346 32.500 0.010 0.000 1.021 685 K HN 0.546 nan 8.250 nan 0.000 0.463 686 I N -2.438 118.118 120.570 -0.023 0.000 3.170 686 I HA 0.583 4.752 4.170 -0.002 0.000 0.312 686 I C -0.975 174.989 176.117 -0.255 0.000 1.085 686 I CA -0.736 60.398 61.300 -0.278 0.000 0.999 686 I CB 2.253 39.989 38.000 -0.440 0.000 1.233 686 I HN 0.623 nan 8.210 nan 0.000 0.467 687 E N 1.631 121.571 120.200 -0.433 0.000 2.354 687 E HA 0.439 4.788 4.350 -0.002 0.000 0.283 687 E C -2.141 174.239 176.600 -0.367 0.000 0.938 687 E CA -0.604 55.645 56.400 -0.251 0.000 0.777 687 E CB 2.077 31.676 29.700 -0.169 0.000 1.222 687 E HN 0.562 nan 8.360 nan 0.000 0.423 688 F N 2.786 122.684 119.950 -0.086 0.000 2.399 688 F HA 0.395 4.919 4.527 -0.005 0.000 0.334 688 F C 0.510 176.294 175.800 -0.027 0.000 1.097 688 F CA -0.659 57.326 58.000 -0.025 0.000 1.076 688 F CB 0.987 40.003 39.000 0.026 0.000 1.162 688 F HN 0.308 nan 8.300 nan 0.000 0.495 689 L N 3.600 124.911 121.223 0.147 0.000 2.467 689 L HA 0.073 4.412 4.340 -0.002 0.000 0.270 689 L C 0.462 177.345 176.870 0.022 0.000 1.205 689 L CA -0.451 54.440 54.840 0.084 0.000 0.828 689 L CB 0.225 42.349 42.059 0.108 0.000 1.101 689 L HN 0.451 nan 8.230 nan 0.000 0.479 690 M N 1.432 120.970 119.600 -0.102 0.000 2.250 690 M HA 0.072 4.551 4.480 -0.002 0.000 0.325 690 M C 0.156 176.167 176.300 -0.482 0.000 1.084 690 M CA 0.742 55.802 55.300 -0.399 0.000 1.161 690 M CB 0.813 32.992 32.600 -0.702 0.000 1.481 690 M HN 0.630 nan 8.290 nan 0.000 0.449 691 S N 2.290 117.636 115.700 -0.590 0.000 2.569 691 S HA 0.793 5.262 4.470 -0.002 0.000 0.280 691 S C -2.012 172.342 174.600 -0.409 0.000 1.111 691 S CA -0.662 57.340 58.200 -0.330 0.000 0.887 691 S CB 1.283 64.461 63.200 -0.037 0.000 1.095 691 S HN 0.640 nan 8.310 nan 0.000 0.476 692 W N 2.159 123.555 121.300 0.161 0.000 3.032 692 W HA 0.503 5.160 4.660 -0.005 0.000 0.335 692 W C -1.211 175.408 176.519 0.168 0.000 1.154 692 W CA -0.779 56.681 57.345 0.191 0.000 1.204 692 W CB 1.682 31.221 29.460 0.131 0.000 1.416 692 W HN 0.419 nan 8.180 nan 0.000 0.521 693 V N 2.733 122.893 119.914 0.409 0.000 2.509 693 V HA 0.438 4.557 4.120 -0.002 0.000 0.284 693 V C -0.099 176.120 176.094 0.209 0.000 1.047 693 V CA -0.605 61.774 62.300 0.132 0.000 0.952 693 V CB 1.368 32.979 31.823 -0.353 0.000 0.988 693 V HN 0.258 nan 8.190 nan 0.000 0.469 694 V N 4.221 124.182 119.914 0.079 0.000 2.577 694 V HA 0.342 4.461 4.120 -0.002 0.000 0.303 694 V C -0.235 175.859 176.094 0.000 0.000 1.042 694 V CA -0.809 61.546 62.300 0.093 0.000 0.872 694 V CB 1.962 33.831 31.823 0.077 0.000 0.998 694 V HN 0.947 nan 8.190 nan 0.000 0.423 695 E N 5.165 125.404 120.200 0.065 0.000 2.180 695 E HA 0.316 4.665 4.350 -0.002 0.000 0.283 695 E C -0.648 175.937 176.600 -0.025 0.000 1.061 695 E CA -0.321 56.086 56.400 0.012 0.000 0.861 695 E CB 1.222 30.982 29.700 0.100 0.000 1.056 695 E HN 0.515 nan 8.360 nan 0.000 0.407 696 L N 5.486 126.680 121.223 -0.049 0.000 2.423 696 L HA 0.135 4.474 4.340 -0.002 0.000 0.249 696 L C 1.511 178.359 176.870 -0.036 0.000 1.276 696 L CA -0.098 54.714 54.840 -0.045 0.000 1.199 696 L CB -0.554 41.472 42.059 -0.055 0.000 1.407 696 L HN 0.659 nan 8.230 nan 0.000 0.410 697 I N -3.299 117.246 120.570 -0.042 0.000 2.700 697 I HA -0.138 4.031 4.170 -0.002 0.000 0.261 697 I C 0.971 177.084 176.117 -0.007 0.000 1.219 697 I CA 1.047 62.331 61.300 -0.027 0.000 1.463 697 I CB -0.149 37.815 38.000 -0.060 0.000 1.092 697 I HN 0.333 nan 8.210 nan 0.000 0.452 698 D N 1.424 121.817 120.400 -0.011 0.000 2.349 698 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 698 D C 0.620 176.919 176.300 -0.001 0.000 1.029 698 D CA 0.423 54.425 54.000 0.002 0.000 0.879 698 D CB 0.136 40.937 40.800 0.002 0.000 0.906 698 D HN 0.444 nan 8.370 nan 0.000 0.528 699 R N 0.049 120.543 120.500 -0.009 0.000 2.540 699 R HA 0.474 4.813 4.340 -0.002 0.000 0.287 699 R C 0.015 176.313 176.300 -0.003 0.000 0.980 699 R CA -0.531 55.563 56.100 -0.011 0.000 0.966 699 R CB 1.568 31.854 30.300 -0.023 0.000 1.106 699 R HN -0.139 nan 8.270 nan 0.000 0.480 700 S N 2.828 118.528 115.700 -0.000 0.000 2.564 700 S HA 0.200 4.669 4.470 -0.002 0.000 0.278 700 S C -1.794 172.809 174.600 0.006 0.000 1.333 700 S CA -0.993 57.210 58.200 0.005 0.000 