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 2vx0_1_A DATA FIRST_RESID 608 DATA SEQUENCE KEIDVSYVKI EEVIGAGEFG EVCRGRLKAP GKKESCVAIK TLKGGYTERQ DATA SEQUENCE RREFLSEASI MGQFEHPNII RLEGVVTNSM PVMILTEFME NGALDSFLRL DATA SEQUENCE NDGQFTVIQL VGMLRGIASG MRYLAEMSYV HRDLAARNIL VNSNLVCKVS DATA SEQUENCE DFGLSRFLEE NSSDXXXXXX XXGKIPIRWT APEAIAFRKF TSASDAWSYG DATA SEQUENCE IVMWEVMSFG ERPYWDMSNQ DVINAIEQDY RLPPPPDCPT SLHQLMLDCW DATA SEQUENCE QKDRNARPRF PQVVSALDKM IRNPASLKIV A 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 608 K HA 0.000 nan 4.320 nan 0.000 0.191 608 K C 0.000 176.589 176.600 -0.019 0.000 0.988 608 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 608 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 609 E N 3.273 123.462 120.200 -0.018 0.000 2.223 609 E HA 0.335 4.847 4.350 0.270 0.000 0.282 609 E C -0.968 175.619 176.600 -0.021 0.000 1.046 609 E CA -0.247 56.139 56.400 -0.024 0.000 0.857 609 E CB 0.615 30.297 29.700 -0.030 0.000 1.055 609 E HN 0.536 nan 8.360 nan 0.000 0.409 610 I N 3.893 124.447 120.570 -0.028 0.000 2.336 610 I HA 0.139 4.471 4.170 0.270 0.000 0.292 610 I C 0.209 176.235 176.117 -0.151 0.000 0.991 610 I CA -0.828 60.452 61.300 -0.033 0.000 1.227 610 I CB 1.295 39.310 38.000 0.025 0.000 1.366 610 I HN 0.510 nan 8.210 nan 0.000 0.466 611 D N 5.266 125.437 120.400 -0.381 0.000 2.450 611 D HA -0.045 4.757 4.640 0.270 0.000 0.247 611 D C 0.885 176.920 176.300 -0.441 0.000 1.162 611 D CA 0.393 54.033 54.000 -0.600 0.000 0.879 611 D CB 1.668 41.667 40.800 -1.335 0.000 1.163 611 D HN 0.327 nan 8.370 nan 0.000 0.472 612 V N 4.006 123.777 119.914 -0.238 0.000 2.626 612 V HA -0.238 4.044 4.120 0.270 0.000 0.252 612 V C 2.319 178.368 176.094 -0.074 0.000 1.067 612 V CA 2.432 64.664 62.300 -0.114 0.000 1.081 612 V CB -0.397 31.385 31.823 -0.069 0.000 0.686 612 V HN 0.747 nan 8.190 nan 0.000 0.468 613 S N -0.465 115.169 115.700 -0.109 0.000 2.420 613 S HA -0.247 4.385 4.470 0.270 0.000 0.237 613 S C 1.795 176.504 174.600 0.182 0.000 1.023 613 S CA 1.691 59.900 58.200 0.014 0.000 0.991 613 S CB -0.722 62.495 63.200 0.028 0.000 0.792 613 S HN 0.670 nan 8.310 nan 0.000 0.488 614 Y N 1.547 121.844 120.300 -0.005 0.000 2.578 614 Y HA 0.418 5.129 4.550 0.269 0.000 0.297 614 Y C 0.696 176.591 175.900 -0.008 0.000 1.176 614 Y CA -1.266 56.831 58.100 -0.006 0.000 1.315 614 Y CB -0.841 37.615 38.460 -0.006 0.000 1.031 614 Y HN 0.138 nan 8.280 nan 0.000 0.524 615 V N 0.082 120.075 119.914 0.133 0.000 2.495 615 V HA 0.394 4.676 4.120 0.270 0.000 0.298 615 V C -0.331 175.787 176.094 0.039 0.000 1.031 615 V CA -1.230 61.112 62.300 0.069 0.000 0.871 615 V CB 1.974 33.823 31.823 0.043 0.000 0.988 615 V HN -0.137 nan 8.190 nan 0.000 0.432 616 K N 5.784 126.196 120.400 0.021 0.000 2.413 616 K HA 0.654 5.136 4.320 0.270 0.000 0.257 616 K C -0.949 175.644 176.600 -0.012 0.000 0.946 616 K CA -0.420 55.870 56.287 0.005 0.000 0.823 616 K CB 1.340 33.840 32.500 0.001 0.000 1.109 616 K HN 0.656 nan 8.250 nan 0.000 0.427 617 I N 4.329 124.892 120.570 -0.012 0.000 2.342 617 I HA 0.285 4.617 4.170 0.270 0.000 0.291 617 I C 1.388 177.488 176.117 -0.029 0.000 1.010 617 I CA 0.014 61.301 61.300 -0.022 0.000 1.308 617 I CB 1.517 39.512 38.000 -0.009 0.000 1.400 617 I HN 0.828 nan 8.210 nan 0.000 0.488 618 E N 3.913 124.082 120.200 -0.051 0.000 2.206 618 E HA 0.116 4.627 4.350 0.270 0.000 0.195 618 E C 0.209 176.785 176.600 -0.040 0.000 0.935 618 E CA 0.343 56.712 56.400 -0.051 0.000 0.875 618 E CB 0.784 30.436 29.700 -0.081 0.000 0.841 618 E HN 0.606 nan 8.360 nan 0.000 0.477 619 E N 0.232 120.405 120.200 -0.045 0.000 2.363 619 E HA 0.197 4.709 4.350 0.270 0.000 0.281 619 E C -1.587 175.008 176.600 -0.008 0.000 0.953 619 E CA -0.400 55.987 56.400 -0.022 0.000 0.778 619 E CB 2.130 31.817 29.700 -0.021 0.000 1.220 619 E HN -0.178 nan 8.360 nan 0.000 0.431 620 V N 5.925 125.846 119.914 0.011 0.000 2.455 620 V HA 0.151 4.433 4.120 0.270 0.000 0.273 620 V C 1.024 177.143 176.094 0.042 0.000 1.045 620 V CA 0.279 62.595 62.300 0.027 0.000 0.976 620 V CB 0.576 32.417 31.823 0.029 0.000 0.993 620 V HN 0.627 nan 8.190 nan 0.000 0.475 621 I N 1.764 122.370 120.570 0.060 0.000 4.154 621 I HA 0.741 5.072 4.170 0.270 0.000 0.334 621 I C 0.723 176.894 176.117 0.090 0.000 1.371 621 I CA 0.102 61.453 61.300 0.085 0.000 1.110 621 I CB 0.612 38.688 38.000 0.127 0.000 1.085 621 I HN 0.635 nan 8.210 nan 0.000 0.398 622 G N 1.078 109.926 108.800 0.080 0.000 2.428 622 G HA2 0.715 4.837 3.960 0.270 0.000 0.304 622 G HA3 0.715 4.837 3.960 0.270 0.000 0.304 622 G C -2.146 172.796 174.900 0.070 0.000 1.303 622 G CA -0.165 44.981 45.100 0.076 0.000 0.825 622 G HN 0.325 nan 8.290 nan 0.000 0.484 623 A N -1.211 121.649 122.820 0.067 0.000 2.414 623 A HA 0.969 5.451 4.320 0.270 0.000 0.306 623 A C 0.264 177.890 177.584 0.070 0.000 1.054 623 A CA 0.275 52.351 52.037 0.064 0.000 0.724 623 A CB 1.656 20.685 19.000 0.048 0.000 1.267 623 A HN 2.022 nan 8.150 nan 0.000 0.418 624 G N -0.721 108.133 108.800 0.089 0.000 3.016 624 G HA2 0.478 4.599 3.960 0.270 0.000 0.270 624 G HA3 0.478 4.599 3.960 0.270 0.000 0.270 624 G C 0.494 175.428 174.900 0.056 0.000 1.352 624 G CA 0.246 45.404 45.100 0.097 0.000 1.060 624 G HN 0.811 nan 8.290 nan 0.000 0.538 625 E N -1.239 118.974 120.200 0.021 0.000 2.160 625 E HA -0.100 4.412 4.350 0.270 0.000 0.195 625 E C 1.100 177.516 176.600 -0.306 0.000 0.991 625 E CA 1.298 57.581 56.400 -0.195 0.000 0.810 625 E CB -0.094 29.393 29.700 -0.355 0.000 0.742 625 E HN 0.397 nan 8.360 nan 0.000 0.466 626 F N -1.228 118.762 119.950 0.066 0.000 2.682 626 F HA 0.389 5.077 4.527 0.269 0.000 0.308 626 F C 0.875 176.630 175.800 -0.075 0.000 1.093 626 F CA 0.316 58.306 58.000 -0.015 0.000 1.244 626 F CB 1.784 40.744 39.000 -0.067 0.000 1.052 626 F HN 0.124 nan 8.300 nan 0.000 0.573 627 G N -0.323 108.559 108.800 0.137 0.000 2.360 627 G HA2 0.152 4.274 3.960 0.270 0.000 0.276 627 G HA3 0.152 4.274 3.960 0.270 0.000 0.276 627 G C -1.370 173.582 174.900 0.086 0.000 1.256 627 G CA -0.988 44.154 45.100 0.070 0.000 0.890 627 G HN -0.058 nan 8.290 nan 0.000 0.486 628 E N -1.001 119.240 120.200 0.068 0.000 2.349 628 E HA 0.513 5.024 4.350 0.270 0.000 0.262 628 E C -0.647 176.013 176.600 0.099 0.000 1.088 628 E CA -0.467 55.976 56.400 0.072 0.000 0.899 628 E CB 2.144 31.873 29.700 0.049 0.000 1.044 628 E HN 0.263 nan 8.360 nan 0.000 0.420 629 V N 2.195 122.165 119.914 0.093 0.000 2.448 629 V HA 0.272 4.554 4.120 0.270 0.000 0.295 629 V C -0.350 175.794 176.094 0.083 0.000 1.025 629 V CA -0.699 61.663 62.300 0.103 0.000 0.859 629 V CB 1.214 33.105 31.823 0.113 0.000 0.988 629 V HN 0.816 nan 8.190 nan 0.000 0.431 630 C N 4.160 123.501 119.300 0.069 0.000 2.667 630 C HA 0.713 5.335 4.460 0.270 0.000 0.323 630 C C 0.163 175.148 174.990 -0.009 0.000 1.214 630 C CA -0.999 58.037 59.018 0.030 0.000 1.721 630 C CB 1.850 29.599 27.740 0.014 0.000 2.275 630 C HN 0.951 nan 8.230 nan 0.000 0.491 631 R N 0.425 120.867 120.500 -0.098 0.000 2.532 631 R HA 0.689 5.191 4.340 0.270 0.000 0.295 631 R C 0.011 176.182 176.300 -0.215 0.000 0.968 631 R CA 0.184 56.106 56.100 -0.297 0.000 0.916 631 R CB 1.319 31.307 30.300 -0.521 0.000 1.124 631 R HN 1.077 nan 8.270 nan 0.000 0.463 632 G N 2.149 110.815 108.800 -0.224 0.000 2.650 632 G HA2 0.416 4.538 3.960 0.270 0.000 0.310 632 G HA3 0.416 4.538 3.960 0.270 0.000 0.310 632 G C -1.575 173.257 174.900 -0.112 0.000 1.270 632 G CA -0.793 44.230 45.100 -0.129 0.000 0.810 632 G HN 0.490 nan 8.290 nan 0.000 0.493 633 R N -0.834 119.633 120.500 -0.055 0.000 2.574 633 R HA 0.559 5.061 4.340 0.270 0.000 0.288 633 R C -1.613 174.687 176.300 -0.000 0.000 1.004 633 R CA -0.616 55.465 56.100 -0.031 0.000 0.895 633 R CB 2.291 32.573 30.300 -0.030 0.000 1.191 633 R HN 0.407 nan 8.270 nan 0.000 0.444 634 L N 2.919 124.147 121.223 0.008 0.000 2.296 634 L HA 0.554 5.055 4.340 0.270 0.000 0.286 634 L C -1.168 175.704 176.870 0.004 0.000 1.023 634 L CA -0.389 54.469 54.840 0.029 0.000 0.812 634 L CB 1.154 43.234 42.059 0.035 0.000 1.223 634 L HN 0.404 nan 8.230 nan 0.000 0.421 635 K N 4.462 124.858 120.400 -0.007 0.000 2.640 635 K HA 0.821 5.302 4.320 0.270 0.000 0.245 635 K C -1.638 174.820 176.600 -0.236 0.000 0.962 635 K CA -0.088 56.151 56.287 -0.081 0.000 0.896 635 K CB 1.444 33.907 32.500 -0.062 0.000 1.147 635 K HN 0.679 nan 8.250 nan 0.000 0.445 636 A N 4.705 127.350 122.820 -0.292 0.000 2.340 636 A HA 0.749 5.231 4.320 0.270 0.000 0.331 636 A C -2.534 174.817 177.584 -0.388 0.000 1.140 636 A CA -1.994 49.709 52.037 -0.558 0.000 0.801 636 A CB 0.542 19.371 19.000 -0.285 0.000 1.234 636 A HN 0.605 nan 8.150 nan 0.000 0.469 637 P HA 0.202 nan 4.420 nan 0.000 0.260 637 P C 1.062 178.284 177.300 -0.131 0.000 1.172 637 P CA 2.315 65.284 63.100 -0.218 0.000 0.760 637 P CB 0.483 32.087 31.700 -0.160 0.000 0.773 638 G N 1.357 110.099 108.800 -0.096 0.000 2.199 638 G HA2 -0.225 3.897 3.960 0.270 0.000 0.254 638 G HA3 -0.225 3.897 3.960 0.270 0.000 0.254 638 G C 0.147 175.011 174.900 -0.060 0.000 0.982 638 G CA -0.023 45.038 45.100 -0.064 0.000 0.632 638 G HN 0.615 nan 8.290 nan 0.000 0.529 639 K N 0.261 120.615 120.400 -0.076 0.000 2.208 639 K HA 0.703 5.185 4.320 0.270 0.000 0.247 639 K C 0.327 176.892 176.600 -0.058 0.000 0.953 639 K CA -0.457 55.794 56.287 -0.060 0.000 0.837 639 K CB 1.898 34.362 32.500 -0.058 0.000 1.131 639 K HN 0.530 nan 8.250 nan 0.000 0.431 640 K N 1.005 121.380 120.400 -0.041 0.000 2.258 640 