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 3pdt_1_A DATA FIRST_RESID 556 DATA SEQUENCE TGEMGILWEF DPIINKWIRL SMKLKVERKP FAEGALREAY HTVSLGVGTD DATA SEQUENCE ENYPLGTTXK LFPPIEMISP ISKNNEAMTQ LKNGTKFVLK LYKKXXEQQA DATA SEQUENCE SRELYFEDVK MQMVCRDWGN KFNQKKPPKK IEFLMSWVVE LIDRSPSSNG DATA SEQUENCE QPILCSIEPL LVGEFKKNNS NYGAVLTNRS TPQAFSHFTY ELSNKQMIVV DATA SEQUENCE DIQGVDDLYT DPQIHTPDGK GFGLGNLGKA GINKFITTHK CNAVCALLDL DATA SEQUENCE DVKL 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 0.000 174.703 174.700 0.006 0.000 1.109 556 T CA 0.000 62.103 62.100 0.004 0.000 1.349 556 T CB 0.000 68.871 68.868 0.005 0.000 0.612 557 G N 1.422 110.223 108.800 0.003 0.000 2.661 557 G HA2 0.220 4.179 3.960 -0.001 0.000 0.685 557 G HA3 0.220 4.179 3.960 -0.001 0.000 0.685 557 G C -0.946 173.955 174.900 0.002 0.000 1.298 557 G CA 0.086 45.189 45.100 0.004 0.000 0.855 557 G HN 1.103 nan 8.290 nan 0.000 0.560 558 E N -1.157 119.044 120.200 0.001 0.000 2.413 558 E HA 0.702 5.052 4.350 -0.001 0.000 0.277 558 E C -0.464 176.128 176.600 -0.013 0.000 0.958 558 E CA -1.369 55.027 56.400 -0.007 0.000 0.779 558 E CB 1.280 30.969 29.700 -0.018 0.000 1.278 558 E HN 0.469 nan 8.360 nan 0.000 0.456 559 M N 1.025 120.606 119.600 -0.031 0.000 2.288 559 M HA 0.582 5.061 4.480 -0.001 0.000 0.334 559 M C 0.281 176.517 176.300 -0.107 0.000 1.150 559 M CA -0.203 55.055 55.300 -0.070 0.000 1.118 559 M CB 0.998 33.540 32.600 -0.097 0.000 1.501 559 M HN 0.819 nan 8.290 nan 0.000 0.462 560 G N 1.837 110.553 108.800 -0.140 0.000 2.706 560 G HA2 0.638 4.597 3.960 -0.001 0.000 0.297 560 G HA3 0.638 4.597 3.960 -0.001 0.000 0.297 560 G C -1.244 173.538 174.900 -0.196 0.000 1.403 560 G CA -0.591 44.427 45.100 -0.136 0.000 0.954 560 G HN 0.498 nan 8.290 nan 0.000 0.500 561 I N 1.432 121.899 120.570 -0.171 0.000 2.371 561 I HA 0.309 4.479 4.170 -0.001 0.000 0.290 561 I C -0.306 175.742 176.117 -0.113 0.000 1.028 561 I CA -0.673 60.513 61.300 -0.190 0.000 1.345 561 I CB 1.096 39.016 38.000 -0.134 0.000 1.407 561 I HN 0.286 nan 8.210 nan 0.000 0.501 562 L N 7.969 129.079 121.223 -0.189 0.000 2.313 562 L HA 0.503 4.842 4.340 -0.001 0.000 0.283 562 L C -1.588 175.274 176.870 -0.012 0.000 1.013 562 L CA -0.162 54.644 54.840 -0.056 0.000 0.816 562 L CB 1.185 43.164 42.059 -0.133 0.000 1.236 562 L HN 0.411 nan 8.230 nan 0.000 0.419 563 W N 4.364 125.828 121.300 0.273 0.000 2.532 563 W HA 0.553 5.213 4.660 -0.001 0.000 0.321 563 W C -0.275 176.667 176.519 0.704 0.000 1.037 563 W CA -0.420 57.209 57.345 0.474 0.000 1.220 563 W CB 1.352 31.085 29.460 0.456 0.000 1.361 563 W HN 0.486 nan 8.180 nan 0.000 0.468 564 E N 3.149 123.879 120.200 0.883 0.000 2.187 564 E HA 0.375 4.725 4.350 -0.001 0.000 0.268 564 E C -1.617 175.222 176.600 0.398 0.000 0.896 564 E CA -0.948 55.837 56.400 0.642 0.000 0.766 564 E CB 1.244 31.268 29.700 0.540 0.000 1.142 564 E HN 0.315 nan 8.360 nan 0.000 0.408 565 F N 3.706 123.531 119.950 -0.209 0.000 2.408 565 F HA 0.314 4.841 4.527 -0.000 0.000 0.344 565 F C -0.590 174.991 175.800 -0.365 0.000 1.112 565 F CA -0.806 56.758 58.000 -0.726 0.000 1.096 565 F CB 1.287 39.478 39.000 -1.348 0.000 1.129 565 F HN 0.344 nan 8.300 nan 0.000 0.486 566 D N 8.169 127.929 120.400 -1.068 0.000 2.461 566 D HA 0.371 5.011 4.640 -0.001 0.000 0.240 566 D C -2.137 173.528 176.300 -1.058 0.000 1.094 566 D CA -2.570 50.964 54.000 -0.778 0.000 0.868 566 D CB 1.935 42.498 40.800 -0.394 0.000 1.062 566 D HN 0.191 nan 8.370 nan 0.000 0.530 567 P HA -0.044 nan 4.420 nan 0.000 0.219 567 P C 1.653 178.793 177.300 -0.267 0.000 1.146 567 P CA 0.497 63.336 63.100 -0.436 0.000 0.808 567 P CB 0.468 32.127 31.700 -0.069 0.000 0.779 568 I N -0.407 120.023 120.570 -0.233 0.000 2.546 568 I HA -0.132 4.037 4.170 -0.001 0.000 0.255 568 I C 1.737 177.772 176.117 -0.136 0.000 1.163 568 I CA 1.138 62.353 61.300 -0.142 0.000 1.457 568 I CB -0.011 37.925 38.000 -0.106 0.000 1.092 568 I HN -0.129 nan 8.210 nan 0.000 0.434 569 I N -2.888 117.568 120.570 -0.191 0.000 3.968 569 I HA 0.237 4.407 4.170 -0.001 0.000 0.328 569 I C 0.719 176.749 176.117 -0.145 0.000 1.290 569 I CA -0.044 61.171 61.300 -0.142 0.000 1.163 569 I CB -0.127 37.802 38.000 -0.119 0.000 1.024 569 I HN 0.125 nan 8.210 nan 0.000 0.413 570 N N 2.625 121.181 118.700 -0.241 0.000 2.725 570 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 570 N C -0.960 174.519 175.510 -0.052 0.000 1.031 570 N CA 0.944 53.917 53.050 -0.128 0.000 0.720 570 N CB -0.772 37.741 38.487 0.042 0.000 0.930 570 N HN 0.670 nan 8.380 nan 0.000 0.543 571 K N -0.457 119.786 120.400 -0.262 0.000 2.508 571 K HA 0.363 4.683 4.320 -0.001 0.000 0.260 571 K C -0.776 175.771 176.600 -0.087 0.000 0.949 571 K CA -0.671 55.605 56.287 -0.018 0.000 0.834 571 K CB 1.042 33.558 32.500 0.027 0.000 1.365 571 K HN 0.040 nan 8.250 nan 0.000 0.437 572 W N 2.030 123.500 121.300 0.282 0.000 2.313 572 W HA 0.437 5.098 4.660 0.000 0.000 0.328 572 W C 0.048 176.747 176.519 0.301 0.000 1.197 572 W CA -0.332 57.258 57.345 0.409 0.000 1.235 572 W CB 0.501 30.289 29.460 0.545 0.000 1.158 572 W HN 0.241 nan 8.180 nan 0.000 0.578 573 I N 2.958 123.840 120.570 0.519 0.000 2.404 573 I HA 0.362 4.531 4.170 -0.001 0.000 0.293 573 I C 0.035 176.296 176.117 0.240 0.000 0.992 573 I CA -1.140 60.333 61.300 0.288 0.000 1.149 573 I CB 1.486 39.596 38.000 0.184 0.000 1.315 573 I HN 0.277 nan 8.210 nan 0.000 0.446 574 R N 7.050 127.544 120.500 -0.010 0.000 2.343 574 R HA 0.748 5.088 4.340 -0.001 0.000 0.320 574 R C -1.426 174.731 176.300 -0.239 0.000 0.956 574 R CA -0.378 55.495 56.100 -0.379 0.000 0.836 574 R CB 0.913 30.797 30.300 -0.693 0.000 1.151 574 R HN 0.636 nan 8.270 nan 0.000 0.450 575 L N 1.293 122.369 121.223 -0.244 0.000 2.183 575 L HA 0.607 4.946 4.340 -0.001 0.000 0.253 575 L C -0.370 176.406 176.870 -0.156 0.000 1.048 575 L CA -0.923 53.834 54.840 -0.140 0.000 0.890 575 L CB 2.302 44.305 42.059 -0.093 0.000 1.476 575 L HN 0.722 nan 8.230 nan 0.000 0.455 576 S N 0.195 115.840 115.700 -0.092 0.000 2.632 576 S HA 0.908 5.378 4.470 -0.001 0.000 0.289 576 S C -0.802 173.744 174.600 -0.089 0.000 1.115 576 S CA -0.722 57.422 58.200 -0.092 0.000 0.889 576 S CB 2.251 65.460 63.200 0.016 0.000 1.116 576 S HN 0.666 nan 8.310 nan 0.000 0.486 577 M N 0.076 119.619 119.600 -0.095 0.000 2.644 577 M HA 0.642 5.122 4.480 -0.001 0.000 0.273 577 M C -1.810 174.464 176.300 -0.042 0.000 1.253 577 M CA -0.780 54.474 55.300 -0.077 0.000 0.852 577 M CB 2.031 34.553 32.600 -0.129 0.000 1.708 577 M HN 0.698 nan 8.290 nan 0.000 0.471 578 K N 2.094 122.486 120.400 -0.012 0.000 2.221 578 K HA 0.805 5.124 4.320 -0.001 0.000 0.258 578 K C -1.810 174.819 176.600 0.048 0.000 0.944 578 K CA -0.714 55.580 56.287 0.012 0.000 0.823 578 K CB 1.594 34.104 32.500 0.017 0.000 1.113 578 K HN 0.712 nan 8.250 nan 0.000 0.431 579 L N 0.112 121.371 121.223 0.060 0.000 2.409 579 L HA 0.652 4.992 4.340 -0.001 0.000 0.255 579 L C -1.464 175.430 176.870 0.039 0.000 1.027 579 L CA -0.784 54.119 54.840 0.105 0.000 0.834 579 L CB 1.726 43.913 42.059 0.214 0.000 1.426 579 L HN 0.531 nan 8.230 nan 0.000 0.411 580 K N 1.083 121.489 120.400 0.009 0.000 2.545 580 K HA 0.734 5.053 4.320 -0.001 0.000 0.252 580 K C -1.887 174.680 176.600 -0.055 0.000 0.948 580 K CA -0.688 55.587 56.287 -0.019 0.000 0.827 580 K CB 2.163 34.657 32.500 -0.010 0.000 1.128 580 K HN 0.712 nan 8.250 nan 0.000 0.429 581 V N 4.034 123.919 119.914 -0.048 0.000 2.483 581 V HA 0.312 4.431 4.120 -0.001 0.000 0.295 581 V C -0.446 175.655 176.094 0.012 0.000 1.035 581 V CA -0.512 61.760 62.300 -0.048 0.000 0.896 581 V CB 1.538 33.303 31.823 -0.098 0.000 0.986 581 V HN 0.857 nan 8.190 nan 0.000 0.447 582 E N 4.592 124.844 120.200 0.087 0.000 2.415 582 E HA 0.100 4.450 4.350 -0.001 0.000 0.262 582 E C 0.729 177.441 176.600 0.188 0.000 1.038 582 E CA -0.061 56.422 56.400 0.138 0.000 0.921 582 E CB 0.834 30.647 29.700 0.188 0.000 0.950 582 E HN 0.564 nan 8.360 nan 0.000 0.438 583 R N 1.141 121.725 120.500 0.141 0.000 2.115 583 R HA -0.037 4.302 4.340 -0.001 0.000 0.230 583 R C 0.193 176.647 176.300 0.257 0.000 1.111 583 R CA 0.955 57.140 56.100 0.140 0.000 0.976 583 R CB 0.223 30.572 30.300 0.082 0.000 0.870 583 R HN 0.196 nan 8.270 nan 0.000 0.445 584 K N 0.631 121.173 120.400 0.237 0.000 2.259 584 K HA 0.359 4.678 4.320 -0.001 0.000 0.249 584 K C -2.516 174.058 176.600 -0.045 0.000 0.942 584 K CA -2.528 53.848 56.287 0.148 0.000 0.816 584 K CB 1.638 34.176 32.500 0.064 0.000 1.155 584 K HN -0.129 nan 8.250 nan 0.000 0.428 585 P HA 0.137 nan 4.420 nan 0.000 0.274 585 P C 0.298 177.391 177.300 -0.344 0.000 1.231 585 P CA -0.283 62.308 63.100 -0.849 0.000 0.790 585 P CB 0.306 31.404 31.700 -1.004 0.000 0.951 586 F N -0.003 119.713 119.950 -0.390 0.000 2.714 586 F HA 0.629 5.156 4.527 -0.001 0.000 0.294 586 F C 0.333 175.995 175.800 -0.230 0.000 1.120 586 F CA -0.279 57.570 58.000 -0.251 0.000 1.398 586 F CB 0.046 38.874 39.000 -0.286 0.000 1.120 586 F HN 0.401 nan 8.300 nan 0.000 0.589 587 A N 0.598 122.874 122.820 -0.907 0.000 2.610 587 A HA 0.686 5.005 4.320 -0.001 0.000 0.291 587 A C -1.361 175.878 177.584 -0.575 0.000 1.086 587 A CA -0.592 51.033 52.037 -0.687 0.000 0.677 587 A CB 1.225 19.724 19.000 -0.835 0.000 1.278 587 A HN 0.474 nan 8.150 nan 0.000 0.414 588 E N 0.126 120.102 120.200 -0.373 0.000 2.383 588 E HA 0.720 5.070 4.350 -0.001 0.000 0.275 588 E C 0.021 176.501 176.600 -0.200 0.000 0.918 588 E CA -0.618 55.617 56.400 -0.275 0.000 0.764 588 E CB 1.788 31.368 29.700 -0.200 0.000 1.252 588 E HN 1.063 nan 8.360 nan 0.000 0.449 589 G N -0.024 108.688 108.800 -0.147 0.000 3.107 589 G HA2 0.522 4.481 3.960 -0.001 0.000 0.232 589 G HA3 0.522 4.481 3.960 -0.001 0.000 0.232 589 G C 0.540 175.414 174.900 -0.043 0.000 1.339 589 G CA -0.442 44.606 45.100 -0.087 0.000 1.033 589 G HN 0.610 nan 8.290 nan 0.000 0.567 590 A N -1.134 121.679 122.820 -0.012 0.000 1.933 590 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 590 A C 2.113 179.711 177.584 0.024 0.000 1.175 590 A CA 1.530 53.571 52.037 0.006 0.000 0.628 590 A CB -0.400 18.610 19.000 0.018 0.000 0.814 590 A HN 0.387 nan 8.150 nan 0.000 0.444 591 L N -2.657 118.593 121.223 0.045 0.000 2.642 591 L HA 0.251 4.590 4.340 -0.001 0.000 0.233 591 L C 0.831 177.775 176.870 0.122 0.000 1.077 591 L CA -0.070 54.843 54.840 0.122 0.000 0.879 591 L CB 0.183 42.373 42.059 0.219 0.000 1.151 591 L HN 0.156 nan 8.230 nan 0.000 0.495 592 R N 0.037 120.539 120.500 0.003 0.000 2.867 592 R HA 0.541 4.880 4.340 -0.001 0.000 0.268 592 R C -0.893 175.355 176.300 -0.088 0.000 1.014 592 R CA -0.693 55.371 56.100 -0.060 0.000 0.946 592 R CB 2.168 32.365 30.300 -0.172 0.000 1.208 592 R HN -0.066 nan 8.270 nan 0.000 0.477 593 E N 0.440 120.598 120.200 -0.071 0.000 2.212 593 E HA 0.533 4.882 4.350 -0.001 0.000 0.268 593 E C -1.197 175.272 176.600 -0.218 0.000 0.902 593 E CA -0.820 55.469 56.400 -0.186 0.000 0.779 593 E CB 2.300 31.908 29.700 -0.153 0.000 1.172 593 E HN 0.568 nan 8.360 nan 0.000 0.409 594 A N 2.992 125.507 122.820 -0.509 0.000 2.318 594 A HA 0.610 4.929 4.320 -0.001 0.000 0.324 594 A C -1.553 175.658 177.584 -0.622 0.000 1.170 594 A CA -0.429 51.314 52.037 -0.491 0.000 0.810 594 A CB 0.387 18.935 19.000 -0.753 0.000 1.198 594 A HN 0.587 nan 8.150 nan 0.000 0.484 595 Y N 1.528 121.776 120.300 -0.086 0.000 2.376 595 Y HA 0.348 4.897 4.550 -0.002 0.000 0.340 595 Y C 0.452 176.442 175.900 0.149 0.000 0.965 595 Y CA -0.646 57.492 58.100 0.062 0.000 1.078 595 Y CB 1.463 39.931 38.460 0.013 0.000 1.193 595 Y HN 0.653 nan 8.280 nan 0.000 0.452 596 H N 2.242 121.534 119.070 0.370 0.000 2.848 596 H HA 0.274 4.829 4.556 -0.001 0.000 0.341 596 H C -0.427 174.857 175.328 -0.073 0.000 1.060 596 H CA 0.372 56.439 56.048 0.032 0.000 1.444 596 H CB 0.921 30.616 29.762 -0.112 0.000 1.446 596 H HN 0.634 nan 8.280 nan 0.000 0.583 597 T N 2.323 116.773 114.554 -0.174 0.000 2.916 597 T HA 0.309 4.658 4.350 -0.001 0.000 0.305 597 T C -0.561 173.816 174.700 -0.539 0.000 1.119 597 T CA -0.657 61.166 62.100 -0.461 0.000 1.008 597 T CB 2.416 70.731 68.868 -0.921 0.000 1.129 597 T HN 0.338 nan 8.240 nan 0.000 0.480 598 V N 1.645 121.379 119.914 -0.301 0.000 2.628 598 V HA 0.737 4.857 4.120 -0.001 0.000 0.306 598 V C 0.028 176.200 176.094 0.129 0.000 1.045 598 V CA -0.529 61.725 62.300 -0.077 0.000 0.905 598 V CB 2.007 33.816 31.823 -0.023 0.000 0.997 598 V HN 0.987 nan 8.190 nan 0.000 0.436 599 S N 4.884 120.792 115.700 0.346 0.000 2.528 599 S HA 0.359 4.828 4.470 -0.001 0.000 0.277 599 S C 0.208 174.879 174.600 0.119 0.000 1.297 599 S CA -0.293 58.083 58.200 0.293 0.000 1.052 599 S CB 0.652 63.957 63.200 0.176 0.000 0.917 599 S HN 0.633 nan 8.310 nan 0.000 0.492 600 L N 4.865 126.136 121.223 0.081 0.000 2.818 600 L HA 0.502 4.841 4.340 -0.001 0.000 0.243 600 L C 0.930 177.813 176.870 0.020 0.000 1.185 600 L CA 0.717 55.581 54.840 0.040 0.000 0.988 600 L CB 0.038 42.117 42.059 0.033 0.000 1.292 600 L HN 0.980 nan 8.230 nan 0.000 0.519 601 G N -1.255 107.550 108.800 0.008 0.000 2.528 601 G HA2 0.102 4.062 3.960 -0.001 0.000 0.681 601 G HA3 0.102 4.062 3.960 -0.001 0.000 0.681 601 G C -1.382 173.491 174.900 -0.044 0.000 1.340 601 G CA -0.981 44.109 45.100 -0.017 0.000 0.855 601 G HN -0.195 nan 8.290 nan 0.000 0.649 602 V N 1.279 121.154 119.914 -0.066 0.000 2.547 602 V HA 0.965 5.085 4.120 -0.001 0.000 0.299 602 V C 1.102 177.165 176.094 -0.053 0.000 1.040 602 V CA 0.695 62.941 62.300 -0.090 0.000 0.913 602 V CB 1.409 33.151 31.823 -0.136 0.000 0.992 602 V HN 1.842 nan 8.190 nan 0.000 0.449 603 G N 1.853 110.627 108.800 -0.044 0.000 2.975 603 G HA2 0.674 4.633 3.960 -0.001 0.000 0.291 603 G HA3 0.674 4.633 3.960 -0.001 0.000 0.291 603 G C -0.350 174.539 174.900 -0.018 0.000 1.334 603 G CA 0.095 45.184 45.100 -0.019 0.000 0.843 603 G HN 0.785 nan 8.290 nan 0.000 0.548 604 T N -2.128 112.424 114.554 -0.003 0.000 2.824 604 T HA 0.385 4.735 4.350 -0.001 0.000 0.277 604 T C 0.597 175.311 174.700 0.024 0.000 0.975 604 T CA 0.495 62.591 62.100 -0.006 0.000 0.966 604 T CB 1.603 70.464 68.868 -0.011 0.000 1.054 604 T HN 0.533 nan 8.240 nan 0.000 0.533 605 D N -1.222 119.182 120.400 0.007 0.000 2.325 605 D HA -0.002 4.638 4.640 -0.001 0.000 0.225 605 D C 1.242 177.573 176.300 0.051 0.000 1.096 605 D CA -0.034 54.001 54.000 0.059 0.000 0.844 605 D CB -0.288 40.484 40.800 -0.047 0.000 0.925 605 D HN 0.824 nan 8.370 nan 0.000 0.513 606 E N 1.059 121.252 120.200 -0.011 0.000 2.118 606 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 606 E C 1.145 177.665 176.600 -0.133 0.000 0.992 606 E CA 0.998 57.365 56.400 -0.056 0.000 0.804 606 E CB -0.127 29.540 29.700 -0.055 0.000 0.741 606 E HN 0.399 nan 8.360 nan 0.000 0.458 607 N N -1.313 117.219 118.700 -0.280 0.000 2.512 607 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 607 N C -0.481 174.613 175.510 -0.693 0.000 1.073 607 N CA 0.266 52.978 53.050 -0.564 0.000 0.911 607 N CB 0.235 38.226 38.487 -0.827 0.000 0.964 607 N HN 0.154 nan 8.380 nan 0.000 0.447 608 Y N 0.702 120.987 120.300 -0.026 0.000 2.747 608 Y HA 0.336 4.885 4.550 -0.001 0.000 0.362 608 Y C -2.230 173.661 175.900 -0.014 0.000 1.026 608 Y CA -2.382 55.706 58.100 -0.019 0.000 1.135 608 Y CB 0.400 38.844 38.460 -0.027 0.000 1.175 608 Y HN -0.058 nan 8.280 nan 0.000 0.643 609 P HA 0.062 nan 4.420 nan 0.000 0.269 609 P C 0.812 178.158 177.300 0.076 0.000 1.209 609 P CA -0.030 63.102 63.100 0.052 0.000 0.776 609 P CB 1.694 33.409 31.700 0.024 0.000 0.876 610 L N 1.395 122.660 121.223 0.070 0.000 2.027 610 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 610 L C 1.899 178.811 176.870 0.071 0.000 1.074 610 L CA 1.730 56.623 54.840 0.088 0.000 0.745 610 L CB -1.131 40.984 42.059 0.094 0.000 0.898 610 L HN 0.790 nan 8.230 nan 0.000 0.433 611 G N -0.268 108.564 108.800 0.052 0.000 2.596 611 G HA2 -0.434 3.525 3.960 -0.001 0.000 0.295 611 G HA3 -0.434 3.525 3.960 -0.001 0.000 0.295 611 G C 0.323 175.248 174.900 0.041 0.000 1.240 611 G CA 0.430 45.555 45.100 0.041 0.000 0.985 611 G HN 0.537 nan 8.290 nan 0.000 0.555 612 T N -1.790 112.785 114.554 0.036 0.000 0.555 612 T HA -0.033 4.316 4.350 -0.001 0.000 0.772 612 T C 1.135 175.851 174.700 0.028 0.000 0.991 612 T CA 2.936 65.056 62.100 0.032 0.000 4.066 612 T CB -1.321 67.570 68.868 0.037 0.000 2.298 612 T HN 2.197 nan 8.240 nan 0.000 0.398 616 L N 2.262 123.500 121.223 0.024 0.000 2.499 616 L HA 0.309 4.648 4.340 -0.001 0.000 0.273 616 L C -0.867 175.999 176.870 -0.007 0.000 1.195 616 L CA 0.714 55.559 54.840 0.009 0.000 0.882 616 L CB 0.137 42.197 42.059 0.001 0.000 1.133 616 L HN 0.090 nan 8.230 nan 0.000 0.483 617 F N 6.939 126.740 119.950 -0.249 0.000 2.562 617 F HA 0.609 5.136 4.527 0.000 0.000 0.319 617 F C -2.286 172.980 175.800 -0.890 0.000 1.154 617 F CA -2.122 55.603 58.000 -0.459 0.000 0.931 617 F CB 1.446 40.198 39.000 -0.414 0.000 1.198 617 F HN 0.456 nan 8.300 nan 0.000 0.444 618 P HA 0.194 nan 4.420 nan 0.000 0.269 618 P C -2.657 174.211 177.300 -0.720 0.000 1.215 618 P CA -0.983 61.098 63.100 -1.699 0.000 0.780 618 P CB -0.029 30.859 31.700 -1.353 0.000 0.898 619 P HA 0.035 nan 4.420 nan 0.000 0.272 619 P C 0.906 178.145 177.300 -0.102 0.000 1.223 619 P CA -0.171 62.818 63.100 -0.186 0.000 0.784 619 P CB 0.597 32.234 31.700 -0.104 0.000 0.923 620 I N 2.101 122.652 120.570 -0.031 0.000 2.315 620 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 620 I C 2.046 178.183 176.117 0.034 0.000 1.125 620 I CA 1.683 62.994 61.300 0.018 