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 1dw3_1_C DATA FIRST_RESID 1 DATA SEQUENCE GDTSPAQLIA GYEAAAGAPA DAERGRALFL STQTGGKPDT PSCTTCHGAD DATA SEQUENCE VTRAGQTRTG KEIAPLAPSA TPDRFTDSAR VEKWLGRNcN SVIGRDcTPG DATA SEQUENCE EKADLLAWLA AQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 D N -1.042 119.370 120.400 0.019 0.000 2.349 2 D HA 0.208 4.848 4.640 -0.001 0.000 0.214 2 D C 0.800 177.106 176.300 0.010 0.000 1.063 2 D CA 0.905 54.913 54.000 0.013 0.000 0.847 2 D CB 1.214 42.022 40.800 0.012 0.000 0.933 2 D HN 0.448 nan 8.370 nan 0.000 0.513 3 T N -0.819 113.746 114.554 0.018 0.000 2.612 3 T HA 0.491 4.840 4.350 -0.001 0.000 0.296 3 T C -1.701 173.016 174.700 0.027 0.000 1.148 3 T CA -0.063 62.046 62.100 0.015 0.000 1.077 3 T CB 1.411 70.285 68.868 0.009 0.000 1.591 3 T HN 0.224 nan 8.240 nan 0.000 0.479 4 S N -0.252 115.467 115.700 0.032 0.000 2.625 4 S HA 0.605 5.075 4.470 -0.001 0.000 0.271 4 S C -2.562 172.081 174.600 0.071 0.000 1.161 4 S CA -1.041 57.189 58.200 0.051 0.000 0.820 4 S CB 1.264 64.481 63.200 0.029 0.000 1.137 4 S HN 0.443 nan 8.310 nan 0.000 0.470 5 P HA -0.040 nan 4.420 nan 0.000 0.215 5 P C 1.619 178.939 177.300 0.033 0.000 1.157 5 P CA 2.314 65.476 63.100 0.104 0.000 0.868 5 P CB -0.302 31.487 31.700 0.147 0.000 0.788 6 A N -0.355 122.479 122.820 0.024 0.000 1.902 6 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 6 A C 2.298 179.875 177.584 -0.011 0.000 1.181 6 A CA 1.771 53.811 52.037 0.006 0.000 0.623 6 A CB -1.440 17.563 19.000 0.006 0.000 0.818 6 A HN 0.189 nan 8.150 nan 0.000 0.443 7 Q N -0.475 119.315 119.800 -0.016 0.000 2.084 7 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 7 Q C 2.108 178.052 176.000 -0.093 0.000 0.978 7 Q CA 1.498 57.275 55.803 -0.042 0.000 0.844 7 Q CB -0.331 28.387 28.738 -0.033 0.000 0.898 7 Q HN 0.674 nan 8.270 nan 0.000 0.426 8 L N 0.080 121.244 121.223 -0.099 0.000 2.017 8 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 8 L C 2.292 179.018 176.870 -0.239 0.000 1.073 8 L CA 1.035 55.738 54.840 -0.229 0.000 0.745 8 L CB -0.341 41.667 42.059 -0.085 0.000 0.894 8 L HN 0.264 nan 8.230 nan 0.000 0.432 9 I N -0.236 120.316 120.570 -0.030 0.000 2.179 9 I HA -0.301 3.868 4.170 -0.001 0.000 0.242 9 I C 2.771 178.904 176.117 0.026 0.000 1.088 9 I CA 1.270 62.610 61.300 0.067 0.000 1.357 9 I CB -0.448 37.580 38.000 0.047 0.000 1.051 9 I HN 0.202 nan 8.210 nan 0.000 0.409 10 A N 0.748 123.555 122.820 -0.021 0.000 1.933 10 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 10 A C 2.428 179.989 177.584 -0.038 0.000 1.175 10 A CA 1.922 53.948 52.037 -0.018 0.000 0.628 10 A CB -1.430 17.557 19.000 -0.022 0.000 0.814 10 A HN 0.479 nan 8.150 nan 0.000 0.444 11 G N -1.759 106.969 108.800 -0.119 0.000 2.408 11 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 11 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 11 G C 1.494 176.345 174.900 -0.081 0.000 1.150 11 G CA 1.071 46.081 45.100 -0.151 0.000 0.776 11 G HN 0.641 nan 8.290 nan 0.000 0.542 12 Y N 0.636 120.938 120.300 0.003 0.000 2.220 12 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 12 Y C 2.954 178.856 175.900 0.003 0.000 1.129 12 Y CA 1.025 59.127 58.100 0.003 0.000 1.161 12 Y CB 0.059 38.518 38.460 -0.001 0.000 0.997 12 Y HN 0.237 nan 8.280 nan 0.000 0.522 13 E N 0.374 120.664 120.200 0.150 0.000 2.085 13 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 13 E C 2.406 179.041 176.600 0.059 0.000 0.994 13 E CA 0.948 57.399 56.400 0.085 0.000 0.801 13 E CB -0.251 29.482 29.700 0.055 0.000 0.743 13 E HN 0.474 nan 8.360 nan 0.000 0.453 14 A N 1.417 124.264 122.820 0.045 0.000 1.908 14 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 14 A C 2.374 179.982 177.584 0.040 0.000 1.181 14 A CA 1.819 53.874 52.037 0.030 0.000 0.627 14 A CB -0.627 18.381 19.000 0.012 0.000 0.818 14 A HN 0.304 nan 8.150 nan 