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 3gga_1_D 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 0.011 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.372 120.185 119.800 0.022 0.000 2.256 2 Q HA 0.662 5.002 4.340 0.000 0.000 0.254 2 Q C -0.939 175.082 176.000 0.036 0.000 0.916 2 Q CA -0.462 55.357 55.803 0.027 0.000 0.932 2 Q CB 0.601 29.359 28.738 0.034 0.000 1.207 2 Q HN 0.302 nan 8.270 nan 0.000 0.426 3 I N 3.705 124.298 120.570 0.038 0.000 2.439 3 I HA 0.232 4.402 4.170 0.000 0.000 0.285 3 I C 0.151 176.308 176.117 0.065 0.000 1.021 3 I CA -0.653 60.675 61.300 0.048 0.000 1.091 3 I CB 2.004 40.023 38.000 0.031 0.000 1.242 3 I HN 0.679 nan 8.210 nan 0.000 0.439 4 T N 3.410 118.027 114.554 0.106 0.000 2.816 4 T HA 0.460 4.810 4.350 0.000 0.000 0.282 4 T C 0.634 175.404 174.700 0.116 0.000 0.993 4 T CA -0.564 61.627 62.100 0.152 0.000 0.994 4 T CB 1.345 70.414 68.868 0.335 0.000 1.025 4 T HN 0.466 nan 8.240 nan 0.000 0.529 5 L N -0.920 120.326 121.223 0.039 0.000 2.808 5 L HA 0.302 4.642 4.340 0.000 0.000 0.246 5 L C 1.458 178.296 176.870 -0.052 0.000 1.153 5 L CA -0.496 54.323 54.840 -0.036 0.000 0.956 5 L CB -0.194 41.800 42.059 -0.109 0.000 1.270 5 L HN 0.735 nan 8.230 nan 0.000 0.528 6 W N 1.119 122.415 121.300 -0.007 0.000 2.321 6 W HA -0.157 4.503 4.660 0.000 0.000 0.306 6 W C 1.385 177.899 176.519 -0.008 0.000 1.217 6 W CA 0.986 58.327 57.345 -0.007 0.000 1.257 6 W CB -0.089 29.368 29.460 -0.005 0.000 1.145 6 W HN 0.202 nan 8.180 nan 0.000 0.509 7 Q N -0.869 119.061 119.800 0.217 0.000 2.378 7 Q HA 0.371 4.711 4.340 0.000 0.000 0.276 7 Q C -0.201 175.839 176.000 0.066 0.000 1.083 7 Q CA -1.189 54.683 55.803 0.115 0.000 0.856 7 Q CB 1.364 30.161 28.738 0.098 0.000 1.383 7 Q HN -0.175 nan 8.270 nan 0.000 0.458 8 R N 2.207 122.730 120.500 0.040 0.000 2.494 8 R HA -0.028 4.312 4.340 0.000 0.000 0.291 8 R C -1.914 174.401 176.300 0.025 0.000 0.953 8 R CA -0.495 55.618 56.100 0.021 0.000 1.098 8 R CB -0.121 30.187 30.300 0.014 0.000 0.911 8 R HN 0.296 nan 8.270 nan 0.000 0.407 9 P HA 0.009 nan 4.420 nan 0.000 0.235 9 P C -0.641 176.666 177.300 0.013 0.000 1.765 9 P CA 0.327 63.438 63.100 0.018 0.000 1.034 9 P CB 0.012 31.717 31.700 0.009 0.000 1.984 10 L N 2.192 123.424 121.223 0.015 0.000 2.326 10 L HA 0.435 4.775 4.340 0.000 0.000 0.278 10 L C 0.903 177.781 176.870 0.012 0.000 1.092 10 L CA -0.692 54.155 54.840 0.011 0.000 0.810 10 L CB 1.394 43.459 42.059 0.011 0.000 1.153 10 L HN 0.079 nan 8.230 nan 0.000 0.439 11 V N -0.824 119.095 119.914 0.010 0.000 3.160 11 V HA 0.596 4.716 4.120 0.000 0.000 0.310 11 V C -0.172 175.928 176.094 0.010 0.000 1.181 11 V CA -0.728 61.579 62.300 0.012 0.000 1.047 11 V CB 1.872 33.703 31.823 0.014 0.000 1.068 11 V HN 0.619 nan 8.190 nan 0.000 0.441 12 T N 3.573 118.134 114.554 0.012 0.000 2.817 12 T HA 0.699 5.049 4.350 0.000 0.000 0.293 12 T C -0.077 174.629 174.700 0.011 0.000 0.964 12 T CA 0.108 62.214 62.100 0.009 0.000 1.085 12 T CB 0.431 69.305 68.868 0.009 0.000 0.921 12 T HN 0.894 nan 8.240 nan 0.000 0.502 13 I N -0.108 120.466 120.570 0.006 0.000 2.693 13 I HA 0.712 4.882 4.170 0.000 0.000 0.303 13 I C -0.448 175.669 176.117 0.000 0.000 1.025 13 I CA -1.202 60.101 61.300 0.006 0.000 1.086 13 I CB 1.961 39.962 38.000 0.002 0.000 1.268 13 I HN 0.307 nan 