0.000 1.392 620 I CB -0.773 37.243 38.000 0.027 0.000 1.065 620 I HN 0.435 nan 8.210 nan 0.000 0.424 621 E N -0.337 119.875 120.200 0.021 0.000 2.338 621 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 621 E C 1.556 178.191 176.600 0.057 0.000 1.007 621 E CA 0.916 57.336 56.400 0.034 0.000 0.849 621 E CB -0.526 29.189 29.700 0.025 0.000 0.774 621 E HN 0.437 nan 8.360 nan 0.000 0.506 622 M N 0.794 120.431 119.600 0.063 0.000 2.431 622 M HA 0.333 4.812 4.480 -0.001 0.000 0.237 622 M C 0.338 176.788 176.300 0.250 0.000 1.130 622 M CA 0.038 55.423 55.300 0.142 0.000 1.002 622 M CB 0.019 32.686 32.600 0.112 0.000 1.524 622 M HN -0.001 nan 8.290 nan 0.000 0.482 623 I N -0.390 120.297 120.570 0.196 0.000 2.406 623 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 623 I C 0.470 176.688 176.117 0.168 0.000 0.999 623 I CA -0.645 60.813 61.300 0.263 0.000 1.124 623 I CB 2.036 40.196 38.000 0.267 0.000 1.289 623 I HN -0.105 nan 8.210 nan 0.000 0.441 624 S N 7.194 122.991 115.700 0.162 0.000 2.531 624 S HA 0.260 4.730 4.470 -0.001 0.000 0.279 624 S C -1.160 173.486 174.600 0.077 0.000 1.305 624 S CA -1.084 57.171 58.200 0.092 0.000 1.058 624 S CB 0.749 63.989 63.200 0.068 0.000 0.899 624 S HN 0.492 nan 8.310 nan 0.000 0.493 625 P HA 0.162 nan 4.420 nan 0.000 0.236 625 P C -0.214 177.101 177.300 0.025 0.000 1.177 625 P CA 0.400 63.522 63.100 0.037 0.000 0.773 625 P CB 0.071 31.789 31.700 0.030 0.000 0.878 626 I N 0.577 121.162 120.570 0.025 0.000 2.433 626 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 626 I C 0.986 177.116 176.117 0.021 0.000 1.001 626 I CA -0.517 60.793 61.300 0.017 0.000 1.119 626 I CB 1.695 39.702 38.000 0.011 0.000 1.289 626 I HN -0.100 nan 8.210 nan 0.000 0.438 627 S N 3.474 119.183 115.700 0.016 0.000 2.847 627 S HA 0.211 4.680 4.470 -0.001 0.000 0.254 627 S C 1.009 175.619 174.600 0.016 0.000 1.039 627 S CA -0.498 57.714 58.200 0.021 0.000 1.113 627 S CB 0.221 63.429 63.200 0.015 0.000 1.092 627 S HN 0.580 nan 8.310 nan 0.000 0.620 628 K N 1.659 122.065 120.400 0.010 0.000 2.103 628 K HA -0.024 4.295 4.320 -0.001 0.000 0.207 628 K C 0.471 177.077 176.600 0.010 0.000 1.048 628 K CA 1.183 57.474 56.287 0.007 0.000 0.930 628 K CB -0.234 32.268 32.500 0.003 0.000 0.716 628 K HN 0.445 nan 8.250 nan 0.000 0.444 629 N N 1.357 120.065 118.700 0.012 0.000 2.426 629 N HA 0.048 4.787 4.740 -0.001 0.000 0.257 629 N C -1.402 174.125 175.510 0.029 0.000 1.002 629 N CA -0.476 52.583 53.050 0.016 0.000 0.942 629 N CB 0.484 38.975 38.487 0.006 0.000 1.112 629 N HN 0.182 nan 8.380 nan 0.000 0.499 630 N N 0.709 119.436 118.700 0.045 0.000 2.927 630 N HA 0.248 4.987 4.740 -0.001 0.000 0.248 630 N C -0.343 175.232 175.510 0.108 0.000 1.443 630 N CA -0.676 52.424 53.050 0.083 0.000 0.870 630 N CB 0.925 39.472 38.487 0.101 0.000 1.444 630 N HN 0.087 nan 8.380 nan 0.000 0.519 631 E N -0.013 120.301 120.200 0.190 0.000 2.170 631 E HA 0.047 4.396 4.350 -0.001 0.000 0.191 631 E C 1.679 178.430 176.600 0.252 0.000 0.981 631 E CA 1.073 57.616 56.400 0.239 0.000 0.830 631 E CB -0.369 29.519 29.700 0.312 0.000 0.775 631 E HN 0.681 nan 8.360 nan 0.000 0.470 632 A N 2.431 125.392 122.820 0.235 0.000 1.908 632 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 632 A C 2.355 179.852 177.584 -0.145 0.000 1.181 632 A CA 2.248 54.204 52.037 -0.135 0.000 0.627 632 A CB -0.839 17.972 19.000 -0.314 0.000 0.818 632 A HN 0.397 nan 8.150 nan 0.000 0.445 633 M N -1.859 117.709 119.600 -0.054 0.000 2.267 633 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 633 M C 1.668 177.947 176.300 -0.036 0.000 1.063 633 M CA 2.334 57.604 55.300 -0.050 0.000 1.090 633 M CB -0.996 31.593 32.600 -0.019 0.000 1.392 633 M HN 0.178 nan 8.290 nan 0.000 0.422 634 T N 0.209 114.759 114.554 -0.007 0.000 2.988 634 T HA 0.055 4.405 4.350 -0.001 0.000 0.240 634 T C 1.896 176.600 174.700 0.007 0.000 1.014 634 T CA 0.843 62.948 62.100 0.009 0.000 1.155 634 T CB 0.020 68.908 68.868 0.033 0.000 0.872 634 T HN 0.482 nan 8.240 nan 0.000 0.440 635 Q N 0.480 120.300 119.800 0.032 0.000 2.297 635 Q HA 0.168 4.507 4.340 -0.001 0.000 0.204 635 Q C 1.063 177.020 176.000 -0.073 0.000 0.962 635 Q CA 0.788 56.626 55.803 0.058 0.000 0.879 635 Q CB 0.013 28.899 28.738 0.246 0.000 0.947 635 Q HN 0.423 nan 8.270 nan 0.000 0.462 636 L N 1.503 122.591 121.223 -0.226 0.000 3.066 636 L HA 0.190 4.529 4.340 -0.001 0.000 0.265 636 L C 0.018 176.769 176.870 -0.198 0.000 1.232 636 L CA -0.452 54.176 54.840 -0.354 0.000 1.031 636 L CB 0.281 41.907 42.059 -0.721 0.000 1.379 636 L HN 0.042 nan 8.230 nan 0.000 0.563 637 K N -0.285 120.056 120.400 -0.099 0.000 2.440 637 K HA -0.008 4.311 4.320 -0.001 0.000 0.270 637 K C 0.307 176.895 176.600 -0.020 0.000 0.980 637 K CA -0.563 55.691 56.287 -0.055 0.000 0.953 637 K CB 0.415 32.898 32.500 -0.028 0.000 0.925 637 K HN -0.089 nan 8.250 nan 0.000 0.497 638 N N 0.929 119.622 118.700 -0.012 0.000 2.036 638 N HA -0.117 4.622 4.740 -0.001 0.000 0.288 638 N C 0.989 176.514 175.510 0.025 0.000 1.293 638 N CA 2.026 55.082 53.050 0.010 0.000 0.808 638 N CB -0.121 38.368 38.487 0.004 0.000 1.040 638 N HN 0.883 nan 8.380 nan 0.000 0.489 639 G N 1.516 110.342 108.800 0.043 0.000 2.234 639 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 639 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 639 G C 0.257 175.197 174.900 0.066 0.000 0.997 639 G CA 0.343 45.469 45.100 0.043 0.000 0.623 639 G HN 0.768 nan 8.290 nan 0.000 0.514 640 T N 2.552 117.163 114.554 0.095 0.000 2.902 640 T HA 0.406 4.755 4.350 -0.001 0.000 0.301 640 T C 0.501 175.339 174.700 0.229 0.000 1.012 640 T CA 0.454 62.638 62.100 0.140 0.000 1.151 640 T CB 0.890 69.832 68.868 0.124 0.000 0.946 640 T HN 0.391 nan 8.240 nan 0.000 0.542 641 K N 3.280 123.778 120.400 0.163 0.000 2.234 641 K HA 0.541 4.861 4.320 -0.001 0.000 0.282 641 K C -0.254 176.502 176.600 0.259 0.000 1.039 641 K CA -0.421 55.939 56.287 0.121 0.000 0.928 641 K CB 0.634 33.148 32.500 0.024 0.000 1.039 641 K HN 0.633 nan 8.250 nan 0.000 0.470 642 F N -1.372 118.636 119.950 0.096 0.000 2.950 642 F HA 0.682 5.208 4.527 -0.001 0.000 0.327 642 F C -1.336 174.578 175.800 0.190 0.000 1.197 642 F CA -1.364 56.720 58.000 0.139 0.000 0.954 642 F CB 0.783 39.855 39.000 0.121 0.000 1.442 642 F HN 0.059 nan 8.300 nan 0.000 0.509 643 V N 2.142 122.307 119.914 0.418 0.000 2.540 643 V HA 0.538 4.657 4.120 -0.001 0.000 0.302 643 V C -0.960 175.346 176.094 0.354 0.000 1.035 643 V CA -0.688 61.797 62.300 0.308 0.000 0.873 643 V CB 1.674 33.709 31.823 0.353 0.000 0.992 643 V HN 0.825 nan 8.190 nan 0.000 0.428 644 L N 4.970 126.334 121.223 0.235 0.000 2.329 644 L HA 0.676 5.015 4.340 -0.001 0.000 0.279 644 L C -0.520 176.487 176.870 0.228 0.000 1.014 644 L CA -0.335 54.647 54.840 0.237 0.000 0.814 644 L CB 1.479 43.618 42.059 0.134 0.000 1.257 644 L HN 0.593 nan 8.230 nan 0.000 0.424 645 K N 5.929 126.432 120.400 0.172 0.000 2.397 645 K HA 0.596 4.915 4.320 -0.001 0.000 0.253 645 K C -1.527 175.120 176.600 0.077 0.000 0.932 645 K CA -0.524 55.830 56.287 0.112 0.000 0.795 645 K CB 2.274 34.790 32.500 0.027 0.000 1.159 645 K HN 0.506 nan 8.250 nan 0.000 0.424 646 L N 2.856 124.141 121.223 0.103 0.000 2.346 646 L HA 0.460 4.800 4.340 -0.001 0.000 0.274 646 L C -0.537 176.362 176.870 0.048 0.000 1.007 646 L CA -1.159 53.741 54.840 0.099 0.000 0.818 646 L CB 1.086 43.224 42.059 0.131 0.000 1.284 646 L HN 0.520 nan 8.230 nan 0.000 0.424 647 Y N 2.014 122.394 120.300 0.132 0.000 2.610 647 Y HA 0.019 4.568 4.550 -0.001 0.000 0.332 647 Y C 0.722 176.658 175.900 0.060 0.000 1.201 647 Y CA 0.038 58.174 58.100 0.060 0.000 1.465 647 Y CB 0.560 39.032 38.460 0.021 0.000 1.283 647 Y HN 0.405 nan 8.280 nan 0.000 0.563 648 K N 3.017 123.552 120.400 0.224 0.000 2.319 648 K HA 0.028 4.347 4.320 -0.001 0.000 0.265 648 K C 0.198 176.863 176.600 0.108 0.000 1.000 648 K CA -0.566 55.798 56.287 0.129 0.000 0.943 648 K CB 0.669 33.216 32.500 0.079 0.000 0.950 648 K HN 0.470 nan 8.250 nan 0.000 0.485 653 Q N -0.235 119.530 119.800 -0.058 0.000 2.084 653 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 653 Q C 1.585 177.529 176.000 -0.093 0.000 0.978 653 Q CA 2.239 58.006 55.803 -0.060 0.000 0.844 653 Q CB -0.011 28.698 28.738 -0.048 0.000 0.898 653 Q HN 0.533 nan 8.270 nan 0.000 0.426 654 Q N -0.527 119.189 119.800 -0.140 0.000 2.444 654 Q HA 0.180 4.519 4.340 -0.001 0.000 0.206 654 Q C -0.285 175.579 176.000 -0.226 0.000 0.948 654 Q CA 0.117 55.821 55.803 -0.166 0.000 0.946 654 Q CB 0.571 29.206 28.738 -0.171 0.000 1.027 654 Q HN 0.222 nan 8.270 nan 0.000 0.513 655 A N 1.287 123.952 122.820 -0.259 0.000 2.289 655 A HA 0.474 4.793 4.320 -0.001 0.000 0.298 655 A C 0.114 177.645 177.584 -0.088 0.000 1.208 655 A CA -0.530 