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 1tcz_1_D DATA FIRST_RESID 615 DATA SEQUENCE SDPAHTATAP GGLSAKAPAM TPLMLDTSSR KLVAWDGTTD GAAVGILAVA DATA SEQUENCE ADQTSTTLTF YKSGTFRYED VLWPEAASDE TKKRTAFAGT AISIV 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 615 S HA 0.000 nan 4.470 nan 0.000 0.327 615 S C 0.000 174.532 174.600 -0.114 0.000 1.055 615 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 615 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 616 D N 3.003 123.320 120.400 -0.139 0.000 2.255 616 D HA 0.480 5.119 4.640 -0.001 0.000 0.249 616 D C -2.987 173.185 176.300 -0.212 0.000 1.078 616 D CA -1.379 52.537 54.000 -0.141 0.000 0.896 616 D CB -0.025 40.705 40.800 -0.117 0.000 1.194 616 D HN 0.009 nan 8.370 nan 0.000 0.429 617 P HA 0.260 nan 4.420 nan 0.000 0.268 617 P C -0.772 176.238 177.300 -0.484 0.000 1.204 617 P CA -0.321 62.554 63.100 -0.375 0.000 0.768 617 P CB 0.559 31.976 31.700 -0.472 0.000 0.842 618 A N 3.673 126.273 122.820 -0.366 0.000 2.478 618 A HA 0.269 4.588 4.320 -0.001 0.000 0.327 618 A C -0.163 177.398 177.584 -0.038 0.000 1.431 618 A CA -0.441 51.477 52.037 -0.200 0.000 1.014 618 A CB -0.506 18.343 19.000 -0.252 0.000 1.143 618 A HN 0.507 nan 8.150 nan 0.000 0.532 619 H N 1.583 120.727 119.070 0.122 0.000 2.562 619 H HA 0.407 4.962 4.556 -0.001 0.000 0.352 619 H C 0.868 176.229 175.328 0.055 0.000 1.125 619 H CA 0.605 56.694 56.048 0.070 0.000 1.379 619 H CB 1.332 31.101 29.762 0.011 0.000 1.464 619 H HN 0.691 nan 8.280 nan 0.000 0.563 620 T N -0.722 113.875 114.554 0.072 0.000 2.944 620 T HA 0.814 5.163 4.350 -0.001 0.000 0.284 620 T C 0.048 174.563 174.700 -0.308 0.000 1.010 620 T CA -0.807 61.181 62.100 -0.186 0.000 1.025 620 T CB 1.969 70.693 68.868 -0.239 0.000 1.079 620 T HN 0.703 nan 8.240 nan 0.000 0.516 621 A N 0.861 123.305 122.820 -0.627 0.000 2.593 621 A HA 0.914 5.233 4.320 -0.001 0.000 0.290 621 A C -0.153 177.068 177.584 -0.605 0.000 1.126 621 A CA -0.781 50.860 52.037 -0.660 0.000 0.695 621 A CB 1.398 19.841 19.000 -0.929 0.000 1.290 621 A HN 1.454 nan 8.150 nan 0.000 0.414 622 T N -1.941 112.480 114.554 -0.221 0.000 2.900 622 T HA 0.951 5.300 4.350 -0.001 0.000 0.295 622 T C -0.438 174.384 174.700 0.204 0.000 1.044 622 T CA -0.027 62.094 62.100 0.036 0.000 0.995 622 T CB 1.598 70.466 68.868 -0.001 0.000 1.072 622 T HN 2.464 nan 8.240 nan 0.000 0.473 623 A N 1.955 124.927 122.820 0.253 0.000 2.566 623 A HA 0.840 5.159 4.320 -0.001 0.000 0.290 623 A C -3.308 174.332 177.584 0.094 0.000 1.071 623 A CA -1.580 50.562 52.037 0.176 0.000 0.658 623 A CB 0.436 19.569 19.000 0.220 0.000 1.285 623 A HN 0.650 nan 8.150 nan 0.000 0.427 624 P HA 0.347 nan 4.420 nan 0.000 0.265 624 P C 0.165 177.470 177.300 0.008 0.000 1.193 624 P CA 0.698 63.813 63.100 0.025 0.000 0.765 624 P CB 0.767 32.477 31.700 0.017 0.000 0.823 625 G N 1.121 109.925 108.800 0.006 0.000 2.432 625 G HA2 0.553 4.512 3.960 -0.001 0.000 0.331 625 G HA3 0.553 4.512 3.960 -0.001 0.000 0.331 625 G C -0.141 174.755 174.900 -0.007 0.000 1.170 625 G CA -0.923 44.174 45.100 -0.006 0.000 0.943 625 G HN 0.555 nan 8.290 nan 0.000 0.483 626 G N 0.856 109.649 108.800 -0.012 0.000 5.077 626 G HA2 0.375 4.335 3.960 -0.001 0.000 0.230 626 G HA3 0.375 4.335 3.960 -0.001 0.000 0.230 626 G C 0.233 175.129 174.900 -0.007 0.000 0.924 626 G CA -0.463 44.633 