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 3lkm_1_A DATA FIRST_RESID 556 DATA SEQUENCE TGEMGILWEF DPIINKWIRL SMKLKVERKP FAEGALREAY HTVSLGVGTD DATA SEQUENCE ENYPLGXXXK 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 DV 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 0.005 0.000 1.349 556 T CB 0.000 68.871 68.868 0.005 0.000 0.612 557 G N 1.551 110.353 108.800 0.003 0.000 2.728 557 G HA2 0.103 4.062 3.960 -0.001 0.000 0.294 557 G HA3 0.103 4.062 3.960 -0.001 0.000 0.294 557 G C -0.818 174.082 174.900 0.001 0.000 1.342 557 G CA 0.123 45.225 45.100 0.004 0.000 0.866 557 G HN 1.113 nan 8.290 nan 0.000 0.534 558 E N -1.596 118.604 120.200 -0.000 0.000 2.412 558 E HA 0.674 5.023 4.350 -0.001 0.000 0.279 558 E C -0.535 176.056 176.600 -0.015 0.000 0.984 558 E CA -1.364 55.031 56.400 -0.009 0.000 0.788 558 E CB 1.184 30.873 29.700 -0.018 0.000 1.277 558 E HN 0.476 nan 8.360 nan 0.000 0.455 559 M N 1.048 120.628 119.600 -0.034 0.000 2.288 559 M HA 0.579 5.058 4.480 -0.001 0.000 0.334 559 M C 0.271 176.504 176.300 -0.112 0.000 1.150 559 M CA -0.184 55.072 55.300 -0.074 0.000 1.118 559 M CB 1.028 33.567 32.600 -0.102 0.000 1.501 559 M HN 0.817 nan 8.290 nan 0.000 0.462 560 G N 1.948 110.662 108.800 -0.143 0.000 2.696 560 G HA2 0.650 4.610 3.960 -0.001 0.000 0.295 560 G HA3 0.650 4.610 3.960 -0.001 0.000 0.295 560 G C -1.212 173.565 174.900 -0.204 0.000 1.398 560 G CA -0.573 44.443 45.100 -0.141 0.000 0.920 560 G HN 0.498 nan 8.290 nan 0.000 0.492 561 I N 1.243 121.707 120.570 -0.178 0.000 2.395 561 I HA 0.346 4.515 4.170 -0.001 0.000 0.289 561 I C -0.304 175.736 176.117 -0.128 0.000 1.023 561 I CA -0.673 60.505 61.300 -0.202 0.000 1.350 561 I CB 1.150 39.059 38.000 -0.152 0.000 1.409 561 I HN 0.302 nan 8.210 nan 0.000 0.507 562 L N 7.699 128.798 121.223 -0.207 0.000 2.333 562 L HA 0.536 4.875 4.340 -0.001 0.000 0.280 562 L C -1.694 175.151 176.870 -0.042 0.000 1.004 562 L CA -0.187 54.612 54.840 -0.068 0.000 0.820 562 L CB 1.418 43.395 42.059 -0.137 0.000 1.247 562 L HN 0.427 nan 8.230 nan 0.000 0.416 563 W N 4.208 125.661 121.300 0.256 0.000 2.532 563 W HA 0.574 5.234 4.660 -0.001 0.000 0.321 563 W C -0.372 176.556 176.519 0.682 0.000 1.037 563 W CA -0.395 57.218 57.345 0.446 0.000 1.220 563 W CB 1.461 31.149 29.460 0.381 0.000 1.361 563 W HN 0.495 nan 8.180 nan 0.000 0.468 564 E N 3.151 123.874 120.200 0.873 0.000 2.187 564 E HA 0.384 4.733 4.350 -0.001 0.000 0.268 564 E C -1.661 175.172 176.600 0.387 0.000 0.896 564 E CA -0.944 55.831 56.400 0.626 0.000 0.766 564 E CB 1.329 31.353 29.700 0.541 0.000 1.142 564 E HN 0.316 nan 8.360 nan 0.000 0.408 565 F N 3.681 123.499 119.950 -0.220 0.000 2.408 565 F HA 0.325 4.852 4.527 -0.001 0.000 0.344 565 F C -0.604 174.971 175.800 -0.376 0.000 1.112 565 F CA -0.822 56.735 58.000 -0.737 0.000 1.096 565 F CB 1.318 39.482 39.000 -1.393 0.000 1.129 565 F HN 0.342 nan 8.300 nan 0.000 0.486 566 D N 8.174 127.928 120.400 -1.076 0.000 2.461 566 D HA 0.366 5.005 4.640 -0.001 0.000 0.240 566 D C -2.114 173.551 176.300 -1.058 0.000 1.094 566 D CA -2.534 51.005 54.000 -0.769 0.000 0.868 566 D CB 1.885 42.447 40.800 -0.395 0.000 1.062 566 D HN 0.198 nan 8.370 nan 0.000 0.530 567 P HA -0.083 nan 4.420 nan 0.000 0.217 567 P C 1.613 178.743 177.300 -0.283 0.000 1.148 567 P CA 0.618 63.442 63.100 -0.459 0.000 0.828 567 P CB 0.409 32.052 31.700 -0.095 0.000 0.783 568 I N -0.570 119.856 120.570 -0.241 0.000 2.546 568 I HA -0.124 4.045 4.170 -0.001 0.000 0.255 568 I C 1.702 177.737 176.117 -0.136 0.000 1.163 568 I CA 1.076 62.289 61.300 -0.145 0.000 1.457 568 I CB -0.026 37.909 38.000 -0.108 0.000 1.092 568 I HN -0.131 nan 8.210 nan 0.000 0.434 569 I N -2.871 117.586 120.570 -0.189 0.000 3.968 569 I HA 0.245 4.414 4.170 -0.001 0.000 0.328 569 I C 0.729 176.761 176.117 -0.142 0.000 1.290 569 I CA -0.042 61.176 61.300 -0.138 0.000 1.163 569 I CB -0.154 37.776 38.000 -0.117 0.000 1.024 569 I HN 0.138 nan 8.210 nan 0.000 0.413 570 N N 2.648 121.202 118.700 -0.242 0.000 2.727 570 N HA -0.207 4.532 4.740 -0.001 0.000 0.249 570 N C -0.919 174.559 175.510 -0.054 0.000 1.048 570 N CA 0.954 53.923 53.050 -0.135 0.000 0.714 570 N CB -0.798 37.716 38.487 0.045 0.000 0.959 570 N HN 0.664 nan 8.380 nan 0.000 0.544 571 K N -0.474 119.771 120.400 -0.258 0.000 2.477 571 K HA 0.388 4.707 4.320 -0.001 0.000 0.255 571 K C -0.769 175.787 176.600 -0.072 0.000 0.952 571 K CA -0.665 55.613 56.287 -0.014 0.000 0.826 571 K CB 1.061 33.579 32.500 0.030 0.000 1.331 571 K HN 0.045 nan 8.250 nan 0.000 0.437 572 W N 2.028 123.497 121.300 0.282 0.000 2.381 572 W HA 0.460 5.120 4.660 0.000 0.000 0.329 572 W C -0.008 176.693 176.519 0.303 0.000 1.157 572 W CA -0.369 57.222 57.345 0.410 0.000 1.240 572 W CB 0.579 30.375 29.460 0.559 0.000 1.199 572 W HN 0.237 nan 8.180 nan 0.000 0.579 573 I N 2.875 123.759 120.570 0.523 0.000 2.404 573 I HA 0.374 4.543 4.170 -0.001 0.000 0.293 573 I C 0.011 176.267 176.117 0.232 0.000 0.992 573 I CA -1.163 60.311 61.300 0.290 0.000 1.149 573 I CB 1.537 39.649 38.000 0.186 0.000 1.315 573 I HN 0.275 nan 8.210 nan 0.000 0.446 574 R N 6.955 127.444 120.500 -0.018 0.000 2.295 574 R HA 0.774 5.113 4.340 -0.001 0.000 0.324 574 R C -1.437 174.721 176.300 -0.236 0.000 0.968 574 R CA -0.374 55.495 56.100 -0.384 0.000 0.837 574 R CB 0.959 30.856 30.300 -0.671 0.000 1.133 574 R HN 0.630 nan 8.270 nan 0.000 0.450 575 L N 1.264 122.340 121.223 -0.245 0.000 2.194 575 L HA 0.590 4.930 4.340 -0.001 0.000 0.248 575 L C -0.424 176.349 176.870 -0.161 0.000 1.071 575 L CA -0.964 53.791 54.840 -0.142 0.000 0.901 575 L CB 2.364 44.367 42.059 -0.095 0.000 1.497 575 L HN 0.718 nan 8.230 nan 0.000 0.442 576 S N 0.263 115.904 115.700 -0.097 0.000 2.634 576 S HA 0.919 5.388 4.470 -0.001 0.000 0.296 576 S C -0.741 173.799 174.600 -0.100 0.000 1.104 576 S CA -0.711 57.428 58.200 -0.103 0.000 0.920 576 S CB 2.228 65.428 63.200 -0.000 0.000 1.111 576 S HN 0.672 nan 8.310 nan 0.000 0.493 577 M N 0.022 119.557 119.600 -0.107 0.000 2.644 577 M HA 0.647 5.126 4.480 -0.001 0.000 0.273 577 M C -1.800 174.470 176.300 -0.051 0.000 1.253 577 M CA -0.788 54.460 55.300 -0.087 0.000 0.852 577 M CB 2.024 34.541 32.600 -0.139 0.000 1.708 577 M HN 0.684 nan 8.290 nan 0.000 0.471 578 K N 2.024 122.413 120.400 -0.019 0.000 2.221 578 K HA 0.801 5.121 4.320 -0.001 0.000 0.258 578 K C -1.834 174.793 176.600 0.045 0.000 0.944 578 K CA -0.721 55.570 56.287 0.007 0.000 0.823 578 K CB 1.669 34.177 32.500 0.013 0.000 1.113 578 K HN 0.710 nan 8.250 nan 0.000 0.431 579 L N 0.114 121.372 121.223 0.059 0.000 2.409 579 L HA 0.647 4.986 4.340 -0.001 0.000 0.255 579 L C -1.467 175.427 176.870 0.040 0.000 1.027 579 L CA -0.771 54.133 54.840 0.106 0.000 0.834 579 L CB 1.714 43.904 42.059 0.220 0.000 1.426 579 L HN 0.521 nan 8.230 nan 0.000 0.411 580 K N 1.214 121.621 120.400 0.011 0.000 2.579 580 K HA 0.729 5.048 4.320 -0.001 0.000 0.250 580 K C -1.900 174.667 176.600 -0.055 0.000 0.952 580 K CA -0.669 55.607 56.287 -0.017 0.000 0.857 580 K CB 2.207 34.702 32.500 -0.009 0.000 1.123 580 K HN 0.719 nan 8.250 nan 0.000 0.433 581 V N 3.789 123.674 119.914 -0.049 0.000 2.547 581 V HA 0.329 4.448 4.120 -0.001 0.000 0.299 581 V C -0.419 175.682 176.094 0.011 0.000 1.040 581 V CA -0.523 61.747 62.300 -0.050 0.000 0.913 581 V CB 1.626 33.392 31.823 -0.096 0.000 0.992 581 V HN 0.858 nan 8.190 nan 0.000 0.449 582 E N 4.392 124.646 120.200 0.089 0.000 2.404 582 E HA 0.150 4.499 4.350 -0.001 0.000 0.261 582 E C 0.664 177.376 176.600 0.187 0.000 1.074 582 E CA -0.187 56.296 56.400 0.140 0.000 0.917 582 E CB 0.849 30.665 29.700 0.192 0.000 0.965 582 E HN 0.555 nan 8.360 nan 0.000 0.433 583 R N 0.988 121.575 120.500 0.145 0.000 2.148 583 R HA -0.009 4.330 4.340 -0.001 0.000 0.223 583 R C 0.222 176.682 176.300 0.266 0.000 1.088 583 R CA 0.881 57.065 56.100 0.141 0.000 0.985 583 R CB 0.200 30.550 30.300 0.084 0.000 0.880 583 R HN 0.208 nan 8.270 nan 0.000 0.451 584 K N 0.730 121.280 120.400 0.250 0.000 2.318 584 K HA 0.378 4.698 4.320 -0.001 0.000 0.249 584 K C -2.556 174.008 176.600 -0.060 0.000 0.942 584 K CA -2.414 53.967 56.287 0.157 0.000 0.808 584 K CB 1.856 34.395 32.500 0.066 0.000 1.189 584 K HN -0.143 nan 8.250 nan 0.000 0.428 585 P HA 0.185 nan 4.420 nan 0.000 0.277 585 P C 0.193 177.278 177.300 -0.358 0.000 1.240 585 P CA -0.350 62.225 63.100 -0.876 0.000 0.798 585 P CB 0.327 31.389 31.700 -1.065 0.000 0.979 586 F N -0.341 119.372 119.950 -0.396 0.000 2.746 586 F HA 0.673 5.200 4.527 -0.001 0.000 0.297 586 F C 0.305 175.970 175.800 -0.225 0.000 1.113 586 F CA -0.335 57.517 58.000 -0.247 0.000 1.367 586 F CB 0.074 38.920 39.000 -0.257 0.000 1.111 586 F HN 0.419 nan 8.300 nan 0.000 0.590 587 A N 0.574 122.861 122.820 -0.889 0.000 2.586 587 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 587 A C -1.339 175.902 177.584 -0.572 0.000 1.086 587 A CA -0.450 51.194 52.037 -0.656 0.000 0.665 587 A CB 1.226 19.776 19.000 -0.749 0.000 1.279 587 A HN 0.470 nan 8.150 nan 0.000 0.423 588 E N -0.103 119.872 120.200 -0.375 0.000 2.412 588 E HA 0.687 5.036 4.350 -0.001 0.000 0.279 588 E C -0.104 176.376 176.600 -0.200 0.000 0.984 588 E CA -0.569 55.663 56.400 -0.279 0.000 0.788 588 E CB 1.560 31.137 29.700 -0.204 0.000 1.277 588 E HN 1.195 nan 8.360 nan 0.000 0.455 589 G N -0.152 108.559 108.800 -0.147 0.000 3.175 589 G HA2 0.535 4.494 3.960 -0.001 0.000 0.255 589 G HA3 0.535 4.494 3.960 -0.001 0.000 0.255 589 G C 0.574 175.447 174.900 -0.046 0.000 1.352 589 G CA -0.329 44.721 45.100 -0.084 0.000 1.037 589 G HN 0.608 nan 8.290 nan 0.000 0.556 590 A N -1.039 121.773 122.820 -0.013 0.000 1.883 590 A HA 0.041 4.360 4.320 -0.001 0.000 0.217 590 A C 2.183 179.780 177.584 0.022 0.000 1.186 590 A CA 1.650 53.690 52.037 0.006 0.000 0.624 590 A CB -0.480 18.532 19.000 0.019 0.000 0.822 590 A HN 0.398 nan 8.150 nan 0.000 0.444 591 L N -2.495 118.751 121.223 0.038 0.000 2.537 591 L HA 0.215 4.554 4.340 -0.001 0.000 0.224 591 L C 0.896 177.816 176.870 0.083 0.000 1.065 591 L CA -0.001 54.907 54.840 0.113 0.000 0.860 591 L CB 0.114 42.302 42.059 0.216 0.000 1.086 591 L HN 0.187 nan 8.230 nan 0.000 0.482 592 R N -0.085 120.389 120.500 -0.044 0.000 2.854 592 R HA 0.544 4.883 4.340 -0.001 0.000 0.271 592 R C -0.881 175.352 176.300 -0.112 0.000 0.994 592 R CA -0.685 55.347 56.100 -0.115 0.000 0.945 592 R CB 2.056 32.209 30.300 -0.245 0.000 1.194 592 R HN -0.067 nan 8.270 nan 0.000 0.476 593 E N 0.367 120.512 120.200 -0.090 0.000 2.227 593 E HA 0.559 4.908 4.350 -0.001 0.000 0.268 593 E C -1.201 175.264 176.600 -0.224 0.000 0.907 593 E CA -0.878 55.403 56.400 -0.198 0.000 0.786 593 E CB 2.314 31.908 29.700 -0.177 0.000 1.191 593 E HN 0.575 nan 8.360 nan 0.000 0.411 594 A N 2.697 125.205 122.820 -0.520 0.000 2.330 594 A HA 0.629 4.948 4.320 -0.001 0.000 0.327 594 A C -1.587 175.608 177.584 -0.648 0.000 1.155 594 A CA -0.425 51.306 52.037 -0.509 0.000 0.803 594 A CB 0.420 18.950 19.000 -0.783 0.000 1.208 594 A HN 0.586 nan 8.150 nan 0.000 0.477 595 Y N 1.378 121.623 120.300 -0.093 0.000 2.425 595 Y HA 0.359 4.908 4.550 -0.002 0.000 0.344 595 Y C 0.406 176.389 175.900 0.137 0.000 0.969 595 Y CA -0.675 57.464 58.100 0.065 0.000 1.052 595 Y CB 1.536 40.002 38.460 0.011 0.000 1.215 595 Y HN 0.653 nan 8.280 nan 0.000 0.451 596 H N 2.157 121.441 119.070 0.357 0.000 2.764 596 H HA 0.297 4.853 4.556 -0.001 0.000 0.341 596 H C -0.416 174.866 175.328 -0.078 0.000 1.072 596 H CA 0.328 56.390 56.048 0.023 0.000 1.444 596 H CB 0.986 30.675 29.762 -0.123 0.000 1.458 596 H HN 0.639 nan 8.280 nan 0.000 0.572 597 T N 2.189 116.639 114.554 -0.174 0.000 2.896 597 T HA 0.358 4.707 4.350 -0.001 0.000 0.297 597 T C -0.568 173.816 174.700 -0.527 0.000 1.108 597 T CA -0.680 61.140 62.100 -0.466 0.000 1.004 597 T CB 2.434 70.731 68.868 -0.951 0.000 1.159 597 T HN 0.345 nan 8.240 nan 0.000 0.499 598 V N 1.355 121.084 119.914 -0.308 0.000 2.656 598 V HA 0.745 4.864 4.120 -0.001 0.000 0.307 598 V C -0.122 176.060 176.094 0.148 0.000 1.051 598 V CA -0.560 61.699 62.300 -0.067 0.000 0.893 598 V CB 2.083 33.895 31.823 -0.018 0.000 0.999 598 V HN 0.986 nan 8.190 nan 0.000 0.426 599 S N 4.885 120.802 115.700 0.363 0.000 2.548 599 S HA 0.392 4.861 4.470 -0.001 0.000 0.277 599 S C 0.178 174.850 174.600 0.120 0.000 1.315 599 S CA -0.263 58.117 58.200 0.300 0.000 1.050 599 S CB 0.779 64.081 63.200 0.171 0.000 0.918 599 S HN 0.646 nan 8.310 nan 0.000 0.497 600 L N 4.689 125.960 121.223 0.080 0.000 2.818 600 L HA 0.512 4.851 4.340 -0.001 0.000 0.243 600 L C 0.907 177.788 176.870 0.017 0.000 1.185 600 L CA 0.740 55.603 54.840 0.039 0.000 0.988 600 L CB 0.100 42.178 42.059 0.032 0.000 1.292 600 L HN 0.991 nan 8.230 nan 0.000 0.519 601 G N -1.192 107.610 108.800 0.004 0.000 2.528 601 G HA2 0.125 4.085 3.960 -0.001 0.000 0.681 601 G HA3 0.125 4.085 3.960 -0.001 0.000 0.681 601 G C -1.435 173.434 174.900 -0.051 0.000 1.340 601 G CA -0.964 44.123 45.100 -0.022 0.000 0.855 601 G HN -0.197 nan 8.290 nan 0.000 0.649 602 V N 1.252 121.123 119.914 -0.072 0.000 2.547 602 V HA 0.966 5.085 4.120 -0.001 0.000 0.299 602 V C 1.074 177.134 176.094 -0.057 0.000 1.040 602 V CA 0.619 62.861 62.300 -0.096 0.000 0.913 602 V CB 1.427 33.164 31.823 -0.143 0.000 0.992 602 V HN 1.805 nan 8.190 nan 0.000 0.449 603 G N 1.844 110.616 108.800 -0.047 0.000 2.921 603 G HA2 0.688 4.647 3.960 -0.001 0.000 0.291 603 G HA3 0.688 4.647 3.960 -0.001 0.000 0.291 603 G C -0.349 174.540 174.900 -0.019 0.000 1.370 603 G CA 0.036 45.124 45.100 -0.020 0.000 0.847 603 G HN 0.783 nan 8.290 nan 0.000 0.532 604 T N -2.159 112.393 114.554 -0.004 0.000 2.847 604 T HA 0.383 4.732 4.350 -0.001 0.000 0.279 604 T C 0.530 175.246 174.700 0.026 0.000 0.984 604 T CA 0.425 62.521 62.100 -0.006 0.000 0.988 604 T CB 1.598 70.460 68.868 -0.010 0.000 1.040 604 T HN 0.527 nan 8.240 nan 0.000 0.528 605 D N -0.930 119.476 120.400 0.010 0.000 2.342 605 D HA -0.038 4.601 4.640 -0.001 0.000 0.221 605 D C 1.339 177.672 176.300 0.054 0.000 1.101 605 D CA -0.024 54.016 54.000 0.066 0.000 0.837 605 D CB -0.344 40.433 40.800 -0.039 0.000 0.938 605 D HN 0.920 nan 8.370 nan 0.000 0.508 606 E N 1.164 121.360 120.200 -0.007 0.000 2.118 606 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 606 E C 1.017 177.541 176.600 -0.127 0.000 0.992 606 E CA 1.067 57.436 56.400 -0.052 0.000 0.804 606 E CB -0.720 28.949 29.700 -0.053 0.000 0.741 606 E HN 0.310 nan 8.360 nan 0.000 0.458 607 N N -0.771 117.767 118.700 -0.269 0.000 2.515 607 N HA -0.024 4.716 4.740 -0.001 0.000 0.185 607 N C -0.548 174.542 175.510 -0.701 0.000 1.109 607 N CA 0.249 52.969 53.050 -0.549 0.000 0.903 607 N CB 0.172 38.175 38.487 -0.806 0.000 0.969 607 N HN 0.218 nan 8.380 nan 0.000 0.450 608 Y N 0.774 121.058 120.300 -0.027 0.000 2.837 608 Y HA 0.345 4.894 4.550 -0.001 0.000 0.356 608 Y C -2.184 173.706 175.900 -0.016 0.000 1.035 608 Y CA -2.308 55.780 58.100 -0.020 0.000 1.165 608 Y CB 0.373 38.816 38.460 -0.029 0.000 1.147 608 Y HN -0.036 nan 8.280 nan 0.000 0.628 609 P HA 0.130 nan 4.420 nan 0.000 0.272 609 P C -0.035 177.308 177.300 0.072 0.000 1.240 609 P CA -0.267 62.863 63.100 0.049 0.000 0.791 609 P CB 1.839 33.551 31.700 0.020 0.000 0.978 610 L N -1.104 120.156 121.223 0.062 0.000 2.586 610 L HA -0.041 4.298 4.340 -0.001 0.000 0.690 610 L C -0.164 176.769 176.870 0.106 0.000 1.053 610 L CA 0.509 55.392 54.840 0.073 0.000 1.383 610 L CB -1.506 40.592 42.059 0.066 0.000 2.057 610 L HN 1.058 nan 8.230 nan 0.000 0.951 616 L N 0.659 121.895 121.223 0.023 0.000 1.935 616 L HA -0.033 4.306 4.340 -0.001 0.000 0.474 616 L C -1.637 175.226 176.870 -0.011 0.000 1.002 616 L CA 0.442 55.287 54.840 0.010 0.000 1.232 616 L CB -0.405 41.660 42.059 0.009 0.000 1.316 616 L HN 0.632 nan 8.230 nan 0.000 0.686 617 F N 7.526 127.321 119.950 -0.260 0.000 2.539 617 F HA 0.789 5.316 4.527 -0.000 0.000 0.318 617 F C -2.205 173.049 175.800 -0.910 0.000 1.135 617 F CA -1.970 55.743 58.000 -0.479 0.000 0.915 617 F CB 1.677 40.408 39.000 -0.449 0.000 1.176 617 F HN 0.350 nan 8.300 nan 0.000 0.440 618 P HA 0.192 nan 4.420 nan 0.000 0.272 618 P C -2.626 174.265 177.300 -0.683 0.000 1.223 618 P CA -0.952 61.136 63.100 -1.685 0.000 0.784 618 P CB 0.002 30.887 31.700 -1.360 0.000 0.923 619 P HA 0.004 nan 4.420 nan 0.000 0.269 619 P C 0.875 178.124 177.300 -0.084 0.000 1.215 619 P CA -0.106 62.899 63.100 -0.159 0.000 0.780 619 P CB 0.605 32.255 31.700 -0.083 0.000 0.898 620 I N 2.089 122.647 120.570 -0.018 0.000 2.335 620 I HA -0.254 3.915 4.170 -0.001 0.000 0.251 620 I C 2.030 178.173 176.117 0.043 0.000 1.129 620 I CA 1.627 62.944 61.300 0.028 0.000 1.402 620 I CB -0.772 37.248 38.000 0.033 0.000 1.069 620 I HN 0.431 nan 8.210 nan 0.000 0.424 621 E N -0.344 119.874 120.200 0.030 0.000 2.418 621 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 621 E C 1.524 178.164 176.600 0.067 0.000 1.026 621 E CA 0.834 57.260 56.400 0.043 0.000 0.862 621 E CB -0.443 29.276 29.700 0.032 0.000 0.799 621 E HN 0.436 nan 8.360 nan 0.000 0.518 622 M N 0.820 120.465 119.600 0.076 0.000 2.431 622 M HA 0.334 4.813 4.480 -0.001 0.000 0.237 622 M