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 1dw1_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 -0.000 0.000 0.244 1 G C 0.000 174.910 174.900 0.016 0.000 0.946 1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2 D N -0.692 119.720 120.400 0.020 0.000 2.360 2 D HA 0.208 4.847 4.640 -0.000 0.000 0.210 2 D C 0.853 177.159 176.300 0.011 0.000 1.047 2 D CA 1.147 55.155 54.000 0.014 0.000 0.854 2 D CB 1.250 42.057 40.800 0.013 0.000 0.936 2 D HN 0.468 nan 8.370 nan 0.000 0.514 3 T N -0.817 113.748 114.554 0.019 0.000 2.612 3 T HA 0.476 4.826 4.350 -0.000 0.000 0.296 3 T C -1.678 173.040 174.700 0.029 0.000 1.148 3 T CA -0.042 62.067 62.100 0.016 0.000 1.077 3 T CB 1.396 70.270 68.868 0.009 0.000 1.591 3 T HN 0.218 nan 8.240 nan 0.000 0.479 4 S N -0.204 115.517 115.700 0.034 0.000 2.638 4 S HA 0.640 5.110 4.470 -0.000 0.000 0.274 4 S C -2.488 172.157 174.600 0.075 0.000 1.157 4 S CA -1.075 57.157 58.200 0.052 0.000 0.826 4 S CB 1.363 64.581 63.200 0.031 0.000 1.139 4 S HN 0.447 nan 8.310 nan 0.000 0.474 5 P HA -0.025 nan 4.420 nan 0.000 0.215 5 P C 1.615 178.940 177.300 0.042 0.000 1.157 5 P CA 2.314 65.481 63.100 0.113 0.000 0.868 5 P CB -0.354 31.441 31.700 0.157 0.000 0.788 6 A N -0.292 122.547 122.820 0.031 0.000 1.902 6 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 6 A C 2.289 179.870 177.584 -0.004 0.000 1.181 6 A CA 1.652 53.696 52.037 0.012 0.000 0.623 6 A CB -1.366 17.640 19.000 0.010 0.000 0.818 6 A HN 0.207 nan 8.150 nan 0.000 0.443 7 Q N -0.489 119.305 119.800 -0.010 0.000 2.079 7 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 7 Q C 2.088 178.037 176.000 -0.083 0.000 0.974 7 Q CA 1.334 57.115 55.803 -0.036 0.000 0.840 7 Q CB -0.311 28.410 28.738 -0.029 0.000 0.898 7 Q HN 0.669 nan 8.270 nan 0.000 0.430 8 L N 0.228 121.402 121.223 -0.082 0.000 2.017 8 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 8 L C 2.317 179.072 176.870 -0.193 0.000 1.073 8 L CA 1.080 55.803 54.840 -0.196 0.000 0.745 8 L CB -0.372 41.656 42.059 -0.052 0.000 0.894 8 L HN 0.257 nan 8.230 nan 0.000 0.432 9 I N -0.183 120.385 120.570 -0.003 0.000 2.163 9 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 9 I C 2.793 178.934 176.117 0.040 0.000 1.085 9 I CA 1.338 62.689 61.300 0.084 0.000 1.347 9 I CB -0.484 37.548 38.000 0.053 0.000 1.044 9 I HN 0.220 nan 8.210 nan 0.000 0.408 10 A N 0.768 123.582 122.820 -0.010 0.000 1.940 10 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 10 A C 2.416 179.978 177.584 -0.036 0.000 1.176 10 A CA 2.042 54.071 52.037 -0.013 0.000 0.631 10 A CB -1.448 17.540 19.000 -0.020 0.000 0.814 10 A HN 0.499 nan 8.150 nan 0.000 0.446 11 G N -1.974 106.755 108.800 -0.118 0.000 2.408 11 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 11 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 11 G C 1.492 176.332 174.900 -0.100 0.000 1.150 11 G CA 1.011 46.017 45.100 -0.158 0.000 0.776 11 G HN 0.634 nan 8.290 nan 0.000 0.542 12 Y N 0.669 120.971 120.300 0.002 0.000 2.200 12 Y HA -0.035 4.515 4.550 -0.000 0.000 0.290 12 Y C 2.950 178.851 175.900 0.002 0.000 1.137 12 Y CA 1.067 59.169 58.100 0.002 0.000 1.163 12 Y CB 0.052 38.510 38.460 -0.003 0.000 0.988 12 Y HN 0.227 nan 8.280 nan 0.000 0.518 13 E N 0.232 120.523 120.200 0.152 0.000 2.118 13 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 13 E C 2.322 178.958 176.600 0.059 0.000 0.992 13 E CA 0.927 57.378 56.400 0.085 0.000 0.804 13 E CB -0.215 29.519 29.700 0.055 0.000 0.741 13 E HN 0.490 nan 8.360 nan 0.000 0.458 14 A N 1.191 124.038 122.820 0.045 0.000 1.930 14 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 14 A C 2.333 179.940 177.584 0.038 0.000 1.175 14 A CA 1.430 53.484 52.037 0.029 0.000 0.627 14 A CB -0.392 18.614 19.000 0.010 0.000 0.815 14 A HN 0.285 nan 8.150 nan 0.000 0.443 15 A N -0.449 122.406 122.820 0.059 0.000 1.968 15 A HA 0.314 4.634 