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 3pg6_1_D DATA FIRST_RESID 607 DATA SEQUENCE KGNQPEGSMV FTVSRDSLPG YESFGTIVIT YSMKAGIQTE EHPNPGKRYP DATA SEQUENCE GIQRTAYLPD NKEGRKVLKL LYRAFDQKLI FTVGYSRVLG VSDVITWNDI DATA SEQUENCE HHKTSRFGGP EMYGYPDPSY LKRVKEELKA KGIE 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 607 K HA 0.000 nan 4.320 nan 0.000 0.191 607 K C 0.000 176.586 176.600 -0.023 0.000 0.988 607 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 607 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 608 G N 1.068 109.849 108.800 -0.030 0.000 2.641 608 G HA2 0.298 4.258 3.960 0.000 0.000 0.239 608 G HA3 0.298 4.258 3.960 0.000 0.000 0.239 608 G C -0.311 174.566 174.900 -0.038 0.000 1.402 608 G CA -0.331 44.751 45.100 -0.030 0.000 1.046 608 G HN 0.737 nan 8.290 nan 0.000 0.565 609 N N -1.397 117.291 118.700 -0.020 0.000 2.451 609 N HA 0.083 4.823 4.740 0.000 0.000 0.271 609 N C 0.170 175.737 175.510 0.095 0.000 1.410 609 N CA -0.440 52.606 53.050 -0.007 0.000 0.884 609 N CB 0.442 38.877 38.487 -0.087 0.000 1.332 609 N HN 0.557 nan 8.380 nan 0.000 0.498 610 Q N 1.115 120.917 119.800 0.002 0.000 2.310 610 Q HA 0.085 4.426 4.340 0.000 0.000 0.315 610 Q C -1.958 174.027 176.000 -0.026 0.000 1.081 610 Q CA -0.930 54.852 55.803 -0.035 0.000 0.981 610 Q CB 0.566 29.221 28.738 -0.138 0.000 1.184 610 Q HN 0.178 nan 8.270 nan 0.000 0.389 611 P HA -0.077 nan 4.420 nan 0.000 0.270 611 P C -1.035 176.267 177.300 0.004 0.000 1.227 611 P CA 0.146 63.248 63.100 0.004 0.000 0.788 611 P CB 0.434 32.099 31.700 -0.059 0.000 0.926 612 E N -0.023 120.213 120.200 0.059 0.000 2.415 612 E HA 0.413 4.763 4.350 0.000 0.000 0.262 612 E C 0.534 177.172 176.600 0.063 0.000 1.038 612 E CA 0.364 56.792 56.400 0.048 0.000 0.921 612 E CB 0.111 29.844 29.700 0.054 0.000 0.950 612 E HN 0.633 nan 8.360 nan 0.000 0.438 613 G N 0.566 109.443 108.800 0.128 0.000 2.315 613 G HA2 0.324 4.284 3.960 0.000 0.000 0.294 613 G HA3 0.324 4.284 3.960 0.000 0.000 0.294 613 G C -1.314 173.822 174.900 0.393 0.000 1.300 613 G CA -0.321 44.905 45.100 0.210 0.000 0.843 613 G HN 0.572 nan 8.290 nan 0.000 0.527 614 S N -1.265 114.630 115.700 0.324 0.000 2.568 614 S HA 0.824 5.294 4.470 0.000 0.000 0.293 614 S C -0.492 174.014 174.600 -0.157 0.000 1.089 614 S CA -0.597 57.707 58.200 0.174 0.000 0.945 614 S CB 2.138 65.386 63.200 0.080 0.000 1.077 614 S HN 1.206 nan 8.310 nan 0.000 0.485 615 M N 3.269 122.558 119.600 -0.518 0.000 2.259 615 M HA 0.635 5.115 4.480 0.000 0.000 0.304 615 M C -1.440 174.641 176.300 -0.365 0.000 1.019 615 M CA -0.738 54.117 55.300 -0.741 0.000 0.922 615 M CB 1.517 33.257 32.600 -1.433 0.000 1.600 615 M HN 0.901 nan 8.290 nan 0.000 0.433 616 V N 2.148 121.906 119.914 -0.260 0.000 3.102 616 V HA 0.884 5.004 4.120 0.000 0.000 0.312 616 V C -1.303 174.813 176.094 0.037 0.000 1.135 616 V CA -0.738 61.543 62.300 -0.032 0.000 1.022 616 V CB 1.998 33.784 31.823 -0.061 0.000 1.056 616 V HN 0.935 nan 8.190 nan 0.000 0.436 617 F N -0.525 119.414 119.950 -0.019 0.000 2.626 617 F HA 0.943 5.470 4.527 0.000 0.000 0.311 617 F C -0.571 175.218 175.800 -0.019 0.000 1.088 617 F CA -0.161 57.817 58.000 -0.037 0.000 0.949 617 F CB 1.734 40.751 39.000 0.029 0.000 1.322 617 F HN 0.910 nan 8.300 nan 0.000 0.461 618 T N 1.057 115.550 114.554 -0.101 0.000 2.754 618 T HA 0.739 5.090 4.350 0.000 0.000 0.296 618 T C -1.852 172.905 174.700 0.094 0.000 1.205 618 T CA -0.147 61.846 62.100 -0.177 0.000 1.009 618 T CB 1.632 70.415 68.868 -0.140 0.000 1.368 618 T HN 1.539 nan 8.240 nan 0.000 0.509 619 V N 0.153 120.105 119.914 0.064 0.000 2.841 619 V HA 0.918 5.038 4.120 0.000 0.000 0.310 619 V C -0.338 175.799 176.094 0.072 0.000 1.090 619 V CA -0.707 61.661 62.300 0.113 0.000 0.930 619 V CB 1.422 33.330 31.823 0.142 0.000 1.014 619 V HN 0.896 nan 8.190 nan 0.000 0.425 620 S N 2.960 118.709 115.700 0.081 0.000 2.593 620 S HA 0.742 5.213 4.470 0.000 0.000 0.297 620 S C 1.133 175.770 174.600 0.062 0.000 1.112 620 S CA 0.142 58.382 58.200 0.066 0.000 1.043 620 S CB 2.022 65.267 63.200 0.075 0.000 1.054 620 S HN 1.628 nan 8.310 nan 0.000 0.516 621 R N 1.979 122.508 120.500 0.050 0.000 2.276 621 R HA 0.147 4.487 4.340 0.000 0.000 0.203 621 R C 0.300 176.628 176.300 0.046 0.000 1.017 621 R CA 1.020 57.147 56.100 0.045 0.000 1.010 621 R CB -1.211 29.107 30.300 0.031 0.000 0.900 621 R HN 0.810 nan 8.270 nan 0.000 0.469 622 D N 0.383 120.813 120.400 0.051 0.000 2.362 622 D HA 0.222 4.862 4.640 0.000 0.000 0.242 622 D C -0.449 175.881 176.300 0.050 0.000 1.132 622 D CA 0.260 54.294 54.000 0.057 0.000 0.907 622 D CB 1.512 42.355 40.800 0.073 0.000 1.195 622 D HN 0.259 nan 8.370 nan 0.000 0.429 