C 0.362 176.818 176.300 0.260 0.000 1.130 622 M CA 0.033 55.427 55.300 0.156 0.000 1.002 622 M CB 0.117 32.797 32.600 0.134 0.000 1.524 622 M HN -0.000 nan 8.290 nan 0.000 0.482 623 I N -0.214 120.479 120.570 0.204 0.000 2.378 623 I HA 0.178 4.347 4.170 -0.001 0.000 0.291 623 I C 0.525 176.746 176.117 0.173 0.000 0.992 623 I CA -0.644 60.816 61.300 0.267 0.000 1.154 623 I CB 1.911 40.074 38.000 0.272 0.000 1.315 623 I HN -0.091 nan 8.210 nan 0.000 0.448 624 S N 7.571 123.371 115.700 0.167 0.000 2.531 624 S HA 0.239 4.708 4.470 -0.001 0.000 0.279 624 S C -1.111 173.537 174.600 0.079 0.000 1.305 624 S CA -1.070 57.188 58.200 0.097 0.000 1.058 624 S CB 0.694 63.938 63.200 0.073 0.000 0.899 624 S HN 0.493 nan 8.310 nan 0.000 0.493 625 P HA 0.172 nan 4.420 nan 0.000 0.237 625 P C -0.188 177.129 177.300 0.027 0.000 1.178 625 P CA 0.576 63.700 63.100 0.039 0.000 0.766 625 P CB 0.025 31.743 31.700 0.031 0.000 0.876 626 I N 0.202 120.789 120.570 0.028 0.000 2.433 626 I HA 0.155 4.325 4.170 -0.001 0.000 0.292 626 I C 0.720 176.851 176.117 0.023 0.000 1.001 626 I CA -0.433 60.878 61.300 0.019 0.000 1.119 626 I CB 2.147 40.155 38.000 0.013 0.000 1.289 626 I HN -0.220 nan 8.210 nan 0.000 0.438 627 S N 2.759 118.469 115.700 0.017 0.000 2.819 627 S HA 0.167 4.636 4.470 -0.001 0.000 0.249 627 S C 1.158 175.768 174.600 0.017 0.000 1.030 627 S CA -0.512 57.702 58.200 0.023 0.000 1.052 627 S CB 0.195 63.404 63.200 0.015 0.000 1.017 627 S HN 0.575 nan 8.310 nan 0.000 0.576 628 K N 2.686 123.093 120.400 0.011 0.000 2.063 628 K HA 0.073 4.392 4.320 -0.001 0.000 0.208 628 K C 0.599 177.206 176.600 0.011 0.000 1.048 628 K CA 1.050 57.341 56.287 0.007 0.000 0.928 628 K CB -0.086 32.416 32.500 0.004 0.000 0.713 628 K HN 0.439 nan 8.250 nan 0.000 0.442 629 N N 1.379 120.087 118.700 0.014 0.000 2.437 629 N HA 0.065 4.804 4.740 -0.001 0.000 0.259 629 N C -1.638 173.891 175.510 0.031 0.000 0.983 629 N CA -0.167 52.893 53.050 0.017 0.000 0.937 629 N CB 0.427 38.918 38.487 0.007 0.000 1.122 629 N HN 0.379 nan 8.380 nan 0.000 0.499 630 N N 1.612 120.339 118.700 0.046 0.000 2.961 630 N HA 0.122 4.862 4.740 -0.001 0.000 0.245 630 N C -0.237 175.340 175.510 0.111 0.000 1.404 630 N CA -0.458 52.643 53.050 0.086 0.000 0.880 630 N CB 1.090 39.638 38.487 0.101 0.000 1.461 630 N HN 0.190 nan 8.380 nan 0.000 0.510 631 E N 0.536 120.852 120.200 0.194 0.000 2.170 631 E HA 0.035 4.384 4.350 -0.001 0.000 0.191 631 E C 1.800 178.556 176.600 0.260 0.000 0.981 631 E CA 0.982 57.528 56.400 0.243 0.000 0.830 631 E CB -0.221 29.666 29.700 0.311 0.000 0.775 631 E HN 0.688 nan 8.360 nan 0.000 0.470 632 A N 1.335 124.299 122.820 0.240 0.000 1.908 632 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 632 A C 2.234 179.725 177.584 -0.155 0.000 1.181 632 A CA 1.516 53.464 52.037 -0.149 0.000 0.627 632 A CB -0.539 18.255 19.000 -0.344 0.000 0.818 632 A HN 0.167 nan 8.150 nan 0.000 0.445 633 M N -0.194 119.372 119.600 -0.057 0.000 2.374 633 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 633 M C 2.133 178.408 176.300 -0.041 0.000 1.067 633 M CA 1.749 57.013 55.300 -0.060 0.000 1.103 633 M CB -0.368 32.214 32.600 -0.030 0.000 1.402 633 M HN 0.757 nan 8.290 nan 0.000 0.444 634 T N -2.966 111.582 114.554 -0.010 0.000 3.004 634 T HA 0.022 4.371 4.350 -0.001 0.000 0.243 634 T C 1.680 176.380 174.700 0.001 0.000 1.020 634 T CA 0.231 62.333 62.100 0.004 0.000 1.145 634 T CB -0.261 68.624 68.868 0.029 0.000 0.876 634 T HN 0.352 nan 8.240 nan 0.000 0.449 635 Q N 0.709 120.523 119.800 0.024 0.000 2.369 635 Q HA 0.246 4.585 4.340 -0.001 0.000 0.206 635 Q C 1.176 177.123 176.000 -0.090 0.000 0.963 635 Q CA 0.701 56.531 55.803 0.046 0.000 0.894 635 Q CB -0.087 28.790 28.738 0.232 0.000 0.965 635 Q HN 0.502 nan 8.270 nan 0.000 0.475 636 L N 1.447 122.529 121.223 -0.235 0.000 3.202 636 L HA 0.202 4.542 4.340 -0.001 0.000 0.278 636 L C -0.032 176.712 176.870 -0.210 0.000 1.268 636 L CA -0.457 54.162 54.840 -0.368 0.000 1.034 636 L CB 0.338 41.957 42.059 -0.734 0.000 1.407 636 L HN 0.042 nan 8.230 nan 0.000 0.581 637 K N -0.421 119.915 120.400 -0.107 0.000 2.380 637 K HA 0.028 4.347 4.320 -0.001 0.000 0.267 637 K C 0.307 176.891 176.600 -0.025 0.000 0.990 637 K CA -0.604 55.647 56.287 -0.061 0.000 0.946 637 K CB 0.494 32.975 32.500 -0.031 0.000 0.937 637 K HN -0.099 nan 8.250 nan 0.000 0.491 638 N N 0.722 119.413 118.700 -0.015 0.000 2.131 638 N HA -0.102 4.638 4.740 -0.001 0.000 0.276 638 N C 0.954 176.477 175.510 0.022 0.000 1.295 638 N CA 1.993 55.047 53.050 0.007 0.000 0.818 638 N CB -0.136 38.352 38.487 0.002 0.000 1.049 638 N HN 0.882 nan 8.380 nan 0.000 0.484 639 G N 1.564 110.389 108.800 0.041 0.000 2.234 639 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.235 639 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.235 639 G C 0.246 175.185 174.900 0.066 0.000 0.997 639 G CA 0.343 45.469 45.100 0.042 0.000 0.623 639 G HN 0.751 nan 8.290 nan 0.000 0.514 640 T N 2.625 117.235 114.554 0.093 0.000 2.888 640 T HA 0.413 4.763 4.350 -0.001 0.000 0.301 640 T C 0.499 175.339 174.700 0.232 0.000 1.001 640 T CA 0.395 62.577 62.100 0.135 0.000 1.147 640 T CB 0.935 69.870 68.868 0.111 0.000 0.931 640 T HN 0.377 nan 8.240 nan 0.000 0.541 641 K N 3.266 123.766 120.400 0.167 0.000 2.234 641 K HA 0.540 4.859 4.320 -0.001 0.000 0.282 641 K C -0.262 176.499 176.600 0.267 0.000 1.039 641 K CA -0.394 55.971 56.287 0.130 0.000 0.928 641 K CB 0.641 33.158 32.500 0.028 0.000 1.039 641 K HN 0.637 nan 8.250 nan 0.000 0.470 642 F N -1.419 118.589 119.950 0.097 0.000 2.950 642 F HA 0.686 5.212 4.527 -0.002 0.000 0.327 642 F C -1.316 174.600 175.800 0.193 0.000 1.197 642 F CA -1.351 56.733 58.000 0.140 0.000 0.954 642 F CB 0.788 39.861 39.000 0.121 0.000 1.442 642 F HN 0.064 nan 8.300 nan 0.000 0.509 643 V N 2.008 122.157 119.914 0.391 0.000 2.656 643 V HA 0.556 4.675 4.120 -0.001 0.000 0.307 643 V C -1.056 175.241 176.094 0.339 0.000 1.051 643 V CA -0.705 61.770 62.300 0.293 0.000 0.893 643 V CB 1.775 33.808 31.823 0.350 0.000 0.999 643 V HN 0.829 nan 8.190 nan 0.000 0.426 644 L N 4.797 126.158 121.223 0.231 0.000 2.346 644 L HA 0.682 5.022 4.340 -0.001 0.000 0.276 644 L C -0.590 176.417 176.870 0.227 0.000 1.006 644 L CA -0.339 54.639 54.840 0.231 0.000 0.817 644 L CB 1.543 43.675 42.059 0.123 0.000 1.272 644 L HN 0.597 nan 8.230 nan 0.000 0.421 645 K N 5.940 126.444 120.400 0.174 0.000 2.324 645 K HA 0.622 4.941 4.320 -0.001 0.000 0.253 645 K C -1.522 175.132 176.600 0.091 0.000 0.932 645 K CA -0.576 55.782 56.287 0.119 0.000 0.799 645 K CB 2.398 34.917 32.500 0.032 0.000 1.154 645 K HN 0.510 nan 8.250 nan 0.000 0.425 646 L N 2.754 124.045 121.223 0.112 0.000 2.362 646 L HA 0.454 4.793 4.340 -0.001 0.000 0.271 646 L C -0.613 176.289 176.870 0.054 0.000 1.002 646 L CA -1.189 53.722 54.840 0.117 0.000 0.818 646 L CB 1.156 43.301 42.059 0.143 0.000 1.298 646 L HN 0.526 nan 8.230 nan 0.000 0.420 647 Y N 2.084 122.463 120.300 0.131 0.000 2.610 647 Y HA 0.010 4.560 4.550 -0.001 0.000 0.332 647 Y C 0.750 176.686 175.900 0.060 0.000 1.201 647 Y CA 0.129 58.264 58.100 0.058 0.000 1.465 647 Y CB 0.519 38.987 38.460 0.014 0.000 1.283 647 Y HN 0.393 nan 8.280 nan 0.000 0.563 648 K N 2.821 123.348 120.400 0.212 0.000 2.319 648 K HA 0.027 4.346 4.320 -0.001 0.000 0.265 648 K C 0.227 176.895 176.600 0.113 0.000 1.000 648 K CA -0.602 55.761 56.287 0.127 0.000 0.943 648 K CB 0.588 33.134 32.500 0.077 0.000 0.950 648 K HN 0.447 nan 8.250 nan 0.000 0.485 653 Q N -0.428 119.335 119.800 -0.063 0.000 2.226 653 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 653 Q C 1.532 177.473 176.000 -0.099 0.000 0.975 653 Q CA 1.988 57.753 55.803 -0.063 0.000 0.866 653 Q CB 0.043 28.753 28.738 -0.048 0.000 0.915 653 Q HN 0.479 nan 8.270 nan 0.000 0.440 654 Q N -0.931 118.778 119.800 -0.151 0.000 2.425 654 Q HA 0.158 4.498 4.340 -0.001 0.000 0.204 654 Q C -0.017 175.820 176.000 -0.271 0.000 0.933 654 Q CA 0.232 55.922 55.803 -0.189 0.000 0.939 654 Q CB 0.617 29.237 28.738 -0.196 0.000 1.044 654 Q HN 0.161 nan 8.270 nan 0.000 0.513 655 A N 1.931 124.565 122.820 -0.311 0.000 2.910 655 A HA 0.334 4.654 4.320 -0.001 0.000 0.316 655 A C 0.332 177.846 177.584 -0.116 0.000 1.493 655 A CA -0.543 51.253 52.037 -0.401 0.000 1.150 655 A CB -0.172 18.475 19.000 -0.588 0.000 1.159 655 A HN 0.240 nan 8.150 nan 0.000 0.526 656 S N 1.322 116.955 115.700 -0.112 0.000 2.608 656 S HA 0.200 4.670 4.470 -0.001 0.000 0.261 656 S C 1.322 175.996 174.600 0.123 0.000 1.314 656 S CA -0.012 58.173 58.200 -0.025 0.000 0.992 656 