4.320 -0.000 0.000 0.217 15 A C 2.319 179.937 177.584 0.057 0.000 1.169 15 A CA 1.613 53.688 52.037 0.063 0.000 0.638 15 A CB -0.624 18.436 19.000 0.099 0.000 0.812 15 A HN 0.936 nan 8.150 nan 0.000 0.446 16 A N -1.805 121.053 122.820 0.064 0.000 2.072 16 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 16 A C 1.911 179.514 177.584 0.032 0.000 1.156 16 A CA 1.322 53.386 52.037 0.044 0.000 0.701 16 A CB -0.770 18.259 19.000 0.048 0.000 0.816 16 A HN 1.826 nan 8.150 nan 0.000 0.458 17 G N -2.421 106.398 108.800 0.031 0.000 2.143 17 G HA2 0.218 4.177 3.960 -0.000 0.000 0.248 17 G HA3 0.218 4.177 3.960 -0.000 0.000 0.248 17 G C 0.202 175.114 174.900 0.020 0.000 0.991 17 G CA 0.612 45.725 45.100 0.022 0.000 0.689 17 G HN 1.902 nan 8.290 nan 0.000 0.522 18 A N -0.928 121.906 122.820 0.024 0.000 2.612 18 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 18 A C -2.926 174.673 177.584 0.025 0.000 1.075 18 A CA -0.814 51.235 52.037 0.020 0.000 0.680 18 A CB 1.438 20.447 19.000 0.015 0.000 1.279 18 A HN 0.206 nan 8.150 nan 0.000 0.411 19 P HA 0.496 nan 4.420 nan 0.000 0.274 19 P C -0.012 177.304 177.300 0.026 0.000 1.237 19 P CA 0.015 63.130 63.100 0.024 0.000 0.793 19 P CB 0.822 32.533 31.700 0.019 0.000 0.977 20 A N 1.312 124.151 122.820 0.032 0.000 2.386 20 A HA 0.300 4.620 4.320 -0.000 0.000 0.248 20 A C 0.066 177.667 177.584 0.028 0.000 1.082 20 A CA 0.135 52.191 52.037 0.032 0.000 0.789 20 A CB -0.207 18.816 19.000 0.039 0.000 1.025 20 A HN 0.551 nan 8.150 nan 0.000 0.490 21 D N 1.046 121.461 120.400 0.025 0.000 2.469 21 D HA 0.490 5.130 4.640 -0.000 0.000 0.251 21 D C 0.694 177.015 176.300 0.034 0.000 1.173 21 D CA 0.188 54.203 54.000 0.024 0.000 0.882 21 D CB 1.527 42.332 40.800 0.009 0.000 1.129 21 D HN 0.433 nan 8.370 nan 0.000 0.549 22 A N 3.668 126.526 122.820 0.064 0.000 2.067 22 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 22 A C 1.791 179.404 177.584 0.048 0.000 1.158 22 A CA 1.301 53.411 52.037 0.123 0.000 0.661 22 A CB -0.266 18.861 19.000 0.212 0.000 0.801 22 A HN 0.699 nan 8.150 nan 0.000 0.452 23 E N -0.075 120.129 120.200 0.007 0.000 2.072 23 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 23 E C 2.214 178.750 176.600 -0.106 0.000 0.985 23 E CA 0.974 57.340 56.400 -0.056 0.000 0.801 23 E CB -0.108 29.578 29.700 -0.023 0.000 0.750 23 E HN 0.581 nan 8.360 nan 0.000 0.452 24 R N -0.349 120.114 120.500 -0.062 0.000 2.092 24 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 24 R C 2.481 178.728 176.300 -0.089 0.000 1.119 24 R CA 1.052 57.112 56.100 -0.066 0.000 0.970 24 R CB -0.420 29.860 30.300 -0.034 0.000 0.864 24 R HN 0.266 nan 8.270 nan 0.000 0.440 25 G N 1.038 109.797 108.800 -0.068 0.000 2.421 25 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 25 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 25 G C 1.443 176.210 174.900 -0.222 0.000 1.171 25 G CA 0.609 45.682 45.100 -0.045 0.000 0.775 25 G HN 0.261 nan 8.290 nan 0.000 0.543 26 R N 0.609 120.763 120.500 -0.578 0.000 2.083 26 R HA -0.018 4.322 4.340 -0.000 0.000 0.237 26 R C 2.829 178.790 176.300 -0.565 0.000 1.137 26 R CA 1.668 57.033 56.100 -1.225 0.000 0.951 26 R CB -0.465 28.994 30.300 -1.403 0.000 0.851 26 R HN 0.272 nan 8.270 nan 0.000 0.434 27 A N 1.118 123.741 122.820 -0.327 0.000 1.902 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 27 A C 2.053 179.563 177.584 -0.124 0.000 1.181 27 A CA 1.360 53.287 52.037 -0.183 0.000 0.623 27 A CB -0.624 18.301 19.000 -0.125 0.000 0.818 27 A HN 0.409 nan 8.150 nan 0.000 0.443 28 L N -1.729 119.438 121.223 -0.093 0.000 2.056 28 L HA -0.034 4.305 4.340 -0.000 0.000 0.207 28 L C 2.177 179.037 176.870 -0.016 0.000 1.078 28 L CA 2.090 56.903 54.840 -0.045 0.000 0.749 28 L CB -0.825 41.222 42.059 -0.019 0.000 0.901 28 L HN 0.411 nan 8.230 nan 0.000 0.433 29 F N -0.308 119.554 119.950 -0.146 0.000 2.102 29 