45.100 -0.007 0.000 0.770 626 G HN 0.528 nan 8.290 nan 0.000 0.512 627 L N 0.461 121.680 121.223 -0.007 0.000 2.483 627 L HA 0.138 4.478 4.340 -0.001 0.000 0.276 627 L C 1.567 178.435 176.870 -0.003 0.000 1.213 627 L CA -0.140 54.697 54.840 -0.005 0.000 0.843 627 L CB 1.204 43.261 42.059 -0.004 0.000 1.107 627 L HN 0.151 nan 8.230 nan 0.000 0.487 628 S N 0.863 116.561 115.700 -0.003 0.000 2.486 628 S HA 0.295 4.764 4.470 -0.001 0.000 0.220 628 S C 0.376 174.974 174.600 -0.003 0.000 1.011 628 S CA 0.470 58.668 58.200 -0.004 0.000 0.921 628 S CB 0.389 63.586 63.200 -0.005 0.000 0.785 628 S HN 0.761 nan 8.310 nan 0.000 0.517 629 A N 0.898 123.717 122.820 -0.003 0.000 2.568 629 A HA 0.699 5.019 4.320 -0.001 0.000 0.291 629 A C -1.152 176.431 177.584 -0.002 0.000 1.159 629 A CA -0.855 51.180 52.037 -0.003 0.000 0.679 629 A CB 0.574 19.572 19.000 -0.003 0.000 1.285 629 A HN 0.030 nan 8.150 nan 0.000 0.428 630 K N 0.250 120.649 120.400 -0.002 0.000 2.485 630 K HA 0.505 4.825 4.320 -0.001 0.000 0.277 630 K C -0.316 176.282 176.600 -0.002 0.000 0.990 630 K CA 1.210 57.496 56.287 -0.002 0.000 0.994 630 K CB 0.363 32.862 32.500 -0.002 0.000 0.906 630 K HN 1.490 nan 8.250 nan 0.000 0.488 631 A N 6.359 129.178 122.820 -0.003 0.000 2.402 631 A HA 0.511 4.830 4.320 -0.001 0.000 0.291 631 A C -2.669 174.911 177.584 -0.006 0.000 1.051 631 A CA -1.502 50.533 52.037 -0.004 0.000 0.716 631 A CB 1.193 20.192 19.000 -0.002 0.000 1.223 631 A HN 0.682 nan 8.150 nan 0.000 0.425 632 P HA 0.450 nan 4.420 nan 0.000 0.277 632 P C 0.221 177.513 177.300 -0.013 0.000 1.271 632 P CA -0.103 62.992 63.100 -0.009 0.000 0.795 632 P CB 0.970 32.664 31.700 -0.009 0.000 1.101 633 A N 1.440 124.255 122.820 -0.007 0.000 2.466 633 A HA 0.372 4.691 4.320 -0.001 0.000 0.238 633 A C 0.994 178.569 177.584 -0.016 0.000 1.074 633 A CA 0.301 52.338 52.037 -0.000 0.000 0.774 633 A CB -0.772 18.243 19.000 0.024 0.000 1.015 633 A HN 0.688 nan 8.150 nan 0.000 0.498 634 M N -0.808 118.778 119.600 -0.023 0.000 3.008 634 M HA -0.120 4.359 4.480 -0.001 0.000 0.213 634 M C 0.338 176.536 176.300 -0.170 0.000 0.575 634 M CA 1.200 56.434 55.300 -0.110 0.000 0.809 634 M CB -3.210 29.326 32.600 -0.107 0.000 2.887 634 M HN 0.717 nan 8.290 nan 0.000 0.325 635 T N 2.445 116.941 114.554 -0.097 0.000 2.780 635 T HA 0.464 4.813 4.350 -0.001 0.000 0.294 635 T C -2.216 172.459 174.700 -0.041 0.000 0.949 635 T CA -0.890 61.166 62.100 -0.073 0.000 1.074 635 T CB 1.297 70.151 68.868 -0.023 0.000 0.910 635 T HN 0.013 nan 8.240 nan 0.000 0.501 636 P HA 0.247 nan 4.420 nan 0.000 0.268 636 P C -0.729 176.665 177.300 0.157 0.000 1.204 636 P CA -0.104 63.080 63.100 0.140 0.000 0.768 636 P CB 0.470 32.336 31.700 0.276 0.000 0.842 637 L N 3.443 124.722 121.223 0.094 0.000 2.319 637 L HA 0.707 5.046 4.340 -0.001 0.000 0.267 637 L C 0.446 177.317 176.870 0.003 0.000 1.011 637 L CA -0.895 53.961 54.840 0.026 0.000 0.818 637 L CB 1.567 43.554 42.059 -0.119 0.000 1.316 637 L HN 0.390 nan 8.230 nan 0.000 0.432 638 M N 0.455 120.066 119.600 0.019 0.000 2.779 638 M HA 0.629 5.108 4.480 -0.001 0.000 0.277 638 M C -1.871 174.416 176.300 -0.022 0.000 1.284 638 M CA -0.906 54.401 55.300 0.011 0.000 0.801 638 M CB 2.215 34.911 32.600 0.159 0.000 1.712 638 M HN 0.304 nan 8.290 nan 0.000 0.453 639 L N 1.337 122.551 121.223 -0.014 0.000 2.309 639 L HA 0.398 