623 S N 0.468 116.206 115.700 0.062 0.000 2.608 623 S HA 0.435 4.905 4.470 0.000 0.000 0.291 623 S C 0.278 174.883 174.600 0.008 0.000 1.146 623 S CA -0.748 57.489 58.200 0.061 0.000 1.043 623 S CB 1.041 64.296 63.200 0.093 0.000 1.037 623 S HN 0.218 nan 8.310 nan 0.000 0.520 624 L N 2.731 123.923 121.223 -0.051 0.000 2.375 624 L HA 0.375 4.715 4.340 0.000 0.000 0.271 624 L C -2.290 174.597 176.870 0.028 0.000 1.107 624 L CA -2.302 52.432 54.840 -0.177 0.000 0.806 624 L CB 0.515 42.280 42.059 -0.491 0.000 1.146 624 L HN 0.330 nan 8.230 nan 0.000 0.447 625 P HA 0.016 nan 4.420 nan 0.000 0.262 625 P C 0.664 178.033 177.300 0.115 0.000 1.182 625 P CA 0.850 64.042 63.100 0.153 0.000 0.761 625 P CB 0.641 32.475 31.700 0.222 0.000 0.795 626 G N 2.126 110.923 108.800 -0.004 0.000 2.195 626 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 626 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 626 G C -0.028 174.540 174.900 -0.553 0.000 0.984 626 G CA -0.262 44.689 45.100 -0.249 0.000 0.633 626 G HN 0.505 nan 8.290 nan 0.000 0.525 627 Y N 1.411 121.759 120.300 0.080 0.000 2.517 627 Y HA 0.527 5.077 4.550 0.000 0.000 0.330 627 Y C 0.387 176.407 175.900 0.200 0.000 0.917 627 Y CA -1.055 57.128 58.100 0.138 0.000 1.131 627 Y CB 0.434 38.912 38.460 0.030 0.000 1.175 627 Y HN 0.194 nan 8.280 nan 0.000 0.620 628 E N -0.185 120.135 120.200 0.200 0.000 2.398 628 E HA 0.254 4.604 4.350 0.000 0.000 0.263 628 E C 0.874 177.501 176.600 0.045 0.000 1.046 628 E CA 0.665 57.134 56.400 0.114 0.000 0.908 628 E CB 0.456 30.187 29.700 0.052 0.000 0.963 628 E HN 0.317 nan 8.360 nan 0.000 0.431 629 S N -0.440 115.224 115.700 -0.060 0.000 3.261 629 S HA -0.211 4.259 4.470 0.000 0.000 0.287 629 S C -0.375 173.894 174.600 -0.550 0.000 1.281 629 S CA 0.890 58.932 58.200 -0.264 0.000 1.053 629 S CB -1.576 61.433 63.200 -0.318 0.000 1.251 629 S HN 0.415 nan 8.310 nan 0.000 0.659 630 F N 0.591 120.569 119.950 0.048 0.000 2.561 630 F HA 0.715 5.242 4.527 0.000 0.000 0.321 630 F C 1.199 177.010 175.800 0.019 0.000 1.065 630 F CA -0.238 57.783 58.000 0.035 0.000 0.934 630 F CB 0.883 39.908 39.000 0.042 0.000 1.215 630 F HN 0.070 nan 8.300 nan 0.000 0.471 631 G N 0.020 108.940 108.800 0.199 0.000 2.525 631 G HA2 0.468 4.428 3.960 0.000 0.000 0.276 631 G HA3 0.468 4.428 3.960 0.000 0.000 0.276 631 G C -1.007 173.941 174.900 0.081 0.000 1.388 631 G CA -0.369 44.799 45.100 0.113 0.000 1.050 631 G HN 0.517 nan 8.290 nan 0.000 0.520 632 T N 0.456 115.046 114.554 0.059 0.000 2.840 632 T HA 0.412 4.762 4.350 0.000 0.000 0.287 632 T C 0.061 174.814 174.700 0.087 0.000 0.991 632 T CA -0.117 62.004 62.100 0.036 0.000 0.964 632 T CB 1.160 70.044 68.868 0.027 0.000 0.954 632 T HN 0.317 nan 8.240 nan 0.000 0.438 633 I N 3.193 123.805 120.570 0.069 0.000 2.471 633 I HA 0.265 4.435 4.170 0.000 0.000 0.286 633 I C -0.194 175.984 176.117 0.101 0.000 1.079 633 I CA -0.438 60.927 61.300 0.108 0.000 1.398 633 I CB 0.861 38.880 38.000 0.031 0.000 1.403 633 I HN 0.244 nan 8.210 nan 0.000 0.530 634 V N 8.125 128.098 119.914 0.098 0.000 2.378 634 V HA 0.407 4.528 4.120 0.000 0.000 0.288 634 V C 0.068 176.119 176.094 -0.071 0.000 1.016 634 V CA -0.447 61.818 62.300 -0.059 0.000 0.840 634 V CB 1.353 33.180 31.823 0.006 0.000 0.994 634 V HN 0.460 nan 8.190 nan 0.000 0.431 635 I N 4.084 124.532 120.570 -0.203 0.000 2.336 635 I HA 0.449 4.620 4.170 0.000 0.000 0.292 635 I C 0.164 176.058 176.117 -0.371 0.000 0.991 635 I CA -0.044 61.100 61.300 -0.259 0.000 1.227 635 I CB 1.855 39.653 38.000 -0.336 0.000 1.366 635 I HN 0.506 nan 8.210 nan 0.000 0.466 636 T N 5.291 119.629 114.554 -0.360 0.000 2.770 636 T HA 0.475 4.825 4.350 0.000 0.000 0.283 636 T C -0.849 173.643 174.700 -0.347 0.000 0.988 636 T CA -0.480 61.456 62.100 -0.273 0.000 0.957 636 T CB 0.509 69.292 68.868 -0.141 0.000 0.930 636 T HN 0.131 nan 8.240 nan 0.000 0.443 637 Y N 1.439 121.715 120.300 -0.039 0.000 2.331 637 Y HA 0.552 5.102 4.550 0.000 0.000 0.338 637 Y C 0.674 176.527 175.900 -0.078 0.000 0.992 637 Y CA -0.950 57.129 58.100 -0.036 0.000 1.121 637 Y CB 1.853 40.411 38.460 0.164 0.000 1.184 637 Y HN 0.571 nan 8.280 nan 0.000 0.469 638 S N 5.583 121.337 115.700 0.090 0.000 2.718 638 S HA 0.620 5.090 4.470 0.000 0.000 0.294 638 S C -1.144 173.457 174.600 0.001 0.000 1.157 638 S CA -0.801 57.405 58.200 0.010 0.000 1.121 638 S CB -0.231 62.973 63.200 0.006 0.000 1.015 638 S HN 0.493 nan 8.310 nan 0.000 0.479 639 M N 4.031 123.569 119.600 -0.103 0.000 2.294 639 M HA 0.474 4.954 4.480 0.000 0.000 0.335 639 M C -0.167 176.087 176.300 -0.077 0.000 1.079 639 M CA -0.530 54.691 55.300 -0.132 0.000 0.982 639 M CB 1.411 33.768 32.600 -0.405 0.000 