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 29 F C 2.030 177.787 175.800 -0.071 0.000 1.105 29 F CA 1.763 59.719 58.000 -0.074 0.000 1.239 29 F CB -0.117 38.843 39.000 -0.068 0.000 0.991 29 F HN 0.029 nan 8.300 nan 0.000 0.474 30 L N 0.007 121.248 121.223 0.031 0.000 2.478 30 L HA -0.004 4.336 4.340 -0.000 0.000 0.223 30 L C 1.295 178.129 176.870 -0.060 0.000 1.140 30 L CA 0.220 55.057 54.840 -0.005 0.000 0.842 30 L CB -0.968 41.078 42.059 -0.022 0.000 0.953 30 L HN 0.142 nan 8.230 nan 0.000 0.452 31 S N -0.676 114.978 115.700 -0.076 0.000 2.573 31 S HA 0.063 4.533 4.470 -0.000 0.000 0.277 31 S C 0.317 174.876 174.600 -0.069 0.000 1.346 31 S CA -0.516 57.645 58.200 -0.065 0.000 1.034 31 S CB 0.739 63.903 63.200 -0.060 0.000 0.879 31 S HN 0.064 nan 8.310 nan 0.000 0.528 32 T N 3.511 118.034 114.554 -0.050 0.000 2.733 32 T HA 0.312 4.662 4.350 -0.000 0.000 0.294 32 T C -0.272 174.404 174.700 -0.041 0.000 0.956 32 T CA -0.523 61.550 62.100 -0.045 0.000 0.987 32 T CB 0.666 69.514 68.868 -0.033 0.000 0.920 32 T HN 0.552 nan 8.240 nan 0.000 0.470 33 Q N 1.738 121.512 119.800 -0.043 0.000 2.235 33 Q HA 0.346 4.685 4.340 -0.000 0.000 0.256 33 Q C 1.057 177.041 176.000 -0.027 0.000 0.951 33 Q CA -0.341 55.441 55.803 -0.035 0.000 0.890 33 Q CB 1.802 30.517 28.738 -0.038 0.000 1.279 33 Q HN 0.842 nan 8.270 nan 0.000 0.444 34 T N -2.929 111.611 114.554 -0.022 0.000 3.023 34 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 34 T C 1.132 175.823 174.700 -0.015 0.000 1.038 34 T CA 0.372 62.462 62.100 -0.018 0.000 0.962 34 T CB 0.236 69.094 68.868 -0.016 0.000 1.018 34 T HN 0.624 nan 8.240 nan 0.000 0.521 35 G N 0.250 109.041 108.800 -0.016 0.000 3.233 35 G HA2 0.560 4.519 3.960 -0.000 0.000 0.234 35 G HA3 0.560 4.519 3.960 -0.000 0.000 0.234 35 G C 0.655 175.549 174.900 -0.011 0.000 1.137 35 G CA 0.042 45.135 45.100 -0.013 0.000 0.763 35 G HN 0.658 nan 8.290 nan 0.000 0.549 36 G N 0.049 108.842 108.800 -0.012 0.000 3.134 36 G HA2 0.407 4.367 3.960 -0.000 0.000 0.158 36 G HA3 0.407 4.367 3.960 -0.000 0.000 0.158 36 G C -0.475 174.420 174.900 -0.007 0.000 1.334 36 G CA -0.325 44.770 45.100 -0.009 0.000 1.001 36 G HN 0.219 nan 8.290 nan 0.000 0.600 37 K N 1.504 121.901 120.400 -0.006 0.000 2.237 37 K HA 0.307 4.626 4.320 -0.000 0.000 0.270 37 K C -1.289 175.306 176.600 -0.008 0.000 1.015 37 K CA -0.840 55.445 56.287 -0.004 0.000 0.949 37 K CB 1.775 34.275 32.500 -0.000 0.000 0.976 37 K HN 0.430 nan 8.250 nan 0.000 0.472 38 P HA -0.180 nan 4.420 nan 0.000 0.219 38 P C 0.569 177.862 177.300 -0.011 0.000 1.150 38 P CA 1.203 64.298 63.100 -0.009 0.000 0.814 38 P CB 0.128 31.824 31.700 -0.007 0.000 0.787 39 D N -0.114 120.281 120.400 -0.009 0.000 2.349 39 D HA -0.038 4.601 4.640 -0.000 0.000 0.224 39 D C 0.152 176.443 176.300 -0.016 0.000 1.029 39 D CA 0.554 54.547 54.000 -0.010 0.000 0.879 39 D CB -0.909 39.887 40.800 -0.006 0.000 0.906 39 D HN 0.186 nan 8.370 nan 0.000 0.528 40 T N -1.924 112.619 114.554 -0.018 0.000 3.317 40 T HA 0.327 4.676 4.350 -0.000 0.000 0.361 40 T C -2.203 172.477 174.700 -0.034 0.000 1.499 40 T CA -1.327 60.757 62.100 -0.027 0.000 1.529 40 T CB 1.857 70.713 68.868 -0.020 0.000 0.997 40 T HN -0.233 nan 8.240 nan 0.000 0.624 41 P HA 0.106 nan 4.420 nan 0.000 0.229 41 P C 0.408 177.672 177.300 -0.060 0.000 1.160 41 P CA 0.474 63.549 63.100 -0.041 0.000 0.777 41 P CB 0.408 32.087 31.700 -0.035 0.000 0.814 42 S N -2.631 113.019 115.700 -0.082 0.000 2.596 42 S HA 0.289 4.759 4.470 -0.000 0.000 0.270 42 S C 0.977 175.464 174.600 -0.187 0.000 1.155 42 S CA -0.590 57.531 58.200 -0.132 0.000 0.827 42 S CB 0.381 63.506 63.200 -0.125 0.000 1.130 42 S HN -0.012 nan 8.310 nan 0.000 0.467 43 C N 1.351 120.451 119.300 -0.333 0.000 2.411 43 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 43 C C 2.676 177.430 174.990 -0.393 0.000 1.288 43 C CA 1.376 60.122 59.018 -0.454 0.000 1.764 43 C CB -1.537 25.482 27.740 -1.203 0.000 1.974 43 C HN 0.950 nan 8.230 nan 0.000 0.498 44 T N 0.635 114.962 114.554 -0.378 0.000 2.977 44 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 44 T C 1.717 176.391 174.700 -0.045 0.000 1.105 44 T CA 1.752 63.792 62.100 -0.100 0.000 1.116 44 T CB -0.307 68.517 68.868 -0.073 0.000 0.878 44 T HN 0.644 nan 8.240 nan 0.000 0.509 45 T N 0.191 114.694 114.554 -0.085 0.000 2.759 45 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 45 T C 2.073 176.725 174.700 -0.081 0.000 1.042 45 T CA 1.314 63.375 62.100 -0.065 0.000 1.140 45 T CB -0.320 68.508 68.868 -0.066 0.000 0.864 45 T HN 0.490 nan 8.240 nan 0.000 0.455 46 C N -0.426 118.786 119.300 -0.146 0.000 2.689 46 C HA 0.203 4.663 4.460 -0.000 0.000 0.336 46 C C 2.237 177.081 174.990 -0.244 0.000 1.304 46 C CA -0.439 58.436 59.018 -0.238 0.000 1.860 46 C CB -0.538 26.966 27.740 -0.394 0.000 2.405 46 C HN 0.584 nan 8.230 nan 0.000 0.557 47 H N 0.801 119.912 119.070 0.068 0.000 2.575 47 H HA 0.300 4.856 4.556 -0.001 0.000 0.267 47 H C 1.473 176.913 175.328 0.185 0.000 0.966 47 H CA 1.224 57.369 56.048 0.161 0.000 1.165 47 H CB -0.039 29.945 29.762 0.370 0.000 1.433 47 H HN 0.557 nan 8.280 nan 0.000 0.544 48 G N 0.092 109.025 108.800 0.222 0.000 2.795 48 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.664 48 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.664 48 G C 0.748 175.828 174.900 0.299 0.000 1.381 48 G CA 0.006 45.222 45.100 0.194 0.000 0.853 48 G HN 0.434 nan 8.290 nan 0.000 0.545 49 A N -0.701 122.258 122.820 0.231 0.000 2.147 49 A HA 0.443 4.762 4.320 -0.000 0.000 0.211 49 A C 0.995 178.745 177.584 0.277 0.000 1.160 49 A CA 1.792 53.995 52.037 0.277 0.000 0.781 49 A CB 0.138 19.244 19.000 0.177 0.000 0.842 49 A HN 0.964 nan 8.150 nan 0.000 0.475 50 D N 0.317 120.835 120.400 0.197 0.000 2.453 50 D HA 0.295 4.935 4.640 -0.000 0.000 0.238 50 D C 0.930 177.288 176.300 0.096 0.000 1.088 50 D CA -0.094 53.984 54.000 0.130 0.000 0.854 50 D CB 1.520 42.370 40.800 0.083 0.000 1.076 50 D HN 0.108 nan 8.370 nan 0.000 0.533 51 V N 1.989 121.921 119.914 0.030 0.000 3.510 51 V HA 0.008 4.128 4.120 -0.000 0.000 0.270 51 V C 1.591 177.644 176.094 -0.067 0.000 1.201 51 V CA 1.360 63.641 62.300 -0.031 0.000 1.166 51 V CB -1.205 30.496 31.823 -0.203 0.000 0.825 51 V HN 0.617 nan 8.190 nan 0.000 0.484 52 T N -2.329 112.190 114.554 -0.058 0.000 3.113 52 T HA 0.196 4.545 4.350 -0.000 0.000 0.256 52 T C 0.919 175.604 174.700 -0.025 0.000 1.131 52 T CA -0.061 62.005 62.100 -0.057 0.000 1.074 52 T CB -0.030 68.804 68.868 -0.058 0.000 0.944 52 T HN 0.500 nan 8.240 nan 0.000 0.516 53 R N 0.984 121.486 120.500 0.004 0.000 2.758 53 R HA 0.784 5.123 4.340 -0.000 0.000 0.265 53 R C -0.006 176.310 176.300 0.026 0.000 1.016 53 R CA -0.624 55.485 56.100 0.014 0.000 1.040 53 R CB 1.016 31.332 30.300 0.027 0.000 1.152 53 R HN 0.287 nan 8.270 nan 0.000 0.503 54 A N 0.634 123.465 122.820 0.018 0.000 2.425 54 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 54 A C 0.573 178.180 177.584 0.039 0.000 1.077 54 A CA 0.397 52.446 52.037 0.020 0.000 0.781 54 A CB 0.233 19.235 19.000 0.004 0.000 1.020 54 A HN 0.754 nan 8.150 nan 0.000 0.494 55 G N -0.212 108.614 108.800 0.044 0.000 2.971 55 G HA2 0.641 4.601 3.960 -0.000 0.000 0.235 55 G HA3 0.641 4.601 3.960 -0.000 0.000 0.235 55 G C -0.685 174.204 174.900 -0.019 0.000 1.351 55 G CA 0.097 45.216 45.100 0.033 0.000 1.039 55 G HN 1.231 nan 8.290 nan 0.000 0.563 56 Q N -1.034 118.729 119.800 -0.061 0.000 2.647 56 Q HA 0.355 4.695 4.340 -0.000 0.000 0.283 56 Q C -0.534 175.410 176.000 -0.093 0.000 0.943 56 Q CA -0.547 55.217 55.803 -0.065 0.000 0.813 56 Q CB 0.317 29.035 28.738 -0.034 0.000 1.477 56 Q HN 0.885 nan 8.270 nan 0.000 0.393 57 T N -0.901 113.609 114.554 -0.072 0.000 2.698 57 T HA 0.373 4.723 4.350 -0.000 0.000 0.295 