0.000 0.445 15 A N -0.653 122.204 122.820 0.062 0.000 2.014 15 A HA 0.307 4.626 4.320 -0.001 0.000 0.218 15 A C 2.341 179.958 177.584 0.055 0.000 1.163 15 A CA 1.661 53.736 52.037 0.063 0.000 0.652 15 A CB -0.661 18.396 19.000 0.095 0.000 0.808 15 A HN 0.989 nan 8.150 nan 0.000 0.449 16 A N -1.717 121.139 122.820 0.061 0.000 2.021 16 A HA 0.383 4.702 4.320 -0.001 0.000 0.216 16 A C 1.951 179.553 177.584 0.030 0.000 1.163 16 A CA 1.365 53.427 52.037 0.043 0.000 0.676 16 A CB -0.814 18.213 19.000 0.045 0.000 0.818 16 A HN 1.830 nan 8.150 nan 0.000 0.453 17 G N -2.445 106.373 108.800 0.030 0.000 2.143 17 G HA2 0.216 4.175 3.960 -0.001 0.000 0.248 17 G HA3 0.216 4.175 3.960 -0.001 0.000 0.248 17 G C 0.191 175.103 174.900 0.020 0.000 0.991 17 G CA 0.603 45.716 45.100 0.022 0.000 0.689 17 G HN 1.902 nan 8.290 nan 0.000 0.522 18 A N -0.695 122.139 122.820 0.024 0.000 2.604 18 A HA 0.890 5.209 4.320 -0.001 0.000 0.295 18 A C -2.810 174.790 177.584 0.026 0.000 1.067 18 A CA -0.782 51.268 52.037 0.021 0.000 0.683 18 A CB 1.751 20.761 19.000 0.017 0.000 1.281 18 A HN 0.260 nan 8.150 nan 0.000 0.407 19 P HA 0.466 nan 4.420 nan 0.000 0.274 19 P C 0.037 177.354 177.300 0.028 0.000 1.237 19 P CA 0.066 63.181 63.100 0.025 0.000 0.793 19 P CB 0.855 32.567 31.700 0.020 0.000 0.977 20 A N 1.424 124.264 122.820 0.034 0.000 2.407 20 A HA 0.245 4.565 4.320 -0.001 0.000 0.248 20 A C 0.153 177.755 177.584 0.031 0.000 1.082 20 A CA 0.130 52.188 52.037 0.035 0.000 0.785 20 A CB -0.274 18.752 19.000 0.043 0.000 1.020 20 A HN 0.552 nan 8.150 nan 0.000 0.489 21 D N 1.532 121.950 120.400 0.029 0.000 2.440 21 D HA 0.486 5.126 4.640 -0.001 0.000 0.252 21 D C 0.830 177.153 176.300 0.038 0.000 1.180 21 D CA 0.213 54.229 54.000 0.027 0.000 0.894 21 D CB 1.382 42.189 40.800 0.012 0.000 1.111 21 D HN 0.451 nan 8.370 nan 0.000 0.544 22 A N 3.656 126.517 122.820 0.068 0.000 2.024 22 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 22 A C 1.820 179.436 177.584 0.053 0.000 1.164 22 A CA 1.529 53.642 52.037 0.128 0.000 0.643 22 A CB -0.301 18.816 19.000 0.195 0.000 0.806 22 A HN 0.699 nan 8.150 nan 0.000 0.451 23 E N -0.219 119.986 120.200 0.009 0.000 2.072 23 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 23 E C 2.233 178.771 176.600 -0.103 0.000 0.985 23 E CA 1.004 57.370 56.400 -0.055 0.000 0.801 23 E CB -0.121 29.565 29.700 -0.022 0.000 0.750 23 E HN 0.609 nan 8.360 nan 0.000 0.452 24 R N -0.341 120.123 120.500 -0.059 0.000 2.092 24 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 24 R C 2.488 178.738 176.300 -0.083 0.000 1.119 24 R CA 1.094 57.157 56.100 -0.062 0.000 0.970 24 R CB -0.401 29.880 30.300 -0.031 0.000 0.864 24 R HN 0.266 nan 8.270 nan 0.000 0.440 25 G N 0.852 109.616 108.800 -0.060 0.000 2.421 25 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 25 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 25 G C 1.410 176.190 174.900 -0.200 0.000 1.171 25 G CA 0.543 45.626 45.100 -0.028 0.000 0.775 25 G HN 0.252 nan 8.290 nan 0.000 0.543 26 R N 0.611 120.766 120.500 -0.575 0.000 2.091 26 R HA -0.037 4.303 4.340 -0.001 0.000 0.238 26 R C 2.784 178.745 176.300 -0.564 0.000 1.136 26 R CA 1.668 57.026 56.100 -1.237 0.000 0.959 26 R CB -0.411 29.024 30.300 -1.441 0.000 0.856 26 R HN 0.287 nan 8.270 nan 0.000 0.437 27 A N 0.996 123.624 122.820 -0.319 0.000 1.898 27 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 27 A C 2.029 179.543 177.584 -0.117 0.000 1.181 27 A CA 1.126 53.055 52.037 -0.181 0.000 0.620 27 A CB -0.556 18.370 19.000 -0.123 0.000 0.819 27 A HN 0.388 nan 8.150 nan 0.000 0.442 28 L N -1.570 119.601 121.223 -0.088 0.000 2.017 28 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 28 L C 2.190 179.054 176.870 -0.010 0.000 1.073 28 L CA 2.159 56.975 54.840 -0.039 0.000 0.745 28 L CB -0.831 41.220 42.059 -0.014 0.000 0.894 28 L HN 0.422 nan 8.230 