S CB 0.706 63.841 63.200 -0.107 0.000 0.935 656 S HN 0.755 nan 8.310 nan 0.000 0.564 657 R N 0.612 121.177 120.500 0.108 0.000 2.091 657 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 657 R C 1.753 178.192 176.300 0.232 0.000 1.136 657 R CA 2.046 58.274 56.100 0.212 0.000 0.959 657 R CB -0.577 29.765 30.300 0.070 0.000 0.856 657 R HN 0.814 nan 8.270 nan 0.000 0.437 658 E N 0.637 120.739 120.200 -0.164 0.000 2.153 658 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 658 E C 1.721 178.322 176.600 0.000 0.000 0.988 658 E CA 0.970 57.147 56.400 -0.371 0.000 0.811 658 E CB -0.239 28.997 29.700 -0.773 0.000 0.746 658 E HN 0.228 nan 8.360 nan 0.000 0.466 659 L N -0.326 120.883 121.223 -0.024 0.000 2.046 659 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 659 L C 1.649 178.520 176.870 0.002 0.000 1.077 659 L CA 1.756 56.553 54.840 -0.071 0.000 0.747 659 L CB -0.511 41.401 42.059 -0.244 0.000 0.896 659 L HN 0.168 nan 8.230 nan 0.000 0.432 660 Y N -1.481 118.887 120.300 0.113 0.000 2.181 660 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 660 Y C 2.234 178.107 175.900 -0.044 0.000 1.146 660 Y CA 2.055 60.179 58.100 0.039 0.000 1.164 660 Y CB -0.711 37.698 38.460 -0.086 0.000 0.982 660 Y HN 0.118 nan 8.280 nan 0.000 0.515 661 F N -0.123 119.913 119.950 0.144 0.000 2.186 661 F HA -0.163 4.362 4.527 -0.002 0.000 0.299 661 F C 2.443 178.358 175.800 0.192 0.000 1.090 661 F CA 1.597 59.632 58.000 0.058 0.000 1.307 661 F CB -0.485 38.410 39.000 -0.176 0.000 1.019 661 F HN 0.060 nan 8.300 nan 0.000 0.489 662 E N 0.432 120.794 120.200 0.270 0.000 2.077 662 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 662 E C 1.710 178.365 176.600 0.092 0.000 0.989 662 E CA 1.608 58.075 56.400 0.111 0.000 0.800 662 E CB -0.039 29.675 29.700 0.023 0.000 0.746 662 E HN 0.281 nan 8.360 nan 0.000 0.452 663 D N -0.164 120.302 120.400 0.109 0.000 2.097 663 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 663 D C 2.046 178.413 176.300 0.112 0.000 0.989 663 D CA 0.992 55.052 54.000 0.100 0.000 0.827 663 D CB -0.257 40.593 40.800 0.083 0.000 0.966 663 D HN 0.104 nan 8.370 nan 0.000 0.456 664 V N 0.979 120.988 119.914 0.158 0.000 2.358 664 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 664 V C 2.466 178.630 176.094 0.116 0.000 1.047 664 V CA 1.530 63.933 62.300 0.171 0.000 1.035 664 V CB -0.400 31.597 31.823 0.291 0.000 0.658 664 V HN 0.173 nan 8.190 nan 0.000 0.452 665 K N -0.132 120.327 120.400 0.098 0.000 2.063 665 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 665 K C 2.256 178.857 176.600 0.002 0.000 1.048 665 K CA 2.164 58.364 56.287 -0.144 0.000 0.928 665 K CB -0.230 32.047 32.500 -0.371 0.000 0.713 665 K HN 0.439 nan 8.250 nan 0.000 0.442 666 M N 0.839 120.481 119.600 0.069 0.000 2.080 666 M HA -0.283 4.197 4.480 -0.001 0.000 0.260 666 M C 2.291 178.644 176.300 0.088 0.000 1.068 666 M CA 1.955 57.362 55.300 0.179 0.000 1.109 666 M CB -0.108 32.627 32.600 0.226 0.000 1.342 666 M HN 0.249 nan 8.290 nan 0.000 0.405 667 Q N -0.298 119.525 119.800 0.040 0.000 2.119 667 Q HA -0.172 4.167 4.340 -0.001 0.000 0.201 667 Q C 1.885 177.869 176.000 -0.027 0.000 0.972 667 Q CA 1.740 57.528 55.803 -0.024 0.000 0.847 667 Q CB 0.048 28.793 28.738 0.013 0.000 0.903 667 Q HN 0.501 nan 8.270 nan 0.000 0.433 668 M N -0.584 119.032 119.600 0.026 0.000 2.175 668 M HA -0.112 4.367 4.480 -0.001 0.000 0.264 668 M C 2.133 178.487 176.300 0.091 0.000 1.063 668 M CA 0.902 56.235 55.300 0.056 0.000 1.119 668 M CB -0.756 31.926 32.600 0.137 0.000 1.377 668 M HN 0.135 nan 8.290 nan 0.000 0.415 669 V N -0.334 119.660 119.914 0.134 0.000 2.407 669 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 669 V C 2.529 178.747 176.094 0.207 0.000 1.055 669 V CA 1.545 63.964 62.300 0.197 0.000 1.049 669 V CB -0.739 31.271 31.823 0.313 0.000 0.662 669 V HN 0.492 nan 8.190 nan 0.000 0.455 670 C N -0.576 118.748 119.300 0.040 0.000 2.440 670 C HA -0.104 4.355 4.460 -0.001 0.000 0.278 670 C C 2.848 177.800 174.990 -0.064 0.000 1.295 670 C CA 0.646 59.567 59.018 -0.162 0.000 1.738 670 C CB -1.184 26.067 27.740 -0.815 0.000 1.987 670 C HN 0.496 nan 8.230 nan 0.000 0.492 671 R N 0.920 121.430 120.500 0.016 0.000 2.091 671 R HA -0.143 4.197 4.340 -0.001 0.000 0.238 671 R C 1.717 178.141 176.300 0.206 0.000 1.136 671 R CA 1.760 57.985 56.100 0.208 0.000 0.959 671 R CB -0.350 30.027 30.300 0.127 0.000 0.856 671 R HN 0.526 nan 8.270 nan 0.000 0.437 672 D N -0.726 119.752 120.400 0.129 0.000 2.117 672 D HA -0.185 4.454 4.640 -0.001 0.000 0.197 672 D C 1.571 177.924 176.300 0.087 0.000 0.987 672 D CA 1.036 55.064 54.000 0.047 0.000 0.829 672 D CB -0.239 40.525 40.800 -0.060 0.000 0.961 672 D HN 0.287 nan 8.370 nan 0.000 0.460 673 W N 1.307 122.749 121.300 0.236 0.000 2.388 673 W HA 0.001 4.660 4.660 -0.002 0.000 0.294 673 W C 2.535 179.400 176.519 0.577 0.000 1.212 673 W CA 1.234 58.817 57.345 0.396 0.000 1.271 673 W CB -0.504 29.183 29.460 0.377 0.000 1.126 673 W HN 0.010 nan 8.180 nan 0.000 0.535 674 G N 0.366 109.585 108.800 0.699 0.000 2.446 674 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 674 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 674 G C 1.424 176.536 174.900 0.353 0.000 1.168 674 G CA 1.384 46.752 45.100 0.446 0.000 0.771 674 G HN 0.147 nan 8.290 nan 0.000 0.551 675 N N 0.548 119.408 118.700 0.266 0.000 2.120 675 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 675 N C 1.967 177.581 175.510 0.173 0.000 1.024 675 N CA 1.206 54.356 53.050 0.167 0.000 0.852 675 N CB -0.323 38.223 38.487 0.098 0.000 1.003 675 N HN 0.438 nan 8.380 nan 0.000 0.424 676 K N -0.020 120.518 120.400 0.231 0.000 2.057 676 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 676 K C 2.006 178.783 176.600 0.294 0.000 1.050 676 K CA 0.768 57.204 56.287 0.248 0.000 0.935 676 K CB -0.254 32.383 32.500 0.229 0.000 0.715 676 K HN 0.060 nan 8.250 nan 0.000 0.439 677 F N 2.377 122.406 119.950 0.131 0.000 2.126 677 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 677 F C 1.674 177.363 175.800 -0.184 0.000 1.096 677 F CA 1.677 59.460 58.000 -0.362 0.000 1.255 677 F CB -0.286 38.676 39.000 -0.063 0.000 0.997 677 F HN 0.140 nan 8.300 nan 0.000 0.479 678 N N 0.298 119.035 118.700 0.062 0.000 2.289 678 N HA -0.190 4.549 4.740 -0.001 0.000 0.184 678 N C 1.854 177.309 175.510 -0.092 0.000 1.016 678 N CA 0.928 53.954 53.050 -0.040 0.000 0.872 678 N CB -0.652 37.870 38.487 0.059 0.000 0.973 678 N HN 0.459 nan 8.380 nan 0.000 0.433 679 Q N 0.978 120.751 119.800 -0.044 0.000 2.291 679 Q HA -0.057 4.282 4.340 -0.001 0.000 0.205 679 Q C 0.633 176.594 176.000 -0.066 0.000 0.970 679 Q CA 0.881 56.666 55.803 -0.030 0.000 0.876 679 Q CB 0.193 28.942 28.738 0.019 0.000 0.935 679 Q HN 0.162 nan 8.270 nan 0.000 0.455 680 K N 0.877 121.187 120.400 -0.149 0.000 2.525 680 K HA -0.011 4.308 4.320 -0.001 0.000 0.192 680 K C 0.054 176.543 176.600 -0.186 0.000 1.029 680 K CA 0.076 56.264 56.287 -0.164 0.000 1.029 680 K CB 0.270 32.618 32.500 -0.253 0.000 0.814 680 K HN 0.058 nan 8.250 nan 0.000 0.503 681 K N 0.685 120.974 120.400 -0.185 0.000 3.393 681 K HA -0.123 4.196 4.320 -0.001 0.000 0.272 681 K C -2.425 174.067 176.600 -0.180 0.000 1.004 681 K CA 0.301 56.501 56.287 -0.145 0.000 0.764 681 K CB -2.002 30.448 32.500 -0.084 0.000 1.373 681 K HN 0.320 nan 8.250 nan 0.000 0.458 682 P HA 0.129 nan 4.420 nan 0.000 0.274 682 P C -1.441 175.799 177.300 -0.099 0.000 1.246 682 P CA -1.099 61.846 63.100 -0.259 0.000 0.795 682 P CB 0.364 31.755 31.700 -0.516 0.000 1.006 683 P HA -0.059 nan 4.420 nan 0.000 0.217 683 P C 0.044 177.351 177.300 0.012 0.000 1.150 683 P CA 1.663 64.761 63.100 -0.004 0.000 0.832 683 P CB 0.294 32.005 31.700 0.018 0.000 0.787 684 K N 0.265 120.694 120.400 0.049 0.000 2.450 684 K HA 0.316 4.635 4.320 -0.001 0.000 0.257 684 K C -0.089 176.577 176.600 0.110 0.000 0.953 684 K CA -0.604 55.719 56.287 0.060 0.000 0.844 684 K CB 2.123 34.664 32.500 0.068 0.000 1.103 684 K HN -0.084 nan 8.250 nan 0.000 0.429 685 K N 2.869 123.302 120.400 0.055 0.000 2.202 685 K HA 0.305 4.624 4.320 -0.001 0.000 0.264 685 K C 0.393 177.018 176.600 0.042 0.000 1.010 685 K CA -0.504 55.830 56.287 0.078 0.000 0.940 685 K CB 0.572 33.083 32.500 0.018 0.000 0.983 685 K HN 0.476 nan 8.250 nan 0.000 0.475 686 I N -1.582 119.015 120.570 0.045 0.000 3.067 686 I HA 0.573 4.743 4.170 -0.001 0.000 0.312 686 I C -0.936 175.074 176.117 -0.178 0.000 1.073 686 I CA -0.860 60.357 61.300 -0.139 0.000 1.016 686 I CB 1.888 39.757 38.000 -0.218 0.000 1.227 686 I HN 0.796 nan 8.210 nan 