57 T C 1.111 175.787 174.700 -0.040 0.000 1.007 57 T CA -0.015 62.049 62.100 -0.061 0.000 0.980 57 T CB 0.726 69.578 68.868 -0.027 0.000 1.036 57 T HN 0.673 nan 8.240 nan 0.000 0.526 58 R N -0.046 120.440 120.500 -0.025 0.000 2.152 58 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 58 R C 2.388 178.683 176.300 -0.009 0.000 1.117 58 R CA 1.692 57.783 56.100 -0.016 0.000 0.981 58 R CB -0.637 29.660 30.300 -0.004 0.000 0.870 58 R HN 0.920 nan 8.270 nan 0.000 0.451 59 T N -3.734 110.818 114.554 -0.004 0.000 3.107 59 T HA 0.224 4.573 4.350 -0.000 0.000 0.249 59 T C 1.214 175.912 174.700 -0.004 0.000 1.096 59 T CA 0.409 62.509 62.100 -0.001 0.000 1.012 59 T CB 0.916 69.788 68.868 0.006 0.000 0.977 59 T HN 0.361 nan 8.240 nan 0.000 0.527 60 G N 0.299 109.093 108.800 -0.010 0.000 2.157 60 G HA2 0.007 3.967 3.960 -0.000 0.000 0.239 60 G HA3 0.007 3.967 3.960 -0.000 0.000 0.239 60 G C 0.192 175.085 174.900 -0.011 0.000 0.982 60 G CA 0.068 45.161 45.100 -0.011 0.000 0.650 60 G HN 1.036 nan 8.290 nan 0.000 0.527 61 K N 0.593 120.986 120.400 -0.011 0.000 2.298 61 K HA 0.725 5.044 4.320 -0.000 0.000 0.280 61 K C 0.362 176.949 176.600 -0.022 0.000 1.032 61 K CA 0.563 56.843 56.287 -0.011 0.000 0.958 61 K CB 0.736 33.233 32.500 -0.004 0.000 0.978 61 K HN 1.237 nan 8.250 nan 0.000 0.472 62 E N 1.500 121.689 120.200 -0.018 0.000 2.413 62 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 62 E C -0.372 176.207 176.600 -0.034 0.000 1.015 62 E CA -0.013 56.374 56.400 -0.022 0.000 0.916 62 E CB 0.184 29.875 29.700 -0.015 0.000 0.947 62 E HN 0.453 nan 8.360 nan 0.000 0.440 63 I N 2.798 123.346 120.570 -0.036 0.000 2.466 63 I HA 0.521 4.691 4.170 -0.000 0.000 0.289 63 I C 0.538 176.643 176.117 -0.020 0.000 1.026 63 I CA -1.077 60.195 61.300 -0.047 0.000 1.078 63 I CB 1.696 39.658 38.000 -0.063 0.000 1.249 63 I HN 0.772 nan 8.210 nan 0.000 0.429 64 A N 7.825 130.624 122.820 -0.036 0.000 2.520 64 A HA 0.345 4.665 4.320 -0.000 0.000 0.235 64 A C -2.334 175.236 177.584 -0.023 0.000 1.065 64 A CA -0.713 51.302 52.037 -0.037 0.000 0.764 64 A CB -0.676 18.287 19.000 -0.062 0.000 1.002 64 A HN 0.429 nan 8.150 nan 0.000 0.502 65 P HA 0.002 nan 4.420 nan 0.000 0.264 65 P C 0.653 177.905 177.300 -0.079 0.000 1.179 65 P CA 0.142 63.225 63.100 -0.028 0.000 0.763 65 P CB 0.346 32.017 31.700 -0.048 0.000 0.806 66 L N 1.296 122.472 121.223 -0.077 0.000 2.313 66 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 66 L C 1.194 177.953 176.870 -0.185 0.000 1.119 66 L CA 0.352 55.102 54.840 -0.149 0.000 0.809 66 L CB -0.413 41.559 42.059 -0.145 0.000 0.933 66 L HN 0.404 nan 8.230 nan 0.000 0.449 67 A N 0.445 123.163 122.820 -0.170 0.000 2.488 67 A HA 0.173 4.492 4.320 -0.000 0.000 0.249 67 A C -1.627 175.847 177.584 -0.183 0.000 1.083 67 A CA -0.968 50.962 52.037 -0.178 0.000 0.768 67 A CB 0.008 18.904 19.000 -0.173 0.000 1.017 67 A HN 0.002 nan 8.150 nan 0.000 0.496 68 P HA -0.156 nan 4.420 nan 0.000 0.220 68 P C 1.706 178.934 177.300 -0.121 0.000 1.148 68 P CA 1.760 64.759 63.100 -0.168 0.000 0.803 68 P CB 0.073 31.718 31.700 -0.092 0.000 0.782 69 S N -0.839 114.797 115.700 -0.107 0.000 2.419 69 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 69 S C 1.876 176.426 174.600 -0.082 0.000 1.016 69 S CA 1.286 59.434 58.200 -0.086 0.000 0.974 69 S CB -1.037 62.112 63.200 -0.085 0.000 0.786 69 S HN 0.135 nan 8.310 nan 0.000 0.492 70 A N 0.338 123.101 122.820 -0.095 0.000 2.108 70 A HA 0.408 4.728 4.320 -0.000 0.000 0.206 70 A C 0.962 178.491 177.584 -0.091 0.000 1.212 70 A CA 0.475 52.462 52.037 -0.082 0.000 0.843 70 A CB 0.319 19.273 19.000 -0.077 0.000 0.902 70 A HN 0.439 nan 8.150 nan 0.000 0.477 71 T N 1.182 115.663 114.554 -0.122 0.000 3.068 71 T HA 0.371 4.721 4.350 -0.000 0.000 0.364 71 T C -2.410 172.194 174.700 -0.159 0.000 1.161 71 T CA -0.893 61.127 62.100 -0.134 0.000 1.155 71 T