1.048 700 S CB 0.640 63.843 63.200 0.006 0.000 0.900 700 S HN 0.400 nan 8.310 nan 0.000 0.505 704 N N 2.600 121.305 118.700 0.009 0.000 2.362 704 N HA 0.452 5.191 4.740 -0.002 0.000 0.204 704 N C 1.273 176.788 175.510 0.008 0.000 1.166 704 N CA 0.746 53.800 53.050 0.006 0.000 0.831 704 N CB -0.061 38.429 38.487 0.004 0.000 1.008 704 N HN 1.141 nan 8.380 nan 0.000 0.472 705 G N -0.872 107.934 108.800 0.010 0.000 2.148 705 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.254 705 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.254 705 G C -0.423 174.485 174.900 0.014 0.000 0.981 705 G CA -0.138 44.969 45.100 0.012 0.000 0.670 705 G HN 0.379 nan 8.290 nan 0.000 0.528 706 Q N 0.790 120.600 119.800 0.016 0.000 2.293 706 Q HA 0.339 4.678 4.340 -0.002 0.000 0.263 706 Q C -2.147 173.865 176.000 0.021 0.000 1.002 706 Q CA -1.236 54.580 55.803 0.022 0.000 0.910 706 Q CB 1.098 29.853 28.738 0.029 0.000 1.185 706 Q HN 0.325 nan 8.270 nan 0.000 0.401 707 P HA 0.171 nan 4.420 nan 0.000 0.275 707 P C -0.294 177.002 177.300 -0.006 0.000 1.228 707 P CA -0.464 62.644 63.100 0.012 0.000 0.786 707 P CB 0.691 32.404 31.700 0.021 0.000 0.927 708 I N 2.921 123.477 120.570 -0.023 0.000 2.396 708 I HA 0.192 4.361 4.170 -0.002 0.000 0.289 708 I C 0.404 176.444 176.117 -0.128 0.000 1.056 708 I CA -0.043 61.225 61.300 -0.053 0.000 1.365 708 I CB -0.420 37.555 38.000 -0.042 0.000 1.407 708 I HN 0.240 nan 8.210 nan 0.000 0.509 709 L N 6.994 128.059 121.223 -0.263 0.000 2.301 709 L HA 0.732 5.071 4.340 -0.002 0.000 0.264 709 L C -0.076 176.452 176.870 -0.570 0.000 1.016 709 L CA -0.123 54.398 54.840 -0.531 0.000 0.821 709 L CB 2.066 43.550 42.059 -0.959 0.000 1.346 709 L HN 0.924 nan 8.230 nan 0.000 0.429 710 C N -1.435 117.588 119.300 -0.461 0.000 3.314 710 C HA 0.936 5.395 4.460 -0.002 0.000 0.344 710 C C -0.588 174.388 174.990 -0.024 0.000 1.461 710 C CA -0.532 58.392 59.018 -0.157 0.000 1.249 710 C CB 1.286 29.002 27.740 -0.040 0.000 1.632 710 C HN 0.936 nan 8.230 nan 0.000 0.452 711 S N 0.513 116.278 115.700 0.108 0.000 2.566 711 S HA 0.887 5.356 4.470 -0.002 0.000 0.298 711 S C -0.701 174.031 174.600 0.220 0.000 1.083 711 S CA -0.433 57.866 58.200 0.166 0.000 0.978 711 S CB 1.373 64.679 63.200 0.177 0.000 1.073 711 S HN 1.857 nan 8.310 nan 0.000 0.491 712 I N -1.283 119.478 120.570 0.317 0.000 3.042 712 I HA 0.909 5.078 4.170 -0.002 0.000 0.310 712 I C -0.988 175.431 176.117 0.503 0.000 1.117 712 I CA -1.008 60.546 61.300 0.423 0.000 1.003 712 I CB 2.259 40.535 38.000 0.460 0.000 1.228 712 I HN 1.026 nan 8.210 nan 0.000 0.443 713 E N 2.211 122.730 120.200 0.532 0.000 2.416 713 E HA 0.549 4.898 4.350 -0.002 0.000 0.280 713 E C -3.182 173.713 176.600 0.492 0.000 1.055 713 E CA -1.968 54.725 56.400 0.489 0.000 0.825 713 E CB 1.637 31.518 29.700 0.302 0.000 1.312 713 E HN 0.302 nan 8.360 nan 0.000 0.452 714 P HA 0.077 nan 4.420 nan 0.000 0.271 714 P C -0.710 176.773 177.300 0.306 0.000 1.233 714 P CA -0.578 62.735 63.100 0.354 0.000 0.789 714 P CB 0.337 32.200 31.700 0.272 0.000 0.951 715 L N 2.435 123.820 121.223 0.270 0.000 2.319 715 L HA 0.246 4.585 4.340 -0.002 0.000 0.280 715 L C -0.858 176.121 176.870 0.183 0.000 1.099 715 L CA 0.055 55.029 54.840 0.222 0.000 0.828 715 L CB -0.455 41.708 42.059 0.173 0.000 1.150 715 L HN 0.164 nan 8.230 nan 0.000 0.442 716 L N 6.181 127.528 121.223 0.207 0.000 2.290 716 L HA 0.391 4.730 4.340 -0.002 0.000 0.284 716 L C -0.426 176.535 176.870 0.151 0.000 1.078 716 L CA -0.607 54.339 54.840 0.177 0.000 0.815 716 L CB 1.290 43.491 42.059 0.237 0.000 1.162 716 L HN 0.353 nan 8.230 nan 0.000 0.435 717 V N 3.344 123.317 119.914 0.097 0.000 2.407 717 V HA 0.869 4.988 4.120 -0.002 0.000 0.278 717 V C 0.649 176.783 176.094 0.067 0.000 1.037 717 V CA 0.146 62.489 62.300 0.072 0.000 0.900 717 V CB 0.587 32.435 31.823 0.043 0.000 0.983 717 V HN 1.048 nan 8.190 nan 0.000 0.459 718 G N 4.609 113.456 108.800 0.077 0.000 2.331 718 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.479 718 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.479 718 G C -0.806 174.157 174.900 0.104 0.000 1.262 718 G CA -0.911 44.230 45.100 0.069 0.000 1.029 718 G HN 0.618 nan 8.290 nan 0.000 0.487 719 E N 0.159 120.410 120.200 0.085 0.000 