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 2bqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.718 31.700 0.030 0.000 0.726 2 Q N 0.711 120.521 119.800 0.016 0.000 2.316 2 Q HA 0.682 5.023 4.340 0.003 0.000 0.264 2 Q C -1.075 174.934 176.000 0.015 0.000 0.987 2 Q CA -0.718 55.092 55.803 0.012 0.000 0.852 2 Q CB 1.222 29.971 28.738 0.018 0.000 1.287 2 Q HN 0.395 nan 8.270 nan 0.000 0.448 3 I N 3.548 124.121 120.570 0.004 0.000 2.389 3 I HA 0.276 4.448 4.170 0.003 0.000 0.288 3 I C 0.337 176.447 176.117 -0.013 0.000 0.999 3 I CA -0.756 60.547 61.300 0.005 0.000 1.129 3 I CB 1.916 39.914 38.000 -0.004 0.000 1.288 3 I HN 0.670 nan 8.210 nan 0.000 0.444 4 T N 3.655 118.211 114.554 0.003 0.000 2.849 4 T HA 0.481 4.833 4.350 0.003 0.000 0.284 4 T C 0.418 175.051 174.700 -0.110 0.000 1.004 4 T CA -0.637 61.426 62.100 -0.062 0.000 1.021 4 T CB 1.390 70.287 68.868 0.048 0.000 1.013 4 T HN 0.477 nan 8.240 nan 0.000 0.527 5 L N 0.416 121.465 121.223 -0.289 0.000 2.928 5 L HA 0.317 4.659 4.340 0.003 0.000 0.246 5 L C 0.979 177.731 176.870 -0.197 0.000 1.239 5 L CA -0.572 54.134 54.840 -0.223 0.000 1.035 5 L CB -0.321 41.599 42.059 -0.230 0.000 1.360 5 L HN 0.785 nan 8.230 nan 0.000 0.529 6 W N 0.012 121.308 121.300 -0.007 0.000 2.402 6 W HA -0.041 4.621 4.660 0.003 0.000 0.286 6 W C 1.316 177.830 176.519 -0.009 0.000 1.221 6 W CA 0.144 57.484 57.345 -0.008 0.000 1.257 6 W CB 0.217 29.674 29.460 -0.005 0.000 1.120 6 W HN 0.177 nan 8.180 nan 0.000 0.551 7 Q N -0.231 119.684 119.800 0.193 0.000 2.445 7 Q HA 0.374 4.716 4.340 0.003 0.000 0.281 7 Q C -0.371 175.659 176.000 0.051 0.000 1.101 7 Q CA -1.202 54.666 55.803 0.109 0.000 0.833 7 Q CB 1.000 29.797 28.738 0.099 0.000 1.416 7 Q HN -0.014 nan 8.270 nan 0.000 0.451 8 R N 2.026 122.546 120.500 0.033 0.000 2.522 8 R HA 0.123 4.465 4.340 0.003 0.000 0.284 8 R C -1.795 174.511 176.300 0.010 0.000 1.032 8 R CA -0.884 55.223 56.100 0.011 0.000 1.049 8 R CB -0.079 30.226 30.300 0.008 0.000 0.956 8 R HN 0.238 nan 8.270 nan 0.000 0.422 9 P HA 0.043 nan 4.420 nan 0.000 0.244 9 P C -0.860 176.438 177.300 -0.003 0.000 1.769 9 P CA 0.207 63.305 63.100 -0.003 0.000 1.102 9 P CB 0.154 31.845 31.700 -0.016 0.000 1.937 10 L N 3.143 124.368 121.223 0.004 0.000 2.312 10 L HA 0.525 4.867 4.340 0.003 0.000 0.281 10 L C 0.883 177.756 176.870 0.004 0.000 1.070 10 L CA -0.803 54.038 54.840 0.002 0.000 0.805 10 L CB 1.634 43.695 42.059 0.004 0.000 1.174 10 L HN 0.129 nan 8.230 nan 0.000 0.434 11 V N -0.900 119.015 119.914 0.002 0.000 3.160 11 V HA 0.631 4.753 4.120 0.003 0.000 0.310 11 V C -0.229 175.868 176.094 0.005 0.000 1.181 11 V CA -0.676 61.627 62.300 0.005 0.000 1.047 11 V CB 1.962 33.787 31.823 0.004 0.000 1.068 11 V HN 0.625 nan 8.190 nan 0.000 0.441 12 T N 3.465 118.024 114.554 0.010 0.000 2.845 12 T HA 0.735 5.087 4.350 0.003 0.000 0.288 12 T C -0.109 174.597 174.700 0.010 0.000 0.980 12 T CA 0.047 62.151 62.100 0.008 0.000 1.071 12 T CB 0.667 69.541 68.868 0.010 0.000 0.941 12 T HN 0.990 nan 8.240 nan 0.000 0.487 13 I N -0.366 120.207 120.570 0.005 0.000 2.785 13 I HA 0.747 4.919 4.170 0.003 0.000 0.302 13 I C -0.786 175.331 176.117 0.001 0.000 1.069 13 I CA -1.204 60.099 61.300 0.005 0.000 1.045 13 I CB 2.279 40.279 38.000 -0.000 0.000 1.236 13 I HN 0.356 nan 8.210 nan 0.000 0.429 14 