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 1odx_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK TIGTVLVGPT PANIIGRNLL 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 0.000 177.321 177.300 0.036 0.000 1.155 1 P CA 0.000 63.127 63.100 0.046 0.000 0.800 1 P CB 0.000 31.728 31.700 0.047 0.000 0.726 2 Q N 1.168 120.989 119.800 0.036 0.000 2.316 2 Q HA 0.734 5.075 4.340 0.001 0.000 0.264 2 Q C -1.344 174.680 176.000 0.040 0.000 0.987 2 Q CA -0.635 55.189 55.803 0.035 0.000 0.852 2 Q CB 1.076 29.837 28.738 0.038 0.000 1.287 2 Q HN 0.424 nan 8.270 nan 0.000 0.448 3 I N 3.445 124.037 120.570 0.037 0.000 2.447 3 I HA 0.303 4.473 4.170 0.001 0.000 0.287 3 I C 0.046 176.189 176.117 0.042 0.000 1.023 3 I CA -0.827 60.498 61.300 0.041 0.000 1.083 3 I CB 2.094 40.110 38.000 0.027 0.000 1.245 3 I HN 0.684 nan 8.210 nan 0.000 0.434 4 T N 3.359 117.956 114.554 0.072 0.000 2.918 4 T HA 0.550 4.900 4.350 0.001 0.000 0.283 4 T C 0.322 175.038 174.700 0.026 0.000 1.001 4 T CA -0.726 61.422 62.100 0.079 0.000 1.041 4 T CB 1.612 70.615 68.868 0.225 0.000 1.028 4 T HN 0.470 nan 8.240 nan 0.000 0.511 5 L N 0.739 121.892 121.223 -0.117 0.000 2.928 5 L HA 0.312 4.652 4.340 0.001 0.000 0.246 5 L C 0.761 177.493 176.870 -0.230 0.000 1.239 5 L CA -0.533 54.206 54.840 -0.167 0.000 1.035 5 L CB -0.346 41.587 42.059 -0.210 0.000 1.360 5 L HN 0.784 nan 8.230 nan 0.000 0.529 6 W N 0.286 121.582 121.300 -0.006 0.000 2.519 6 W HA 0.001 4.661 4.660 -0.000 0.000 0.266 6 W C 1.310 177.825 176.519 -0.007 0.000 1.253 6 W CA 0.144 57.485 57.345 -0.007 0.000 1.274 6 W CB 0.249 29.706 29.460 -0.005 0.000 1.114 6 W HN 0.229 nan 8.180 nan 0.000 0.596 7 Q N -0.947 118.949 119.800 0.159 0.000 2.495 7 Q HA 0.363 4.703 4.340 0.001 0.000 0.287 7 Q C -0.216 175.807 176.000 0.039 0.000 1.078 7 Q CA -0.937 54.923 55.803 0.094 0.000 0.793 7 Q CB 1.356 30.157 28.738 0.107 0.000 1.459 7 Q HN -0.190 nan 8.270 nan 0.000 0.422 8 R N 1.972 122.486 120.500 0.024 0.000 2.538 8 R HA 0.076 4.416 4.340 0.001 0.000 0.282 8 R C -1.996 174.310 176.300 0.010 0.000 1.009 8 R CA -0.897 55.207 56.100 0.007 0.000 1.063 8 R CB -0.060 30.244 30.300 0.006 0.000 0.945 8 R HN 0.367 nan 8.270 nan 0.000 0.414 9 P HA 0.077 nan 4.420 nan 0.000 0.263 9 P C -0.629 176.675 177.300 0.005 0.000 1.601 9 P CA 0.295 63.398 63.100 0.005 0.000 1.161 9 P CB 0.185 31.883 31.700 -0.004 0.000 1.730 10 L N 3.044 124.273 121.223 0.010 0.000 2.322 10 L HA 0.597 4.938 4.340 0.001 0.000 0.279 10 L C 0.303 177.180 176.870 0.012 0.000 1.036 10 L CA -0.884 53.961 54.840 0.008 0.000 0.807 10 L CB 2.043 44.108 42.059 0.009 0.000 1.226 10 L HN 0.054 nan 8.230 nan 0.000 0.433 11 V N 1.133 121.053 119.914 0.011 0.000 3.114 11 V HA 0.389 4.510 4.120 0.001 0.000 0.308 11 V C -0.351 175.750 176.094 0.012 0.000 1.168 11 V CA -0.439 61.870 62.300 0.015 0.000 1.015 11 V CB 2.987 34.821 31.823 0.019 0.000 1.050 11 V HN 0.779 nan 8.190 nan 0.000 0.433 12 T N 5.785 120.348 114.554 0.015 0.000 2.780 12 T HA 0.561 4.912 4.350 0.001 0.000 0.294 12 T C -0.158 174.549 174.700 0.012 0.000 0.949 12 T CA 0.113 62.219 62.100 0.010 0.000 1.074 12 T CB 0.117 68.991 68.868 0.009 0.000 0.910 12 T HN 0.599 nan 8.240 nan 0.000 0.501 13 I N -0.140 120.433 120.570 0.006 0.000 2.797 13 I HA 0.742 4.912 4.170 0.001 0.000 0.307 13 I C -0.496 175.620 176.117 -0.001 0.000 