2.104 719 E HA 0.363 4.712 4.350 -0.002 0.000 0.278 719 E C -0.503 176.182 176.600 0.142 0.000 1.127 719 E CA -0.254 56.211 56.400 0.108 0.000 0.897 719 E CB 0.820 30.561 29.700 0.068 0.000 1.043 719 E HN 0.389 nan 8.360 nan 0.000 0.410 720 F N 3.728 123.709 119.950 0.052 0.000 2.467 720 F HA 0.171 4.697 4.527 -0.001 0.000 0.362 720 F C 0.066 175.895 175.800 0.048 0.000 1.090 720 F CA 0.054 58.088 58.000 0.057 0.000 1.202 720 F CB 0.391 39.435 39.000 0.073 0.000 1.113 720 F HN 0.176 nan 8.300 nan 0.000 0.541 721 K N 5.617 125.999 120.400 -0.031 0.000 2.468 721 K HA 0.266 4.585 4.320 -0.002 0.000 0.252 721 K C -1.298 175.289 176.600 -0.022 0.000 0.932 721 K CA -1.150 55.168 56.287 0.051 0.000 0.794 721 K CB 2.405 34.914 32.500 0.014 0.000 1.241 721 K HN 0.466 nan 8.250 nan 0.000 0.428 722 K N 2.488 122.937 120.400 0.081 0.000 2.234 722 K HA 0.243 4.562 4.320 -0.002 0.000 0.277 722 K C -0.161 176.447 176.600 0.013 0.000 1.038 722 K CA -0.303 56.016 56.287 0.053 0.000 0.888 722 K CB 0.694 33.264 32.500 0.118 0.000 1.091 722 K HN 0.576 nan 8.250 nan 0.000 0.467 723 N N 2.164 120.844 118.700 -0.032 0.000 2.439 723 N HA -0.038 4.701 4.740 -0.002 0.000 0.176 723 N C -0.399 175.118 175.510 0.012 0.000 1.029 723 N CA 0.459 53.496 53.050 -0.020 0.000 0.886 723 N CB 0.141 38.593 38.487 -0.059 0.000 1.057 723 N HN 0.651 nan 8.380 nan 0.000 0.437 724 N N -0.426 118.284 118.700 0.017 0.000 2.494 724 N HA 0.228 4.967 4.740 -0.002 0.000 0.270 724 N C -0.760 174.789 175.510 0.066 0.000 1.285 724 N CA -0.729 52.358 53.050 0.063 0.000 0.812 724 N CB 1.422 39.984 38.487 0.126 0.000 1.557 724 N HN -0.081 nan 8.380 nan 0.000 0.487 725 S N -0.507 115.248 115.700 0.091 0.000 2.745 725 S HA 0.339 4.808 4.470 -0.002 0.000 0.292 725 S C 0.542 175.220 174.600 0.131 0.000 1.127 725 S CA -0.588 57.672 58.200 0.101 0.000 1.007 725 S CB 0.615 63.881 63.200 0.110 0.000 1.165 725 S HN 0.776 nan 8.310 nan 0.000 0.544 726 N N -0.552 118.240 118.700 0.153 0.000 2.370 726 N HA -0.034 4.705 4.740 -0.002 0.000 0.198 726 N C -0.385 175.383 175.510 0.429 0.000 1.156 726 N CA 0.173 53.355 53.050 0.219 0.000 0.839 726 N CB -0.316 38.257 38.487 0.144 0.000 0.989 726 N HN 0.732 nan 8.380 nan 0.000 0.468 727 Y N -0.712 119.670 120.300 0.136 0.000 2.909 727 Y HA 0.382 4.931 4.550 -0.002 0.000 0.239 727 Y C 0.985 176.917 175.900 0.053 0.000 1.023 727 Y CA -0.081 58.068 58.100 0.081 0.000 1.124 727 Y CB 0.433 38.920 38.460 0.044 0.000 1.226 727 Y HN 0.181 nan 8.280 nan 0.000 0.652 728 G N 0.184 109.010 108.800 0.044 0.000 2.201 728 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.212 728 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.212 728 G C 0.302 175.189 174.900 -0.021 0.000 0.994 728 G CA -0.154 44.918 45.100 -0.048 0.000 0.644 728 G HN 0.899 nan 8.290 nan 0.000 0.508 729 A N 0.149 122.990 122.820 0.036 0.000 2.401 729 A HA 0.700 5.019 4.320 -0.002 0.000 0.259 729 A C 0.222 177.821 177.584 0.025 0.000 1.103 729 A CA 0.205 52.257 52.037 0.025 0.000 0.789 729 A CB 1.145 20.173 19.000 0.048 0.000 1.035 729 A HN 1.129 nan 8.150 nan 0.000 0.491 730 V N 4.341 124.255 119.914 0.000 0.000 2.357 730 V HA 0.246 4.365 4.120 -0.002 0.000 0.284 730 V C 0.593 176.692 176.094 0.008 0.000 1.018 730 V CA -0.076 62.227 62.300 0.005 0.000 0.841 730 V CB 1.028 32.835 31.823 -0.026 0.000 0.991 730 V HN 0.894 nan 8.190 nan 0.000 0.437 731 L N 3.372 124.607 121.223 0.020 0.000 2.609 731 L HA 0.237 4.576 4.340 -0.002 0.000 0.230 731 L C 1.122 178.003 176.870 0.018 0.000 1.087 731 L CA 0.457 55.310 54.840 0.020 0.000 0.874 731 L CB 0.508 42.585 42.059 0.030 0.000 1.114 731 L HN 0.826 nan 8.230 nan 0.000 0.488 732 T N -5.395 109.170 114.554 0.017 0.000 2.831 732 T HA 0.286 4.635 4.350 -0.002 0.000 0.287 732 T C 0.297 175.006 174.700 0.015 0.000 1.070 732 T CA -0.658 61.452 62.100 0.017 0.000 1.010 732 T CB 1.494 70.374 68.868 0.019 0.000 1.264 732 T HN -0.039 nan 8.240 nan 0.000 0.532 733 N N -0.918 117.791 118.700 0.015 0.000 2.373 733 N HA 0.108 4.847 4.740 -0.002 0.000 0.181 733 N C 0.430 175.955 175.510 0.024 0.000 1.082 733 N CA -0.356 52.702 53.050 0.014 0.000 0.885 733 N CB 0.238 38.732 38.487 0.011 0.000 0.977 733 N HN 0.272 nan 8.380 nan 0.000 0.462 734 R N 0.542 121.061 