8.210 nan 0.000 0.440 14 K N 5.698 126.099 120.400 0.001 0.000 2.367 14 K HA 0.659 4.979 4.320 0.000 0.000 0.263 14 K C -1.641 174.953 176.600 -0.010 0.000 1.000 14 K CA -0.596 55.688 56.287 -0.005 0.000 0.891 14 K CB 1.473 33.971 32.500 -0.002 0.000 1.117 14 K HN 0.808 nan 8.250 nan 0.000 0.443 15 I N 2.629 123.188 120.570 -0.019 0.000 2.569 15 I HA 0.334 4.504 4.170 0.000 0.000 0.290 15 I C 0.432 176.526 176.117 -0.039 0.000 1.088 15 I CA -0.034 61.248 61.300 -0.029 0.000 1.047 15 I CB 1.728 39.705 38.000 -0.037 0.000 1.237 15 I HN 0.868 nan 8.210 nan 0.000 0.421 16 G N 4.684 113.459 108.800 -0.041 0.000 2.321 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.287 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.287 16 G C 0.992 175.872 174.900 -0.033 0.000 1.018 16 G CA 0.561 45.634 45.100 -0.045 0.000 0.855 16 G HN 2.037 nan 8.290 nan 0.000 0.507 17 G N -2.271 106.515 108.800 -0.024 0.000 2.136 17 G HA2 -0.161 3.799 3.960 0.000 0.000 0.242 17 G HA3 -0.161 3.799 3.960 0.000 0.000 0.242 17 G C 0.033 174.922 174.900 -0.018 0.000 0.989 17 G CA 0.989 46.078 45.100 -0.018 0.000 0.682 17 G HN 1.298 nan 8.290 nan 0.000 0.522 18 Q N -0.717 119.070 119.800 -0.021 0.000 2.375 18 Q HA 0.706 5.046 4.340 0.000 0.000 0.271 18 Q C 0.042 176.032 176.000 -0.017 0.000 1.074 18 Q CA -0.870 54.921 55.803 -0.020 0.000 0.808 18 Q CB 2.194 30.916 28.738 -0.026 0.000 1.327 18 Q HN 0.275 nan 8.270 nan 0.000 0.441 19 L N 2.472 123.687 121.223 -0.013 0.000 2.305 19 L HA 0.468 4.808 4.340 0.000 0.000 0.281 19 L C -0.201 176.663 176.870 -0.011 0.000 1.085 19 L CA 0.022 54.857 54.840 -0.009 0.000 0.813 19 L CB 0.495 42.550 42.059 -0.006 0.000 1.157 19 L HN 0.482 nan 8.230 nan 0.000 0.436 20 K N 2.353 122.748 120.400 -0.010 0.000 2.512 20 K HA 0.421 4.741 4.320 0.000 0.000 0.263 20 K C -1.268 175.329 176.600 -0.006 0.000 0.966 20 K CA -0.888 55.392 56.287 -0.011 0.000 0.851 20 K CB 2.696 35.186 32.500 -0.016 0.000 1.395 20 K HN 0.415 nan 8.250 nan 0.000 0.440 21 E N 0.692 120.889 120.200 -0.006 0.000 2.216 21 E HA 0.590 4.940 4.350 0.000 0.000 0.279 21 E C -1.540 175.057 176.600 -0.005 0.000 0.997 21 E CA -0.587 55.811 56.400 -0.003 0.000 0.817 21 E CB 1.494 31.193 29.700 -0.002 0.000 1.096 21 E HN 0.595 nan 8.360 nan 0.000 0.393 22 A N 3.730 126.548 122.820 -0.002 0.000 2.515 22 A HA 0.463 4.783 4.320 0.000 0.000 0.298 22 A C -1.724 175.859 177.584 -0.002 0.000 1.059 22 A CA -0.746 51.289 52.037 -0.004 0.000 0.698 22 A CB 1.199 20.196 19.000 -0.004 0.000 1.289 22 A HN 0.552 nan 8.150 nan 0.000 0.404 23 L N 2.541 123.761 121.223 -0.005 0.000 2.260 23 L HA 0.477 4.817 4.340 0.000 0.000 0.289 23 L C -0.573 176.294 176.870 -0.006 0.000 1.057 23 L CA -0.201 54.637 54.840 -0.004 0.000 0.811 23 L CB 0.447 42.501 42.059 -0.007 0.000 1.184 23 L HN 0.597 nan 8.230 nan 0.000 0.429 24 L N 5.107 126.328 121.223 -0.004 0.000 2.515 24 L HA 0.164 4.504 4.340 0.000 0.000 0.281 24 L C -0.363 176.502 176.870 -0.008 0.000 1.131 24 L CA 0.095 54.931 54.840 -0.006 0.000 0.905 24 L CB -0.174 41.882 42.059 -0.006 0.000 1.246 24 L HN 0.620 nan 8.230 nan 0.000 0.463 25 D N 1.664 122.058 120.400 -0.010 0.000 2.453 25 D HA 0.117 4.758 4.640 0.000 0.000 0.238 25 D C 1.263 177.556 176.300 -0.011 0.000 1.088 25 D CA -0.432 53.560 54.000 -0.013 0.000 0.854 25 D CB 1.418 42.209 