1.033 13 I CA -1.301 60.002 61.300 0.006 0.000 1.071 13 I CB 2.177 40.179 38.000 0.003 0.000 1.255 13 I HN 0.382 nan 8.210 nan 0.000 0.445 14 K N 4.839 125.239 120.400 -0.001 0.000 2.502 14 K HA 0.642 4.963 4.320 0.001 0.000 0.254 14 K C -1.902 174.691 176.600 -0.012 0.000 0.947 14 K CA -0.573 55.709 56.287 -0.008 0.000 0.834 14 K CB 1.423 33.920 32.500 -0.005 0.000 1.112 14 K HN 0.709 nan 8.250 nan 0.000 0.427 15 I N 1.720 122.277 120.570 -0.023 0.000 2.478 15 I HA 0.402 4.572 4.170 0.001 0.000 0.287 15 I C 0.561 176.651 176.117 -0.045 0.000 1.042 15 I CA -0.649 60.630 61.300 -0.035 0.000 1.067 15 I CB 1.770 39.740 38.000 -0.050 0.000 1.233 15 I HN 0.721 nan 8.210 nan 0.000 0.431 16 G N 3.824 112.597 108.800 -0.045 0.000 2.338 16 G HA2 0.126 4.087 3.960 0.001 0.000 0.296 16 G HA3 0.126 4.087 3.960 0.001 0.000 0.296 16 G C 1.075 175.953 174.900 -0.036 0.000 1.040 16 G CA 0.575 45.646 45.100 -0.048 0.000 1.004 16 G HN 2.124 nan 8.290 nan 0.000 0.509 17 G N -1.864 106.921 108.800 -0.025 0.000 2.196 17 G HA2 -0.288 3.673 3.960 0.001 0.000 0.268 17 G HA3 -0.288 3.673 3.960 0.001 0.000 0.268 17 G C 0.346 175.234 174.900 -0.019 0.000 0.975 17 G CA 1.315 46.404 45.100 -0.019 0.000 0.648 17 G HN 1.201 nan 8.290 nan 0.000 0.538 18 Q N -0.478 119.308 119.800 -0.024 0.000 2.266 18 Q HA 0.677 5.017 4.340 0.001 0.000 0.261 18 Q C -0.429 175.559 176.000 -0.019 0.000 0.985 18 Q CA -1.071 54.718 55.803 -0.023 0.000 0.873 18 Q CB 1.775 30.495 28.738 -0.030 0.000 1.306 18 Q HN 0.113 nan 8.270 nan 0.000 0.447 19 L N 2.337 123.551 121.223 -0.015 0.000 2.275 19 L HA 0.511 4.851 4.340 0.001 0.000 0.288 19 L C -0.239 176.624 176.870 -0.012 0.000 1.046 19 L CA -0.109 54.724 54.840 -0.011 0.000 0.805 19 L CB 0.633 42.688 42.059 -0.008 0.000 1.193 19 L HN 0.542 nan 8.230 nan 0.000 0.426 20 K N 1.350 121.743 120.400 -0.011 0.000 2.482 20 K HA 0.544 4.864 4.320 0.001 0.000 0.257 20 K C -0.775 175.821 176.600 -0.006 0.000 0.969 20 K CA -0.640 55.641 56.287 -0.011 0.000 0.842 20 K CB 2.302 34.793 32.500 -0.015 0.000 1.359 20 K HN 0.438 nan 8.250 nan 0.000 0.441 21 E N 0.737 120.934 120.200 -0.005 0.000 2.179 21 E HA 0.684 5.034 4.350 0.001 0.000 0.275 21 E C -1.186 175.412 176.600 -0.003 0.000 0.945 21 E CA -0.863 55.536 56.400 -0.002 0.000 0.792 21 E CB 1.917 31.617 29.700 -0.000 0.000 1.125 21 E HN 0.571 nan 8.360 nan 0.000 0.397 22 A N 3.151 125.970 122.820 -0.002 0.000 2.532 22 A HA 0.603 4.923 4.320 0.001 0.000 0.290 22 A C -1.348 176.234 177.584 -0.004 0.000 1.143 22 A CA -0.687 51.348 52.037 -0.004 0.000 0.728 22 A CB 1.201 20.198 19.000 -0.005 0.000 1.317 22 A HN 0.577 nan 8.150 nan 0.000 0.414 23 L N 1.162 122.381 121.223 -0.007 0.000 2.289 23 L HA 0.353 4.694 4.340 0.001 0.000 0.285 23 L C -1.071 175.793 176.870 -0.010 0.000 1.049 23 L CA -0.957 53.878 54.840 -0.008 0.000 0.804 23 L CB 1.270 43.322 42.059 -0.011 0.000 1.195 23 L HN 0.609 nan 8.230 nan 0.000 0.428 24 L N 4.522 125.739 121.223 -0.010 0.000 2.407 24 L HA 0.184 4.524 4.340 0.001 0.000 0.282 24 L C -0.087 176.772 176.870 -0.017 0.000 1.110 24 L CA 0.520 55.352 54.840 -0.013 0.000 0.863 24 L CB 0.057 42.109 42.059 -0.011 0.000 1.207 24 L HN 0.402 nan 8.230 nan 0.000 0.454 25 D N 1.514 121.903 120.400 -0.018 0.000 2.446 25 D HA 0.131 4.772 4.640 0.001 0.000 0.251 25 D C 1.142 177.430 176.300 -0.021 0.000 1.137 25 