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 1uj3_1_C DATA FIRST_RESID 606 DATA SEQUENCE TVAAYNLTWK STNFKTILEW EPKPVNQVYT VQISTKSGDW KSKcFYTTDT DATA SEQUENCE EcDLTDEIVK DVKQTYLARV FSYPAGNVES TGSAGEPLYE NSPEFTPYLE DATA SEQUENCE TNLGQPTIQS FEQVGTKVNV TVEDERTLVR RNNTFLSLRD VFGKDLIYTL DATA SEQUENCE YYWKSSSSGK KTAKTNTNEF LIDVDKGENY cFSVQAVIPS RTVNRKSTDS DATA SEQUENCE PVEcM 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 606 T HA 0.000 nan 4.350 nan 0.000 0.228 606 T C 0.000 174.738 174.700 0.063 0.000 1.109 606 T CA 0.000 62.127 62.100 0.045 0.000 1.349 606 T CB 0.000 68.889 68.868 0.036 0.000 0.612 607 V N 2.674 122.646 119.914 0.097 0.000 2.370 607 V HA 0.752 4.873 4.120 0.003 0.000 0.283 607 V C 1.216 177.416 176.094 0.176 0.000 1.023 607 V CA -0.389 61.987 62.300 0.126 0.000 0.857 607 V CB 1.001 32.919 31.823 0.158 0.000 0.985 607 V HN 1.391 nan 8.190 nan 0.000 0.443 608 A N 4.494 127.392 122.820 0.131 0.000 2.520 608 A HA 0.586 4.907 4.320 0.003 0.000 0.235 608 A C 0.779 178.478 177.584 0.192 0.000 1.065 608 A CA 0.477 52.586 52.037 0.121 0.000 0.764 608 A CB 0.181 19.219 19.000 0.064 0.000 1.002 608 A HN 1.372 nan 8.150 nan 0.000 0.502 609 A N 1.131 124.006 122.820 0.092 0.000 2.371 609 A HA 0.618 4.939 4.320 0.003 0.000 0.257 609 A C -0.176 177.466 177.584 0.097 0.000 1.089 609 A CA 0.081 52.138 52.037 0.032 0.000 0.794 609 A CB -0.098 18.657 19.000 -0.407 0.000 1.029 609 A HN 1.624 nan 8.150 nan 0.000 0.488 610 Y N -0.978 119.315 120.300 -0.013 0.000 2.669 610 Y HA 0.629 5.180 4.550 0.003 0.000 0.335 610 Y C 0.045 175.948 175.900 0.006 0.000 1.116 610 Y CA -1.962 56.125 58.100 -0.023 0.000 1.081 610 Y CB 0.585 39.042 38.460 -0.005 0.000 1.297 610 Y HN 0.608 nan 8.280 nan 0.000 0.484 611 N N -0.121 118.635 118.700 0.093 0.000 2.740 611 N HA -0.168 4.574 4.740 0.003 0.000 0.248 611 N C -1.539 173.940 175.510 -0.053 0.000 1.062 611 N CA 0.630 53.682 53.050 0.002 0.000 0.704 611 N CB -1.287 37.157 38.487 -0.070 0.000 0.968 611 N HN 0.664 nan 8.380 nan 0.000 0.547 612 L N 0.554 121.747 121.223 -0.049 0.000 2.433 612 L HA 0.228 4.569 4.340 0.003 0.000 0.275 612 L C 1.256 178.062 176.870 -0.106 0.000 1.128 612 L CA 0.532 55.313 54.840 -0.098 0.000 0.875 612 L CB 0.463 42.417 42.059 -0.176 0.000 1.171 612 L HN 0.318 nan 8.230 nan 0.000 0.463 613 T N -0.964 113.505 114.554 -0.142 0.000 2.893 613 T HA 0.601 4.952 4.350 0.003 0.000 0.291 613 T C -0.916 173.676 174.700 -0.180 0.000 1.028 613 T CA -0.858 61.197 62.100 -0.076 0.000 0.995 613 T CB 0.882 69.741 68.868 -0.015 0.000 1.051 613 T HN 0.264 nan 8.240 nan 0.000 0.470 614 W N 1.648 122.904 121.300 -0.073 0.000 2.390 614 W HA 0.627 5.289 4.660 0.004 0.000 0.312 614 W C 0.190 176.617 176.519 -0.154 0.000 1.123 614 W CA -0.802 56.422 57.345 -0.201 0.000 1.202 614 W CB 1.289 30.489 29.460 -0.433 0.000 1.251 614 W HN 0.266 nan 8.180 nan 0.000 0.511 615 K N 2.666 123.101 120.400 0.057 0.000 2.394 615 K HA 0.527 4.849 4.320 0.003 0.000 0.260 615 K C -0.915 175.705 176.600 0.034 0.000 0.967 615 K CA -0.687 55.621 56.287 0.036 0.000 0.855 615 K CB 1.815 34.310 32.500 -0.009 0.000 1.101 615 K HN 0.336 nan 8.250 nan 0.000 0.433 616 S N 1.514 117.255 115.700 0.068 0.000 2.575 616 S HA 0.609 5.080 4.470 0.003 0.000 0.278 616 S C -1.354 173.284 174.600 0.063 0.000 1.139 616 S CA -0.379 57.875 58.200 0.090 0.000 0.954 616 S CB 1.021 64.343 63.200 0.204 0.000 1.054 616 S HN 0.423 nan 8.310 nan 0.000 0.483 617 T N 4.459 119.031 114.554 0.031 0.000 2.937 617 T HA 0.408 4.759 4.350 0.003 0.000 0.297 617 T C -0.502 174.182 174.700 -0.027 0.000 0.991 617 T CA -0.614 61.480 62.100 -0.011 0.000 0.990 617 T CB 0.993 69.865 68.868 0.007 0.000 0.991 617 T HN 0.727 nan 8.240 nan 0.000 0.440 618 N N 2.028 120.653 118.700 -0.126 0.000 2.716 618 N HA -0.206 4.536 4.740 0.003 0.000 0.250 618 N C 0.176 175.712 175.510 0.043 0.000 1.033 618 N CA 0.908 53.897 53.050 -0.103 0.000 0.727 618 N CB -1.300 37.229 38.487 0.069 0.000 0.950 618 N HN 0.807 nan 8.380 nan 0.000 0.541 619 F N -3.577 116.461 119.950 0.147 0.000 2.590 619 F HA -0.302 4.226 4.527 0.002 0.000 0.471 619 F C 1.028 176.901 175.800 0.122 0.000 0.551 619 F CA 1.378 59.466 58.000 0.146 0.000 1.228 619 F CB -1.295 37.776 39.000 0.117 0.000 1.862 619 F HN 0.230 nan 8.300 nan 0.000 0.271 620 K N 2.202 122.725 120.400 0.206 0.000 2.378 620 K HA 0.369 4.690 4.320 0.003 0.000 0.288 620 K C -0.335 176.335 176.600 0.116 0.000 1.057 620 K CA 0.592 56.962 56.287 0.140 0.000 0.971 620 K CB 0.470 33.024 32.500 0.089 0.000 0.975 620 K HN 0.130 nan 8.250 nan 0.000 0.475 621 T N 5.479 120.101 114.554 0.113 0.000 2.824 621 T HA 0.498 4.850 4.350 0.003 0.000 0.282 621 T C -0.447 174.288 174.700 0.059 0.000 0.993 621 T CA -0.602 61.545 62.100 0.080 0.000 0.967 621 T CB 0.761 69.683 68.868 0.090 0.000 0.960 621 T HN 0.473 nan 8.240 nan 0.000 0.441 622 I N 3.103 123.686 120.570 0.022 0.000 2.499 622 I HA 0.387 4.558 4.170 0.003 0.000 0.288 622 I C -1.007 175.040 176.117 -0.116 0.000 1.048 622 I CA -1.037 60.244 61.300 -0.030 0.000 1.062 622 I CB 2.191 40.165 38.000 -0.044 0.000 1.238 622 I HN 0.382 nan 8.210 nan 0.000 0.426 623 L N 6.983 128.079 121.223 -0.211 0.000 2.305 623 L HA 0.459 4.801 4.340 0.003 0.000 0.281 623 L C -0.344 176.436 176.870 -0.151 0.000 1.085 623 L CA 0.553 55.155 54.840 -0.397 0.000 0.813 623 L CB 0.672 42.404 42.059 -0.545 0.000 1.157 623 L HN 0.550 nan 8.230 nan 0.000 0.436 624 E N 3.553 123.646 120.200 -0.178 0.000 2.320 624 E HA 0.644 4.996 4.350 0.003 0.000 0.264 624 E C -1.729 174.811 176.600 -0.100 0.000 0.923 624 E CA -0.528 55.715 56.400 -0.262 0.000 0.796 624 E CB 2.061 31.605 29.700 -0.261 0.000 1.262 624 E HN 0.669 nan 8.360 nan 0.000 0.428 625 W N -0.334 120.767 121.300 -0.333 0.000 2.881 625 W HA 0.475 5.139 4.660 0.006 0.000 0.380 625 W C -1.552 174.697 176.519 -0.450 0.000 1.170 625 W CA -0.697 56.407 57.345 -0.401 0.000 1.171 625 W CB 0.444 29.631 29.460 -0.455 0.000 1.464 625 W HN 0.107 nan 8.180 nan 0.000 0.574 626 E N 1.737 121.736 120.200 -0.336 0.000 2.277 626 E HA 0.593 4.945 4.350 0.003 0.000 0.266 626 E C -2.572 173.830 176.600 -0.331 0.000 0.901 626 E CA -1.722 54.301 56.400 -0.630 0.000 0.782 626 E CB 2.718 31.489 29.700 -1.549 0.000 1.228 626 E HN 0.226 nan 8.360 nan 0.000 0.424 627 P HA 0.277 nan 4.420 nan 0.000 0.290 627 P C -0.855 176.523 177.300 0.131 0.000 1.307 627 P CA -0.867 62.246 63.100 0.022 0.000 0.948 627 P CB 1.697 33.550 31.700 0.256 0.000 1.312 628 K N 1.794 122.231 120.400 0.063 0.000 2.511 628 K HA 0.073 4.395 4.320 0.003 0.000 0.280 628 K C -1.746 174.959 176.600 0.175 0.000 1.008 628 K CA -0.930 55.408 56.287 0.085 0.000 1.050 628 K CB -0.414 32.107 32.500 0.035 0.000 0.889 628 K HN 0.327 nan 8.250 nan 0.000 0.484 629 P HA -0.004 nan 4.420 nan 0.000 0.271 629 P C -0.871 176.470 177.300 0.070 0.000 1.216 629 P CA -0.260 62.921 63.100 0.135 0.000 0.771 629 P CB 0.826 32.539 31.700 0.023 0.000 0.864 630 V N -0.329 119.619 119.914 0.056 0.000 2.357 630 V HA 0.423 4.545 4.120 0.003 0.000 0.281 630 V C 0.246 176.354 176.094 0.024 0.000 1.015 630 V CA -0.828 61.497 62.300 0.042 0.000 0.827 630 V CB 0.429 32.283 31.823 0.053 0.000 1.018 