120.500 0.032 0.000 2.756 734 R HA 0.071 4.410 4.340 -0.002 0.000 0.264 734 R C 0.621 176.959 176.300 0.064 0.000 1.026 734 R CA 0.105 56.232 56.100 0.045 0.000 1.121 734 R CB 0.601 30.928 30.300 0.046 0.000 0.999 734 R HN 0.061 nan 8.270 nan 0.000 0.449 735 S N 0.502 116.250 115.700 0.080 0.000 2.427 735 S HA -0.065 4.404 4.470 -0.002 0.000 0.224 735 S C 1.729 176.423 174.600 0.157 0.000 1.047 735 S CA 0.858 59.124 58.200 0.111 0.000 0.953 735 S CB 0.226 63.489 63.200 0.105 0.000 0.824 735 S HN 0.637 nan 8.310 nan 0.000 0.502 736 T N 3.207 117.852 114.554 0.150 0.000 2.684 736 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 736 T C -0.812 173.977 174.700 0.149 0.000 1.036 736 T CA 1.501 63.713 62.100 0.187 0.000 1.148 736 T CB -1.438 67.528 68.868 0.164 0.000 0.863 736 T HN 0.329 nan 8.240 nan 0.000 0.436 737 P HA -0.048 nan 4.420 nan 0.000 0.218 737 P C 1.661 179.044 177.300 0.139 0.000 1.149 737 P CA 0.970 64.094 63.100 0.041 0.000 0.817 737 P CB -0.052 31.626 31.700 -0.037 0.000 0.785 738 Q N -0.848 119.074 119.800 0.204 0.000 2.187 738 Q HA 0.074 4.413 4.340 -0.002 0.000 0.199 738 Q C 2.183 178.438 176.000 0.425 0.000 0.957 738 Q CA 1.390 57.394 55.803 0.335 0.000 0.857 738 Q CB -1.118 27.817 28.738 0.330 0.000 0.929 738 Q HN 0.198 nan 8.270 nan 0.000 0.453 739 A N 0.447 123.494 122.820 0.379 0.000 1.930 739 A HA -0.132 4.187 4.320 -0.002 0.000 0.217 739 A C 1.909 179.723 177.584 0.382 0.000 1.175 739 A CA 0.921 53.211 52.037 0.422 0.000 0.627 739 A CB -0.692 18.553 19.000 0.408 0.000 0.815 739 A HN 0.327 nan 8.150 nan 0.000 0.443 740 F N 1.335 121.309 119.950 0.040 0.000 2.102 740 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 740 F C 2.488 178.287 175.800 -0.002 0.000 1.105 740 F CA 1.818 59.697 58.000 -0.200 0.000 1.239 740 F CB -0.547 38.118 39.000 -0.559 0.000 0.991 740 F HN 0.188 nan 8.300 nan 0.000 0.474 741 S N -0.535 115.088 115.700 -0.128 0.000 2.359 741 S HA -0.342 4.127 4.470 -0.002 0.000 0.223 741 S C 2.028 176.389 174.600 -0.400 0.000 1.039 741 S CA 1.714 59.662 58.200 -0.421 0.000 1.042 741 S CB -0.996 61.964 63.200 -0.400 0.000 0.915 741 S HN 0.707 nan 8.310 nan 0.000 0.439 742 H N -0.530 118.415 119.070 -0.210 0.000 2.319 742 H HA -0.184 4.371 4.556 -0.001 0.000 0.297 742 H C 2.129 177.437 175.328 -0.033 0.000 1.097 742 H CA 1.694 57.676 56.048 -0.110 0.000 1.285 742 H CB -0.279 29.458 29.762 -0.042 0.000 1.368 742 H HN 0.418 nan 8.280 nan 0.000 0.495 743 F N 1.659 121.570 119.950 -0.065 0.000 2.063 743 F HA -0.329 4.198 4.527 -0.000 0.000 0.298 743 F C 2.867 178.541 175.800 -0.211 0.000 1.109 743 F CA 2.588 60.543 58.000 -0.075 0.000 1.212 743 F CB -0.798 38.296 39.000 0.156 0.000 0.973 743 F HN 0.310 nan 8.300 nan 0.000 0.480 744 T N -2.261 112.033 114.554 -0.432 0.000 2.867 744 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 744 T C 1.832 176.117 174.700 -0.691 0.000 1.057 744 T CA 1.460 62.968 62.100 -0.986 0.000 1.136 744 T CB -1.205 66.853 68.868 -1.349 0.000 0.874 744 T HN 0.504 nan 8.240 nan 0.000 0.466 745 Y N 1.959 121.952 120.300 -0.512 0.000 2.163 745 Y HA 0.083 4.631 4.550 -0.002 0.000 0.288 745 Y C 2.549 178.327 175.900 -0.203 0.000 1.136 745 Y CA 1.541 59.447 58.100 -0.324 0.000 1.147 745 Y CB -0.403 37.915 38.460 -0.237 0.000 0.987 745 Y HN 0.384 nan 8.280 nan 0.000 0.509 746 E N -0.420 119.678 120.200 -0.169 0.000 2.046 746 E HA -0.169 4.180 4.350 -0.002 0.000 0.190 746 E C 1.876 178.328 176.600 -0.248 0.000 0.982 746 E CA 1.274 57.550 56.400 -0.206 0.000 0.800 746 E CB -0.277 29.351 29.700 -0.119 0.000 0.756 746 E HN 0.433 nan 8.360 nan 0.000 0.449 747 L N 0.936 121.974 121.223 -0.308 0.000 2.465 747 L HA -0.053 4.286 4.340 -0.002 0.000 0.224 747 L C 2.167 179.043 176.870 0.010 0.000 1.145 747 L CA 1.148 55.868 54.840 -0.199 0.000 0.834 747 L CB 0.001 41.845 42.059 -0.358 0.000 0.944 747 L HN 0.160 nan 8.230 nan 0.000 0.451 748 S N -1.956 113.726 115.700 -0.029 0.000 2.605 748 S HA 0.025 4.494 4.470 -0.002 0.000 0.217 748 S C 0.845 175.404 174.600 -0.068 0.000 0.958 748 S CA -0.286 57.950 58.200 0.060 0.000 0.919 748 S CB -0.389 62.810 63.200 -0.002 0.000 0.780 748 S HN 0.482 nan 8.310 nan 0.000 0.507 749 N N 2.613 121.225 118.700 -0.147 0.000 2.735 749 N HA -0.158 4.581 