40.800 -0.016 0.000 1.076 25 D HN 0.525 nan 8.370 nan 0.000 0.533 26 T N -0.032 114.516 114.554 -0.010 0.000 3.007 26 T HA -0.004 4.346 4.350 0.000 0.000 0.270 26 T C 1.741 176.436 174.700 -0.008 0.000 1.107 26 T CA 0.667 62.763 62.100 -0.006 0.000 1.118 26 T CB -0.038 68.830 68.868 0.000 0.000 0.889 26 T HN 0.324 nan 8.240 nan 0.000 0.506 27 G N 0.631 109.421 108.800 -0.015 0.000 2.920 27 G HA2 0.503 4.463 3.960 0.000 0.000 0.208 27 G HA3 0.503 4.463 3.960 0.000 0.000 0.208 27 G C 0.388 175.275 174.900 -0.022 0.000 1.159 27 G CA 0.038 45.127 45.100 -0.019 0.000 0.784 27 G HN 0.837 nan 8.290 nan 0.000 0.535 28 A N 0.129 122.938 122.820 -0.019 0.000 2.318 28 A HA 0.580 4.900 4.320 0.000 0.000 0.324 28 A C 0.472 178.048 177.584 -0.013 0.000 1.170 28 A CA -0.497 51.527 52.037 -0.022 0.000 0.810 28 A CB 1.159 20.146 19.000 -0.022 0.000 1.198 28 A HN 0.014 nan 8.150 nan 0.000 0.484 29 D N 0.602 120.994 120.400 -0.013 0.000 2.123 29 D HA -0.008 4.633 4.640 0.000 0.000 0.200 29 D C -0.042 176.260 176.300 0.003 0.000 0.976 29 D CA 1.506 55.505 54.000 -0.002 0.000 0.831 29 D CB 0.211 41.012 40.800 0.001 0.000 0.974 29 D HN 0.633 nan 8.370 nan 0.000 0.469 30 D N -0.385 120.015 120.400 -0.000 0.000 2.299 30 D HA 0.250 4.890 4.640 0.000 0.000 0.243 30 D C -0.305 175.998 176.300 0.005 0.000 0.982 30 D CA -0.265 53.741 54.000 0.009 0.000 0.924 30 D CB 1.599 42.407 40.800 0.014 0.000 1.238 30 D HN -0.224 nan 8.370 nan 0.000 0.484 31 T N 0.618 115.181 114.554 0.014 0.000 2.806 31 T HA 0.416 4.766 4.350 0.000 0.000 0.290 31 T C -0.083 174.625 174.700 0.013 0.000 0.966 31 T CA -0.451 61.655 62.100 0.011 0.000 1.060 31 T CB 0.809 69.687 68.868 0.016 0.000 0.927 31 T HN 0.059 nan 8.240 nan 0.000 0.485 32 V N 5.459 125.375 119.914 0.002 0.000 2.525 32 V HA 0.515 4.635 4.120 0.000 0.000 0.299 32 V C -0.407 175.683 176.094 -0.008 0.000 1.034 32 V CA -0.896 61.404 62.300 0.000 0.000 0.863 32 V CB 1.356 33.173 31.823 -0.009 0.000 0.999 32 V HN 0.717 nan 8.190 nan 0.000 0.423 33 L N 2.506 123.723 121.223 -0.010 0.000 2.333 33 L HA 0.619 4.959 4.340 0.000 0.000 0.269 33 L C 0.489 177.343 176.870 -0.027 0.000 1.010 33 L CA -0.789 54.039 54.840 -0.022 0.000 0.818 33 L CB 2.031 44.071 42.059 -0.032 0.000 1.306 33 L HN 0.569 nan 8.230 nan 0.000 0.430 34 E N 0.692 120.875 120.200 -0.029 0.000 2.438 34 E HA -0.057 4.293 4.350 0.000 0.000 0.261 34 E C -0.395 176.180 176.600 -0.042 0.000 1.103 34 E CA -0.114 56.267 56.400 -0.031 0.000 0.959 34 E CB 0.548 30.232 29.700 -0.027 0.000 0.958 34 E HN 0.370 nan 8.360 nan 0.000 0.447 35 E N 1.881 122.056 120.200 -0.042 0.000 2.820 35 E HA -0.085 4.266 4.350 0.000 0.000 0.251 35 E C -0.508 176.055 176.600 -0.061 0.000 0.944 35 E CA 0.994 57.362 56.400 -0.053 0.000 0.955 35 E CB -0.107 29.566 29.700 -0.044 0.000 0.904 35 E HN 0.391 nan 8.360 nan 0.000 0.513 36 M N 0.640 120.189 119.600 -0.084 0.000 2.833 36 M HA 0.587 5.067 4.480 0.000 0.000 0.270 36 M C -0.836 175.386 176.300 -0.130 0.000 1.209 36 M CA -0.761 54.483 55.300 -0.094 0.000 0.826 36 M CB 1.128 33.669 32.600 -0.098 0.000 1.657 36 M HN 0.262 nan 8.290 nan 0.000 0.492 37 S N 1.755 117.384 115.700 -0.118 0.000 2.499 37 S HA 0.798 5.268 4.470 0.000 0.000 0.279 37 S C -0.743 173.731 174.600 -0.210 0.000 1.219 37 S CA -0.597 57.524 58.200 -0.133 0.000 1.062 37 