630 V HN 0.623 nan 8.190 nan 0.000 0.432 631 N N 2.367 121.075 118.700 0.014 0.000 2.776 631 N HA -0.189 4.553 4.740 0.003 0.000 0.250 631 N C 0.011 175.520 175.510 -0.001 0.000 1.112 631 N CA 1.692 54.747 53.050 0.009 0.000 0.733 631 N CB -0.736 37.760 38.487 0.015 0.000 1.097 631 N HN 1.159 nan 8.380 nan 0.000 0.558 632 Q N -2.134 117.647 119.800 -0.032 0.000 2.462 632 Q HA 0.754 5.096 4.340 0.003 0.000 0.285 632 Q C -0.531 175.366 176.000 -0.170 0.000 1.035 632 Q CA -1.051 54.706 55.803 -0.077 0.000 0.799 632 Q CB 2.229 30.902 28.738 -0.108 0.000 1.452 632 Q HN 0.003 nan 8.270 nan 0.000 0.404 633 V N -2.094 117.740 119.914 -0.132 0.000 3.126 633 V HA 0.724 4.845 4.120 0.003 0.000 0.314 633 V C -1.425 174.580 176.094 -0.148 0.000 1.138 633 V CA -0.854 61.388 62.300 -0.098 0.000 1.034 633 V CB 1.506 33.438 31.823 0.181 0.000 1.075 633 V HN 0.829 nan 8.190 nan 0.000 0.442 634 Y N -1.012 119.484 120.300 0.326 0.000 2.536 634 Y HA 0.798 5.348 4.550 0.001 0.000 0.347 634 Y C 0.278 176.285 175.900 0.179 0.000 1.000 634 Y CA -0.783 57.459 58.100 0.238 0.000 1.051 634 Y CB 2.554 41.123 38.460 0.181 0.000 1.259 634 Y HN 0.712 nan 8.280 nan 0.000 0.468 635 T N 2.322 117.055 114.554 0.298 0.000 2.841 635 T HA 0.555 4.906 4.350 0.003 0.000 0.285 635 T C -1.055 173.638 174.700 -0.012 0.000 0.991 635 T CA -0.604 61.537 62.100 0.068 0.000 0.966 635 T CB 1.031 69.951 68.868 0.088 0.000 0.962 635 T HN 0.330 nan 8.240 nan 0.000 0.438 636 V N 4.332 124.146 119.914 -0.167 0.000 2.472 636 V HA 0.499 4.621 4.120 0.003 0.000 0.290 636 V C -0.111 175.906 176.094 -0.129 0.000 1.037 636 V CA -0.734 61.433 62.300 -0.221 0.000 0.908 636 V CB 1.737 33.411 31.823 -0.249 0.000 0.985 636 V HN 0.788 nan 8.190 nan 0.000 0.454 637 Q N 3.314 123.093 119.800 -0.035 0.000 2.377 637 Q HA 0.685 5.026 4.340 0.003 0.000 0.271 637 Q C -1.181 175.031 176.000 0.353 0.000 1.077 637 Q CA -0.646 55.257 55.803 0.167 0.000 0.820 637 Q CB 3.383 32.276 28.738 0.258 0.000 1.347 637 Q HN 0.718 nan 8.270 nan 0.000 0.444 638 I N 1.045 121.850 120.570 0.392 0.000 2.582 638 I HA 0.471 4.643 4.170 0.003 0.000 0.292 638 I C -1.250 175.013 176.117 0.243 0.000 1.066 638 I CA -0.410 61.109 61.300 0.365 0.000 1.053 638 I CB 1.852 40.010 38.000 0.264 0.000 1.241 638 I HN 0.751 nan 8.210 nan 0.000 0.421 639 S N 2.717 118.406 115.700 -0.018 0.000 2.538 639 S HA 0.242 4.713 4.470 0.003 0.000 0.288 639 S C -0.066 174.444 174.600 -0.149 0.000 1.108 639 S CA -0.564 57.461 58.200 -0.291 0.000 0.971 639 S CB 1.661 64.189 63.200 -1.120 0.000 1.041 639 S HN 0.657 nan 8.310 nan 0.000 0.483 640 T N 1.638 116.120 114.554 -0.119 0.000 3.802 640 T HA 0.129 4.480 4.350 0.003 0.000 0.243 640 T C 0.887 175.396 174.700 -0.318 0.000 0.934 640 T CA 0.449 62.396 62.100 -0.255 0.000 0.931 640 T CB -1.715 67.056 68.868 -0.163 0.000 1.167 640 T HN 0.880 nan 8.240 nan 0.000 0.655 641 K N -0.331 119.883 120.400 -0.311 0.000 3.377 641 K HA -0.229 4.093 4.320 0.003 0.000 0.314 641 K C 1.119 177.589 176.600 -0.216 0.000 1.246 641 K CA 1.466 57.596 56.287 -0.261 0.000 0.961 641 K CB -1.447 30.918 32.500 -0.224 0.000 1.233 641 K HN 0.483 nan 8.250 nan 0.000 0.428 642 S N -0.971 114.601 115.700 -0.212 0.000 2.603 642 S HA 0.181 4.653 4.470 0.003 0.000 0.220 642 S C 1.348 175.861 174.600 -0.145 0.000 0.967 642 S CA 0.865 58.977 58.200 -0.147 0.000 0.920 642 S CB 0.616 63.746 63.200 -0.118 0.000 0.773 642 S HN 0.805 nan 8.310 nan 0.000 0.529 643 G N 2.749 111.403 108.800 -0.243 0.000 4.391 643 G HA2 -0.285 3.676 3.960 0.003 0.000 0.210 643 G HA3 -0.285 3.676 3.960 0.003 0.000 0.210 643 G C -0.217 174.468 174.900 -0.358 0.000 1.547 643 G CA -0.218 44.734 45.100 -0.247 0.000 1.103 643 G HN 0.636 nan 8.290 nan 0.000 0.637 644 D N 1.954 122.274 120.400 -0.133 0.000 3.304 644 D HA 0.053 4.695 4.640 0.003 0.000 0.241 644 D C 0.106 176.377 176.300 -0.049 0.000 1.310 644 D CA 0.594 54.582 54.000 -0.020 0.000 0.884 644 D CB -0.451 40.354 40.800 0.009 0.000 1.167 644 D HN 0.485 nan 8.370 nan 0.000 0.598 645 W N 2.254 123.612 121.300 0.096 0.000 2.215 645 W HA 0.370 5.031 4.660 0.002 0.000 0.342 645 W C 1.126 177.706 176.519 0.102 0.000 1.237 645 W CA -0.690 56.722 57.345 0.110 0.000 1.283 645 W CB 0.755 30.297 29.460 0.137 0.000 1.131 645 W HN 0.275 nan 8.180 nan 0.000 0.606 646 K N 1.198 121.822 120.400 0.373 0.000 2.615 646 K HA 0.345 4.666 4.320 0.003 0.000 0.249 646 K C -0.971 175.726 176.600 0.162 0.000 0.977 646 K CA -0.403 56.023 56.287 0.231 0.000 0.833 646 K CB 1.085 33.688 32.500 0.171 0.000 1.208 646 K HN 0.386 nan 8.250 nan 0.000 0.443 647 S N 3.503 119.248 115.700 0.075 0.000 2.531 647 S HA 0.164 4.635 4.470 0.003 0.000 0.279 647 S C 0.519 174.889 174.600 -0.382 0.000 1.305 647 S CA -0.470 57.604 58.200 -0.210 0.000 1.058 647 S CB 1.059 64.052 63.200 -0.344 0.000 0.899 647 S HN 0.557 nan 8.310 nan 0.000 0.493 648 K N 0.632 120.779 120.400 -0.423 0.000 2.462 648 K HA 0.210 4.532 4.320 0.003 0.000 0.201 648 K C -0.164 176.258 176.600 -0.297 0.000 1.268 648 K CA 0.394 56.530 56.287 -0.252 0.000 0.933 648 K CB 0.508 32.974 32.500 -0.056 0.000 1.162 648 K HN 0.516 nan 8.250 nan 0.000 0.527 649 c N 2.489 120.872 118.600 -0.362 0.000 2.293 649 c HA 0.549 5.121 4.570 0.003 0.000 0.323 649 c C -0.564 173.360 174.090 -0.278 0.000 1.240 649 c CA -0.937 55.303 56.329 -0.149 0.000 1.497 649 c CB -1.089 41.442 42.510 0.035 0.000 2.171 649 c HN 0.114 nan 8.230 nan 0.000 0.465 650 F N 2.375 122.307 119.950 -0.030 0.000 2.421 650 F HA 0.418 4.946 4.527 0.001 0.000 0.337 650 F C 0.360 176.082 175.800 -0.130 0.000 1.105 650 F CA -0.696 57.164 58.000 -0.233 0.000 1.049 650 F CB 0.392 39.250 39.000 -0.237 0.000 1.139 650 F HN 0.628 nan 8.300 nan 0.000 0.479 651 Y N 0.158 120.623 120.300 0.275 0.000 2.967 651 Y HA -0.273 4.278 4.550 0.001 0.000 0.208 651 Y C 0.612 176.618 175.900 0.177 0.000 1.214 651 Y CA 0.548 58.753 58.100 0.176 0.000 0.915 651 Y CB -2.226 36.274 38.460 0.066 0.000 1.218 651 Y HN 0.634 nan 8.280 nan 0.000 0.472 652 T N -0.954 113.780 114.554 0.301 0.000 2.945 652 T HA 0.513 4.865 4.350 0.003 0.000 0.286 652 T C 1.178 176.047 174.700 0.283 0.000 1.025 652 T CA 0.004 62.267 62.100 0.273 0.000 1.039 652 T CB 1.226 70.258 68.868 0.273 0.000 1.068 652 T HN 0.397 nan 8.240 nan 0.000 0.497 653 T N -0.016 114.663 114.554 0.208 0.000 3.060 653 T HA 0.218 4.570 4.350 0.003 0.000 0.249 653 T C 0.338 175.162 174.700 0.207 0.000 1.079 653 T CA -0.301 61.908 62.100 0.182 0.000 1.013 653 T CB -0.041 68.888 68.868 0.102 0.000 0.975 653 T HN 0.492 nan 8.240 nan 0.000 0.518 654 D N 3.183 123.688 120.400 0.174 0.000 2.368 654 D HA 0.177 4.819 4.640 0.003 0.000 0.240 654 D C 1.008 177.250 176.300 -0.097 0.000 1.169 654 D CA 0.502 54.516 54.000 0.023 0.000 0.906 654 D CB 1.180 41.974 40.800 -0.009 0.000 1.187 654 D HN 0.412 nan 8.370 nan 0.000 0.435 655 T N -2.630 111.607 114.554 -0.529 0.000 3.266 655 T HA 0.281 4.633 4.350 0.003 0.000 0.278 655 T C 0.195 173.709 174.700 -1.977 0.000 1.010 655 T CA -0.640 60.610 62.100 -1.416 0.000 0.909 655 T CB -0.207 68.089 68.868 -0.954 0.000 1.122 655 T HN 0.550 nan 8.240 nan 0.000 0.536 656 E N -0.574 118.856 120.200 -1.283 0.000 2.413 656 E HA 