1.651 639 M HN 0.489 nan 8.290 nan 0.000 0.437 640 K N 1.373 121.763 120.400 -0.016 0.000 2.218 640 K HA 0.617 4.937 4.320 0.000 0.000 0.276 640 K C 0.176 176.778 176.600 0.005 0.000 1.022 640 K CA -0.424 55.858 56.287 -0.009 0.000 0.946 640 K CB 1.052 33.553 32.500 0.001 0.000 1.000 640 K HN 0.831 nan 8.250 nan 0.000 0.468 641 A N 1.685 124.462 122.820 -0.072 0.000 2.507 641 A HA 0.452 4.772 4.320 0.000 0.000 0.235 641 A C 0.499 177.843 177.584 -0.400 0.000 1.070 641 A CA 0.717 52.626 52.037 -0.213 0.000 0.768 641 A CB 0.140 19.026 19.000 -0.190 0.000 1.011 641 A HN 0.830 nan 8.150 nan 0.000 0.502 642 G N -0.683 107.508 108.800 -1.015 0.000 2.619 642 G HA2 0.528 4.488 3.960 0.000 0.000 0.305 642 G HA3 0.528 4.488 3.960 0.000 0.000 0.305 642 G C -1.294 173.033 174.900 -0.955 0.000 1.330 642 G CA -0.756 43.832 45.100 -0.854 0.000 0.789 642 G HN 0.722 nan 8.290 nan 0.000 0.487 643 I N 1.053 121.401 120.570 -0.370 0.000 2.378 643 I HA 0.257 4.427 4.170 0.000 0.000 0.291 643 I C 0.225 176.447 176.117 0.174 0.000 0.992 643 I CA -0.565 60.664 61.300 -0.120 0.000 1.154 643 I CB 1.946 39.912 38.000 -0.057 0.000 1.315 643 I HN 0.419 nan 8.210 nan 0.000 0.448 644 Q N 4.059 124.033 119.800 0.291 0.000 2.283 644 Q HA 0.049 4.389 4.340 0.000 0.000 0.301 644 Q C 0.452 176.644 176.000 0.321 0.000 1.063 644 Q CA 0.320 56.387 55.803 0.439 0.000 0.952 644 Q CB 0.634 29.542 28.738 0.284 0.000 1.166 644 Q HN 0.730 nan 8.270 nan 0.000 0.381 645 T N -1.349 113.416 114.554 0.352 0.000 2.852 645 T HA 0.144 4.494 4.350 0.000 0.000 0.281 645 T C 0.898 175.589 174.700 -0.016 0.000 0.993 645 T CA -0.888 61.242 62.100 0.050 0.000 0.933 645 T CB 0.781 69.590 68.868 -0.099 0.000 1.187 645 T HN 0.468 nan 8.240 nan 0.000 0.559 646 E N 0.235 120.406 120.200 -0.049 0.000 2.409 646 E HA -0.068 4.282 4.350 0.000 0.000 0.198 646 E C 1.558 178.106 176.600 -0.087 0.000 1.024 646 E CA 0.719 57.093 56.400 -0.043 0.000 0.861 646 E CB -0.085 29.595 29.700 -0.033 0.000 0.788 646 E HN 0.756 nan 8.360 nan 0.000 0.521 647 E N -0.320 119.756 120.200 -0.206 0.000 2.489 647 E HA 0.020 4.370 4.350 0.000 0.000 0.193 647 E C 0.080 176.547 176.600 -0.223 0.000 1.057 647 E CA 0.116 56.370 56.400 -0.242 0.000 0.866 647 E CB 0.170 29.677 29.700 -0.323 0.000 0.916 647 E HN 0.422 nan 8.360 nan 0.000 0.500 648 H N -0.411 118.657 119.070 -0.004 0.000 2.615 648 H HA 0.128 4.684 4.556 0.000 0.000 0.346 648 H C -1.533 173.795 175.328 0.000 0.000 1.200 648 H CA -2.414 53.627 56.048 -0.011 0.000 1.264 648 H CB 1.368 31.125 29.762 -0.009 0.000 1.699 648 H HN -0.138 nan 8.280 nan 0.000 0.567 649 P HA -0.077 nan 4.420 nan 0.000 0.225 649 P C 0.033 177.371 177.300 0.063 0.000 1.156 649 P CA 1.171 64.315 63.100 0.074 0.000 0.787 649 P CB 0.472 32.205 31.700 0.054 0.000 0.802 650 N N -0.218 118.531 118.700 0.081 0.000 2.752 650 N HA 0.276 5.016 4.740 0.000 0.000 0.260 650 N C -2.921 172.638 175.510 0.082 0.000 1.562 650 N CA -2.381 50.707 53.050 0.063 0.000 0.788 650 N CB 0.343 38.859 38.487 0.049 0.000 1.192 650 N HN -0.140 nan 8.380 nan 0.000 0.503 651 P HA 0.157 nan 4.420 nan 0.000 0.262 651 P C 0.848 178.185 177.300 0.063 0.000 1.182 651 P CA 0.905 64.054 63.100 0.081 0.000 0.761 651 P CB 0.595 32.324 31.700 0.049 0.000 0.795 652 G N 1.371 110.214 108.800 0.072 0.000 2.213 652 G HA2 -0.241 3.720 3.960 0.000 0.000 0.236 652 G HA3 -0.241 3.720 3.960 0.000 0.000 0.236 652 G C 0.244 175.164 174.900 0.034 0.000 0.991 652 G CA 0.078 45.204 45.100 0.043 0.000 0.629 652 G HN 0.662 nan 8.290 nan 0.000 0.517 653 K N 1.541 121.972 120.400 0.052 0.000 2.205 653 K HA 0.608 4.928 4.320 0.000 0.000 0.279 653 K C 0.820 177.442 176.600 0.037 0.000 1.027 653 K CA -0.648 55.663 56.287 0.039 0.000 0.932 653 K CB 0.400 32.929 32.500 0.049 0.000 1.032 653 K HN 0.217 nan 8.250 nan 0.000 0.466 654 R N 2.808 123.297 120.500 -0.019 0.000 2.539 654 R HA 0.170 4.510 4.340 0.000 0.000 0.275 654 R C -0.689 175.585 176.300 -0.042 0.000 1.077 654 R CA -0.316 55.718 56.100 -0.110 0.000 1.097 654 R CB 0.485 30.708 30.300 -0.128 0.000 1.018 654 R HN 0.697 nan 8.270 nan 0.000 0.483 655 Y N -0.024 120.233 120.300 -0.072 0.000 2.485 655 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 655 Y C -2.594 173.250 175.900 -0.093 0.000 0.998 655 Y CA -3.493 54.551 58.100 -0.093 0.000 1.059 655 Y CB 0.838 39.216 38.460 -0.138 0.000 1.234 655 Y HN 0.424 nan 8.280 nan 0.000 0.461 656 P HA 0.268 nan 4.420 nan 0.000 0.276 656 P C 0.159 177.474 177.300 0.025 0.000 1.252 656 P CA -0.122 62.967 63.100 -0.017 0.000 0.802 656 P CB 1.181 32.867 31.700 -0.023 0.000 1.035 657 G N 0.597 109.377 108.800 -0.033 0.000 2.606 657 G HA2 0.524 4.485 3.960 0.000 0.000 0.252 