K N 5.905 126.306 120.400 0.002 0.000 2.323 14 K HA 0.704 5.026 4.320 0.003 0.000 0.259 14 K C -1.792 174.803 176.600 -0.008 0.000 0.947 14 K CA -0.732 55.554 56.287 -0.003 0.000 0.819 14 K CB 2.078 34.579 32.500 0.001 0.000 1.109 14 K HN 0.846 nan 8.250 nan 0.000 0.429 15 I N 2.460 123.020 120.570 -0.017 0.000 2.680 15 I HA 0.318 4.490 4.170 0.003 0.000 0.291 15 I C 0.077 176.173 176.117 -0.034 0.000 1.244 15 I CA 0.043 61.328 61.300 -0.026 0.000 1.042 15 I CB 1.765 39.744 38.000 -0.035 0.000 1.277 15 I HN 0.871 nan 8.210 nan 0.000 0.423 16 G N 4.817 113.596 108.800 -0.034 0.000 2.323 16 G HA2 -0.116 3.846 3.960 0.003 0.000 0.292 16 G HA3 -0.116 3.846 3.960 0.003 0.000 0.292 16 G C 1.056 175.941 174.900 -0.025 0.000 1.040 16 G CA 0.562 45.641 45.100 -0.036 0.000 0.942 16 G HN 2.136 nan 8.290 nan 0.000 0.506 17 G N -1.885 106.904 108.800 -0.018 0.000 2.196 17 G HA2 -0.315 3.647 3.960 0.003 0.000 0.268 17 G HA3 -0.315 3.647 3.960 0.003 0.000 0.268 17 G C 0.388 175.280 174.900 -0.014 0.000 0.975 17 G CA 1.409 46.501 45.100 -0.013 0.000 0.648 17 G HN 1.173 nan 8.290 nan 0.000 0.538 18 Q N -0.524 119.265 119.800 -0.018 0.000 2.245 18 Q HA 0.708 5.050 4.340 0.003 0.000 0.256 18 Q C 0.127 176.118 176.000 -0.015 0.000 0.942 18 Q CA -0.667 55.125 55.803 -0.018 0.000 0.896 18 Q CB 1.761 30.485 28.738 -0.024 0.000 1.272 18 Q HN 0.318 nan 8.270 nan 0.000 0.442 19 L N 2.432 123.648 121.223 -0.012 0.000 2.289 19 L HA 0.513 4.855 4.340 0.003 0.000 0.285 19 L C -0.222 176.642 176.870 -0.010 0.000 1.049 19 L CA -0.257 54.578 54.840 -0.008 0.000 0.804 19 L CB 0.955 43.011 42.059 -0.005 0.000 1.195 19 L HN 0.490 nan 8.230 nan 0.000 0.428 20 K N 1.979 122.374 120.400 -0.010 0.000 2.509 20 K HA 0.392 4.714 4.320 0.003 0.000 0.266 20 K C -1.300 175.295 176.600 -0.007 0.000 0.987 20 K CA -0.868 55.413 56.287 -0.011 0.000 0.868 20 K CB 2.836 35.326 32.500 -0.017 0.000 1.421 20 K HN 0.436 nan 8.250 nan 0.000 0.444 21 E N 0.899 121.095 120.200 -0.007 0.000 2.175 21 E HA 0.557 4.908 4.350 0.003 0.000 0.278 21 E C -1.595 175.001 176.600 -0.007 0.000 0.969 21 E CA -0.557 55.840 56.400 -0.005 0.000 0.796 21 E CB 1.400 31.098 29.700 -0.004 0.000 1.104 21 E HN 0.609 nan 8.360 nan 0.000 0.395 22 A N 3.917 126.734 122.820 -0.006 0.000 2.498 22 A HA 0.531 4.853 4.320 0.003 0.000 0.298 22 A C -1.718 175.861 177.584 -0.009 0.000 1.075 22 A CA -0.781 51.251 52.037 -0.009 0.000 0.714 22 A CB 1.339 20.333 19.000 -0.010 0.000 1.299 22 A HN 0.566 nan 8.150 nan 0.000 0.407 23 L N 1.653 122.870 121.223 -0.011 0.000 2.275 23 L HA 0.533 4.875 4.340 0.003 0.000 0.288 23 L C -0.754 176.107 176.870 -0.016 0.000 1.046 23 L CA -0.235 54.598 54.840 -0.013 0.000 0.805 23 L CB 0.664 42.715 42.059 -0.014 0.000 1.193 23 L HN 0.578 nan 8.230 nan 0.000 0.426 24 L N 5.187 126.400 121.223 -0.017 0.000 2.407 24 L HA 0.274 4.616 4.340 0.003 0.000 0.282 24 L C -0.356 176.500 176.870 -0.023 0.000 1.110 24 L CA -0.016 54.811 54.840 -0.021 0.000 0.863 24 L CB 0.220 42.265 42.059 -0.024 0.000 1.207 24 L HN 0.580 nan 8.230 nan 0.000 0.454 25 D N 2.055 122.442 120.400 -0.022 0.000 2.453 25 D HA 0.119 4.761 4.640 0.003 0.000 0.238 25 D C 1.144 177.431 176.300 -0.023 0.000 1.088 25 D CA -0.342 53.644 54.000 -0.024 0.000 0.854 25 D CB 1.652 42.438 40.800 -0.024 0.000 1.076 25 D HN 0.569 nan 