51.331 52.037 -0.293 0.000 0.845 655 A CB 0.586 19.326 19.000 -0.434 0.000 1.125 655 A HN 0.215 nan 8.150 nan 0.000 0.517 656 S N 2.076 117.734 115.700 -0.069 0.000 2.739 656 S HA 0.498 4.967 4.470 -0.001 0.000 0.306 656 S C 1.117 175.805 174.600 0.147 0.000 1.115 656 S CA -0.517 57.683 58.200 0.001 0.000 0.985 656 S CB 1.174 64.321 63.200 -0.088 0.000 1.133 656 S HN 0.799 nan 8.310 nan 0.000 0.541 657 R N 0.476 121.038 120.500 0.103 0.000 2.083 657 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 657 R C 1.585 178.018 176.300 0.221 0.000 1.137 657 R CA 2.034 58.245 56.100 0.185 0.000 0.951 657 R CB -0.605 29.732 30.300 0.062 0.000 0.851 657 R HN 0.798 nan 8.270 nan 0.000 0.434 658 E N 0.630 120.739 120.200 -0.152 0.000 2.160 658 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 658 E C 1.727 178.323 176.600 -0.005 0.000 0.991 658 E CA 1.043 57.221 56.400 -0.369 0.000 0.810 658 E CB -0.229 29.012 29.700 -0.765 0.000 0.742 658 E HN 0.235 nan 8.360 nan 0.000 0.466 659 L N -0.413 120.806 121.223 -0.007 0.000 2.046 659 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 659 L C 1.650 178.528 176.870 0.013 0.000 1.077 659 L CA 1.731 56.544 54.840 -0.045 0.000 0.747 659 L CB -0.459 41.489 42.059 -0.185 0.000 0.896 659 L HN 0.161 nan 8.230 nan 0.000 0.432 660 Y N -1.440 118.914 120.300 0.089 0.000 2.181 660 Y HA -0.238 4.311 4.550 -0.003 0.000 0.288 660 Y C 2.206 178.058 175.900 -0.080 0.000 1.146 660 Y CA 2.071 60.172 58.100 0.002 0.000 1.164 660 Y CB -0.637 37.746 38.460 -0.127 0.000 0.982 660 Y HN 0.125 nan 8.280 nan 0.000 0.515 661 F N -0.160 119.867 119.950 0.129 0.000 2.146 661 F HA -0.152 4.374 4.527 -0.002 0.000 0.298 661 F C 2.450 178.365 175.800 0.192 0.000 1.096 661 F CA 1.584 59.608 58.000 0.040 0.000 1.275 661 F CB -0.518 38.355 39.000 -0.212 0.000 1.008 661 F HN 0.048 nan 8.300 nan 0.000 0.480 662 E N 0.428 120.790 120.200 0.271 0.000 2.085 662 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 662 E C 1.662 178.323 176.600 0.102 0.000 0.994 662 E CA 1.627 58.100 56.400 0.121 0.000 0.801 662 E CB -0.044 29.674 29.700 0.030 0.000 0.743 662 E HN 0.287 nan 8.360 nan 0.000 0.453 663 D N -0.187 120.279 120.400 0.111 0.000 2.117 663 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 663 D C 2.031 178.400 176.300 0.115 0.000 0.987 663 D CA 0.935 54.995 54.000 0.100 0.000 0.829 663 D CB -0.200 40.643 40.800 0.072 0.000 0.961 663 D HN 0.110 nan 8.370 nan 0.000 0.460 664 V N 0.919 120.930 119.914 0.162 0.000 2.358 664 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 664 V C 2.458 178.628 176.094 0.127 0.000 1.047 664 V CA 1.403 63.810 62.300 0.179 0.000 1.035 664 V CB -0.377 31.628 31.823 0.303 0.000 0.658 664 V HN 0.157 nan 8.190 nan 0.000 0.452 665 K N -0.138 120.329 120.400 0.111 0.000 2.063 665 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 665 K C 2.250 178.858 176.600 0.012 0.000 1.048 665 K CA 2.213 58.417 56.287 -0.138 0.000 0.928 665 K CB -0.222 32.076 32.500 -0.338 0.000 0.713 665 K HN 0.443 nan 8.250 nan 0.000 0.442 666 M N 0.766 120.418 119.600 0.087 0.000 2.080 666 M HA -0.273 4.207 4.480 -0.001 0.000 0.260 666 M C 2.284 178.637 176.300 0.088 0.000 1.068 666 M CA 1.904 57.317 55.300 0.190 0.000 1.109 666 M CB -0.113 32.634 32.600 0.245 0.000 1.342 666 M HN 0.222 nan 8.290 nan 0.000 0.405 667 Q N -0.173 119.653 119.800 0.044 0.000 2.124 667 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 667 Q C 1.901 177.885 176.000 -0.027 0.000 0.977 667 Q CA 2.013 57.806 55.803 -0.017 0.000 0.850 667 Q CB 0.023 28.772 28.738 0.018 0.000 0.901 667 Q HN 0.509 nan 8.270 nan 0.000 0.429 668 M N -0.667 118.950 119.600 0.028 0.000 2.175 668 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 668 M C 2.168 178.522 176.300 0.090 0.000 1.063 668 M CA 0.928 56.264 55.300 0.059 0.000 1.119 668 M CB -0.827 31.862 32.600 0.149 0.000 1.377 668 M HN 0.139 nan 8.290 nan 0.000 0.415 669 V N -0.134 119.860 119.914 0.133 0.000 2.343 669 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 669 V C 2.579 178.794 176.094 0.201 0.000 1.051 669 V CA 1.645 64.061 62.300 0.194 0.000 1.036 669 V CB -0.842 31.165 31.823 0.305 0.000 0.654 669 V HN 0.496 nan 8.190 nan 0.000 0.451 670 C N -0.561 118.756 119.300 0.027 0.000 2.425 670 C HA -0.135 4.324 4.460 -0.001 0.000 0.277 670 C C 2.866 177.791 174.990 -0.108 0.000 1.280 670 C CA 0.812 59.708 59.018 -0.203 0.000 1.744 670 C CB -1.209 26.012 27.740 -0.866 0.000 1.989 670 C HN 0.497 nan 8.230 nan 0.000 0.491 671 R N 0.850 121.339 120.500 -0.017 0.000 2.091 671 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 671 R C 1.748 178.163 176.300 0.192 0.000 1.136 671 R CA 1.813 58.021 56.100 0.181 0.000 0.959 671 R CB -0.362 30.005 30.300 0.112 0.000 0.856 671 R HN 0.541 nan 8.270 nan 0.000 0.437 672 D N -0.705 119.768 120.400 0.122 0.000 2.117 672 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 672 D C 1.612 177.966 176.300 0.090 0.000 0.987 672 D CA 1.050 55.078 54.000 0.048 0.000 0.829 672 D CB -0.288 40.476 40.800 -0.060 0.000 0.961 672 D HN 0.285 nan 8.370 nan 0.000 0.460 673 W N 1.424 122.864 121.300 0.234 0.000 2.363 673 W HA -0.044 4.615 4.660 -0.001 0.000 0.296 673 W C 2.559 179.436 176.519 0.596 0.000 1.212 673 W CA 1.308 58.892 57.345 0.400 0.000 1.260 673 W CB -0.573 29.108 29.460 0.368 0.000 1.131 673 W HN 0.021 nan 8.180 nan 0.000 0.530 674 G N 0.404 109.634 108.800 0.717 0.000 2.446 674 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 674 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 674 G C 1.422 176.531 174.900 0.349 0.000 1.168 674 G CA 1.456 46.832 45.100 0.461 0.000 0.771 674 G HN 0.160 nan 8.290 nan 0.000 0.551 675 N N 0.548 119.403 118.700 0.258 0.000 2.166 675 N HA -0.085 4.654 4.740 -0.001 0.000 0.186 675 N C 1.973 177.580 175.510 0.162 0.000 1.019 675 N CA 1.236 54.380 53.050 0.157 0.000 0.856 675 N CB -0.334 38.207 38.487 0.090 0.000 0.993 675 N HN 0.445 nan 8.380 nan 0.000 0.426 676 K N 0.018 120.548 120.400 0.217 0.000 2.057 676 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 676 K C 1.990 178.754 176.600 0.273 0.000 1.049 676 K CA 0.831 57.264 56.287 0.243 0.000 0.931 676 K CB -0.251 32.389 32.500 0.234 0.000 0.714 676 K HN 0.068 nan 8.250 nan 0.000 0.440 677 F N 2.148 122.149 119.950 0.085 0.000 2.134 677 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 677 F C 1.648 177.333 175.800 -0.193 0.000 1.097 677 F CA 1.589 59.352 58.000 -0.395 0.000 1.264 677 F CB -0.227 38.722 39.000 -0.085 0.000 1.001 677 F HN 0.135 nan 8.300 nan 0.000 0.479 678 N N 0.392 119.125 118.700 0.054 0.000 2.309 678 N HA -0.205 4.535 4.740 -0.001 0.000 0.182 678 N C 1.771 177.227 175.510 -0.090 0.000 1.018 678 N CA 1.147 54.172 53.050 -0.041 0.000 0.876 678 N CB -0.617 37.900 38.487 0.049 0.000 0.972 678 N HN 0.533 nan 8.380 nan 0.000 0.434 679 Q N 0.687 120.460 119.800 -0.044 0.000 2.291 679 Q HA -0.018 4.321 4.340 -0.001 0.000 0.205 679 Q C 0.827 176.789 176.000 -0.063 0.000 0.970 679 Q CA 0.891 56.676 55.803 -0.030 0.000 0.876 679 Q CB 0.234 28.981 28.738 0.015 0.000 0.935 679 Q HN 0.082 nan 8.270 nan 0.000 0.455 680 K N 0.724 121.041 120.400 -0.138 0.000 2.525 680 K HA -0.018 4.301 4.320 -0.001 0.000 0.192 680 K C -0.202 176.293 176.600 -0.176 0.000 1.029 680 K CA 0.261 56.458 56.287 -0.150 0.000 1.029 680 K CB 0.416 32.790 32.500 -0.210 0.000 0.814 680 K HN 0.117 nan 8.250 nan 0.000 0.503 681 K N 0.728 121.021 120.400 -0.178 0.000 3.244 681 K HA -0.121 4.198 4.320 -0.001 0.000 0.270 681 K C -2.345 174.150 176.600 -0.175 0.000 1.016 681 K CA 0.336 56.537 56.287 -0.142 0.000 0.754 681 K CB -2.077 30.373 32.500 -0.082 0.000 1.326 681 K HN 0.330 nan 8.250 nan 0.000 0.465 682 P HA 0.100 nan 4.420 nan 0.000 0.272 682 P C -1.620 175.622 177.300 -0.097 0.000 1.240 682 P CA -1.080 61.866 63.100 -0.257 0.000 0.791 682 P CB 0.337 31.730 31.700 -0.511 0.000 0.978 683 P HA -0.064 nan 4.420 nan 0.000 0.216 683 P C 0.023 177.329 177.300 0.011 0.000 1.150 683 P CA 1.759 64.858 63.100 -0.002 0.000 0.837 683 P CB 0.205 31.919 31.700 0.023 0.000 0.786 684 K N -0.034 120.394 120.400 0.047 0.000 2.502 684 K HA 0.305 4.625 4.320 -0.001 0.000 0.254 684 K C -0.276 176.380 176.600 0.094 0.000 0.947 684 K CA -0.624 55.692 56.287 0.050 0.000 0.834 684 K CB 2.099 34.632 32.500 0.054 0.000 1.112 684 K HN -0.103 nan 8.250 nan 0.000 0.427 685 K N 2.781 123.201 120.400 0.033 0.000 2.202 685 K HA 0.360 4.679 4.320 -0.001 0.000 0.264 685 K C 0.332 176.918 176.600 -0.022 0.000 1.010 685 K CA -0.265 56.050 56.287 0.047 0.000 0.940 685 K CB 0.615 33.112 32.500 -0.005 0.000 0.983 685 K HN 0.553 nan 8.250 nan 0.000 0.475 686 I N -2.258 118.289 120.570 -0.038 0.000 2.957 686 I HA 0.579 4.748 4.170 -0.001 0.000 0.310 686 I C -0.984 174.957 