0.608 4.960 4.350 0.003 0.000 0.277 656 E C -1.868 174.609 176.600 -0.204 0.000 0.958 656 E CA -1.293 54.663 56.400 -0.739 0.000 0.779 656 E CB 1.688 31.147 29.700 -0.402 0.000 1.278 656 E HN 0.126 nan 8.360 nan 0.000 0.456 657 c N 2.411 121.032 118.600 0.035 0.000 2.599 657 c HA 0.349 4.920 4.570 0.003 0.000 0.354 657 c C -1.170 172.940 174.090 0.033 0.000 1.092 657 c CA -0.633 55.761 56.329 0.108 0.000 1.280 657 c CB 0.717 43.352 42.510 0.210 0.000 1.829 657 c HN 0.833 nan 8.230 nan 0.000 0.454 658 D N 4.287 124.704 120.400 0.029 0.000 2.346 658 D HA 0.190 4.831 4.640 0.003 0.000 0.260 658 D C 0.498 176.826 176.300 0.046 0.000 1.252 658 D CA 0.271 54.289 54.000 0.030 0.000 0.895 658 D CB 0.712 41.533 40.800 0.034 0.000 1.097 658 D HN 0.727 nan 8.370 nan 0.000 0.489 659 L N 3.317 124.573 121.223 0.056 0.000 2.818 659 L HA 0.064 4.406 4.340 0.003 0.000 0.243 659 L C 2.087 178.992 176.870 0.058 0.000 1.185 659 L CA -0.190 54.690 54.840 0.067 0.000 0.988 659 L CB 0.184 42.311 42.059 0.112 0.000 1.292 659 L HN 0.293 nan 8.230 nan 0.000 0.519 660 T N -0.517 114.078 114.554 0.070 0.000 2.699 660 T HA -0.217 4.135 4.350 0.003 0.000 0.268 660 T C 1.377 176.113 174.700 0.060 0.000 1.036 660 T CA 1.745 63.894 62.100 0.081 0.000 1.147 660 T CB -0.129 68.799 68.868 0.099 0.000 0.862 660 T HN 0.347 nan 8.240 nan 0.000 0.446 661 D N 0.605 121.041 120.400 0.060 0.000 2.190 661 D HA -0.093 4.549 4.640 0.003 0.000 0.200 661 D C 2.238 178.557 176.300 0.033 0.000 0.992 661 D CA 0.939 54.973 54.000 0.057 0.000 0.854 661 D CB -0.045 40.794 40.800 0.065 0.000 0.936 661 D HN 0.428 nan 8.370 nan 0.000 0.462 662 E N 0.174 120.375 120.200 0.003 0.000 2.099 662 E HA -0.027 4.324 4.350 0.003 0.000 0.191 662 E C 2.448 178.939 176.600 -0.181 0.000 0.962 662 E CA 0.130 56.512 56.400 -0.030 0.000 0.826 662 E CB -0.228 29.468 29.700 -0.007 0.000 0.788 662 E HN 0.429 nan 8.360 nan 0.000 0.461 663 I N 0.223 120.581 120.570 -0.353 0.000 2.286 663 I HA -0.161 4.010 4.170 0.003 0.000 0.248 663 I C 2.228 178.276 176.117 -0.114 0.000 1.115 663 I CA 1.056 62.002 61.300 -0.589 0.000 1.392 663 I CB -1.054 36.734 38.000 -0.353 0.000 1.065 663 I HN -0.059 nan 8.210 nan 0.000 0.418 664 V N -1.211 118.684 119.914 -0.031 0.000 3.444 664 V HA 0.010 4.131 4.120 0.003 0.000 0.271 664 V C 2.037 178.119 176.094 -0.021 0.000 1.188 664 V CA 1.152 63.437 62.300 -0.026 0.000 1.168 664 V CB -1.527 30.304 31.823 0.013 0.000 0.810 664 V HN 0.466 nan 8.190 nan 0.000 0.500 665 K N 0.619 121.034 120.400 0.024 0.000 2.366 665 K HA 0.073 4.394 4.320 0.003 0.000 0.198 665 K C 0.495 177.120 176.600 0.042 0.000 1.044 665 K CA 0.951 57.260 56.287 0.037 0.000 0.973 665 K CB 0.151 32.694 32.500 0.072 0.000 0.767 665 K HN 0.598 nan 8.250 nan 0.000 0.475 666 D N -0.066 120.388 120.400 0.091 0.000 2.492 666 D HA -0.044 4.598 4.640 0.003 0.000 0.229 666 D C 0.613 176.983 176.300 0.116 0.000 1.345 666 D CA -0.056 53.979 54.000 0.058 0.000 0.912 666 D CB 0.787 41.618 40.800 0.052 0.000 1.526 666 D HN -0.094 nan 8.370 nan 0.000 0.505 667 V N 1.562 121.471 119.914 -0.008 0.000 2.720 667 V HA -0.086 4.035 4.120 0.003 0.000 0.256 667 V C 1.787 177.934 176.094 0.088 0.000 1.082 667 V CA 1.141 63.466 62.300 0.041 0.000 1.101 667 V CB -0.478 31.224 31.823 -0.202 0.000 0.693 667 V HN 0.268 nan 8.190 nan 0.000 0.479 668 K N 0.097 120.474 120.400 -0.038 0.000 2.314 668 K HA 0.084 4.406 4.320 0.003 0.000 0.198 668 K C 1.226 177.770 176.600 -0.093 0.000 1.045 668 K CA 0.151 56.385 56.287 -0.090 0.000 0.988 668 K CB 0.029 32.393 32.500 -0.227 0.000 0.783 668 K HN 0.565 nan 8.250 nan 0.000 0.484 669 Q N 1.434 121.171 119.800 -0.106 0.000 2.454 669 Q HA 0.023 4.365 4.340 0.003 0.000 0.247 669 Q C -0.723 175.073 176.000 -0.340 0.000 1.028 669 Q CA 0.755 56.402 55.803 -0.261 0.000 0.910 669 Q CB 0.870 29.380 28.738 -0.380 0.000 1.276 669 Q HN -0.111 nan 8.270 nan 0.000 0.489 670 T N 3.530 117.843 114.554 -0.401 0.000 2.875 670 T HA 0.482 4.833 4.350 0.003 0.000 0.284 670 T C -1.078 173.332 174.700 -0.483 0.000 0.995 670 T CA -0.083 61.833 62.100 -0.306 0.000 1.060 670 T CB 0.237 68.993 68.868 -0.187 0.000 0.967 670 T HN 0.417 nan 8.240 nan 0.000 0.476 671 Y N 1.497 121.758 120.300 -0.065 0.000 2.485 671 Y HA 0.633 5.186 4.550 0.004 0.000 0.345 671 Y C -0.305 175.648 175.900 0.088 0.000 0.998 671 Y CA -1.322 56.779 58.100 0.001 0.000 1.059 671 Y CB 1.327 39.820 38.460 0.055 0.000 1.234 671 Y HN 0.228 nan 8.280 nan 0.000 0.461 672 L N 2.371 123.740 121.223 0.244 0.000 2.365 672 L HA 0.856 5.197 4.340 0.003 0.000 0.273 672 L C -0.699 176.421 176.870 0.417 0.000 1.000 672 L CA -0.599 54.403 54.840 0.270 0.000 0.819 672 L CB 1.357 43.419 42.059 0.005 0.000 1.284 672 L HN 0.832 nan 8.230 nan 0.000 0.418 673 A N 5.093 128.240 122.820 0.544 0.000 2.430 673 A HA 0.985 5.307 4.320 0.003 0.000 0.300 673 A C -0.950 176.774 177.584 0.232 0.000 1.124 673 A CA -0.661 51.633 52.037 0.429 0.000 0.766 673 A CB 1.895 20.947 19.000 0.086 0.000 1.328 673 A HN 0.757 nan 8.150 nan 0.000 0.424 674 R N -0.366 120.109 120.500 -0.041 0.000 2.604 674 R HA 0.693 5.035 4.340 0.003 0.000 0.270 674 R C -2.129 173.828 176.300 -0.573 0.000 1.052 674 R CA -0.725 55.106 56.100 -0.448 0.000 0.902 674 R CB 1.554 31.370 30.300 -0.807 0.000 1.233 674 R HN 0.355 nan 8.270 nan 0.000 0.455 675 V N 3.213 122.697 119.914 -0.718 0.000 2.409 675 V HA 0.456 4.578 4.120 0.003 0.000 0.291 675 V C -0.792 174.946 176.094 -0.593 0.000 1.020 675 V CA -0.555 61.290 62.300 -0.759 0.000 0.848 675 V CB 1.107 32.202 31.823 -1.214 0.000 0.990 675 V HN 0.584 nan 8.190 nan 0.000 0.430 676 F N 2.030 121.826 119.950 -0.255 0.000 2.404 676 F HA 0.491 5.019 4.527 0.002 0.000 0.339 676 F C 0.937 176.612 175.800 -0.208 0.000 1.105 676 F CA 0.020 57.870 58.000 -0.250 0.000 1.087 676 F CB 1.750 40.551 39.000 -0.331 0.000 1.143 676 F HN 0.383 nan 8.300 nan 0.000 0.491 677 S N 2.696 118.353 115.700 -0.072 0.000 2.462 677 S HA 0.585 5.057 4.470 0.003 0.000 0.294 677 S C -1.396 173.030 174.600 -0.290 0.000 1.144 677 S CA -0.537 57.634 58.200 -0.049 0.000 1.088 677 S CB 0.620 63.860 63.200 0.068 0.000 1.009 677 S HN 0.380 nan 8.310 nan 0.000 0.484 678 Y N 2.244 122.582 120.300 0.064 0.000 2.477 678 Y HA 0.449 5.000 4.550 0.002 0.000 0.347 678 Y C -2.350 173.556 175.900 0.009 0.000 0.981 678 Y CA -2.441 55.700 58.100 0.068 0.000 1.033 678 Y CB 1.459 40.008 38.460 0.149 0.000 1.245 678 Y HN 0.418 nan 8.280 nan 0.000 0.455 679 P HA 0.307 nan 4.420 nan 0.000 0.269 679 P C -1.100 176.236 177.300 0.060 0.000 1.209 679 P CA 0.082 63.230 63.100 0.080 0.000 0.776 679 P CB 1.348 33.085 31.700 0.063 0.000 0.876 680 A N 1.747 124.583 122.820 0.027 0.000 2.449 680 A HA 0.793 5.114 4.320 0.003 0.000 0.302 680 A C 0.122 177.707 177.584 0.001 0.000 1.048 680 A CA -0.094 51.949 52.037 0.010 0.000 0.708 680 A CB 1.287 20.295 19.000 0.013 0.000 1.274 680 A HN 0.901 nan 8.150 nan 0.000 0.410 681 G N 0.872 109.667 108.800 -0.009 0.000 2.698 681 G HA2 -0.193 3.769 3.960 0.003 0.000 0.225 681 G HA3 -0.193 3.769 3.960 0.003 0.000 0.225 681 G C -0.102 174.792 174.900 -0.010 0.000 1.345 681 G CA -0.135 44.960 45.100 -0.008 0.000 0.871 681 G HN 1.284 nan 8.290 nan 