8.370 nan 0.000 0.533 26 T N -0.170 114.369 114.554 -0.024 0.000 3.085 26 T HA 0.058 4.410 4.350 0.003 0.000 0.263 26 T C 1.590 176.278 174.700 -0.020 0.000 1.127 26 T CA 0.464 62.553 62.100 -0.019 0.000 1.103 26 T CB 0.159 69.016 68.868 -0.017 0.000 0.921 26 T HN 0.305 nan 8.240 nan 0.000 0.510 27 G N 0.545 109.330 108.800 -0.025 0.000 3.141 27 G HA2 0.527 4.489 3.960 0.003 0.000 0.218 27 G HA3 0.527 4.489 3.960 0.003 0.000 0.218 27 G C 0.365 175.249 174.900 -0.027 0.000 1.170 27 G CA -0.022 45.062 45.100 -0.027 0.000 0.769 27 G HN 0.784 nan 8.290 nan 0.000 0.546 28 A N 0.268 123.073 122.820 -0.024 0.000 2.288 28 A HA 0.555 4.877 4.320 0.003 0.000 0.320 28 A C 0.577 178.152 177.584 -0.014 0.000 1.217 28 A CA -0.493 51.530 52.037 -0.023 0.000 0.840 28 A CB 1.002 19.989 19.000 -0.022 0.000 1.179 28 A HN 0.028 nan 8.150 nan 0.000 0.504 29 D N 0.847 121.240 120.400 -0.012 0.000 2.123 29 D HA -0.031 4.611 4.640 0.003 0.000 0.200 29 D C 0.138 176.439 176.300 0.003 0.000 0.976 29 D CA 1.552 55.551 54.000 -0.003 0.000 0.831 29 D CB 0.275 41.076 40.800 0.001 0.000 0.974 29 D HN 0.646 nan 8.370 nan 0.000 0.469 30 D N -0.769 119.633 120.400 0.002 0.000 2.525 30 D HA 0.292 4.934 4.640 0.003 0.000 0.249 30 D C -0.373 175.930 176.300 0.005 0.000 1.072 30 D CA -0.335 53.671 54.000 0.010 0.000 1.067 30 D CB 1.400 42.211 40.800 0.020 0.000 1.282 30 D HN -0.253 nan 8.370 nan 0.000 0.587 31 T N 0.481 115.042 114.554 0.012 0.000 2.771 31 T HA 0.445 4.797 4.350 0.003 0.000 0.281 31 T C -0.593 174.114 174.700 0.011 0.000 0.982 31 T CA -0.526 61.578 62.100 0.007 0.000 0.978 31 T CB 1.273 70.146 68.868 0.009 0.000 0.930 31 T HN 0.129 nan 8.240 nan 0.000 0.447 32 V N 5.942 125.857 119.914 0.001 0.000 2.709 32 V HA 0.728 4.850 4.120 0.003 0.000 0.308 32 V C -1.453 174.635 176.094 -0.010 0.000 1.062 32 V CA -0.796 61.505 62.300 0.000 0.000 0.901 32 V CB 1.420 33.242 31.823 -0.003 0.000 1.003 32 V HN 0.783 nan 8.190 nan 0.000 0.425 33 L N 5.113 126.327 121.223 -0.015 0.000 2.323 33 L HA 0.625 4.966 4.340 0.003 0.000 0.265 33 L C 0.167 177.019 176.870 -0.031 0.000 1.012 33 L CA -0.878 53.946 54.840 -0.026 0.000 0.820 33 L CB 2.088 44.124 42.059 -0.038 0.000 1.334 33 L HN 0.805 nan 8.230 nan 0.000 0.427 34 E N 0.824 121.005 120.200 -0.032 0.000 2.422 34 E HA 0.043 4.395 4.350 0.003 0.000 0.260 34 E C -0.714 175.859 176.600 -0.044 0.000 1.108 34 E CA -0.729 55.651 56.400 -0.033 0.000 0.943 34 E CB 0.546 30.229 29.700 -0.028 0.000 0.961 34 E HN 0.315 nan 8.360 nan 0.000 0.443 35 E N 1.754 121.927 120.200 -0.044 0.000 2.765 35 E HA -0.070 4.282 4.350 0.003 0.000 0.256 35 E C 0.117 176.682 176.600 -0.059 0.000 0.935 35 E CA 0.977 57.344 56.400 -0.054 0.000 0.954 35 E CB 0.049 29.721 29.700 -0.047 0.000 0.908 35 E HN 0.545 nan 8.360 nan 0.000 0.500 36 M N -0.469 119.084 119.600 -0.078 0.000 3.012 36 M HA 0.358 4.840 4.480 0.003 0.000 0.272 36 M C -0.874 175.361 176.300 -0.108 0.000 1.187 36 M CA -0.914 54.336 55.300 -0.083 0.000 0.813 36 M CB 1.876 34.422 32.600 -0.090 0.000 1.626 36 M HN 0.095 nan 8.290 nan 0.000 0.507 37 S N 0.886 116.527 115.700 -0.098 0.000 2.462 37 S HA 0.854 5.326 4.470 0.003 0.000 0.294 37 S C -1.163 173.342 174.600 -0.159 0.000 1.144 37 S CA -0.651 57.492 58.200 -0.095 0.000 1.088 37 S CB 0.570 63.748 63.200 -0.036 0.000 1.009 37 S HN 