D CA -0.109 53.878 54.000 -0.022 0.000 0.890 25 D CB 1.196 41.983 40.800 -0.022 0.000 1.071 25 D HN 0.610 nan 8.370 nan 0.000 0.528 26 T N -0.328 114.213 114.554 -0.022 0.000 3.113 26 T HA 0.043 4.393 4.350 0.001 0.000 0.263 26 T C 1.531 176.220 174.700 -0.020 0.000 1.143 26 T CA 0.574 62.663 62.100 -0.018 0.000 1.090 26 T CB 0.152 69.011 68.868 -0.015 0.000 0.922 26 T HN 0.286 nan 8.240 nan 0.000 0.521 27 G N 0.321 109.107 108.800 -0.024 0.000 3.088 27 G HA2 0.538 4.498 3.960 0.001 0.000 0.217 27 G HA3 0.538 4.498 3.960 0.001 0.000 0.217 27 G C 0.392 175.276 174.900 -0.026 0.000 1.159 27 G CA -0.021 45.064 45.100 -0.025 0.000 0.760 27 G HN 0.767 nan 8.290 nan 0.000 0.550 28 A N 0.527 123.332 122.820 -0.025 0.000 2.249 28 A HA 0.526 4.846 4.320 0.001 0.000 0.314 28 A C 0.674 178.245 177.584 -0.022 0.000 1.290 28 A CA -0.475 51.546 52.037 -0.027 0.000 0.893 28 A CB 0.777 19.761 19.000 -0.026 0.000 1.165 28 A HN 0.048 nan 8.150 nan 0.000 0.530 29 D N 1.014 121.400 120.400 -0.024 0.000 2.144 29 D HA -0.049 4.592 4.640 0.001 0.000 0.200 29 D C -0.052 176.240 176.300 -0.013 0.000 0.978 29 D CA 1.472 55.462 54.000 -0.017 0.000 0.833 29 D CB 0.275 41.063 40.800 -0.019 0.000 0.961 29 D HN 0.602 nan 8.370 nan 0.000 0.470 30 D N -0.394 119.996 120.400 -0.016 0.000 2.340 30 D HA 0.281 4.922 4.640 0.001 0.000 0.243 30 D C -0.265 176.030 176.300 -0.009 0.000 0.988 30 D CA -0.262 53.733 54.000 -0.009 0.000 0.959 30 D CB 1.626 42.419 40.800 -0.011 0.000 1.226 30 D HN -0.258 nan 8.370 nan 0.000 0.509 31 T N 0.384 114.938 114.554 0.000 0.000 2.795 31 T HA 0.458 4.809 4.350 0.001 0.000 0.282 31 T C -0.525 174.178 174.700 0.004 0.000 0.980 31 T CA -0.550 61.550 62.100 0.001 0.000 1.012 31 T CB 1.271 70.142 68.868 0.006 0.000 0.936 31 T HN 0.119 nan 8.240 nan 0.000 0.457 32 V N 5.917 125.829 119.914 -0.003 0.000 2.623 32 V HA 0.687 4.808 4.120 0.001 0.000 0.304 32 V C -1.574 174.515 176.094 -0.009 0.000 1.054 32 V CA -0.751 61.547 62.300 -0.004 0.000 0.882 32 V CB 1.240 33.055 31.823 -0.013 0.000 1.002 32 V HN 0.783 nan 8.190 nan 0.000 0.424 33 L N 4.712 125.930 121.223 -0.008 0.000 2.354 33 L HA 0.648 4.988 4.340 0.001 0.000 0.264 33 L C 0.182 177.039 176.870 -0.022 0.000 1.008 33 L CA -0.917 53.913 54.840 -0.017 0.000 0.819 33 L CB 2.189 44.233 42.059 -0.024 0.000 1.339 33 L HN 0.603 nan 8.230 nan 0.000 0.420 34 E N 0.514 120.699 120.200 -0.025 0.000 2.461 34 E HA -0.047 4.303 4.350 0.001 0.000 0.263 34 E C -0.487 176.091 176.600 -0.035 0.000 1.143 34 E CA -0.078 56.306 56.400 -0.027 0.000 0.994 34 E CB 0.382 30.067 29.700 -0.026 0.000 0.973 34 E HN 0.358 nan 8.360 nan 0.000 0.457 35 E N 1.561 121.738 120.200 -0.038 0.000 2.452 35 E HA 0.050 4.400 4.350 0.001 0.000 0.261 35 E C -0.580 175.990 176.600 -0.051 0.000 0.987 35 E CA 0.599 56.969 56.400 -0.048 0.000 0.926 35 E CB 0.259 29.930 29.700 -0.049 0.000 0.934 35 E HN 0.412 nan 8.360 nan 0.000 0.452 36 M N 1.062 120.622 119.600 -0.066 0.000 2.643 36 M HA 0.331 4.812 4.480 0.001 0.000 0.276 36 M C -0.967 175.277 176.300 -0.093 0.000 1.200 36 M CA -0.878 54.377 55.300 -0.074 0.000 0.863 36 M CB 1.759 34.310 32.600 -0.082 0.000 1.711 36 M HN 0.212 nan 8.290 nan 0.000 0.492 37 S N 1.870 117.526 115.700 -0.074 0.000 2.416 37 S HA 0.574 5.044 4.470 0.001 0.000 0.302 37 S C -1.126 173.410 174.600 -0.106 0.000 1.120 37 S CA -0.464 