K HA 0.130 4.612 4.320 0.270 0.000 0.264 640 K C 0.488 177.067 176.600 -0.034 0.000 1.007 640 K CA -0.555 55.711 56.287 -0.034 0.000 0.941 640 K CB 0.524 33.010 32.500 -0.023 0.000 0.966 640 K HN 0.771 nan 8.250 nan 0.000 0.480 641 E N 0.863 121.044 120.200 -0.031 0.000 2.392 641 E HA 0.099 4.611 4.350 0.270 0.000 0.264 641 E C -0.287 176.306 176.600 -0.012 0.000 1.024 641 E CA -0.097 56.288 56.400 -0.025 0.000 0.903 641 E CB 0.566 30.253 29.700 -0.023 0.000 0.963 641 E HN 0.670 nan 8.360 nan 0.000 0.432 642 S N 3.115 118.811 115.700 -0.006 0.000 2.599 642 S HA 0.335 4.967 4.470 0.270 0.000 0.287 642 S C -0.571 174.036 174.600 0.011 0.000 1.105 642 S CA -1.091 57.114 58.200 0.009 0.000 0.899 642 S CB 1.442 64.650 63.200 0.014 0.000 1.100 642 S HN 0.614 nan 8.310 nan 0.000 0.482 643 C N 3.039 122.357 119.300 0.030 0.000 2.527 643 C HA 0.761 5.382 4.460 0.270 0.000 0.396 643 C C 0.230 175.257 174.990 0.060 0.000 1.289 643 C CA 0.275 59.303 59.018 0.017 0.000 2.047 643 C CB -0.954 26.829 27.740 0.070 0.000 2.568 643 C HN 0.938 nan 8.230 nan 0.000 0.573 644 V N 3.740 123.654 119.914 0.000 0.000 2.962 644 V HA 0.938 5.220 4.120 0.270 0.000 0.313 644 V C -0.047 176.075 176.094 0.046 0.000 1.099 644 V CA -0.662 61.676 62.300 0.063 0.000 0.971 644 V CB 1.328 33.176 31.823 0.042 0.000 1.028 644 V HN 1.186 nan 8.190 nan 0.000 0.430 645 A N 3.522 126.446 122.820 0.174 0.000 2.310 645 A HA 0.903 5.384 4.320 0.270 0.000 0.299 645 A C -0.468 177.173 177.584 0.096 0.000 1.147 645 A CA -0.602 51.541 52.037 0.176 0.000 0.818 645 A CB 0.356 19.513 19.000 0.261 0.000 1.096 645 A HN 0.950 nan 8.150 nan 0.000 0.495 646 I N 1.803 122.421 120.570 0.080 0.000 2.478 646 I HA 0.281 4.613 4.170 0.270 0.000 0.287 646 I C -0.168 176.010 176.117 0.103 0.000 1.042 646 I CA -0.264 61.079 61.300 0.072 0.000 1.067 646 I CB 2.083 40.111 38.000 0.046 0.000 1.233 646 I HN 0.589 nan 8.210 nan 0.000 0.431 647 K N 4.443 124.925 120.400 0.136 0.000 2.183 647 K HA 0.529 5.011 4.320 0.270 0.000 0.274 647 K C -0.210 176.574 176.600 0.306 0.000 1.009 647 K CA -0.450 55.974 56.287 0.229 0.000 0.888 647 K CB 1.653 34.311 32.500 0.264 0.000 1.078 647 K HN 0.683 nan 8.250 nan 0.000 0.459 648 T N 0.242 114.912 114.554 0.193 0.000 2.918 648 T HA 0.572 5.084 4.350 0.270 0.000 0.286 648 T C -0.694 173.879 174.700 -0.211 0.000 1.026 648 T CA -0.993 61.129 62.100 0.038 0.000 1.031 648 T CB 1.213 70.084 68.868 0.004 0.000 1.046 648 T HN 0.349 nan 8.240 nan 0.000 0.479 649 L N 1.727 122.672 121.223 -0.464 0.000 2.442 649 L HA 0.544 5.046 4.340 0.270 0.000 0.261 649 L C -0.215 176.403 176.870 -0.419 0.000 1.000 649 L CA -0.433 53.973 54.840 -0.723 0.000 0.882 649 L CB 0.960 42.103 42.059 -1.527 0.000 1.207 649 L HN 0.726 nan 8.230 nan 0.000 0.443 650 K N 2.083 122.379 120.400 -0.173 0.000 2.440 650 K HA 0.619 5.100 4.320 0.270 0.000 0.252 650 K C 0.566 177.273 176.600 0.179 0.000 1.044 650 K CA -0.302 55.980 56.287 -0.009 0.000 0.962 650 K CB 0.229 32.735 32.500 0.010 0.000 1.269 650 K HN 0.702 nan 8.250 nan 0.000 0.505 651 G N -1.110 107.794 108.800 0.173 0.000 2.732 651 G HA2 0.304 4.425 3.960 0.270 0.000 0.244 651 G HA3 0.304 4.425 3.960 0.270 0.000 0.244 651 G C 0.575 175.561 174.900 0.144 0.000 1.226 651 G CA 0.194 45.393 45.100 0.165 0.000 0.860 651 G HN 0.738 nan 8.290 nan 0.000 0.583 652 G N -1.413 107.375 108.800 -0.021 0.000 2.137 652 G HA2 -0.109 4.013 3.960 0.270 0.000 0.237 652 G HA3 -0.109 4.013 3.960 0.270 0.000 0.237 652 G C 0.068 174.986 174.900 0.030 0.000 1.002 652 G CA 0.881 45.968 45.100 -0.023 0.000 0.702 652 G HN 1.694 nan 8.290 nan 0.000 0.515 653 Y N -0.116 120.179 120.300 -0.009 0.000 2.496 653 Y HA 0.833 5.545 4.550 0.271 0.000 0.331 653 Y C 0.654 176.555 175.900 0.002 0.000 1.140 653 Y CA -1.007 57.096 58.100 0.005 0.000 1.166 653 Y CB 0.677 39.120 38.460 -0.027 0.000 1.249 653 Y HN 0.437 nan 8.280 nan 0.000 0.479 654 T N -1.651 112.982 114.554 0.132 0.000 2.874 654 T HA 0.219 4.730 4.350 0.270 0.000 0.281 654 T C 0.607 175.393 174.700 0.145 0.000 0.994 654 T CA -0.635 61.503 62.100 0.064 0.000 1.015 654 T CB 1.268 70.180 68.868 0.073 0.000 1.028 654 T HN 0.781 nan 8.240 nan 0.000 0.523 655 E N 0.092 120.337 120.200 0.076 0.000 2.204 655 E HA -0.108 4.404 4.350 0.270 0.000 0.194 655 E C 2.421 179.072 176.600 0.085 0.000 0.989 655 E CA 0.433 56.890 56.400 0.095 0.000 0.824 655 E CB -0.075 29.652 29.700 0.046 0.000 0.756 655 E HN 0.537 nan 8.360 nan 0.000 0.477 656 R N 0.739 121.285 120.500 0.076 0.000 2.081 656 R HA -0.116 4.386 4.340 0.270 0.000 0.235 656 R C 2.200 178.550 176.300 0.083 0.000 1.131 656 R CA 1.765 57.907 56.100 0.070 0.000 0.960 656 R CB -0.514 29.828 30.300 0.070 0.000 0.856 656 R HN 0.381 nan 8.270 nan 0.000 0.436 657 Q N -0.568 119.306 119.800 0.123 0.000 2.079 657 Q HA -0.045 4.456 4.340 0.270 0.000 0.200 657 Q C 2.503 178.431 176.000 -0.119 0.000 0.974 657 Q CA 1.953 57.826 55.803 0.117 0.000 0.840 657 Q CB -0.362 28.535 28.738 0.265 0.000 0.898 657 Q HN 0.366 nan 8.270 nan 0.000 0.430 658 R N 0.492 120.984 120.500 -0.012 0.000 2.091 658 R HA -0.212 4.290 4.340 0.270 0.000 0.238 658 R C 2.494 178.768 176.300 -0.044 0.000 1.136 658 R CA 1.899 57.945 56.100 -0.091 0.000 0.959 658 R CB -0.100 30.269 30.300 0.115 0.000 0.856 658 R HN 0.181 nan 8.270 nan 0.000 0.437 659 R N 0.111 120.607 120.500 -0.006 0.000 2.119 659 R HA -0.021 4.481 4.340 0.270 0.000 0.222 659 R C 2.206 178.488 176.300 -0.030 0.000 1.088 659 R CA 1.732 57.825 56.100 -0.010 0.000 0.984 659 R CB -1.541 28.763 30.300 0.006 0.000 0.884 659 R HN 0.672 nan 8.270 nan 0.000 0.447 660 E N 0.023 120.206 120.200 -0.029 0.000 2.047 660 E HA -0.093 4.419 4.350 0.270 0.000 0.191 660 E C 1.813 178.364 176.600 -0.082 0.000 0.987 660 E CA 1.222 57.618 56.400 -0.005 0.000 0.799 660 E CB -0.750 29.021 29.700 0.118 0.000 0.752 660 E HN 0.714 nan 8.360 nan 0.000 0.449 661 F N 0.815 120.472 119.950 -0.488 0.000 2.091 661 F HA -0.094 4.593 4.527 0.267 0.000 0.299 661 F C 2.223 177.870 175.800 -0.254 0.000 1.103 661 F CA 1.937 59.598 58.000 -0.565 0.000 1.228 661 F CB -0.169 38.325 39.000 -0.842 0.000 0.984 661 F HN 0.152 nan 8.300 nan 0.000 0.477 662 L N -0.109 121.006 121.223 -0.180 0.000 2.313 662 L HA -0.126 4.376 4.340 0.270 0.000 0.214 662 L C 2.618 179.380 176.870 -0.180 0.000 1.119 662 L CA 0.971 55.687 54.840 -0.206 0.000 0.809 662 L CB -0.807 41.212 42.059 -0.068 0.000 0.933 662 L HN 0.301 nan 8.230 nan 0.000 0.449 663 S N -0.414 115.209 115.700 -0.128 0.000 2.402 663 S HA -0.312 4.319 4.470 0.270 0.000 0.233 663 S C 1.774 176.309 174.600 -0.108 0.000 1.030 663 S CA 1.681 59.824 58.200 -0.095 0.000 1.003 663 S CB -0.392 62.778 63.200 -0.050 0.000 0.813 663 S HN 0.549 nan 8.310 nan 0.000 0.477 664 E N 1.707 121.826 120.200 -0.134 0.000 2.077 664 E HA -0.110 4.401 4.350 0.270 0.000 0.193 664 E C 2.169 178.693 176.600 -0.126 0.000 0.989 664 E CA 1.000 57.347 56.400 -0.088 0.000 0.800 664 E CB -0.499 29.134 29.700 -0.111 0.000 0.746 664 E HN 0.684 nan 8.360 nan 0.000 0.452 665 A N 0.470 123.171 122.820 -0.198 0.000 1.873 665 A HA -0.150 4.332 4.320 0.270 0.000 0.215 665 A C 2.375 179.847 177.584 -0.187 0.000 1.186 665 A CA 1.677 53.604 52.037 -0.183 0.000 0.616 665 A CB -0.632 18.254 19.000 -0.189 0.000 0.823 665 A HN 0.285 nan 8.150 nan 0.000 0.442 666 S N 0.112 115.708 115.700 -0.174 0.000 2.359 666 S HA -0.211 4.421 4.470 0.270 0.000 0.223 666 S C 1.819 176.255 174.600 -0.274 0.000 1.039 666 S CA 1.819 59.910 58.200 -0.183 0.000 1.042 666 S CB -0.601 62.515 63.200 -0.139 0.000 0.915 666 S HN 0.536 nan 8.310 nan 0.000 0.439 667 I N 1.272 121.669 120.570 -0.289 0.000 2.142 667 I HA -0.234 4.097 4.170 0.270 0.000 0.240 667 I C 2.534 178.162 176.117 -0.815 0.000 1.078 667 I CA 1.331 62.338 61.300 -0.490 0.000 1.343 667 I CB -0.386 37.454 38.000 -0.267 0.000 1.046 667 I HN 0.262 nan 8.210 nan 0.000 0.405 668 M N 0.278 119.546 119.600 -0.552 0.000 2.144 668 M HA -0.172 4.470 4.480 0.270 0.000 0.260 668 M C 2.243 178.291 176.300 -0.421 0.000 1.067 668 M CA 2.020 57.022 55.300 -0.497 0.000 1.095 668 M CB -0.891 31.582 32.600 -0.211 0.000 1.365 668 M HN 0.422 nan 8.290 nan 0.000 0.406 669 G N -0.619 107.970 108.800 -0.351 0.000 2.559 669 G HA2 -0.171 3.951 3.960 0.270 0.000 0.216 669 G HA3 -0.171 3.951 3.960 0.270 0.000 0.216 669 G C 1.275 175.987 174.900 -0.313 0.000 1.126 669 G CA 0.249 45.195 45.100 -0.257 0.000 0.778 669 G HN 0.516 nan 8.290 nan 0.000 0.543 670 Q N -0.853 118.608 119.800 -0.566 0.000 2.432 670 Q HA 0.215 4.717 4.340 0.270 0.000 0.205 670 Q C -0.220 175.547 176.000 -0.389 0.000 0.945 670 Q CA 0.137 55.590 55.803 -0.583 0.000 0.924 670 Q CB 0.216 28.437 28.738 -0.861 0.000 1.016 670 Q HN 0.559 nan 8.270 nan 0.000 0.503 671 F N -0.072 119.807 119.950 -0.119 0.000 2.522 671 F HA 0.453 5.138 4.527 0.263 0.000 0.324 671 F C -0.032 175.738 175.800 -0.050 0.000 1.077 671 F CA -1.187 56.812 58.000 -0.002 0.000 0.944 671 F CB 1.789 40.733 39.000 -0.094 0.000 1.175 671 F HN -0.210 nan 8.300 nan 0.000 0.468 672 E N 2.763 123.051 120.200 0.147 0.000 2.317 672 E HA 0.216 4.728 4.350 0.270 0.000 0.270 672 E C -1.901 174.545 176.600 -0.257 0.000 0.899 672 E CA -0.504 55.872 56.400 -0.040 0.000 0.814 672 E CB 1.304 31.005 29.700 0.001 0.000 1.296 672 E HN 0.755 nan 8.360 nan 0.000 0.404 673 H N 4.682 123.506 119.070 -0.409 0.000 3.121 673 H HA 0.183 4.903 4.556 0.273 0.000 0.337 673 H C -2.424 172.742 175.328 -0.270 0.000 1.198 673 H CA -1.298 54.446 56.048 -0.508 0.000 1.274 673 H CB 2.218 31.361 29.762 -1.031 0.000 1.954 673 H HN 0.336 nan 8.280 nan 0.000 0.531 674 P HA -0.026 nan 4.420 nan 0.000 0.228 674 P C -0.062 177.221 177.300 -0.028 0.000 1.151 674 P CA 0.941 63.921 63.100 -0.199 0.000 0.770 674 P CB 0.258 31.806 31.700 -0.253 0.000 0.786 675 N N -0.650 118.175 118.700 0.207 0.000 2.328 675 N HA 0.158 5.059 4.740 0.270 0.000 0.247 675 N C -0.424 175.149 175.510 0.105 0.000 1.165 675 N CA -0.098 53.046 53.050 0.156 0.000 0.873 675 N CB 0.431 39.015 38.487 0.162 0.000 1.125 675 N HN 0.019 nan 8.380 nan 0.000 0.513 676 I N 1.113 121.739 120.570 0.093 0.000 2.498 676 I HA 0.301 4.632 4.170 0.270 0.000 0.290 676 I C 0.086 176.262 176.117 0.099 0.000 1.032 676 I CA -1.243 60.117 61.300 0.100 0.000 1.073 676 I CB 1.748 39.756 38.000 0.013 0.000 1.251 676 I HN 0.078 nan 8.210 nan 0.000 0.426 677 I N 5.839 126.509 120.570 0.166 0.000 2.741 677 I HA -0.019 4.313 4.170 0.270 0.000 0.288 677 I C 0.741 176.900 176.117 0.070 0.000 1.192 677 I CA 0.098 61.466 61.300 0.113 0.000 1.426 677 I CB 0.277 38.369 38.000 0.154 0.000 1.367 677 I HN 0.645 nan 8.210 nan 0.000 0.563 678 R N 6.922 127.440 120.500 0.031 0.000 2.308 678 R HA 0.307 4.809 4.340 0.270 0.000 0.305 678 R C -0.954 175.349 176.300 0.004 0.000 1.053 678 R CA -0.758 55.345 56.100 0.005 0.000 0.957 678 R CB 1.010 31.306 30.300 -0.006 0.000 1.022 678 R HN 0.658 nan 8.270 nan 0.000 0.461 679 L N 4.132 125.342 121.223 -0.021 0.000 2.331 679 L HA 0.147 4.649 4.340 0.270 0.000 0.278 679 L C 0.646 177.504 176.870 -0.021 0.000 1.106 679 L CA 0.499 55.322 54.840 -0.029 0.000 0.824 679 L CB 1.258 43.276 42.059 -0.068 0.000 1.142 679 L HN 0.752 nan 8.230 nan 0.000 0.443 680 E N 3.570 123.766 120.200 -0.007 0.000 2.166 680 E HA 0.322 4.834 4.350 0.270 0.000 0.192 680 E C 0.647 177.245 176.600 -0.002 0.000 0.967 680 E CA 0.738 57.139 56.400 0.002 0.000 0.840 680 E CB 0.489 30.200 29.700 0.018 0.000 0.795 680 E HN 0.865 nan 8.360 nan 0.000 0.470 681 G N 0.128 108.921 108.800 -0.011 0.000 2.327 681 G HA2 0.288 4.410 3.960 0.270 0.000 0.291 681 G HA3 0.288 4.410 3.960 0.270 0.000 0.291 681 G C -1.368 173.518 174.900 -0.023 0.000 1.290 681 G CA -0.310 44.780 45.100 -0.017 0.000 0.857 681 G HN 0.180 nan 8.290 nan 0.000 0.520 682 V N -2.729 117.171 119.914 -0.023 0.000 2.914 682 V HA 0.910 5.191 4.120 0.270 0.000 0.314 682 V C -0.599 175.488 176.094 -0.011 0.000 1.084 682 V CA -1.117 61.171 62.300 -0.020 0.000 0.963 682 V CB 1.766 33.567 31.823 -0.036 0.000 1.025 682 V HN 1.117 nan 8.190 nan 0.000 0.432 683 V N 3.333 123.249 119.914 0.003 0.000 2.350 683 V HA 0.528 4.810 4.120 0.270 0.000 0.285 683 V C 1.021 177.118 176.094 0.004 0.000 1.014 683 V CA 0.608 62.904 62.300 -0.006 0.000 0.831 683 V CB 1.009 32.829 31.823 -0.005 0.000 1.000 683 V HN 1.223 nan 8.190 nan 0.000 0.433 684 T N 0.003 114.554 114.554 -0.005 0.000 2.954 684 T HA 0.081 4.593 4.350 0.270 0.000 0.252 684 T C 0.784 175.486 174.700 0.003 0.000 0.983 684 T CA 0.127 62.229 62.100 0.003 0.000 0.941 684 T CB -0.145 68.724 68.868 0.001 0.000 1.141 684 T HN 0.490 nan 8.240 nan 0.000 0.500 685 N N 1.373 120.067 118.700 -0.009 0.000 2.322 685 N HA 0.415 5.317 4.740 0.270 0.000 0.216 685 N C -0.305 175.200 175.510 -0.009 0.000 1.144 685 N CA -0.283 52.761 53.050 -0.009 0.000 0.830 685 N CB 0.486 38.961 38.487 -0.021 0.000 1.034 685 N HN 0.225 nan 8.380 nan 0.000 0.484 686 S N 0.287 115.984 115.700 -0.004 0.000 2.656 686 S HA 0.640 5.272 4.470 0.270 0.000 0.273 686 S C -1.887 172.718 174.600 0.009 0.000 1.168 686 S CA -0.816 57.382 58.200 -0.004 0.000 0.817 686 S CB 1.062 64.251 63.200 -0.018 0.000 1.146 686 S HN 0.129 nan 8.310 nan 0.000 0.475 687 M N 3.401 123.007 119.600 0.009 0.000 2.393 687 M HA 0.741 5.382 4.480 0.270 0.000 0.316 687 M C -2.661 173.641 176.300 0.005 0.000 1.087 687 M CA -1.368 53.942 55.300 0.017 0.000 0.937 687 M CB 1.431 34.051 32.600 0.033 0.000 1.668 687 M HN 0.429 nan 8.290 nan 0.000 0.438 688 P HA 0.275 nan 4.420 nan 0.000 0.276 688 P C -1.007 176.270 177.300 -0.039 0.000 1.252 688 P CA -0.532 62.553 63.100 -0.025 0.000 0.802 688 P CB 0.626 32.300 31.700 -0.043 0.000 1.035 689 V N 1.887 121.740 119.914 -0.101 0.000 2.655 689 V HA 0.125 4.406 4.120 0.270 0.000 0.300 689 V C 0.754 176.862 176.094 0.024 0.000 1.044 689 V CA 0.560 62.818 62.300 -0.069 0.000 1.095 689 V CB -0.159 31.555 31.823 -0.183 0.000 0.952 689 V HN 0.505 nan 8.190 nan 0.000 0.485 690 M N 5.502 125.171 119.600 0.115 0.000 2.501 690 M HA 0.605 5.246 4.480 0.270 0.000 0.293 690 M C -1.207 175.172 176.300 0.131 0.000 1.192 690 M CA -0.378 55.017 55.300 0.160 0.000 0.886 690 M CB 2.707 35.351 32.600 0.074 0.000 1.710 690 M HN 0.355 nan 8.290 nan 0.000 0.457 691 I N 3.026 123.653 120.570 0.095 0.000 2.406 691 I HA 0.442 4.773 4.170 0.270 0.000 0.290 691 I C -1.393 174.728 176.117 0.007 0.000 0.999 691 I CA -0.802 60.476 61.300 -0.037 0.000 1.124 691 I CB 1.676 39.547 38.000 -0.216 0.000 1.289 691 I HN 0.422 nan 8.210 nan 0.000 0.441 692 L N 6.201 127.427 121.223 0.004 0.000 2.313 692 L HA 0.606 5.108 4.340 0.270 0.000 0.283 692 L C 0.396 177.278 176.870 0.021 0.000 1.013 692 L CA -0.096 54.759 54.840 0.025 0.000 0.816 692 L CB 1.875 43.951 42.059 0.028 0.000 1.236 692 L HN 0.683 nan 8.230 nan 0.000 0.419 693 T N -1.546 113.035 114.554 0.044 0.000 2.883 693 T HA 0.592 5.103 4.350 0.270 0.000 0.284 693 T C -0.261 174.483 174.700 0.073 0.000 1.041 693 T CA -0.983 61.145 62.100 0.048 0.000 1.007 693 T CB 1.307 70.208 68.868 0.055 0.000 1.220 693 T HN 0.621 nan 8.240 nan 0.000 0.552 694 E N 0.331 120.569 120.200 0.063 0.000 2.436 694 E HA 0.145 4.656 4.350 0.270 0.000 0.262 694 E C -1.145 175.539 176.600 0.140 0.000 1.063 694 E CA -0.721 55.727 56.400 0.080 0.000 0.944 694 E CB 0.220 29.943 29.700 0.038 0.000 0.950 694 E HN 0.495 nan 8.360 nan 0.000 0.444 695 F N 3.406 123.354 119.950 -0.004 0.000 2.411 695 F HA 0.267 4.955 4.527 0.269 0.000 0.350 695 F C -0.515 175.275 175.800 -0.016 0.000 1.114 695 F CA -1.186 56.812 58.000 -0.004 0.000 1.135 695 F CB 1.026 40.025 39.000 -0.001 0.000 1.120 695 F HN 0.374 nan 8.300 nan 0.000 0.495 696 M N 6.083 125.303 119.600 -0.634 0.000 2.055 696 M HA 0.187 4.829 4.480 0.270 0.000 0.347 696 M C 0.710 176.418 176.300 -0.986 0.000 1.123 696 M CA -0.196 54.746 55.300 -0.597 0.000 1.035 696 M CB 0.971 33.381 32.600 -0.316 0.000 1.484 696 M HN 0.607 nan 8.290 nan 0.000 0.428 697 E N 1.120 120.795 120.200 -0.875 0.000 2.268 697 E HA -0.097 4.415 4.350 0.270 0.000 0.195 697 E C 0.948 177.324 176.600 -0.373 0.000 0.995 697 E CA 1.030 57.009 56.400 -0.702 0.000 0.836 697 E CB 0.161 29.717 29.700 -0.240 0.000 0.763 697 E HN 0.524 nan 8.360 nan 0.000 0.491 698 N N -0.251 118.203 118.700 -0.409 0.000 2.236 698 N HA 0.125 5.026 4.740 0.270 0.000 0.196 698 N C 0.646 175.975 175.510 -0.301 0.000 1.114 698 N CA 0.803 53.603 53.050 -0.416 0.000 0.859 698 N CB 1.026 38.923 38.487 -0.982 0.000 0.982 698 N HN 0.177 nan 8.380 nan 0.000 0.493 699 G N 1.148 109.793 108.800 -0.258 0.000 2.562 699 G HA2 -0.234 3.888 3.960 0.270 0.000 0.250 699 G HA3 -0.234 3.888 3.960 0.270 0.000 0.250 699 G C -0.232 174.620 174.900 -0.079 0.000 1.269 699 G CA -0.208 44.822 45.100 -0.116 0.000 0.919 699 G HN 0.458 nan 8.290 nan 0.000 0.574 700 A N -0.815 122.009 122.820 0.006 0.000 2.440 700 A HA 0.609 5.091 4.320 0.270 0.000 0.251 700 A C 1.504 179.142 177.584 0.090 0.000 1.089 700 A CA 0.715 52.770 52.037 0.029 0.000 0.779 700 A CB 0.928 19.954 19.000 0.043 0.000 1.022 700 A HN 2.003 nan 8.150 nan 0.000 0.492 701 L N 1.890 123.159 121.223 0.077 0.000 2.083 701 L HA -0.137 4.365 4.340 0.270 0.000 0.209 701 L C 2.151 179.139 176.870 0.195 0.000 1.083 701 L CA 2.809 57.741 54.840 0.152 0.000 0.752 701 L CB -0.639 41.470 42.059 0.084 0.000 0.899 701 L HN 0.905 nan 8.230 nan 0.000 0.433 702 D N -1.128 119.357 120.400 0.142 0.000 2.084 702 D HA -0.212 4.590 4.640 0.270 0.000 0.194 702 D C 1.930 178.325 176.300 0.159 0.000 0.990 702 D CA 1.872 55.960 54.000 0.145 0.000 0.826 702 D CB -0.817 40.068 40.800 0.141 0.000 0.971 702 D HN 0.520 nan 8.370 nan 0.000 0.453 703 S N -0.034 115.761 115.700 0.158 0.000 2.383 703 S HA -0.139 4.492 4.470 0.270 0.000 0.227 703 S C 2.066 176.784 174.600 0.196 0.000 1.026 703 S CA 0.592 58.885 58.200 0.154 0.000 0.981 703 S CB -1.159 62.123 63.200 0.136 0.000 0.818 703 S HN 0.267 nan 8.310 nan 0.000 0.472 704 F N 2.580 122.588 119.950 0.097 0.000 2.126 704 F HA 0.055 4.742 4.527 0.267 0.000 0.299 704 F C 1.891 177.809 175.800 0.197 0.000 1.096 704 F CA 1.030 59.108 58.000 0.129 0.000 1.255 704 F CB -0.430 38.637 39.000 0.111 0.000 0.997 704 F HN 0.141 nan 8.300 nan 0.000 0.479 705 L N -0.392 120.930 121.223 0.164 0.000 2.109 705 L HA -0.142 4.359 4.340 0.270 0.000 0.207 705 L C 2.667 179.633 176.870 0.162 0.000 1.086 705 L CA 1.088 56.036 54.840 0.180 0.000 0.760 705 L CB -0.572 41.606 42.059 0.198 0.000 0.910 705 L HN 0.016 nan 8.230 nan 0.000 0.437 706 R N -0.264 120.306 120.500 0.115 0.000 2.081 706 R HA -0.186 4.316 4.340 0.270 0.000 0.235 706 R C 2.204 178.496 176.300 -0.013 0.000 1.131 706 R CA 1.176 57.318 56.100 0.069 0.000 0.960 706 R CB -0.505 29.842 30.300 0.078 0.000 0.856 706 R HN 0.173 nan 8.270 nan 0.000 0.436 707 L N 1.363 122.567 121.223 -0.032 0.000 2.127 707 L HA -0.130 4.371 4.340 0.270 0.000 0.211 707 L C 0.567 177.321 176.870 -0.192 0.000 1.089 707 L CA 1.765 56.554 54.840 -0.085 0.000 0.757 707 L CB -0.132 41.896 42.059 -0.051 