4.738 4.340 -0.001 0.000 0.282 639 L C -0.314 176.558 176.870 0.004 0.000 1.036 639 L CA -0.708 54.119 54.840 -0.022 0.000 0.806 639 L CB 1.377 43.422 42.059 -0.023 0.000 1.220 639 L HN 0.735 nan 8.230 nan 0.000 0.429 640 D N 1.615 122.014 120.400 -0.002 0.000 2.401 640 D HA -0.047 4.593 4.640 -0.001 0.000 0.254 640 D C 1.176 177.480 176.300 0.007 0.000 1.192 640 D CA -0.025 53.978 54.000 0.005 0.000 0.885 640 D CB 1.520 42.320 40.800 -0.000 0.000 1.147 640 D HN 0.730 nan 8.370 nan 0.000 0.478 641 T N 0.628 115.189 114.554 0.012 0.000 2.946 641 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 641 T C 1.648 176.353 174.700 0.007 0.000 1.104 641 T CA 1.157 63.264 62.100 0.011 0.000 1.114 641 T CB 0.195 69.071 68.868 0.013 0.000 0.867 641 T HN 0.226 nan 8.240 nan 0.000 0.513 642 S N 1.308 117.011 115.700 0.005 0.000 2.433 642 S HA 0.031 4.500 4.470 -0.001 0.000 0.216 642 S C 2.313 176.915 174.600 0.003 0.000 1.031 642 S CA 0.722 58.924 58.200 0.004 0.000 0.931 642 S CB -0.458 62.744 63.200 0.003 0.000 0.875 642 S HN 0.725 nan 8.310 nan 0.000 0.553 643 S N 0.787 116.488 115.700 0.002 0.000 2.470 643 S HA 0.180 4.649 4.470 -0.001 0.000 0.225 643 S C 0.731 175.331 174.600 0.000 0.000 1.006 643 S CA 0.364 58.565 58.200 0.001 0.000 0.934 643 S CB -0.411 62.789 63.200 -0.000 0.000 0.778 643 S HN 0.572 nan 8.310 nan 0.000 0.517 644 R N 0.426 120.925 120.500 -0.001 0.000 3.776 644 R HA -0.097 4.243 4.340 -0.001 0.000 0.312 644 R C -0.710 175.583 176.300 -0.011 0.000 1.181 644 R CA 0.824 56.922 56.100 -0.004 0.000 0.836 644 R CB -2.137 28.163 30.300 0.001 0.000 1.324 644 R HN 0.531 nan 8.270 nan 0.000 0.501 645 K N 0.786 121.178 120.400 -0.013 0.000 2.098 645 K HA 0.416 4.735 4.320 -0.001 0.000 0.244 645 K C 0.545 177.120 176.600 -0.042 0.000 1.014 645 K CA -0.659 55.615 56.287 -0.020 0.000 0.917 645 K CB 0.632 33.125 32.500 -0.012 0.000 1.072 645 K HN -0.018 nan 8.250 nan 0.000 0.477 646 L N 2.282 123.465 121.223 -0.067 0.000 2.360 646 L HA 0.212 4.551 4.340 -0.001 0.000 0.276 646 L C -0.080 176.753 176.870 -0.062 0.000 1.121 646 L CA -0.393 54.382 54.840 -0.109 0.000 0.845 646 L CB 0.671 42.616 42.059 -0.191 0.000 1.143 646 L HN 0.384 nan 8.230 nan 0.000 0.452 647 V N 0.623 120.512 119.914 -0.042 0.000 3.160 647 V HA 0.840 4.959 4.120 -0.001 0.000 0.310 647 V C 0.045 176.149 176.094 0.017 0.000 1.181 647 V CA -1.150 61.144 62.300 -0.010 0.000 1.047 647 V CB 1.636 33.461 31.823 0.003 0.000 1.068 647 V HN 0.768 nan 8.190 nan 0.000 0.441 648 A N 1.302 124.140 122.820 0.032 0.000 2.511 648 A HA 0.375 4.694 4.320 -0.001 0.000 0.242 648 A C -0.384 177.285 177.584 0.143 0.000 1.069 648 A CA -0.027 52.053 52.037 0.072 0.000 0.763 648 A CB -0.259 18.769 19.000 0.046 0.000 1.001 648 A HN 1.442 nan 8.150 nan 0.000 0.498 649 W N 3.377 124.668 121.300 -0.015 0.000 2.264 649 W HA 0.246 4.906 4.660 -0.001 0.000 0.331 649 W C 0.520 177.044 176.519 0.008 0.000 1.364 649 W CA 0.089 57.428 57.345 -0.008 0.000 1.253 649 W CB 0.405 29.865 29.460 -0.000 0.000 1.215 649 W HN 0.855 nan 8.180 nan 0.000 0.561 650 D N 2.663 122.906 120.400 -0.262 0.000 2.350 650 D HA -0.012 4.627 4.640 -0.001 0.000 0.216 650 D C 1.798 177.660 176.300 -0.730 0.000 0.968 650 D CA 1.100 54.873 54.000 -0.378 0.000 0.894 650 D CB -0.518 40.142 40.800 -0.233 0.000 0.909 650 D HN 0.789 nan 8.370 nan 0.000 0.520 651 