57.700 58.200 -0.060 0.000 1.067 37 S CB -0.325 62.858 63.200 -0.028 0.000 1.057 37 S HN 0.506 nan 8.310 nan 0.000 0.518 38 L N 8.085 129.202 121.223 -0.175 0.000 2.362 38 L HA 0.704 5.044 4.340 0.001 0.000 0.275 38 L C -2.181 174.597 176.870 -0.154 0.000 0.998 38 L CA -1.702 52.955 54.840 -0.304 0.000 0.820 38 L CB 2.062 43.703 42.059 -0.696 0.000 1.270 38 L HN 0.448 nan 8.230 nan 0.000 0.415 39 P HA 0.699 nan 4.420 nan 0.000 0.284 39 P C -0.355 177.055 177.300 0.183 0.000 1.258 39 P CA -0.091 63.056 63.100 0.078 0.000 0.824 39 P CB 1.828 33.552 31.700 0.041 0.000 1.038 40 G N 1.564 110.517 108.800 0.254 0.000 2.373 40 G HA2 0.015 3.975 3.960 0.001 0.000 0.634 40 G HA3 0.015 3.975 3.960 0.001 0.000 0.634 40 G C -1.424 173.669 174.900 0.322 0.000 1.267 40 G CA -1.034 44.227 45.100 0.267 0.000 1.008 40 G HN 0.694 nan 8.290 nan 0.000 0.497 41 R N 0.301 120.897 120.500 0.160 0.000 2.368 41 R HA 0.728 5.069 4.340 0.001 0.000 0.302 41 R C 0.394 176.655 176.300 -0.066 0.000 1.002 41 R CA -0.353 55.711 56.100 -0.061 0.000 0.929 41 R CB 0.863 31.068 30.300 -0.159 0.000 1.073 41 R HN 0.781 nan 8.270 nan 0.000 0.464 42 W N 0.653 121.773 121.300 -0.301 0.000 2.929 42 W HA 0.642 5.303 4.660 0.001 0.000 0.345 42 W C -1.275 175.063 176.519 -0.301 0.000 1.151 42 W CA -1.187 55.813 57.345 -0.576 0.000 1.111 42 W CB 0.974 29.636 29.460 -1.329 0.000 1.449 42 W HN 0.332 nan 8.180 nan 0.000 0.572 43 K N 2.111 122.550 120.400 0.064 0.000 2.397 43 K HA 0.390 4.710 4.320 0.001 0.000 0.253 43 K C -2.641 174.131 176.600 0.285 0.000 0.932 43 K CA -1.881 54.402 56.287 -0.007 0.000 0.795 43 K CB 2.463 34.938 32.500 -0.042 0.000 1.159 43 K HN -0.001 nan 8.250 nan 0.000 0.424 44 P HA 0.039 nan 4.420 nan 0.000 0.269 44 P C -0.944 176.452 177.300 0.161 0.000 1.215 44 P CA -0.081 63.226 63.100 0.345 0.000 0.780 44 P CB 0.747 32.633 31.700 0.310 0.000 0.898 45 K N 1.287 121.762 120.400 0.124 0.000 2.610 45 K HA 0.489 4.809 4.320 0.001 0.000 0.278 45 K C -1.517 175.138 176.600 0.092 0.000 0.964 45 K CA -0.689 55.653 56.287 0.092 0.000 0.859 45 K CB 1.413 33.957 32.500 0.073 0.000 1.434 45 K HN 0.319 nan 8.250 nan 0.000 0.410 46 M N 4.166 123.836 119.600 0.116 0.000 2.436 46 M HA 0.543 5.024 4.480 0.001 0.000 0.331 46 M C -0.524 175.816 176.300 0.065 0.000 1.135 46 M CA -0.799 54.600 55.300 0.166 0.000 0.987 46 M CB 1.687 34.492 32.600 0.342 0.000 1.687 46 M HN 0.540 nan 8.290 nan 0.000 0.445 47 I N -1.053 119.464 120.570 -0.089 0.000 2.828 47 I HA 0.985 5.155 4.170 0.001 0.000 0.302 47 I C -0.393 175.302 176.117 -0.704 0.000 1.101 47 I CA -0.874 60.244 61.300 -0.303 0.000 1.031 47 I CB 2.257 40.157 38.000 -0.167 0.000 1.231 47 I HN 0.665 nan 8.210 nan 0.000 0.427 48 G N 2.467 110.759 108.800 -0.847 0.000 2.422 48 G HA2 0.683 4.643 3.960 0.001 0.000 0.317 48 G HA3 0.683 4.643 3.960 0.001 0.000 0.317 48 G C -0.477 174.199 174.900 -0.374 0.000 1.210 48 G CA -0.589 43.959 45.100 -0.920 0.000 0.930 48 G HN 1.068 nan 8.290 nan 0.000 0.468 49 G N 1.033 109.687 108.800 -0.243 0.000 2.932 49 G HA2 0.490 4.450 3.960 0.001 0.000 0.283 49 G HA3 0.490 4.450 3.960 0.001 0.000 0.283 49 G C 1.186 176.044 174.900 -0.070 0.000 1.336 49 G CA -0.270 44.757 45.100 -0.122 0.000 1.056 49 G HN 0.907 nan 8.290 nan 0.000 0.522 50 I N -1.885 118.660 120.570 -0.042 0.000 2.248 50 I HA 0.047 4.217 4.170 0.001 0.000 