0.000 0.540 682 N N 0.301 118.996 118.700 -0.008 0.000 2.549 682 N HA 0.402 5.143 4.740 0.003 0.000 0.267 682 N C 0.465 175.973 175.510 -0.003 0.000 1.182 682 N CA 0.167 53.212 53.050 -0.008 0.000 1.019 682 N CB -0.111 38.372 38.487 -0.007 0.000 1.380 682 N HN 1.103 nan 8.380 nan 0.000 0.505 683 V N -0.440 119.472 119.914 -0.002 0.000 3.112 683 V HA 0.492 4.614 4.120 0.003 0.000 0.310 683 V C 0.434 176.530 176.094 0.003 0.000 1.364 683 V CA -0.865 61.436 62.300 0.002 0.000 1.058 683 V CB 1.323 33.150 31.823 0.007 0.000 1.079 683 V HN 0.214 nan 8.190 nan 0.000 0.463 684 E N 1.413 121.617 120.200 0.006 0.000 3.840 684 E HA 0.550 4.902 4.350 0.003 0.000 0.562 684 E C 0.026 176.633 176.600 0.010 0.000 0.276 684 E CA 1.348 57.752 56.400 0.007 0.000 3.476 684 E CB -0.000 29.704 29.700 0.008 0.000 2.293 684 E HN 1.401 nan 8.360 nan 0.000 0.336 685 S N -2.211 113.497 115.700 0.014 0.000 2.354 685 S HA 0.097 4.569 4.470 0.003 0.000 0.306 685 S C 0.251 174.863 174.600 0.020 0.000 0.900 685 S CA -0.093 58.120 58.200 0.021 0.000 0.921 685 S CB 0.116 63.327 63.200 0.019 0.000 1.209 685 S HN 0.215 nan 8.310 nan 0.000 0.433 686 T N 2.610 117.178 114.554 0.023 0.000 2.701 686 T HA -0.105 4.247 4.350 0.003 0.000 0.265 686 T C 1.258 175.968 174.700 0.016 0.000 1.032 686 T CA 2.536 64.648 62.100 0.020 0.000 1.158 686 T CB -0.604 68.278 68.868 0.023 0.000 0.854 686 T HN 1.079 nan 8.240 nan 0.000 0.463 687 G N -0.916 107.894 108.800 0.016 0.000 3.356 687 G HA2 0.430 4.392 3.960 0.003 0.000 0.178 687 G HA3 0.430 4.392 3.960 0.003 0.000 0.178 687 G C 0.155 175.061 174.900 0.011 0.000 1.175 687 G CA 0.326 45.433 45.100 0.012 0.000 0.840 687 G HN 0.195 nan 8.290 nan 0.000 0.658 688 S N -0.205 115.500 115.700 0.009 0.000 2.526 688 S HA 0.449 4.920 4.470 0.003 0.000 0.245 688 S C 0.889 175.494 174.600 0.009 0.000 1.103 688 S CA 1.004 59.208 58.200 0.007 0.000 1.095 688 S CB -0.852 62.349 63.200 0.003 0.000 0.826 688 S HN 1.985 nan 8.310 nan 0.000 0.468 689 A N -0.302 122.528 122.820 0.017 0.000 2.687 689 A HA -0.096 4.226 4.320 0.003 0.000 0.299 689 A C 1.035 178.633 177.584 0.023 0.000 1.497 689 A CA 1.078 53.130 52.037 0.026 0.000 0.751 689 A CB -1.991 17.018 19.000 0.015 0.000 1.048 689 A HN 0.910 nan 8.150 nan 0.000 0.464 690 G N -0.385 108.426 108.800 0.018 0.000 2.930 690 G HA2 0.490 4.451 3.960 0.003 0.000 0.209 690 G HA3 0.490 4.451 3.960 0.003 0.000 0.209 690 G C 0.149 175.047 174.900 -0.005 0.000 2.018 690 G CA 0.117 45.219 45.100 0.004 0.000 0.751 690 G HN 1.120 nan 8.290 nan 0.000 0.770 691 E N 2.699 122.885 120.200 -0.024 0.000 2.029 691 E HA 0.352 4.704 4.350 0.003 0.000 0.276 691 E C -2.134 174.436 176.600 -0.050 0.000 1.163 691 E CA -1.471 54.896 56.400 -0.055 0.000 0.909 691 E CB 0.687 30.346 29.700 -0.069 0.000 1.046 691 E HN 0.218 nan 8.360 nan 0.000 0.406 692 P HA 0.036 nan 4.420 nan 0.000 0.272 692 P C -0.452 176.837 177.300 -0.019 0.000 1.240 692 P CA -0.390 62.660 63.100 -0.083 0.000 0.791 692 P CB 0.962 32.482 31.700 -0.300 0.000 0.978 693 L N 2.267 123.487 121.223 -0.004 0.000 2.313 693 L HA 0.270 4.612 4.340 0.003 0.000 0.282 693 L C 0.714 177.647 176.870 0.105 0.000 1.092 693 L CA -0.516 54.360 54.840 0.061 0.000 0.831 693 L CB -0.269 41.820 42.059 0.050 0.000 1.159 693 L HN 0.526 nan 8.230 nan 0.000 0.442 694 Y N 1.621 121.813 120.300 -0.181 0.000 2.968 694 Y HA 0.882 5.433 4.550 0.002 0.000 0.316 694 Y C -0.562 175.111 175.900 -0.379 0.000 1.359 694 Y CA -1.216 56.596 58.100 -0.479 0.000 1.107 694 Y CB 1.722 39.547 38.460 -1.057 0.000 1.374 694 Y HN 0.411 nan 8.280 nan 0.000 0.621 695 E N 0.808 120.519 120.200 -0.816 0.000 2.649 695 E HA 0.235 4.586 4.350 0.003 0.000 0.308 695 E C -2.364 173.819 176.600 -0.696 0.000 1.017 695 E CA -0.523 55.432 56.400 -0.741 0.000 0.848 695 E CB 0.868 30.338 29.700 -0.384 0.000 1.240 695 E HN 0.701 nan 8.360 nan 0.000 0.421 696 N N 1.332 119.692 118.700 -0.568 0.000 2.515 696 N HA 0.440 5.182 4.740 0.003 0.000 0.279 696 N C -0.357 175.065 175.510 -0.146 0.000 1.164 696 N CA -0.143 52.729 53.050 -0.296 0.000 0.982 696 N CB 1.407 39.807 38.487 -0.146 0.000 1.170 696 N HN 0.588 nan 8.380 nan 0.000 0.474 697 S N 0.200 115.889 115.700 -0.019 0.000 2.730 697 S HA 0.634 5.105 4.470 0.003 0.000 0.284 697 S C -2.541 172.194 174.600 0.226 0.000 1.153 697 S CA -1.114 57.113 58.200 0.044 0.000 0.995 697 S CB 1.240 64.431 63.200 -0.014 0.000 1.058 697 S HN 0.235 nan 8.310 nan 0.000 0.552 698 P HA 0.264 nan 4.420 nan 0.000 0.274 698 P C -0.348 177.212 177.300 0.432 0.000 1.260 698 P CA -0.512 62.783 63.100 0.325 0.000 0.793 698 P CB 0.281 32.177 31.700 0.326 0.000 1.048 699 E N -0.315 120.031 120.200 0.244 0.000 2.371 699 E HA 0.374 4.725 4.350 0.003 0.000 0.257 699 E C -0.954 175.682 176.600 0.060 0.000 1.134 699 E CA 0.030 56.527 56.400 0.163 0.000 0.919 699 E CB 0.420 30.158 29.700 0.064 0.000 1.025 699 E HN 0.287 nan 8.360 nan 0.000 0.438 700 F N 0.286 120.058 119.950 -0.297 0.000 2.607 700 F HA 0.217 4.746 4.527 0.004 0.000 0.322 700 F C -1.251 174.404 175.800 -0.242 0.000 1.176 700 F CA -0.390 57.282 58.000 -0.547 0.000 0.977 700 F CB 1.877 39.933 39.000 -1.574 0.000 1.242 700 F HN 0.154 nan 8.300 nan 0.000 0.465 701 T N 8.135 122.226 114.554 -0.771 0.000 2.977 701 T HA 0.251 4.602 4.350 0.003 0.000 0.346 701 T C -2.119 172.139 174.700 -0.738 0.000 1.140 701 T CA -1.296 60.520 62.100 -0.473 0.000 1.040 701 T CB 1.430 70.154 68.868 -0.240 0.000 1.046 701 T HN 0.303 nan 8.240 nan 0.000 0.494 702 P HA -0.249 nan 4.420 nan 0.000 0.216 702 P C 1.168 178.503 177.300 0.059 0.000 1.167 702 P CA 1.156 64.103 63.100 -0.255 0.000 0.933 702 P CB -0.002 31.901 31.700 0.338 0.000 0.793 703 Y N -0.067 120.325 120.300 0.153 0.000 2.139 703 Y HA -0.227 4.325 4.550 0.003 0.000 0.282 703 Y C 2.036 178.017 175.900 0.135 0.000 1.179 703 Y CA 1.694 59.913 58.100 0.198 0.000 1.161 703 Y CB -0.942 37.541 38.460 0.038 0.000 0.970 703 Y HN -0.145 nan 8.280 nan 0.000 0.511 704 L N -1.092 120.171 121.223 0.066 0.000 2.446 704 L HA 0.021 4.363 4.340 0.003 0.000 0.219 704 L C 1.473 178.278 176.870 -0.109 0.000 1.116 704 L CA 0.885 55.717 54.840 -0.014 0.000 0.844 704 L CB -0.166 41.893 42.059 0.000 0.000 0.970 704 L HN 0.191 nan 8.230 nan 0.000 0.457 705 E N -1.461 118.608 120.200 -0.218 0.000 2.508 705 E HA 0.060 4.411 4.350 0.003 0.000 0.217 705 E C 0.653 177.223 176.600 -0.050 0.000 0.896 705 E CA -0.091 56.209 56.400 -0.166 0.000 1.118 705 E CB 0.640 30.191 29.700 -0.249 0.000 1.133 705 E HN 0.061 nan 8.360 nan 0.000 0.526 706 T N 1.325 115.822 114.554 -0.095 0.000 2.940 706 T HA 0.046 4.398 4.350 0.003 0.000 0.309 706 T C 0.103 174.737 174.700 -0.111 0.000 1.056 706 T CA 0.075 62.155 62.100 -0.033 0.000 1.137 706 T CB 0.132 68.833 68.868 -0.279 0.000 0.976 706 T HN 0.040 nan 8.240 nan 0.000 0.547 707 N N 2.970 121.637 118.700 -0.055 0.000 2.482 707 N HA 0.233 4.975 4.740 0.003 0.000 0.260 707 N C -0.457 174.982 175.510 -0.119 0.000 1.236 707 N CA -0.578 52.430 53.050 -0.069 0.000 0.938 707 N CB 0.545 39.019 38.487 -0.022 0.000 1.128 707 N HN 0.501 nan 8.380 nan 0.000 0.448 708 L N 1.612 122.763 121.223 -0.121 0.000 2.281 708 L HA 0.273 4.615 4.340 0.003 0.000 0.285 