0.000 0.456 687 E N 1.661 121.661 120.200 -0.334 0.000 2.354 687 E HA 0.521 4.870 4.350 -0.001 0.000 0.283 687 E C -2.197 174.197 176.600 -0.343 0.000 0.938 687 E CA -0.491 55.780 56.400 -0.215 0.000 0.777 687 E CB 2.150 31.770 29.700 -0.134 0.000 1.222 687 E HN 0.483 nan 8.360 nan 0.000 0.423 688 F N 2.788 122.737 119.950 -0.003 0.000 2.422 688 F HA 0.401 4.928 4.527 -0.001 0.000 0.333 688 F C 0.431 176.236 175.800 0.008 0.000 1.095 688 F CA -0.688 57.330 58.000 0.030 0.000 1.038 688 F CB 1.021 40.052 39.000 0.052 0.000 1.156 688 F HN 0.312 nan 8.300 nan 0.000 0.483 689 L N 3.885 125.228 121.223 0.200 0.000 2.483 689 L HA 0.056 4.395 4.340 -0.001 0.000 0.276 689 L C 0.513 177.409 176.870 0.043 0.000 1.213 689 L CA -0.383 54.526 54.840 0.115 0.000 0.843 689 L CB 0.226 42.370 42.059 0.142 0.000 1.107 689 L HN 0.463 nan 8.230 nan 0.000 0.487 690 M N 1.604 121.152 119.600 -0.087 0.000 2.252 690 M HA 0.029 4.508 4.480 -0.001 0.000 0.321 690 M C 0.209 176.245 176.300 -0.440 0.000 1.070 690 M CA 0.826 55.883 55.300 -0.405 0.000 1.143 690 M CB 0.641 32.781 32.600 -0.767 0.000 1.498 690 M HN 0.630 nan 8.290 nan 0.000 0.445 691 S N 1.859 117.223 115.700 -0.560 0.000 2.569 691 S HA 0.792 5.261 4.470 -0.001 0.000 0.280 691 S C -1.970 172.412 174.600 -0.363 0.000 1.111 691 S CA -0.673 57.372 58.200 -0.259 0.000 0.887 691 S CB 1.302 64.497 63.200 -0.008 0.000 1.095 691 S HN 0.644 nan 8.310 nan 0.000 0.476 692 W N 1.881 123.278 121.300 0.160 0.000 3.033 692 W HA 0.506 5.165 4.660 -0.002 0.000 0.336 692 W C -1.215 175.402 176.519 0.163 0.000 1.173 692 W CA -0.779 56.685 57.345 0.197 0.000 1.185 692 W CB 1.631 31.174 29.460 0.138 0.000 1.425 692 W HN 0.400 nan 8.180 nan 0.000 0.536 693 V N 2.577 122.724 119.914 0.388 0.000 2.509 693 V HA 0.370 4.489 4.120 -0.001 0.000 0.284 693 V C -0.052 176.176 176.094 0.223 0.000 1.047 693 V CA -0.568 61.795 62.300 0.104 0.000 0.952 693 V CB 1.245 32.766 31.823 -0.503 0.000 0.988 693 V HN 0.249 nan 8.190 nan 0.000 0.469 694 V N 4.412 124.396 119.914 0.118 0.000 2.540 694 V HA 0.389 4.508 4.120 -0.001 0.000 0.302 694 V C -0.188 175.925 176.094 0.031 0.000 1.035 694 V CA -0.764 61.600 62.300 0.107 0.000 0.873 694 V CB 1.961 33.836 31.823 0.085 0.000 0.992 694 V HN 0.922 nan 8.190 nan 0.000 0.428 695 E N 4.874 125.117 120.200 0.072 0.000 2.115 695 E HA 0.386 4.735 4.350 -0.001 0.000 0.282 695 E C -0.845 175.740 176.600 -0.025 0.000 0.987 695 E CA -0.448 55.965 56.400 0.022 0.000 0.797 695 E CB 1.640 31.407 29.700 0.112 0.000 1.086 695 E HN 0.517 nan 8.360 nan 0.000 0.397 696 L N 5.580 126.774 121.223 -0.047 0.000 2.399 696 L HA 0.170 4.509 4.340 -0.001 0.000 0.257 696 L C 1.532 178.371 176.870 -0.051 0.000 1.236 696 L CA -0.070 54.739 54.840 -0.051 0.000 1.144 696 L CB -0.436 41.591 42.059 -0.054 0.000 1.379 696 L HN 0.653 nan 8.230 nan 0.000 0.414 697 I N -3.275 117.254 120.570 -0.068 0.000 3.001 697 I HA -0.084 4.085 4.170 -0.001 0.000 0.268 697 I C 0.880 176.971 176.117 -0.042 0.000 1.267 697 I CA 0.859 62.122 61.300 -0.062 0.000 1.472 697 I CB -0.079 37.851 38.000 -0.116 0.000 1.089 697 I HN 0.363 nan 8.210 nan 0.000 0.468 698 D N 1.536 121.911 120.400 -0.042 0.000 2.347 698 D HA 0.070 4.710 4.640 -0.001 0.000 0.213 698 D C 0.732 177.022 176.300 -0.016 0.000 0.985 698 D CA 0.485 54.472 54.000 -0.022 0.000 0.879 698 D CB 0.115 40.903 40.800 -0.020 0.000 0.919 698 D HN 0.437 nan 8.370 nan 0.000 0.526 699 R N 0.735 121.221 120.500 -0.023 0.000 2.410 699 R HA 0.355 4.695 4.340 -0.001 0.000 0.288 699 R C 0.505 176.798 176.300 -0.012 0.000 1.051 699 R CA -0.370 55.718 56.100 -0.019 0.000 1.021 699 R CB 1.224 31.507 30.300 -0.029 0.000 1.032 699 R HN -0.004 nan 8.270 nan 0.000 0.481 700 S N 2.346 118.042 115.700 -0.007 0.000 2.579 700 S HA 0.140 4.609 4.470 -0.001 0.000 0.275 700 S C -1.842 172.756 174.600 -0.003 0.000 1.345 700 S CA -1.089 57.110 58.200 -0.002 0.000 1.031 700 S CB 0.582 63.782 63.200 0.000 0.000 0.892 700 S HN 0.490 nan 8.310 nan 0.000 0.529 701 P HA 0.174 nan 4.420 nan 0.000 0.220 701 P C -0.255 177.048 177.300 0.004 0.000 1.806 701 P CA -0.288 62.813 63.100 0.001 0.000 0.976 701 P CB -0.257 31.445 31.700 0.004 0.000 1.952 702 S N 0.922 116.624 115.700 0.004 0.000 3.988 702 S HA 0.165 4.635 4.470 -0.001 0.000 0.180 702 S C 0.742 175.348 174.600 0.010 0.000 1.242 702 S CA 0.253 58.457 58.200 0.006 0.000 0.947 702 S CB -1.018 62.186 63.200 0.006 0.000 1.519 702 S HN 0.489 nan 8.310 nan 0.000 0.439 703 S N 2.041 117.747 115.700 0.010 0.000 4.084 703 S HA 0.290 4.759 4.470 -0.001 0.000 0.204 703 S C 0.765 175.370 174.600 0.007 0.000 1.203 703 S CA -0.614 57.593 58.200 0.011 0.000 1.278 703 S CB 0.025 63.235 63.200 0.017 0.000 1.884 703 S HN 0.416 nan 8.310 nan 0.000 0.706 704 N N 1.531 120.235 118.700 0.006 0.000 2.412 704 N HA 0.181 4.920 4.740 -0.001 0.000 0.184 704 N C 0.966 176.478 175.510 0.003 0.000 1.101 704 N CA 1.092 54.144 53.050 0.003 0.000 0.881 704 N CB 0.487 38.974 38.487 -0.000 0.000 0.969 704 N HN 0.987 nan 8.380 nan 0.000 0.459 705 G N 0.092 108.895 108.800 0.005 0.000 2.227 705 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.168 705 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.168 705 G C -0.332 174.572 174.900 0.007 0.000 1.006 705 G CA -0.527 44.576 45.100 0.005 0.000 0.684 705 G HN 0.209 nan 8.290 nan 0.000 0.489 706 Q N 1.141 120.946 119.800 0.008 0.000 2.314 706 Q HA 0.387 4.726 4.340 -0.001 0.000 0.258 706 Q C -2.213 173.790 176.000 0.005 0.000 0.954 706 Q CA -1.439 54.370 55.803 0.010 0.000 0.890 706 Q CB 1.095 29.843 28.738 0.017 0.000 1.210 706 Q HN 0.229 nan 8.270 nan 0.000 0.410 707 P HA 0.005 nan 4.420 nan 0.000 0.268 707 P C -0.362 176.917 177.300 -0.035 0.000 1.208 707 P CA -0.067 63.027 63.100 -0.010 0.000 0.777 707 P CB 0.486 32.185 31.700 -0.001 0.000 0.875 708 I N 2.773 123.316 120.570 -0.045 0.000 2.396 708 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 708 I C 0.353 176.387 176.117 -0.139 0.000 1.056 708 I CA -0.090 61.168 61.300 -0.070 0.000 1.365 708 I CB -0.543 37.427 38.000 -0.050 0.000 1.407 708 I HN 0.207 nan 8.210 nan 0.000 0.509 709 L N 7.097 128.153 121.223 -0.278 0.000 2.319 709 L HA 0.730 5.069 4.340 -0.001 0.000 0.267 709 L C 0.017 176.636 176.870 -0.418 0.000 1.011 709 L CA -0.129 54.415 54.840 -0.494 0.000 0.818 709 L CB 2.025 43.463 42.059 -1.035 0.000 1.316 709 L HN 0.903 nan 8.230 nan 0.000 0.432 710 C N -1.516 117.631 119.300 -0.255 0.000 3.336 710 C HA 0.947 5.406 4.460 -0.001 0.000 0.339 710 C C -0.429 174.629 174.990 0.112 0.000 1.468 710 C CA -0.630 58.403 59.018 0.025 0.000 1.287 710 C CB 1.323 29.084 27.740 0.034 0.000 1.682 710 C HN 0.901 nan 8.230 nan 0.000 0.451 711 S N 0.449 116.258 115.700 0.181 0.000 2.568 711 S HA 0.882 5.351 4.470 -0.001 0.000 0.302 711 S C -0.683 174.065 174.600 0.247 0.000 1.082 711 S CA -0.474 57.848 58.200 0.204 0.000 1.009 711 S CB 1.323 64.632 63.200 0.182 0.000 1.069 711 S HN 1.755 nan 8.310 nan 0.000 0.500 712 I N -1.340 119.434 120.570 0.340 0.000 2.934 712 I HA 0.888 5.057 4.170 -0.001 0.000 0.306 712 I C -0.952 175.481 176.117 0.527 0.000 1.110 712 I CA -1.000 60.564 61.300 0.440 0.000 1.019 712 I CB 2.268 40.546 38.000 0.462 0.000 1.227 712 I HN 1.004 nan 8.210 nan 0.000 0.434 713 E N 2.422 122.947 120.200 0.541 0.000 2.437 713 E HA 0.568 4.917 4.350 -0.001 0.000 0.280 713 E C -3.164 173.737 176.600 0.501 0.000 1.044 713 E CA -2.118 54.588 56.400 0.511 0.000 0.826 713 E CB 1.592 31.488 29.700 0.326 0.000 1.358 713 E HN 0.279 nan 8.360 nan 0.000 0.459 714 P HA 0.050 nan 4.420 nan 0.000 0.270 714 P C -0.690 176.802 177.300 0.319 0.000 1.223 714 P CA -0.513 62.800 63.100 0.356 0.000 0.785 714 P CB 0.325 32.190 31.700 0.273 0.000 0.923 715 L N 3.055 124.448 121.223 0.284 0.000 2.319 715 L HA 0.218 4.558 4.340 -0.001 0.000 0.280 715 L C -0.802 176.181 176.870 0.188 0.000 1.099 715 L CA 0.120 55.100 54.840 0.234 0.000 0.828 715 L CB -0.442 41.726 42.059 0.182 0.000 1.150 715 L HN 0.181 nan 8.230 nan 0.000 0.442 716 L N 6.107 127.457 121.223 0.211 0.000 2.290 716 L HA 0.385 4.724 4.340 -0.001 0.000 0.284 716 L C -0.506 176.450 176.870 0.144 0.000 1.078 716 L CA -0.613 54.332 54.840 0.176 0.000 0.815 716 L CB 1.297 43.502 42.059 0.243 0.000 1.162 716 L HN 0.366 nan 8.230 nan 0.000 0.435 717 V N 3.169 123.136 119.914 0.089 0.000 2.370 717 V HA 0.891 5.010 4.120 -0.001 0.000 0.283 717 V C 0.534 176.660 176.094 0.054 0.000 1.023 717 V CA -0.020 62.317 62.300 0.062 0.000 0.857 717 V CB 0.723 32.567 31.823 0.034 0.000 0.985 717 V HN 1.051 nan 8.190 nan 0.000 