0.248 50 I C 1.910 178.027 176.117 0.001 0.000 1.107 50 I CA 2.158 63.447 61.300 -0.018 0.000 1.373 50 I CB -0.406 37.585 38.000 -0.014 0.000 1.055 50 I HN 0.390 nan 8.210 nan 0.000 0.418 51 G N -0.655 108.147 108.800 0.004 0.000 3.337 51 G HA2 0.589 4.550 3.960 0.001 0.000 0.246 51 G HA3 0.589 4.550 3.960 0.001 0.000 0.246 51 G C 0.554 175.489 174.900 0.058 0.000 1.131 51 G CA 0.224 45.339 45.100 0.026 0.000 0.773 51 G HN 1.010 nan 8.290 nan 0.000 0.544 52 G N -0.720 108.131 108.800 0.085 0.000 2.315 52 G HA2 0.178 4.138 3.960 0.001 0.000 0.296 52 G HA3 0.178 4.138 3.960 0.001 0.000 0.296 52 G C -1.149 173.869 174.900 0.198 0.000 1.289 52 G CA -1.152 44.074 45.100 0.210 0.000 0.996 52 G HN 0.091 nan 8.290 nan 0.000 0.487 53 F N 0.545 120.496 119.950 0.001 0.000 2.378 53 F HA 0.816 5.342 4.527 -0.000 0.000 0.325 53 F C 1.078 176.878 175.800 0.001 0.000 1.097 53 F CA -0.265 57.736 58.000 0.002 0.000 1.079 53 F CB 1.610 40.612 39.000 0.004 0.000 1.240 53 F HN 0.613 nan 8.300 nan 0.000 0.519 54 I N -0.667 119.980 120.570 0.129 0.000 2.656 54 I HA 0.578 4.748 4.170 0.001 0.000 0.292 54 I C -1.375 174.786 176.117 0.074 0.000 1.144 54 I CA -1.300 60.044 61.300 0.074 0.000 1.038 54 I CB 2.032 40.041 38.000 0.016 0.000 1.244 54 I HN 0.210 nan 8.210 nan 0.000 0.420 55 K N 4.771 125.210 120.400 0.064 0.000 2.276 55 K HA 0.612 4.933 4.320 0.001 0.000 0.283 55 K C -0.356 176.253 176.600 0.014 0.000 1.044 55 K CA -0.332 55.988 56.287 0.056 0.000 0.944 55 K CB 1.438 33.967 32.500 0.048 0.000 1.012 55 K HN 0.599 nan 8.250 nan 0.000 0.472 56 V N -0.284 119.638 119.914 0.013 0.000 3.074 56 V HA 0.631 4.751 4.120 0.001 0.000 0.314 56 V C -0.707 175.366 176.094 -0.035 0.000 1.117 56 V CA -1.269 61.018 62.300 -0.022 0.000 1.014 56 V CB 2.077 33.899 31.823 -0.002 0.000 1.057 56 V HN 0.647 nan 8.190 nan 0.000 0.438 57 R N 1.739 122.166 120.500 -0.122 0.000 2.295 57 R HA 0.468 4.808 4.340 0.001 0.000 0.324 57 R C -0.732 175.545 176.300 -0.039 0.000 0.968 57 R CA -0.556 55.426 56.100 -0.196 0.000 0.837 57 R CB 1.544 31.314 30.300 -0.884 0.000 1.133 57 R HN 0.727 nan 8.270 nan 0.000 0.450 58 Q N 3.308 123.136 119.800 0.047 0.000 2.349 58 Q HA 0.183 4.523 4.340 0.001 0.000 0.254 58 Q C -1.260 174.748 176.000 0.012 0.000 0.980 58 Q CA -0.061 55.782 55.803 0.066 0.000 0.924 58 Q CB 0.886 29.666 28.738 0.071 0.000 1.209 58 Q HN 0.502 nan 8.270 nan 0.000 0.445 59 Y N 1.750 122.130 120.300 0.134 0.000 2.341 59 Y HA 0.268 4.818 4.550 0.000 0.000 0.338 59 Y C -0.052 175.893 175.900 0.074 0.000 0.965 59 Y CA -0.916 57.258 58.100 0.124 0.000 1.108 59 Y CB 1.461 39.985 38.460 0.107 0.000 1.180 59 Y HN 0.452 nan 8.280 nan 0.000 0.458 60 D N 1.641 122.163 120.400 0.203 0.000 2.326 60 D HA 0.197 4.837 4.640 0.001 0.000 0.251 60 D C -0.389 175.976 176.300 0.109 0.000 1.023 60 D CA -0.512 53.562 54.000 0.123 0.000 0.966 60 D CB 0.948 41.795 40.800 0.079 0.000 1.156 60 D HN 0.485 nan 8.370 nan 0.000 0.494 61 Q N 0.026 119.870 119.800 0.074 0.000 2.431 61 Q HA -0.176 4.164 4.340 0.001 0.000 0.344 61 Q C -0.752 175.281 176.000 0.054 0.000 1.384 61 Q CA 0.470 56.306 55.803 0.055 0.000 0.984 61 Q CB -0.662 28.101 28.738 0.043 0.000 1.204 61 Q HN 0.344 nan 8.270 nan 0.000 0.392 62 I N 1.431 122.033 120.570 0.052 0.000 2.359 62 I HA 0.237 4.408 4.170 0.001 0.000 0.294 62 I C 0.398 176.525 176.117 0.017 