708 L C 1.293 178.135 176.870 -0.045 0.000 1.074 708 L CA -0.598 54.168 54.840 -0.123 0.000 0.817 708 L CB 0.699 42.659 42.059 -0.166 0.000 1.168 708 L HN 0.601 nan 8.230 nan 0.000 0.434 709 G N 2.306 111.098 108.800 -0.013 0.000 2.664 709 G HA2 0.021 3.982 3.960 0.003 0.000 0.242 709 G HA3 0.021 3.982 3.960 0.003 0.000 0.242 709 G C -0.328 174.599 174.900 0.045 0.000 1.225 709 G CA -0.362 44.751 45.100 0.021 0.000 0.849 709 G HN 0.668 nan 8.290 nan 0.000 0.581 710 Q N 0.617 120.446 119.800 0.048 0.000 2.297 710 Q HA 0.214 4.556 4.340 0.003 0.000 0.267 710 Q C -1.997 174.048 176.000 0.075 0.000 1.006 710 Q CA -1.313 54.528 55.803 0.063 0.000 0.896 710 Q CB 0.714 29.483 28.738 0.053 0.000 1.186 710 Q HN 0.224 nan 8.270 nan 0.000 0.392 711 P HA 0.157 nan 4.420 nan 0.000 0.273 711 P C -1.201 176.114 177.300 0.026 0.000 1.250 711 P CA -0.281 62.864 63.100 0.075 0.000 0.793 711 P CB 0.878 32.639 31.700 0.101 0.000 1.011 712 T N 0.867 115.404 114.554 -0.028 0.000 2.881 712 T HA 0.464 4.816 4.350 0.003 0.000 0.290 712 T C 0.016 174.658 174.700 -0.096 0.000 1.000 712 T CA -0.432 61.648 62.100 -0.035 0.000 0.978 712 T CB 0.518 69.371 68.868 -0.025 0.000 0.997 712 T HN 0.183 nan 8.240 nan 0.000 0.443 713 I N 3.173 123.686 120.570 -0.095 0.000 2.396 713 I HA 0.144 4.316 4.170 0.003 0.000 0.289 713 I C 1.706 177.698 176.117 -0.208 0.000 1.056 713 I CA -0.083 61.095 61.300 -0.203 0.000 1.365 713 I CB 1.315 39.165 38.000 -0.251 0.000 1.407 713 I HN 0.770 nan 8.210 nan 0.000 0.509 714 Q N 5.104 124.761 119.800 -0.238 0.000 2.212 714 Q HA -0.016 4.326 4.340 0.003 0.000 0.199 714 Q C 0.150 176.025 176.000 -0.209 0.000 0.950 714 Q CA 0.731 56.427 55.803 -0.179 0.000 0.863 714 Q CB 0.507 29.158 28.738 -0.144 0.000 0.944 714 Q HN 0.857 nan 8.270 nan 0.000 0.465 715 S N -1.893 113.587 115.700 -0.368 0.000 2.615 715 S HA 0.549 5.021 4.470 0.003 0.000 0.268 715 S C -1.302 172.899 174.600 -0.664 0.000 1.146 715 S CA -1.029 56.966 58.200 -0.342 0.000 0.818 715 S CB 0.588 63.691 63.200 -0.162 0.000 1.111 715 S HN 0.134 nan 8.310 nan 0.000 0.465 716 F N 0.588 120.421 119.950 -0.196 0.000 2.556 716 F HA 0.812 5.341 4.527 0.002 0.000 0.314 716 F C 0.032 175.737 175.800 -0.159 0.000 1.106 716 F CA -0.269 57.582 58.000 -0.248 0.000 0.911 716 F CB 2.262 41.061 39.000 -0.335 0.000 1.190 716 F HN 0.911 nan 8.300 nan 0.000 0.448 717 E N 2.060 122.272 120.200 0.020 0.000 2.354 717 E HA 0.169 4.520 4.350 0.003 0.000 0.283 717 E C -1.669 174.925 176.600 -0.009 0.000 0.938 717 E CA -0.785 55.616 56.400 0.003 0.000 0.777 717 E CB 1.956 31.643 29.700 -0.022 0.000 1.222 717 E HN 0.721 nan 8.360 nan 0.000 0.423 718 Q N 2.635 122.431 119.800 -0.007 0.000 2.314 718 Q HA 0.374 4.716 4.340 0.003 0.000 0.258 718 Q C -1.378 174.614 176.000 -0.013 0.000 0.954 718 Q CA -0.216 55.580 55.803 -0.012 0.000 0.890 718 Q CB 1.090 29.823 28.738 -0.009 0.000 1.210 718 Q HN 0.302 nan 8.270 nan 0.000 0.410 719 V N 5.200 125.105 119.914 -0.015 0.000 2.462 719 V HA 0.474 4.596 4.120 0.003 0.000 0.288 719 V C 0.636 176.725 176.094 -0.009 0.000 1.020 719 V CA 0.246 62.538 62.300 -0.013 0.000 0.857 719 V CB 0.618 32.430 31.823 -0.017 0.000 1.013 719 V HN 1.164 nan 8.190 nan 0.000 0.431 720 G N 5.152 113.948 108.800 -0.006 0.000 2.591 720 G HA2 -0.340 3.621 3.960 0.003 0.000 0.298 720 G HA3 -0.340 3.621 3.960 0.003 0.000 0.298 720 G C 0.938 175.837 174.900 -0.002 0.000 1.195 720 G CA 1.005 46.104 45.100 -0.002 0.000 0.989 720 G HN 1.473 nan 8.290 nan 0.000 0.551 721 T N -1.002 113.552 114.554 0.001 0.000 3.122 721 T HA 0.506 4.857 4.350 0.003 0.000 0.250 721 T C 0.735 175.433 174.700 -0.002 0.000 1.067 721 T CA 1.072 63.173 62.100 0.002 0.000 0.966 721 T CB 0.206 69.079 68.868 0.008 0.000 1.002 721 T HN 0.538 nan 8.240 nan 0.000 0.542 722 K N 0.757 121.153 120.400 -0.007 0.000 2.211 722 K HA 0.689 5.011 4.320 0.003 0.000 0.237 722 K C -0.937 175.646 176.600 -0.028 0.000 1.002 722 K CA -0.899 55.378 56.287 -0.017 0.000 0.885 722 K CB 2.223 34.717 32.500 -0.010 0.000 1.136 722 K HN -0.032 nan 8.250 nan 0.000 0.448 723 V N 1.670 121.556 119.914 -0.046 0.000 2.384 723 V HA 0.188 4.310 4.120 0.003 0.000 0.287 723 V C 0.065 176.128 176.094 -0.052 0.000 1.020 723 V CA -0.910 61.362 62.300 -0.046 0.000 0.850 723 V CB 1.301 33.092 31.823 -0.053 0.000 0.987 723 V HN 0.682 nan 8.190 nan 0.000 0.436 724 N N 4.345 123.016 118.700 -0.049 0.000 2.408 724 N HA 0.349 5.091 4.740 0.003 0.000 0.257 724 N C -1.074 174.359 175.510 -0.128 0.000 1.064 724 N CA -0.386 52.628 53.050 -0.060 0.000 0.952 724 N CB 1.328 39.781 38.487 -0.057 0.000 1.093 724 N HN 0.418 nan 8.380 nan 0.000 0.490 725 V N 3.406 123.242 119.914 -0.129 0.000 2.347 725 V HA 0.250 4.372 4.120 0.003 0.000 0.280 725 V C 0.107 176.101 176.094 -0.167 0.000 1.021 725 V CA -0.451 61.656 62.300 -0.322 0.000 0.847 725 V CB 1.326 32.942 31.823 -0.345 0.000 0.990 725 V HN 0.622 nan 8.190 nan 0.000 0.444 726 T N 4.760 119.130 114.554 -0.305 0.000 2.771 726 T HA 0.519 4.871 4.350 0.003 0.000 0.281 726 T C -0.126 174.425 174.700 -0.248 0.000 0.982 726 T CA -0.340 61.630 62.100 -0.217 0.000 0.978 726 T CB 1.614 70.367 68.868 -0.192 0.000 0.930 726 T HN 0.324 nan 8.240 nan 0.000 0.447 727 V N 3.233 123.005 119.914 -0.238 0.000 2.567 727 V HA 0.269 4.390 4.120 0.003 0.000 0.289 727 V C 0.690 176.637 176.094 -0.245 0.000 1.049 727 V CA -0.843 61.268 62.300 -0.316 0.000 0.969 727 V CB 1.386 32.835 31.823 -0.623 0.000 0.995 727 V HN 0.867 nan 8.190 nan 0.000 0.471 728 E N 2.783 122.868 120.200 -0.192 0.000 2.366 728 E HA -0.002 4.350 4.350 0.003 0.000 0.266 728 E C -0.641 175.918 176.600 -0.069 0.000 1.015 728 E CA -0.465 55.870 56.400 -0.108 0.000 0.906 728 E CB 0.596 30.252 29.700 -0.073 0.000 0.979 728 E HN 0.684 nan 8.360 nan 0.000 0.443 729 D N 4.834 125.222 120.400 -0.021 0.000 2.483 729 D HA 0.012 4.653 4.640 0.003 0.000 0.220 729 D C -0.545 175.793 176.300 0.062 0.000 1.173 729 D CA -0.086 53.943 54.000 0.049 0.000 0.964 729 D CB 0.068 40.899 40.800 0.050 0.000 1.046 729 D HN 0.435 nan 8.370 nan 0.000 0.517 730 E N 2.569 122.817 120.200 0.080 0.000 2.480 730 E HA -0.039 4.313 4.350 0.003 0.000 0.258 730 E C 0.259 176.912 176.600 0.089 0.000 0.984 730 E CA -0.300 56.144 56.400 0.073 0.000 0.930 730 E CB 0.528 30.279 29.700 0.084 0.000 0.936 730 E HN 0.437 nan 8.360 nan 0.000 0.466 731 R N 2.043 122.575 120.500 0.053 0.000 2.490 731 R HA 0.292 4.633 4.340 0.003 0.000 0.278 731 R C -0.032 176.297 176.300 0.048 0.000 1.069 731 R CA -0.534 55.601 56.100 0.057 0.000 1.080 731 R CB 0.920 31.228 30.300 0.013 0.000 1.030 731 R HN 0.422 nan 8.270 nan 0.000 0.491 732 T N -0.971 113.645 114.554 0.104 0.000 2.905 732 T HA 0.305 4.656 4.350 0.003 0.000 0.283 732 T C 0.971 175.741 174.700 0.116 0.000 1.031 732 T CA -1.155 61.025 62.100 0.134 0.000 1.002 732 T CB 0.959 69.990 68.868 0.272 0.000 1.200 732 T HN 0.550 nan 8.240 nan 0.000 0.560 733 L N 0.638 121.950 121.223 0.148 0.000 2.554 733 L HA 0.206 4.547 4.340 0.003 0.000 0.226 733 L C 0.579 177.652 176.870 0.338 0.000 1.137 733 L CA -0.148 54.841 54.840 0.248 0.000 0.863 733 L CB -0.182 41.982 42.059 0.175 0.000 0.985 733 L HN 0.444 nan 8.230 nan 0.000 0.451 734 