657 G HA3 0.524 4.485 3.960 0.000 0.000 0.252 657 G C -0.096 174.745 174.900 -0.098 0.000 1.206 657 G CA -0.615 44.455 45.100 -0.050 0.000 0.861 657 G HN 0.678 nan 8.290 nan 0.000 0.561 658 I N -2.837 117.631 120.570 -0.171 0.000 2.969 658 I HA 0.755 4.925 4.170 0.000 0.000 0.307 658 I C -1.439 174.554 176.117 -0.207 0.000 1.149 658 I CA -1.383 59.791 61.300 -0.210 0.000 1.008 658 I CB 2.553 40.358 38.000 -0.325 0.000 1.232 658 I HN 0.328 nan 8.210 nan 0.000 0.435 659 Q N 3.412 123.125 119.800 -0.146 0.000 2.356 659 Q HA 0.682 5.022 4.340 0.000 0.000 0.270 659 Q C -1.309 174.663 176.000 -0.045 0.000 1.058 659 Q CA -0.705 55.046 55.803 -0.086 0.000 0.802 659 Q CB 2.408 31.123 28.738 -0.038 0.000 1.303 659 Q HN 0.444 nan 8.270 nan 0.000 0.444 660 R N 0.911 121.436 120.500 0.041 0.000 2.673 660 R HA 0.743 5.083 4.340 0.000 0.000 0.281 660 R C -0.993 175.435 176.300 0.214 0.000 0.991 660 R CA -0.696 55.507 56.100 0.171 0.000 0.896 660 R CB 2.263 32.714 30.300 0.252 0.000 1.201 660 R HN 0.635 nan 8.270 nan 0.000 0.457 661 T N 0.895 115.542 114.554 0.154 0.000 2.841 661 T HA 0.738 5.088 4.350 0.000 0.000 0.283 661 T C -0.717 173.928 174.700 -0.092 0.000 1.000 661 T CA -0.548 61.532 62.100 -0.034 0.000 0.977 661 T CB 1.939 70.731 68.868 -0.127 0.000 0.979 661 T HN 0.658 nan 8.240 nan 0.000 0.446 662 A N 2.543 125.232 122.820 -0.219 0.000 2.384 662 A HA 0.898 5.218 4.320 0.000 0.000 0.312 662 A C -1.869 175.440 177.584 -0.459 0.000 1.113 662 A CA -0.741 51.205 52.037 -0.153 0.000 0.779 662 A CB 1.121 20.287 19.000 0.277 0.000 1.307 662 A HN 0.788 nan 8.150 nan 0.000 0.436 663 Y N -0.325 120.037 120.300 0.104 0.000 2.462 663 Y HA 0.715 5.265 4.550 0.000 0.000 0.346 663 Y C -0.265 175.699 175.900 0.106 0.000 0.976 663 Y CA -0.593 57.551 58.100 0.074 0.000 1.044 663 Y CB 2.091 40.586 38.460 0.058 0.000 1.230 663 Y HN 0.564 nan 8.280 nan 0.000 0.455 664 L N 4.367 125.667 121.223 0.128 0.000 2.424 664 L HA 0.583 4.924 4.340 0.000 0.000 0.258 664 L C -2.707 174.054 176.870 -0.181 0.000 0.995 664 L CA -2.370 52.480 54.840 0.016 0.000 0.821 664 L CB 3.157 45.218 42.059 0.002 0.000 1.383 664 L HN 0.351 nan 8.230 nan 0.000 0.410 665 P HA 0.034 nan 4.420 nan 0.000 0.275 665 P C -0.987 176.166 177.300 -0.243 0.000 1.227 665 P CA -0.120 62.745 63.100 -0.391 0.000 0.781 665 P CB 0.981 32.184 31.700 -0.828 0.000 0.906 666 D N 2.446 122.792 120.400 -0.091 0.000 2.994 666 D HA 0.048 4.688 4.640 0.000 0.000 0.240 666 D C 0.038 176.308 176.300 -0.051 0.000 1.195 666 D CA -0.182 53.801 54.000 -0.028 0.000 0.957 666 D CB -0.928 39.917 40.800 0.075 0.000 1.105 666 D HN 0.274 nan 8.370 nan 0.000 0.477 667 N N -1.086 117.423 118.700 -0.319 0.000 2.906 667 N HA 0.241 4.982 4.740 0.000 0.000 0.327 667 N C 0.915 176.243 175.510 -0.304 0.000 1.344 667 N CA -0.693 52.014 53.050 -0.573 0.000 0.823 667 N CB 0.768 38.467 38.487 -1.314 0.000 1.351 667 N HN -0.212 nan 8.380 nan 0.000 0.604 668 K N -0.175 120.070 120.400 -0.258 0.000 2.032 668 K HA -0.193 4.128 4.320 0.000 0.000 0.209 668 K C 1.482 177.995 176.600 -0.145 0.000 1.048 668 K CA 1.714 57.916 56.287 -0.142 0.000 0.927 668 K CB -0.131 32.313 32.500 -0.093 0.000 0.712 668 K HN 0.691 nan 8.250 nan 0.000 0.441 669 E N -0.266 119.831 120.200 -0.171 0.000 2.072 669 E HA -0.135 4.215 4.350 0.000 0.000 0.191 669 E C 2.040 178.540 176.600 -0.167 0.000 0.985 669 E CA 1.133 57.447 56.400 -0.144 0.000 0.801 669 E CB -0.090 29.537 29.700 -0.122 0.000 0.750 669 E HN 0.400 nan 8.360 nan 0.000 0.452 670 G N 0.566 109.231 108.800 -0.226 0.000 2.422 670 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 670 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 670 G C 1.590 176.393 174.900 -0.162 0.000 1.146 670 G CA 0.612 45.588 45.100 -0.207 0.000 0.769 670 G HN 0.159 nan 8.290 nan 0.000 0.547 671 R N 0.277 120.682 120.500 -0.158 0.000 2.092 671 R HA 0.056 4.397 4.340 0.000 0.000 0.231 671 R C 2.611 178.834 176.300 -0.128 0.000 1.119 671 R CA 1.186 57.197 56.100 -0.150 0.000 0.970 671 R CB -0.170 30.058 30.300 -0.121 0.000 0.864 671 R HN 0.280 nan 8.270 nan 0.000 0.440 672 K N 0.186 120.522 120.400 -0.108 0.000 2.032 672 K HA -0.130 4.190 4.320 0.000 0.000 0.209 672 K C 2.045 178.598 176.600 -0.080 0.000 1.048 672 K CA 1.590 57.827 56.287 -0.085 0.000 0.927 672 K CB -0.214 32.240 32.500 -0.077 0.000 0.712 672 K HN -0.005 nan 8.250 nan 0.000 0.441 673 V N 1.773 121.629 119.914 -0.096 0.000 2.332 673 V HA -0.245 3.876 4.120 0.000 0.000 0.248 673 V C 2.221 178.279 176.094 -0.060 0.000 1.055 673 V CA 1.477 63.722 62.300 -0.091 0.000 1.038 673 V CB -0.440 31.309 31.823 -0.123 0.000 0.651 673 V HN 0.273 nan 8.190 nan 0.000 0.450 674 L N 0.367 