176.117 -0.294 0.000 1.063 686 I CA -0.776 60.344 61.300 -0.298 0.000 1.033 686 I CB 2.253 39.995 38.000 -0.430 0.000 1.230 686 I HN 0.596 nan 8.210 nan 0.000 0.447 687 E N 2.043 121.953 120.200 -0.483 0.000 2.343 687 E HA 0.496 4.845 4.350 -0.001 0.000 0.278 687 E C -2.113 174.233 176.600 -0.423 0.000 0.910 687 E CA -0.630 55.593 56.400 -0.295 0.000 0.757 687 E CB 2.154 31.744 29.700 -0.183 0.000 1.218 687 E HN 0.557 nan 8.360 nan 0.000 0.435 688 F N 2.784 122.700 119.950 -0.058 0.000 2.422 688 F HA 0.390 4.917 4.527 -0.001 0.000 0.333 688 F C 0.376 176.170 175.800 -0.010 0.000 1.095 688 F CA -0.727 57.274 58.000 0.001 0.000 1.038 688 F CB 1.031 40.059 39.000 0.047 0.000 1.156 688 F HN 0.304 nan 8.300 nan 0.000 0.483 689 L N 3.965 125.295 121.223 0.179 0.000 2.483 689 L HA 0.040 4.379 4.340 -0.001 0.000 0.276 689 L C 0.516 177.407 176.870 0.034 0.000 1.213 689 L CA -0.353 54.550 54.840 0.105 0.000 0.843 689 L CB 0.219 42.359 42.059 0.136 0.000 1.107 689 L HN 0.470 nan 8.230 nan 0.000 0.487 690 M N 1.648 121.188 119.600 -0.100 0.000 2.252 690 M HA 0.025 4.504 4.480 -0.001 0.000 0.321 690 M C 0.217 176.229 176.300 -0.480 0.000 1.070 690 M CA 0.820 55.864 55.300 -0.427 0.000 1.143 690 M CB 0.623 32.749 32.600 -0.789 0.000 1.498 690 M HN 0.629 nan 8.290 nan 0.000 0.445 691 S N 1.950 117.294 115.700 -0.594 0.000 2.569 691 S HA 0.795 5.264 4.470 -0.001 0.000 0.280 691 S C -1.967 172.396 174.600 -0.396 0.000 1.111 691 S CA -0.673 57.353 58.200 -0.291 0.000 0.887 691 S CB 1.281 64.465 63.200 -0.026 0.000 1.095 691 S HN 0.638 nan 8.310 nan 0.000 0.476 692 W N 1.950 123.347 121.300 0.160 0.000 3.033 692 W HA 0.496 5.155 4.660 -0.002 0.000 0.336 692 W C -1.214 175.402 176.519 0.162 0.000 1.173 692 W CA -0.791 56.673 57.345 0.198 0.000 1.185 692 W CB 1.631 31.175 29.460 0.140 0.000 1.425 692 W HN 0.400 nan 8.180 nan 0.000 0.536 693 V N 2.656 122.801 119.914 0.385 0.000 2.546 693 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 693 V C -0.023 176.204 176.094 0.223 0.000 1.050 693 V CA -0.547 61.813 62.300 0.100 0.000 0.981 693 V CB 1.192 32.705 31.823 -0.518 0.000 0.990 693 V HN 0.252 nan 8.190 nan 0.000 0.474 694 V N 4.486 124.471 119.914 0.118 0.000 2.540 694 V HA 0.383 4.503 4.120 -0.001 0.000 0.302 694 V C -0.157 175.956 176.094 0.031 0.000 1.035 694 V CA -0.748 61.617 62.300 0.109 0.000 0.873 694 V CB 1.994 33.868 31.823 0.085 0.000 0.992 694 V HN 0.932 nan 8.190 nan 0.000 0.428 695 E N 4.906 125.150 120.200 0.073 0.000 2.115 695 E HA 0.378 4.728 4.350 -0.001 0.000 0.282 695 E C -0.831 175.754 176.600 -0.026 0.000 0.987 695 E CA -0.435 55.977 56.400 0.021 0.000 0.797 695 E CB 1.546 31.311 29.700 0.108 0.000 1.086 695 E HN 0.514 nan 8.360 nan 0.000 0.397 696 L N 5.576 126.770 121.223 -0.048 0.000 2.399 696 L HA 0.163 4.502 4.340 -0.001 0.000 0.257 696 L C 1.564 178.402 176.870 -0.053 0.000 1.236 696 L CA -0.065 54.744 54.840 -0.052 0.000 1.144 696 L CB -0.485 41.541 42.059 -0.055 0.000 1.379 696 L HN 0.665 nan 8.230 nan 0.000 0.414 697 I N -3.309 117.220 120.570 -0.069 0.000 2.916 697 I HA -0.113 4.056 4.170 -0.001 0.000 0.267 697 I C 0.866 176.957 176.117 -0.043 0.000 1.263 697 I CA 0.995 62.256 61.300 -0.064 0.000 1.471 697 I CB -0.075 37.854 38.000 -0.119 0.000 1.089 697 I HN 0.371 nan 8.210 nan 0.000 0.468 698 D N 1.440 121.814 120.400 -0.042 0.000 2.323 698 D HA 0.077 4.716 4.640 -0.001 0.000 0.209 698 D C 0.729 177.019 176.300 -0.017 0.000 0.973 698 D CA 0.453 54.440 54.000 -0.022 0.000 0.874 698 D CB 0.116 40.904 40.800 -0.020 0.000 0.930 698 D HN 0.446 nan 8.370 nan 0.000 0.521 699 R N 0.776 121.262 120.500 -0.024 0.000 2.459 699 R HA 0.364 4.704 4.340 -0.001 0.000 0.281 699 R C 0.468 176.760 176.300 -0.013 0.000 1.050 699 R CA -0.360 55.727 56.100 -0.020 0.000 1.055 699 R CB 1.123 31.405 30.300 -0.030 0.000 1.045 699 R HN -0.016 nan 8.270 nan 0.000 0.495 700 S N 2.495 118.190 115.700 -0.008 0.000 2.579 700 S HA 0.071 4.540 4.470 -0.001 0.000 0.275 700 S C -1.426 173.172 174.600 -0.004 0.000 1.345 700 S CA -1.117 57.082 58.200 -0.003 0.000 1.031 700 S CB 0.665 63.865 63.200 -0.000 0.000 0.892 700 S HN 0.514 nan 8.310 nan 0.000 0.529 701 P HA -0.039 nan 4.420 nan 0.000 0.225 701 P C 0.768 178.070 177.300 0.002 0.000 1.148 701 P CA 0.752 63.852 63.100 -0.001 0.000 0.779 701 P CB -0.324 31.378 31.700 0.003 0.000 0.780 702 S N -0.801 114.900 115.700 0.003 0.000 4.046 702 S HA -0.287 4.182 4.470 -0.001 0.000 0.572 702 S C 0.967 175.571 174.600 0.007 0.000 2.022 702 S CA 1.846 60.050 58.200 0.005 0.000 4.201 702 S CB -1.876 61.328 63.200 0.006 0.000 0.438 702 S HN 0.523 nan 8.310 nan 0.000 0.618 703 S N 0.523 116.229 115.700 0.010 0.000 3.583 703 S HA -0.293 4.177 4.470 -0.001 0.000 0.629 703 S C 0.812 175.416 174.600 0.007 0.000 2.549 703 S CA 1.845 60.052 58.200 0.011 0.000 3.665 703 S CB -1.294 61.913 63.200 0.012 0.000 0.265 703 S HN 1.970 nan 8.310 nan 0.000 1.206 704 N N -0.269 118.434 118.700 0.005 0.000 2.928 704 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 704 N C 1.021 176.534 175.510 0.004 0.000 1.280 704 N CA 3.254 56.306 53.050 0.004 0.000 1.285 704 N CB -1.575 36.916 38.487 0.007 0.000 0.961 704 N HN 2.315 nan 8.380 nan 0.000 0.549 705 G N -1.046 107.757 108.800 0.005 0.000 2.205 705 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.261 705 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.261 705 G C -0.344 174.560 174.900 0.006 0.000 0.980 705 G CA 0.753 45.856 45.100 0.005 0.000 0.632 705 G HN 0.617 nan 8.290 nan 0.000 0.533 706 Q N 1.193 120.998 119.800 0.008 0.000 2.313 706 Q HA 0.361 4.700 4.340 -0.001 0.000 0.266 706 Q C -2.104 173.898 176.000 0.003 0.000 0.989 706 Q CA -1.449 54.359 55.803 0.009 0.000 0.890 706 Q CB 0.853 29.601 28.738 0.017 0.000 1.200 706 Q HN 0.291 nan 8.270 nan 0.000 0.396 707 P HA 0.039 nan 4.420 nan 0.000 0.268 707 P C -0.342 176.934 177.300 -0.040 0.000 1.208 707 P CA -0.164 62.928 63.100 -0.013 0.000 0.777 707 P CB 0.521 32.219 31.700 -0.003 0.000 0.875 708 I N 2.820 123.361 120.570 -0.049 0.000 2.337 708 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 708 I C 0.342 176.376 176.117 -0.139 0.000 1.046 708 I CA -0.093 61.163 61.300 -0.073 0.000 1.324 708 I CB -0.547 37.422 38.000 -0.052 0.000 1.409 708 I HN 0.218 nan 8.210 nan 0.000 0.494 709 L N 7.123 128.183 121.223 -0.273 0.000 2.303 709 L HA 0.729 5.069 4.340 -0.001 0.000 0.266 709 L C 0.035 176.657 176.870 -0.412 0.000 1.011 709 L CA -0.122 54.432 54.840 -0.477 0.000 0.818 709 L CB 2.023 43.508 42.059 -0.956 0.000 1.326 709 L HN 0.898 nan 8.230 nan 0.000 0.435 710 C N -1.526 117.616 119.300 -0.264 0.000 3.314 710 C HA 0.936 5.395 4.460 -0.001 0.000 0.344 710 C C -0.423 174.628 174.990 0.102 0.000 1.461 710 C CA -0.619 58.408 59.018 0.015 0.000 1.249 710 C CB 1.301 29.057 27.740 0.028 0.000 1.632 710 C HN 0.910 nan 8.230 nan 0.000 0.452 711 S N 0.445 116.245 115.700 0.166 0.000 2.568 711 S HA 0.884 5.353 4.470 -0.001 0.000 0.302 711 S C -0.690 174.052 174.600 0.236 0.000 1.082 711 S CA -0.446 57.868 58.200 0.190 0.000 1.009 711 S CB 1.288 64.584 63.200 0.160 0.000 1.069 711 S HN 1.813 nan 8.310 nan 0.000 0.500 712 I N -1.594 119.174 120.570 0.330 0.000 2.934 712 I HA 0.883 5.053 4.170 -0.001 0.000 0.306 712 I C -0.936 175.497 176.117 0.528 0.000 1.110 712 I CA -0.905 60.654 61.300 0.433 0.000 1.019 712 I CB 2.241 40.504 38.000 0.439 0.000 1.227 712 I HN 0.738 nan 8.210 nan 0.000 0.434 713 E N 2.789 123.315 120.200 0.544 0.000 2.407 713 E HA 0.471 4.820 4.350 -0.001 0.000 0.279 713 E C -2.821 174.083 176.600 0.506 0.000 1.012 713 E CA -1.701 54.999 56.400 0.499 0.000 0.800 713 E CB 2.730 32.627 29.700 0.329 0.000 1.276 713 E HN 0.431 nan 8.360 nan 0.000 0.452 714 P HA 0.049 nan 4.420 nan 0.000 0.272 714 P C -1.006 176.490 177.300 0.326 0.000 1.230 714 P CA -0.473 62.848 63.100 0.368 0.000 0.788 714 P CB 0.439 32.310 31.700 0.285 0.000 0.949 715 L N 2.695 124.091 121.223 0.289 0.000 2.319 715 L HA 0.224 4.564 4.340 -0.001 0.000 0.280 715 L C -0.792 176.194 176.870 0.193 0.000 1.099 715 L CA 0.121 55.103 54.840 0.236 0.000 0.828 715 L CB -0.421 41.748 42.059 0.182 0.000 1.150 715 L HN 0.178 nan 8.230 nan 0.000 0.442 716 L N 6.103 127.458 121.223 0.220 0.000 2.319 716 L HA 0.380 4.719 4.340 -0.001 0.000 0.280 716 L C -0.528 176.436 176.870 0.158 0.000 1.099 716 L CA -0.588 54.367 54.840 0.192 0.000 0.828 716 L CB 1.284 43.505 42.059 0.269 0.000 1.150 716 L HN 0.370 nan 8.230 nan 0.000 0.442 717 V N 3.171 123.147 119.914 0.103 0.000 2.370 717 V HA 0.892 5.012 4.120 -0.001 0.000 0.283 717 V C 0.515 176.649 176.094 0.067 0.000 1.023 717 V CA -0.012 62.332 62.300 0.074 0.000 0.857 717 V CB 0.773 32.623 31.823 0.045 0.000 0.985 717 V HN 1.058 nan 8.190 nan 0.000 0.443 