G N -0.577 107.178 108.800 -1.741 0.000 2.184 651 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.264 651 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.264 651 G C 1.056 175.293 174.900 -1.106 0.000 0.975 651 G CA 1.291 45.251 45.100 -1.900 0.000 0.642 651 G HN 0.749 nan 8.290 nan 0.000 0.536 652 T N -4.297 109.822 114.554 -0.724 0.000 2.966 652 T HA 0.326 4.675 4.350 -0.001 0.000 0.254 652 T C 0.839 175.501 174.700 -0.063 0.000 0.961 652 T CA 1.105 63.041 62.100 -0.273 0.000 0.915 652 T CB 0.538 69.290 68.868 -0.194 0.000 1.186 652 T HN 0.365 nan 8.240 nan 0.000 0.505 653 T N 4.030 118.591 114.554 0.011 0.000 2.738 653 T HA 0.289 4.638 4.350 -0.001 0.000 0.294 653 T C -0.693 174.197 174.700 0.317 0.000 0.914 653 T CA -0.375 61.820 62.100 0.157 0.000 1.052 653 T CB 0.289 69.255 68.868 0.163 0.000 0.897 653 T HN 0.233 nan 8.240 nan 0.000 0.522 654 D N 2.625 123.139 120.400 0.190 0.000 2.493 654 D HA 0.268 4.907 4.640 -0.001 0.000 0.240 654 D C 1.486 177.845 176.300 0.099 0.000 1.142 654 D CA 1.098 55.196 54.000 0.163 0.000 0.872 654 D CB 0.413 41.264 40.800 0.085 0.000 1.173 654 D HN 0.827 nan 8.370 nan 0.000 0.467 655 G N 1.970 110.785 108.800 0.024 0.000 2.166 655 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 655 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 655 G C 1.063 175.903 174.900 -0.099 0.000 0.986 655 G CA 0.703 45.761 45.100 -0.071 0.000 0.683 655 G HN 0.699 nan 8.290 nan 0.000 0.527 656 A N -0.422 122.360 122.820 -0.062 0.000 2.072 656 A HA 0.706 5.026 4.320 -0.001 0.000 0.216 656 A C 1.799 179.238 177.584 -0.242 0.000 1.156 656 A CA 1.649 53.658 52.037 -0.046 0.000 0.701 656 A CB -0.163 18.942 19.000 0.175 0.000 0.816 656 A HN 2.105 nan 8.150 nan 0.000 0.458 657 A N 0.170 122.575 122.820 -0.692 0.000 2.520 657 A HA 0.385 4.704 4.320 -0.001 0.000 0.245 657 A C 1.061 178.468 177.584 -0.294 0.000 1.072 657 A CA 0.559 52.148 52.037 -0.746 0.000 0.761 657 A CB 0.125 18.232 19.000 -1.488 0.000 1.004 657 A HN 1.234 nan 8.150 nan 0.000 0.499 658 V N 0.238 120.101 119.914 -0.085 0.000 3.548 658 V HA 0.650 4.769 4.120 -0.001 0.000 0.279 658 V C 0.683 176.869 176.094 0.152 0.000 1.446 658 V CA 0.709 63.028 62.300 0.031 0.000 1.023 658 V CB -0.527 31.269 31.823 -0.045 0.000 0.820 658 V HN 1.664 nan 8.190 nan 0.000 0.438 659 G N -0.161 108.757 108.800 0.196 0.000 2.430 659 G HA2 0.617 4.576 3.960 -0.001 0.000 0.300 659 G HA3 0.617 4.576 3.960 -0.001 0.000 0.300 659 G C -2.023 172.951 174.900 0.123 0.000 1.330 659 G CA -0.697 44.530 45.100 0.212 0.000 0.813 659 G HN 0.155 nan 8.290 nan 0.000 0.487 660 I N 0.783 121.374 120.570 0.036 0.000 2.447 660 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 660 I C -0.265 175.878 176.117 0.043 0.000 1.023 660 I CA -0.785 60.464 61.300 -0.085 0.000 1.083 660 I CB 1.897 39.617 38.000 -0.468 0.000 1.245 660 I HN 0.440 nan 8.210 nan 0.000 0.434 661 L N 6.163 127.392 121.223 0.010 0.000 2.601 661 L HA 0.013 4.352 4.340 -0.001 0.000 0.277 661 L C 1.115 177.962 176.870 -0.039 0.000 1.219 661 L CA 0.914 55.761 54.840 0.012 0.000 0.915 661 L CB 0.967 43.021 42.059 -0.008 0.000 1.160 661 L HN 0.799 nan 8.230 nan 0.000 0.494 662 A N 4.561 127.286 122.820 -0.159 0.000 2.115 662 A HA 0.385 4.704 4.320 -0.001 0.000 0.211 662 A C 0.296 177.797 177.584 -0.139 0.000 1.169 662 A CA 0.359 52.197 52.037 -0.332 0.000 0.787 662 A CB 0.280 18.764 19.000 -0.860 0.000 0.858 662 A HN 0.457 nan 8.150 nan 0.000 0.474 663 V N 0.346 120.208 119.914 -0.086 0.000 2.577 663 V HA 0.607 4.726 4.120 -0.001 0.000 0.303 663 V C 0.350 176.430 176.094 -0.022 0.000 1.042 663 V CA -1.016 61.257 62.300 -0.045 0.000 0.872 663 V CB 1.106 32.901 31.823 -0.047 0.000 0.998 663 V HN 0.477 nan 8.190 nan 0.000 0.423 664 A N 3.647 126.459 122.820 -0.012 0.000 2.587 664 A HA 0.652 4.971 4.320 -0.001 0.000 0.233 664 A C 0.505 178.085 177.584 -0.006 0.000 1.049 664 A CA 1.029 53.062 52.037 -0.007 0.000 0.754 664 A CB 0.097 19.094 19.000 -0.004 0.000 0.977 664 A HN 1.802 nan 8.150 nan 0.000 0.509 665 A N 2.043 124.861 122.820 -0.005 0.000 2.529 665 A HA 0.845 5.165 4.320 -0.001 0.000 0.296 665 A C -0.787 176.796 177.584 -0.002 0.000 1.205 665 A CA 0.040 52.076 52.037 -0.003 0.000 0.671 665 A CB 1.160 20.160 19.000 -0.001 0.000 1.301 665 A HN 1.273 nan 8.150 nan 0.000 0.450 666 D N -2.995 117.404 120.400 -0.002 0.000 2.921 666 D HA 0.314 4.953 4.640 -0.001 0.000 0.329 666 D C 0.624 176.923 176.300 -0.002 0.000 1.293 666 D CA 0.043 54.042 54.000 -0.002 0.000 0.964 666 D CB 0.002 40.801 40.800 -0.002 0.000 1.435 666 D HN 0.329 nan 8.370 nan 0.000 0.548 667 Q N -0.216 119.583 119.800 -0.002 0.000 2.437 667 Q HA -0.083 4.257 4.340 -0.001 0.000 0.210 667 Q C 1.195 177.194 176.000 -0.001 0.000 0.972 667 Q CA 2.088 57.890 55.803 -0.002 0.000 0.903 667 Q CB -1.125 27.612 28.738 -0.002 0.000 0.967 667 Q HN 0.682 nan 8.270 nan 0.000 0.486 668 T N -2.933 111.621 114.554 -0.001 0.000 3.065 668 T HA 0.160 4.509 4.350 -0.001 0.000 0.252 668 T C 0.647 175.348 174.700 0.001 0.000 1.099 668 T CA -0.070 62.030 62.100 -0.000 0.000 1.063 668 T CB -0.006 68.862 68.868 -0.000 0.000 0.948 668 T HN 0.105 nan 8.240 nan 0.000 0.506 669 S N 2.984 118.685 115.700 0.001 0.000 2.443 669 S HA 0.243 4.712 4.470 -0.001 0.000 0.284 669 S C 1.478 176.080 174.600 0.004 0.000 1.206 669 S CA -0.119 58.082 58.200 0.003 0.000 1.074 669 S CB 0.920 64.122 63.200 0.003 0.000 0.963 669 S HN 0.693 nan 8.310 nan 0.000 0.501 670 T N -0.044 114.513 114.554 0.006 0.000 3.067 670 T HA 0.084 4.433 4.350 -0.001 0.000 0.257 670 T C 0.617 175.325 174.700 0.013 0.000 1.105 670 T CA 0.237 62.341 62.100 0.007 0.000 1.104 670 T CB 0.014 68.885 68.868 0.006 0.000 0.925 670 T HN 0.475 nan 8.240 nan 0.000 0.498 671 T N 1.927 116.491 114.554 0.017 0.000 2.921 671 T HA 0.662 5.011 4.350 -0.001 0.000 0.297 671 T C -0.913 173.808 174.700 0.036 0.000 1.013 671 T CA -0.755 61.363 62.100 0.029 0.000 0.990 671 T CB 1.766 70.650 68.868 0.025 0.000 1.023 671 T HN 0.179 nan 8.240 nan 0.000 0.447 672 L N 1.752 123.014 121.223 0.065 0.000 2.319 672 L HA 0.704 5.043 4.340 -0.001 0.000 0.267 672 L C 0.127 177.079 176.870 0.138 0.000 1.011 672 L CA -1.015 53.873 54.840 0.080 0.000 0.818 672 L CB 2.019 44.122 42.059 0.074 0.000 1.316 672 L HN 0.501 nan 8.230 nan 0.000 0.432 673 T N 2.148 116.749 114.554 0.079 0.000 2.779 673 T HA 0.676 5.025 4.350 -0.001 0.000 0.280 673 T C -0.770 173.943 174.700 0.022 0.000 0.987 673 T CA -0.284 61.813 62.100 -0.004 0.000 0.966 673 T CB 0.717 69.530 68.868 -0.093 0.000 0.933 673 T HN 0.407 nan 8.240 nan 0.000 0.442 674 F N 0.361 120.198 119.950 -0.188 0.000 2.626 674 F HA 0.716 5.242 4.527 -0.002 0.000 0.311 674 F C -1.482 174.175 175.800 -0.239 0.000 1.088 674 F CA -1.860 56.002 58.000 -0.230 0.000 0.949 674 F CB 0.950 39.888 39.000 -0.104 0.000 1.322 674 F HN 0.401 nan 8.300 nan 0.000 0.461 675 Y N 1.504 121.823 120.300 0.032 0.000 2.319 675 Y HA 0.310 4.859 4.550 -0.001 0.000 0.328 675 Y C 1.084 177.013 175.900 0.048 0.000 1.133 675 Y CA -0.300 57.788 58.100 -0.022 0.000 1.265 675 Y CB 1.433 39.889 38.460 -0.006 0.000 1.218 675 Y HN 0.709 nan 8.280 nan 0.000 0.508 676 K N -0.125 120.366 120.400 0.153 0.000 2.402 676 K HA 0.346 4.665 4.320 -0.001 0.000 0.204 676 K C -0.233 176.475 176.600 0.179 0.000 1.056 676 K CA -0.009 56.385 56.287 0.179 0.000 1.069 676 K CB 0.579 33.125 32.500 0.077 0.000 0.888 676 K HN 0.490 nan 8.250 nan 0.000 0.546 677 S N -1.050 114.772 115.700 0.203 0.000 2.643 677 S HA 0.779 5.249 4.470 -0.001 0.000 0.270 677 S C -0.254 174.418 174.600 0.121 0.000 1.166 677 S CA -0.237 58.048 58.200 0.142 0.000 0.815 677 S CB 1.500 64.773 63.200 0.121 0.000 1.139 677 S HN 0.658 nan 8.310 nan 0.000 0.472 678 G N -0.150 108.625 108.800 -0.042 0.000 2.479 678 G HA2 0.288 4.247 3.960 -0.001 0.000 0.686 678 G HA3 0.288 4.247 3.960 -0.001 0.000 0.686 678 G C -0.833 173.829 174.900 -0.396 0.000 1.295 678 G CA -0.353 44.554 45.100 -0.321 0.000 0.922 678 G HN 1.308 nan 8.290 nan 0.000 0.582 679 T N 0.901 115.035 114.554 -0.700 0.000 2.786 679 T HA 0.681 5.031 4.350 -0.001 0.000 0.283 679 T C -0.837 173.401 174.700 -0.770 0.000 0.992 679 T CA -0.089 61.734 62.100 -0.461 0.000 0.954 679 T CB 0.787 69.501 68.868 -0.256 0.000 0.934 679 T HN 0.528 nan 8.240 nan 0.000 0.440 680 F N 1.310 121.191 119.950 -0.114 0.000 2.532 680 F HA 0.534 5.060 4.527 -0.000 0.000 0.321 680 F C 0.846 176.655 175.800 0.015 0.000 1.089 680 F CA -1.389 56.547 58.000 -0.107 0.000 0.926 680 F CB 1.363 40.245 39.000 -0.196 0.000 1.168 680 F HN 0.202 nan 8.300 nan 0.000 0.459 681 R N 1.423 122.029 120.500 0.176 0.000 2.489 681 R HA -0.007 4.332 4.340 -0.001 0.000 0.287 681 R C 0.743 177.225 176.300 0.303 0.000 1.053 681 R CA -0.118 56.101 56.100 0.197 0.000 1.036 681 R CB 0.249 30.626 30.300 0.127 0.000 0.966 681 R HN 0.793 nan 8.270 nan 0.000 0.432 682 Y N 3.551 124.009 120.300 0.263 0.000 2.181 682 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 682 Y C 1.812 177.972 175.900 0.434 0.000 1.179 682 Y CA 2.198 60.547 58.100 0.415 0.000 1.179 682 Y CB 0.199 38.820 38.460 0.268 0.000 0.973 682 Y HN 0.621 nan 8.280 nan 0.000 0.519 683 E N -1.184 119.135 120.200 0.198 0.000 2.427 683 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 683 E C 0.865 177.485 176.600 0.034 0.000 1.028 683 E CA 1.046 57.484 56.400 0.065 0.000 0.864 683 E CB -0.232 29.542 29.700 0.122 0.000 0.813 683 E HN 0.546 nan 8.360 nan 0.000 0.514 684 D N 0.935 121.362 120.400 0.046 0.000 2.327 684 D HA 0.056 4.695 4.640 -0.001 0.000 0.205 684 D C 0.403 176.645 176.300 -0.097 0.000 0.989 684 D CA 0.145 54.146 54.000 0.002 0.000 0.873 684 D CB 0.579 41.404 40.800 0.041 0.000 0.955 684 D HN -0.033 nan 8.370 nan 0.000 0.515 685 V N 2.120 121.914 119.914 -0.201 0.000 2.555 685 V HA 0.059 4.178 4.120 -0.001 0.000 0.286 685 V C 0.769 176.494 176.094 -0.614 0.000 1.044 685 V CA -0.188 61.784 62.300 -0.546 0.000 1.026 685 V CB 1.319 32.528 31.823 -1.023 0.000 0.981 685 V HN 0.035 nan 8.190 nan 0.000 0.480 686 L N 5.382 126.343 121.223 -0.437 0.000 2.422 