121.542 121.223 -0.080 0.000 2.012 674 L HA -0.201 4.139 4.340 0.000 0.000 0.210 674 L C 2.417 179.317 176.870 0.050 0.000 1.073 674 L CA 2.018 56.824 54.840 -0.057 0.000 0.748 674 L CB -0.731 41.201 42.059 -0.212 0.000 0.891 674 L HN 0.239 nan 8.230 nan 0.000 0.431 675 K N -0.743 119.644 120.400 -0.020 0.000 2.097 675 K HA -0.145 4.175 4.320 0.000 0.000 0.206 675 K C 2.079 178.728 176.600 0.081 0.000 1.049 675 K CA 1.658 57.952 56.287 0.011 0.000 0.933 675 K CB -0.339 32.133 32.500 -0.047 0.000 0.717 675 K HN 0.367 nan 8.250 nan 0.000 0.442 676 L N 0.765 122.014 121.223 0.043 0.000 2.109 676 L HA -0.146 4.194 4.340 0.000 0.000 0.207 676 L C 2.281 179.207 176.870 0.092 0.000 1.086 676 L CA 0.880 55.749 54.840 0.048 0.000 0.760 676 L CB -0.371 41.689 42.059 0.001 0.000 0.910 676 L HN 0.138 nan 8.230 nan 0.000 0.437 677 L N -1.819 119.464 121.223 0.100 0.000 2.093 677 L HA -0.235 4.105 4.340 0.000 0.000 0.208 677 L C 2.535 179.520 176.870 0.192 0.000 1.085 677 L CA 1.311 56.237 54.840 0.143 0.000 0.755 677 L CB -0.590 41.551 42.059 0.137 0.000 0.904 677 L HN 0.147 nan 8.230 nan 0.000 0.435 678 Y N 0.389 120.756 120.300 0.111 0.000 2.165 678 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 678 Y C 2.834 178.840 175.900 0.178 0.000 1.155 678 Y CA 1.501 59.687 58.100 0.143 0.000 1.164 678 Y CB -0.184 38.313 38.460 0.063 0.000 0.978 678 Y HN 0.028 nan 8.280 nan 0.000 0.513 679 R N -0.486 120.178 120.500 0.274 0.000 2.083 679 R HA -0.194 4.146 4.340 0.000 0.000 0.237 679 R C 2.527 178.922 176.300 0.159 0.000 1.137 679 R CA 1.244 57.454 56.100 0.182 0.000 0.951 679 R CB -0.748 29.620 30.300 0.114 0.000 0.851 679 R HN 0.328 nan 8.270 nan 0.000 0.434 680 A N 0.746 123.656 122.820 0.149 0.000 1.908 680 A HA -0.209 4.111 4.320 0.000 0.000 0.218 680 A C 2.003 179.663 177.584 0.128 0.000 1.181 680 A CA 1.256 53.360 52.037 0.113 0.000 0.627 680 A CB -0.660 18.401 19.000 0.102 0.000 0.818 680 A HN 0.365 nan 8.150 nan 0.000 0.445 681 F N 0.723 120.713 119.950 0.065 0.000 2.146 681 F HA -0.151 4.376 4.527 0.000 0.000 0.298 681 F C 1.906 177.756 175.800 0.083 0.000 1.096 681 F CA 1.990 60.033 58.000 0.070 0.000 1.275 681 F CB -0.196 38.856 39.000 0.087 0.000 1.008 681 F HN 0.367 nan 8.300 nan 0.000 0.480 682 D N -0.344 120.211 120.400 0.258 0.000 2.178 682 D HA -0.196 4.444 4.640 0.000 0.000 0.201 682 D C 1.803 178.132 176.300 0.048 0.000 0.980 682 D CA 1.300 55.400 54.000 0.168 0.000 0.842 682 D CB -0.130 40.789 40.800 0.198 0.000 0.948 682 D HN 0.428 nan 8.370 nan 0.000 0.472 683 Q N -0.523 119.297 119.800 0.033 0.000 2.444 683 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 683 Q C -0.150 175.821 176.000 -0.047 0.000 0.948 683 Q CA 0.170 55.973 55.803 0.001 0.000 0.946 683 Q CB 0.442 29.191 28.738 0.018 0.000 1.027 683 Q HN 0.066 nan 8.270 nan 0.000 0.513 684 K N -0.364 119.964 120.400 -0.119 0.000 3.161 684 K HA -0.180 4.140 4.320 0.000 0.000 0.270 684 K C 0.149 176.675 176.600 -0.125 0.000 1.115 684 K CA 0.514 56.692 56.287 -0.181 0.000 0.789 684 K CB -1.945 30.483 32.500 -0.120 0.000 1.256 684 K HN 0.323 nan 8.250 nan 0.000 0.492 685 L N -0.532 120.629 121.223 -0.104 0.000 2.731 685 L HA 0.172 4.512 4.340 0.000 0.000 0.240 685 L C 1.908 178.729 176.870 -0.081 0.000 1.120 685 L CA -0.331 54.473 54.840 -0.059 0.000 0.913 685 L CB 0.071 42.119 42.059 -0.019 0.000 1.213 685 L HN 0.114 nan 8.230 nan 0.000 0.515 686 I N -0.197 120.282 120.570 -0.151 0.000 2.286 686 I HA -0.053 4.117 4.170 0.000 0.000 0.245 686 I C 0.770 176.533 176.117 -0.590 0.000 1.104 686 I CA 1.420 62.527 61.300 -0.323 0.000 1.397 686 I CB -0.284 37.463 38.000 -0.421 0.000 1.072 686 I HN -0.027 nan 8.210 nan 0.000 0.417 687 F N -0.836 119.001 119.950 -0.189 0.000 2.598 687 F HA 0.513 5.040 4.527 0.000 0.000 0.327 687 F C 0.560 176.251 175.800 -0.182 0.000 1.057 687 F CA -0.542 57.312 58.000 -0.242 0.000 0.957 687 F CB 1.575 40.346 39.000 -0.381 0.000 1.278 687 F HN -0.355 nan 8.300 nan 0.000 0.484 688 T N -0.326 114.248 114.554 0.034 0.000 2.654 688 T HA 0.740 5.090 4.350 0.000 0.000 0.289 688 T C -1.894 172.688 174.700 -0.197 0.000 1.062 688 T CA -0.493 61.582 62.100 -0.042 0.000 1.041 688 T CB 1.469 70.342 68.868 0.009 0.000 1.417 688 T HN 0.298 nan 8.240 nan 0.000 0.510 689 V N 1.259 121.011 119.914 -0.269 0.000 2.540 689 V HA 0.867 4.987 4.120 0.000 0.000 0.302 689 V C 0.783 176.775 176.094 -0.171 0.000 1.035 689 V CA 0.438 62.489 62.300 -0.415 0.000 0.873 689 V CB 0.838 32.132 31.823 -0.881 0.000 0.992 689 V HN 1.291 nan 8.190 nan 0.000 0.428 690 G N 2.942 111.678 108.800 -0.107 0.000 2.441 690 G HA2 0.231 4.191 3.960 0.000 0.000 0.225 690 G HA3 0.231 4.191 3.960 0.000 0.000 