CB 1.720 70.492 68.868 -0.159 0.000 1.060 71 T HN -0.037 nan 8.240 nan 0.000 0.513 72 P HA -0.131 nan 4.420 nan 0.000 0.217 72 P C 1.187 178.416 177.300 -0.119 0.000 1.148 72 P CA 1.053 64.090 63.100 -0.105 0.000 0.828 72 P CB 0.149 31.806 31.700 -0.071 0.000 0.783 73 D N -2.272 118.053 120.400 -0.125 0.000 2.325 73 D HA -0.013 4.627 4.640 -0.000 0.000 0.225 73 D C 0.414 176.602 176.300 -0.186 0.000 1.096 73 D CA 0.011 53.943 54.000 -0.114 0.000 0.844 73 D CB -0.274 40.482 40.800 -0.073 0.000 0.925 73 D HN -0.001 nan 8.370 nan 0.000 0.513 74 R N 0.453 120.748 120.500 -0.341 0.000 2.640 74 R HA 0.006 4.345 4.340 -0.000 0.000 0.270 74 R C 0.307 176.270 176.300 -0.563 0.000 1.024 74 R CA -0.104 55.579 56.100 -0.695 0.000 1.085 74 R CB -0.280 29.274 30.300 -1.242 0.000 0.963 74 R HN 0.142 nan 8.270 nan 0.000 0.426 75 F N -1.058 118.894 119.950 0.003 0.000 3.093 75 F HA -0.243 4.284 4.527 -0.000 0.000 0.287 75 F C 1.241 177.052 175.800 0.020 0.000 0.882 75 F CA 1.254 59.268 58.000 0.023 0.000 1.063 75 F CB -2.827 36.182 39.000 0.015 0.000 1.097 75 F HN 0.608 nan 8.300 nan 0.000 0.604 76 T N -4.725 109.890 114.554 0.102 0.000 3.044 76 T HA 0.220 4.570 4.350 -0.000 0.000 0.260 76 T C 0.099 174.838 174.700 0.066 0.000 1.019 76 T CA 0.355 62.495 62.100 0.067 0.000 0.921 76 T CB 0.749 69.629 68.868 0.021 0.000 1.053 76 T HN 0.318 nan 8.240 nan 0.000 0.533 77 D N 0.839 121.295 120.400 0.093 0.000 2.469 77 D HA 0.377 5.017 4.640 -0.000 0.000 0.251 77 D C 0.663 177.028 176.300 0.109 0.000 1.173 77 D CA -0.324 53.727 54.000 0.086 0.000 0.882 77 D CB 2.079 42.932 40.800 0.088 0.000 1.129 77 D HN 0.019 nan 8.370 nan 0.000 0.549 78 S N 2.198 117.946 115.700 0.079 0.000 2.370 78 S HA -0.185 4.284 4.470 -0.000 0.000 0.226 78 S C 2.055 176.717 174.600 0.104 0.000 1.033 78 S CA 1.330 59.579 58.200 0.081 0.000 1.011 78 S CB -0.036 63.184 63.200 0.032 0.000 0.852 78 S HN 0.671 nan 8.310 nan 0.000 0.457 79 A N 1.911 124.781 122.820 0.083 0.000 1.908 79 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 79 A C 2.116 179.767 177.584 0.111 0.000 1.181 79 A CA 1.927 54.011 52.037 0.078 0.000 0.627 79 A CB -0.616 18.415 19.000 0.052 0.000 0.818 79 A HN 0.464 nan 8.150 nan 0.000 0.445 80 R N -0.526 120.068 120.500 0.157 0.000 2.081 80 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 80 R C 1.891 178.402 176.300 0.353 0.000 1.131 80 R CA 1.801 58.059 56.100 0.263 0.000 0.960 80 R CB -0.472 29.987 30.300 0.265 0.000 0.856 80 R HN 0.275 nan 8.270 nan 0.000 0.436 81 V N 1.280 121.368 119.914 0.289 0.000 2.295 81 V HA -0.196 3.923 4.120 -0.000 0.000 0.246 81 V C 2.244 178.498 176.094 0.267 0.000 1.049 81 V CA 1.880 64.368 62.300 0.312 0.000 1.024 81 V CB -0.424 31.577 31.823 0.296 0.000 0.648 81 V HN 0.371 nan 8.190 nan 0.000 0.447 82 E N 0.084 120.407 120.200 0.205 0.000 2.106 82 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 82 E C 2.203 178.854 176.600 0.085 0.000 0.984 82 E CA 1.077 57.567 56.400 0.150 0.000 0.806 82 E CB -0.190 29.586 29.700 0.127 0.000 0.750 82 E HN 0.603 nan 8.360 nan 0.000 0.458 83 K N 0.030 120.454 120.400 0.039 0.000 2.002 83 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 83 K C 2.002 178.491 176.600 -0.186 0.000 1.048 83 K CA 1.522 57.729 56.287 -0.134 0.000 0.930 83 K CB -0.208 32.139 32.500 -0.255 0.000 0.714 83 K HN 0.066 nan 8.250 nan 0.000 0.438 84 W N 1.202 122.551 121.300 0.082 0.000 2.407 84 W HA -0.024 4.636 4.660 -0.001 0.000 0.305 84 W C 2.037 178.606 176.519 0.084 0.000 1.196 84 W CA 0.460 57.859 57.345 0.090 0.000 1.311 84 W CB -0.273 29.261 29.460 0.123 0.000 1.135 84 W HN 0.026 nan 8.180 nan 0.000 0.514 85 L N -0.048 121.353 121.223 0.296 0.000 2.131 85 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 85 L C 2.569 179.501 176.870 0.104 0.000 1.092 85 L CA 1.379 56.326 54.840 0.178 0.000 0.759 85 L CB -1.436 40.694 42.059 0.117 