S CB 0.389 63.550 63.200 -0.065 0.000 0.978 37 S HN 0.582 nan 8.310 nan 0.000 0.489 38 L N 3.952 124.970 121.223 -0.342 0.000 2.381 38 L HA 0.558 4.898 4.340 0.000 0.000 0.268 38 L C -2.024 174.742 176.870 -0.172 0.000 0.997 38 L CA -1.911 52.676 54.840 -0.422 0.000 0.818 38 L CB 2.332 43.803 42.059 -0.980 0.000 1.310 38 L HN 0.515 nan 8.230 nan 0.000 0.416 39 P HA 0.384 nan 4.420 nan 0.000 0.274 39 P C 0.084 177.499 177.300 0.192 0.000 1.246 39 P CA 0.221 63.365 63.100 0.072 0.000 0.795 39 P CB 0.957 32.682 31.700 0.041 0.000 1.006 40 G N -0.061 108.858 108.800 0.198 0.000 2.660 40 G HA2 -0.159 3.801 3.960 0.000 0.000 0.215 40 G HA3 -0.159 3.801 3.960 0.000 0.000 0.215 40 G C -0.699 174.367 174.900 0.276 0.000 1.345 40 G CA -0.280 44.946 45.100 0.209 0.000 0.877 40 G HN 0.846 nan 8.290 nan 0.000 0.549 41 R N -0.407 120.198 120.500 0.175 0.000 2.596 41 R HA 0.765 5.105 4.340 0.000 0.000 0.267 41 R C -0.111 176.208 176.300 0.032 0.000 1.026 41 R CA -0.401 55.727 56.100 0.047 0.000 1.087 41 R CB 0.798 31.055 30.300 -0.071 0.000 1.132 41 R HN 1.050 nan 8.270 nan 0.000 0.531 42 W N 1.161 122.320 121.300 -0.235 0.000 3.217 42 W HA 0.460 5.120 4.660 0.000 0.000 0.323 42 W C -1.686 174.684 176.519 -0.249 0.000 1.216 42 W CA -0.984 56.102 57.345 -0.432 0.000 1.194 42 W CB 0.653 29.490 29.460 -1.039 0.000 1.397 42 W HN 0.386 nan 8.180 nan 0.000 0.537 43 K N 2.790 123.219 120.400 0.048 0.000 2.118 43 K HA 0.493 4.813 4.320 0.000 0.000 0.254 43 K C -2.239 174.513 176.600 0.253 0.000 0.961 43 K CA -1.660 54.650 56.287 0.039 0.000 0.876 43 K CB 1.929 34.434 32.500 0.009 0.000 1.077 43 K HN 0.057 nan 8.250 nan 0.000 0.440 44 P HA 0.120 nan 4.420 nan 0.000 0.274 44 P C -1.233 176.135 177.300 0.115 0.000 1.231 44 P CA -0.199 63.024 63.100 0.206 0.000 0.790 44 P CB 0.846 32.651 31.700 0.174 0.000 0.951 45 K N 1.782 122.243 120.400 0.101 0.000 2.546 45 K HA 0.457 4.777 4.320 0.000 0.000 0.264 45 K C -1.048 175.613 176.600 0.102 0.000 0.937 45 K CA -0.733 55.607 56.287 0.089 0.000 0.833 45 K CB 1.507 34.055 32.500 0.080 0.000 1.378 45 K HN 0.335 nan 8.250 nan 0.000 0.432 46 M N 5.028 124.707 119.600 0.131 0.000 2.300 46 M HA 0.450 4.930 4.480 0.000 0.000 0.348 46 M C -0.155 176.312 176.300 0.277 0.000 1.151 46 M CA -0.717 54.713 55.300 0.217 0.000 1.046 46 M CB 0.576 33.315 32.600 0.231 0.000 1.647 46 M HN 0.561 nan 8.290 nan 0.000 0.451 47 I N -0.540 120.151 120.570 0.202 0.000 2.647 47 I HA 0.940 5.110 4.170 0.000 0.000 0.295 47 I C -0.033 175.764 176.117 -0.532 0.000 1.078 47 I CA -0.853 60.425 61.300 -0.036 0.000 1.048 47 I CB 2.321 40.290 38.000 -0.052 0.000 1.239 47 I HN 0.632 nan 8.210 nan 0.000 0.421 48 G N 2.454 110.603 108.800 -1.085 0.000 2.379 48 G HA2 0.718 4.678 3.960 0.000 0.000 0.327 48 G HA3 0.718 4.678 3.960 0.000 0.000 0.327 48 G C -0.485 174.040 174.900 -0.624 0.000 1.145 48 G CA -0.536 43.605 45.100 -1.599 0.000 0.905 48 G HN 1.051 nan 8.290 nan 0.000 0.466 49 G N 0.173 108.725 108.800 -0.414 0.000 3.209 49 G HA2 0.424 4.384 3.960 0.000 0.000 0.236 49 G HA3 0.424 4.384 3.960 0.000 0.000 0.236 49 G C 0.474 175.290 174.900 -0.139 0.000 1.329 49 G CA -0.575 44.399 45.100 -0.210 0.000 1.015 49 G HN 0.470 nan 8.290 nan 0.000 0.571 50 I N 0.634 121.155 120.570 -0.083 0.000 2.756 50 I HA 0.105 4.275 4.170 0.000 0.000 0.262 50 I