0.589 nan 8.310 nan 0.000 0.484 38 L N 4.671 125.747 121.223 -0.245 0.000 2.388 38 L HA 0.570 4.912 4.340 0.003 0.000 0.264 38 L C -2.346 174.485 176.870 -0.066 0.000 0.998 38 L CA -2.216 52.429 54.840 -0.325 0.000 0.817 38 L CB 2.278 43.834 42.059 -0.838 0.000 1.338 38 L HN 0.486 nan 8.230 nan 0.000 0.414 39 P HA 0.552 nan 4.420 nan 0.000 0.276 39 P C -0.266 177.187 177.300 0.256 0.000 1.244 39 P CA 0.051 63.230 63.100 0.132 0.000 0.801 39 P CB 1.127 32.869 31.700 0.070 0.000 1.006 40 G N 0.387 109.332 108.800 0.241 0.000 2.612 40 G HA2 -0.102 3.859 3.960 0.003 0.000 0.686 40 G HA3 -0.102 3.859 3.960 0.003 0.000 0.686 40 G C -0.966 174.073 174.900 0.231 0.000 1.274 40 G CA -1.032 44.203 45.100 0.226 0.000 0.849 40 G HN 0.576 nan 8.290 nan 0.000 0.595 41 R N -0.297 120.255 120.500 0.087 0.000 2.615 41 R HA 0.626 4.967 4.340 0.003 0.000 0.270 41 R C 0.417 176.652 176.300 -0.108 0.000 1.081 41 R CA 0.248 56.312 56.100 -0.061 0.000 1.154 41 R CB 0.723 30.951 30.300 -0.120 0.000 1.063 41 R HN 0.729 nan 8.270 nan 0.000 0.519 42 W N 0.218 121.333 121.300 -0.309 0.000 3.031 42 W HA 0.551 5.213 4.660 0.003 0.000 0.337 42 W C -1.375 174.993 176.519 -0.253 0.000 1.187 42 W CA -1.044 56.014 57.345 -0.478 0.000 1.166 42 W CB 0.804 29.709 29.460 -0.925 0.000 1.437 42 W HN 0.304 nan 8.180 nan 0.000 0.551 43 K N 1.471 121.946 120.400 0.125 0.000 2.259 43 K HA 0.504 4.826 4.320 0.003 0.000 0.249 43 K C -2.595 174.177 176.600 0.286 0.000 0.942 43 K CA -1.716 54.620 56.287 0.081 0.000 0.816 43 K CB 2.521 35.028 32.500 0.012 0.000 1.155 43 K HN -0.039 nan 8.250 nan 0.000 0.428 44 P HA 0.204 nan 4.420 nan 0.000 0.278 44 P C -1.272 176.108 177.300 0.133 0.000 1.238 44 P CA -0.394 62.855 63.100 0.248 0.000 0.794 44 P CB 0.795 32.619 31.700 0.205 0.000 0.955 45 K N 1.810 122.278 120.400 0.114 0.000 2.556 45 K HA 0.674 4.996 4.320 0.003 0.000 0.274 45 K C -1.687 174.971 176.600 0.097 0.000 0.966 45 K CA -0.891 55.451 56.287 0.091 0.000 0.865 45 K CB 1.520 34.072 32.500 0.087 0.000 1.444 45 K HN 0.253 nan 8.250 nan 0.000 0.433 46 M N 4.482 124.151 119.600 0.115 0.000 2.190 46 M HA 0.486 4.968 4.480 0.003 0.000 0.312 46 M C -1.146 175.316 176.300 0.270 0.000 0.990 46 M CA -0.729 54.679 55.300 0.180 0.000 0.927 46 M CB 1.239 33.920 32.600 0.135 0.000 1.571 46 M HN 0.503 nan 8.290 nan 0.000 0.427 47 I N 1.032 121.743 120.570 0.236 0.000 2.530 47 I HA 1.026 5.198 4.170 0.003 0.000 0.297 47 I C -0.142 175.889 176.117 -0.144 0.000 1.011 47 I CA -0.831 60.534 61.300 0.108 0.000 1.107 47 I CB 2.101 40.115 38.000 0.022 0.000 1.285 47 I HN 0.681 nan 8.210 nan 0.000 0.436 48 G N 2.422 110.880 108.800 -0.570 0.000 2.448 48 G HA2 0.775 4.737 3.960 0.003 0.000 0.324 48 G HA3 0.775 4.737 3.960 0.003 0.000 0.324 48 G C -0.650 173.912 174.900 -0.565 0.000 1.203 48 G CA -0.547 43.824 45.100 -1.216 0.000 0.954 48 G HN 1.100 nan 8.290 nan 0.000 0.480 49 G N -0.216 108.322 108.800 -0.437 0.000 2.871 49 G HA2 0.455 4.417 3.960 0.003 0.000 0.282 49 G HA3 0.455 4.417 3.960 0.003 0.000 0.282 49 G C -0.909 173.888 174.900 -0.173 0.000 1.212 49 G CA -0.777 44.183 45.100 -0.232 0.000 0.812 49 G HN 0.538 nan 8.290 nan 0.000 0.547 50 I N 1.939 122.445 120.570 -0.106 0.000 2.517 50 I HA 0.364 4.536 4.170 0.003 0.000 0.285 50 I C 1.547 177.627 176.117 -0.061 0.000 1.106 50 I CA 