0.000 0.987 62 I CA -0.864 60.454 61.300 0.031 0.000 1.225 62 I CB 1.324 39.339 38.000 0.024 0.000 1.366 62 I HN 0.256 nan 8.210 nan 0.000 0.466 63 L N 8.176 129.404 121.223 0.008 0.000 2.319 63 L HA 0.427 4.768 4.340 0.001 0.000 0.280 63 L C -0.520 176.351 176.870 0.000 0.000 1.099 63 L CA 0.525 55.370 54.840 0.007 0.000 0.828 63 L CB 0.161 42.224 42.059 0.007 0.000 1.150 63 L HN 0.335 nan 8.230 nan 0.000 0.442 64 I N 4.862 125.436 120.570 0.007 0.000 2.466 64 I HA 0.342 4.513 4.170 0.001 0.000 0.289 64 I C -0.694 175.434 176.117 0.018 0.000 1.026 64 I CA -0.617 60.687 61.300 0.006 0.000 1.078 64 I CB 1.915 39.919 38.000 0.006 0.000 1.249 64 I HN 0.605 nan 8.210 nan 0.000 0.429 65 E N 6.981 127.192 120.200 0.017 0.000 2.114 65 E HA 0.519 4.869 4.350 0.001 0.000 0.266 65 E C -1.026 175.596 176.600 0.036 0.000 0.896 65 E CA -0.436 55.982 56.400 0.030 0.000 0.750 65 E CB 2.180 31.890 29.700 0.016 0.000 1.121 65 E HN 0.425 nan 8.360 nan 0.000 0.413 66 I N 2.299 122.907 120.570 0.063 0.000 2.354 66 I HA 0.132 4.302 4.170 0.001 0.000 0.286 66 I C 0.282 176.462 176.117 0.106 0.000 1.007 66 I CA -0.697 60.641 61.300 0.064 0.000 1.167 66 I CB 1.400 39.429 38.000 0.049 0.000 1.320 66 I HN 0.744 nan 8.210 nan 0.000 0.458 67 C N 5.575 124.919 119.300 0.073 0.000 4.274 67 C HA -0.212 4.248 4.460 0.001 0.000 0.297 67 C C 1.665 176.702 174.990 0.079 0.000 1.446 67 C CA 0.969 60.036 59.018 0.083 0.000 2.016 67 C CB -2.189 25.612 27.740 0.101 0.000 1.273 67 C HN 1.313 nan 8.230 nan 0.000 0.782 68 G N -1.480 107.343 108.800 0.038 0.000 2.258 68 G HA2 -0.226 3.734 3.960 0.001 0.000 0.233 68 G HA3 -0.226 3.734 3.960 0.001 0.000 0.233 68 G C -0.234 174.619 174.900 -0.078 0.000 1.006 68 G CA 0.542 45.619 45.100 -0.038 0.000 0.620 68 G HN 0.923 nan 8.290 nan 0.000 0.511 69 H N 1.475 120.546 119.070 0.001 0.000 2.646 69 H HA 0.572 5.129 4.556 0.001 0.000 0.325 69 H C 0.480 175.808 175.328 0.000 0.000 1.075 69 H CA 0.173 56.221 56.048 0.001 0.000 1.421 69 H CB 0.854 30.617 29.762 0.002 0.000 1.461 69 H HN 0.219 nan 8.280 nan 0.000 0.525 70 K N 2.427 122.890 120.400 0.104 0.000 2.258 70 K HA 0.267 4.587 4.320 0.001 0.000 0.284 70 K C -0.201 176.439 176.600 0.065 0.000 1.051 70 K CA -0.436 55.888 56.287 0.062 0.000 0.923 70 K CB 0.777 33.297 32.500 0.034 0.000 1.046 70 K HN 0.754 nan 8.250 nan 0.000 0.474 71 T N -0.147 114.435 114.554 0.047 0.000 2.906 71 T HA 0.638 4.988 4.350 0.001 0.000 0.295 71 T C -0.315 174.400 174.700 0.025 0.000 1.061 71 T CA -0.887 61.234 62.100 0.034 0.000 1.000 71 T CB 1.041 69.925 68.868 0.026 0.000 1.103 71 T HN 0.363 nan 8.240 nan 0.000 0.486 72 I N 1.109 121.692 120.570 0.023 0.000 2.498 72 I HA 0.738 4.908 4.170 0.001 0.000 0.290 72 I C 0.472 176.603 176.117 0.024 0.000 1.032 72 I CA -0.522 60.791 61.300 0.023 0.000 1.073 72 I CB 1.937 39.951 38.000 0.023 0.000 1.251 72 I HN 1.156 nan 8.210 nan 0.000 0.426 73 G N 3.031 111.848 108.800 0.029 0.000 2.428 73 G HA2 0.304 4.264 3.960 0.001 0.000 0.304 73 G HA3 0.304 4.264 3.960 0.001 0.000 0.304 73 G C -1.405 173.524 174.900 0.049 0.000 1.303 73 G CA -0.483 44.637 45.100 0.033 0.000 0.825 73 G HN 0.323 nan 8.290 nan 0.000 0.484 74 T N 0.441 115.026 114.554 0.052 0.000 2.794 74 T HA 0.530 4.881 4.350 0.001 0.000 0.296 74 T C -0.239 174.504 174.700 0.070 0.000 0.949 74 T CA -0.008 62.136 62.100 0.073 0.000 