C 2.266 178.366 176.117 -0.029 0.000 1.225 50 I CA 1.540 62.811 61.300 -0.048 0.000 1.472 50 I CB 0.123 38.102 38.000 -0.037 0.000 1.094 50 I HN 0.456 nan 8.210 nan 0.000 0.454 51 G N -0.941 107.840 108.800 -0.032 0.000 3.277 51 G HA2 0.535 4.495 3.960 0.000 0.000 0.243 51 G HA3 0.535 4.495 3.960 0.000 0.000 0.243 51 G C 0.660 175.571 174.900 0.018 0.000 1.107 51 G CA 0.337 45.433 45.100 -0.006 0.000 0.771 51 G HN 0.686 nan 8.290 nan 0.000 0.544 52 G N -0.622 108.187 108.800 0.016 0.000 2.352 52 G HA2 0.072 4.032 3.960 0.000 0.000 0.324 52 G HA3 0.072 4.032 3.960 0.000 0.000 0.324 52 G C -1.034 173.896 174.900 0.049 0.000 1.249 52 G CA -1.071 44.097 45.100 0.113 0.000 1.053 52 G HN 0.194 nan 8.290 nan 0.000 0.492 53 F N 0.804 120.756 119.950 0.003 0.000 2.425 53 F HA 0.787 5.314 4.527 0.000 0.000 0.331 53 F C 1.158 176.960 175.800 0.005 0.000 1.085 53 F CA -0.264 57.739 58.000 0.005 0.000 1.028 53 F CB 1.632 40.636 39.000 0.006 0.000 1.177 53 F HN 0.621 nan 8.300 nan 0.000 0.487 54 I N -0.500 120.150 120.570 0.134 0.000 2.892 54 I HA 0.548 4.718 4.170 0.000 0.000 0.306 54 I C -1.038 175.142 176.117 0.106 0.000 1.078 54 I CA -1.113 60.241 61.300 0.090 0.000 1.032 54 I CB 2.138 40.155 38.000 0.028 0.000 1.229 54 I HN 0.399 nan 8.210 nan 0.000 0.435 55 K N 4.013 124.459 120.400 0.077 0.000 2.201 55 K HA 0.644 4.964 4.320 0.000 0.000 0.278 55 K C -0.915 175.709 176.600 0.040 0.000 1.027 55 K CA -0.525 55.804 56.287 0.070 0.000 0.909 55 K CB 1.601 34.138 32.500 0.062 0.000 1.062 55 K HN 0.684 nan 8.250 nan 0.000 0.465 56 V N 0.863 120.802 119.914 0.042 0.000 3.102 56 V HA 0.614 4.734 4.120 0.000 0.000 0.312 56 V C -0.831 175.266 176.094 0.005 0.000 1.135 56 V CA -1.301 61.007 62.300 0.013 0.000 1.022 56 V CB 1.751 33.587 31.823 0.022 0.000 1.056 56 V HN 0.740 nan 8.190 nan 0.000 0.436 57 R N 1.596 122.057 120.500 -0.065 0.000 2.312 57 R HA 0.471 4.811 4.340 0.000 0.000 0.311 57 R C -0.585 175.692 176.300 -0.038 0.000 1.004 57 R CA -0.408 55.604 56.100 -0.146 0.000 0.902 57 R CB 1.582 31.517 30.300 -0.608 0.000 1.073 57 R HN 0.892 nan 8.270 nan 0.000 0.457 58 Q N 3.472 123.270 119.800 -0.003 0.000 2.368 58 Q HA 0.190 4.530 4.340 0.000 0.000 0.256 58 Q C -1.472 174.506 176.000 -0.037 0.000 0.980 58 Q CA -0.521 55.307 55.803 0.041 0.000 0.887 58 Q CB 0.696 29.474 28.738 0.066 0.000 1.221 58 Q HN 0.510 nan 8.270 nan 0.000 0.458 59 Y N 2.717 123.087 120.300 0.117 0.000 2.342 59 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 59 Y C -0.100 175.848 175.900 0.081 0.000 0.965 59 Y CA -0.874 57.299 58.100 0.122 0.000 1.159 59 Y CB 1.104 39.617 38.460 0.089 0.000 1.157 59 Y HN 0.570 nan 8.280 nan 0.000 0.486 60 D N 2.776 123.287 120.400 0.185 0.000 2.313 60 D HA 0.103 4.743 4.640 0.000 0.000 0.247 60 D C -0.174 176.198 176.300 0.120 0.000 1.094 60 D CA -0.181 53.893 54.000 0.123 0.000 0.925 60 D CB 0.781 41.629 40.800 0.080 0.000 1.188 60 D HN 0.576 nan 8.370 nan 0.000 0.430 61 Q N -0.083 119.768 119.800 0.085 0.000 2.447 61 Q HA -0.174 4.167 4.340 0.000 0.000 0.348 61 Q C -0.604 175.438 176.000 0.070 0.000 1.421 61 Q CA 0.339 56.183 55.803 0.068 0.000 0.978 61 Q CB -0.875 27.898 28.738 0.057 0.000 1.191 61 Q HN 0.346 nan 8.270 nan 0.000 0.371 62 I N 1.246 121.857 120.570 0.068 0.000 2.392 62 I HA 0.257 4.428 4.170 0.000 0.000 0.295 62 