0.000 0.899 707 L HN 0.130 nan 8.230 nan 0.000 0.434 708 N N 0.164 118.695 118.700 -0.281 0.000 2.538 708 N HA 0.033 4.935 4.740 0.270 0.000 0.291 708 N C -0.613 174.610 175.510 -0.478 0.000 1.323 708 N CA -0.161 52.616 53.050 -0.454 0.000 0.934 708 N CB -0.016 38.012 38.487 -0.764 0.000 1.255 708 N HN 0.250 nan 8.380 nan 0.000 0.509 709 D N 0.312 120.458 120.400 -0.424 0.000 2.434 709 D HA 0.114 4.916 4.640 0.270 0.000 0.252 709 D C 1.371 177.058 176.300 -1.022 0.000 1.185 709 D CA 1.174 54.755 54.000 -0.699 0.000 0.886 709 D CB 0.300 40.886 40.800 -0.356 0.000 1.148 709 D HN 0.549 nan 8.370 nan 0.000 0.483 710 G N 3.817 111.407 108.800 -2.017 0.000 2.179 710 G HA2 -0.337 3.785 3.960 0.270 0.000 0.260 710 G HA3 -0.337 3.785 3.960 0.270 0.000 0.260 710 G C 0.871 175.418 174.900 -0.590 0.000 0.977 710 G CA 0.618 45.054 45.100 -1.108 0.000 0.641 710 G HN 0.583 nan 8.290 nan 0.000 0.533 711 Q N -1.156 118.272 119.800 -0.620 0.000 2.319 711 Q HA 0.416 4.918 4.340 0.270 0.000 0.209 711 Q C 0.340 176.123 176.000 -0.361 0.000 0.884 711 Q CA 0.035 55.554 55.803 -0.472 0.000 0.938 711 Q CB 0.517 28.885 28.738 -0.617 0.000 1.098 711 Q HN 0.590 nan 8.270 nan 0.000 0.517 712 F N 0.958 121.029 119.950 0.202 0.000 2.450 712 F HA 0.271 4.959 4.527 0.268 0.000 0.332 712 F C 0.983 176.898 175.800 0.192 0.000 1.093 712 F CA -1.333 56.782 58.000 0.192 0.000 1.003 712 F CB 1.363 40.479 39.000 0.194 0.000 1.151 712 F HN -0.156 nan 8.300 nan 0.000 0.474 713 T N -1.141 113.595 114.554 0.303 0.000 2.813 713 T HA 0.119 4.631 4.350 0.270 0.000 0.297 713 T C 1.119 175.904 174.700 0.142 0.000 1.036 713 T CA -0.841 61.367 62.100 0.179 0.000 1.044 713 T CB 1.226 70.164 68.868 0.117 0.000 0.993 713 T HN 0.376 nan 8.240 nan 0.000 0.535 714 V N 1.593 121.562 119.914 0.093 0.000 2.324 714 V HA -0.157 4.125 4.120 0.270 0.000 0.250 714 V C 2.600 178.712 176.094 0.029 0.000 1.060 714 V CA 1.491 63.819 62.300 0.047 0.000 1.042 714 V CB -0.853 30.990 31.823 0.033 0.000 0.650 714 V HN 0.789 nan 8.190 nan 0.000 0.450 715 I N -0.328 120.264 120.570 0.036 0.000 2.286 715 I HA -0.240 4.092 4.170 0.270 0.000 0.248 715 I C 2.566 178.691 176.117 0.014 0.000 1.115 715 I CA 1.622 62.935 61.300 0.022 0.000 1.392 715 I CB -1.032 36.982 38.000 0.025 0.000 1.065 715 I HN 0.468 nan 8.210 nan 0.000 0.418 716 Q N 0.290 120.106 119.800 0.027 0.000 2.046 716 Q HA -0.154 4.348 4.340 0.270 0.000 0.200 716 Q C 2.424 178.400 176.000 -0.041 0.000 0.975 716 Q CA 1.247 57.044 55.803 -0.009 0.000 0.836 716 Q CB -0.091 28.652 28.738 0.010 0.000 0.896 716 Q HN 0.468 nan 8.270 nan 0.000 0.428 717 L N -0.137 121.072 121.223 -0.023 0.000 2.083 717 L HA -0.168 4.333 4.340 0.270 0.000 0.209 717 L C 2.307 179.145 176.870 -0.053 0.000 1.083 717 L CA 0.667 55.464 54.840 -0.072 0.000 0.752 717 L CB -0.414 41.573 42.059 -0.120 0.000 0.899 717 L HN 0.094 nan 8.230 nan 0.000 0.433 718 V N 0.161 120.059 119.914 -0.026 0.000 2.427 718 V HA -0.161 4.121 4.120 0.270 0.000 0.248 718 V C 2.622 178.718 176.094 0.004 0.000 1.051 718 V CA 1.855 64.151 62.300 -0.006 0.000 1.048 718 V CB -1.122 30.703 31.823 0.002 0.000 0.666 718 V HN 0.557 nan 8.190 nan 0.000 0.456 719 G N -0.471 108.323 108.800 -0.009 0.000 2.418 719 G HA2 -0.273 3.849 3.960 0.270 0.000 0.217 719 G HA3 -0.273 3.849 3.960 0.270 0.000 0.217 719 G C 1.619 176.512 174.900 -0.013 0.000 1.158 719 G CA 1.102 46.196 45.100 -0.011 0.000 0.771 719 G HN 0.429 nan 8.290 nan 0.000 0.545 720 M N -0.109 119.472 119.600 -0.032 0.000 2.086 720 M HA 0.051 4.693 4.480 0.270 0.000 0.261 720 M C 2.553 178.864 176.300 0.019 0.000 1.067 720 M CA 1.139 56.421 55.300 -0.029 0.000 1.116 720 M CB -0.401 32.164 32.600 -0.057 0.000 1.348 720 M HN 0.123 nan 8.290 nan 0.000 0.407 721 L N -0.756 120.487 121.223 0.033 0.000 2.141 721 L HA -0.176 4.325 4.340 0.270 0.000 0.209 721 L C 2.802 179.790 176.870 0.197 0.000 1.094 721 L CA 0.820 55.730 54.840 0.117 0.000 0.763 721 L CB -0.649 41.460 42.059 0.083 0.000 0.908 721 L HN 0.313 nan 8.230 nan 0.000 0.437 722 R N 0.589 121.153 120.500 0.106 0.000 2.092 722 R HA -0.112 4.390 4.340 0.270 0.000 0.231 722 R C 2.109 178.450 176.300 0.069 0.000 1.119 722 R CA 1.560 57.708 56.100 0.080 0.000 0.970 722 R CB -0.622 29.703 30.300 0.043 0.000 0.864 722 R HN 0.383 nan 8.270 nan 0.000 0.440 723 G N 0.934 109.767 108.800 0.056 0.000 2.421 723 G HA2 -0.205 3.917 3.960 0.270 0.000 0.216 723 G HA3 -0.205 3.917 3.960 0.270 0.000 0.216 723 G C 1.674 176.609 174.900 0.059 0.000 1.171 723 G CA 0.686 45.813 45.100 0.046 0.000 0.775 723 G HN 0.300 nan 8.290 nan 0.000 0.543 724 I N 1.435 122.060 120.570 0.091 0.000 2.226 724 I HA -0.148 4.184 4.170 0.270 0.000 0.245 724 I C 3.243 179.401 176.117 0.068 0.000 1.100 724 I CA 1.030 62.398 61.300 0.114 0.000 1.374 724 I CB -0.139 37.985 38.000 0.207 0.000 1.057 724 I HN 0.232 nan 8.210 nan 0.000 0.413 725 A N -0.512 122.353 122.820 0.074 0.000 1.969 725 A HA -0.207 4.275 4.320 0.270 0.000 0.218 725 A C 2.473 179.973 177.584 -0.140 0.000 1.169 725 A CA 2.028 53.963 52.037 -0.171 0.000 0.635 725 A CB -0.687 18.198 19.000 -0.191 0.000 0.810 725 A HN 0.388 nan 8.150 nan 0.000 0.445 726 S N -0.520 115.158 115.700 -0.036 0.000 2.368 726 S HA -0.006 4.626 4.470 0.270 0.000 0.224 726 S C 2.073 176.591 174.600 -0.137 0.000 1.029 726 S CA 1.637 59.843 58.200 0.010 0.000 0.988 726 S CB -0.697 62.585 63.200 0.137 0.000 0.838 726 S HN 0.671 nan 8.310 nan 0.000 0.462 727 G N 1.938 110.642 108.800 -0.161 0.000 2.476 727 G HA2 -0.214 3.907 3.960 0.270 0.000 0.218 727 G HA3 -0.214 3.907 3.960 0.270 0.000 0.218 727 G C 1.478 176.186 174.900 -0.319 0.000 1.164 727 G CA 1.254 46.169 45.100 -0.308 0.000 0.768 727 G HN 0.433 nan 8.290 nan 0.000 0.560 728 M N 0.079 119.439 119.600 -0.400 0.000 2.175 728 M HA 0.047 4.689 4.480 0.270 0.000 0.264 728 M C 2.386 178.295 176.300 -0.651 0.000 1.063 728 M CA 0.965 55.835 55.300 -0.716 0.000 1.119 728 M CB -1.086 30.629 32.600 -1.475 0.000 1.377 728 M HN 0.299 nan 8.290 nan 0.000 0.415 729 R N -0.618 119.639 120.500 -0.405 0.000 2.103 729 R HA -0.239 4.262 4.340 0.270 0.000 0.242 729 R C 2.318 178.564 176.300 -0.090 0.000 1.142 729 R CA 1.822 57.861 56.100 -0.102 0.000 0.960 729 R CB -0.487 29.814 30.300 0.002 0.000 0.858 729 R HN 0.366 nan 8.270 nan 0.000 0.439 730 Y N 0.906 121.022 120.300 -0.305 0.000 2.163 730 Y HA -0.158 4.551 4.550 0.266 0.000 0.288 730 Y C 1.859 177.596 175.900 -0.272 0.000 1.136 730 Y CA 1.669 59.583 58.100 -0.310 0.000 1.147 730 Y CB -0.236 37.838 38.460 -0.642 0.000 0.987 730 Y HN 0.024 nan 8.280 nan 0.000 0.509 731 L N -0.163 120.863 121.223 -0.328 0.000 2.046 731 L HA -0.213 4.289 4.340 0.270 0.000 0.208 731 L C 2.825 179.600 176.870 -0.159 0.000 1.077 731 L CA 1.200 55.844 54.840 -0.325 0.000 0.747 731 L CB -1.059 40.950 42.059 -0.083 0.000 0.896 731 L HN 0.349 nan 8.230 nan 0.000 0.432 732 A N 0.027 122.790 122.820 -0.094 0.000 1.908 732 A HA -0.272 4.210 4.320 0.270 0.000 0.218 732 A C 2.187 179.756 177.584 -0.025 0.000 1.181 732 A CA 1.981 54.027 52.037 0.015 0.000 0.627 732 A CB -0.512 18.571 19.000 0.139 0.000 0.818 732 A HN 0.411 nan 8.150 nan 0.000 0.445 733 E N -0.360 119.784 120.200 -0.093 0.000 2.118 733 E HA -0.146 4.365 4.350 0.270 0.000 0.195 733 E C 1.642 178.158 176.600 -0.139 0.000 0.992 733 E CA 1.365 57.704 56.400 -0.102 0.000 0.804 733 E CB -0.243 29.387 29.700 -0.115 0.000 0.741 733 E HN 0.452 nan 8.360 nan 0.000 0.458 734 M N 0.226 119.677 119.600 -0.248 0.000 2.682 734 M HA 0.112 4.754 4.480 0.270 0.000 0.235 734 M C 0.390 176.691 176.300 0.001 0.000 1.114 734 M CA 0.516 55.716 55.300 -0.167 0.000 1.053 734 M CB -0.625 31.796 32.600 -0.297 0.000 1.599 734 M HN -0.008 nan 8.290 nan 0.000 0.520 735 S N 0.109 115.816 115.700 0.012 0.000 3.533 735 S HA -0.217 4.415 4.470 0.270 0.000 0.347 735 S C -0.213 174.461 174.600 0.123 0.000 1.101 735 S CA 0.637 58.874 58.200 0.062 0.000 1.009 735 S CB -2.206 61.027 63.200 0.054 0.000 0.916 735 S HN 0.656 nan 8.310 nan 0.000 0.496 736 Y N 1.246 121.552 120.300 0.010 0.000 2.335 736 Y HA 0.533 5.243 4.550 0.267 0.000 0.339 736 Y C -0.111 175.838 175.900 0.083 0.000 0.987 736 Y CA -0.749 57.393 58.100 0.070 0.000 1.140 736 Y CB 0.925 39.439 38.460 0.091 0.000 1.173 736 Y HN 0.044 nan 8.280 nan 0.000 0.486 737 V N 7.009 126.664 119.914 -0.431 0.000 2.383 737 V HA 0.056 4.337 4.120 0.270 0.000 0.275 737 V C 1.046 176.886 176.094 -0.423 0.000 1.036 737 V CA -0.369 61.793 62.300 -0.229 0.000 0.889 737 V CB 0.972 32.750 31.823 -0.074 0.000 0.985 737 V HN 0.913 nan 8.190 nan 0.000 0.459 738 H N 5.432 124.430 119.070 -0.121 0.000 2.343 738 H HA 0.006 4.700 4.556 0.230 0.000 0.303 738 H C 1.589 176.899 175.328 -0.030 0.000 1.068 738 H CA 1.996 58.042 56.048 -0.004 0.000 1.359 738 H CB 0.403 30.234 29.762 0.116 0.000 1.402 738 H HN 0.753 nan 8.280 nan 0.000 0.515 739 R N -1.005 119.649 120.500 0.257 0.000 3.746 739 R HA -0.184 4.318 4.340 0.270 0.000 0.465 739 R C -0.226 176.317 176.300 0.405 0.000 0.725 739 R CA 1.450 57.703 56.100 0.256 0.000 1.545 739 R CB -1.554 28.688 30.300 -0.098 0.000 2.197 739 R HN 0.330 nan 8.270 nan 0.000 0.438 740 D N 0.462 121.162 120.400 0.500 0.000 2.895 740 D HA 0.175 4.976 4.640 0.270 0.000 0.350 740 D C -1.110 175.284 176.300 0.158 0.000 1.389 740 D CA -0.428 53.767 54.000 0.325 0.000 0.812 740 D CB 0.417 41.360 40.800 0.238 0.000 1.164 740 D HN 0.052 nan 8.370 nan 0.000 0.455 741 L N 1.613 122.879 121.223 0.071 0.000 2.369 741 L HA 0.671 5.172 4.340 