1.101 74 T CB 1.210 70.114 68.868 0.060 0.000 0.905 74 T HN 0.510 nan 8.240 nan 0.000 0.516 75 V N 5.356 125.332 119.914 0.104 0.000 2.540 75 V HA 0.475 4.595 4.120 0.001 0.000 0.302 75 V C -0.287 175.894 176.094 0.145 0.000 1.035 75 V CA -0.906 61.448 62.300 0.091 0.000 0.873 75 V CB 1.767 33.624 31.823 0.056 0.000 0.992 75 V HN 0.714 nan 8.190 nan 0.000 0.428 76 L N 4.971 126.253 121.223 0.099 0.000 2.309 76 L HA 0.732 5.073 4.340 0.001 0.000 0.282 76 L C -0.632 176.290 176.870 0.086 0.000 1.036 76 L CA -0.796 54.104 54.840 0.100 0.000 0.806 76 L CB 1.808 43.895 42.059 0.046 0.000 1.220 76 L HN 0.310 nan 8.230 nan 0.000 0.429 77 V N 1.528 121.502 119.914 0.100 0.000 2.604 77 V HA 0.958 5.078 4.120 0.001 0.000 0.305 77 V C 0.327 176.409 176.094 -0.021 0.000 1.043 77 V CA -0.208 62.118 62.300 0.043 0.000 0.888 77 V CB 1.587 33.455 31.823 0.075 0.000 0.995 77 V HN 1.010 nan 8.190 nan 0.000 0.429 78 G N 4.463 113.244 108.800 -0.032 0.000 2.427 78 G HA2 0.517 4.477 3.960 0.001 0.000 0.306 78 G HA3 0.517 4.477 3.960 0.001 0.000 0.306 78 G C -3.354 171.526 174.900 -0.034 0.000 1.280 78 G CA -0.598 44.475 45.100 -0.044 0.000 0.837 78 G HN 0.458 nan 8.290 nan 0.000 0.482 79 P HA 0.356 nan 4.420 nan 0.000 0.274 79 P C -0.612 176.678 177.300 -0.017 0.000 1.504 79 P CA 0.134 63.222 63.100 -0.021 0.000 1.011 79 P CB 1.033 32.724 31.700 -0.016 0.000 1.366 80 T N 3.386 117.928 114.554 -0.018 0.000 2.876 80 T HA 0.501 4.851 4.350 0.001 0.000 0.289 80 T C -1.600 173.090 174.700 -0.016 0.000 1.014 80 T CA -2.226 59.863 62.100 -0.018 0.000 0.986 80 T CB 1.262 70.118 68.868 -0.020 0.000 1.021 80 T HN 0.041 nan 8.240 nan 0.000 0.458 81 P HA 0.266 nan 4.420 nan 0.000 0.226 81 P C -0.077 177.216 177.300 -0.012 0.000 1.153 81 P CA 0.290 63.383 63.100 -0.012 0.000 0.777 81 P CB 0.137 31.830 31.700 -0.011 0.000 0.794 82 A N -0.551 122.260 122.820 -0.014 0.000 2.594 82 A HA 0.488 4.809 4.320 0.001 0.000 0.295 82 A C -1.016 176.559 177.584 -0.015 0.000 1.071 82 A CA -0.750 51.278 52.037 -0.014 0.000 0.685 82 A CB 0.766 19.758 19.000 -0.014 0.000 1.285 82 A HN -0.168 nan 8.150 nan 0.000 0.405 83 N N 1.039 119.730 118.700 -0.014 0.000 2.430 83 N HA 0.420 5.160 4.740 0.001 0.000 0.265 83 N C -0.949 174.553 175.510 -0.013 0.000 1.100 83 N CA 0.415 53.457 53.050 -0.014 0.000 0.961 83 N CB 0.673 39.152 38.487 -0.014 0.000 1.075 83 N HN 0.546 nan 8.380 nan 0.000 0.478 84 I N 3.164 123.725 120.570 -0.014 0.000 2.406 84 I HA 0.305 4.475 4.170 0.001 0.000 0.290 84 I C -0.098 176.012 176.117 -0.012 0.000 0.999 84 I CA -0.739 60.553 61.300 -0.014 0.000 1.124 84 I CB 1.695 39.684 38.000 -0.019 0.000 1.289 84 I HN 0.168 nan 8.210 nan 0.000 0.441 85 I N 5.648 126.211 120.570 -0.012 0.000 2.297 85 I HA 0.346 4.516 4.170 0.001 0.000 0.291 85 I C 0.846 176.955 176.117 -0.013 0.000 1.033 85 I CA 0.125 61.419 61.300 -0.010 0.000 1.253 85 I CB 0.441 38.435 38.000 -0.009 0.000 1.396 85 I HN 0.630 nan 8.210 nan 0.000 0.476 86 G N 5.857 114.649 108.800 -0.012 0.000 2.568 86 G HA2 0.375 4.335 3.960 0.001 0.000 0.293 86 G HA3 0.375 4.335 3.960 0.001 0.000 0.293 86 G C 0.919 175.811 174.900 -0.013 0.000 1.347 86 G CA -0.535 44.556 45.100 -0.014 0.000 1.039 86 G HN 0.569 nan 8.290 nan 0.000 0.523 87 R N 0.262 120.754 120.500 -0.013 0.000 2.127 87 R HA -0.154 4.187 4.340 0.001 0.000 0.238 87 R C 2.384 178.678 