4.740 -0.002 0.000 0.248 749 N C -0.573 174.786 175.510 -0.252 0.000 1.083 749 N CA 1.201 54.149 53.050 -0.171 0.000 0.703 749 N CB -1.401 37.034 38.487 -0.087 0.000 1.005 749 N HN 0.767 nan 8.380 nan 0.000 0.550 750 K N -1.843 118.275 120.400 -0.470 0.000 3.088 750 K HA -0.254 4.065 4.320 -0.002 0.000 0.273 750 K C 0.542 177.018 176.600 -0.207 0.000 1.111 750 K CA 0.958 56.842 56.287 -0.673 0.000 0.803 750 K CB -0.781 31.292 32.500 -0.711 0.000 1.226 750 K HN 0.325 nan 8.250 nan 0.000 0.485 751 Q N -0.596 119.134 119.800 -0.117 0.000 2.425 751 Q HA 0.255 4.594 4.340 -0.002 0.000 0.204 751 Q C 0.617 176.631 176.000 0.022 0.000 0.933 751 Q CA 0.727 56.526 55.803 -0.008 0.000 0.939 751 Q CB 0.525 29.278 28.738 0.024 0.000 1.044 751 Q HN 0.530 nan 8.270 nan 0.000 0.513 752 M N -0.220 119.367 119.600 -0.022 0.000 2.605 752 M HA 0.418 4.897 4.480 -0.002 0.000 0.281 752 M C -2.103 174.112 176.300 -0.141 0.000 1.166 752 M CA -0.451 54.798 55.300 -0.085 0.000 0.875 752 M CB 2.498 35.023 32.600 -0.125 0.000 1.732 752 M HN 0.038 nan 8.290 nan 0.000 0.504 753 I N 2.356 122.784 120.570 -0.236 0.000 2.752 753 I HA 0.579 4.748 4.170 -0.002 0.000 0.295 753 I C -1.576 174.243 176.117 -0.497 0.000 1.219 753 I CA -0.761 60.306 61.300 -0.388 0.000 1.030 753 I CB 2.246 40.025 38.000 -0.367 0.000 1.259 753 I HN 0.427 nan 8.210 nan 0.000 0.423 754 V N 7.563 127.122 119.914 -0.591 0.000 2.370 754 V HA 0.514 4.633 4.120 -0.002 0.000 0.279 754 V C 0.182 176.071 176.094 -0.340 0.000 1.029 754 V CA -0.288 61.745 62.300 -0.445 0.000 0.870 754 V CB 1.002 32.619 31.823 -0.343 0.000 0.984 754 V HN 0.562 nan 8.190 nan 0.000 0.451 755 V N 0.859 120.611 119.914 -0.270 0.000 3.119 755 V HA 0.754 4.873 4.120 -0.002 0.000 0.309 755 V C 0.180 176.230 176.094 -0.073 0.000 1.304 755 V CA -0.860 61.341 62.300 -0.164 0.000 1.057 755 V CB 1.447 33.182 31.823 -0.146 0.000 1.150 755 V HN 0.633 nan 8.190 nan 0.000 0.474 756 D N 0.285 120.674 120.400 -0.018 0.000 2.699 756 D HA -0.126 4.513 4.640 -0.002 0.000 0.239 756 D C -0.291 176.000 176.300 -0.015 0.000 1.136 756 D CA 0.564 54.568 54.000 0.007 0.000 0.668 756 D CB -0.905 39.902 40.800 0.011 0.000 1.060 756 D HN 0.566 nan 8.370 nan 0.000 0.429 757 I N 1.542 122.061 120.570 -0.085 0.000 2.421 757 I HA 0.118 4.287 4.170 -0.002 0.000 0.291 757 I C 0.997 176.902 176.117 -0.353 0.000 1.089 757 I CA 0.468 61.585 61.300 -0.304 0.000 1.354 757 I CB 0.159 37.896 38.000 -0.438 0.000 1.413 757 I HN 0.215 nan 8.210 nan 0.000 0.513 758 Q N 5.070 124.673 119.800 -0.329 0.000 2.391 758 Q HA 0.836 5.175 4.340 -0.002 0.000 0.279 758 Q C -0.569 175.225 176.000 -0.343 0.000 1.028 758 Q CA -1.009 54.646 55.803 -0.248 0.000 0.836 758 Q CB 3.073 31.805 28.738 -0.010 0.000 1.414 758 Q HN 0.725 nan 8.270 nan 0.000 0.397 759 G N 0.144 108.526 108.800 -0.697 0.000 2.368 759 G HA2 0.279 4.238 3.960 -0.002 0.000 0.269 759 G HA3 0.279 4.238 3.960 -0.002 0.000 0.269 759 G C -1.752 172.819 174.900 -0.550 0.000 1.291 759 G CA -0.318 44.299 45.100 -0.805 0.000 0.903 759 G HN 0.561 nan 8.290 nan 0.000 0.483 760 V N 2.205 121.942 119.914 -0.296 0.000 2.370 760 V HA 0.520 4.639 4.120 -0.002 0.000 0.283 760 V C 0.677 176.677 176.094 -0.157 0.000 1.023 760 V CA 0.421 62.628 62.300 -0.155 0.000 0.857 760 V CB 0.676 32.467 31.823 -0.053 0.000 0.985 760 V HN 0.951 nan 8.190 nan 0.000 0.443 761 D N 3.314 123.648 120.400 -0.110 0.000 3.771 761 D HA -0.237 4.402 4.640 -0.002 0.000 0.145 761 D C 0.391 176.566 176.300 -0.208 0.000 0.892 761 D CA 1.790 55.720 54.000 -0.116 0.000 1.080 761 D CB -0.285 40.449 40.800 -0.111 0.000 0.498 761 D HN 0.722 nan 8.370 nan 0.000 0.499 762 D N 0.624 120.813 120.400 -0.351 0.000 2.755 762 D HA 0.274 4.913 4.640 -0.002 0.000 0.257 762 D C -0.242 175.440 176.300 -1.030 0.000 1.291 762 D CA -0.207 53.326 54.000 -0.778 0.000 0.836 762 D CB -0.007 40.494 40.800 -0.498 0.000 1.059 762 D HN -0.003 nan 8.370 nan 0.000 0.486 763 L N 1.723 122.501 121.223 -0.740 0.000 2.277 763 L HA 0.277 4.616 4.340 -0.002 0.000 0.284 763 L C -1.343 175.211 176.870 -0.527 0.000 1.028 763 L CA -0.524 53.971 54.840 -0.574 0.000 0.835 763 L CB 0.197 42.093 42.059 -0.273 0.000 1.215 763 L HN -0.146 nan 8.230 nan 0.000 0.425 764 Y N 2.514 122.531 120.300 -0.471 