1.884 63.142 61.300 -0.070 0.000 1.402 50 I CB 0.007 37.977 38.000 -0.050 0.000 1.399 50 I HN 1.283 nan 8.210 nan 0.000 0.535 51 G N 4.340 113.114 108.800 -0.044 0.000 2.259 51 G HA2 -0.015 3.947 3.960 0.003 0.000 0.217 51 G HA3 -0.015 3.947 3.960 0.003 0.000 0.217 51 G C 0.482 175.379 174.900 -0.004 0.000 1.001 51 G CA 0.033 45.120 45.100 -0.021 0.000 0.627 51 G HN 1.471 nan 8.290 nan 0.000 0.501 52 G N -1.259 107.519 108.800 -0.036 0.000 2.315 52 G HA2 0.466 4.428 3.960 0.003 0.000 0.296 52 G HA3 0.466 4.428 3.960 0.003 0.000 0.296 52 G C -0.790 174.080 174.900 -0.049 0.000 1.289 52 G CA -0.185 44.940 45.100 0.042 0.000 0.996 52 G HN 0.979 nan 8.290 nan 0.000 0.487 53 F N 0.501 120.452 119.950 0.003 0.000 2.440 53 F HA 0.834 5.361 4.527 -0.000 0.000 0.328 53 F C 1.075 176.877 175.800 0.003 0.000 1.070 53 F CA -0.365 57.637 58.000 0.004 0.000 1.011 53 F CB 1.722 40.726 39.000 0.006 0.000 1.226 53 F HN 0.616 nan 8.300 nan 0.000 0.491 54 I N -0.929 119.749 120.570 0.181 0.000 2.865 54 I HA 0.555 4.727 4.170 0.003 0.000 0.302 54 I C -1.234 174.947 176.117 0.106 0.000 1.140 54 I CA -1.181 60.181 61.300 0.104 0.000 1.021 54 I CB 2.273 40.299 38.000 0.043 0.000 1.233 54 I HN 0.439 nan 8.210 nan 0.000 0.427 55 K N 3.900 124.343 120.400 0.072 0.000 2.156 55 K HA 0.730 5.052 4.320 0.003 0.000 0.271 55 K C -0.808 175.810 176.600 0.030 0.000 0.995 55 K CA -0.595 55.729 56.287 0.062 0.000 0.890 55 K CB 1.638 34.170 32.500 0.053 0.000 1.073 55 K HN 0.687 nan 8.250 nan 0.000 0.454 56 V N 0.479 120.411 119.914 0.031 0.000 3.167 56 V HA 0.641 4.763 4.120 0.003 0.000 0.310 56 V C -1.122 174.961 176.094 -0.018 0.000 1.207 56 V CA -1.262 61.036 62.300 -0.003 0.000 1.059 56 V CB 1.829 33.663 31.823 0.019 0.000 1.079 56 V HN 0.779 nan 8.190 nan 0.000 0.446 57 R N 1.344 121.795 120.500 -0.082 0.000 2.393 57 R HA 0.513 4.854 4.340 0.003 0.000 0.310 57 R C -0.777 175.541 176.300 0.030 0.000 0.968 57 R CA -0.492 55.525 56.100 -0.139 0.000 0.867 57 R CB 1.948 31.860 30.300 -0.648 0.000 1.124 57 R HN 0.893 nan 8.270 nan 0.000 0.450 58 Q N 3.167 123.011 119.800 0.073 0.000 2.278 58 Q HA 0.230 4.572 4.340 0.003 0.000 0.257 58 Q C -1.472 174.548 176.000 0.034 0.000 0.928 58 Q CA -0.435 55.428 55.803 0.100 0.000 0.932 58 Q CB 0.815 29.608 28.738 0.091 0.000 1.221 58 Q HN 0.515 nan 8.270 nan 0.000 0.434 59 Y N 2.232 122.594 120.300 0.103 0.000 2.364 59 Y HA 0.329 4.881 4.550 0.003 0.000 0.340 59 Y C -0.387 175.555 175.900 0.070 0.000 0.975 59 Y CA -0.821 57.342 58.100 0.105 0.000 1.089 59 Y CB 1.714 40.221 38.460 0.079 0.000 1.192 59 Y HN 0.616 nan 8.280 nan 0.000 0.454 60 D N 2.162 122.679 120.400 0.196 0.000 2.326 60 D HA 0.217 4.858 4.640 0.003 0.000 0.251 60 D C -0.376 175.993 176.300 0.114 0.000 1.023 60 D CA -0.237 53.837 54.000 0.124 0.000 0.966 60 D CB 1.021 41.869 40.800 0.080 0.000 1.156 60 D HN 0.479 nan 8.370 nan 0.000 0.494 61 Q N -0.164 119.684 119.800 0.079 0.000 2.468 61 Q HA -0.166 4.176 4.340 0.003 0.000 0.289 61 Q C -0.517 175.520 176.000 0.061 0.000 1.299 61 Q CA 0.636 56.476 55.803 0.062 0.000 0.838 61 Q CB -1.439 27.333 28.738 0.057 0.000 1.195 61 Q HN 0.405 nan 8.270 nan 0.000 0.456 62 I N 1.026 121.632 120.570 0.060 0.000 2.385 62 I HA 0.318 4.490 4.170 0.003 0.000 0.294 62 I C 0.618 176.749 176.117 0.024 0.000 0.988 62 I CA -1.074 