V N 0.928 120.955 119.914 0.188 0.000 2.740 734 V HA 0.085 4.207 4.120 0.003 0.000 0.303 734 V C 0.346 176.489 176.094 0.080 0.000 1.054 734 V CA 0.044 62.362 62.300 0.031 0.000 1.106 734 V CB 0.796 32.500 31.823 -0.197 0.000 0.957 734 V HN 0.323 nan 8.190 nan 0.000 0.486 735 R N 3.595 124.078 120.500 -0.028 0.000 2.574 735 R HA 0.525 4.867 4.340 0.003 0.000 0.288 735 R C -0.719 175.517 176.300 -0.105 0.000 1.004 735 R CA -0.834 55.201 56.100 -0.107 0.000 0.895 735 R CB 2.420 32.561 30.300 -0.265 0.000 1.191 735 R HN 0.590 nan 8.270 nan 0.000 0.444 736 R N 2.737 123.181 120.500 -0.095 0.000 2.387 736 R HA 0.087 4.429 4.340 0.003 0.000 0.314 736 R C 0.144 176.395 176.300 -0.082 0.000 0.958 736 R CA 0.167 56.218 56.100 -0.081 0.000 0.846 736 R CB 0.822 31.081 30.300 -0.067 0.000 1.147 736 R HN 0.958 nan 8.270 nan 0.000 0.447 737 N N 3.196 121.851 118.700 -0.076 0.000 2.624 737 N HA -0.373 4.369 4.740 0.003 0.000 0.222 737 N C 0.091 175.549 175.510 -0.087 0.000 0.908 737 N CA 2.563 55.572 53.050 -0.069 0.000 1.919 737 N CB -1.164 37.289 38.487 -0.055 0.000 0.893 737 N HN 0.845 nan 8.380 nan 0.000 0.549 738 N N -4.226 114.402 118.700 -0.121 0.000 2.419 738 N HA -0.046 4.695 4.740 0.003 0.000 0.324 738 N C -1.568 173.805 175.510 -0.228 0.000 1.473 738 N CA 0.736 53.685 53.050 -0.168 0.000 2.691 738 N CB -0.108 38.309 38.487 -0.115 0.000 1.766 738 N HN 0.444 nan 8.380 nan 0.000 1.093 739 T N 1.229 115.689 114.554 -0.156 0.000 2.817 739 T HA 0.355 4.707 4.350 0.003 0.000 0.293 739 T C -0.495 174.143 174.700 -0.104 0.000 0.964 739 T CA 0.029 62.065 62.100 -0.108 0.000 1.085 739 T CB 0.266 69.117 68.868 -0.028 0.000 0.921 739 T HN 0.054 nan 8.240 nan 0.000 0.502 740 F N 3.101 123.053 119.950 0.003 0.000 2.506 740 F HA 0.228 4.757 4.527 0.003 0.000 0.371 740 F C 0.689 176.495 175.800 0.011 0.000 1.078 740 F CA -0.727 57.277 58.000 0.008 0.000 1.195 740 F CB -0.010 39.002 39.000 0.020 0.000 1.099 740 F HN 0.273 nan 8.300 nan 0.000 0.548 741 L N 4.196 125.538 121.223 0.199 0.000 2.349 741 L HA 0.244 4.585 4.340 0.003 0.000 0.275 741 L C 0.675 177.629 176.870 0.141 0.000 1.115 741 L CA -0.579 54.332 54.840 0.117 0.000 0.820 741 L CB 0.763 42.845 42.059 0.039 0.000 1.135 741 L HN 0.663 nan 8.230 nan 0.000 0.445 742 S N 2.199 117.974 115.700 0.126 0.000 2.614 742 S HA 0.123 4.595 4.470 0.003 0.000 0.265 742 S C 0.857 175.567 174.600 0.183 0.000 1.303 742 S CA -0.745 57.540 58.200 0.141 0.000 1.000 742 S CB 1.214 64.486 63.200 0.119 0.000 0.935 742 S HN 0.548 nan 8.310 nan 0.000 0.551 743 L N 0.553 121.915 121.223 0.232 0.000 2.127 743 L HA -0.009 4.333 4.340 0.003 0.000 0.211 743 L C 2.664 179.732 176.870 0.330 0.000 1.089 743 L CA 1.764 56.806 54.840 0.336 0.000 0.757 743 L CB -0.935 41.314 42.059 0.316 0.000 0.899 743 L HN 0.876 nan 8.230 nan 0.000 0.434 744 R N 0.008 120.646 120.500 0.229 0.000 2.075 744 R HA -0.141 4.200 4.340 0.003 0.000 0.232 744 R C 1.876 178.270 176.300 0.156 0.000 1.126 744 R CA 1.820 58.030 56.100 0.183 0.000 0.963 744 R CB -0.809 29.576 30.300 0.141 0.000 0.858 744 R HN 0.396 nan 8.270 nan 0.000 0.435 745 D N -0.366 120.107 120.400 0.121 0.000 2.123 745 D HA -0.143 4.498 4.640 0.003 0.000 0.196 745 D C 1.897 178.228 176.300 0.051 0.000 0.992 745 D CA 1.648 55.691 54.000 0.072 0.000 0.833 745 D CB -0.187 40.645 40.800 0.053 0.000 0.954 745 D HN 0.135 nan 8.370 nan 0.000 0.455 746 V N 0.327 120.274 119.914 0.055 0.000 2.270 746 V HA -0.210 3.911 4.120 0.003 0.000 0.245 746 V C 2.120 178.191 176.094 -0.039 0.000 1.043 746 V CA 1.424 63.684 62.300 -0.066 0.000 1.014 746 V CB -0.510 31.212 31.823 -0.168 0.000 0.645 746 V HN 0.064 nan 8.190 nan 0.000 0.447 747 F N 0.028 120.110 119.950 0.219 0.000 2.569 747 F HA 0.417 4.945 4.527 0.002 0.000 0.295 747 F C 1.831 177.713 175.800 0.137 0.000 1.115 747 F CA 0.726 58.858 58.000 0.220 0.000 1.450 747 F CB -0.698 38.336 39.000 0.056 0.000 1.107 747 F HN 0.305 nan 8.300 nan 0.000 0.563 748 G N 0.801 109.738 108.800 0.227 0.000 2.574 748 G HA2 -0.387 3.574 3.960 0.003 0.000 0.286 748 G HA3 -0.387 3.574 3.960 0.003 0.000 0.286 748 G C 1.005 175.974 174.900 0.115 0.000 1.212 748 G CA 0.426 45.605 45.100 0.132 0.000 0.979 748 G HN 0.298 nan 8.290 nan 0.000 0.557 749 K N 1.101 121.550 120.400 0.082 0.000 2.487 749 K HA 0.085 4.407 4.320 0.003 0.000 0.192 749 K C 1.027 177.654 176.600 0.045 0.000 1.027 749 K CA 0.584 56.898 56.287 0.045 0.000 1.054 749 K CB 0.073 32.590 32.500 0.028 0.000 0.824 749 K HN 0.428 nan 8.250 nan 0.000 0.510 750 D N 1.080 121.545 120.400 0.108 0.000 2.352 750 D HA -0.040 4.602 4.640 0.003 0.000 0.232 750 D C -0.178 176.100 176.300 -0.036 0.000 1.055 750 D CA 0.477 54.533 54.000 0.095 0.000 0.891 750 D CB 0.219 41.170 40.800 0.252 0.000 0.897 750 D HN 0.064 nan 8.370 nan 0.000 0.529 751 L N 0.857 122.029 121.223 -0.084 0.000 2.381 751 L HA 0.453 4.794 4.340 0.003 0.000 0.274 751 L C -1.245 175.459 176.870 -0.277 0.000 0.988 751 L CA -0.550 54.125 54.840 -0.275 0.000 0.824 751 L CB 2.020 43.888 42.059 -0.318 0.000 1.263 751 L HN -0.249 nan 8.230 nan 0.000 0.410 752 I N 4.714 125.107 120.570 -0.295 0.000 2.474 752 I HA 0.366 4.538 4.170 0.003 0.000 0.294 752 I C -1.196 174.772 176.117 -0.248 0.000 1.005 752 I CA -0.696 60.480 61.300 -0.206 0.000 1.113 752 I CB 1.774 39.724 38.000 -0.083 0.000 1.289 752 I HN 0.526 nan 8.210 nan 0.000 0.436 753 Y N 3.288 123.587 120.300 -0.003 0.000 2.341 753 Y HA 0.396 4.948 4.550 0.002 0.000 0.337 753 Y C 0.280 176.336 175.900 0.260 0.000 1.014 753 Y CA -0.583 57.579 58.100 0.103 0.000 1.111 753 Y CB 1.972 40.486 38.460 0.090 0.000 1.194 753 Y HN 0.332 nan 8.280 nan 0.000 0.462 754 T N 5.291 120.074 114.554 0.382 0.000 2.786 754 T HA 0.407 4.759 4.350 0.003 0.000 0.283 754 T C -1.072 173.642 174.700 0.024 0.000 0.992 754 T CA -0.531 61.677 62.100 0.179 0.000 0.954 754 T CB 0.670 69.543 68.868 0.008 0.000 0.934 754 T HN 0.353 nan 8.240 nan 0.000 0.440 755 L N 4.239 125.330 121.223 -0.220 0.000 2.325 755 L HA 0.625 4.967 4.340 0.003 0.000 0.279 755 L C -1.610 175.067 176.870 -0.321 0.000 1.054 755 L CA -0.491 54.109 54.840 -0.399 0.000 0.804 755 L CB 0.506 41.931 42.059 -1.057 0.000 1.200 755 L HN 0.557 nan 8.230 nan 0.000 0.436 756 Y N 4.975 125.415 120.300 0.232 0.000 2.376 756 Y HA 0.594 5.146 4.550 0.002 0.000 0.340 756 Y C -0.890 175.307 175.900 0.495 0.000 0.965 756 Y CA -0.429 57.880 58.100 0.350 0.000 1.078 756 Y CB 1.543 40.218 38.460 0.358 0.000 1.193 756 Y HN 0.555 nan 8.280 nan 0.000 0.452 757 Y N 0.331 120.859 120.300 0.379 0.000 2.544 757 Y HA 0.792 5.343 4.550 0.002 0.000 0.342 757 Y C -1.655 174.427 175.900 0.302 0.000 1.062 757 Y CA -2.487 55.639 58.100 0.043 0.000 1.023 757 Y CB 1.056 39.351 38.460 -0.275 0.000 1.308 757 Y HN 0.649 nan 8.280 nan 0.000 0.457 758 W N 0.588 121.830 121.300 -0.096 0.000 3.146 758 W HA 0.723 5.384 4.660 0.002 0.000 0.319 758 W C -1.966 174.289 176.519 -0.440 0.000 1.258 758 W CA -1.696 55.520 57.345 -0.215 0.000 1.189 758 W CB 1.240 30.587 29.460 -0.190 0.000 1.412 758 W HN 0.551 nan 8.180 nan 0.000 0.567 759 K N 1.593 121.690 120.400 -0.505 0.000 2.350 759 K HA 0.145 4.466 4.320 0.003 0.000 0.279 759 K C 1.248 177.741 176.600 -0.178 0.000 1.027 759 K CA 0.549 56.417 56.287 -0.699 0.000 0.969 759 K CB 1.355 33.518 32.500 -0.563 0.000 0.954 759 K HN 0.623 nan 8.250 nan 0.000 0.474 760 S N 0.785 116.375 115.700 -0.184 0.000 2.399 760 S HA -0.209 4.263 4.470 0.003 0.000 0.231 760 S C 2.034 176.644 174.600 0.015 0.000 1.022 760 S CA 1.432 59.640 58.200 0.013 0.000 0.983 760 S CB -0.305 62.873 63.200 -0.036 0.000 0.803 760 S HN 0.702 nan 8.310 nan 0.000 0.480 761 S N 2.825 118.492 115.700 -0.055 0.000 2.356 761 S HA -0.137 4.335 4.470 0.003 0.000 0.223 761 S C 2.086 176.664 174.600 -0.035 0.000 1.032 761 S CA 1.476 59.650 58.200 -0.043 0.000 1.005 761 S CB -1.029 62.135 63.200 -0.060 0.000 0.867 761 S HN 0.807 nan 8.310 nan 0.000 0.449 762 S N -0.119 115.551 115.700 -0.049 0.000 2.492 762 S HA 0.249 4.721 4.470 0.003 0.000 0.218 762 S C 1.013 175.587 174.600 -0.043 0.000 1.016 762 S CA 0.588 58.761 58.200 -0.046 0.000 0.916 762 S CB -0.468 62.697 63.200 -0.058 0.000 0.791 762 S HN 0.639 nan 8.310 nan 0.000 0.513 763 S N 0.446 116.148 115.700 0.002 0.000 3.380 763 S HA -0.116 4.356 4.470 0.003 0.000 0.300 763 S C 0.621 175.137 174.600 -0.140 0.000 1.255 763 S CA 0.557 58.712 58.200 -0.076 0.000 0.963 763 S CB -2.055 61.046 63.200 -0.165 0.000 1.106 763 S HN 1.134 nan 8.310 nan 0.000 0.629 764 G N 1.551 110.314 108.800 -0.061 0.000 2.356 764 G HA2 0.393 4.355 3.960 0.003 0.000 0.273 764 G HA3 0.393 4.355 3.960 0.003 0.000 0.273 764 G C -0.002 174.868 174.900 -0.049 0.000 1.213 764 G CA -0.294 44.764 45.100 -0.070 0.000 0.955 764 G HN 0.205 nan 8.290 nan 0.000 0.454 765 K N 2.625 122.968 120.400 -0.095 0.000 2.174 765 K HA 0.349 4.670 4.320 0.003 0.000 0.275 765 K C 0.094 176.637 176.600 -0.094 0.000 1.015 765 K CA -0.159 56.094 56.287 -0.057 0.000 0.933 765 K CB 2.106 34.545 32.500 -0.101 0.000 1.025 765 K HN 0.461 nan 8.250 nan 0.000 0.463 766 K N 0.484 120.743 120.400 -0.236 0.000 2.395 766 K HA 0.410 4.731 4.320 0.003 0.000 0.247 766 K C -0.569 175.911 176.600 -0.200 0.000 0.973 766 K CA -0.662 55.414 56.287 -0.352 0.000 0.828 766 K CB 2.232 34.279 32.500 -0.754 0.000 1.272 766 K HN 0.501 nan 8.250 nan 0.000 0.439 767 T N -0.055 114.485 114.554 -0.022 0.000 2.906 767 T HA 0.788 5.140 4.350 0.003 0.000 0.295 767 T C -1.826 172.927 174.700 0.088 0.000 1.061 767 T CA -0.469 61.624 62.100 -0.011 0.000 1.000 767 T CB 1.523 70.330 68.868 -0.101 0.000 1.103 767 T HN 0.677 nan 8.240 nan 0.000 0.486 768 A N 2.972 125.821 122.820 0.047 0.000 2.587 768 A HA 0.878 5.200 4.320 0.003 0.000 0.293 768 A C -1.423 176.308 177.584 0.244 0.000 1.087 768 A CA -0.859 51.268 52.037 0.150 0.000 0.692 768 A CB 1.611 20.724 19.000 0.188 0.000 1.291 768 A HN 0.768 nan 8.150 nan 0.000 0.407 769 K N -0.146 120.440 120.400 0.311 0.000 2.435 769 K HA 0.812 5.134 4.320 0.003 0.000 0.251 769 K C -1.067 175.647 176.600 0.191 0.000 0.954 769 K CA -0.598 55.876 56.287 0.311 0.000 0.820 769 K CB 2.428 35.009 32.500 0.134 0.000 1.292 769 K HN 0.699 nan 8.250 nan 0.000 0.436 770 T N 0.232 114.791 114.554 0.009 0.000 2.932 770 T HA 0.244 4.595 4.350 0.003 0.000 0.318 770 T C -1.155 173.473 174.700 -0.120 0.000 1.265 770 T CA -0.761 61.229 62.100 -0.184 0.000 1.036 770 T CB 0.762 69.267 68.868 -0.606 0.000 1.209 770 T HN 0.744 nan 8.240 nan 0.000 0.484 771 N N 1.476 120.122 118.700 -0.090 0.000 2.234 771 N HA 0.190 4.932 4.740 0.003 0.000 0.227 771 N C 0.539 176.020 175.510 -0.049 0.000 1.151 771 N CA -0.031 52.978 53.050 -0.070 0.000 0.865 771 N CB 0.370 38.829 38.487 -0.046 0.000 1.066 771 N HN 0.693 nan 8.380 nan 0.000 0.515 772 T N -2.218 112.294 114.554 -0.071 0.000 2.769 772 T HA 0.280 4.632 4.350 0.003 0.000 0.258 772 T C 0.677 175.369 174.700 -0.013 0.000 1.008 772 T CA -0.542 61.534 62.100 -0.040 0.000 1.021 772 T CB 0.335 69.161 68.868 -0.069 0.000 1.788 772 T HN 0.114 nan 8.240 nan 0.000 0.577 773 N N 0.057 118.722 118.700 -0.059 0.000 2.204 773 N HA 0.125 4.866 4.740 0.003 0.000 0.219 773 N C -0.612 174.740 175.510 -0.264 0.000 1.151 773 N CA -0.329 52.650 53.050 -0.119 0.000 0.867 773 N CB 0.408 38.851 38.487 -0.072 0.000 1.043 773 N HN 0.541 nan 8.380 nan 0.000 0.516 774 E N 0.614 120.635 120.200 -0.298 0.000 2.199 774 E HA 0.394 4.745 4.350 0.003 0.000 0.269 774 E C -1.145 175.227 176.600 -0.379 0.000 0.899 774 E CA -0.508 55.734 56.400 -0.263 0.000 0.772 774 E CB 1.672 31.288 29.700 -0.140 0.000 1.155 774 E HN 0.071 nan 8.360 nan 0.000 0.408 775 F N 1.354 121.246 119.950 -0.097 0.000 2.532 775 F HA 0.400 4.929 4.527 0.002 0.000 0.321 775 F C -0.296 175.446 175.800 -0.097 0.000 1.089 775 F CA -1.057 56.892 58.000 -0.084 0.000 0.926 775 F CB 1.496 40.432 39.000 -0.107 0.000 1.168 775 F HN 0.084 nan 8.300 nan 0.000 0.459 776 L N 5.268 126.568 121.223 0.128 0.000 2.377 776 L HA 0.564 4.906 4.340 0.003 0.000 0.270 776 L C -0.379 176.509 176.870 0.031 0.000 0.991 776 L CA -0.452 54.413 54.840 0.041 0.000 0.851 776 L CB 1.043 43.115 42.059 0.022 0.000 1.218 776 L HN 0.590 nan 8.230 nan 0.000 0.420 777 I N -1.207 119.341 120.570 -0.037 0.000 3.002 777 I HA 0.665 4.837 4.170 0.003 0.000 0.310 777 I C -0.671 175.408 176.117 -0.064 0.000 1.087 777 I CA -0.831 60.424 61.300 -0.075 0.000 1.017 777 I CB 2.671 40.467 38.000 -0.339 0.000 1.226 777 I HN 0.228 nan 8.210 nan 0.000 0.443 778 D N 3.223 123.627 120.400 0.007 0.000 2.175 778 D HA 0.543 5.184 4.640 0.003 0.000 0.248 778 D C -0.429 175.878 176.300 0.012 0.000 1.047 778 D CA -0.053 53.960 54.000 0.021 0.000 0.883 778 D CB 2.477 43.321 40.800 0.072 0.000 1.180 778 D HN 0.587 nan 8.370 nan 0.000 0.438 779 V N -1.321 118.542 119.914 -0.084 0.000 2.925 779 V HA 0.452 4.574 4.120 0.003 0.000 0.311 779 V C -0.741 175.327 176.094 -0.042 0.000 1.104 779 V CA -1.093 61.036 62.300 -0.285 0.000 0.954 779 V CB 2.344 33.721 31.823 -0.744 0.000 1.022 779 V HN 0.169 nan 8.190 nan 0.000 0.427 780 D N 2.978 123.494 120.400 0.193 0.000 2.389 780 D HA 0.263 4.904 4.640 0.003 0.000 0.247 780 D C 0.135 176.535 176.300 0.167 0.000 1.128 780 D CA 0.030 54.150 54.000 0.200 0.000 0.884 780 D CB 0.880 41.824 40.800 0.239 0.000 1.194 780 D HN 0.488 nan 8.370 nan 0.000 0.441 781 K N 0.557 121.014 120.400 0.095 0.000 2.382 781 K HA 0.284 4.605 4.320 0.003 0.000 0.275 781 K C 1.158 177.807 176.600 0.081 0.000 1.009 781 K CA 0.055 56.384 56.287 0.069 0.000 0.970 781 K CB 0.692 33.218 32.500 0.043 0.000 0.934 781 K HN 0.720 nan 8.250 nan 0.000 0.479 782 G N 2.006 110.848 108.800 0.069 0.000 2.179 782 G HA2 -0.227 3.734 3.960 0.003 0.000 0.257 782 G HA3 -0.227 3.734 3.960 0.003 0.000 0.257 782 G C -0.202 174.739 174.900 0.069 0.000 1.010 782 G CA 0.283 45.417 45.100 0.057 0.000 0.736 782 G HN 0.521 nan 8.290 nan 0.000 0.513 783 E N -0.009 120.266 120.200 0.125 0.000 2.227 783 E HA 0.297 4.648 4.350 0.003 0.000 0.268 783 E C -0.076 176.603 176.600 0.132 0.000 0.907 783 E CA -0.881 55.579 56.400 0.100 0.000 0.786 783 E CB 0.923 30.682 29.700 0.099 0.000 1.191 783 E HN 0.423 nan 8.360 nan 0.000 0.411 784 N N 1.634 120.337 118.700 0.006 0.000 2.430 784 N HA 0.168 4.909 4.740 0.003 0.000 0.265 784 N C -0.963 174.471 175.510 -0.126 0.000 1.100 784 N CA 0.030 53.072 53.050 -0.013 0.000 0.961 784 N CB 0.509 38.964 