718 G N 4.173 113.019 108.800 0.077 0.000 2.316 718 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.349 718 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.349 718 G C -0.799 174.165 174.900 0.106 0.000 1.274 718 G CA -0.662 44.479 45.100 0.069 0.000 1.018 718 G HN 0.742 nan 8.290 nan 0.000 0.486 719 E N -0.177 120.075 120.200 0.087 0.000 2.129 719 E HA 0.449 4.798 4.350 -0.001 0.000 0.283 719 E C -0.591 176.097 176.600 0.145 0.000 1.080 719 E CA -0.607 55.862 56.400 0.115 0.000 0.867 719 E CB 0.268 30.014 29.700 0.076 0.000 1.056 719 E HN 0.420 nan 8.360 nan 0.000 0.404 720 F N 4.710 124.699 119.950 0.065 0.000 2.467 720 F HA 0.243 4.769 4.527 -0.001 0.000 0.362 720 F C -0.233 175.605 175.800 0.063 0.000 1.090 720 F CA 0.142 58.187 58.000 0.074 0.000 1.202 720 F CB 0.426 39.480 39.000 0.090 0.000 1.113 720 F HN 0.271 nan 8.300 nan 0.000 0.541 721 K N 5.685 126.027 120.400 -0.097 0.000 2.482 721 K HA 0.241 4.561 4.320 -0.001 0.000 0.251 721 K C -1.209 175.350 176.600 -0.069 0.000 0.936 721 K CA -1.130 55.165 56.287 0.012 0.000 0.791 721 K CB 2.384 34.885 32.500 0.001 0.000 1.213 721 K HN 0.489 nan 8.250 nan 0.000 0.428 722 K N 2.328 122.769 120.400 0.068 0.000 2.258 722 K HA 0.196 4.515 4.320 -0.001 0.000 0.284 722 K C 0.163 176.772 176.600 0.014 0.000 1.051 722 K CA -0.182 56.135 56.287 0.049 0.000 0.923 722 K CB 0.590 33.160 32.500 0.117 0.000 1.046 722 K HN 0.536 nan 8.250 nan 0.000 0.474 723 N N 2.125 120.809 118.700 -0.026 0.000 2.439 723 N HA -0.030 4.709 4.740 -0.001 0.000 0.176 723 N C -0.454 175.065 175.510 0.015 0.000 1.029 723 N CA 0.439 53.480 53.050 -0.015 0.000 0.886 723 N CB 0.105 38.560 38.487 -0.053 0.000 1.057 723 N HN 0.642 nan 8.380 nan 0.000 0.437 724 N N -0.419 118.291 118.700 0.017 0.000 2.525 724 N HA 0.266 5.005 4.740 -0.001 0.000 0.270 724 N C -0.671 174.877 175.510 0.063 0.000 1.321 724 N CA -0.737 52.350 53.050 0.061 0.000 0.797 724 N CB 1.314 39.875 38.487 0.123 0.000 1.529 724 N HN -0.082 nan 8.380 nan 0.000 0.491 725 S N -0.592 115.161 115.700 0.089 0.000 2.690 725 S HA 0.344 4.814 4.470 -0.001 0.000 0.285 725 S C 0.439 175.114 174.600 0.124 0.000 1.135 725 S CA -0.590 57.670 58.200 0.101 0.000 1.020 725 S CB 0.453 63.723 63.200 0.116 0.000 1.159 725 S HN 0.791 nan 8.310 nan 0.000 0.534 726 N N -0.698 118.094 118.700 0.152 0.000 2.276 726 N HA 0.025 4.764 4.740 -0.001 0.000 0.212 726 N C -0.609 175.162 175.510 0.435 0.000 1.127 726 N CA -0.054 53.128 53.050 0.220 0.000 0.834 726 N CB -0.310 38.256 38.487 0.131 0.000 1.014 726 N HN 0.698 nan 8.380 nan 0.000 0.491 727 Y N -0.354 120.026 120.300 0.133 0.000 2.810 727 Y HA 0.415 4.965 4.550 -0.000 0.000 0.255 727 Y C 1.059 176.990 175.900 0.051 0.000 0.979 727 Y CA -0.220 57.927 58.100 0.079 0.000 1.106 727 Y CB 0.396 38.882 38.460 0.043 0.000 1.209 727 Y HN 0.213 nan 8.280 nan 0.000 0.646 728 G N 0.302 109.100 108.800 -0.004 0.000 2.194 728 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.236 728 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.236 728 G C 0.416 175.284 174.900 -0.054 0.000 0.987 728 G CA -0.097 44.945 45.100 -0.097 0.000 0.635 728 G HN 0.953 nan 8.290 nan 0.000 0.520 729 A N 0.116 122.944 122.820 0.013 0.000 2.450 729 A HA 0.629 4.948 4.320 -0.001 0.000 0.255 729 A C 0.318 177.913 177.584 0.018 0.000 1.096 729 A CA 0.485 52.531 52.037 0.015 0.000 0.778 729 A CB 0.949 19.976 19.000 0.045 0.000 1.031 729 A HN 1.143 nan 8.150 nan 0.000 0.494 730 V N 4.752 124.663 119.914 -0.005 0.000 2.313 730 V HA 0.206 4.325 4.120 -0.001 0.000 0.278 730 V C 0.600 176.700 176.094 0.009 0.000 1.017 730 V CA 0.012 62.314 62.300 0.003 0.000 0.823 730 V CB 0.884 32.689 31.823 -0.029 0.000 1.010 730 V HN 0.894 nan 8.190 nan 0.000 0.443 731 L N 3.597 124.834 121.223 0.023 0.000 2.556 731 L HA 0.234 4.574 4.340 -0.001 0.000 0.226 731 L C 1.108 177.992 176.870 0.023 0.000 1.089 731 L CA 0.555 55.410 54.840 0.025 0.000 0.864 731 L CB 0.505 42.586 42.059 0.036 0.000 1.067 731 L HN 0.817 nan 8.230 nan 0.000 0.477 732 T N -5.550 109.017 114.554 0.022 0.000 2.887 732 T HA 0.277 4.627 4.350 -0.001 0.000 0.292 732 T C 0.157 174.869 174.700 0.020 0.000 1.087 732 T CA -0.691 61.422 62.100 0.021 0.000 1.009 732 T CB 1.479 70.361 68.868 0.023 0.000 1.203 732 T HN -0.049 nan 8.240 nan 0.000 0.518 733 N N -0.663 118.048 118.700 0.019 0.000 2.336 733 N HA 0.132 4.872 4.740 -0.001 0.000 0.189 733 N C 0.288 175.815 175.510 0.029 0.000 1.113 733 N CA -0.377 52.683 53.050 0.017 0.000 0.858 733 N CB 0.211 38.705 38.487 0.011 0.000 0.970 733 N HN 0.259 nan 8.380 nan 0.000 0.471 734 R N 0.406 120.929 120.500 0.038 0.000 2.590 734 R HA 0.117 4.456 4.340 -0.001 0.000 0.274 734 R C 0.744 177.088 176.300 0.074 0.000 1.061 734 R CA -0.027 56.104 56.100 0.052 0.000 1.081 734 R CB 0.771 31.104 30.300 0.054 0.000 0.984 734 R HN 0.098 nan 8.270 nan 0.000 0.448 735 S N 1.209 116.960 115.700 0.086 0.000 2.357 735 S HA -0.119 4.351 4.470 -0.001 0.000 0.221 735 S C 1.759 176.458 174.600 0.165 0.000 1.031 735 S CA 1.512 59.784 58.200 0.120 0.000 0.982 735 S CB 0.027 63.295 63.200 0.113 0.000 0.853 735 S HN 0.658 nan 8.310 nan 0.000 0.458 736 T N 2.893 117.541 114.554 0.157 0.000 2.684 736 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 736 T C -0.704 174.087 174.700 0.151 0.000 1.036 736 T CA 1.525 63.741 62.100 0.192 0.000 1.148 736 T CB -1.416 67.558 68.868 0.176 0.000 0.863 736 T HN 0.336 nan 8.240 nan 0.000 0.436 737 P HA -0.047 nan 4.420 nan 0.000 0.217 737 P C 1.718 179.097 177.300 0.131 0.000 1.150 737 P CA 0.948 64.063 63.100 0.024 0.000 0.832 737 P CB -0.065 31.601 31.700 -0.057 0.000 0.787 738 Q N -0.607 119.313 119.800 0.201 0.000 2.123 738 Q HA -0.001 4.338 4.340 -0.001 0.000 0.199 738 Q C 2.196 178.442 176.000 0.410 0.000 0.966 738 Q CA 1.603 57.611 55.803 0.341 0.000 0.845 738 Q CB -1.319 27.639 28.738 0.366 0.000 0.907 738 Q HN 0.200 nan 8.270 nan 0.000 0.439 739 A N 0.571 123.614 122.820 0.372 0.000 1.930 739 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 739 A C 1.940 179.746 177.584 0.370 0.000 1.175 739 A CA 1.034 53.321 52.037 0.418 0.000 0.627 739 A CB -0.744 18.502 19.000 0.410 0.000 0.815 739 A HN 0.322 nan 8.150 nan 0.000 0.443 740 F N 1.397 121.343 119.950 -0.005 0.000 2.102 740 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 740 F C 2.520 178.291 175.800 -0.047 0.000 1.105 740 F CA 1.870 59.696 58.000 -0.290 0.000 1.239 740 F CB -0.570 38.022 39.000 -0.680 0.000 0.991 740 F HN 0.192 nan 8.300 nan 0.000 0.474 741 S N -0.722 114.860 115.700 -0.196 0.000 2.359 741 S HA -0.336 4.134 4.470 -0.001 0.000 0.223 741 S C 2.031 176.359 174.600 -0.455 0.000 1.039 741 S CA 1.689 59.593 58.200 -0.494 0.000 1.042 741 S CB -0.949 61.960 63.200 -0.485 0.000 0.915 741 S HN 0.707 nan 8.310 nan 0.000 0.439 742 H N -0.623 118.299 119.070 -0.247 0.000 2.352 742 H HA -0.155 4.400 4.556 -0.001 0.000 0.299 742 H C 2.123 177.436 175.328 -0.024 0.000 1.097 742 H CA 1.573 57.550 56.048 -0.118 0.000 1.311 742 H CB -0.229 29.520 29.762 -0.022 0.000 1.377 742 H HN 0.437 nan 8.280 nan 0.000 0.504 743 F N 1.715 121.637 119.950 -0.045 0.000 2.091 743 F HA -0.280 4.246 4.527 -0.001 0.000 0.299 743 F C 2.785 178.483 175.800 -0.170 0.000 1.103 743 F CA 2.279 60.257 58.000 -0.037 0.000 1.228 743 F CB -0.754 38.383 39.000 0.228 0.000 0.984 743 F HN 0.267 nan 8.300 nan 0.000 0.477 744 T N -2.112 112.188 114.554 -0.424 0.000 2.821 744 T HA -0.274 4.075 4.350 -0.001 0.000 0.267 744 T C 1.867 176.129 174.700 -0.731 0.000 1.046 744 T CA 1.491 62.992 62.100 -0.999 0.000 1.139 744 T CB -1.292 66.762 68.868 -1.358 0.000 0.871 744 T HN 0.484 nan 8.240 nan 0.000 0.454 745 Y N 2.101 122.076 120.300 -0.542 0.000 2.163 745 Y HA 0.031 4.580 4.550 -0.001 0.000 0.288 745 Y C 2.583 178.352 175.900 -0.217 0.000 1.136 745 Y CA 1.588 59.479 58.100 -0.348 0.000 1.147 745 Y CB -0.511 37.800 38.460 -0.248 0.000 0.987 745 Y HN 0.397 nan 8.280 nan 0.000 0.509 746 E N -0.516 119.580 120.200 -0.175 0.000 2.047 746 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 746 E C 1.946 178.394 176.600 -0.254 0.000 0.987 746 E CA 1.342 57.613 56.400 -0.215 0.000 0.799 746 E CB -0.289 29.340 29.700 -0.119 0.000 0.752 746 E HN 0.412 nan 8.360 nan 0.000 0.449 747 L N 0.883 121.913 121.223 -0.321 0.000 2.376 747 L HA -0.071 4.269 4.340 -0.001 0.000 0.219 747 L C 2.217 179.098 176.870 0.018 0.000 1.133 747 L CA 1.343 56.060 54.840 -0.204 0.000 0.816 747 L CB -0.122 41.706 42.059 -0.385 0.000 0.933 747 L HN 0.164 nan 8.230 nan 0.000 0.449 748 S N -1.678 114.012 115.700 -0.017 0.000 2.671 748 S HA 0.006 4.475 4.470 -0.001 0.000 0.220 748 S C 0.818 175.380 174.600 -0.062 0.000 0.951 748 S CA -0.262 57.981 58.200 0.071 0.000 0.932 748 S CB -0.566 62.616 63.200 -0.030 0.000 0.777 748 S HN 0.492 nan 8.310 nan 0.000 0.508 749 N N 2.678 121.298 118.700 -0.133 0.000 2.727 749 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 749 N C -0.449 174.912 175.510 -0.249 0.000 1.048 749 N CA 1.213 54.165 53.050 -0.163 0.000 0.714 749 N CB -1.277 37.160 38.487 -0.083 0.000 0.959 749 N HN 0.747 nan 8.380 nan 0.000 0.544 750 K N -1.992 118.131 120.400 -0.462 0.000 3.209 750 K HA -0.254 4.066 4.320 -0.001 0.000 0.289 750 K C 0.553 177.021 176.600 -0.221 0.000 1.191 750 K CA 0.983 56.849 56.287 -0.702 0.000 0.851 750 K CB -0.738 31.339 32.500 -0.706 0.000 1.242 750 K HN 0.343 nan 8.250 nan 0.000 0.480 751 Q N -0.666 119.054 119.800 -0.133 0.000 2.392 751 Q HA 0.172 4.511 4.340 -0.001 0.000 0.203 751 Q C 1.003 176.988 176.000 -0.026 0.000 0.917 751 Q CA 0.971 56.756 55.803 -0.031 0.000 0.939 751 Q CB 0.307 29.048 28.738 0.005 0.000 1.063 751 Q HN 0.690 nan 8.270 nan 0.000 0.516 752 M N -2.065 117.486 119.600 -0.081 0.000 2.732 752 M HA 0.560 5.039 4.480 -0.001 0.000 0.272 752 M C -1.700 174.466 176.300 -0.224 0.000 1.203 752 M CA -0.854 54.340 55.300 -0.176 0.000 0.841 752 M CB 2.317 34.748 32.600 -0.282 0.000 1.685 752 M HN -0.108 nan 8.290 nan 0.000 0.492 753 I N 1.558 121.931 120.570 -0.328 0.000 2.722 753 I HA 0.653 4.822 4.170 -0.001 0.000 0.295 753 I C -1.652 174.127 176.117 -0.564 0.000 1.161 753 I CA -1.044 59.975 61.300 -0.468 0.000 1.032 753 I CB 2.508 40.237 38.000 -0.452 0.000 1.244 753 I HN 0.655 nan 8.210 nan 0.000 0.421 754 V N 7.594 127.123 119.914 -0.642 0.000 2.350 754 V HA 0.493 4.613 4.120 -0.001 0.000 0.276 754 V C 0.180 176.050 176.094 -0.374 0.000 1.028 754 V CA -0.281 61.739 62.300 -0.467 0.000 0.860 754 V CB 1.018 32.636 31.823 -0.341 0.000 0.990 754 V HN 0.564 nan 8.190 nan 0.000 0.453 755 V N 0.844 120.574 119.914 -0.307 0.000 3.204 755 V HA 0.720 4.839 4.120 -0.001 0.000 0.308 755 V C 0.154 176.190 176.094 -0.096 0.000 1.324 755 V CA -0.903 61.279 62.300 -0.198 0.000 1.042 755 V CB 1.461 33.171 31.823 -0.188 0.000 1.167 755 V HN 0.614 nan 8.190 nan 0.000 0.478 756 D N 0.627 121.004 120.400 -0.037 0.000 2.689 756 D HA -0.123 4.516 4.640 -0.001 0.000 0.237 756 D C -0.199 176.092 176.300 -0.014 0.000 1.148 756 D CA 0.663 54.664 54.000 0.002 0.000 0.656 756 D CB -0.806 40.002 40.800 0.012 0.000 1.050 756 D HN 0.522 nan 8.370 nan 0.000 0.426 757 I N 1.019 121.538 120.570 -0.086 0.000 2.421 757 I HA 0.171 4.340 4.170 -0.001 0.000 0.291 757 I C 0.753 176.670 176.117 -0.335 0.000 1.089 757 I CA 0.579 61.698 61.300 -0.302 0.000 1.354 757 I CB 0.651 38.385 38.000 -0.444 0.000 1.413 757 I HN 0.134 nan 8.210 nan 0.000 0.513 758 Q N 3.891 123.520 119.800 -0.284 0.000 2.340 758 Q HA 0.662 5.001 4.340 -0.001 0.000 0.276 758 Q C -0.584 175.260 176.000 -0.260 0.000 1.048 758 Q CA -0.561 55.118 55.803 -0.206 0.000 0.832 758 Q CB 3.118 31.847 28.738 -0.014 0.000 1.373 758 Q HN 0.899 nan 8.270 nan 0.000 0.409 759 G N 0.416 108.868 108.800 -0.579 0.000 2.404 759 G HA2 0.191 4.151 3.960 -0.001 0.000 0.253 759 G HA3 0.191 4.151 3.960 -0.001 0.000 0.253 759 G C -1.797 172.801 174.900 -0.503 0.000 1.253 759 G CA -0.312 44.359 45.100 -0.716 0.000 0.917 759 G HN 0.475 nan 8.290 nan 0.000 0.480 760 V N 2.257 122.018 119.914 -0.255 0.000 2.347 760 V HA 0.514 4.633 4.120 -0.001 0.000 0.280 760 V C 0.626 176.630 176.094 -0.150 0.000 1.021 760 V CA 0.369 62.588 62.300 -0.135 0.000 0.847 760 V CB 0.523 32.324 31.823 -0.037 0.000 0.990 760 V HN 0.919 nan 8.190 nan 0.000 0.444 761 D N 3.340 123.675 120.400 -0.108 0.000 3.771 761 D HA -0.243 4.396 4.640 -0.001 0.000 0.145 761 D C 0.526 176.688 176.300 -0.230 0.000 0.892 761 D CA 1.898 55.828 54.000 -0.117 0.000 1.080 761 D CB -0.297 40.438 40.800 -0.109 0.000 0.498 761 D HN 0.716 nan 8.370 nan 0.000 0.499 762 D N 0.528 120.694 120.400 -0.389 0.000 2.525 762 D HA 0.225 4.864 4.640 -0.001 0.000 0.229 762 D C -0.072 175.553 176.300 -1.126 0.000 1.202 762 D CA -0.191 53.302 54.000 -0.845 0.000 0.828 762 D CB 0.106 40.612 40.800 -0.490 0.000 1.008 762 D HN -0.006 nan 8.370 nan 0.000 0.493 763 L N 1.739 122.497 121.223 -0.775 0.000 2.277 763 L HA 0.272 4.612 4.340 -0.001 0.000 0.284 763 L C -1.330 175.259 176.870 -0.468 0.000 1.028 763 L CA -0.553 53.949 54.840 -0.562 0.000 0.835 763 L CB 0.108 42.011 42.059 -0.261 0.000 1.215 763 L HN -0.177 nan 8.230 nan 0.000 0.425 764 Y N 2.576 122.653 120.300 -0.372 0.000 2.534 764 Y HA 0.823 5.372 4.550 -0.001 0.000 0.329 764 Y C 0.749 176.620 175.900 -0.049 0.000 1.154 764 Y CA -1.033 56.859 58.100 -0.346 0.000 1.192 764 Y CB 1.987 40.027 38.460 -0.700 0.000 1.275 764 Y HN 0.537 nan 8.280 nan 0.000 0.491 765 T N -0.280 114.438 114.554 0.275 0.000 2.792 765 T HA 0.293 4.642 4.350 -0.001 0.000 0.303 765 T C -1.243 173.641 174.700 0.307 0.000 1.310 765 T CA -0.616 61.681 62.100 0.328 0.000 1.007 765 T CB 0.982 70.028 68.868 0.296 0.000 1.335 765 T HN 0.659 nan 8.240 nan 0.000 0.504 766 D N 1.823 122.371 120.400 0.246 0.000 2.720 766 D HA -0.100 4.539 4.640 -0.001 0.000 0.229 766 D C -2.138 174.251 176.300 0.148 0.000 1.198 766 D CA 0.396 54.499 54.000 0.171 0.000 0.639 766 D CB -0.070 40.822 40.800 0.154 0.000 1.003 766 D HN 0.314 nan 8.370 nan 0.000 0.411 767 P HA 0.245 nan 4.420 nan 0.000 0.275 767 P C -0.525 176.766 177.300 -0.015 0.000 1.266 767 P CA -0.233 62.915 63.100 0.079 0.000 0.793 767 P CB 0.717 32.447 31.700 0.049 0.000 1.074 768 Q N -0.140 119.604 119.800 -0.093 0.000 2.331 768 Q HA 0.545 4.885 4.340 -0.001 0.000 0.272 768 Q C -1.433 174.370 176.000 -0.327 0.000 1.062 768 Q CA -0.451 55.254 55.803 -0.164 0.000 0.806 768 Q CB 1.042 29.684 28.738 -0.159 0.000 1.312 768 Q HN 0.317 nan 8.270 nan 0.000 0.431 769 I N 3.810 124.179 120.570 -0.335 0.000 2.359 769 I HA 0.377 4.546 4.170 -0.001 0.000 0.294 769 I C -0.324 175.525 176.117 -0.447 0.000 0.987 769 I CA -0.713 60.282 61.300 -0.508 0.000 1.225 769 I CB 1.235 38.763 38.000 -0.787 0.000 1.366 769 I HN 0.695 nan 8.210 nan 0.000 0.466 770 H N 2.721 121.634 119.070 -0.261 0.000 2.499 770 H HA 0.546 5.101 4.556 -0.001 0.000 0.340 770 H C -0.224 174.995 175.328 -0.182 0.000 1.148 770 H CA -0.653 55.299 56.048 -0.159 0.000 1.215 770 H CB 1.704 31.397 29.762 -0.115 0.000 1.529 770 H HN 0.567 nan 8.280 nan 0.000 0.510 771 T N -0.517 114.076 114.554 0.065 0.000 2.907 771 T HA 0.207 4.557 4.350 -0.001 0.000 0.292 771 T C -2.263 172.480 174.700 0.072 0.000 1.043 771 T CA -2.395 59.734 62.100 0.049 0.000 1.003 771 T CB 2.103 71.036 68.868 0.107 0.000 1.084 771 T HN 0.225 nan 8.240 nan 0.000 0.483 772 P HA -0.100 nan 4.420 nan 0.000 0.216 772 P C 1.001 178.329 177.300 0.048 0.000 1.150 772 P CA 1.280 64.412 63.100 0.053 0.000 0.837 772 P CB -0.015 31.717 31.700 0.053 0.000 0.786 773 D N -2.159 118.277 120.400 0.060 0.000 2.349 773 D HA 0.061 4.701 4.640 -0.001 0.000 0.215 773 D C 1.468 177.804 176.300 0.059 0.000 1.016 773 D CA 0.805 54.837 54.000 0.054 0.000 0.870 773 D CB -1.115 39.718 40.800 0.054 0.000 0.917 773 D HN 0.198 nan 8.370 nan 0.000 0.524 774 G N 0.071 108.918 108.800 0.080 0.000 2.168 774 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.263 774 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.263 774 G C 0.149 175.111 174.900 0.103 0.000 0.977 774 G CA 0.297 45.450 45.100 0.088 0.000 0.659 774 G HN 0.364 nan 8.290 nan 0.000 0.533 775 K N 0.899 121.365 120.400 0.111 0.000 2.174 775 K HA 0.572 4.891 4.320 -0.001 0.000 0.275 775 K C 1.048 177.718 176.600 0.116 0.000 1.015 775 K CA 0.509 56.847 56.287 0.085 0.000 0.933 775 K CB 1.083 33.618 32.500 0.057 0.000 1.025 775 K HN 1.470 nan 8.250 nan 0.000 0.463 776 G N 1.436 110.251 108.800 0.025 0.000 2.750 776 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.228 776 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.228 776 G C -0.232 174.692 174.900 0.041 0.000 1.367 776 G CA -0.230 44.810 45.100 -0.101 0.000 0.871 776 G HN 0.533 nan 8.290 nan 0.000 0.560 777 F N -0.890 119.070 119.950 0.017 0.000 3.093 777 F HA 0.053 4.579 4.527 -0.001 0.000 0.287 777 F C 2.058 177.861 175.800 0.005 0.000 0.882 777 F CA 2.287 60.293 58.000 0.009 0.000 1.063 777 F CB -1.529 37.471 39.000 -0.001 0.000 1.097 777 F HN 2.549 nan 8.300 nan 0.000 0.604 778 G N -0.717 108.137 108.800 0.090 0.000 2.741 778 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.222 778 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.222 778 G C 0.626 175.553 174.900 0.045 0.000 1.364 778 G CA -0.432 44.702 45.100 0.056 0.000 0.866 778 G HN 0.455 nan 8.290 nan 0.000 0.555 779 L N 0.722 121.955 121.223 0.016 0.000 2.201 779 L HA 0.125 4.465 4.340 -0.001 0.000 0.212 779 L C 2.920 179.807 176.870 0.029 0.000 1.105 779 L CA 1.676 56.513 54.840 -0.006 0.000 0.775 779 L CB -0.489 41.541 42.059 -0.048 