60.249 61.300 0.038 0.000 1.265 62 I CB 1.221 39.238 38.000 0.027 0.000 1.388 62 I HN 0.191 nan 8.210 nan 0.000 0.480 63 L N 8.081 129.312 121.223 0.014 0.000 2.307 63 L HA 0.613 4.955 4.340 0.003 0.000 0.282 63 L C -0.579 176.295 176.870 0.006 0.000 1.051 63 L CA 0.194 55.042 54.840 0.013 0.000 0.804 63 L CB 0.752 42.819 42.059 0.012 0.000 1.197 63 L HN 0.399 nan 8.230 nan 0.000 0.431 64 I N 3.491 124.067 120.570 0.011 0.000 2.802 64 I HA 0.372 4.544 4.170 0.003 0.000 0.298 64 I C -0.902 175.227 176.117 0.019 0.000 1.176 64 I CA -0.705 60.600 61.300 0.008 0.000 1.025 64 I CB 2.399 40.402 38.000 0.005 0.000 1.243 64 I HN 0.557 nan 8.210 nan 0.000 0.424 65 E N 5.750 125.961 120.200 0.020 0.000 2.158 65 E HA 0.576 4.928 4.350 0.003 0.000 0.271 65 E C -1.153 175.471 176.600 0.040 0.000 0.911 65 E CA -0.535 55.886 56.400 0.035 0.000 0.767 65 E CB 2.607 32.322 29.700 0.025 0.000 1.120 65 E HN 0.378 nan 8.360 nan 0.000 0.405 66 I N 2.407 123.016 120.570 0.065 0.000 2.420 66 I HA 0.164 4.336 4.170 0.003 0.000 0.282 66 I C -0.260 175.921 176.117 0.107 0.000 1.019 66 I CA -0.808 60.524 61.300 0.054 0.000 1.130 66 I CB 1.141 39.152 38.000 0.018 0.000 1.262 66 I HN 0.714 nan 8.210 nan 0.000 0.454 67 C N 5.124 124.479 119.300 0.091 0.000 4.167 67 C HA -0.153 4.309 4.460 0.003 0.000 0.302 67 C C 1.657 176.769 174.990 0.203 0.000 1.384 67 C CA 0.675 59.768 59.018 0.124 0.000 2.041 67 C CB -2.468 25.339 27.740 0.111 0.000 1.303 67 C HN 1.297 nan 8.230 nan 0.000 0.718 68 G N -1.310 107.556 108.800 0.110 0.000 2.299 68 G HA2 -0.243 3.719 3.960 0.003 0.000 0.237 68 G HA3 -0.243 3.719 3.960 0.003 0.000 0.237 68 G C -0.253 174.621 174.900 -0.044 0.000 1.027 68 G CA 0.624 45.731 45.100 0.011 0.000 0.619 68 G HN 0.874 nan 8.290 nan 0.000 0.513 69 H N 1.636 120.707 119.070 0.001 0.000 2.525 69 H HA 0.623 5.181 4.556 0.003 0.000 0.339 69 H C 0.481 175.810 175.328 0.001 0.000 1.109 69 H CA -0.072 55.977 56.048 0.001 0.000 1.352 69 H CB 0.890 30.653 29.762 0.002 0.000 1.461 69 H HN 0.129 nan 8.280 nan 0.000 0.533 70 K N 1.665 122.126 120.400 0.102 0.000 2.143 70 K HA 0.770 5.092 4.320 0.003 0.000 0.272 70 K C -0.495 176.143 176.600 0.062 0.000 1.001 70 K CA -0.718 55.605 56.287 0.060 0.000 0.915 70 K CB 2.143 34.661 32.500 0.030 0.000 1.047 70 K HN 0.712 nan 8.250 nan 0.000 0.458 71 A N 2.957 125.803 122.820 0.044 0.000 2.572 71 A HA 0.732 5.054 4.320 0.003 0.000 0.295 71 A C -1.049 176.551 177.584 0.026 0.000 1.072 71 A CA -0.807 51.250 52.037 0.035 0.000 0.691 71 A CB 1.136 20.154 19.000 0.030 0.000 1.291 71 A HN 0.638 nan 8.150 nan 0.000 0.404 72 I N 0.886 121.471 120.570 0.025 0.000 2.545 72 I HA 0.764 4.936 4.170 0.003 0.000 0.292 72 I C 0.519 176.652 176.117 0.027 0.000 1.040 72 I CA -0.372 60.943 61.300 0.025 0.000 1.068 72 I CB 2.398 40.413 38.000 0.025 0.000 1.251 72 I HN 1.035 nan 8.210 nan 0.000 0.424 73 G N 2.785 111.604 108.800 0.032 0.000 2.342 73 G HA2 0.289 4.251 3.960 0.003 0.000 0.297 73 G HA3 0.289 4.251 3.960 0.003 0.000 0.297 73 G C -1.361 173.569 174.900 0.049 0.000 1.313 73 G CA -0.579 44.543 45.100 0.036 0.000 0.830 73 G HN 0.368 nan 8.290 nan 0.000 0.506 74 T N 0.159 114.744 114.554 0.053 0.000 2.884 74 T HA 0.523 4.875 4.350 0.003 0.000 0.298 74 T C -0.158 174.585 174.700 0.071 0.000 0.998 74 T CA 0.063 62.206 62.100 0.073 