0.000 0.903 85 L HN 0.173 nan 8.230 nan 0.000 0.435 86 G N -0.308 108.536 108.800 0.073 0.000 2.470 86 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.220 86 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.220 86 G C 1.788 176.698 174.900 0.016 0.000 1.121 86 G CA 0.342 45.459 45.100 0.028 0.000 0.766 86 G HN 0.336 nan 8.290 nan 0.000 0.553 87 R N -0.264 120.253 120.500 0.028 0.000 2.074 87 R HA 0.106 4.445 4.340 -0.000 0.000 0.218 87 R C 2.044 178.389 176.300 0.076 0.000 1.137 87 R CA 0.786 56.904 56.100 0.029 0.000 0.998 87 R CB -0.205 30.101 30.300 0.010 0.000 0.895 87 R HN 0.167 nan 8.270 nan 0.000 0.442 88 N N 0.362 119.143 118.700 0.136 0.000 2.416 88 N HA -0.041 4.699 4.740 -0.000 0.000 0.177 88 N C 1.649 177.206 175.510 0.078 0.000 1.036 88 N CA 0.582 53.707 53.050 0.125 0.000 0.901 88 N CB -0.067 38.536 38.487 0.194 0.000 0.976 88 N HN 0.179 nan 8.380 nan 0.000 0.444 89 c N 1.079 119.720 118.600 0.069 0.000 2.432 89 c HA -0.018 4.551 4.570 -0.000 0.000 0.277 89 c C 2.572 176.673 174.090 0.019 0.000 1.249 89 c CA 0.322 56.671 56.329 0.034 0.000 1.725 89 c CB -1.107 41.415 42.510 0.020 0.000 2.028 89 c HN 0.499 nan 8.230 nan 0.000 0.477 90 N N 0.856 119.568 118.700 0.020 0.000 2.120 90 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 90 N C 2.064 177.580 175.510 0.010 0.000 1.024 90 N CA 1.929 54.986 53.050 0.011 0.000 0.852 90 N CB -0.300 38.193 38.487 0.010 0.000 1.003 90 N HN 0.629 nan 8.380 nan 0.000 0.424 91 S N 0.310 116.021 115.700 0.019 0.000 2.383 91 S HA -0.017 4.452 4.470 -0.000 0.000 0.227 91 S C 2.271 176.872 174.600 0.003 0.000 1.026 91 S CA 1.195 59.404 58.200 0.014 0.000 0.981 91 S CB -0.273 62.942 63.200 0.025 0.000 0.818 91 S HN 0.045 nan 8.310 nan 0.000 0.472 92 V N 1.002 120.916 119.914 0.001 0.000 2.273 92 V HA -0.015 4.104 4.120 -0.000 0.000 0.242 92 V C 2.131 178.213 176.094 -0.021 0.000 1.035 92 V CA 1.452 63.742 62.300 -0.018 0.000 1.013 92 V CB -0.379 31.426 31.823 -0.029 0.000 0.652 92 V HN 0.618 nan 8.190 nan 0.000 0.452 93 I N -0.345 120.216 120.570 -0.015 0.000 2.867 93 I HA 0.270 4.439 4.170 -0.000 0.000 0.265 93 I C 1.781 177.891 176.117 -0.012 0.000 1.162 93 I CA 1.116 62.406 61.300 -0.017 0.000 1.471 93 I CB 0.204 38.194 38.000 -0.016 0.000 1.123 93 I HN 0.515 nan 8.210 nan 0.000 0.440 94 G N 1.981 110.776 108.800 -0.007 0.000 2.184 94 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 94 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 94 G C 0.318 175.215 174.900 -0.005 0.000 0.995 94 G CA 0.035 45.131 45.100 -0.006 0.000 0.651 94 G HN 0.501 nan 8.290 nan 0.000 0.511 95 R N -0.788 119.709 120.500 -0.005 0.000 2.728 95 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 95 R C -1.690 174.608 176.300 -0.004 0.000 1.030 95 R CA -1.002 55.096 56.100 -0.004 0.000 0.876 95 R CB 0.235 30.531 30.300 -0.007 0.000 1.259 95 R HN -0.066 nan 8.270 nan 0.000 0.468 96 D N 0.353 120.751 120.400 -0.004 0.000 2.400 96 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 96 D C -0.127 176.164 176.300 -0.015 0.000 1.157 96 D CA -0.152 53.845 54.000 -0.005 0.000 0.889 96 D CB 0.628 41.425 40.800 -0.004 0.000 1.199 96 D HN 0.400 nan 8.370 nan 0.000 0.436 97 c N 1.396 119.981 118.600 -0.025 0.000 2.601 97 c HA 0.292 4.862 4.570 -0.000 0.000 0.409 97 c C 1.292 175.343 174.090 -0.064 0.000 1.293 97 c CA -0.526 55.775 56.329 -0.047 0.000 2.101 97 c CB -0.290 42.180 42.510 -0.066 0.000 2.639 97 c HN 0.623 nan 8.230 nan 0.000 0.592 98 T N 1.599 116.117 114.554 -0.059 0.000 2.788 98 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 98 T C -1.688 172.954 174.700 -0.096 0.000 1.007 98 T CA -1.054 61.016 62.100 -0.052 0.000 1.005 98 T CB 0.500 69.350 68.868 -0.030 0.000 1.012 98 T HN 0.457 nan 8.240 nan 0.000 0.530 99 P HA 0.000 nan 4.420 nan 0.000 0.216 99 P C 1.792 179.059 177.300 -0.056 0.000 1.150 99 P CA 1.380 64.448 