0.270 0.000 0.279 741 L C -0.643 176.181 176.870 -0.076 0.000 1.108 741 L CA 0.076 54.807 54.840 -0.182 0.000 0.852 741 L CB 0.270 42.294 42.059 -0.058 0.000 1.169 741 L HN 0.175 nan 8.230 nan 0.000 0.452 742 A N 3.977 126.669 122.820 -0.214 0.000 2.604 742 A HA 0.713 5.195 4.320 0.270 0.000 0.295 742 A C 0.516 178.031 177.584 -0.114 0.000 1.067 742 A CA -0.154 51.701 52.037 -0.304 0.000 0.683 742 A CB 0.711 19.094 19.000 -1.028 0.000 1.281 742 A HN 0.991 nan 8.150 nan 0.000 0.407 743 A N 0.949 123.798 122.820 0.047 0.000 1.978 743 A HA -0.143 4.339 4.320 0.270 0.000 0.220 743 A C 1.943 179.529 177.584 0.004 0.000 1.170 743 A CA 1.907 53.972 52.037 0.047 0.000 0.636 743 A CB -0.608 18.462 19.000 0.117 0.000 0.810 743 A HN 1.066 nan 8.150 nan 0.000 0.448 744 R N -0.855 119.623 120.500 -0.037 0.000 2.249 744 R HA -0.068 4.434 4.340 0.270 0.000 0.230 744 R C 0.505 176.769 176.300 -0.061 0.000 1.121 744 R CA 1.606 57.679 56.100 -0.044 0.000 0.997 744 R CB -0.458 29.793 30.300 -0.082 0.000 0.867 744 R HN 0.336 nan 8.270 nan 0.000 0.465 745 N N 0.314 118.956 118.700 -0.097 0.000 2.230 745 N HA 0.161 5.063 4.740 0.270 0.000 0.202 745 N C -0.585 174.878 175.510 -0.078 0.000 1.119 745 N CA 0.074 53.071 53.050 -0.087 0.000 0.851 745 N CB 0.577 38.999 38.487 -0.110 0.000 0.990 745 N HN 0.114 nan 8.380 nan 0.000 0.497 746 I N 1.919 122.454 120.570 -0.058 0.000 2.331 746 I HA 0.310 4.642 4.170 0.270 0.000 0.292 746 I C 0.303 176.397 176.117 -0.038 0.000 0.998 746 I CA -0.518 60.756 61.300 -0.043 0.000 1.267 746 I CB 0.934 38.917 38.000 -0.028 0.000 1.386 746 I HN -0.219 nan 8.210 nan 0.000 0.476 747 L N 6.186 127.379 121.223 -0.050 0.000 2.334 747 L HA 0.700 5.202 4.340 0.270 0.000 0.272 747 L C -0.471 176.321 176.870 -0.130 0.000 1.020 747 L CA -1.011 53.777 54.840 -0.086 0.000 0.812 747 L CB 2.136 44.148 42.059 -0.079 0.000 1.264 747 L HN 0.184 nan 8.230 nan 0.000 0.439 748 V N 1.180 120.963 119.914 -0.217 0.000 2.483 748 V HA 0.318 4.599 4.120 0.270 0.000 0.297 748 V C -0.313 175.569 176.094 -0.353 0.000 1.027 748 V CA -0.887 61.234 62.300 -0.298 0.000 0.855 748 V CB 1.600 33.142 31.823 -0.468 0.000 0.995 748 V HN 0.907 nan 8.190 nan 0.000 0.424 749 N N 2.873 121.407 118.700 -0.276 0.000 2.418 749 N HA 0.160 5.061 4.740 0.270 0.000 0.283 749 N C 1.345 176.710 175.510 -0.242 0.000 1.267 749 N CA -0.039 52.855 53.050 -0.259 0.000 0.975 749 N CB 0.575 38.956 38.487 -0.176 0.000 1.167 749 N HN 0.529 nan 8.380 nan 0.000 0.581 750 S N -1.447 114.152 115.700 -0.168 0.000 2.474 750 S HA -0.044 4.588 4.470 0.270 0.000 0.235 750 S C 0.548 175.104 174.600 -0.073 0.000 0.997 750 S CA 0.370 58.507 58.200 -0.104 0.000 0.949 750 S CB -0.552 62.621 63.200 -0.044 0.000 0.766 750 S HN 0.584 nan 8.310 nan 0.000 0.517 751 N N 1.277 119.926 118.700 -0.085 0.000 2.270 751 N HA 0.337 5.239 4.740 0.270 0.000 0.198 751 N C 0.274 175.726 175.510 -0.096 0.000 1.117 751 N CA 0.233 53.243 53.050 -0.067 0.000 0.845 751 N CB 0.191 38.646 38.487 -0.054 0.000 0.980 751 N HN 0.422 nan 8.380 nan 0.000 0.486 752 L N -0.952 120.184 121.223 -0.145 0.000 4.560 752 L HA -0.188 4.314 4.340 0.270 0.000 0.415 752 L C -0.578 176.201 176.870 -0.150 0.000 1.123 752 L CA 0.016 54.746 54.840 -0.184 0.000 0.991 752 L CB -2.048 39.894 42.059 -0.195 0.000 2.127 752 L HN -0.129 nan 8.230 nan 0.000 0.765 753 V N 0.397 120.234 119.914 -0.128 0.000 2.508 753 V HA 0.092 4.374 4.120 0.270 0.000 0.281 753 V C 0.889 176.922 176.094 -0.103 0.000 1.041 753 V CA -0.062 62.181 62.300 -0.096 0.000 1.016 753 V CB 1.260 33.035 31.823 -0.080 0.000 0.984 753 V HN 0.322 nan 8.190 nan 0.000 0.478 754 C N 6.562 125.819 119.300 -0.071 0.000 2.330 754 C HA 0.553 5.175 4.460 0.270 0.000 0.344 754 C C 0.396 175.370 174.990 -0.027 0.000 1.273 754 C CA -0.970 58.014 59.018 -0.056 0.000 1.879 754 C CB -0.200 27.519 27.740 -0.034 0.000 2.376 754 C HN 0.847 nan 8.230 nan 0.000 0.534 755 K N 2.306 122.690 120.400 -0.027 0.000 2.422 755 K HA 0.597 5.079 4.320 0.270 0.000 0.251 755 K C -1.151 175.459 176.600 0.016 0.000 0.933 755 K CA -0.646 55.645 56.287 0.008 0.000 0.798 755 K CB 1.939 34.446 32.500 0.011 0.000 1.238 755 K HN 0.379 nan 8.250 nan 0.000 0.428 756 V N 2.012 121.953 119.914 0.046 0.000 2.686 756 V HA 0.199 4.481 4.120 0.270 0.000 0.295 756 V C 0.387 176.545 176.094 0.107 0.000 1.055 756 V CA -0.024 62.296 62.300 0.032 0.000 1.050 756 V CB 0.956 32.810 31.823 0.052 0.000 0.984 756 V HN 1.009 nan 8.190 nan 0.000 0.482 757 S N 1.958 117.629 115.700 -0.048 0.000 2.685 757 S HA 0.687 5.319 4.470 0.270 0.000 0.282 757 S C -0.839 173.576 174.600 -0.307 0.000 1.159 757 S CA -0.425 57.731 58.200 -0.073 0.000 0.833 757 S CB 1.990 65.204 63.200 0.023 0.000 1.151 757 S HN 0.944 nan 8.310 nan 0.000 0.485 758 D N -0.319 119.918 120.400 -0.271 0.000 4.260 758 D HA -0.102 4.699 4.640 0.270 0.000 0.245 758 D C -1.669 174.292 176.300 -0.565 0.000 1.060 758 D CA 0.523 54.372 54.000 -0.250 0.000 1.146 758 D CB -1.593 39.145 40.800 -0.103 0.000 0.837 758 D HN 0.497 nan 8.370 nan 0.000 0.390 759 F N 1.176 121.116 119.950 -0.017 0.000 2.495 759 F HA 0.806 5.512 4.527 0.297 0.000 0.327 759 F C 1.270 177.055 175.800 -0.026 0.000 1.103 759 F CA 0.362 58.350 58.000 -0.020 0.000 0.949 759 F CB 2.665 41.651 39.000 -0.024 0.000 1.142 759 F HN 0.369 nan 8.300 nan 0.000 0.457 760 G N 2.335 111.241 108.800 0.176 0.000 2.429 760 G HA2 0.367 4.488 3.960 0.270 0.000 0.300 760 G HA3 0.367 4.488 3.960 0.270 0.000 0.300 760 G C -1.193 173.712 174.900 0.008 0.000 1.598 760 G CA -0.778 44.355 45.100 0.055 0.000 0.863 760 G HN 0.641 nan 8.290 nan 0.000 0.614 761 L N 0.950 122.162 121.223 -0.018 0.000 2.857 761 L HA 0.312 4.814 4.340 0.270 0.000 0.249 761 L C 1.395 178.185 176.870 -0.135 0.000 1.172 761 L CA -0.047 54.754 54.840 -0.065 0.000 0.980 761 L CB 0.963 43.026 42.059 0.007 0.000 1.299 761 L HN 0.510 nan 8.230 nan 0.000 0.535 762 S N 0.613 116.219 115.700 -0.156 0.000 2.531 762 S HA 0.291 4.922 4.470 0.270 0.000 0.279 762 S C 0.503 174.948 174.600 -0.259 0.000 1.305 762 S CA -0.488 57.624 58.200 -0.146 0.000 1.058 762 S CB 0.523 63.669 63.200 -0.091 0.000 0.899 762 S HN 0.208 nan 8.310 nan 0.000 0.493 763 R N 2.628 123.027 120.500 -0.168 0.000 2.698 763 R HA 0.186 4.688 4.340 0.270 0.000 0.266 763 R C -0.272 175.921 176.300 -0.177 0.000 1.026 763 R CA 0.411 56.410 56.100 -0.168 0.000 1.102 763 R CB 0.103 30.386 30.300 -0.028 0.000 0.978 763 R HN 0.583 nan 8.270 nan 0.000 0.436 764 F N 0.937 120.853 119.950 -0.057 0.000 2.490 764 F HA 0.029 4.555 4.527 -0.001 0.000 0.336 764 F C 2.107 177.915 175.800 0.014 0.000 1.178 764 F CA 0.044 58.030 58.000 -0.024 0.000 1.301 764 F CB 0.254 39.247 39.000 -0.013 0.000 1.175 764 F HN 0.387 nan 8.300 nan 0.000 0.593 765 L N 1.042 122.408 121.223 0.238 0.000 2.127 765 L HA -0.196 4.306 4.340 0.270 0.000 0.211 765 L C 1.809 178.749 176.870 0.118 0.000 1.089 765 L CA 2.346 57.267 54.840 0.135 0.000 0.757 765 L CB -1.436 40.686 42.059 0.105 0.000 0.899 765 L HN 0.726 nan 8.230 nan 0.000 0.434 766 E N -0.284 119.998 120.200 0.137 0.000 2.274 766 E HA -0.123 4.389 4.350 0.270 0.000 0.194 766 E C 1.982 178.652 176.600 0.117 0.000 0.996 766 E CA 1.006 57.468 56.400 0.103 0.000 0.840 766 E CB -0.166 29.582 29.700 0.081 0.000 0.772 766 E HN 0.852 nan 8.360 nan 0.000 0.491 767 E N 0.258 120.552 120.200 0.156 0.000 2.482 767 E HA 0.025 4.537 4.350 0.270 0.000 0.196 767 E C 0.240 176.897 176.600 0.094 0.000 1.047 767 E CA 0.096 56.582 56.400 0.142 0.000 0.869 767 E CB 0.147 29.949 29.700 0.171 0.000 0.836 767 E HN 0.152 nan 8.360 nan 0.000 0.520 768 N N 0.285 119.033 118.700 0.080 0.000 2.890 768 N HA 0.058 4.960 4.740 0.270 0.000 0.317 768 N C -0.693 174.846 175.510 0.049 0.000 1.355 768 N CA -0.442 52.643 53.050 0.058 0.000 0.803 768 N CB 1.319 39.838 38.487 0.053 0.000 1.465 768 N HN -0.053 nan 8.380 nan 0.000 0.591 769 S N 0.226 115.950 115.700 0.040 0.000 3.298 769 S HA -0.157 4.475 4.470 0.270 0.000 0.389 769 S C 1.453 176.073 174.600 0.033 0.000 1.186 769 S CA 0.487 58.707 58.200 0.033 0.000 1.034 769 S CB -0.474 62.743 63.200 0.029 0.000 0.735 769 S HN 0.633 nan 8.310 nan 0.000 0.510 770 S N 2.915 118.633 115.700 0.031 0.000 2.615 770 S HA -0.324 4.308 4.470 0.270 0.000 0.330 770 S C 0.556 175.171 174.600 0.025 0.000 1.300 770 S CA 1.964 60.180 58.200 0.026 0.000 1.166 770 S CB -1.306 61.907 63.200 0.022 0.000 1.246 770 S HN 0.884 nan 8.310 nan 0.000 0.442 781 K N -0.347 120.155 120.400 0.170 0.000 2.098 781 K HA 0.574 5.056 4.320 0.270 0.000 0.257 781 K C 0.739 177.232 176.600 -0.179 0.000 0.999 781 K CA -0.657 55.664 56.287 0.056 0.000 0.924 781 K CB 1.438 33.947 32.500 0.014 0.000 1.028 781 K HN 0.482 nan 8.250 nan 0.000 0.466 782 I N 4.003 124.334 120.570 -0.399 0.000 2.618 782 I HA 0.082 4.414 4.170 0.270 0.000 0.284 782 I C -1.591 174.332 176.117 -0.324 0.000 1.146 782 I CA -1.457 59.389 61.300 -0.757 0.000 1.425 782 I CB 0.758 38.504 38.000 -0.424 0.000 1.383 782 I HN 0.469 nan 8.210 nan 0.000 0.562 783 P HA 0.087 nan 4.420 nan 0.000 0.252 783 P C 0.915 178.334 177.300 0.199 0.000 1.727 783 P CA -0.197 62.962 63.100 0.097 0.000 1.134 783 P CB 0.297 32.089 31.700 0.154 0.000 1.876 784 I N 2.617 123.228 120.570 0.069 0.000 2.185 784 I HA -0.250 4.082 4.170 0.270 0.000 0.246 784 I C 2.224 178.316 176.117 -0.042 0.000 1.088 784 I CA 1.688 62.969 61.300 -0.032 0.000 1.347 784 I CB -0.997 36.946 38.000 -0.094 0.000 1.041 784 I HN 0.307 nan 8.210 nan 0.000 0.415 785 R N -0.818 119.661 120.500 -0.035 0.000 2.189 785 R HA -0.148 4.354 4.340 0.270 0.000 0.223 785 R C 1.906 178.038 176.300 -0.279 0.000 1.092 785 R CA 1.025 56.953 56.100 -0.287 0.000 0.989 785 R CB -0.124 29.824 30.300 -0.587 0.000 0.876 785 R HN 0.475 nan 8.270 nan 0.000 0.457 786 W N 0.253 121.630 121.300 0.128 0.000 3.278 786 W HA 0.192 5.038 4.660 0.311 0.000 0.308 786 W C -0.136 176.536 176.519 0.255 0.000 1.253 786 W CA -0.059 57.416 57.345 0.217 0.000 1.759 786 W CB 0.489 30.053 29.460 0.174 0.000 1.093 786 W HN -0.139 nan 8.180 nan 0.000 0.648 787 T N 1.201 115.894 114.554 0.232 0.000 2.795 787 T HA 0.533 5.045 4.350 0.270 0.000 0.282 787 T C 0.301 174.744 174.700 -0.429 0.000 0.980 787 T CA -0.377 61.744 62.100 0.036 0.000 1.012 787 T CB 2.149 71.026 68.868 0.015 0.000 0.936 787 T HN -0.055 nan 8.240 nan 0.000 0.457 788 A N 5.072 127.533 122.820 -0.598 0.000 2.445 788 A HA 0.408 4.889 4.320 0.270 0.000 0.242 788 A C -0.984 176.073 177.584 -0.879 0.000 1.075 788 A CA -1.173 50.144 52.037 -1.199 0.000 0.777 788 A CB -0.083 18.591 19.000 -0.544 0.000 1.013 788 A HN 0.536 nan 8.150 nan 0.000 0.493 789 P HA -0.220 nan 4.420 nan 0.000 0.216 789 P C 1.190 178.177 177.300 -0.523 0.000 1.153 789 P CA 1.732 64.458 63.100 -0.624 0.000 0.858 789 P CB 0.043 31.438 31.700 -0.508 0.000 0.789 790 E N 0.426 120.372 120.200 -0.424 0.000 2.208 790 E HA -0.088 4.424 4.350 0.270 0.000 0.193 790 E C 1.827 178.204 176.600 -0.371 0.000 0.988 790 E CA 1.353 57.555 56.400 -0.331 0.000 0.828 790 E CB -1.052 28.641 29.700 -0.011 0.000 0.763 790 E HN 0.158 nan 8.360 nan 0.000 0.478 791 A N 1.629 124.170 122.820 -0.465 0.000 1.897 791 A HA 0.035 4.517 4.320 0.270 0.000 0.215 791 A C 2.393 179.595 177.584 -0.637 0.000 1.181 791 A CA 0.965 52.572 52.037 -0.716 0.000 0.620 791 A CB -0.522 17.964 19.000 -0.855 0.000 0.821 791 A HN 0.218 nan 8.150 nan 0.000 0.443 792 I N -0.189 120.089 120.570 -0.485 0.000 2.142 792 I HA -0.262 4.070 4.170 0.270 0.000 0.240 792 I C 3.006 178.903 176.117 -0.368 0.000 1.078 792 I CA 1.139 62.223 61.300 -0.360 0.000 1.343 792 I CB -0.374 37.423 38.000 -0.338 0.000 1.046 792 I HN 0.343 nan 8.210 nan 0.000 0.405 793 A N 0.630 123.119 122.820 -0.552 0.000 1.877 793 A HA -0.147 4.334 4.320 0.270 0.000 0.216 793 A C 1.886 179.126 177.584 -0.574 0.000 1.186 793 A CA 1.671 53.269 52.037 -0.732 0.000 0.620 793 A CB -0.811 17.406 19.000 -1.304 0.000 0.822 793 A HN 0.485 nan 8.150 nan 0.000 0.443 794 F N -2.398 117.464 119.950 -0.146 0.000 2.682 794 F HA 0.306 4.996 4.527 0.272 0.000 0.308 794 F C 0.702 176.443 175.800 -0.099 0.000 1.093 794 F CA -0.304 57.633 58.000 -0.105 0.000 1.244 794 F CB 0.426 39.368 39.000 -0.098 0.000 1.052 794 F HN 0.011 nan 8.300 nan 0.000 0.573 795 R N 0.377 120.839 120.500 -0.063 0.000 3.502 795 R HA -0.235 4.267 4.340 0.270 0.000 0.266 795 R C 0.044 176.314 176.300 -0.051 0.000 1.077 795 R CA 0.903 56.958 56.100 -0.076 0.000 0.718 795 R CB -2.491 27.948 30.300 0.232 0.000 1.120 795 R HN 0.302 nan 8.270 nan 0.000 0.457 796 K N 1.153 121.465 120.400 -0.147 0.000 2.231 796 K HA 0.459 4.941 4.320 0.270 0.000 0.275 796 K C -0.576 175.917 176.600 -0.179 0.000 1.105 796 K CA -0.134 56.128 56.287 -0.041 0.000 0.931 796 K CB -0.015 32.508 32.500 0.037 0.000 1.296 796 K HN 0.206 nan 8.250 nan 0.000 0.446 797 F N 1.788 121.787 119.950 0.083 0.000 2.405 797 F HA 0.509 5.205 4.527 0.282 0.000 0.355 797 F C 1.201 177.044 175.800 0.071 0.000 1.121 797 F CA -0.129 57.923 58.000 0.087 0.000 1.112 797 F CB 2.230 41.294 39.000 0.106 0.000 1.126 797 F HN 0.616 nan 8.300 nan 0.000 0.481 798 T N -1.891 112.801 114.554 0.230 0.000 2.838 798 T HA 0.285 4.796 4.350 0.270 0.000 0.292 798 T C 0.730 175.548 174.700 0.196 0.000 1.113 798 T CA -0.750 61.451 62.100 0.168 0.000 1.008 798 T CB 1.416 70.354 68.868 0.116 0.000 1.259 798 T HN 0.255 nan 8.240 nan 0.000 0.520 799 S N 0.165 115.972 115.700 0.179 0.000 2.400 799 S HA -0.046 4.585 4.470 0.270 0.000 0.232 799 S C 2.359 177.096 174.600 0.229 0.000 1.025 799 S CA 1.246 59.596 58.200 0.250 0.000 0.993 799 S CB -0.912 62.429 63.200 0.234 0.000 0.808 799 S HN 0.885 nan 8.310 nan 0.000 0.478 800 A N 1.669 124.574 122.820 0.141 0.000 1.969 800 A HA -0.092 4.390 4.320 0.270 0.000 0.218 800 A C 2.329 180.014 177.584 0.168 0.000 1.169 800 A CA 1.824 53.922 52.037 0.102 0.000 0.635 800 A CB -0.761 18.284 19.000 0.075 0.000 0.810 800 A HN 0.623 nan 8.150 nan 0.000 0.445 801 S N -0.140 115.672 115.700 0.188 0.000 2.406 801 S HA -0.124 4.507 4.470 0.270 0.000 0.228 801 S C 1.333 176.142 174.600 0.348 0.000 1.020 801 S CA 1.143 59.474 58.200 0.218 0.000 0.965 801 S CB -0.395 62.876 63.200 0.118 0.000 0.798 801 S HN 0.458 nan 8.310 nan 0.000 0.488 802 D N 2.552 123.175 120.400 0.371 0.000 2.178 802 D HA 0.059 4.861 4.640 0.270 0.000 0.201 802 D C 2.188 178.818 176.300 0.550 0.000 0.980 802 D CA 1.354 55.636 54.000 0.470 0.000 0.842 802 D CB -0.586 40.506 40.800 0.487 0.000 0.948 802 D HN 0.552 nan 8.370 nan 0.000 0.472 803 A N 0.778 123.794 122.820 0.327 0.000 1.933 803 A HA -0.171 4.311 4.320 0.270 0.000 0.218 803 A C 2.106 179.865 177.584 0.291 0.000 1.175 803 A CA 1.047 53.122 52.037 0.063 0.000 0.628 803 A CB -1.019 17.798 19.000 -0.305 0.000 0.814 803 A HN 0.411 nan 8.150 nan 0.000 0.444 804 W N 1.722 123.142 121.300 0.201 0.000 2.332 804 W HA -0.190 4.627 4.660 0.261 0.000 0.321 804 W C 2.132 178.891 176.519 0.400 0.000 1.219 804 W CA 2.194 59.728 57.345 0.315 0.000 1.277 804 W CB -0.930 28.684 29.460 0.256 0.000 1.161 804 W HN 0.405 nan 8.180 nan 0.000 0.476 805 S N 0.275 116.429 115.700 0.757 0.000 2.365 805 S HA -0.328 4.303 4.470 0.270 0.000 0.225 805 S C 1.547 176.440 174.600 0.488 0.000 1.039 805 S CA 1.950 60.532 58.200 0.637 0.000 1.033 805 S CB -1.435 62.093 63.200 0.546 0.000 0.887 805 S HN 0.444 nan 8.310 nan 0.000 0.447 806 Y N 2.552 123.070 120.300 0.364 0.000 2.151 806 Y HA -0.175 4.533 4.550 0.265 0.000 0.284 806 Y C 2.415 178.415 175.900 0.168 0.000 1.166 806 Y CA 1.310 59.576 58.100 0.278 0.000 1.163 806 Y CB -0.975 37.718 38.460 0.388 0.000 0.974 806 Y HN 0.229 nan 8.280 nan 0.000 0.511 807 G N 0.605 109.467 108.800 0.102 0.000 2.440 807 G HA2 -0.252 3.869 3.960 0.270 0.000 0.218 807 G HA3 -0.252 3.869 3.960 0.270 0.000 0.218 807 G C 1.543 176.525 174.900 0.137 0.000 1.154 807 G CA 1.260 46.231 45.100 -0.215 0.000 0.767 807 G HN 0.408 nan 8.290 nan 0.000 0.552 808 I N 0.902 121.730 120.570 0.430 0.000 2.315 808 I HA -0.091 4.241 4.170 0.270 0.000 0.248 808 I C 2.939 179.219 176.117 0.272 0.000 1.117 808 I CA 0.622 62.123 61.300 0.334 0.000 1.404 808 I CB -1.156 36.928 38.000 0.141 0.000 1.071 808 I HN 0.034 nan 8.210 nan 0.000 0.419 809 V N 0.816 120.841 119.914 0.185 0.000 2.343 809 V HA -0.291 3.991 4.120 0.270 0.000 0.247 809 V C 2.659 178.712 176.094 -0.068 0.000 1.051 809 V CA 1.627 63.969 62.300 0.071 0.000 1.036 809 V CB -0.518 31.278 31.823 -0.046 0.000 0.654 809 V HN 0.334 nan 8.190 nan 0.000 0.451 810 M N -1.690 117.770 119.600 -0.232 0.000 2.106 810 M HA -0.270 4.372 4.480 0.270 0.000 0.259 810 M C 2.068 178.352 176.300 -0.027 0.000 1.068 810 M CA 2.529 57.707 55.300 -0.204 0.000 1.100 810 M CB -0.506 31.936 32.600 -0.263 0.000 1.351 810 M HN 0.553 nan 8.290 nan 0.000 0.404 811 W N 1.500 122.752 121.300 -0.080 0.000 2.381 811 W HA -0.145 4.676 4.660 0.269 0.000 0.301 811 W C 2.066 178.553 176.519 -0.055 0.000 1.205 811 W CA 1.513 58.843 57.345 -0.024 0.000 1.285 811 W CB -0.007 29.498 29.460 0.075 0.000 1.133 811 W HN 0.185 nan 8.180 nan 0.000 0.521 812 E N -0.358 120.020 120.200 0.297 0.000 2.085 812 E HA -0.262 4.250 4.350 0.270 0.000 0.194 812 E C 2.050 178.614 176.600 -0.059 0.000 0.994 812 E CA 1.916 58.407 56.400 0.153 0.000 0.801 812 E CB -0.545 29.302 29.700 0.245 0.000 0.743 812 E HN 0.179 nan 8.360 nan 0.000 0.453 813 V N 1.127 120.983 119.914 -0.096 0.000 2.283 813 V HA -0.235 4.047 4.120 0.270 0.000 0.243 813 V C 2.155 178.034 176.094 -0.358 0.000 1.039 813 V CA 1.348 63.532 62.300 -0.193 0.000 1.016 813 V CB -0.280 31.450 31.823 -0.156 0.000 0.650 813 V HN 0.326 nan 8.190 nan 0.000 0.449 814 M N 0.860 120.274 119.600 -0.309 0.000 2.539 814 M HA -0.047 4.595 4.480 0.270 0.000 0.261 814 M C 2.004 178.102 176.300 -0.336 0.000 1.069 814 M CA 1.585 56.691 55.300 -0.324 0.000 1.081 814 M CB -1.459 31.003 32.600 -0.230 0.000 1.412 814 M HN 0.613 nan 8.290 nan 0.000 0.482 815 S N -1.600 113.854 115.700 -0.411 0.000 2.557 815 S HA 0.152 4.783 4.470 0.270 0.000 0.223 815 S C 0.482 175.064 174.600 -0.029 0.000 0.969 815 S CA -0.598 57.394 58.200 -0.347 0.000 0.927 815 S CB -0.692 62.003 63.200 -0.842 0.000 0.806 815 S HN 0.364 nan 8.310 nan 0.000 0.489 816 F N 1.714 121.588 119.950 -0.126 0.000 3.027 816 F HA -0.121 4.568 4.527 0.271 0.000 0.276 816 F C 1.311 177.096 175.800 -0.026 0.000 0.967 816 F CA 0.912 58.880 58.000 -0.053 0.000 0.929 816 F CB -1.672 37.289 39.000 -0.065 0.000 0.873 816 F HN 0.636 nan 8.300 nan 0.000 0.787 817 G N -0.125 108.715 108.800 0.068 0.000 2.171 817 G HA2 -0.220 3.902 3.960 0.270 0.000 0.238 817 G HA3 -0.220 3.902 3.960 0.270 0.000 0.238 817 G C -0.039 174.933 174.900 0.120 0.000 1.039 817 G CA 0.074 45.240 45.100 0.110 0.000 0.759 817 G HN 0.651 nan 8.290 nan 0.000 0.501 818 E N 0.068 120.314 120.200 0.076 0.000 2.374 818 E HA 0.509 5.021 4.350 0.270 0.000 0.260 818 E C 0.894 177.611 176.600 0.195 0.000 1.101 818 E CA -0.818 55.654 56.400 0.120 0.000 0.907 818 E CB 0.355 30.096 29.700 0.068 0.000 