nan 0.000 0.432 29 F N -0.421 119.449 119.950 -0.134 0.000 2.134 29 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 29 F C 2.024 177.788 175.800 -0.061 0.000 1.097 29 F CA 1.695 59.659 58.000 -0.061 0.000 1.264 29 F CB -0.074 38.908 39.000 -0.030 0.000 1.001 29 F HN 0.029 nan 8.300 nan 0.000 0.479 30 L N -0.050 121.203 121.223 0.050 0.000 2.478 30 L HA 0.005 4.345 4.340 -0.001 0.000 0.223 30 L C 1.298 178.141 176.870 -0.046 0.000 1.140 30 L CA 0.180 55.028 54.840 0.013 0.000 0.842 30 L CB -0.986 41.059 42.059 -0.023 0.000 0.953 30 L HN 0.135 nan 8.230 nan 0.000 0.452 31 S N -0.815 114.846 115.700 -0.066 0.000 2.584 31 S HA 0.109 4.579 4.470 -0.001 0.000 0.270 31 S C 0.304 174.867 174.600 -0.061 0.000 1.346 31 S CA -0.531 57.634 58.200 -0.059 0.000 1.018 31 S CB 0.887 64.054 63.200 -0.056 0.000 0.899 31 S HN 0.044 nan 8.310 nan 0.000 0.542 32 T N 3.075 117.602 114.554 -0.046 0.000 2.733 32 T HA 0.345 4.694 4.350 -0.001 0.000 0.294 32 T C -0.359 174.318 174.700 -0.038 0.000 0.956 32 T CA -0.527 61.548 62.100 -0.041 0.000 0.987 32 T CB 0.732 69.582 68.868 -0.030 0.000 0.920 32 T HN 0.533 nan 8.240 nan 0.000 0.470 33 Q N 1.647 121.422 119.800 -0.041 0.000 2.266 33 Q HA 0.394 4.733 4.340 -0.001 0.000 0.261 33 Q C 0.891 176.875 176.000 -0.027 0.000 0.985 33 Q CA -0.408 55.375 55.803 -0.034 0.000 0.873 33 Q CB 1.882 30.598 28.738 -0.038 0.000 1.306 33 Q HN 0.833 nan 8.270 nan 0.000 0.447 34 T N -3.182 111.359 114.554 -0.022 0.000 3.044 34 T HA 0.225 4.574 4.350 -0.001 0.000 0.260 34 T C 1.041 175.732 174.700 -0.015 0.000 1.019 34 T CA 0.284 62.373 62.100 -0.017 0.000 0.921 34 T CB 0.259 69.118 68.868 -0.015 0.000 1.053 34 T HN 0.623 nan 8.240 nan 0.000 0.533 35 G N 0.143 108.934 108.800 -0.015 0.000 3.159 35 G HA2 0.576 4.536 3.960 -0.001 0.000 0.232 35 G HA3 0.576 4.536 3.960 -0.001 0.000 0.232 35 G C 0.624 175.518 174.900 -0.011 0.000 1.116 35 G CA 0.049 45.141 45.100 -0.013 0.000 0.767 35 G HN 0.655 nan 8.290 nan 0.000 0.547 36 G N 0.048 108.841 108.800 -0.012 0.000 3.194 36 G HA2 0.402 4.362 3.960 -0.001 0.000 0.160 36 G HA3 0.402 4.362 3.960 -0.001 0.000 0.160 36 G C -0.521 174.374 174.900 -0.008 0.000 1.267 36 G CA -0.355 44.739 45.100 -0.009 0.000 0.962 36 G HN 0.191 nan 8.290 nan 0.000 0.612 37 K N 1.593 121.990 120.400 -0.006 0.000 2.382 37 K HA 0.237 4.557 4.320 -0.001 0.000 0.275 37 K C -1.262 175.333 176.600 -0.008 0.000 1.009 37 K CA -0.640 55.644 56.287 -0.005 0.000 0.970 37 K CB 1.586 34.086 32.500 -0.000 0.000 0.934 37 K HN 0.404 nan 8.250 nan 0.000 0.479 38 P HA -0.193 nan 4.420 nan 0.000 0.220 38 P C 0.702 177.995 177.300 -0.011 0.000 1.148 38 P CA 1.238 64.332 63.100 -0.009 0.000 0.803 38 P CB 0.124 31.820 31.700 -0.007 0.000 0.782 39 D N -0.429 119.965 120.400 -0.009 0.000 2.340 39 D HA -0.039 4.601 4.640 -0.001 0.000 0.220 39 D C 0.150 176.440 176.300 -0.016 0.000 1.039 39 D CA 0.596 54.590 54.000 -0.011 0.000 0.866 39 D CB -0.808 39.988 40.800 -0.007 0.000 0.913 39 D HN 0.178 nan 8.370 nan 0.000 0.523 40 T N -1.593 112.950 114.554 -0.018 0.000 3.327 40 T HA 0.339 4.689 4.350 -0.001 0.000 0.373 40 T C -2.117 172.562 174.700 -0.034 0.000 1.589 40 T CA -1.401 60.683 62.100 -0.028 0.000 1.497 40 T CB 1.721 70.576 68.868 -0.022 0.000 1.032 40 T HN -0.234 nan 8.240 nan 0.000 0.640 41 P HA 0.059 nan 4.420 nan 0.000 0.222 41 P C 0.468 177.733 177.300 -0.059 0.000 1.147 41 P CA 0.606 63.682 63.100 -0.040 0.000 0.790 41 P CB 0.372 32.052 31.700 -0.033 0.000 0.780 42 S N -2.831 112.821 115.700 -0.080 0.000 2.607 42 S HA 0.316 4.786 4.470 -0.001 0.000 0.273 42 S C 1.074 175.559 174.600 -0.192 0.000 1.148 42 S CA -0.647 57.476 58.200 -0.129 0.000 0.833 42 S CB 0.444 63.578 63.200 -0.110 0.000 1.130 42 S HN -0.001 nan 8.310 nan 0.000 0.470 43 C N 1.463 120.554 119.300 -0.348 0.000 2.413 43 C HA -0.023 4.437 4.460 -0.001 0.000 0.277 43 C C 