I C 0.407 176.540 176.117 0.028 0.000 0.985 62 I CA -0.993 60.334 61.300 0.044 0.000 1.221 62 I CB 1.208 39.225 38.000 0.030 0.000 1.366 62 I HN 0.288 nan 8.210 nan 0.000 0.467 63 L N 7.888 129.121 121.223 0.017 0.000 2.410 63 L HA 0.417 4.757 4.340 0.000 0.000 0.273 63 L C -0.527 176.347 176.870 0.007 0.000 1.152 63 L CA 0.588 55.436 54.840 0.013 0.000 0.855 63 L CB 0.415 42.480 42.059 0.010 0.000 1.129 63 L HN 0.540 nan 8.230 nan 0.000 0.463 64 I N 3.795 124.372 120.570 0.012 0.000 2.607 64 I HA 0.337 4.507 4.170 0.000 0.000 0.290 64 I C -1.185 174.944 176.117 0.020 0.000 1.129 64 I CA -0.605 60.701 61.300 0.011 0.000 1.042 64 I CB 1.954 39.960 38.000 0.011 0.000 1.242 64 I HN 0.775 nan 8.210 nan 0.000 0.421 65 E N 8.104 128.314 120.200 0.017 0.000 2.055 65 E HA 0.451 4.801 4.350 0.000 0.000 0.274 65 E C -1.512 175.110 176.600 0.035 0.000 0.949 65 E CA -0.291 56.125 56.400 0.026 0.000 0.775 65 E CB 0.759 30.468 29.700 0.014 0.000 1.097 65 E HN 0.497 nan 8.360 nan 0.000 0.404 66 I N 4.920 125.525 120.570 0.059 0.000 2.330 66 I HA 0.205 4.376 4.170 0.000 0.000 0.286 66 I C -0.180 175.990 176.117 0.090 0.000 1.025 66 I CA -0.956 60.377 61.300 0.056 0.000 1.197 66 I CB 1.263 39.287 38.000 0.041 0.000 1.358 66 I HN 0.702 nan 8.210 nan 0.000 0.467 67 C N 6.155 125.497 119.300 0.070 0.000 3.899 67 C HA -0.172 4.289 4.460 0.000 0.000 0.297 67 C C 1.697 176.778 174.990 0.153 0.000 1.371 67 C CA 0.822 59.893 59.018 0.088 0.000 2.088 67 C CB -2.284 25.499 27.740 0.072 0.000 1.346 67 C HN 1.311 nan 8.230 nan 0.000 0.658 68 G N 0.299 109.153 108.800 0.090 0.000 2.212 68 G HA2 -0.273 3.687 3.960 0.000 0.000 0.266 68 G HA3 -0.273 3.687 3.960 0.000 0.000 0.266 68 G C -0.235 174.639 174.900 -0.043 0.000 0.978 68 G CA 0.900 46.017 45.100 0.028 0.000 0.632 68 G HN 1.005 nan 8.290 nan 0.000 0.537 69 H N 0.727 119.799 119.070 0.004 0.000 2.476 69 H HA 0.550 5.107 4.556 0.000 0.000 0.328 69 H C 0.270 175.601 175.328 0.004 0.000 1.073 69 H CA -0.395 55.655 56.048 0.004 0.000 1.229 69 H CB 0.992 30.757 29.762 0.005 0.000 1.432 69 H HN 0.151 nan 8.280 nan 0.000 0.477 70 K N 2.461 122.901 120.400 0.066 0.000 2.297 70 K HA 0.613 4.933 4.320 0.000 0.000 0.286 70 K C -0.576 176.060 176.600 0.059 0.000 1.053 70 K CA -0.480 55.834 56.287 0.045 0.000 0.940 70 K CB 1.219 33.727 32.500 0.013 0.000 1.019 70 K HN 0.602 nan 8.250 nan 0.000 0.475 71 A N 3.959 126.808 122.820 0.049 0.000 2.401 71 A HA 0.720 5.040 4.320 0.000 0.000 0.310 71 A C -0.836 176.767 177.584 0.032 0.000 1.075 71 A CA -0.837 51.225 52.037 0.042 0.000 0.746 71 A CB 0.854 19.879 19.000 0.041 0.000 1.277 71 A HN 0.699 nan 8.150 nan 0.000 0.425 72 I N 1.294 121.883 120.570 0.031 0.000 2.447 72 I HA 0.668 4.838 4.170 0.000 0.000 0.287 72 I C 0.526 176.663 176.117 0.034 0.000 1.023 72 I CA 0.152 61.471 61.300 0.031 0.000 1.083 72 I CB 2.209 40.226 38.000 0.029 0.000 1.245 72 I HN 0.980 nan 8.210 nan 0.000 0.434 73 G N 3.041 111.865 108.800 0.039 0.000 2.427 73 G HA2 0.288 4.248 3.960 0.000 0.000 0.306 73 G HA3 0.288 4.248 3.960 0.000 0.000 0.306 73 G C -1.263 173.671 174.900 0.057 0.000 1.280 73 G CA -0.568 44.558 45.100 0.043 0.000 0.837 73 G HN 0.286 nan 8.290 nan 0.000 0.482 74 T N 0.432 115.021 114.554 0.058 0.000 2.851 74 T HA 0.499 4.850 4.350 0.000 0.000 0.298 74 T C -0.193 174.554 