686 L HA 0.272 4.611 4.340 -0.001 0.000 0.256 686 L C -0.250 176.514 176.870 -0.177 0.000 1.202 686 L CA -0.224 54.482 54.840 -0.224 0.000 1.119 686 L CB -0.315 41.679 42.059 -0.109 0.000 1.383 686 L HN 0.646 nan 8.230 nan 0.000 0.411 687 W N 3.277 124.594 121.300 0.029 0.000 2.170 687 W HA 0.189 4.848 4.660 -0.002 0.000 0.342 687 W C -1.444 175.095 176.519 0.033 0.000 1.294 687 W CA -1.335 56.059 57.345 0.082 0.000 1.246 687 W CB -0.328 29.177 29.460 0.074 0.000 1.156 687 W HN 0.232 nan 8.180 nan 0.000 0.572 688 P HA 0.010 nan 4.420 nan 0.000 0.275 688 P C 0.481 177.813 177.300 0.054 0.000 1.228 688 P CA 0.043 63.191 63.100 0.081 0.000 0.786 688 P CB 1.255 32.945 31.700 -0.017 0.000 0.927 689 E N 2.256 122.469 120.200 0.023 0.000 2.147 689 E HA -0.212 4.138 4.350 -0.001 0.000 0.199 689 E C 1.906 178.487 176.600 -0.032 0.000 1.005 689 E CA 1.901 58.306 56.400 0.008 0.000 0.810 689 E CB -0.795 28.904 29.700 -0.002 0.000 0.736 689 E HN 0.622 nan 8.360 nan 0.000 0.460 690 A N 1.094 123.867 122.820 -0.078 0.000 2.125 690 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 690 A C 1.615 179.104 177.584 -0.158 0.000 1.156 690 A CA 1.122 53.085 52.037 -0.123 0.000 0.671 690 A CB -0.213 18.686 19.000 -0.168 0.000 0.794 690 A HN 0.154 nan 8.150 nan 0.000 0.459 691 A N 0.868 123.593 122.820 -0.159 0.000 2.922 691 A HA 0.458 4.777 4.320 -0.001 0.000 0.298 691 A C 1.245 178.787 177.584 -0.070 0.000 1.588 691 A CA 0.333 52.276 52.037 -0.156 0.000 1.288 691 A CB -0.528 18.415 19.000 -0.096 0.000 1.130 691 A HN 0.734 nan 8.150 nan 0.000 0.557 692 S N 0.488 116.148 115.700 -0.066 0.000 2.548 692 S HA 0.052 4.521 4.470 -0.001 0.000 0.215 692 S C 0.210 174.788 174.600 -0.035 0.000 0.976 692 S CA 0.350 58.528 58.200 -0.038 0.000 0.908 692 S CB -0.179 63.001 63.200 -0.033 0.000 0.781 692 S HN 0.658 nan 8.310 nan 0.000 0.519 693 D N 1.473 121.844 120.400 -0.049 0.000 2.329 693 D HA 0.261 4.901 4.640 -0.001 0.000 0.232 693 D C 0.878 177.132 176.300 -0.078 0.000 1.088 693 D CA -0.419 53.551 54.000 -0.050 0.000 0.835 693 D CB 1.200 41.976 40.800 -0.040 0.000 1.078 693 D HN 0.190 nan 8.370 nan 0.000 0.495 694 E N 1.827 121.976 120.200 -0.086 0.000 2.070 694 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 694 E C 1.118 177.589 176.600 -0.216 0.000 1.004 694 E CA 1.504 57.802 56.400 -0.170 0.000 0.805 694 E CB 0.274 29.834 29.700 -0.234 0.000 0.744 694 E HN 0.545 nan 8.360 nan 0.000 0.451 695 T N 0.752 115.218 114.554 -0.146 0.000 2.708 695 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 695 T C 1.682 176.333 174.700 -0.082 0.000 1.037 695 T CA 1.477 63.509 62.100 -0.113 0.000 1.146 695 T CB -0.113 68.711 68.868 -0.073 0.000 0.865 695 T HN 0.180 nan 8.240 nan 0.000 0.435 696 K N 0.817 121.182 120.400 -0.058 0.000 2.147 696 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 696 K C 2.382 178.973 176.600 -0.014 0.000 1.049 696 K CA 1.056 57.338 56.287 -0.008 0.000 0.936 696 K CB -0.054 32.467 32.500 0.034 0.000 0.722 696 K HN 0.285 nan 8.250 nan 0.000 0.446 697 K N 0.554 120.872 120.400 -0.137 0.000 2.031 697 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 697 K C 2.117 178.571 176.600 -0.244 0.000 1.049 697 K CA 0.956 56.992 56.287 -0.417 0.000 0.939 697 K CB -0.001 31.905 32.500 -0.990 0.000 0.717 697 K HN 0.047 nan 8.250 nan 0.000 0.438 698 R N 0.241 120.668 120.500 -0.122 0.000 2.159 698 R HA -0.087 4.252 4.340 -0.001 0.000 0.237 698 R C 1.707 178.073 176.300 0.111 0.000 1.131 698 R CA 1.718 57.847 56.100 0.048 0.000 0.982 698 R CB -0.159 30.099 30.300 -0.068 0.000 0.868 698 R HN 0.319 nan 8.270 nan 0.000 0.453 699 T N -3.840 110.739 114.554 0.041 0.000 3.129 699 T HA 0.354 4.703 4.350 -0.001 0.000 0.267 699 T C 1.476 176.166 174.700 -0.016 0.000 1.018 699 T CA 0.225 62.351 62.100 0.044 0.000 0.903 699 T CB 0.930 69.806 68.868 0.014 0.000 1.067 699 T HN 0.108 nan 8.240 nan 0.000 0.549 700 A N 1.075 123.842 122.820 -0.089 0.000 2.024 700 A HA 0.175 4.494 4.320 -0.001 0.000 0.220 700 A C 1.294 178.508 177.584 -0.617 0.000 1.164 700 A CA 0.854 52.628 52.037 -0.440 0.000 0.643 700 A CB -0.861 17.713 19.000 -0.710 0.000 0.806 700 A HN 0.615 nan 8.150 nan 0.000 0.451 701 F N -0.350 119.585 119.950 -0.026 0.000 2.639 701 F HA 0.464 4.990 4.527 -0.002 0.000 0.302 701 F C 1.273 177.078 175.800 0.008 0.000 1.097 701 F CA -0.237 57.750 58.000 -0.021 0.000 1.294 701 F CB -0.004 39.015 39.000 0.031 0.000 1.027 701 F HN 0.160 nan 8.300 nan 0.000 0.550 702 A N 0.494 123.380 122.820 0.110 0.000 2.548 702 A HA 0.414 4.733 4.320 -0.001 0.000 0.247 702 A C 1.484 179.106 177.584 0.064 0.000 1.067 702 A CA 0.982 53.070 52.037 0.085 0.000 0.757 702 A CB -0.631 18.397 19.000 0.047 0.000 0.996 702 A HN 0.934 nan 8.150 nan 0.000 0.504 703 G N 1.499 110.342 108.800 0.072 0.000 2.213 703 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.226 703 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.226 703 G C 0.626 175.572 174.900 0.076 0.000 0.992 703 G CA 0.891 46.026 45.100 0.058 0.000 0.632 703 G HN 2.029 nan 8.290 nan 0.000 0.511 704 T N -2.374 112.247 114.554 0.112 0.000 2.893 704 T HA 0.775 5.124 4.350 -0.001 0.000 0.279 704 T C 1.493 176.266 174.700 0.121 0.000 0.991 704 T CA 0.502 62.681 62.100 0.131 0.000 0.950 704 T CB 1.683 70.669 68.868 0.198 0.000 1.223 704 T HN 1.338 nan 8.240 nan 0.000 0.585 705 A N -0.286 122.606 122.820 0.119 0.000 2.238 705 A HA 0.402 4.721 4.320 -0.001 0.000 0.208 705 A C 0.861 178.501 177.584 0.093 0.000 1.177 705 A CA -0.142 51.953 52.037 0.098 0.000 0.804 705 A CB -0.833 18.228 19.000 0.103 0.000 0.823 705 A HN 0.744 nan 8.150 nan 0.000 0.482 706 I N 0.984 121.620 120.570 0.111 0.000 2.440 706 I HA 0.351 4.520 4.170 -0.001 0.000 0.294 706 I C 0.406 176.597 176.117 0.125 0.000 0.995 706 I CA -0.205 61.143 61.300 0.080 0.000 1.306 706 I CB 1.849 39.762 38.000 -0.146 0.000 1.407 706 I HN 0.286 nan 8.210 nan 0.000 0.501 707 S N 5.702 121.477 115.700 0.125 0.000 2.618 707 S HA 0.750 5.220 4.470 -0.001 0.000 0.277 707 S C -0.906 173.817 174.600 0.205 0.000 1.138 707 S CA -0.876 57.425 58.200 0.167 0.000 0.844 707 S CB 1.826 65.087 63.200 0.101 0.000 1.127 707 S HN 0.402 nan 8.310 nan 0.000 0.474 708 I N 1.256 121.976 120.570 0.250 0.000 2.530 708 I HA 0.724 4.893 4.170 -0.001 0.000 0.297 708 I C -0.353 175.883 176.117 0.198 0.000 1.011 708 I CA -0.997 60.483 61.300 0.300 0.000 1.107 708 I CB 1.937 40.218 38.000 0.468 0.000 1.285 708 I HN 0.593 nan 8.210 nan 0.000 0.436 709 V N 0.000 120.024 119.914 0.184 0.000 2.409 709 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 709 V CA 0.000 62.370 62.300 0.116 0.000 1.235 709 V CB 0.000 31.856 31.823 0.055 0.000 1.184 709 V HN 0.000 nan 8.190 nan 0.000 0.556