2.730 177.493 174.990 -0.379 0.000 1.265 43 C CA 1.450 60.166 59.018 -0.504 0.000 1.752 43 C CB -1.562 25.323 27.740 -1.424 0.000 1.998 43 C HN 0.969 nan 8.230 nan 0.000 0.489 44 T N 0.583 114.943 114.554 -0.324 0.000 2.897 44 T HA -0.147 4.203 4.350 -0.001 0.000 0.271 44 T C 1.720 176.407 174.700 -0.023 0.000 1.084 44 T CA 1.924 63.997 62.100 -0.044 0.000 1.123 44 T CB -0.340 68.514 68.868 -0.023 0.000 0.865 44 T HN 0.651 nan 8.240 nan 0.000 0.496 45 T N 0.367 114.877 114.554 -0.074 0.000 2.699 45 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 45 T C 2.112 176.765 174.700 -0.079 0.000 1.036 45 T CA 1.534 63.597 62.100 -0.062 0.000 1.147 45 T CB -0.397 68.432 68.868 -0.066 0.000 0.862 45 T HN 0.503 nan 8.240 nan 0.000 0.446 46 C N -0.346 118.866 119.300 -0.147 0.000 2.609 46 C HA 0.188 4.648 4.460 -0.001 0.000 0.305 46 C C 2.339 177.191 174.990 -0.231 0.000 1.319 46 C CA -0.418 58.455 59.018 -0.242 0.000 1.793 46 C CB -0.646 26.851 27.740 -0.407 0.000 2.260 46 C HN 0.596 nan 8.230 nan 0.000 0.535 47 H N 0.789 119.908 119.070 0.081 0.000 2.563 47 H HA 0.282 4.837 4.556 -0.001 0.000 0.264 47 H C 1.563 177.000 175.328 0.182 0.000 0.957 47 H CA 1.231 57.383 56.048 0.174 0.000 1.173 47 H CB -0.147 29.842 29.762 0.378 0.000 1.420 47 H HN 0.552 nan 8.280 nan 0.000 0.551 48 G N 0.171 109.105 108.800 0.223 0.000 2.828 48 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.463 48 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.463 48 G C 0.890 175.973 174.900 0.305 0.000 1.394 48 G CA 0.189 45.406 45.100 0.196 0.000 0.862 48 G HN 0.466 nan 8.290 nan 0.000 0.540 49 A N -0.818 122.142 122.820 0.234 0.000 2.081 49 A HA 0.387 4.707 4.320 -0.001 0.000 0.214 49 A C 1.113 178.857 177.584 0.267 0.000 1.158 49 A CA 1.932 54.130 52.037 0.269 0.000 0.724 49 A CB 0.066 19.167 19.000 0.168 0.000 0.826 49 A HN 0.974 nan 8.150 nan 0.000 0.463 50 D N 0.308 120.821 120.400 0.188 0.000 2.427 50 D HA 0.296 4.936 4.640 -0.001 0.000 0.226 50 D C 0.984 177.337 176.300 0.088 0.000 1.076 50 D CA -0.003 54.072 54.000 0.125 0.000 0.849 50 D CB 1.519 42.367 40.800 0.080 0.000 1.052 50 D HN 0.123 nan 8.370 nan 0.000 0.515 51 V N 1.967 121.890 119.914 0.015 0.000 3.573 51 V HA 0.000 4.120 4.120 -0.001 0.000 0.270 51 V C 1.666 177.719 176.094 -0.068 0.000 1.221 51 V CA 1.342 63.619 62.300 -0.039 0.000 1.163 51 V CB -1.128 30.575 31.823 -0.200 0.000 0.847 51 V HN 0.618 nan 8.190 nan 0.000 0.468 52 T N -1.968 112.547 114.554 -0.064 0.000 3.118 52 T HA 0.142 4.492 4.350 -0.001 0.000 0.260 52 T C 0.943 175.628 174.700 -0.025 0.000 1.139 52 T CA 0.068 62.133 62.100 -0.058 0.000 1.085 52 T CB -0.153 68.681 68.868 -0.058 0.000 0.934 52 T HN 0.523 nan 8.240 nan 0.000 0.518 53 R N 0.982 121.484 120.500 0.003 0.000 2.674 53 R HA 0.780 5.120 4.340 -0.001 0.000 0.266 53 R C 0.105 176.420 176.300 0.025 0.000 1.016 53 R CA -0.584 55.524 56.100 0.014 0.000 1.062 53 R CB 0.896 31.212 30.300 0.026 0.000 1.142 53 R HN 0.285 nan 8.270 nan 0.000 0.517 54 A N 0.582 123.413 122.820 0.017 0.000 2.425 54 A HA 0.517 4.837 4.320 -0.001 0.000 0.242 54 A C 0.560 178.167 177.584 0.038 0.000 1.077 54 A CA 0.426 52.475 52.037 0.020 0.000 0.781 54 A CB 0.233 19.236 19.000 0.004 0.000 1.020 54 A HN 0.760 nan 8.150 nan 0.000 0.494 55 G N -0.449 108.377 108.800 0.043 0.000 3.119 55 G HA2 0.649 4.609 3.960 -0.001 0.000 0.206 55 G HA3 0.649 4.609 3.960 -0.001 0.000 0.206 55 G C -0.774 174.116 174.900 -0.017 0.000 1.313 55 G CA 0.160 45.279 45.100 0.032 0.000 1.010 55 G HN 1.293 nan 8.290 nan 0.000 0.578 56 Q N -0.818 118.945 119.800 -0.061 0.000 2.666 56 Q HA 0.324 4.664 4.340 -0.001 0.000 0.276 56 Q C -0.505 175.441 176.000 -0.090 0.000 0.952 56 Q CA -0.431 55.334 55.803 -0.064 0.000 0.850 56 Q CB 0.228 28.946 28.738 -0.033 0.000 1.512 56 Q HN 0.938 nan 8.270 nan 0.000 0.395 57 T N -0.501 114.009 114.554 -0.073 