0.443 718 G N 4.136 112.976 108.800 0.067 0.000 2.331 718 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.402 718 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.402 718 G C -0.807 174.150 174.900 0.095 0.000 1.275 718 G CA -0.701 44.433 45.100 0.057 0.000 1.003 718 G HN 0.738 nan 8.290 nan 0.000 0.500 719 E N -0.143 120.102 120.200 0.076 0.000 2.166 719 E HA 0.424 4.774 4.350 -0.001 0.000 0.279 719 E C -0.548 176.133 176.600 0.134 0.000 1.095 719 E CA -0.598 55.866 56.400 0.106 0.000 0.888 719 E CB 0.202 29.943 29.700 0.069 0.000 1.041 719 E HN 0.425 nan 8.360 nan 0.000 0.414 720 F N 4.965 124.949 119.950 0.057 0.000 2.472 720 F HA 0.226 4.753 4.527 -0.001 0.000 0.364 720 F C -0.253 175.586 175.800 0.065 0.000 1.090 720 F CA 0.059 58.100 58.000 0.069 0.000 1.188 720 F CB 0.353 39.407 39.000 0.090 0.000 1.105 720 F HN 0.256 nan 8.300 nan 0.000 0.536 721 K N 5.944 126.308 120.400 -0.060 0.000 2.427 721 K HA 0.265 4.584 4.320 -0.001 0.000 0.252 721 K C -1.203 175.389 176.600 -0.014 0.000 0.931 721 K CA -1.170 55.147 56.287 0.049 0.000 0.793 721 K CB 2.507 35.021 32.500 0.022 0.000 1.211 721 K HN 0.494 nan 8.250 nan 0.000 0.426 722 K N 2.370 122.838 120.400 0.113 0.000 2.211 722 K HA 0.220 4.539 4.320 -0.001 0.000 0.275 722 K C 0.031 176.667 176.600 0.061 0.000 1.024 722 K CA -0.292 56.054 56.287 0.099 0.000 0.887 722 K CB 0.677 33.273 32.500 0.159 0.000 1.084 722 K HN 0.539 nan 8.250 nan 0.000 0.463 723 N N 2.119 120.839 118.700 0.033 0.000 2.482 723 N HA -0.024 4.715 4.740 -0.001 0.000 0.179 723 N C -0.480 175.059 175.510 0.050 0.000 1.039 723 N CA 0.425 53.494 53.050 0.032 0.000 0.884 723 N CB 0.116 38.606 38.487 0.005 0.000 1.113 723 N HN 0.659 nan 8.380 nan 0.000 0.440 724 N N -0.459 118.273 118.700 0.054 0.000 2.647 724 N HA 0.277 5.016 4.740 -0.001 0.000 0.266 724 N C -0.715 174.846 175.510 0.086 0.000 1.373 724 N CA -0.730 52.371 53.050 0.085 0.000 0.807 724 N CB 1.295 39.866 38.487 0.139 0.000 1.513 724 N HN -0.082 nan 8.380 nan 0.000 0.505 725 S N -0.746 115.017 115.700 0.104 0.000 2.718 725 S HA 0.371 4.840 4.470 -0.001 0.000 0.292 725 S C 0.367 175.049 174.600 0.137 0.000 1.125 725 S CA -0.630 57.638 58.200 0.114 0.000 1.013 725 S CB 0.537 63.811 63.200 0.125 0.000 1.192 725 S HN 0.784 nan 8.310 nan 0.000 0.535 726 N N -0.614 118.184 118.700 0.162 0.000 2.276 726 N HA 0.027 4.766 4.740 -0.001 0.000 0.212 726 N C -0.629 175.150 175.510 0.448 0.000 1.127 726 N CA -0.049 53.145 53.050 0.240 0.000 0.834 726 N CB -0.326 38.247 38.487 0.144 0.000 1.014 726 N HN 0.698 nan 8.380 nan 0.000 0.491 727 Y N -0.382 120.001 120.300 0.138 0.000 2.810 727 Y HA 0.407 4.956 4.550 -0.000 0.000 0.255 727 Y C 1.056 176.987 175.900 0.051 0.000 0.979 727 Y CA -0.235 57.912 58.100 0.077 0.000 1.106 727 Y CB 0.384 38.870 38.460 0.042 0.000 1.209 727 Y HN 0.212 nan 8.280 nan 0.000 0.646 728 G N 0.369 109.167 108.800 -0.004 0.000 2.195 728 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.246 728 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.246 728 G C 0.427 175.299 174.900 -0.047 0.000 0.984 728 G CA -0.044 45.000 45.100 -0.094 0.000 0.633 728 G HN 0.981 nan 8.290 nan 0.000 0.525 729 A N 0.028 122.861 122.820 0.022 0.000 2.440 729 A HA 0.639 4.959 4.320 -0.001 0.000 0.251 729 A C 0.305 177.907 177.584 0.030 0.000 1.089 729 A CA 0.458 52.509 52.037 0.023 0.000 0.779 729 A CB 0.995 20.026 19.000 0.053 0.000 1.022 729 A HN 1.148 nan 8.150 nan 0.000 0.492 730 V N 4.657 124.574 119.914 0.007 0.000 2.350 730 V HA 0.216 4.335 4.120 -0.001 0.000 0.285 730 V C 0.608 176.715 176.094 0.021 0.000 1.014 730 V CA -0.020 62.289 62.300 0.016 0.000 0.831 730 V CB 0.926 32.739 31.823 -0.017 0.000 1.000 730 V HN 0.897 nan 8.190 nan 0.000 0.433 731 L N 3.488 124.733 121.223 0.037 0.000 2.556 731 L HA 0.235 4.574 4.340 -0.001 0.000 0.226 731 L C 1.115 178.007 176.870 0.036 0.000 1.089 731 L CA 0.530 55.394 54.840 0.039 0.000 0.864 731 L CB 0.524 42.615 42.059 0.052 0.000 1.067 731 L HN 0.814 nan 8.230 nan 0.000 0.477 732 T N -5.355 109.221 114.554 0.037 0.000 2.887 732 T HA 0.288 4.637 4.350 -0.001 0.000 0.292 732 T C 0.111 174.830 174.700 0.031 0.000 1.087 732 T CA -0.677 61.444 62.100 0.034 0.000 1.009 732 T CB 1.593 70.484 68.868 0.039 0.000 1.203 732 T HN -0.052 nan 8.240 nan 0.000 0.518 733 N N -0.756 117.961 118.700 0.028 0.000 2.270 733 N HA 0.159 4.898 4.740 -0.001 0.000 0.198 733 N C 0.201 175.732 175.510 0.035 0.000 1.117 733 N CA -0.453 52.611 53.050 0.024 0.000 0.845 733 N CB 0.286 38.782 38.487 0.016 0.000 0.980 733 N HN 0.258 nan 8.380 nan 0.000 0.486 734 R N 0.398 120.926 120.500 0.046 0.000 2.623 734 R HA 0.114 4.453 4.340 -0.001 0.000 0.271 734 R C 0.692 177.039 176.300 0.078 0.000 1.043 734 R CA 0.031 56.166 56.100 0.058 0.000 1.083 734 R CB 0.765 31.103 30.300 0.063 0.000 0.974 734 R HN 0.113 nan 8.270 nan 0.000 0.436 735 S N 1.233 116.986 115.700 0.089 0.000 2.357 735 S HA -0.112 4.357 4.470 -0.001 0.000 0.221 735 S C 1.769 176.467 174.600 0.162 0.000 1.031 735 S CA 1.442 59.714 58.200 0.121 0.000 0.982 735 S CB 0.036 63.305 63.200 0.116 0.000 0.853 735 S HN 0.655 nan 8.310 nan 0.000 0.458 736 T N 2.966 117.613 114.554 0.154 0.000 2.665 736 T HA -0.075 4.275 4.350 -0.001 0.000 0.268 736 T C -0.707 174.066 174.700 0.122 0.000 1.035 736 T CA 1.517 63.728 62.100 0.185 0.000 1.151 736 T CB -1.436 67.539 68.868 0.178 0.000 0.862 736 T HN 0.327 nan 8.240 nan 0.000 0.438 737 P HA -0.059 nan 4.420 nan 0.000 0.216 737 P C 1.741 179.106 177.300 0.108 0.000 1.150 737 P CA 0.995 64.086 63.100 -0.014 0.000 0.837 737 P CB -0.051 31.622 31.700 -0.045 0.000 0.786 738 Q N -0.834 119.079 119.800 0.190 0.000 2.137 738 Q HA 0.025 4.364 4.340 -0.001 0.000 0.198 738 Q C 2.198 178.429 176.000 0.385 0.000 0.960 738 Q CA 1.540 57.539 55.803 0.326 0.000 0.847 738 Q CB -1.271 27.683 28.738 0.360 0.000 0.915 738 Q HN 0.190 nan 8.270 nan 0.000 0.448 739 A N 0.486 123.516 122.820 0.351 0.000 1.930 739 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 739 A C 1.933 179.715 177.584 0.330 0.000 1.175 739 A CA 1.000 53.275 52.037 0.396 0.000 0.627 739 A CB -0.732 18.506 19.000 0.398 0.000 0.815 739 A HN 0.319 nan 8.150 nan 0.000 0.443 740 F N 1.524 121.441 119.950 -0.055 0.000 2.102 740 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 740 F C 2.513 178.252 175.800 -0.102 0.000 1.105 740 F CA 1.866 59.644 58.000 -0.370 0.000 1.239 740 F CB -0.605 37.952 39.000 -0.737 0.000 0.991 740 F HN 0.196 nan 8.300 nan 0.000 0.474 741 S N -0.757 114.782 115.700 -0.269 0.000 2.359 741 S HA -0.323 4.147 4.470 -0.001 0.000 0.223 741 S C 2.042 176.350 174.600 -0.486 0.000 1.039 741 S CA 1.620 59.489 58.200 -0.552 0.000 1.042 741 S CB -0.967 61.909 63.200 -0.540 0.000 0.915 741 S HN 0.698 nan 8.310 nan 0.000 0.439 742 H N -0.565 118.347 119.070 -0.263 0.000 2.352 742 H HA -0.163 4.392 4.556 -0.001 0.000 0.299 742 H C 2.127 177.435 175.328 -0.034 0.000 1.097 742 H CA 1.580 57.557 56.048 -0.118 0.000 1.311 742 H CB -0.222 29.529 29.762 -0.018 0.000 1.377 742 H HN 0.425 nan 8.280 nan 0.000 0.504 743 F N 1.723 121.623 119.950 -0.083 0.000 2.091 743 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 743 F C 2.822 178.499 175.800 -0.207 0.000 1.103 743 F CA 2.316 60.275 58.000 -0.069 0.000 1.228 743 F CB -0.800 38.315 39.000 0.192 0.000 0.984 743 F HN 0.263 nan 8.300 nan 0.000 0.477 744 T N -2.156 112.116 114.554 -0.470 0.000 2.833 744 T HA -0.279 4.070 4.350 -0.001 0.000 0.269 744 T C 1.867 176.135 174.700 -0.721 0.000 1.054 744 T CA 1.505 62.987 62.100 -1.031 0.000 1.135 744 T CB -1.263 66.770 68.868 -1.392 0.000 0.869 744 T HN 0.482 nan 8.240 nan 0.000 0.466 745 Y N 2.028 122.002 120.300 -0.542 0.000 2.163 745 Y HA 0.072 4.621 4.550 -0.001 0.000 0.288 745 Y C 2.533 178.301 175.900 -0.221 0.000 1.136 745 Y CA 1.449 59.341 58.100 -0.347 0.000 1.147 745 Y CB -0.481 37.839 38.460 -0.233 0.000 0.987 745 Y HN 0.391 nan 8.280 nan 0.000 0.509 746 E N -0.557 119.520 120.200 -0.205 0.000 2.047 746 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 746 E C 1.885 178.319 176.600 -0.278 0.000 0.987 746 E CA 1.233 57.483 56.400 -0.250 0.000 0.799 746 E CB -0.259 29.339 29.700 -0.171 0.000 0.752 746 E HN 0.393 nan 8.360 nan 0.000 0.449 747 L N 0.826 121.842 121.223 -0.346 0.000 2.376 747 L HA -0.052 4.287 4.340 -0.001 0.000 0.219 747 L C 2.136 179.014 176.870 0.013 0.000 1.133 747 L CA 1.257 55.964 54.840 -0.221 0.000 0.816 747 L CB -0.064 41.751 42.059 -0.407 0.000 0.933 747 L HN 0.157 nan 8.230 nan 0.000 0.449 748 S N -1.880 113.797 115.700 -0.040 0.000 2.634 748 S HA 0.029 4.498 4.470 -0.001 0.000 0.221 748 S C 0.814 175.370 174.600 -0.074 0.000 0.952 748 S CA -0.285 57.948 58.200 0.055 0.000 0.930 748 S CB -0.509 62.664 63.200 -0.046 0.000 0.780 748 S HN 0.477 nan 8.310 nan 0.000 0.498 749 N N 2.676 121.287 118.700 -0.148 0.000 2.721 749 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 749 N C -0.446 174.912 175.510 -0.253 0.000 1.072 749 N CA 1.216 54.162 53.050 -0.173 0.000 0.710 749 N CB -1.314 37.120 38.487 -0.088 0.000 0.993 749 N HN 0.763 nan 8.380 nan 0.000 0.547 750 K N -2.059 118.062 120.400 -0.465 0.000 3.209 750 K HA -0.256 4.063 4.320 -0.001 0.000 0.289 750 K C 0.588 177.086 176.600 -0.169 0.000 1.191 750 K CA 1.038 56.936 56.287 -0.649 0.000 0.851 750 K CB -0.772 31.327 32.500 -0.669 0.000 1.242 750 K HN 0.329 nan 8.250 nan 0.000 0.480 751 Q N -0.694 119.038 119.800 -0.113 0.000 2.408 751 Q HA 0.168 4.508 4.340 -0.001 0.000 0.205 751 Q C 1.017 176.999 176.000 -0.030 0.000 0.919 751 Q CA 1.066 56.853 55.803 -0.027 0.000 0.932 751 Q CB 0.255 28.994 28.738 0.002 0.000 1.058 751 Q HN 0.689 nan 8.270 nan 0.000 0.517 752 M N -1.944 117.607 119.600 -0.082 0.000 2.833 752 M HA 0.568 5.047 4.480 -0.001 0.000 0.270 752 M C -1.583 174.584 176.300 -0.222 0.000 1.209 752 M CA -0.900 54.294 55.300 -0.177 0.000 0.826 752 M CB 2.314 34.731 32.600 -0.305 0.000 1.657 752 M HN -0.118 nan 8.290 nan 0.000 0.492 753 I N 1.120 121.488 120.570 -0.336 0.000 2.752 753 I HA 0.666 4.835 4.170 -0.001 0.000 0.295 753 I C -1.754 174.022 176.117 -0.569 0.000 1.219 753 I CA -1.044 59.969 61.300 -0.479 0.000 1.030 753 I CB 2.517 40.237 38.000 -0.467 0.000 1.259 753 I HN 0.631 nan 8.210 nan 0.000 0.423 754 V N 7.491 127.011 119.914 -0.657 0.000 2.350 754 V HA 0.510 4.629 4.120 -0.001 0.000 0.276 754 V C 0.187 176.045 176.094 -0.394 0.000 1.028 754 V CA -0.276 61.733 62.300 -0.485 0.000 0.860 754 V CB 1.050 32.650 31.823 -0.372 0.000 0.990 754 V HN 0.571 nan 8.190 nan 0.000 0.453 755 V N 0.841 120.566 119.914 -0.314 0.000 3.271 755 V HA 0.713 4.832 4.120 -0.001 0.000 0.305 755 V C 0.179 176.221 176.094 -0.087 0.000 1.303 755 V CA -0.897 61.285 62.300 -0.196 0.000 1.038 755 V CB 1.336 33.054 31.823 -0.176 0.000 1.197 755 V HN 0.619 nan 8.190 nan 0.000 0.478 756 D N 0.614 121.001 120.400 -0.022 0.000 2.689 756 D HA -0.124 4.515 4.640 -0.001 0.000 0.237 756 D C -0.218 176.098 176.300 0.028 0.000 1.148 756 D CA 0.632 54.647 54.000 0.024 0.000 0.656 756 D CB -0.797 40.018 40.800 0.026 0.000 1.050 756 D HN 0.496 nan 8.370 nan 0.000 0.426 757 I N 1.438 121.992 120.570 -0.028 0.000 2.421 757 I HA 0.063 4.232 4.170 -0.001 0.000 0.291 757 I C 1.056 177.067 176.117 -0.177 0.000 1.089 757 I CA 0.533 61.722 61.300 -0.185 0.000 1.354 757 I CB 0.245 38.049 38.000 -0.326 0.000 1.413 757 I HN 0.157 nan 8.210 nan 0.000 0.513 758 Q N 5.065 124.812 119.800 -0.089 0.000 2.435 758 Q HA 0.829 5.168 4.340 -0.001 0.000 0.282 758 Q C -0.559 175.353 176.000 -0.148 0.000 1.020 758 Q CA -0.983 54.782 55.803 -0.063 0.000 0.820 758 Q CB 3.003 31.771 28.738 0.049 0.000 1.436 758 Q HN 0.690 nan 8.270 nan 0.000 0.395 759 G N 0.067 108.482 108.800 -0.640 0.000 2.373 759 G HA2 0.245 4.204 3.960 -0.001 0.000 0.250 759 G HA3 0.245 4.204 3.960 -0.001 0.000 0.250 759 G C -1.736 172.808 174.900 -0.593 0.000 1.304 759 G CA -0.237 44.372 45.100 -0.818 0.000 0.948 759 G HN 0.630 nan 8.290 nan 0.000 0.474 760 V N 2.220 121.919 119.914 -0.358 0.000 2.347 760 V HA 0.531 4.650 4.120 -0.001 0.000 0.280 760 V C 0.662 176.601 176.094 -0.259 0.000 1.021 760 V CA 0.424 62.596 62.300 -0.213 0.000 0.847 760 V CB 0.616 32.386 31.823 -0.088 0.000 0.990 760 V HN 0.940 nan 8.190 nan 0.000 0.444 761 D N 3.324 123.608 120.400 -0.193 0.000 3.740 761 D HA -0.246 4.393 4.640 -0.001 0.000 0.147 761 D C 0.551 176.611 176.300 -0.401 0.000 0.885 761 D CA 1.920 55.801 54.000 -0.199 0.000 1.051 761 D CB -0.289 40.417 40.800 -0.157 0.000 0.480 761 D HN 0.715 nan 8.370 nan 0.000 0.469 762 D N 0.495 120.594 120.400 -0.503 0.000 2.525 762 D HA 0.222 4.861 4.640 -0.001 0.000 0.229 762 D C -0.077 175.527 176.300 -1.160 0.000 1.202 762 D CA -0.192 53.265 54.000 -0.904 0.000 0.828 762 D CB 0.077 40.649 40.800 -0.381 0.000 1.008 762 D HN -0.002 nan 8.370 nan 0.000 0.493 763 L N 1.600 122.263 121.223 -0.933 0.000 2.277 763 L HA 0.290 4.629 4.340 -0.001 0.000 0.284 763 L C -1.354 175.118 176.870 -0.663 0.000 1.028 763 L CA -0.586 53.861 54.840 -0.655 0.000 0.835 763 L CB 0.201 42.072 42.059 -0.314 0.000 1.215 763 L HN -0.177 nan 8.230 nan 0.000 0.425 764 Y N 2.598 122.679 120.300 -0.364 0.000 2.528 764 Y HA 0.817 5.366 4.550 -0.002 0.000 0.335 764 Y C 0.687 176.580 175.900 -0.012 0.000 1.093 764 Y CA -0.828 57.077 58.100 -0.325 0.000 1.134 764 Y CB 2.136 40.191 38.460 -0.675 0.000 1.253 764 Y HN 0.550 nan 8.280 nan 0.000 0.478 765 T N -0.172 114.568 114.554 0.310 0.000 2.792 765 T HA 0.308 4.657 4.350 -0.001 0.000 0.303 765 T C -1.271 173.626 174.700 0.329 0.000 1.310 765 T CA -0.601 61.710 62.100 0.352 0.000 1.007 765 T CB 1.003 70.055 68.868 0.306 0.000 1.335 765 T HN 0.678 nan 8.240 nan 0.000 0.504 766 D N 1.755 122.306 120.400 0.252 0.000 2.704 766 D HA -0.099 4.540 4.640 -0.001 0.000 0.232 766 D C -2.201 174.189 176.300 0.150 0.000 1.183 766 D CA 0.411 54.514 54.000 0.173 0.000 0.647 766 D CB -0.078 40.818 40.800 0.161 0.000 1.013 766 D HN 0.305 nan 8.370 nan 0.000 0.415 767 P HA 0.225 nan 4.420 nan 0.000 0.277 767 P C -0.526 176.760 177.300 -0.023 0.000 1.276 767 P CA -0.188 62.948 63.100 0.061 0.000 0.788 767 P CB 0.654 32.331 31.700 -0.038 0.000 1.114 768 Q N -0.151 119.590 119.800 -0.098 0.000 2.305 768 Q HA 0.544 4.883 4.340 -0.001 0.000 0.271 768 Q C -1.424 174.383 176.000 -0.322 0.000 1.046 768 Q CA -0.428 55.277 55.803 -0.163 0.000 0.798 768 Q CB 0.931 29.569 28.738 -0.168 0.000 1.286 768 Q HN 0.305 nan 8.270 nan 0.000 0.435 769 I N 3.745 124.125 120.570 -0.317 0.000 2.392 769 I HA 0.374 4.544 4.170 -0.001 0.000 0.295 769 I C -0.345 175.505 176.117 -0.446 0.000 0.985 769 I CA -0.688 60.323 61.300 -0.483 0.000 1.221 769 I CB 1.227 38.794 38.000 -0.721 0.000 1.366 769 I HN 0.700 nan 8.210 nan 0.000 0.467 770 H N 2.651 121.567 119.070 -0.257 0.000 2.472 770 H HA 0.540 5.095 4.556 -0.002 0.000 0.338 770 H C -0.259 174.952 175.328 -0.195 0.000 1.133 770 H CA -0.653 55.296 56.048 -0.164 0.000 1.216 770 H CB 1.688 31.378 29.762 -0.121 0.000 1.497 770 H HN 0.561 nan 8.280 nan 0.000 0.500 771 T N -0.395 114.186 114.554 0.045 0.000 2.907 771 T HA 0.215 4.564 4.350 -0.001 0.000 0.292 771 T C -2.229 172.507 174.700 0.061 0.000 1.043 771 T CA -2.419 59.697 62.100 0.027 0.000 1.003 771 T CB 2.115 71.026 68.868 0.072 0.000 1.084 771 T HN 0.219 nan 8.240 nan 0.000 0.483 772 P HA -0.123 nan 4.420 nan 0.000 0.216 772 P C 0.992 178.319 177.300 0.044 0.000 1.153 772 P CA 1.439 64.568 63.100 0.047 0.000 0.858 772 P CB -0.050 31.678 31.700 0.048 0.000 0.789 773 D N -2.200 118.234 120.400 0.057 0.000 2.347 773 D HA 0.047 4.686 4.640 -0.001 0.000 0.213 773 D C 1.474 177.808 176.300 0.057 0.000 0.985 773 D CA 0.925 54.956 54.000 0.052 0.000 0.879 773 D CB -1.186 39.645 40.800 0.052 0.000 0.919 773 D HN 0.214 nan 8.370 nan 0.000 0.526 774 G N -0.107 108.740 108.800 0.079 0.000 2.168 774 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.263 774 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.263 774 G C 0.109 175.071 174.900 0.103 0.000 0.977 774 G CA 0.304 45.458 45.100 0.090 0.000 0.659 774 G HN 0.338 nan 8.290 nan 0.000 0.533 775 K N 0.895 121.361 120.400 0.109 0.000 2.218 775 K HA 0.590 4.909 4.320 -0.001 0.000 0.276 775 K C 1.126 177.800 176.600 0.123 0.000 1.022 775 K CA 0.507 56.846 56.287 0.086 0.000 0.946 775 K CB 0.852 33.388 32.500 0.060 0.000 1.000 775 K HN 1.494 nan 8.250 nan 0.000 0.468 776 G N 1.359 110.179 108.800 0.034 0.000 2.752 776 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.234 776 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.234 776 G C -0.250 174.686 174.900 0.060 0.000 1.367 776 G CA -0.144 44.910 45.100 -0.076 0.000 0.879 776 G HN 0.521 nan 8.290 nan 0.000 0.563 777 F N -0.903 119.057 119.950 0.016 0.000 3.093 777 F HA 0.049 4.575 4.527 -0.001 0.000 0.287 777 F C 2.014 177.816 175.800 0.004 0.000 0.882 777 F CA 2.286 60.290 58.000 0.007 0.000 1.063 777 F CB -1.512 37.486 39.000 -0.003 0.000 1.097 777 F HN 2.542 nan 8.300 nan 0.000 0.604 778 G N -0.740 108.115 108.800 0.091 0.000 2.782 778 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.228 778 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.228 