63.100 -0.054 0.000 0.837 99 P CB -0.503 31.254 31.700 0.096 0.000 0.786 100 G N -0.036 108.751 108.800 -0.023 0.000 2.408 100 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.217 100 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.217 100 G C 1.483 176.358 174.900 -0.041 0.000 1.150 100 G CA 0.542 45.635 45.100 -0.012 0.000 0.776 100 G HN 0.280 nan 8.290 nan 0.000 0.542 101 E N 0.289 120.450 120.200 -0.065 0.000 2.106 101 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 101 E C 2.522 179.058 176.600 -0.107 0.000 0.984 101 E CA 0.759 57.120 56.400 -0.065 0.000 0.806 101 E CB -0.018 29.648 29.700 -0.058 0.000 0.750 101 E HN 0.360 nan 8.360 nan 0.000 0.458 102 K N 0.611 120.876 120.400 -0.224 0.000 2.057 102 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 102 K C 2.222 178.686 176.600 -0.227 0.000 1.049 102 K CA 1.143 57.206 56.287 -0.374 0.000 0.931 102 K CB -0.156 31.766 32.500 -0.963 0.000 0.714 102 K HN 0.045 nan 8.250 nan 0.000 0.440 103 A N 2.085 124.839 122.820 -0.110 0.000 1.877 103 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 103 A C 1.654 179.248 177.584 0.017 0.000 1.186 103 A CA 1.985 54.052 52.037 0.051 0.000 0.620 103 A CB -0.495 18.561 19.000 0.093 0.000 0.822 103 A HN 0.187 nan 8.150 nan 0.000 0.443 104 D N 0.119 120.520 120.400 0.001 0.000 2.104 104 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 104 D C 1.962 178.286 176.300 0.041 0.000 0.994 104 D CA 1.210 55.221 54.000 0.018 0.000 0.830 104 D CB -0.455 40.347 40.800 0.003 0.000 0.959 104 D HN 0.447 nan 8.370 nan 0.000 0.452 105 L N 0.196 121.432 121.223 0.022 0.000 2.017 105 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 105 L C 2.622 179.498 176.870 0.011 0.000 1.073 105 L CA 0.778 55.659 54.840 0.068 0.000 0.745 105 L CB -0.341 41.753 42.059 0.058 0.000 0.894 105 L HN 0.039 nan 8.230 nan 0.000 0.432 106 L N -0.756 120.407 121.223 -0.100 0.000 2.093 106 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 106 L C 2.857 179.640 176.870 -0.144 0.000 1.085 106 L CA 0.974 55.658 54.840 -0.259 0.000 0.755 106 L CB -0.695 41.214 42.059 -0.251 0.000 0.904 106 L HN 0.248 nan 8.230 nan 0.000 0.435 107 A N -0.535 122.270 122.820 -0.026 0.000 1.940 107 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 107 A C 1.999 179.617 177.584 0.057 0.000 1.176 107 A CA 1.863 53.910 52.037 0.016 0.000 0.631 107 A CB -0.968 18.061 19.000 0.048 0.000 0.814 107 A HN 0.642 nan 8.150 nan 0.000 0.446 108 W N 0.358 121.599 121.300 -0.098 0.000 2.407 108 W HA -0.023 4.637 4.660 0.000 0.000 0.305 108 W C 1.772 178.214 176.519 -0.127 0.000 1.196 108 W CA 1.564 58.849 57.345 -0.100 0.000 1.311 108 W CB -0.418 28.980 29.460 -0.104 0.000 1.135 108 W HN 0.226 nan 8.180 nan 0.000 0.514 109 L N 0.743 121.832 121.223 -0.224 0.000 2.083 109 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 109 L C 2.602 179.350 176.870 -0.203 0.000 1.083 109 L CA 1.421 56.016 54.840 -0.408 0.000 0.752 109 L CB -1.239 40.666 42.059 -0.256 0.000 0.899 109 L HN 0.088 nan 8.230 nan 0.000 0.433 110 A N -0.307 122.438 122.820 -0.125 0.000 2.119 110 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 110 A C 2.264 179.815 177.584 -0.056 0.000 1.153 110 A CA 1.261 53.316 52.037 0.029 0.000 0.692 110 A CB -0.423 18.589 19.000 0.021 0.000 0.799 110 A HN 0.371 nan 8.150 nan 0.000 0.458 111 A N -1.205 121.521 122.820 -0.157 0.000 2.275 111 A HA 0.257 4.577 4.320 -0.000 0.000 0.212 111 A C 1.064 178.515 177.584 -0.221 0.000 1.201 111 A CA 0.005 51.949 52.037 -0.155 0.000 0.843 111 A CB -0.057 18.854 19.000 -0.147 0.000 0.873 111 A HN 0.443 nan 8.150 nan 0.000 0.492 112 Q N 0.000 119.612 119.800 -0.314 0.000 2.315 112 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 112 Q CA 0.000 55.606 55.803 -0.328 0.000 1.022 112 Q CB 0.000 28.431 28.738 -0.512 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481