174.700 0.077 0.000 0.977 74 T CA 0.109 62.255 62.100 0.077 0.000 1.126 74 T CB 1.175 70.083 68.868 0.067 0.000 0.916 74 T HN 0.556 nan 8.240 nan 0.000 0.529 75 V N 5.198 125.178 119.914 0.111 0.000 2.588 75 V HA 0.472 4.592 4.120 0.000 0.000 0.304 75 V C -0.244 175.940 176.094 0.150 0.000 1.042 75 V CA -0.897 61.460 62.300 0.096 0.000 0.877 75 V CB 1.768 33.625 31.823 0.057 0.000 0.996 75 V HN 0.711 nan 8.190 nan 0.000 0.425 76 L N 4.781 126.065 121.223 0.101 0.000 2.325 76 L HA 0.774 5.114 4.340 0.000 0.000 0.278 76 L C -0.798 176.119 176.870 0.079 0.000 1.023 76 L CA -0.894 54.010 54.840 0.107 0.000 0.811 76 L CB 1.948 44.044 42.059 0.061 0.000 1.249 76 L HN 0.317 nan 8.230 nan 0.000 0.431 77 V N 1.364 121.331 119.914 0.089 0.000 2.577 77 V HA 0.935 5.055 4.120 0.000 0.000 0.303 77 V C 0.213 176.300 176.094 -0.012 0.000 1.042 77 V CA -0.227 62.091 62.300 0.029 0.000 0.872 77 V CB 1.418 33.258 31.823 0.028 0.000 0.998 77 V HN 1.029 nan 8.190 nan 0.000 0.423 78 G N 4.969 113.755 108.800 -0.023 0.000 2.341 78 G HA2 0.468 4.428 3.960 0.000 0.000 0.299 78 G HA3 0.468 4.428 3.960 0.000 0.000 0.299 78 G C -3.169 171.717 174.900 -0.022 0.000 1.274 78 G CA -0.507 44.576 45.100 -0.028 0.000 0.853 78 G HN 0.404 nan 8.290 nan 0.000 0.493 79 P HA 0.225 nan 4.420 nan 0.000 0.230 79 P C -0.053 177.238 177.300 -0.014 0.000 1.791 79 P CA 0.339 63.431 63.100 -0.014 0.000 1.020 79 P CB 0.052 31.747 31.700 -0.007 0.000 1.977 80 T N 1.455 115.998 114.554 -0.018 0.000 2.875 80 T HA 0.382 4.733 4.350 0.000 0.000 0.284 80 T C -1.542 173.147 174.700 -0.018 0.000 0.995 80 T CA -2.213 59.875 62.100 -0.020 0.000 1.060 80 T CB 0.952 69.807 68.868 -0.021 0.000 0.967 80 T HN -0.076 nan 8.240 nan 0.000 0.476 81 P HA 0.036 nan 4.420 nan 0.000 0.218 81 P C -0.047 177.244 177.300 -0.015 0.000 1.149 81 P CA 0.688 63.779 63.100 -0.015 0.000 0.817 81 P CB -0.015 31.675 31.700 -0.015 0.000 0.785 82 V N -4.872 115.032 119.914 -0.016 0.000 3.078 82 V HA 0.517 4.637 4.120 0.000 0.000 0.311 82 V C -0.709 175.376 176.094 -0.016 0.000 1.138 82 V CA -1.444 60.847 62.300 -0.015 0.000 1.007 82 V CB 1.871 33.686 31.823 -0.013 0.000 1.045 82 V HN -0.245 nan 8.190 nan 0.000 0.432 83 N N 1.929 120.621 118.700 -0.015 0.000 2.497 83 N HA 0.587 5.327 4.740 0.000 0.000 0.271 83 N C -0.829 174.674 175.510 -0.012 0.000 1.142 83 N CA 0.142 53.183 53.050 -0.014 0.000 0.965 83 N CB 1.274 39.752 38.487 -0.014 0.000 1.077 83 N HN 0.730 nan 8.380 nan 0.000 0.462 84 I N 2.787 123.350 120.570 -0.012 0.000 2.447 84 I HA 0.277 4.447 4.170 0.000 0.000 0.287 84 I C -0.349 175.763 176.117 -0.007 0.000 1.023 84 I CA -0.680 60.613 61.300 -0.011 0.000 1.083 84 I CB 1.857 39.848 38.000 -0.016 0.000 1.245 84 I HN 0.174 nan 8.210 nan 0.000 0.434 85 I N 5.664 126.231 120.570 -0.006 0.000 2.287 85 I HA 0.298 4.469 4.170 0.000 0.000 0.290 85 I C 1.003 177.118 176.117 -0.004 0.000 1.069 85 I CA 0.146 61.444 61.300 -0.003 0.000 1.237 85 I CB 0.321 38.319 38.000 -0.002 0.000 1.418 85 I HN 0.636 nan 8.210 nan 0.000 0.481 86 G N 5.848 114.647 108.800 -0.001 0.000 2.535 86 G HA2 0.255 4.215 3.960 0.000 0.000 0.282 86 G HA3 0.255 4.215 3.960 0.000 0.000 0.282 86 G C 0.932 175.832 174.900 0.000 0.000 1.350 86 G CA -0.436 44.663 45.100 -0.002 0.000 1.039 86 G HN 0.566 nan 8.290 nan 0.000 0.509 87 R N 0.081 120.582 