0.000 0.913 779 L HN 0.796 nan 8.230 nan 0.000 0.440 780 G N -1.002 107.833 108.800 0.057 0.000 2.985 780 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.209 780 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.209 780 G C 0.518 175.495 174.900 0.129 0.000 1.165 780 G CA -0.267 44.877 45.100 0.073 0.000 0.776 780 G HN 0.181 nan 8.290 nan 0.000 0.541 781 N N 1.217 120.005 118.700 0.146 0.000 2.402 781 N HA 0.132 4.871 4.740 -0.001 0.000 0.259 781 N C 0.872 176.518 175.510 0.227 0.000 1.167 781 N CA -0.116 53.077 53.050 0.239 0.000 0.949 781 N CB 0.408 39.020 38.487 0.209 0.000 1.212 781 N HN 0.094 nan 8.380 nan 0.000 0.493 782 L N 2.564 123.976 121.223 0.315 0.000 2.653 782 L HA 0.291 4.631 4.340 -0.001 0.000 0.231 782 L C 1.509 178.321 176.870 -0.096 0.000 1.153 782 L CA -0.133 54.712 54.840 0.008 0.000 0.933 782 L CB -0.822 41.201 42.059 -0.059 0.000 1.175 782 L HN 0.712 nan 8.230 nan 0.000 0.473 783 G N 1.125 109.912 108.800 -0.021 0.000 2.575 783 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.267 783 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.267 783 G C 0.673 175.525 174.900 -0.080 0.000 1.264 783 G CA 0.419 45.510 45.100 -0.015 0.000 0.935 783 G HN 0.289 nan 8.290 nan 0.000 0.568 784 K N 0.230 120.610 120.400 -0.033 0.000 2.113 784 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 784 K C 3.101 179.658 176.600 -0.071 0.000 1.047 784 K CA 2.018 58.284 56.287 -0.035 0.000 0.928 784 K CB -0.401 32.096 32.500 -0.004 0.000 0.716 784 K HN 0.735 nan 8.250 nan 0.000 0.446 785 A N 1.023 123.810 122.820 -0.056 0.000 1.902 785 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 785 A C 2.409 179.956 177.584 -0.061 0.000 1.181 785 A CA 1.967 53.996 52.037 -0.014 0.000 0.623 785 A CB -1.118 17.924 19.000 0.070 0.000 0.818 785 A HN 0.444 nan 8.150 nan 0.000 0.443 786 G N -0.229 108.426 108.800 -0.242 0.000 2.408 786 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 786 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 786 G C 1.524 176.185 174.900 -0.399 0.000 1.150 786 G CA 1.009 45.769 45.100 -0.567 0.000 0.776 786 G HN 0.466 nan 8.290 nan 0.000 0.542 787 I N 1.050 121.435 120.570 -0.309 0.000 2.142 787 I HA -0.178 3.991 4.170 -0.001 0.000 0.240 787 I C 2.513 178.523 176.117 -0.178 0.000 1.078 787 I CA 0.914 62.090 61.300 -0.205 0.000 1.343 787 I CB -0.203 37.696 38.000 -0.169 0.000 1.046 787 I HN 0.052 nan 8.210 nan 0.000 0.405 788 N N 0.804 119.416 118.700 -0.148 0.000 2.149 788 N HA -0.168 4.571 4.740 -0.001 0.000 0.188 788 N C 1.784 177.196 175.510 -0.163 0.000 1.019 788 N CA 1.046 54.019 53.050 -0.129 0.000 0.857 788 N CB -0.258 38.172 38.487 -0.094 0.000 0.997 788 N HN 0.224 nan 8.380 nan 0.000 0.426 789 K N 0.517 120.780 120.400 -0.228 0.000 2.057 789 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 789 K C 1.940 178.420 176.600 -0.200 0.000 1.049 789 K CA 0.544 56.636 56.287 -0.324 0.000 0.931 789 K CB -0.718 31.384 32.500 -0.664 0.000 0.714 789 K HN 0.215 nan 8.250 nan 0.000 0.440 790 F N 1.735 121.541 119.950 -0.239 0.000 2.102 790 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 790 F C 2.069 177.753 175.800 -0.192 0.000 1.105 790 F CA 1.288 59.168 58.000 -0.199 0.000 1.239 790 F CB -0.262 38.599 39.000 -0.231 0.000 0.991 790 F HN -0.107 nan 8.300 nan 0.000 0.474 791 I N 0.304 120.781 120.570 -0.155 0.000 2.208 791 I HA -0.355 3.815 4.170 -0.001 0.000 0.245 791 I C 2.578 178.563 176.117 -0.220 0.000 1.097 791 I CA 1.872 63.053 61.300 -0.198 0.000 1.363 791 I CB -1.016 36.913 38.000 -0.119 0.000 1.051 791 I HN 0.356 nan 8.210 nan 0.000 0.413 792 T N -2.106 112.329 114.554 -0.199 0.000 2.759 792 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 792 T C 1.675 176.262 174.700 -0.189 0.000 1.042 792 T CA 1.898 63.896 62.100 -0.169 0.000 1.140 792 T CB -0.908 67.865 68.868 -0.157 0.000 0.864 792 T HN 0.501 nan 8.240 nan 0.000 0.455 793 T N -2.211 112.193 114.554 -0.251 0.000 3.040 793 T HA 0.187 4.536 4.350 -0.001 0.000 0.250 793 T C 0.554 175.080 174.700 -0.290 0.000 1.058 793 T CA -0.321 61.637 62.100 -0.237 0.000 0.988 793 T CB -0.601 68.142 68.868 -0.208 0.000 0.993 793 T HN 0.594 nan 8.240 nan 0.000 0.519 794 H N 2.475 121.227 119.070 -0.530 0.000 2.899 794 H HA 0.408 4.964 4.556 -0.001 0.000 0.303 794 H C -0.397 174.763 175.328 -0.281 0.000 1.042 794 H CA 0.072 55.786 56.048 -0.556 0.000 1.479 794 H CB 0.347 29.602 29.762 -0.846 0.000 1.493 794 H HN 0.212 nan 8.280 nan 0.000 0.534 795 K N 5.189 125.166 120.400 -0.705 0.000 2.307 795 K HA 0.308 4.628 4.320 -0.001 0.000 0.263 795 K C -0.569 175.624 176.600 -0.677 0.000 0.973 795 K CA -0.818 55.155 56.287 -0.523 0.000 0.846 795 K CB 1.358 33.698 32.500 -0.266 0.000 1.100 795 K HN 0.523 nan 8.250 nan 0.000 0.438 796 C N 3.275 122.324 119.300 -0.417 0.000 2.679 796 C HA 0.066 4.525 4.460 -0.001 0.000 0.417 796 C C 0.786 175.752 174.990 -0.040 0.000 1.302 796 C CA -0.338 58.610 59.018 -0.116 0.000 1.973 796 C CB -1.072 26.736 27.740 0.114 0.000 2.715 796 C HN 0.972 nan 8.230 nan 0.000 0.628 797 N N 1.210 119.945 118.700 0.058 0.000 3.091 797 N HA 0.603 5.342 4.740 -0.001 0.000 0.329 797 N C 0.392 175.953 175.510 0.085 0.000 1.430 797 N CA -0.205 52.880 53.050 0.057 0.000 0.755 797 N CB 0.336 38.865 38.487 0.069 0.000 1.626 797 N HN 0.434 nan 8.380 nan 0.000 0.614 798 A N -0.430 122.433 122.820 0.072 0.000 2.019 798 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 798 A C 1.741 179.376 177.584 0.086 0.000 1.164 798 A CA 1.651 53.728 52.037 0.067 0.000 0.644 798 A CB -1.063 17.968 19.000 0.051 0.000 0.805 798 A HN 0.401 nan 8.150 nan 0.000 0.449 799 V N -1.149 118.837 119.914 0.120 0.000 2.407 799 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 799 V C 2.582 178.775 176.094 0.164 0.000 1.041 799 V CA 1.650 64.037 62.300 0.145 0.000 1.040 799 V CB -1.145 30.802 31.823 0.207 0.000 0.671 799 V HN 0.696 nan 8.190 nan 0.000 0.455 800 C N 0.801 120.224 119.300 0.205 0.000 2.398 800 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 800 C C 3.133 178.201 174.990 0.130 0.000 1.222 800 C CA 1.215 60.356 59.018 0.205 0.000 1.746 800 C CB -1.394 26.526 27.740 0.300 0.000 2.039 800 C HN 0.631 nan 8.230 nan 0.000 0.470 801 A N -0.041 122.845 122.820 0.110 0.000 1.898 801 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 801 A C 2.100 179.719 177.584 0.059 0.000 1.181 801 A CA 1.393 53.476 52.037 0.078 0.000 0.620 801 A CB -0.601 18.437 19.000 0.064 0.000 0.819 801 A HN 0.612 nan 8.150 nan 0.000 0.442 802 L N -0.662 120.594 121.223 0.056 0.000 2.083 802 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 802 L C 1.959 178.845 176.870 0.026 0.000 1.083 802 L CA 0.959 55.819 54.840 0.032 0.000 0.752 802 L CB -0.337 41.735 42.059 0.022 0.000 0.899 802 L HN 0.359 nan 8.230 nan 0.000 0.433 803 L N -0.985 120.265 121.223 0.045 0.000 2.591 803 L HA 0.018 4.357 4.340 -0.001 0.000 0.228 803 L C 0.484 177.395 176.870 0.069 0.000 1.133 803 L CA -0.077 54.798 54.840 0.058 0.000 0.880 803 L CB -0.369 41.755 42.059 0.109 0.000 1.033 803 L HN 0.213 nan 8.230 nan 0.000 0.450 804 D N 0.833 121.265 120.400 0.054 0.000 2.772 804 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 804 D C 0.004 176.325 176.300 0.035 0.000 1.143 804 D CA 0.539 54.566 54.000 0.045 0.000 0.700 804 D CB -0.977 39.845 40.800 0.037 0.000 1.076 804 D HN 0.179 nan 8.370 nan 0.000 0.430 805 L N 0.478 121.712 121.223 0.017 0.000 2.426 805 L HA 0.158 4.498 4.340 -0.001 0.000 0.271 805 L C 1.084 177.978 176.870 0.039 0.000 1.169 805 L CA -0.322 54.478 54.840 -0.066 0.000 0.836 805 L CB 0.347 42.196 42.059 -0.350 0.000 1.112 805 L HN 0.029 nan 8.230 nan 0.000 0.465 806 D N 1.329 121.773 120.400 0.075 0.000 2.493 806 D HA -0.020 4.619 4.640 -0.001 0.000 0.240 806 D C 1.184 177.633 176.300 0.248 0.000 1.142 806 D CA 0.042 54.128 54.000 0.144 0.000 0.872 806 D CB 1.528 42.410 40.800 0.137 0.000 1.173 806 D HN 0.427 nan 8.370 nan 0.000 0.467 807 V N 0.534 120.553 119.914 0.174 0.000 2.626 807 V HA -0.100 4.019 4.120 -0.001 0.000 0.252 807 V C 0.925 177.105 176.094 0.143 0.000 1.067 807 V CA 0.990 63.392 62.300 0.169 0.000 1.081 807 V CB -0.419 31.463 31.823 0.099 0.000 0.686 807 V HN 0.191 nan 8.190 nan 0.000 0.468 808 K N 0.651 121.126 120.400 0.125 0.000 2.213 808 K HA 0.617 4.936 4.320 -0.001 0.000 0.270 808 K C -0.738 175.941 176.600 0.132 0.000 1.002 808 K CA -0.572 55.774 56.287 0.098 0.000 0.868 808 K CB 1.160 33.700 32.500 0.067 0.000 1.093 808 K HN 0.299 nan 8.250 nan 0.000 0.454 809 L N 0.000 121.293 121.223 0.117 0.000 2.949 809 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 809 L CA 0.000 54.953 54.840 0.189 0.000 0.813 809 L CB 0.000 42.125 42.059 0.110 0.000 0.961 809 L HN 0.000 nan 8.230 nan 0.000 0.502