778 G C 0.594 175.526 174.900 0.053 0.000 1.372 778 G CA -0.482 44.656 45.100 0.063 0.000 0.862 778 G HN 0.456 nan 8.290 nan 0.000 0.547 779 L N 0.737 121.978 121.223 0.029 0.000 2.201 779 L HA 0.119 4.459 4.340 -0.001 0.000 0.212 779 L C 2.882 179.776 176.870 0.039 0.000 1.105 779 L CA 1.604 56.450 54.840 0.009 0.000 0.775 779 L CB -0.463 41.584 42.059 -0.021 0.000 0.913 779 L HN 0.799 nan 8.230 nan 0.000 0.440 780 G N -0.925 107.914 108.800 0.065 0.000 2.985 780 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.209 780 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.209 780 G C 0.505 175.481 174.900 0.126 0.000 1.165 780 G CA -0.260 44.886 45.100 0.076 0.000 0.776 780 G HN 0.181 nan 8.290 nan 0.000 0.541 781 N N 1.159 119.944 118.700 0.143 0.000 2.399 781 N HA 0.150 4.889 4.740 -0.001 0.000 0.259 781 N C 0.826 176.477 175.510 0.235 0.000 1.160 781 N CA -0.160 53.031 53.050 0.235 0.000 0.946 781 N CB 0.557 39.164 38.487 0.200 0.000 1.156 781 N HN 0.074 nan 8.380 nan 0.000 0.489 782 L N 2.717 124.144 121.223 0.341 0.000 2.685 782 L HA 0.297 4.636 4.340 -0.001 0.000 0.233 782 L C 1.499 178.319 176.870 -0.084 0.000 1.173 782 L CA -0.176 54.674 54.840 0.017 0.000 0.961 782 L CB -0.802 41.217 42.059 -0.066 0.000 1.217 782 L HN 0.726 nan 8.230 nan 0.000 0.478 783 G N 1.189 109.984 108.800 -0.008 0.000 2.575 783 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.267 783 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.267 783 G C 0.698 175.552 174.900 -0.076 0.000 1.264 783 G CA 0.427 45.520 45.100 -0.010 0.000 0.935 783 G HN 0.308 nan 8.290 nan 0.000 0.568 784 K N 0.277 120.657 120.400 -0.033 0.000 2.103 784 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 784 K C 3.091 179.648 176.600 -0.071 0.000 1.048 784 K CA 1.905 58.171 56.287 -0.035 0.000 0.930 784 K CB -0.388 32.109 32.500 -0.005 0.000 0.716 784 K HN 0.719 nan 8.250 nan 0.000 0.444 785 A N 1.187 123.975 122.820 -0.054 0.000 1.908 785 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 785 A C 2.427 179.977 177.584 -0.057 0.000 1.181 785 A CA 2.008 54.038 52.037 -0.011 0.000 0.627 785 A CB -1.170 17.871 19.000 0.069 0.000 0.818 785 A HN 0.442 nan 8.150 nan 0.000 0.445 786 G N -0.158 108.499 108.800 -0.238 0.000 2.402 786 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.216 786 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.216 786 G C 1.532 176.184 174.900 -0.414 0.000 1.162 786 G CA 1.024 45.780 45.100 -0.574 0.000 0.777 786 G HN 0.470 nan 8.290 nan 0.000 0.539 787 I N 1.150 121.526 120.570 -0.323 0.000 2.163 787 I HA -0.203 3.966 4.170 -0.001 0.000 0.243 787 I C 2.500 178.498 176.117 -0.198 0.000 1.085 787 I CA 1.023 62.189 61.300 -0.223 0.000 1.347 787 I CB -0.241 37.650 38.000 -0.183 0.000 1.044 787 I HN 0.064 nan 8.210 nan 0.000 0.408 788 N N 0.732 119.337 118.700 -0.158 0.000 2.166 788 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 788 N C 1.790 177.197 175.510 -0.171 0.000 1.019 788 N CA 1.006 53.974 53.050 -0.136 0.000 0.856 788 N CB -0.251 38.178 38.487 -0.097 0.000 0.993 788 N HN 0.211 nan 8.380 nan 0.000 0.426 789 K N 0.555 120.814 120.400 -0.235 0.000 2.097 789 K HA -0.052 4.268 4.320 -0.001 0.000 0.206 789 K C 1.889 178.362 176.600 -0.211 0.000 1.049 789 K CA 0.451 56.536 56.287 -0.337 0.000 0.933 789 K CB -0.721 31.362 32.500 -0.696 0.000 0.717 789 K HN 0.209 nan 8.250 nan 0.000 0.442 790 F N 1.759 121.559 119.950 -0.251 0.000 2.126 790 F HA -0.221 4.305 4.527 -0.002 0.000 0.299 790 F C 1.837 177.518 175.800 -0.199 0.000 1.096 790 F CA 1.170 59.045 58.000 -0.208 0.000 1.255 790 F CB -0.092 38.760 39.000 -0.248 0.000 0.997 790 F HN -0.132 nan 8.300 nan 0.000 0.479 791 I N 0.945 121.397 120.570 -0.197 0.000 2.226 791 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 791 I C 2.728 178.704 176.117 -0.236 0.000 1.100 791 I CA 1.945 63.107 61.300 -0.230 0.000 1.374 791 I CB -2.187 35.734 38.000 -0.131 0.000 1.057 791 I HN 0.345 nan 8.210 nan 0.000 0.413 792 T N -1.579 112.849 114.554 -0.209 0.000 2.803 792 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 792 T C 1.553 176.138 174.700 -0.191 0.000 1.052 792 T CA 1.969 63.964 62.100 -0.176 0.000 1.136 792 T CB -0.874 67.895 68.868 -0.165 0.000 0.864 792 T HN 0.480 nan 8.240 nan 0.000 0.467 793 T N -2.477 111.925 114.554 -0.253 0.000 3.010 793 T HA 0.213 4.562 4.350 -0.001 0.000 0.257 793 T C 0.440 174.971 174.700 -0.282 0.000 1.020 793 T CA -0.410 61.551 62.100 -0.232 0.000 0.938 793 T CB -0.520 68.228 68.868 -0.200 0.000 1.049 793 T HN 0.574 nan 8.240 nan 0.000 0.522 794 H N 2.403 121.159 119.070 -0.523 0.000 2.899 794 H HA 0.444 4.999 4.556 -0.001 0.000 0.303 794 H C -0.418 174.734 175.328 -0.293 0.000 1.042 794 H CA 0.104 55.814 56.048 -0.562 0.000 1.479 794 H CB 0.412 29.629 29.762 -0.908 0.000 1.493 794 H HN 0.180 nan 8.280 nan 0.000 0.534 795 K N 5.203 125.164 120.400 -0.731 0.000 2.307 795 K HA 0.301 4.620 4.320 -0.001 0.000 0.263 795 K C -0.586 175.603 176.600 -0.685 0.000 0.973 795 K CA -0.805 55.159 56.287 -0.538 0.000 0.846 795 K CB 1.270 33.604 32.500 -0.275 0.000 1.100 795 K HN 0.546 nan 8.250 nan 0.000 0.438 796 C N 3.296 122.341 119.300 -0.425 0.000 2.679 796 C HA 0.052 4.511 4.460 -0.001 0.000 0.417 796 C C 0.802 175.768 174.990 -0.040 0.000 1.302 796 C CA -0.352 58.595 59.018 -0.119 0.000 1.973 796 C CB -1.091 26.716 27.740 0.111 0.000 2.715 796 C HN 0.962 nan 8.230 nan 0.000 0.628 797 N N 1.230 119.966 118.700 0.060 0.000 3.091 797 N HA 0.608 5.347 4.740 -0.001 0.000 0.329 797 N C 0.444 176.006 175.510 0.086 0.000 1.430 797 N CA -0.195 52.891 53.050 0.059 0.000 0.755 797 N CB 0.331 38.860 38.487 0.070 0.000 1.626 797 N HN 0.439 nan 8.380 nan 0.000 0.614 798 A N -0.343 122.520 122.820 0.072 0.000 1.940 798 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 798 A C 1.811 179.446 177.584 0.086 0.000 1.176 798 A CA 1.891 53.968 52.037 0.067 0.000 0.631 798 A CB -1.169 17.863 19.000 0.052 0.000 0.814 798 A HN 0.412 nan 8.150 nan 0.000 0.446 799 V N -1.111 118.874 119.914 0.118 0.000 2.379 799 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 799 V C 2.595 178.788 176.094 0.165 0.000 1.044 799 V CA 1.704 64.088 62.300 0.141 0.000 1.036 799 V CB -1.163 30.781 31.823 0.201 0.000 0.664 799 V HN 0.701 nan 8.190 nan 0.000 0.453 800 C N 0.706 120.129 119.300 0.205 0.000 2.401 800 C HA -0.177 4.282 4.460 -0.001 0.000 0.276 800 C C 3.134 178.206 174.990 0.137 0.000 1.233 800 C CA 1.079 60.225 59.018 0.214 0.000 1.753 800 C CB -1.381 26.547 27.740 0.313 0.000 2.029 800 C HN 0.630 nan 8.230 nan 0.000 0.478 801 A N -0.143 122.745 122.820 0.114 0.000 1.902 801 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 801 A C 2.033 179.653 177.584 0.061 0.000 1.181 801 A CA 1.608 53.693 52.037 0.080 0.000 0.623 801 A CB -0.642 18.397 19.000 0.064 0.000 0.818 801 A HN 0.493 nan 8.150 nan 0.000 0.443 802 L N -0.414 120.843 121.223 0.057 0.000 2.131 802 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 802 L C 1.846 178.733 176.870 0.028 0.000 1.092 802 L CA 1.554 56.414 54.840 0.032 0.000 0.759 802 L CB -0.330 41.741 42.059 0.019 0.000 0.903 802 L HN 0.389 nan 8.230 nan 0.000 0.435 803 L N -0.881 120.372 121.223 0.050 0.000 2.591 803 L HA 0.066 4.405 4.340 -0.001 0.000 0.228 803 L C 0.048 176.964 176.870 0.077 0.000 1.133 803 L CA 0.107 54.987 54.840 0.067 0.000 0.880 803 L CB -0.599 41.535 42.059 0.124 0.000 1.033 803 L HN 0.248 nan 8.230 nan 0.000 0.450 804 D N 0.389 120.823 120.400 0.058 0.000 2.708 804 D HA -0.183 4.457 4.640 -0.001 0.000 0.236 804 D C -0.167 176.154 176.300 0.034 0.000 1.146 804 D CA 0.571 54.599 54.000 0.046 0.000 0.662 804 D CB -1.080 39.743 40.800 0.038 0.000 1.059 804 D HN 0.226 nan 8.370 nan 0.000 0.428 805 L N 0.201 121.435 121.223 0.018 0.000 2.417 805 L HA 0.224 4.563 4.340 -0.001 0.000 0.268 805 L C 1.044 177.937 176.870 0.039 0.000 1.158 805 L CA -0.479 54.315 54.840 -0.077 0.000 0.819 805 L CB 0.445 42.288 42.059 -0.360 0.000 1.112 805 L HN 0.060 nan 8.230 nan 0.000 0.458 806 D N 1.888 122.334 120.400 0.076 0.000 2.434 806 D HA 0.182 4.821 4.640 -0.001 0.000 0.252 806 D C 0.041 176.495 176.300 0.257 0.000 1.185 806 D CA -0.299 53.792 54.000 0.152 0.000 0.886 806 D CB 0.883 41.767 40.800 0.139 0.000 1.148 806 D HN 0.252 nan 8.370 nan 0.000 0.483 807 V N 0.000 120.018 119.914 0.174 0.000 2.409 807 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 807 V CA 0.000 62.395 62.300 0.158 0.000 1.235 807 V CB 0.000 31.880 31.823 0.095 0.000 1.184 807 V HN 0.000 nan 8.190 nan 0.000 0.556