0.000 1.124 74 T CB 1.238 70.145 68.868 0.066 0.000 0.931 74 T HN 0.601 nan 8.240 nan 0.000 0.531 75 V N 4.850 124.825 119.914 0.101 0.000 2.638 75 V HA 0.478 4.600 4.120 0.003 0.000 0.306 75 V C -0.362 175.810 176.094 0.131 0.000 1.052 75 V CA -0.889 61.460 62.300 0.082 0.000 0.885 75 V CB 1.816 33.663 31.823 0.041 0.000 0.999 75 V HN 0.697 nan 8.190 nan 0.000 0.424 76 L N 4.595 125.872 121.223 0.089 0.000 2.325 76 L HA 0.767 5.109 4.340 0.003 0.000 0.278 76 L C -0.767 176.141 176.870 0.063 0.000 1.023 76 L CA -0.894 54.004 54.840 0.097 0.000 0.811 76 L CB 1.977 44.072 42.059 0.061 0.000 1.249 76 L HN 0.324 nan 8.230 nan 0.000 0.431 77 V N 1.356 121.312 119.914 0.068 0.000 2.588 77 V HA 0.942 5.064 4.120 0.003 0.000 0.304 77 V C 0.249 176.328 176.094 -0.024 0.000 1.042 77 V CA -0.241 62.064 62.300 0.008 0.000 0.877 77 V CB 1.460 33.283 31.823 0.000 0.000 0.996 77 V HN 1.009 nan 8.190 nan 0.000 0.425 78 G N 4.551 113.332 108.800 -0.031 0.000 2.427 78 G HA2 0.478 4.439 3.960 0.003 0.000 0.306 78 G HA3 0.478 4.439 3.960 0.003 0.000 0.306 78 G C -3.091 171.792 174.900 -0.028 0.000 1.280 78 G CA -0.502 44.577 45.100 -0.035 0.000 0.837 78 G HN 0.407 nan 8.290 nan 0.000 0.482 79 P HA 0.182 nan 4.420 nan 0.000 0.225 79 P C 0.159 177.451 177.300 -0.014 0.000 1.768 79 P CA 0.345 63.434 63.100 -0.017 0.000 0.943 79 P CB -0.113 31.580 31.700 -0.011 0.000 1.936 80 T N 1.277 115.820 114.554 -0.017 0.000 2.909 80 T HA 0.320 4.672 4.350 0.003 0.000 0.289 80 T C -1.313 173.377 174.700 -0.017 0.000 1.005 80 T CA -1.738 60.352 62.100 -0.018 0.000 1.084 80 T CB 0.687 69.543 68.868 -0.019 0.000 0.975 80 T HN -0.020 nan 8.240 nan 0.000 0.509 81 P HA 0.134 nan 4.420 nan 0.000 0.221 81 P C -0.174 177.117 177.300 -0.015 0.000 1.150 81 P CA 0.327 63.418 63.100 -0.015 0.000 0.800 81 P CB 0.239 31.930 31.700 -0.015 0.000 0.787 82 V N -0.987 118.917 119.914 -0.016 0.000 3.120 82 V HA 0.339 4.461 4.120 0.003 0.000 0.303 82 V C -1.549 174.534 176.094 -0.017 0.000 1.238 82 V CA -1.170 61.120 62.300 -0.016 0.000 1.008 82 V CB 2.226 34.041 31.823 -0.014 0.000 1.064 82 V HN -0.214 nan 8.190 nan 0.000 0.434 83 N N 4.607 123.297 118.700 -0.016 0.000 2.497 83 N HA 0.427 5.169 4.740 0.003 0.000 0.268 83 N C -0.771 174.730 175.510 -0.016 0.000 1.171 83 N CA 0.342 53.382 53.050 -0.017 0.000 0.948 83 N CB 0.975 39.452 38.487 -0.017 0.000 1.069 83 N HN 0.586 nan 8.380 nan 0.000 0.460 84 I N 3.118 123.679 120.570 -0.016 0.000 2.447 84 I HA 0.287 4.458 4.170 0.003 0.000 0.287 84 I C -0.318 175.791 176.117 -0.013 0.000 1.023 84 I CA -0.764 60.527 61.300 -0.015 0.000 1.083 84 I CB 1.761 39.751 38.000 -0.018 0.000 1.245 84 I HN 0.153 nan 8.210 nan 0.000 0.434 85 I N 5.408 125.970 120.570 -0.013 0.000 2.304 85 I HA 0.362 4.534 4.170 0.003 0.000 0.291 85 I C 0.870 176.980 176.117 -0.012 0.000 1.018 85 I CA 0.089 61.382 61.300 -0.011 0.000 1.260 85 I CB 0.690 38.682 38.000 -0.013 0.000 1.390 85 I HN 0.616 nan 8.210 nan 0.000 0.475 86 G N 5.678 114.473 108.800 -0.008 0.000 2.557 86 G HA2 0.379 4.341 3.960 0.003 0.000 0.302 86 G HA3 0.379 4.341 3.960 0.003 0.000 0.302 86 G C 0.910 175.806 174.900 -0.007 0.000 1.311 86 G CA -0.547 44.548 45.100 -0.009 0.000 1.030 86 G HN 0.573 nan 8.290 nan 0.000 0.509 87 R N 0.145 120.641 120.500 -0.006 0.000 2.139 87 R HA -0.164 4.178 4.340 