0.000 2.528 764 Y HA 0.828 5.379 4.550 0.002 0.000 0.335 764 Y C 0.706 176.496 175.900 -0.183 0.000 1.093 764 Y CA -1.067 56.734 58.100 -0.499 0.000 1.134 764 Y CB 1.991 39.877 38.460 -0.957 0.000 1.253 764 Y HN 0.544 nan 8.280 nan 0.000 0.478 765 T N -0.326 114.343 114.554 0.191 0.000 2.762 765 T HA 0.568 4.917 4.350 -0.002 0.000 0.301 765 T C -0.794 174.082 174.700 0.293 0.000 1.299 765 T CA -0.139 62.138 62.100 0.296 0.000 1.005 765 T CB 0.838 69.865 68.868 0.265 0.000 1.377 765 T HN 1.297 nan 8.240 nan 0.000 0.504 766 A N 1.957 124.923 122.820 0.244 0.000 2.560 766 A HA -0.053 4.266 4.320 -0.002 0.000 0.299 766 A C -2.181 175.494 177.584 0.153 0.000 1.484 766 A CA 0.718 52.861 52.037 0.177 0.000 0.749 766 A CB -1.987 17.111 19.000 0.162 0.000 1.072 766 A HN 0.600 nan 8.150 nan 0.000 0.426 767 P HA 0.416 nan 4.420 nan 0.000 0.275 767 P C -0.186 177.107 177.300 -0.013 0.000 1.266 767 P CA 0.073 63.223 63.100 0.083 0.000 0.793 767 P CB 0.681 32.407 31.700 0.043 0.000 1.074 768 Q N -0.100 119.644 119.800 -0.093 0.000 2.372 768 Q HA 0.598 4.938 4.340 -0.002 0.000 0.273 768 Q C -1.161 174.631 176.000 -0.347 0.000 1.078 768 Q CA -0.528 55.169 55.803 -0.177 0.000 0.806 768 Q CB 1.364 30.003 28.738 -0.165 0.000 1.332 768 Q HN 0.332 nan 8.270 nan 0.000 0.435 769 I N 3.526 123.858 120.570 -0.395 0.000 2.404 769 I HA 0.385 4.554 4.170 -0.002 0.000 0.293 769 I C -0.550 175.306 176.117 -0.436 0.000 0.992 769 I CA -0.895 60.086 61.300 -0.532 0.000 1.149 769 I CB 1.217 38.713 38.000 -0.841 0.000 1.315 769 I HN 0.567 nan 8.210 nan 0.000 0.446 770 H N 3.627 122.588 119.070 -0.181 0.000 2.472 770 H HA 0.506 5.061 4.556 -0.001 0.000 0.338 770 H C -0.205 175.085 175.328 -0.064 0.000 1.133 770 H CA -0.531 55.470 56.048 -0.079 0.000 1.216 770 H CB 1.946 31.670 29.762 -0.063 0.000 1.497 770 H HN 0.574 nan 8.280 nan 0.000 0.500 771 T N -0.938 113.707 114.554 0.152 0.000 2.916 771 T HA 0.267 4.616 4.350 -0.002 0.000 0.292 771 T C -2.130 172.636 174.700 0.110 0.000 1.064 771 T CA -2.219 59.957 62.100 0.127 0.000 1.011 771 T CB 2.402 71.372 68.868 0.170 0.000 1.152 771 T HN 0.086 nan 8.240 nan 0.000 0.510 772 P HA -0.094 nan 4.420 nan 0.000 0.215 772 P C 1.051 178.386 177.300 0.058 0.000 1.153 772 P CA 1.332 64.474 63.100 0.069 0.000 0.853 772 P CB -0.046 31.691 31.700 0.062 0.000 0.788 773 D N -1.794 118.644 120.400 0.064 0.000 2.349 773 D HA 0.051 4.690 4.640 -0.002 0.000 0.224 773 D C 1.391 177.724 176.300 0.056 0.000 1.029 773 D CA 0.732 54.763 54.000 0.051 0.000 0.879 773 D CB -1.186 39.641 40.800 0.045 0.000 0.906 773 D HN 0.212 nan 8.370 nan 0.000 0.528 774 G N 0.253 109.100 108.800 0.078 0.000 2.166 774 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 774 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 774 G C 0.129 175.080 174.900 0.084 0.000 0.986 774 G CA 0.569 45.721 45.100 0.087 0.000 0.683 774 G HN 0.502 nan 8.290 nan 0.000 0.527 775 K N 0.053 120.501 120.400 0.080 0.000 2.098 775 K HA 0.604 4.923 4.320 -0.002 0.000 0.258 775 K C 0.915 177.547 176.600 0.053 0.000 0.973 775 K CA 0.080 56.397 56.287 0.050 0.000 0.898 775 K CB 1.431 33.945 32.500 0.024 0.000 1.057 775 K HN 1.327 nan 8.250 nan 0.000 0.447 776 G N 0.972 109.767 108.800 -0.008 0.000 2.828 776 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.463 776 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.463 776 G C -0.292 174.619 174.900 0.018 0.000 1.394 776 G CA -0.422 44.611 45.100 -0.113 0.000 0.862 776 G HN 0.622 nan 8.290 nan 0.000 0.540 777 F N -0.934 119.027 119.950 0.019 0.000 3.043 777 F HA 0.017 4.542 4.527 -0.003 0.000 0.290 777 F C 2.257 178.059 175.800 0.005 0.000 0.844 777 F CA 2.306 60.312 58.000 0.010 0.000 1.184 777 F CB -1.504 37.496 39.000 -0.001 0.000 1.246 777 F HN 2.612 nan 8.300 nan 0.000 0.536 778 G N -0.334 108.529 108.800 0.104 0.000 2.547 778 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.271 778 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.271 778 G C 0.839 175.762 174.900 0.037 0.000 1.209 778 G CA 0.093 45.225 45.100 0.053 0.000 0.959 778 G HN 0.476 nan 8.290 nan 0.000 0.563 779 L N 0.822 122.059 121.223 0.023 0.000 2.253 779 L HA 0.244 4.583 4.340 -0.002 0.000 0.205 779 L C 2.963 179.851 176.870 0.030 0.000 1.078 