120.500 0.001 0.000 2.115 87 R HA -0.104 4.236 4.340 0.000 0.000 0.226 87 R C 2.486 178.790 176.300 0.006 0.000 1.100 87 R CA 1.156 57.257 56.100 0.002 0.000 0.980 87 R CB -0.192 30.109 30.300 0.003 0.000 0.875 87 R HN 0.714 nan 8.270 nan 0.000 0.445 88 N N 1.400 120.106 118.700 0.010 0.000 2.192 88 N HA -0.211 4.529 4.740 0.000 0.000 0.188 88 N C 1.466 176.985 175.510 0.015 0.000 1.013 88 N CA 1.592 54.651 53.050 0.015 0.000 0.863 88 N CB -0.286 38.213 38.487 0.020 0.000 0.990 88 N HN 0.296 nan 8.380 nan 0.000 0.430 89 L N -0.416 120.814 121.223 0.013 0.000 2.515 89 L HA 0.230 4.570 4.340 0.000 0.000 0.223 89 L C 2.393 179.266 176.870 0.006 0.000 1.079 89 L CA -0.051 54.797 54.840 0.014 0.000 0.857 89 L CB -0.080 41.988 42.059 0.016 0.000 1.050 89 L HN 0.001 nan 8.230 nan 0.000 0.476 90 L N 0.075 121.297 121.223 -0.001 0.000 2.093 90 L HA -0.162 4.178 4.340 0.000 0.000 0.208 90 L C 2.827 179.689 176.870 -0.013 0.000 1.085 90 L CA 1.883 56.717 54.840 -0.012 0.000 0.755 90 L CB -0.898 41.155 42.059 -0.011 0.000 0.904 90 L HN 0.420 nan 8.230 nan 0.000 0.435 91 T N -2.980 111.572 114.554 -0.004 0.000 2.708 91 T HA -0.266 4.084 4.350 0.000 0.000 0.266 91 T C 1.796 176.497 174.700 0.002 0.000 1.037 91 T CA 1.152 63.251 62.100 -0.002 0.000 1.146 91 T CB -0.431 68.439 68.868 0.004 0.000 0.865 91 T HN 0.337 nan 8.240 nan 0.000 0.435 92 Q N 1.073 120.879 119.800 0.009 0.000 2.096 92 Q HA -0.051 4.290 4.340 0.000 0.000 0.204 92 Q C 2.431 178.448 176.000 0.027 0.000 0.982 92 Q CA 1.732 57.547 55.803 0.020 0.000 0.850 92 Q CB -0.565 28.189 28.738 0.027 0.000 0.901 92 Q HN 0.868 nan 8.270 nan 0.000 0.422 93 I N -3.670 116.906 120.570 0.010 0.000 3.564 93 I HA 0.281 4.451 4.170 0.000 0.000 0.294 93 I C 0.890 176.959 176.117 -0.080 0.000 1.289 93 I CA 0.612 61.906 61.300 -0.010 0.000 1.325 93 I CB -0.258 37.709 38.000 -0.056 0.000 1.039 93 I HN 0.180 nan 8.210 nan 0.000 0.474 94 G N 1.296 110.073 108.800 -0.039 0.000 2.176 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 94 G C 0.256 175.118 174.900 -0.064 0.000 1.024 94 G CA 0.110 45.187 45.100 -0.039 0.000 0.755 94 G HN 0.613 nan 8.290 nan 0.000 0.507 95 C N 2.013 121.271 119.300 -0.070 0.000 2.585 95 C HA 0.783 5.243 4.460 0.000 0.000 0.406 95 C C 1.166 176.137 174.990 -0.033 0.000 1.312 95 C CA 0.763 59.743 59.018 -0.063 0.000 1.924 95 C CB -0.441 27.262 27.740 -0.062 0.000 2.578 95 C HN 1.082 nan 8.230 nan 0.000 0.580 96 T N 4.699 119.238 114.554 -0.025 0.000 2.906 96 T HA 0.538 4.888 4.350 0.000 0.000 0.295 96 T C -0.758 173.945 174.700 0.004 0.000 1.075 96 T CA -0.820 61.274 62.100 -0.011 0.000 1.005 96 T CB 1.016 69.874 68.868 -0.016 0.000 1.136 96 T HN 0.653 nan 8.240 nan 0.000 0.498 97 L N 2.077 123.313 121.223 0.022 0.000 2.326 97 L HA 0.509 4.849 4.340 0.000 0.000 0.278 97 L C -0.168 176.736 176.870 0.057 0.000 1.092 97 L CA -0.723 54.153 54.840 0.060 0.000 0.810 97 L CB 0.773 42.892 42.059 0.100 0.000 1.153 97 L HN 0.718 nan 8.230 nan 0.000 0.439 98 N N 4.688 123.443 118.700 0.093 0.000 2.430 98 N HA 0.500 5.240 4.740 0.000 0.000 0.290 98 N C -1.252 174.358 175.510 0.168 0.000 1.063 98 N CA -0.257 52.819 53.050 0.044 0.000 0.883 98 N CB 2.345 40.842 38.487 0.018 0.000 1.465 98 N HN 0.375 nan 8.380 nan 0.000 0.493 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574