176.300 -0.010 0.000 1.134 87 R CA 1.513 57.606 56.100 -0.012 0.000 0.975 87 R CB -0.295 29.998 30.300 -0.011 0.000 0.865 87 R HN 0.698 nan 8.270 nan 0.000 0.447 88 N N 1.586 120.282 118.700 -0.006 0.000 2.104 88 N HA -0.207 4.533 4.740 0.001 0.000 0.190 88 N C 1.577 177.086 175.510 -0.003 0.000 1.024 88 N CA 1.626 54.675 53.050 -0.001 0.000 0.853 88 N CB -0.315 38.175 38.487 0.005 0.000 1.008 88 N HN 0.311 nan 8.380 nan 0.000 0.424 89 L N -0.170 121.050 121.223 -0.006 0.000 2.408 89 L HA 0.203 4.543 4.340 0.001 0.000 0.215 89 L C 2.508 179.364 176.870 -0.023 0.000 1.081 89 L CA 0.012 54.847 54.840 -0.009 0.000 0.840 89 L CB -0.201 41.855 42.059 -0.004 0.000 1.002 89 L HN -0.005 nan 8.230 nan 0.000 0.468 90 L N 0.271 121.479 121.223 -0.026 0.000 2.127 90 L HA -0.184 4.156 4.340 0.001 0.000 0.211 90 L C 2.835 179.679 176.870 -0.043 0.000 1.089 90 L CA 1.881 56.698 54.840 -0.039 0.000 0.757 90 L CB -1.022 41.019 42.059 -0.030 0.000 0.899 90 L HN 0.464 nan 8.230 nan 0.000 0.434 91 T N -3.496 111.040 114.554 -0.029 0.000 2.821 91 T HA -0.228 4.123 4.350 0.001 0.000 0.267 91 T C 1.771 176.452 174.700 -0.032 0.000 1.046 91 T CA 0.983 63.067 62.100 -0.026 0.000 1.139 91 T CB -0.269 68.589 68.868 -0.015 0.000 0.871 91 T HN 0.371 nan 8.240 nan 0.000 0.454 92 Q N 0.907 120.689 119.800 -0.030 0.000 2.170 92 Q HA 0.040 4.380 4.340 0.001 0.000 0.203 92 Q C 2.433 178.399 176.000 -0.058 0.000 0.976 92 Q CA 1.503 57.290 55.803 -0.027 0.000 0.858 92 Q CB -0.442 28.290 28.738 -0.010 0.000 0.907 92 Q HN 0.823 nan 8.270 nan 0.000 0.433 93 I N -3.979 116.523 120.570 -0.113 0.000 3.578 93 I HA 0.261 4.431 4.170 0.001 0.000 0.295 93 I C 0.965 176.951 176.117 -0.218 0.000 1.280 93 I CA 0.714 61.855 61.300 -0.264 0.000 1.347 93 I CB -0.287 37.486 38.000 -0.379 0.000 1.051 93 I HN 0.187 nan 8.210 nan 0.000 0.460 94 G N 1.828 110.561 108.800 -0.113 0.000 2.160 94 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 94 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 94 G C 0.277 175.136 174.900 -0.068 0.000 1.022 94 G CA 0.123 45.179 45.100 -0.072 0.000 0.741 94 G HN 0.633 nan 8.290 nan 0.000 0.508 95 C N 2.075 121.329 119.300 -0.076 0.000 2.648 95 C HA 0.722 5.182 4.460 0.001 0.000 0.419 95 C C 1.244 176.216 174.990 -0.030 0.000 1.352 95 C CA 0.821 59.806 59.018 -0.055 0.000 1.816 95 C CB -0.598 27.106 27.740 -0.061 0.000 2.598 95 C HN 1.136 nan 8.230 nan 0.000 0.598 96 T N 4.849 119.392 114.554 -0.018 0.000 2.916 96 T HA 0.614 4.964 4.350 0.001 0.000 0.292 96 T C -0.867 173.838 174.700 0.008 0.000 1.055 96 T CA -0.886 61.211 62.100 -0.006 0.000 1.009 96 T CB 1.435 70.299 68.868 -0.006 0.000 1.118 96 T HN 0.642 nan 8.240 nan 0.000 0.497 97 L N 2.119 123.355 121.223 0.022 0.000 2.309 97 L HA 0.613 4.953 4.340 0.001 0.000 0.282 97 L C -0.731 176.183 176.870 0.073 0.000 1.036 97 L CA -0.413 54.457 54.840 0.050 0.000 0.806 97 L CB 0.937 43.028 42.059 0.053 0.000 1.220 97 L HN 0.770 nan 8.230 nan 0.000 0.429 98 N N 5.018 123.776 118.700 0.097 0.000 2.235 98 N HA 0.635 5.376 4.740 0.001 0.000 0.293 98 N C -1.368 174.272 175.510 0.217 0.000 1.083 98 N CA -0.214 52.894 53.050 0.096 0.000 0.801 98 N CB 2.638 41.154 38.487 0.047 0.000 1.559 98 N HN 0.540 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.942 119.950 -0.013 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574