779 L CA 1.384 56.220 54.840 -0.006 0.000 0.805 779 L CB -0.416 41.614 42.059 -0.049 0.000 0.963 779 L HN 0.747 nan 8.230 nan 0.000 0.459 780 G N -0.568 108.264 108.800 0.054 0.000 3.026 780 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.208 780 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.208 780 G C 0.474 175.452 174.900 0.129 0.000 1.169 780 G CA -0.222 44.921 45.100 0.071 0.000 0.788 780 G HN 0.161 nan 8.290 nan 0.000 0.533 781 N N 1.140 119.920 118.700 0.134 0.000 2.402 781 N HA 0.120 4.859 4.740 -0.002 0.000 0.259 781 N C 0.769 176.431 175.510 0.253 0.000 1.167 781 N CA -0.114 53.076 53.050 0.232 0.000 0.949 781 N CB 0.373 38.975 38.487 0.192 0.000 1.212 781 N HN 0.079 nan 8.380 nan 0.000 0.493 782 L N 2.779 124.229 121.223 0.378 0.000 2.791 782 L HA 0.290 4.629 4.340 -0.002 0.000 0.239 782 L C 1.519 178.377 176.870 -0.020 0.000 1.203 782 L CA -0.241 54.647 54.840 0.080 0.000 1.002 782 L CB -0.811 41.260 42.059 0.020 0.000 1.295 782 L HN 0.731 nan 8.230 nan 0.000 0.504 783 G N 1.331 110.163 108.800 0.054 0.000 2.581 783 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.291 783 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.291 783 G C 0.780 175.658 174.900 -0.037 0.000 1.277 783 G CA 0.524 45.643 45.100 0.031 0.000 0.959 783 G HN 0.360 nan 8.290 nan 0.000 0.554 784 K N 0.438 120.830 120.400 -0.014 0.000 2.152 784 K HA 0.036 4.355 4.320 -0.002 0.000 0.206 784 K C 3.053 179.608 176.600 -0.075 0.000 1.048 784 K CA 1.744 58.015 56.287 -0.027 0.000 0.933 784 K CB -0.351 32.147 32.500 -0.002 0.000 0.721 784 K HN 0.668 nan 8.250 nan 0.000 0.447 785 A N 1.233 124.014 122.820 -0.065 0.000 1.902 785 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 785 A C 2.437 179.920 177.584 -0.168 0.000 1.181 785 A CA 1.885 53.889 52.037 -0.054 0.000 0.623 785 A CB -1.097 17.945 19.000 0.069 0.000 0.818 785 A HN 0.425 nan 8.150 nan 0.000 0.443 786 G N -0.138 108.472 108.800 -0.317 0.000 2.408 786 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.217 786 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.217 786 G C 1.520 176.169 174.900 -0.418 0.000 1.150 786 G CA 1.013 45.728 45.100 -0.642 0.000 0.776 786 G HN 0.466 nan 8.290 nan 0.000 0.542 787 I N 1.053 121.436 120.570 -0.310 0.000 2.163 787 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 787 I C 2.577 178.574 176.117 -0.201 0.000 1.085 787 I CA 0.928 62.099 61.300 -0.215 0.000 1.347 787 I CB -0.234 37.671 38.000 -0.159 0.000 1.044 787 I HN 0.075 nan 8.210 nan 0.000 0.408 788 N N 0.931 119.525 118.700 -0.178 0.000 2.104 788 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 788 N C 1.787 177.183 175.510 -0.189 0.000 1.024 788 N CA 1.195 54.150 53.050 -0.158 0.000 0.853 788 N CB -0.265 38.146 38.487 -0.127 0.000 1.008 788 N HN 0.294 nan 8.380 nan 0.000 0.424 789 K N 0.520 120.757 120.400 -0.271 0.000 2.057 789 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 789 K C 1.978 178.463 176.600 -0.190 0.000 1.049 789 K CA 0.529 56.622 56.287 -0.323 0.000 0.931 789 K CB -0.703 31.417 32.500 -0.632 0.000 0.714 789 K HN 0.220 nan 8.250 nan 0.000 0.440 790 F N 2.014 121.818 119.950 -0.245 0.000 2.134 790 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 790 F C 1.958 177.642 175.800 -0.192 0.000 1.097 790 F CA 1.065 58.947 58.000 -0.196 0.000 1.264 790 F CB -0.065 38.803 39.000 -0.221 0.000 1.001 790 F HN -0.147 nan 8.300 nan 0.000 0.479 791 I N 0.420 120.900 120.570 -0.150 0.000 2.163 791 I HA -0.292 3.877 4.170 -0.002 0.000 0.243 791 I C 2.370 178.353 176.117 -0.224 0.000 1.085 791 I CA 1.833 63.014 61.300 -0.197 0.000 1.347 791 I CB -1.940 35.981 38.000 -0.132 0.000 1.044 791 I HN 0.171 nan 8.210 nan 0.000 0.408 792 T N 0.740 115.176 114.554 -0.196 0.000 2.699 792 T HA -0.168 4.181 4.350 -0.002 0.000 0.268 792 T C 1.632 176.222 174.700 -0.184 0.000 1.036 792 T CA 2.257 64.259 62.100 -0.164 0.000 1.147 792 T CB -0.513 68.266 68.868 -0.150 0.000 0.862 792 T HN 0.570 nan 8.240 nan 0.000 0.446 793 T N -1.279 113.130 114.554 -0.242 0.000 3.086 793 T HA 0.144 4.493 4.350 -0.002 0.000 0.250 793 T C 0.420 174.950 174.700 -0.283 0.000 1.074 793 T CA -0.318 61.645 62.100 -0.228 0.000 0.988 793 T CB -0.381 68.368 68.868 -0.198 0.000 0.988 793 T HN 0.456 nan 