0.000 2.667 57 T HA 0.336 4.686 4.350 -0.001 0.000 0.305 57 T C 1.140 175.815 174.700 -0.043 0.000 1.022 57 T CA 0.165 62.226 62.100 -0.064 0.000 0.995 57 T CB 0.622 69.472 68.868 -0.031 0.000 1.026 57 T HN 0.689 nan 8.240 nan 0.000 0.527 58 R N -0.026 120.457 120.500 -0.028 0.000 2.152 58 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 58 R C 2.447 178.741 176.300 -0.010 0.000 1.117 58 R CA 1.686 57.776 56.100 -0.017 0.000 0.981 58 R CB -0.625 29.671 30.300 -0.007 0.000 0.870 58 R HN 0.923 nan 8.270 nan 0.000 0.451 59 T N -4.070 110.481 114.554 -0.006 0.000 3.086 59 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 59 T C 1.229 175.925 174.700 -0.005 0.000 1.074 59 T CA 0.409 62.508 62.100 -0.002 0.000 0.988 59 T CB 1.019 69.889 68.868 0.004 0.000 0.988 59 T HN 0.351 nan 8.240 nan 0.000 0.530 60 G N 0.291 109.084 108.800 -0.011 0.000 2.176 60 G HA2 0.043 4.003 3.960 -0.001 0.000 0.232 60 G HA3 0.043 4.003 3.960 -0.001 0.000 0.232 60 G C 0.207 175.100 174.900 -0.012 0.000 0.986 60 G CA 0.052 45.145 45.100 -0.012 0.000 0.643 60 G HN 1.011 nan 8.290 nan 0.000 0.522 61 K N 0.699 121.092 120.400 -0.013 0.000 2.298 61 K HA 0.710 5.029 4.320 -0.001 0.000 0.280 61 K C 0.366 176.953 176.600 -0.022 0.000 1.032 61 K CA 0.611 56.890 56.287 -0.012 0.000 0.958 61 K CB 0.679 33.175 32.500 -0.006 0.000 0.978 61 K HN 1.398 nan 8.250 nan 0.000 0.472 62 E N 1.852 122.040 120.200 -0.019 0.000 2.384 62 E HA 0.354 4.703 4.350 -0.001 0.000 0.266 62 E C -0.389 176.192 176.600 -0.032 0.000 1.012 62 E CA -0.114 56.274 56.400 -0.021 0.000 0.901 62 E CB 0.141 29.832 29.700 -0.014 0.000 0.967 62 E HN 0.448 nan 8.360 nan 0.000 0.435 63 I N 2.929 123.478 120.570 -0.034 0.000 2.433 63 I HA 0.572 4.742 4.170 -0.001 0.000 0.292 63 I C 0.646 176.752 176.117 -0.018 0.000 1.001 63 I CA -1.094 60.181 61.300 -0.042 0.000 1.119 63 I CB 1.776 39.743 38.000 -0.054 0.000 1.289 63 I HN 0.791 nan 8.210 nan 0.000 0.438 64 A N 7.401 130.201 122.820 -0.034 0.000 2.466 64 A HA 0.424 4.743 4.320 -0.001 0.000 0.238 64 A C -2.338 175.232 177.584 -0.023 0.000 1.074 64 A CA -0.918 51.097 52.037 -0.036 0.000 0.774 64 A CB -0.641 18.323 19.000 -0.059 0.000 1.015 64 A HN 0.439 nan 8.150 nan 0.000 0.498 65 P HA -0.011 nan 4.420 nan 0.000 0.264 65 P C 0.615 177.868 177.300 -0.079 0.000 1.179 65 P CA 0.166 63.247 63.100 -0.030 0.000 0.763 65 P CB 0.351 32.022 31.700 -0.048 0.000 0.806 66 L N 1.176 122.351 121.223 -0.080 0.000 2.418 66 L HA 0.052 4.392 4.340 -0.001 0.000 0.218 66 L C 1.120 177.882 176.870 -0.180 0.000 1.125 66 L CA 0.296 55.044 54.840 -0.155 0.000 0.835 66 L CB -0.325 41.630 42.059 -0.172 0.000 0.953 66 L HN 0.402 nan 8.230 nan 0.000 0.454 67 A N 0.372 123.093 122.820 -0.166 0.000 2.488 67 A HA 0.206 4.526 4.320 -0.001 0.000 0.249 67 A C -1.660 175.820 177.584 -0.173 0.000 1.083 67 A CA -1.014 50.920 52.037 -0.171 0.000 0.768 67 A CB 0.061 18.957 19.000 -0.174 0.000 1.017 67 A HN 0.006 nan 8.150 nan 0.000 0.496 68 P HA -0.157 nan 4.420 nan 0.000 0.220 68 P C 1.679 178.913 177.300 -0.111 0.000 1.148 68 P CA 1.774 64.784 63.100 -0.149 0.000 0.803 68 P CB 0.082 31.738 31.700 -0.073 0.000 0.782 69 S N -0.861 114.779 115.700 -0.099 0.000 2.419 69 S HA -0.094 4.376 4.470 -0.001 0.000 0.233 69 S C 1.903 176.456 174.600 -0.079 0.000 1.016 69 S CA 1.268 59.419 58.200 -0.081 0.000 0.974 69 S CB -1.069 62.084 63.200 -0.080 0.000 0.786 69 S HN 0.138 nan 8.310 nan 0.000 0.492 70 A N 0.489 123.254 122.820 -0.091 0.000 2.035 70 A HA 0.392 4.712 4.320 -0.001 0.000 0.208 70 A C 1.047 178.579 177.584 -0.086 0.000 1.206 70 A CA 0.517 52.507 52.037 -0.078 0.000 0.773 70 A CB 0.241 19.197 19.000 -0.074 0.000 0.878 70 A HN 0.432 nan 8.150 nan 0.000 0.469 71 T N 1.304 115.789 114.554 -0.115 0.000 3.064 71 T HA 0.372 4.722 4.350 -0.001 0.000 0.367 71 T C -2.374 172.237 174.700 -0.148 0.000 1.202 71 T CA -0.885 61.139 62.100 -0.127 0.000 1.133 71 T CB 1.568 70.344 68.868 -0.154 0.000 1.074 71 T HN -0.001 nan 8.240 nan 0.000 0.519 72 P HA -0.125 nan 4.420 nan 0.000 0.217 72 P C 1.025 178.257 177.300 -0.114 0.000 1.148 72 P CA 1.023 64.064 63.100 -0.099 0.000 0.828 72 P CB 0.133 31.793 31.700 -0.067 0.000 0.783 73 D N -2.140 118.187 120.400 -0.123 0.000 2.460 73 D HA 0.019 4.659 4.640 -0.001 0.000 0.229 73 D C 0.295 176.482 176.300 -0.187 0.000 1.170 73 D CA -0.122 53.809 54.000 -0.115 0.000 0.827 73 D CB -0.188 40.569 40.800 -0.072 0.000 0.973 73 D HN -0.018 nan 8.370 nan 0.000 0.496 74 R N 0.424 120.722 120.500 -0.337 0.000 2.679 74 R HA 0.051 4.391 4.340 -0.001 0.000 0.268 74 R C 0.382 176.350 176.300 -0.552 0.000 1.044 74 R CA -0.251 55.433 56.100 -0.692 0.000 1.105 74 R CB -0.303 29.274 30.300 -1.205 0.000 0.989 74 R HN 0.155 nan 8.270 nan 0.000 0.447 75 F N -1.022 118.930 119.950 0.004 0.000 3.067 75 F HA -0.244 4.283 4.527 -0.000 0.000 0.279 75 F C 1.170 176.981 175.800 0.018 0.000 0.945 75 F CA 1.216 59.230 58.000 0.023 0.000 0.948 75 F CB -2.776 36.234 39.000 0.017 0.000 0.898 75 F HN 0.626 nan 8.300 nan 0.000 0.746 76 T N -5.095 109.518 114.554 0.098 0.000 3.043 76 T HA 0.212 4.562 4.350 -0.001 0.000 0.272 76 T C 0.034 174.770 174.700 0.061 0.000 0.990 76 T CA 0.324 62.461 62.100 0.062 0.000 0.897 76 T CB 0.761 69.640 68.868 0.017 0.000 1.111 76 T HN 0.297 nan 8.240 nan 0.000 0.529 77 D N 0.940 121.390 120.400 0.084 0.000 2.462 77 D HA 0.411 5.050 4.640 -0.001 0.000 0.245 77 D C 0.715 177.078 176.300 0.105 0.000 1.122 77 D CA -0.326 53.723 54.000 0.081 0.000 0.864 77 D CB 2.111 42.959 40.800 0.081 0.000 1.098 77 D HN 0.020 nan 8.370 nan 0.000 0.541 78 S N 2.234 117.982 115.700 0.080 0.000 2.370 78 S HA -0.179 4.291 4.470 -0.001 0.000 0.226 78 S C 1.999 176.659 174.600 0.100 0.000 1.033 78 S CA 1.339 59.588 58.200 0.081 0.000 1.011 78 S CB -0.004 63.218 63.200 0.036 0.000 0.852 78 S HN 0.668 nan 8.310 nan 0.000 0.457 79 A N 1.819 124.686 122.820 0.079 0.000 1.933 79 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 79 A C 2.110 179.753 177.584 0.098 0.000 1.175 79 A CA 1.722 53.801 52.037 0.070 0.000 0.628 79 A CB -0.536 18.492 19.000 0.046 0.000 0.814 79 A HN 0.480 nan 8.150 nan 0.000 0.444 80 R N -0.458 120.129 120.500 0.144 0.000 2.075 80 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 80 R C 1.843 178.341 176.300 0.329 0.000 1.126 80 R CA 1.654 57.899 56.100 0.241 0.000 0.963 80 R CB -0.468 29.986 30.300 0.257 0.000 0.858 80 R HN 0.230 nan 8.270 nan 0.000 0.435 81 V N 1.620 121.706 119.914 0.286 0.000 2.287 81 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 81 V C 2.273 178.527 176.094 0.266 0.000 1.053 81 V CA 1.955 64.446 62.300 0.319 0.000 1.027 81 V CB -0.432 31.576 31.823 0.308 0.000 0.646 81 V HN 0.392 nan 8.190 nan 0.000 0.447 82 E N -0.033 120.287 120.200 0.199 0.000 2.106 82 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 82 E C 2.217 178.862 176.600 0.074 0.000 0.984 82 E CA 1.016 57.504 56.400 0.146 0.000 0.806 82 E CB -0.192 29.579 29.700 0.119 0.000 0.750 82 E HN 0.600 nan 8.360 nan 0.000 0.458 83 K N 0.159 120.569 120.400 0.017 0.000 2.009 83 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 83 K C 1.980 178.457 176.600 -0.205 0.000 1.049 83 K CA 1.602 57.790 56.287 -0.165 0.000 0.929 83 K CB -0.253 32.072 32.500 -0.292 0.000 0.714 83 K HN 0.093 nan 8.250 nan 0.000 0.440 84 W N 1.116 122.468 121.300 0.087 0.000 2.418 84 W HA -0.014 4.646 4.660 -0.001 0.000 0.292 84 W C 2.032 178.607 176.519 0.094 0.000 1.213 84 W CA 0.240 57.645 57.345 0.099 0.000 1.283 84 W CB -0.114 29.425 29.460 0.132 0.000 1.119 84 W HN 0.071 nan 8.180 nan 0.000 0.542 85 L N -0.210 121.182 121.223 0.282 0.000 2.093 85 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 85 L C 2.683 179.612 176.870 0.100 0.000 1.085 85 L CA 1.423 