0.003 0.000 0.243 87 R C 2.379 178.679 176.300 -0.001 0.000 1.145 87 R CA 1.598 57.695 56.100 -0.005 0.000 0.976 87 R CB -0.194 30.104 30.300 -0.003 0.000 0.866 87 R HN 0.719 nan 8.270 nan 0.000 0.449 88 N N 1.058 119.760 118.700 0.004 0.000 2.272 88 N HA -0.188 4.554 4.740 0.003 0.000 0.185 88 N C 1.488 177.002 175.510 0.008 0.000 1.014 88 N CA 1.417 54.472 53.050 0.009 0.000 0.870 88 N CB -0.156 38.340 38.487 0.015 0.000 0.975 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 L N -0.305 120.920 121.223 0.003 0.000 2.537 89 L HA 0.235 4.577 4.340 0.003 0.000 0.224 89 L C 2.348 179.213 176.870 -0.009 0.000 1.065 89 L CA -0.022 54.819 54.840 0.002 0.000 0.860 89 L CB -0.071 41.990 42.059 0.003 0.000 1.086 89 L HN -0.026 nan 8.230 nan 0.000 0.482 90 L N 0.262 121.476 121.223 -0.014 0.000 2.131 90 L HA -0.178 4.164 4.340 0.003 0.000 0.210 90 L C 2.793 179.648 176.870 -0.025 0.000 1.092 90 L CA 1.903 56.728 54.840 -0.026 0.000 0.759 90 L CB -0.972 41.073 42.059 -0.024 0.000 0.903 90 L HN 0.445 nan 8.230 nan 0.000 0.435 91 T N -3.643 110.903 114.554 -0.013 0.000 2.788 91 T HA -0.192 4.160 4.350 0.003 0.000 0.268 91 T C 1.831 176.526 174.700 -0.007 0.000 1.044 91 T CA 0.722 62.816 62.100 -0.009 0.000 1.139 91 T CB -0.237 68.630 68.868 -0.002 0.000 0.867 91 T HN 0.233 nan 8.240 nan 0.000 0.454 92 Q N 1.444 121.243 119.800 -0.003 0.000 2.226 92 Q HA 0.069 4.411 4.340 0.003 0.000 0.204 92 Q C 2.373 178.377 176.000 0.007 0.000 0.975 92 Q CA 1.117 56.924 55.803 0.007 0.000 0.866 92 Q CB -0.517 28.230 28.738 0.014 0.000 0.915 92 Q HN 0.907 nan 8.270 nan 0.000 0.440 93 I N -4.292 116.265 120.570 -0.022 0.000 3.875 93 I HA 0.383 4.555 4.170 0.003 0.000 0.329 93 I C 0.796 176.862 176.117 -0.084 0.000 1.295 93 I CA 0.475 61.738 61.300 -0.062 0.000 1.129 93 I CB -0.071 37.830 38.000 -0.165 0.000 1.008 93 I HN 0.097 nan 8.210 nan 0.000 0.413 94 G N 1.537 110.312 108.800 -0.042 0.000 2.160 94 G HA2 -0.303 3.659 3.960 0.003 0.000 0.244 94 G HA3 -0.303 3.659 3.960 0.003 0.000 0.244 94 G C 0.211 175.082 174.900 -0.048 0.000 1.022 94 G CA 0.093 45.173 45.100 -0.033 0.000 0.741 94 G HN 0.602 nan 8.290 nan 0.000 0.508 95 C N 1.833 121.099 119.300 -0.057 0.000 2.593 95 C HA 0.803 5.265 4.460 0.003 0.000 0.409 95 C C 1.163 176.135 174.990 -0.029 0.000 1.304 95 C CA 0.844 59.831 59.018 -0.053 0.000 2.007 95 C CB -0.293 27.412 27.740 -0.058 0.000 2.614 95 C HN 1.170 nan 8.230 nan 0.000 0.585 96 T N 4.578 119.118 114.554 -0.023 0.000 2.896 96 T HA 0.574 4.926 4.350 0.003 0.000 0.297 96 T C -0.956 173.745 174.700 0.002 0.000 1.108 96 T CA -0.803 61.291 62.100 -0.010 0.000 1.004 96 T CB 0.991 69.852 68.868 -0.013 0.000 1.159 96 T HN 0.619 nan 8.240 nan 0.000 0.499 97 L N 2.104 123.341 121.223 0.023 0.000 2.295 97 L HA 0.585 4.927 4.340 0.003 0.000 0.285 97 L C -0.668 176.251 176.870 0.081 0.000 1.035 97 L CA -0.792 54.085 54.840 0.061 0.000 0.806 97 L CB 1.151 43.266 42.059 0.094 0.000 1.214 97 L HN 0.753 nan 8.230 nan 0.000 0.426 98 N N 3.536 122.296 118.700 0.099 0.000 2.225 98 N HA 0.769 5.511 4.740 0.003 0.000 0.298 98 N C -1.140 174.476 175.510 0.175 0.000 1.076 98 N CA -0.477 52.602 53.050 0.049 0.000 0.792 98 N CB 2.167 40.649 38.487 -0.009 0.000 1.498 98 N HN 0.396 nan 8.380 nan 0.000 0.474 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574