8.240 nan 0.000 0.530 794 H N 1.845 120.616 119.070 -0.498 0.000 2.722 794 H HA 0.557 5.112 4.556 -0.002 0.000 0.328 794 H C -0.247 174.920 175.328 -0.268 0.000 1.067 794 H CA -0.138 55.598 56.048 -0.520 0.000 1.447 794 H CB 0.770 30.039 29.762 -0.822 0.000 1.469 794 H HN 0.114 nan 8.280 nan 0.000 0.544 795 K N 5.516 125.438 120.400 -0.797 0.000 2.450 795 K HA 0.321 4.640 4.320 -0.002 0.000 0.257 795 K C -0.986 175.224 176.600 -0.650 0.000 0.953 795 K CA -0.728 55.229 56.287 -0.550 0.000 0.844 795 K CB 0.230 32.565 32.500 -0.275 0.000 1.103 795 K HN 0.742 nan 8.250 nan 0.000 0.429 796 C N 2.842 121.913 119.300 -0.381 0.000 2.657 796 C HA 0.639 5.098 4.460 -0.002 0.000 0.404 796 C C 0.219 175.204 174.990 -0.008 0.000 1.291 796 C CA -0.521 58.462 59.018 -0.059 0.000 2.218 796 C CB -0.738 27.135 27.740 0.221 0.000 2.687 796 C HN 1.026 nan 8.230 nan 0.000 0.634 797 N N 1.254 120.000 118.700 0.078 0.000 3.294 797 N HA 0.640 5.379 4.740 -0.002 0.000 0.355 797 N C 0.527 176.087 175.510 0.085 0.000 1.497 797 N CA -0.304 52.783 53.050 0.062 0.000 0.707 797 N CB 0.519 39.047 38.487 0.069 0.000 1.732 797 N HN 0.740 nan 8.380 nan 0.000 0.640 798 A N -0.478 122.385 122.820 0.072 0.000 2.067 798 A HA 0.035 4.354 4.320 -0.002 0.000 0.219 798 A C 1.680 179.315 177.584 0.084 0.000 1.158 798 A CA 1.197 53.273 52.037 0.066 0.000 0.661 798 A CB -0.989 18.041 19.000 0.050 0.000 0.801 798 A HN 0.380 nan 8.150 nan 0.000 0.452 799 V N -1.143 118.840 119.914 0.115 0.000 2.407 799 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 799 V C 2.553 178.745 176.094 0.163 0.000 1.041 799 V CA 1.658 64.042 62.300 0.140 0.000 1.040 799 V CB -1.198 30.743 31.823 0.197 0.000 0.671 799 V HN 0.682 nan 8.190 nan 0.000 0.455 800 C N 0.773 120.194 119.300 0.202 0.000 2.398 800 C HA -0.199 4.260 4.460 -0.002 0.000 0.276 800 C C 3.132 178.201 174.990 0.132 0.000 1.222 800 C CA 1.206 60.348 59.018 0.207 0.000 1.746 800 C CB -1.370 26.552 27.740 0.303 0.000 2.039 800 C HN 0.635 nan 8.230 nan 0.000 0.470 801 A N 0.119 123.005 122.820 0.110 0.000 1.855 801 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 801 A C 2.112 179.731 177.584 0.059 0.000 1.191 801 A CA 1.404 53.488 52.037 0.077 0.000 0.613 801 A CB -0.721 18.317 19.000 0.064 0.000 0.829 801 A HN 0.587 nan 8.150 nan 0.000 0.442 802 L N -0.673 120.581 121.223 0.053 0.000 2.089 802 L HA -0.208 4.131 4.340 -0.002 0.000 0.213 802 L C 2.204 179.090 176.870 0.026 0.000 1.079 802 L CA 1.134 55.993 54.840 0.031 0.000 0.758 802 L CB -0.407 41.664 42.059 0.020 0.000 0.891 802 L HN 0.375 nan 8.230 nan 0.000 0.433 803 L N -0.969 120.282 121.223 0.046 0.000 2.554 803 L HA -0.030 4.309 4.340 -0.002 0.000 0.226 803 L C 0.540 177.452 176.870 0.069 0.000 1.137 803 L CA 0.079 54.955 54.840 0.059 0.000 0.863 803 L CB -0.200 41.927 42.059 0.114 0.000 0.985 803 L HN 0.270 nan 8.230 nan 0.000 0.451 804 D N 0.274 120.706 120.400 0.054 0.000 2.835 804 D HA -0.177 4.462 4.640 -0.002 0.000 0.230 804 D C -0.175 176.144 176.300 0.032 0.000 1.130 804 D CA 0.512 54.538 54.000 0.043 0.000 0.738 804 D CB -1.115 39.707 40.800 0.036 0.000 1.090 804 D HN 0.136 nan 8.370 nan 0.000 0.433 805 L N -0.032 121.203 121.223 0.020 0.000 2.439 805 L HA 0.378 4.717 4.340 -0.002 0.000 0.261 805 L C 0.979 177.873 176.870 0.039 0.000 1.153 805 L CA -0.725 54.085 54.840 -0.051 0.000 0.808 805 L CB 0.557 42.443 42.059 -0.288 0.000 1.126 805 L HN 0.035 nan 8.230 nan 0.000 0.460 806 D N 0.297 120.742 120.400 0.075 0.000 2.383 806 D HA 0.081 4.720 4.640 -0.002 0.000 0.252 806 D C 0.924 177.373 176.300 0.248 0.000 1.166 806 D CA -0.297 53.788 54.000 0.141 0.000 0.879 806 D CB 1.673 42.547 40.800 0.123 0.000 1.164 806 D HN 0.343 nan 8.370 nan 0.000 0.462 807 V N 1.881 121.903 119.914 0.180 0.000 2.720 807 V HA -0.075 4.044 4.120 -0.002 0.000 0.256 807 V C 0.999 177.177 176.094 0.139 0.000 1.082 807 V CA 0.864 63.269 62.300 0.174 0.000 1.101 807 V CB -0.717 31.168 31.823 0.103 0.000 0.693 807 V HN 0.346 nan 8.190 nan 0.000 0.479 808 K N 0.000 120.474 120.400 0.123 0.000 2.780 808 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 808 K CA 0.000 56.342 56.287 0.091 0.000 0.838 808 K CB 0.000 32.544 32.500 0.074 0.000 1.064 808 K HN 0.000 nan 8.250 nan 0.000 0.543