0.225 690 G C -1.873 173.074 174.900 0.078 0.000 1.200 690 G CA -0.557 44.550 45.100 0.010 0.000 0.947 690 G HN 0.530 nan 8.290 nan 0.000 0.484 691 Y N 1.904 122.194 120.300 -0.016 0.000 2.336 691 Y HA 0.690 5.240 4.550 0.000 0.000 0.335 691 Y C 0.295 176.200 175.900 0.007 0.000 1.046 691 Y CA -0.865 57.234 58.100 -0.002 0.000 1.198 691 Y CB 1.455 39.921 38.460 0.009 0.000 1.182 691 Y HN 0.520 nan 8.280 nan 0.000 0.502 692 S N 6.833 122.397 115.700 -0.226 0.000 2.448 692 S HA 0.394 4.864 4.470 0.000 0.000 0.320 692 S C 0.808 175.092 174.600 -0.528 0.000 1.071 692 S CA -0.723 57.276 58.200 -0.335 0.000 1.113 692 S CB 0.476 63.601 63.200 -0.125 0.000 0.972 692 S HN 0.955 nan 8.310 nan 0.000 0.465 693 R N 3.047 123.164 120.500 -0.639 0.000 2.148 693 R HA -0.013 4.327 4.340 0.000 0.000 0.227 693 R C 1.659 177.885 176.300 -0.123 0.000 1.103 693 R CA 1.082 56.941 56.100 -0.402 0.000 0.983 693 R CB -0.259 29.883 30.300 -0.263 0.000 0.874 693 R HN 0.562 nan 8.270 nan 0.000 0.451 694 V N 0.855 120.713 119.914 -0.094 0.000 2.809 694 V HA -0.121 4.000 4.120 0.000 0.000 0.256 694 V C 1.793 177.881 176.094 -0.009 0.000 1.080 694 V CA 1.379 63.665 62.300 -0.024 0.000 1.102 694 V CB -0.120 31.695 31.823 -0.014 0.000 0.705 694 V HN 0.303 nan 8.190 nan 0.000 0.475 695 L N -0.522 120.688 121.223 -0.021 0.000 2.515 695 L HA 0.378 4.719 4.340 0.000 0.000 0.223 695 L C 1.747 178.643 176.870 0.043 0.000 1.079 695 L CA 0.827 55.672 54.840 0.008 0.000 0.857 695 L CB -0.155 41.904 42.059 0.000 0.000 1.050 695 L HN 0.446 nan 8.230 nan 0.000 0.476 696 G N 1.478 110.318 108.800 0.068 0.000 2.160 696 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 696 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 696 G C 0.071 175.090 174.900 0.198 0.000 1.008 696 G CA 0.383 45.581 45.100 0.163 0.000 0.724 696 G HN 0.315 nan 8.290 nan 0.000 0.514 697 V N -4.044 115.988 119.914 0.197 0.000 3.181 697 V HA 0.961 5.081 4.120 0.000 0.000 0.308 697 V C 0.240 176.473 176.094 0.232 0.000 1.214 697 V CA 0.057 62.460 62.300 0.172 0.000 1.053 697 V CB 1.398 33.271 31.823 0.084 0.000 1.069 697 V HN 0.906 nan 8.190 nan 0.000 0.441 698 S N -0.563 115.235 115.700 0.162 0.000 2.667 698 S HA 0.487 4.957 4.470 0.000 0.000 0.292 698 S C -0.093 174.544 174.600 0.061 0.000 1.108 698 S CA 0.503 58.786 58.200 0.138 0.000 0.992 698 S CB 0.671 63.937 63.200 0.110 0.000 1.269 698 S HN 1.214 nan 8.310 nan 0.000 0.528 699 D N -0.306 120.113 120.400 0.032 0.000 2.870 699 D HA -0.127 4.513 4.640 0.000 0.000 0.228 699 D C -0.272 176.035 176.300 0.012 0.000 1.147 699 D CA 1.136 55.149 54.000 0.023 0.000 0.757 699 D CB -2.128 38.699 40.800 0.045 0.000 1.091 699 D HN 0.560 nan 8.370 nan 0.000 0.429 700 V N -3.097 116.788 119.914 -0.047 0.000 3.040 700 V HA 0.632 4.752 4.120 0.000 0.000 0.312 700 V C 0.556 176.523 176.094 -0.210 0.000 1.115 700 V CA -1.239 61.011 62.300 -0.084 0.000 0.998 700 V CB 2.508 34.296 31.823 -0.058 0.000 1.042 700 V HN 0.021 nan 8.190 nan 0.000 0.433 701 I N 3.495 123.905 120.570 -0.268 0.000 2.452 701 I HA 0.436 4.606 4.170 0.000 0.000 0.287 701 I C 0.751 176.696 176.117 -0.287 0.000 1.079 701 I CA 0.481 61.556 61.300 -0.374 0.000 1.387 701 I CB 1.089 38.812 38.000 -0.462 0.000 1.404 701 I HN 1.017 nan 8.210 nan 0.000 0.522 702 T N 1.139 115.575 114.554 -0.197 0.000 2.930 702 T HA 0.459 4.809 4.350 0.000 0.000 0.290 702 T C -0.534 174.153 174.700 -0.021 0.000 1.052 702 T CA -0.881 61.147 62.100 -0.120 0.000 1.017 702 T CB 0.992 69.835 68.868 -0.043 0.000 1.137 702 T HN 0.376 nan 8.240 nan 0.000 0.511 703 W N 0.998 122.332 121.300 0.057 0.000 2.089 703 W HA 0.344 5.004 4.660 0.000 0.000 0.355 703 W C 1.168 177.642 176.519 -0.075 0.000 1.305 703 W CA -0.078 57.212 57.345 -0.091 0.000 1.281 703 W CB 0.226 29.614 29.460 -0.120 0.000 1.183 703 W HN 0.740 nan 8.180 nan 0.000 0.604 704 N N 1.381 120.175 118.700 0.157 0.000 2.598 704 N HA 0.045 4.785 4.740 0.000 0.000 0.309 704 N C -0.534 175.023 175.510 0.079 0.000 1.645 704 N CA 0.059 53.156 53.050 0.077 0.000 0.936 704 N CB -0.364 38.132 38.487 0.015 0.000 1.323 704 N HN 0.425 nan 8.380 nan 0.000 0.497 705 D N 0.055 120.521 120.400 0.109 0.000 3.041 705 D HA -0.193 4.447 4.640 0.000 0.000 0.220 705 D C -0.713 175.629 176.300 0.070 0.000 1.157 705 D CA 0.813 54.863 54.000 0.083 0.000 0.876 705 D CB -0.859 39.975 40.800 0.057 0.000 1.107 705 D HN 0.462 nan 8.370 nan 0.000 0.422 706 I N 1.297 121.917 120.570 0.084 0.000 2.437 706 I HA 0.123 4.293 4.170 0.000 0.000 0.279 706 I C 0.394 176.552 176.117 0.069 0.000 1.028 706 I CA -0.783 60.554 61.300 0.063 0.000 1.142 706 I CB 1.190 39.230 38.000 0.067 0.000 1.266 706 I HN -0.053 nan 8.210 nan 