56.364 54.840 0.169 0.000 0.755 85 L CB -1.346 40.773 42.059 0.101 0.000 0.904 85 L HN 0.127 nan 8.230 nan 0.000 0.435 86 G N -0.081 108.758 108.800 0.065 0.000 2.459 86 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 86 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 86 G C 1.711 176.624 174.900 0.022 0.000 1.183 86 G CA 0.538 45.651 45.100 0.022 0.000 0.776 86 G HN 0.270 nan 8.290 nan 0.000 0.552 87 R N 0.158 120.669 120.500 0.018 0.000 2.062 87 R HA -0.035 4.305 4.340 -0.001 0.000 0.231 87 R C 2.474 178.833 176.300 0.099 0.000 1.136 87 R CA 1.360 57.480 56.100 0.033 0.000 0.948 87 R CB -0.416 29.882 30.300 -0.004 0.000 0.845 87 R HN 0.244 nan 8.270 nan 0.000 0.430 88 N N 0.547 119.352 118.700 0.175 0.000 2.188 88 N HA -0.111 4.629 4.740 -0.001 0.000 0.184 88 N C 1.871 177.434 175.510 0.089 0.000 1.018 88 N CA 1.108 54.258 53.050 0.166 0.000 0.858 88 N CB -0.493 38.162 38.487 0.280 0.000 0.989 88 N HN 0.234 nan 8.380 nan 0.000 0.426 89 c N 0.783 119.426 118.600 0.071 0.000 2.453 89 c HA -0.020 4.550 4.570 -0.001 0.000 0.277 89 c C 2.501 176.602 174.090 0.018 0.000 1.262 89 c CA 0.279 56.628 56.329 0.033 0.000 1.718 89 c CB -1.423 41.097 42.510 0.018 0.000 2.031 89 c HN 0.503 nan 8.230 nan 0.000 0.480 90 N N 1.061 119.773 118.700 0.021 0.000 2.069 90 N HA -0.130 4.610 4.740 -0.001 0.000 0.191 90 N C 1.878 177.395 175.510 0.011 0.000 1.031 90 N CA 1.931 54.988 53.050 0.011 0.000 0.852 90 N CB -0.148 38.344 38.487 0.009 0.000 1.018 90 N HN 0.422 nan 8.380 nan 0.000 0.423 91 S N -0.328 115.385 115.700 0.021 0.000 2.356 91 S HA -0.081 4.389 4.470 -0.001 0.000 0.223 91 S C 2.109 176.711 174.600 0.003 0.000 1.032 91 S CA 0.937 59.147 58.200 0.016 0.000 1.005 91 S CB -0.325 62.893 63.200 0.029 0.000 0.867 91 S HN 0.093 nan 8.310 nan 0.000 0.449 92 V N 1.536 121.450 119.914 -0.001 0.000 2.302 92 V HA -0.001 4.119 4.120 -0.001 0.000 0.243 92 V C 2.011 178.092 176.094 -0.022 0.000 1.036 92 V CA 1.436 63.724 62.300 -0.021 0.000 1.020 92 V CB -0.507 31.292 31.823 -0.039 0.000 0.657 92 V HN 0.410 nan 8.190 nan 0.000 0.453 93 I N -0.240 120.320 120.570 -0.016 0.000 2.867 93 I HA 0.244 4.414 4.170 -0.001 0.000 0.265 93 I C 1.853 177.962 176.117 -0.013 0.000 1.162 93 I CA 1.127 62.417 61.300 -0.018 0.000 1.471 93 I CB 0.105 38.094 38.000 -0.017 0.000 1.123 93 I HN 0.509 nan 8.210 nan 0.000 0.440 94 G N 1.801 110.596 108.800 -0.008 0.000 2.184 94 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.206 94 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.206 94 G C 0.355 175.252 174.900 -0.006 0.000 0.995 94 G CA 0.098 45.194 45.100 -0.007 0.000 0.651 94 G HN 0.479 nan 8.290 nan 0.000 0.511 95 R N -0.654 119.842 120.500 -0.006 0.000 2.781 95 R HA 0.656 4.996 4.340 -0.001 0.000 0.268 95 R C -1.653 174.644 176.300 -0.005 0.000 1.047 95 R CA -1.048 55.048 56.100 -0.006 0.000 0.925 95 R CB 0.350 30.645 30.300 -0.008 0.000 1.246 95 R HN -0.046 nan 8.270 nan 0.000 0.456 96 D N 0.261 120.657 120.400 -0.007 0.000 2.382 96 D HA 0.154 4.794 4.640 -0.001 0.000 0.240 96 D C -0.149 176.140 176.300 -0.019 0.000 1.146 96 D CA -0.239 53.756 54.000 -0.009 0.000 0.897 96 D CB 0.663 41.458 40.800 -0.009 0.000 1.197 96 D HN 0.369 nan 8.370 nan 0.000 0.432 97 c N 1.322 119.904 118.600 -0.029 0.000 2.644 97 c HA 0.309 4.879 4.570 -0.001 0.000 0.417 97 c C 1.283 175.334 174.090 -0.065 0.000 1.304 97 c CA -0.504 55.796 56.329 -0.049 0.000 2.035 97 c CB -0.239 42.232 42.510 -0.065 0.000 2.673 97 c HN 0.637 nan 8.230 nan 0.000 0.602 98 T N 1.536 116.055 114.554 -0.059 0.000 2.828 98 T HA 0.212 4.562 4.350 -0.001 0.000 0.290 98 T C -1.692 172.951 174.700 -0.094 0.000 1.019 98 T CA -1.065 61.004 62.100 -0.052 0.000 1.031 98 T CB 0.594 69.443 68.868 -0.030 0.000 1.001 98 T HN 0.465 nan 8.240 nan 0.000 0.531 99 P HA 0.015 nan 4.420 nan 0.000 0.215 99 P C 1.832 179.100 177.300 -0.054 0.000 1.153 99 P CA 1.362 64.426 63.100 -0.060 0.000 0.853 99 P CB -0.544 31.204 31.700 0.080 0.000 0.788 100 G N 0.078 108.867 108.800 -0.018 0.000 2.422 100 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 100 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 100 G C 1.465 176.344 174.900 -0.035 0.000 1.146 100 G CA 0.600 45.695 45.100 -0.008 0.000 0.769 100 G HN 0.290 nan 8.290 nan 0.000 0.547 101 E N 0.339 120.503 120.200 -0.060 0.000 2.072 101 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 101 E C 2.521 179.063 176.600 -0.097 0.000 0.982 101 E CA 0.810 57.175 56.400 -0.059 0.000 0.803 101 E CB -0.027 29.642 29.700 -0.051 0.000 0.755 101 E HN 0.369 nan 8.360 nan 0.000 0.453 102 K N 0.746 121.017 120.400 -0.214 0.000 2.026 102 K HA -0.138 4.182 4.320 -0.001 0.000 0.208 102 K C 2.256 178.728 176.600 -0.212 0.000 1.048 102 K CA 1.189 57.255 56.287 -0.368 0.000 0.929 102 K CB -0.197 31.739 32.500 -0.941 0.000 0.713 102 K HN 0.051 nan 8.250 nan 0.000 0.439 103 A N 2.213 124.980 122.820 -0.087 0.000 1.865 103 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 103 A C 1.707 179.309 177.584 0.029 0.000 1.191 103 A CA 2.055 54.134 52.037 0.071 0.000 0.623 103 A CB -0.571 18.494 19.000 0.108 0.000 0.826 103 A HN 0.192 nan 8.150 nan 0.000 0.444 104 D N 0.049 120.456 120.400 0.013 0.000 2.104 104 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 104 D C 1.946 178.279 176.300 0.056 0.000 0.994 104 D CA 1.217 55.234 54.000 0.029 0.000 0.830 104 D CB -0.447 40.360 40.800 0.012 0.000 0.959 104 D HN 0.448 nan 8.370 nan 0.000 0.452 105 L N 0.149 121.395 121.223 0.038 0.000 2.017 105 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 105 L C 2.574 179.461 176.870 0.029 0.000 1.073 105 L CA 0.766 55.659 54.840 0.088 0.000 0.745 105 L CB -0.261 41.846 42.059 0.080 0.000 0.894 105 L HN 0.045 nan 8.230 nan 0.000 0.432 106 L N -0.998 120.178 121.223 -0.079 0.000 2.156 106 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 106 L C 2.804 179.589 176.870 -0.140 0.000 1.095 106 L CA 0.759 55.452 54.840 -0.245 0.000 0.770 106 L CB -0.615 41.305 42.059 -0.232 0.000 0.914 106 L HN 0.233 nan 8.230 nan 0.000 0.439 107 A N -0.374 122.435 122.820 -0.018 0.000 1.902 107 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 107 A C 1.994 179.606 177.584 0.047 0.000 1.181 107 A CA 1.691 53.738 52.037 0.017 0.000 0.623 107 A CB -0.890 18.141 19.000 0.051 0.000 0.818 107 A HN 0.631 nan 8.150 nan 0.000 0.443 108 W N 0.413 121.656 121.300 -0.096 0.000 2.407 108 W HA -0.020 4.640 4.660 0.000 0.000 0.305 108 W C 1.747 178.189 176.519 -0.128 0.000 1.196 108 W CA 1.520 58.806 57.345 -0.098 0.000 1.311 108 W CB -0.368 29.033 29.460 -0.098 0.000 1.135 108 W HN 0.220 nan 8.180 nan 0.000 0.514 109 L N 0.769 121.836 121.223 -0.261 0.000 2.046 109 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 109 L C 2.645 179.373 176.870 -0.237 0.000 1.077 109 L CA 1.518 56.092 54.840 -0.443 0.000 0.747 109 L CB -1.319 40.557 42.059 -0.305 0.000 0.896 109 L HN 0.096 nan 8.230 nan 0.000 0.432 110 A N -0.293 122.442 122.820 -0.141 0.000 2.121 110 A HA -0.003 4.317 4.320 -0.001 0.000 0.218 110 A C 2.254 179.798 177.584 -0.066 0.000 1.154 110 A CA 1.367 53.414 52.037 0.016 0.000 0.679 110 A CB -0.458 18.548 19.000 0.011 0.000 0.795 110 A HN 0.393 nan 8.150 nan 0.000 0.458 111 A N -1.347 121.377 122.820 -0.160 0.000 2.251 111 A HA 0.268 4.588 4.320 -0.001 0.000 0.209 111 A C 1.059 178.513 177.584 -0.217 0.000 1.187 111 A CA 0.044 51.989 52.037 -0.153 0.000 0.823 111 A CB -0.051 18.866 19.000 -0.138 0.000 0.846 111 A HN 0.439 nan 8.150 nan 0.000 0.486 112 Q N 0.000 119.616 119.800 -0.307 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 112 Q CA 0.000 55.606 55.803 -0.329 0.000 1.022 112 Q CB 0.000 28.418 28.738 -0.533 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481