1.014 818 E HN 0.393 nan 8.360 nan 0.000 0.427 819 R N 3.505 124.087 120.500 0.136 0.000 2.316 819 R HA 0.223 4.725 4.340 0.270 0.000 0.314 819 R C -2.104 174.081 176.300 -0.191 0.000 1.069 819 R CA -1.712 54.424 56.100 0.061 0.000 0.959 819 R CB 0.260 30.604 30.300 0.073 0.000 0.987 819 R HN 0.383 nan 8.270 nan 0.000 0.446 820 P HA -0.052 nan 4.420 nan 0.000 0.263 820 P C -1.109 175.725 177.300 -0.778 0.000 1.195 820 P CA 0.474 62.994 63.100 -0.966 0.000 0.762 820 P CB 0.077 31.205 31.700 -0.954 0.000 0.799 821 Y N 0.498 120.183 120.300 -1.025 0.000 4.490 821 Y HA -0.318 4.389 4.550 0.261 0.000 0.233 821 Y C 1.339 177.175 175.900 -0.107 0.000 1.101 821 Y CA 0.768 58.563 58.100 -0.508 0.000 2.010 821 Y CB -2.931 35.322 38.460 -0.345 0.000 1.622 821 Y HN 0.464 nan 8.280 nan 0.000 0.675 822 W N -0.017 121.306 121.300 0.038 0.000 2.350 822 W HA -0.457 4.371 4.660 0.281 0.000 0.302 822 W C 1.750 178.299 176.519 0.050 0.000 1.425 822 W CA 2.246 59.633 57.345 0.070 0.000 1.371 822 W CB -1.689 27.814 29.460 0.072 0.000 0.895 822 W HN 0.420 nan 8.180 nan 0.000 0.511 823 D N 0.587 121.180 120.400 0.321 0.000 2.363 823 D HA 0.198 5.000 4.640 0.270 0.000 0.214 823 D C 0.768 177.127 176.300 0.098 0.000 1.093 823 D CA 0.210 54.307 54.000 0.162 0.000 0.837 823 D CB -0.612 40.263 40.800 0.124 0.000 0.948 823 D HN 0.088 nan 8.370 nan 0.000 0.507 824 M N 1.223 120.886 119.600 0.106 0.000 2.252 824 M HA 0.068 4.710 4.480 0.270 0.000 0.333 824 M C 0.920 177.208 176.300 -0.020 0.000 1.111 824 M CA -0.092 55.221 55.300 0.021 0.000 1.140 824 M CB 0.882 33.479 32.600 -0.004 0.000 1.538 824 M HN 0.033 nan 8.290 nan 0.000 0.448 825 S N 1.843 117.514 115.700 -0.049 0.000 2.624 825 S HA 0.180 4.811 4.470 0.270 0.000 0.263 825 S C 0.774 175.311 174.600 -0.105 0.000 1.287 825 S CA -0.712 57.453 58.200 -0.057 0.000 0.990 825 S CB 0.723 63.893 63.200 -0.050 0.000 0.950 825 S HN 0.712 nan 8.310 nan 0.000 0.561 826 N N 0.972 119.615 118.700 -0.095 0.000 2.069 826 N HA -0.136 4.765 4.740 0.270 0.000 0.191 826 N C 1.719 177.135 175.510 -0.157 0.000 1.031 826 N CA 1.693 54.665 53.050 -0.130 0.000 0.852 826 N CB -0.764 37.669 38.487 -0.089 0.000 1.018 826 N HN 0.799 nan 8.380 nan 0.000 0.423 827 Q N 0.841 120.569 119.800 -0.120 0.000 2.224 827 Q HA -0.051 4.450 4.340 0.270 0.000 0.203 827 Q C 0.856 176.773 176.000 -0.138 0.000 0.970 827 Q CA 1.211 56.940 55.803 -0.122 0.000 0.865 827 Q CB -0.165 28.519 28.738 -0.090 0.000 0.922 827 Q HN 0.242 nan 8.270 nan 0.000 0.445 828 D N -0.993 119.324 120.400 -0.137 0.000 2.144 828 D HA -0.130 4.671 4.640 0.270 0.000 0.199 828 D C 1.734 177.899 176.300 -0.225 0.000 0.984 828 D CA 1.212 55.120 54.000 -0.154 0.000 0.834 828 D CB -0.023 40.698 40.800 -0.132 0.000 0.955 828 D HN 0.164 nan 8.370 nan 0.000 0.465 829 V N 1.014 120.747 119.914 -0.303 0.000 2.307 829 V HA -0.199 4.083 4.120 0.270 0.000 0.245 829 V C 2.524 178.393 176.094 -0.375 0.000 1.045 829 V CA 1.042 63.043 62.300 -0.498 0.000 1.024 829 V CB -0.326 31.070 31.823 -0.712 0.000 0.651 829 V HN 0.162 nan 8.190 nan 0.000 0.449 830 I N 0.689 121.088 120.570 -0.285 0.000 2.208 830 I HA -0.242 4.089 4.170 0.270 0.000 0.245 830 I C 2.353 178.362 176.117 -0.180 0.000 1.097 830 I CA 1.556 62.716 61.300 -0.234 0.000 1.363 830 I CB -0.498 37.380 38.000 -0.204 0.000 1.051 830 I HN 0.376 nan 8.210 nan 0.000 0.413 831 N N 1.062 119.670 118.700 -0.154 0.000 2.171 831 N HA -0.092 4.810 4.740 0.270 0.000 0.184 831 N C 1.940 177.398 175.510 -0.086 0.000 1.021 831 N CA 1.532 54.516 53.050 -0.110 0.000 0.854 831 N CB -0.483 37.944 38.487 -0.099 0.000 0.994 831 N HN 0.346 nan 8.380 nan 0.000 0.426 832 A N 1.894 124.648 122.820 -0.110 0.000 1.883 832 A HA -0.111 4.370 4.320 0.270 0.000 0.217 832 A C 2.150 179.771 177.584 0.061 0.000 1.186 832 A CA 1.045 53.050 52.037 -0.053 0.000 0.624 832 A CB -0.506 18.395 19.000 -0.164 0.000 0.822 832 A HN 0.084 nan 8.150 nan 0.000 0.444 833 I N -0.040 120.537 120.570 0.012 0.000 2.142 833 I HA -0.205 4.126 4.170 0.270 0.000 0.240 833 I C 2.425 178.568 176.117 0.043 0.000 1.078 833 I CA 1.995 63.333 61.300 0.064 0.000 1.343 833 I CB -1.450 36.549 38.000 -0.001 0.000 1.046 833 I HN 0.501 nan 8.210 nan 0.000 0.405 834 E N 1.012 121.194 120.200 -0.029 0.000 2.171 834 E HA -0.231 4.281 4.350 0.270 0.000 0.197 834 E C 1.611 178.215 176.600 0.008 0.000 0.997 834 E CA 1.376 57.758 56.400 -0.030 0.000 0.810 834 E CB -0.085 29.575 29.700 -0.067 0.000 0.738 834 E HN 0.387 nan 8.360 nan 0.000 0.467 835 Q N 0.243 120.056 119.800 0.022 0.000 2.217 835 Q HA 0.075 4.576 4.340 0.270 0.000 0.226 835 Q C -0.501 175.547 176.000 0.080 0.000 0.875 835 Q CA 0.542 56.369 55.803 0.039 0.000 0.974 835 Q CB 0.566 29.319 28.738 0.025 0.000 1.079 835 Q HN 0.393 nan 8.270 nan 0.000 0.463 836 D N -1.256 119.201 120.400 0.094 0.000 3.006 836 D HA -0.242 4.560 4.640 0.270 0.000 0.205 836 D C -0.130 176.245 176.300 0.125 0.000 1.075 836 D CA 0.567 54.628 54.000 0.102 0.000 1.000 836 D CB -1.558 39.290 40.800 0.079 0.000 1.097 836 D HN 0.431 nan 8.370 nan 0.000 0.426 837 Y N 2.032 122.354 120.300 0.038 0.000 2.411 837 Y HA 0.331 5.040 4.550 0.266 0.000 0.333 837 Y C 0.464 176.382 175.900 0.031 0.000 1.186 837 Y CA 0.344 58.470 58.100 0.043 0.000 1.381 837 Y CB 0.571 39.053 38.460 0.037 0.000 1.273 837 Y HN -0.169 nan 8.280 nan 0.000 0.546 838 R N 5.891 125.961 120.500 -0.717 0.000 2.673 838 R HA 0.351 4.852 4.340 0.270 0.000 0.281 838 R C -1.263 174.513 176.300 -0.872 0.000 0.991 838 R CA -1.201 54.526 56.100 -0.622 0.000 0.896 838 R CB 1.544 31.747 30.300 -0.163 0.000 1.201 838 R HN 0.847 nan 8.270 nan 0.000 0.457 839 L N 4.434 125.176 121.223 -0.802 0.000 2.593 839 L HA 0.020 4.521 4.340 0.270 0.000 0.287 839 L C -1.500 175.439 176.870 0.115 0.000 1.243 839 L CA -0.570 53.956 54.840 -0.522 0.000 0.890 839 L CB -0.034 41.303 42.059 -1.203 0.000 1.134 839 L HN 0.263 nan 8.230 nan 0.000 0.502 840 P HA 0.258 nan 4.420 nan 0.000 0.278 840 P C -2.682 174.736 177.300 0.196 0.000 1.266 840 P CA -1.997 61.230 63.100 0.211 0.000 0.807 840 P CB -0.047 31.779 31.700 0.211 0.000 1.094 841 P HA 0.220 nan 4.420 nan 0.000 0.267 841 P C -2.312 174.962 177.300 -0.044 0.000 1.205 841 P CA -0.987 61.926 63.100 -0.311 0.000 0.765 841 P CB -1.264 30.169 31.700 -0.445 0.000 0.828 842 P HA 0.112 nan 4.420 nan 0.000 0.270 842 P C -2.316 174.936 177.300 -0.080 0.000 1.227 842 P CA -0.860 62.128 63.100 -0.186 0.000 0.788 842 P CB -1.184 30.263 31.700 -0.422 0.000 0.926 843 P HA -0.044 nan 4.420 nan 0.000 0.266 843 P C -0.057 177.234 177.300 -0.015 0.000 1.195 843 P CA 0.846 63.936 63.100 -0.016 0.000 0.768 843 P CB 0.029 31.728 31.700 -0.002 0.000 0.838 844 D N -1.773 118.620 120.400 -0.011 0.000 3.006 844 D HA -0.189 4.613 4.640 0.270 0.000 0.208 844 D C 0.129 176.425 176.300 -0.006 0.000 1.116 844 D CA 0.646 54.645 54.000 -0.001 0.000 0.998 844 D CB -1.720 39.090 40.800 0.018 0.000 1.124 844 D HN 0.436 nan 8.370 nan 0.000 0.413 845 C N 2.204 121.487 119.300 -0.028 0.000 2.629 845 C HA 0.322 4.944 4.460 0.270 0.000 0.410 845 C C -1.869 173.114 174.990 -0.012 0.000 1.339 845 C CA -1.294 57.706 59.018 -0.031 0.000 1.810 845 C CB -0.115 27.591 27.740 -0.057 0.000 2.549 845 C HN 0.008 nan 8.230 nan 0.000 0.589 846 P HA 0.069 nan 4.420 nan 0.000 0.264 846 P C 0.906 178.220 177.300 0.023 0.000 1.183 846 P CA 0.545 63.650 63.100 0.007 0.000 0.763 846 P CB 0.484 32.187 31.700 0.005 0.000 0.807 847 T N 1.166 115.735 114.554 0.027 0.000 2.699 847 T HA -0.182 4.330 4.350 0.270 0.000 0.268 847 T C 1.823 176.552 174.700 0.047 0.000 1.036 847 T CA 2.241 64.372 62.100 0.051 0.000 1.147 847 T CB -0.639 68.251 68.868 0.036 0.000 0.862 847 T HN 0.603 nan 8.240 nan 0.000 0.446 848 S N 1.677 117.388 115.700 0.017 0.000 2.382 848 S HA -0.024 4.607 4.470 0.270 0.000 0.228 848 S C 2.064 176.652 174.600 -0.020 0.000 1.027 848 S CA 0.857 59.055 58.200 -0.004 0.000 0.991 848 S CB -0.790 62.407 63.200 -0.006 0.000 0.823 848 S HN 0.435 nan 8.310 nan 0.000 0.469 849 L N 0.754 121.973 121.223 -0.008 0.000 2.056 849 L HA -0.088 4.414 4.340 0.270 0.000 0.207 849 L C 3.026 179.867 176.870 -0.047 0.000 1.078 849 L CA 1.787 56.610 54.840 -0.029 0.000 0.749 849 L CB -0.753 41.294 42.059 -0.020 0.000 0.901 849 L HN 0.510 nan 8.230 nan 0.000 0.433 850 H N -0.241 118.777 119.070 -0.086 0.000 2.387 850 H HA -0.211 4.506 4.556 0.269 0.000 0.299 850 H C 2.251 177.490 175.328 -0.148 0.000 1.090 850 H CA 1.792 57.783 56.048 -0.096 0.000 1.332 850 H CB 0.453 30.201 29.762 -0.024 0.000 1.386 850 H HN 0.274 nan 8.280 nan 0.000 0.516 851 Q N 0.762 120.464 119.800 -0.163 0.000 2.119 851 Q HA -0.101 4.401 4.340 0.270 0.000 0.201 851 Q C 2.386 178.226 176.000 -0.267 0.000 0.972 851 Q CA 1.105 56.780 55.803 -0.212 0.000 0.847 851 Q CB -0.429 28.255 28.738 -0.091 0.000 0.903 851 Q HN 0.421 nan 8.270 nan 0.000 0.433 852 L N -0.271 120.819 121.223 -0.222 0.000 2.083 852 L HA -0.110 4.391 4.340 0.270 0.000 0.209 852 L C 2.008 178.633 176.870 -0.408 0.000 1.083 852 L CA 1.832 56.534 54.840 -0.230 0.000 0.752 852 L CB -0.481 41.498 42.059 -0.133 0.000 0.899 852 L HN 0.363 nan 8.230 nan 0.000 0.433 853 M N -1.367 117.887 119.600 -0.577 0.000 2.080 853 M HA -0.267 4.375 4.480 0.270 0.000 0.260 853 M C 2.177 177.656 176.300 -1.368 0.000 1.068 853 M CA 1.916 56.536 55.300 -1.133 0.000 1.109 853 M CB -0.538 31.295 32.600 -1.278 0.000 1.342 853 M HN 0.258 nan 8.290 nan 0.000 0.405 854 L N -0.261 120.444 121.223 -0.864 0.000 2.141 854 L HA -0.220 4.282 4.340 0.270 0.000 0.209 854 L C 1.937 178.615 176.870 -0.320 0.000 1.094 854 L CA 0.808 55.359 54.840 -0.481 0.000 0.763 854 L CB -0.843 41.020 42.059 -0.327 0.000 0.908 854 L HN 0.276 nan 8.230 nan 0.000 0.437 855 D N -0.343 119.865 120.400 -0.320 0.000 2.117 855 D HA -0.166 4.636 4.640 0.270 0.000 0.197 855 D C 2.265 178.440 176.300 -0.208 0.000 0.987 855 D CA 1.315 55.193 54.000 -0.204 0.000 0.829 855 D CB -0.451 40.243 40.800 -0.177 0.000 0.961 855 D HN 0.345 nan 8.370 nan 0.000 0.460 856 C N 0.294 119.381 119.300 -0.356 0.000 2.419 856 C HA -0.121 4.501 4.460 0.270 0.000 0.281 856 C C 1.663 176.533 174.990 -0.200 0.000 1.336 856 C CA -0.055 58.783 59.018 -0.300 0.000 1.770 856 C CB -0.962 26.530 27.740 -0.414 0.000 1.929 856 C HN 0.439 nan 8.230 nan 0.000 0.509 857 W N 1.177 122.224 121.300 -0.421 0.000 3.391 857 W HA 0.287 5.105 4.660 0.264 0.000 0.372 857 W C 0.581 176.998 176.519 -0.170 0.000 1.171 857 W CA -0.657 56.224 57.345 -0.774 0.000 1.862 857 W CB -1.402 27.454 29.460 -1.006 0.000 1.048 857 W HN 0.508 nan 8.180 nan 0.000 0.726 858 Q N 0.578 120.486 119.800 0.181 0.000 2.337 858 Q HA 0.173 4.675 4.340 0.270 0.000 0.270 858 Q C 1.854 178.053 176.000 0.330 0.000 1.002 858 Q CA 0.585 56.508 55.803 0.200 0.000 0.888 858 Q CB 0.971 29.772 28.738 0.105 0.000 1.222 858 Q HN 0.178 nan 8.270 nan 0.000 0.400 859 K N 2.384 122.945 120.400 0.268 0.000 2.063 859 K HA -0.157 4.325 4.320 0.270 0.000 0.208 859 K C 0.632 177.319 176.600 0.145 0.000 1.048 859 K CA 1.875 58.292 56.287 0.216 0.000 0.928 859 K CB -0.430 32.151 32.500 0.135 0.000 0.713 859 K HN 0.757 nan 8.250 nan 0.000 0.442 860 D N 0.529 121.000 120.400 0.117 0.000 2.342 860 D HA 0.006 4.807 4.640 0.270 0.000 0.260 860 D C 1.392 177.749 176.300 0.095 0.000 1.278 860 D CA -0.395 53.657 54.000 0.086 0.000 0.910 860 D CB 0.717 41.554 40.800 0.062 0.000 1.079 860 D HN 0.462 nan 8.370 nan 0.000 0.496 861 R N 3.380 123.933 120.500 0.089 0.000 2.127 861 R HA -0.166 4.336 4.340 0.270 0.000 0.238 861 R C 0.732 177.068 176.300 0.061 0.000 1.134 861 R CA 0.927 57.081 56.100 0.091 0.000 0.975 861 R CB -0.301 30.044 30.300 0.075 0.000 0.865 861 R HN 0.225 nan 8.270 nan 0.000 0.447 862 N N 1.055 119.782 118.700 0.045 0.000 2.459 862 N HA -0.025 4.877 4.740 0.270 0.000 0.181 862 N C 1.368 176.889 175.510 0.019 0.000 1.046 862 N CA 1.284 54.350 53.050 0.027 0.000 0.904 862 N CB 0.128 38.629 38.487 0.022 0.000 0.964 862 N HN 0.458 nan 8.380 nan 0.000 0.444 863 A N 0.658 123.495 122.820 0.028 0.000 2.132 863 A HA 0.089 4.571 4.320 0.270 0.000 0.213 863 A C 1.037 178.622 177.584 0.002 0.000 1.154 863 A CA 0.030 52.076 52.037 0.016 0.000 0.753 863 A CB 0.040 19.055 19.000 0.026 0.000 0.826 863 A HN 0.126 nan 8.150 nan 0.000 0.469 864 R N 0.989 121.496 120.500 0.012 0.000 2.694 864 R HA 0.253 4.755 4.340 0.270 0.000 0.268 864 R C -2.414 173.842 176.300 -0.072 0.000 1.061 864 R CA -1.456 54.632 56.100 -0.020 0.000 1.133 864 R CB -0.103 30.208 30.300 0.017 0.000 1.020 864 R HN 0.219 nan 8.270 nan 0.000 0.475 865 P HA 0.050 nan 4.420 nan 0.000 0.271 865 P C -0.701 176.459 177.300 -0.234 0.000 1.216 865 P CA 0.106 63.117 63.100 -0.149 0.000 0.776 865 P CB 0.708 32.311 31.700 -0.162 0.000 0.881 866 R N 1.446 121.838 120.500 -0.181 0.000 2.637 866 R HA 0.251 4.753 4.340 0.270 0.000 0.269 866 R C 1.327 177.485 176.300 -0.236 0.000 1.089 866 R CA -0.380 55.598 56.100 -0.204 0.000 1.177 866 R CB 0.026 30.287 30.300 -0.065 0.000 1.091 866 R HN 0.400 nan 8.270 nan 0.000 0.540 867 F N 1.264 121.174 119.950 -0.066 0.000 2.234 867 F HA -0.057 4.628 4.527 0.263 0.000 0.299 867 F C -0.729 175.012 175.800 -0.099 0.000 1.087 867 F CA 0.840 58.768 58.000 -0.120 0.000 1.340 867 F CB -0.732 38.194 39.000 -0.123 0.000 1.031 867 F HN 0.464 nan 8.300 nan 0.000 0.500 868 P HA -0.171 nan 4.420 nan 0.000 0.217 868 P C 1.220 178.525 177.300 0.008 0.000 1.150 868 P CA 1.348 64.476 63.100 0.046 0.000 0.832 868 P CB 0.019 31.741 31.700 0.037 0.000 0.787 869 Q N -0.922 118.865 119.800 -0.021 0.000 2.172 869 Q HA -0.066 4.436 4.340 0.270 0.000 0.200 869 Q C 2.110 178.078 176.000 -0.053 0.000 0.964 869 Q CA 1.010 56.790 55.803 -0.039 0.000 0.855 869 Q CB -1.419 27.287 28.738 -0.055 0.000 0.918 869 Q HN 0.076 nan 8.270 nan 0.000 0.444 870 V N -0.453 119.412 119.914 -0.083 0.000 2.295 870 V HA -0.230 4.051 4.120 0.270 0.000 0.246 870 V C 2.087 178.155 176.094 -0.044 0.000 1.049 870 V CA 1.501 63.743 62.300 -0.096 0.000 1.024 870 V CB -0.606 31.091 31.823 -0.209 0.000 0.648 870 V HN 0.168 nan 8.190 nan 0.000 0.447 871 V N 0.036 119.938 119.914 -0.019 0.000 2.295 871 V HA -0.254 4.028 4.120 0.270 0.000 0.246 871 V C 2.566 178.663 176.094 0.005 0.000 1.049 871 V CA 2.369 64.670 62.300 0.003 0.000 1.024 871 V CB -0.840 30.995 31.823 0.021 0.000 0.648 871 V HN 0.571 nan 8.190 nan 0.000 0.447 872 S N 0.485 116.185 115.700 0.000 0.000 2.359 872 S HA -0.235 4.396 4.470 0.270 0.000 0.224 872 S C 2.241 176.838 174.600 -0.004 0.000 1.035 872 S CA 1.550 59.749 58.200 -0.001 0.000 1.018 872 S CB -0.638 62.559 63.200 -0.004 0.000 0.876 872 S HN 0.668 nan 8.310 nan 0.000 0.448 873 A N 1.421 124.234 122.820 -0.012 0.000 1.908 873 A HA -0.050 4.432 4.320 0.270 0.000 0.218 873 A C 2.159 179.742 177.584 -0.001 0.000 1.181 873 A CA 1.323 53.352 52.037 -0.013 0.000 0.627 873 A CB -0.756 18.229 19.000 -0.025 0.000 0.818 873 A HN 0.459 nan 8.150 nan 0.000 0.445 874 L N -0.689 120.539 121.223 0.009 0.000 2.056 874 L HA -0.156 4.346 4.340 0.270 0.000 0.207 874 L C 2.090 178.968 176.870 0.014 0.000 1.078 874 L CA 1.258 56.110 54.840 0.021 0.000 0.749 874 L CB -0.648 41.437 42.059 0.043 0.000 0.901 874 L HN 0.275 nan 8.230 nan 0.000 0.433 875 D N -0.109 120.298 120.400 0.011 0.000 2.123 875 D HA -0.165 4.636 4.640 0.270 0.000 0.196 875 D C 2.369 178.672 176.300 0.005 0.000 0.992 875 D CA 0.987 54.992 54.000 0.008 0.000 0.833 875 D CB -0.014 40.791 40.800 0.008 0.000 0.954 875 D HN 0.042 nan 8.370 nan 0.000 0.455 876 K N 0.063 120.465 120.400 0.003 0.000 2.032 876 K HA -0.070 4.412 4.320 0.270 0.000 0.209 876 K C 2.410 179.011 176.600 0.001 0.000 1.048 876 K CA 0.856 57.144 56.287 0.001 0.000 0.927 876 K CB -0.513 31.986 32.500 -0.003 0.000 0.712 876 K HN 0.311 nan 8.250 nan 0.000 0.441 877 M N -0.337 119.264 119.600 0.002 0.000 2.080 877 M HA -0.114 4.528 4.480 0.270 0.000 0.260 877 M C 2.224 178.527 176.300 0.005 0.000 1.068 877 M CA 1.900 57.202 55.300 0.003 0.000 1.109 877 M CB -0.583 32.019 32.600 0.004 0.000 1.342 877 M HN 0.169 nan 8.290 nan 0.000 0.405 878 I N -0.544 120.029 120.570 0.006 0.000 2.286 878 I HA -0.274 4.058 4.170 0.270 0.000 0.248 878 I C 2.444 178.564 176.117 0.005 0.000 1.115 878 I CA 1.235 62.539 61.300 0.006 0.000 1.392 878 I CB -0.417 37.587 38.000 0.006 0.000 1.065 878 I HN 0.268 nan 8.210 nan 0.000 0.418 879 R N 0.764 121.267 120.500 0.004 0.000 2.148 879 R HA 0.008 4.509 4.340 0.270 0.000 0.223 879 R C 0.296 176.598 176.300 0.003 0.000 1.088 879 R CA 0.754 56.856 56.100 0.003 0.000 0.985 879 R CB -0.140 30.161 30.300 0.002 0.000 0.880 879 R HN 0.427 nan 8.270 nan 0.000 0.451 880 N N 0.741 119.443 118.700 0.003 0.000 2.757 880 N HA 0.124 5.026 4.740 0.270 0.000 0.296 880 N C -2.256 173.257 175.510 0.004 0.000 1.874 880 N CA -0.919 52.133 53.050 0.003 0.000 0.885 880 N CB 1.484 39.972 38.487 0.002 0.000 1.242 880 N HN 0.048 nan 8.380 nan 0.000 0.488 881 P HA -0.086 nan 4.420 nan 0.000 0.225 881 P C 1.305 178.609 177.300 0.007 0.000 1.148 881 P CA 0.667 63.771 63.100 0.007 0.000 0.779 881 P CB 0.396 32.102 31.700 0.009 0.000 0.780 882 A N 1.291 124.115 122.820 0.006 0.000 1.978 882 A HA -0.188 4.294 4.320 0.270 0.000 0.220 882 A C 2.444 180.031 177.584 0.005 0.000 1.170 882 A CA 2.232 54.273 52.037 0.006 0.000 0.636 882 A CB -1.540 17.463 19.000 0.005 0.000 0.810 882 A HN 0.407 nan 8.150 nan 0.000 0.448 883 S N -0.183 115.520 115.700 0.004 0.000 2.442 883 S HA -0.032 4.600 4.470 0.270 0.000 0.236 883 S C 1.607 176.210 174.600 0.004 0.000 1.007 883 S CA 1.278 59.480 58.200 0.003 0.000 0.965 883 S CB -0.615 62.586 63.200 0.002 0.000 0.773 883 S HN 0.477 nan 8.310 nan 0.000 0.504 884 L N 0.545 121.771 121.223 0.005 0.000 2.478 884 L HA 0.067 4.569 4.340 0.270 0.000 0.223 884 L C 2.561 179.435 176.870 0.008 0.000 1.140 884 L CA 0.436 55.280 54.840 0.006 0.000 0.842 884 L CB -0.377 41.687 42.059 0.008 0.000 0.953 884 L HN 0.227 nan 8.230 nan 0.000 0.452 885 K N 0.151 120.555 120.400 0.007 0.000 2.365 885 K HA 0.087 4.568 4.320 0.270 0.000 0.199 885 K C 0.835 177.438 176.600 0.006 0.000 1.045 885 K CA 0.418 56.709 56.287 0.007 0.000 0.962 885 K CB -0.490 32.014 32.500 0.007 0.000 0.759 885 K HN 0.262 nan 8.250 nan 0.000 0.469 886 I N 1.728 122.301 120.570 0.006 0.000 2.421 886 I HA 0.093 4.425 4.170 0.270 0.000 0.291 886 I C -0.278 175.842 176.117 0.006 0.000 1.089 886 I CA -0.121 61.182 61.300 0.006 0.000 1.354 886 I CB 0.628 38.632 38.000 0.007 0.000 1.413 886 I HN -0.113 nan 8.210 nan 0.000 0.513 887 V N 5.871 125.787 119.914 0.003 0.000 2.864 887 V HA 0.704 4.986 4.120 0.270 0.000 0.314 887 V C 0.429 176.520 176.094 -0.004 0.000 1.073 887 V CA -0.711 61.588 62.300 -0.001 0.000 0.956 887 V CB 1.858 33.679 31.823 -0.003 0.000 1.023 887 V HN 0.806 nan 8.190 nan 0.000 0.435 888 A N 0.000 122.812 122.820 -0.013 0.000 2.254 888 A HA 0.000 4.482 4.320 0.270 0.000 0.244 888 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 888 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486