0.000 0.461 707 H N 5.397 124.435 119.070 -0.053 0.000 2.803 707 H HA 0.300 4.856 4.556 0.000 0.000 0.330 707 H C -0.968 174.285 175.328 -0.126 0.000 1.057 707 H CA 0.531 56.521 56.048 -0.096 0.000 1.458 707 H CB 0.443 30.214 29.762 0.014 0.000 1.470 707 H HN 0.440 nan 8.280 nan 0.000 0.560 708 H N 2.734 121.166 119.070 -1.064 0.000 2.569 708 H HA 0.340 4.896 4.556 0.000 0.000 0.357 708 H C -0.305 174.498 175.328 -0.875 0.000 1.153 708 H CA -0.998 54.571 56.048 -0.798 0.000 1.193 708 H CB 1.141 30.299 29.762 -1.006 0.000 1.602 708 H HN 0.451 nan 8.280 nan 0.000 0.523 709 K N 1.829 121.952 120.400 -0.462 0.000 2.267 709 K HA 0.129 4.449 4.320 0.000 0.000 0.282 709 K C 0.323 176.955 176.600 0.053 0.000 1.078 709 K CA -0.140 55.959 56.287 -0.314 0.000 0.903 709 K CB 0.707 32.915 32.500 -0.487 0.000 1.111 709 K HN 0.833 nan 8.250 nan 0.000 0.475 710 T N -2.062 112.550 114.554 0.097 0.000 3.086 710 T HA 0.076 4.426 4.350 0.000 0.000 0.250 710 T C 0.794 175.712 174.700 0.364 0.000 1.074 710 T CA -0.285 61.961 62.100 0.243 0.000 0.988 710 T CB 0.278 69.241 68.868 0.157 0.000 0.988 710 T HN 0.231 nan 8.240 nan 0.000 0.530 711 S N -0.386 115.473 115.700 0.265 0.000 2.568 711 S HA 0.541 5.012 4.470 0.000 0.000 0.293 711 S C 0.811 175.326 174.600 -0.142 0.000 1.089 711 S CA -0.936 57.323 58.200 0.098 0.000 0.945 711 S CB 1.808 65.076 63.200 0.113 0.000 1.077 711 S HN 0.270 nan 8.310 nan 0.000 0.485 712 R N 1.051 121.241 120.500 -0.517 0.000 2.062 712 R HA 0.173 4.513 4.340 0.000 0.000 0.226 712 R C -0.206 175.733 176.300 -0.601 0.000 1.125 712 R CA 1.219 56.843 56.100 -0.793 0.000 0.966 712 R CB -0.015 29.550 30.300 -1.224 0.000 0.861 712 R HN 0.535 nan 8.270 nan 0.000 0.433 713 F N -1.987 117.956 119.950 -0.011 0.000 2.585 713 F HA 0.481 5.008 4.527 0.000 0.000 0.350 713 F C 1.344 177.161 175.800 0.029 0.000 1.074 713 F CA -0.421 57.597 58.000 0.029 0.000 1.032 713 F CB 1.326 40.327 39.000 0.002 0.000 1.330 713 F HN 0.208 nan 8.300 nan 0.000 0.495 714 G N -0.204 108.742 108.800 0.243 0.000 2.176 714 G HA2 0.246 4.206 3.960 0.000 0.000 0.232 714 G HA3 0.246 4.206 3.960 0.000 0.000 0.232 714 G C 0.572 175.501 174.900 0.049 0.000 0.986 714 G CA 0.105 45.277 45.100 0.120 0.000 0.643 714 G HN 1.862 nan 8.290 nan 0.000 0.522 715 G N -0.397 108.429 108.800 0.044 0.000 2.750 715 G HA2 0.053 4.013 3.960 0.000 0.000 0.228 715 G HA3 0.053 4.013 3.960 0.000 0.000 0.228 715 G C -0.811 174.026 174.900 -0.106 0.000 1.367 715 G CA 0.368 45.455 45.100 -0.021 0.000 0.871 715 G HN 0.651 nan 8.290 nan 0.000 0.560 716 P HA -0.053 nan 4.420 nan 0.000 0.216 716 P C 1.735 178.840 177.300 -0.324 0.000 1.150 716 P CA 2.068 65.037 63.100 -0.218 0.000 0.843 716 P CB -0.097 31.502 31.700 -0.169 0.000 0.787 717 E N -0.880 119.182 120.200 -0.230 0.000 2.265 717 E HA -0.142 4.208 4.350 0.000 0.000 0.196 717 E C 1.032 177.449 176.600 -0.305 0.000 0.996 717 E CA 1.082 57.330 56.400 -0.253 0.000 0.832 717 E CB -0.481 29.145 29.700 -0.125 0.000 0.756 717 E HN 0.132 nan 8.360 nan 0.000 0.491 718 M N 0.073 119.547 119.600 -0.211 0.000 2.404 718 M HA 0.125 4.605 4.480 0.000 0.000 0.271 718 M C -0.653 175.684 176.300 0.062 0.000 1.128 718 M CA -0.271 55.009 55.300 -0.034 0.000 0.982 718 M CB -0.670 31.957 32.600 0.045 0.000 1.445 718 M HN 0.082 nan 8.290 nan 0.000 0.495 719 Y N -0.431 119.864 120.300 -0.008 0.000 3.389 719 Y HA -0.127 4.423 4.550 0.000 0.000 0.213 719 Y C 0.935 176.762 175.900 -0.121 0.000 1.272 719 Y CA 0.647 58.723 58.100 -0.041 0.000 1.444 719 Y CB -2.226 36.221 38.460 -0.022 0.000 1.445 719 Y HN 0.381 nan 8.280 nan 0.000 0.583 720 G N -2.087 106.658 108.800 -0.091 0.000 3.086 720 G HA2 0.666 4.626 3.960 0.000 0.000 0.282 720 G HA3 0.666 4.626 3.960 0.000 0.000 0.282 720 G C -1.377 173.386 174.900 -0.228 0.000 1.343 720 G CA -1.069 43.970 45.100 -0.103 0.000 0.895 720 G HN 0.039 nan 8.290 nan 0.000 0.557 721 Y N 0.431 120.694 120.300 -0.063 0.000 2.534 721 Y HA 0.500 5.050 4.550 0.000 0.000 0.329 721 Y C -1.727 174.199 175.900 0.042 0.000 1.154 721 Y CA -1.969 56.130 58.100 -0.002 0.000 1.192 721 Y CB 2.043 40.508 38.460 0.007 0.000 1.275 721 Y HN 0.244 nan 8.280 nan 0.000 0.491 722 P HA 0.073 nan 4.420 nan 0.000 0.275 722 P C -0.994 176.374 177.300 0.114 0.000 1.228 722 P CA 0.037 63.273 63.100 0.226 0.000 0.786 722 P CB 1.177 32.953 31.700 0.128 0.000 0.927 723 D N 2.923 123.417 120.400 0.156 0.000 2.351 723 D HA 0.146 4.786 4.640 0.000 0.000 0.235 723 D C -1.908 174.491 176.300 0.166 0.000 1.331 723 D CA -1.623 52.417 54.000 0.067 0.000 0.959 723 D CB 0.887 41.640 40.800 -0.079 0.000 1.432 723 D HN 0.064 nan 8.370 nan 0.000 0.544 724 P HA -0.055 nan 4.420 nan 0.000 0.226 