38.487 -0.053 0.000 1.075 784 N HN 0.237 nan 8.380 nan 0.000 0.478 785 Y N 1.027 121.210 120.300 -0.194 0.000 2.528 785 Y HA 0.449 5.001 4.550 0.002 0.000 0.335 785 Y C 0.120 175.655 175.900 -0.609 0.000 1.093 785 Y CA -0.738 57.104 58.100 -0.430 0.000 1.134 785 Y CB 1.284 39.433 38.460 -0.518 0.000 1.253 785 Y HN 0.402 nan 8.280 nan 0.000 0.478 786 c N 2.532 120.572 118.600 -0.932 0.000 2.561 786 c HA 0.726 5.298 4.570 0.003 0.000 0.319 786 c C -1.010 172.307 174.090 -1.288 0.000 1.198 786 c CA -1.205 54.522 56.329 -1.004 0.000 1.665 786 c CB 0.020 41.706 42.510 -1.373 0.000 2.258 786 c HN 0.621 nan 8.230 nan 0.000 0.493 787 F N 0.938 120.617 119.950 -0.452 0.000 2.588 787 F HA 0.663 5.191 4.527 0.002 0.000 0.310 787 F C 0.203 176.010 175.800 0.012 0.000 1.082 787 F CA -0.414 57.511 58.000 -0.125 0.000 0.929 787 F CB 1.805 40.898 39.000 0.154 0.000 1.254 787 F HN 0.491 nan 8.300 nan 0.000 0.455 788 S N 1.498 117.414 115.700 0.359 0.000 2.546 788 S HA 0.738 5.210 4.470 0.003 0.000 0.272 788 S C -2.026 172.765 174.600 0.319 0.000 1.140 788 S CA -0.582 57.825 58.200 0.346 0.000 0.920 788 S CB 1.737 65.202 63.200 0.441 0.000 1.083 788 S HN 0.614 nan 8.310 nan 0.000 0.476 789 V N 4.439 124.492 119.914 0.232 0.000 2.769 789 V HA 0.742 4.864 4.120 0.003 0.000 0.312 789 V C -0.888 175.352 176.094 0.243 0.000 1.061 789 V CA -0.307 62.114 62.300 0.202 0.000 0.931 789 V CB 1.837 33.732 31.823 0.121 0.000 1.010 789 V HN 0.959 nan 8.190 nan 0.000 0.433 790 Q N 4.046 124.017 119.800 0.286 0.000 2.372 790 Q HA 0.812 5.153 4.340 0.003 0.000 0.273 790 Q C -1.140 175.032 176.000 0.287 0.000 1.078 790 Q CA -0.658 55.304 55.803 0.265 0.000 0.806 790 Q CB 2.236 31.145 28.738 0.284 0.000 1.332 790 Q HN 1.022 nan 8.270 nan 0.000 0.435 791 A N 2.398 125.337 122.820 0.198 0.000 2.312 791 A HA 0.764 5.085 4.320 0.003 0.000 0.326 791 A C -1.261 176.283 177.584 -0.067 0.000 1.172 791 A CA -0.554 51.510 52.037 0.045 0.000 0.821 791 A CB 1.725 20.726 19.000 0.002 0.000 1.166 791 A HN 0.541 nan 8.150 nan 0.000 0.493 792 V N 3.428 123.241 119.914 -0.169 0.000 2.932 792 V HA 0.515 4.636 4.120 0.003 0.000 0.307 792 V C -1.653 174.290 176.094 -0.251 0.000 1.147 792 V CA -0.763 61.441 62.300 -0.159 0.000 0.951 792 V CB 1.899 33.683 31.823 -0.066 0.000 1.031 792 V HN 0.714 nan 8.190 nan 0.000 0.426 793 I N 8.913 129.327 120.570 -0.260 0.000 2.347 793 I HA 0.375 4.547 4.170 0.003 0.000 0.283 793 I C -1.359 174.671 176.117 -0.144 0.000 1.058 793 I CA -2.206 58.923 61.300 -0.285 0.000 1.202 793 I CB 1.317 39.087 38.000 -0.382 0.000 1.386 793 I HN 0.506 nan 8.210 nan 0.000 0.475 794 P HA -0.181 nan 4.420 nan 0.000 0.217 794 P C 1.427 178.711 177.300 -0.026 0.000 1.148 794 P CA 1.391 64.462 63.100 -0.048 0.000 0.828 794 P CB 0.204 31.885 31.700 -0.031 0.000 0.783 795 S N -1.408 114.284 115.700 -0.012 0.000 2.474 795 S HA -0.049 4.422 4.470 0.003 0.000 0.235 795 S C 1.244 175.846 174.600 0.004 0.000 0.997 795 S CA 0.008 58.216 58.200 0.014 0.000 0.949 795 S CB -0.725 62.508 63.200 0.056 0.000 0.766 795 S HN 0.093 nan 8.310 nan 0.000 0.517 796 R N 1.099 121.585 120.500 -0.024 0.000 2.679 796 R HA 0.296 4.637 4.340 0.003 0.000 0.269 796 R C 1.319 177.606 176.300 -0.021 0.000 1.076 796 R CA 0.670 56.754 56.100 -0.027 0.000 1.160 796 R CB 0.389 30.652 30.300 -0.061 0.000 1.054 796 R HN 0.517 nan 8.270 nan 0.000 0.507 797 T N -3.011 111.534 114.554 -0.015 0.000 2.985 797 T HA 0.178 4.530 4.350 0.003 0.000 0.254 797 T C 0.485 175.178 174.700 -0.011 0.000 1.021 797 T CA -0.166 61.929 62.100 -0.010 0.000 0.957 797 T CB 0.220 69.086 68.868 -0.003 0.000 1.047 797 T HN 0.378 nan 8.240 nan 0.000 0.511 798 V N -1.571 118.334 119.914 -0.016 0.000 3.012 798 V HA 0.728 4.850 4.120 0.003 0.000 0.307 798 V C -0.328 175.751 176.094 -0.025 0.000 1.166 798 V CA -1.054 61.237 62.300 -0.014 0.000 0.974 798 V CB 1.135 32.955 31.823 -0.005 0.000 1.040 798 V HN 0.224 nan 8.190 nan 0.000 0.428 799 N N 1.969 120.656 118.700 -0.022 0.000 2.727 799 N HA -0.225 4.516 4.740 0.003 0.000 0.249 799 N C 1.051 176.524 175.510 -0.062 0.000 1.048 799 N CA 1.538 54.569 53.050 -0.032 0.000 0.714 799 N CB -0.425 38.047 38.487 -0.024 0.000 0.959 799 N HN 1.021 nan 8.380 nan 0.000 0.544 800 R N -1.156 119.308 120.500 -0.059 0.000 2.300 800 R HA 0.144 4.485 4.340 0.003 0.000 0.199 800 R C 0.370 176.612 176.300 -0.095 0.000 0.920 800 R CA 0.147 56.194 56.100 -0.089 0.000 1.046 800 R CB 0.346 30.606 30.300 -0.067 0.000 0.984 800 R HN 0.253 nan 8.270 nan 0.000 0.493 801 K N 2.010 122.375 120.400 -0.059 0.000 2.324 801 K HA 0.200 4.521 4.320 0.003 0.000 0.253 801 K C -0.567 176.018 176.600 -0.025 0.000 0.932 801 K CA -0.547 55.719 56.287 -0.035 0.000 0.799 801 K CB 1.974 34.475 32.500 0.002 0.000 1.154 801 K HN 0.160 nan 8.250 nan 0.000 0.425 802 S N 1.108 116.801 115.700 -0.011 0.000 2.686 802 S HA 0.282 4.753 4.470 0.003 0.000 0.270 802 S C 0.289 174.913 174.600 0.039 0.000 1.194 802 S CA -0.588 57.617 58.200 0.008 0.000 0.990 802 S CB 0.870 64.088 63.200 0.029 0.000 1.029 802 S HN 0.651 nan 8.310 nan 0.000 0.560 803 T N -0.698 113.882 114.554 0.043 0.000 2.849 803 T HA 0.389 4.740 4.350 0.003 0.000 0.284 803 T C -0.634 174.116 174.700 0.084 0.000 1.004 803 T CA -0.778 61.353 62.100 0.053 0.000 1.021 803 T CB 0.066 68.959 68.868 0.041 0.000 1.013 803 T HN 0.572 nan 8.240 nan 0.000 0.527 804 D N 1.785 122.243 120.400 0.096 0.000 2.345 804 D HA 0.297 4.938 4.640 0.003 0.000 0.247 804 D C 0.712 177.086 176.300 0.123 0.000 1.108 804 D CA -0.076 54.005 54.000 0.136 0.000 0.894 804 D CB 0.963 41.852 40.800 0.148 0.000 1.203 804 D HN 0.758 nan 8.370 nan 0.000 0.430 805 S N 1.437 117.220 115.700 0.138 0.000 2.580 805 S HA 0.278 4.749 4.470 0.003 0.000 0.266 805 S C -2.479 172.194 174.600 0.122 0.000 1.354 805 S CA -1.129 57.138 58.200 0.111 0.000 1.008 805 S CB 0.349 63.608 63.200 0.098 0.000 0.898 805 S HN 0.122 nan 8.310 nan 0.000 0.555 806 P HA 0.172 nan 4.420 nan 0.000 0.268 806 P C -0.745 176.636 177.300 0.134 0.000 1.205 806 P CA -0.471 62.692 63.100 0.104 0.000 0.771 806 P CB 0.299 32.046 31.700 0.078 0.000 0.858 807 V N 4.220 124.225 119.914 0.152 0.000 2.493 807 V HA -0.031 4.090 4.120 0.003 0.000 0.292 807 V C 0.872 177.035 176.094 0.115 0.000 1.016 807 V CA 0.734 63.134 62.300 0.167 0.000 1.097 807 V CB -0.507 31.449 31.823 0.220 0.000 0.947 807 V HN 0.476 nan 8.190 nan 0.000 0.479 808 E N 3.603 123.881 120.200 0.131 0.000 2.073 808 E HA 0.268 4.620 4.350 0.003 0.000 0.269 808 E C -1.006 175.640 176.600 0.078 0.000 0.917 808 E CA -0.310 56.168 56.400 0.131 0.000 0.757 808 E CB 1.533 31.381 29.700 0.245 0.000 1.111 808 E HN 0.681 nan 8.360 nan 0.000 0.410 809 c N 5.522 124.116 118.600 -0.011 0.000 2.168 809 c HA 0.274 4.845 4.570 0.003 0.000 0.333 809 c C 1.174 175.218 174.090 -0.077 0.000 1.106 809 c CA -0.929 55.353 56.329 -0.078 0.000 1.574 809 c CB -1.787 40.667 42.510 -0.094 0.000 2.055 809 c HN 0.761 nan 8.230 nan 0.000 0.473 810 M N 0.000 119.530 119.600 -0.117 0.000 2.572 810 M HA 0.000 4.482 4.480 0.003 0.000 0.227 810 M CA 0.000 55.185 55.300 -0.192 0.000 0.988 810 M CB 0.000 32.423 32.600 -0.294 0.000 1.302 810 M HN 0.000 nan 8.290 nan 0.000 0.411