724 P C 0.884 178.255 177.300 0.118 0.000 1.153 724 P CA 0.603 63.765 63.100 0.104 0.000 0.777 724 P CB 0.235 31.952 31.700 0.028 0.000 0.794 725 S N -2.903 112.853 115.700 0.093 0.000 2.540 725 S HA 0.010 4.481 4.470 0.000 0.000 0.218 725 S C 1.768 176.407 174.600 0.064 0.000 0.977 725 S CA -0.623 57.612 58.200 0.059 0.000 0.918 725 S CB -1.038 62.174 63.200 0.019 0.000 0.806 725 S HN -0.017 nan 8.310 nan 0.000 0.496 726 Y N 2.740 123.050 120.300 0.016 0.000 2.145 726 Y HA 0.059 4.609 4.550 0.000 0.000 0.286 726 Y C 1.702 177.605 175.900 0.004 0.000 1.145 726 Y CA 1.400 59.491 58.100 -0.014 0.000 1.148 726 Y CB -0.509 37.907 38.460 -0.072 0.000 0.981 726 Y HN 0.258 nan 8.280 nan 0.000 0.507 727 L N 0.342 121.436 121.223 -0.215 0.000 2.083 727 L HA -0.196 4.144 4.340 0.000 0.000 0.209 727 L C 2.802 179.508 176.870 -0.273 0.000 1.083 727 L CA 1.706 56.347 54.840 -0.332 0.000 0.752 727 L CB -1.051 40.949 42.059 -0.098 0.000 0.899 727 L HN 0.283 nan 8.230 nan 0.000 0.433 728 K N 0.620 120.928 120.400 -0.154 0.000 2.057 728 K HA -0.197 4.123 4.320 0.000 0.000 0.206 728 K C 2.161 178.671 176.600 -0.150 0.000 1.050 728 K CA 1.585 57.801 56.287 -0.117 0.000 0.935 728 K CB -0.859 31.606 32.500 -0.059 0.000 0.715 728 K HN 0.330 nan 8.250 nan 0.000 0.439 729 R N -0.001 120.394 120.500 -0.175 0.000 2.073 729 R HA -0.081 4.259 4.340 0.000 0.000 0.234 729 R C 2.239 178.420 176.300 -0.199 0.000 1.134 729 R CA 1.824 57.832 56.100 -0.153 0.000 0.952 729 R CB -0.683 29.554 30.300 -0.106 0.000 0.850 729 R HN 0.269 nan 8.270 nan 0.000 0.433 730 V N 1.312 121.000 119.914 -0.377 0.000 2.427 730 V HA -0.175 3.945 4.120 0.000 0.000 0.248 730 V C 2.014 177.976 176.094 -0.219 0.000 1.051 730 V CA 1.739 63.834 62.300 -0.342 0.000 1.048 730 V CB -0.271 31.197 31.823 -0.592 0.000 0.666 730 V HN 0.368 nan 8.190 nan 0.000 0.456 731 K N -0.394 119.880 120.400 -0.211 0.000 2.097 731 K HA -0.201 4.119 4.320 0.000 0.000 0.206 731 K C 2.059 178.604 176.600 -0.092 0.000 1.049 731 K CA 1.942 58.150 56.287 -0.132 0.000 0.933 731 K CB -0.150 32.280 32.500 -0.118 0.000 0.717 731 K HN 0.594 nan 8.250 nan 0.000 0.442 732 E N 0.651 120.796 120.200 -0.091 0.000 2.110 732 E HA -0.187 4.163 4.350 0.000 0.000 0.193 732 E C 1.848 178.419 176.600 -0.050 0.000 0.988 732 E CA 1.112 57.475 56.400 -0.061 0.000 0.804 732 E CB 0.091 29.757 29.700 -0.058 0.000 0.745 732 E HN 0.333 nan 8.360 nan 0.000 0.458 733 E N 0.488 120.654 120.200 -0.057 0.000 2.106 733 E HA -0.145 4.205 4.350 0.000 0.000 0.192 733 E C 2.125 178.709 176.600 -0.027 0.000 0.984 733 E CA 0.577 56.956 56.400 -0.035 0.000 0.806 733 E CB 0.026 29.709 29.700 -0.028 0.000 0.750 733 E HN 0.200 nan 8.360 nan 0.000 0.458 734 L N 1.055 122.254 121.223 -0.040 0.000 2.017 734 L HA -0.193 4.147 4.340 0.000 0.000 0.208 734 L C 2.585 179.444 176.870 -0.018 0.000 1.073 734 L CA 1.237 56.062 54.840 -0.025 0.000 0.745 734 L CB -0.286 41.752 42.059 -0.035 0.000 0.894 734 L HN 0.019 nan 8.230 nan 0.000 0.432 735 K N 0.276 120.661 120.400 -0.026 0.000 2.103 735 K HA -0.217 4.103 4.320 0.000 0.000 0.207 735 K C 2.058 178.650 176.600 -0.013 0.000 1.048 735 K CA 1.335 57.610 56.287 -0.020 0.000 0.930 735 K CB -0.114 32.371 32.500 -0.025 0.000 0.716 735 K HN 0.304 nan 8.250 nan 0.000 0.444 736 A N 1.265 124.077 122.820 -0.014 0.000 2.019 736 A HA -0.137 4.184 4.320 0.000 0.000 0.219 736 A C 1.407 178.990 177.584 -0.003 0.000 1.164 736 A CA 1.402 53.434 52.037 -0.008 0.000 0.644 736 A CB -0.154 18.841 19.000 -0.007 0.000 0.805 736 A HN 0.273 nan 8.150 nan 0.000 0.449 737 K N -1.398 119.001 120.400 -0.002 0.000 2.372 737 K HA 0.261 4.581 4.320 0.000 0.000 0.200 737 K C 0.902 177.504 176.600 0.002 0.000 1.022 737 K CA 0.519 56.807 56.287 0.002 0.000 1.125 737 K CB 0.218 32.721 32.500 0.005 0.000 0.855 737 K HN 0.651 nan 8.250 nan 0.000 0.524 738 G N 2.126 110.926 108.800 -0.000 0.000 2.148 738 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 738 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 738 G C 0.081 174.982 174.900 0.003 0.000 0.981 738 G CA -0.263 44.837 45.100 0.001 0.000 0.670 738 G HN 0.238 nan 8.290 nan 0.000 0.528 739 I N 0.945 121.517 120.570 0.004 0.000 2.297 739 I HA 0.582 4.752 4.170 0.000 0.000 0.291 739 I C 0.429 176.544 176.117 -0.002 0.000 1.033 739 I CA -0.046 61.259 61.300 0.008 0.000 1.253 739 I CB 1.042 39.053 38.000 0.018 0.000 1.396 739 I HN 0.307 nan 8.210 nan 0.000 0.476 740 E N 0.000 120.198 120.200 -0.003 0.000 2.725 740 E HA 0.000 4.350 4.350 0.000 0.000 0.291 740 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 740 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 740 E HN 0.000 nan 8.360 nan 0.000 0.440