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 2hgq_1_X DATA FIRST_RESID 1 DATA SEQUENCE MRVKMHVKKG DTVLVASGKY KGRVGKVKEV LPKKYAVIVE GVNIVKKAVR DATA SEQUENCE VSPKYPQGGF IEKEAPLHAS KVRPIcPACG KPTRVRKKFL ENGKKIRVcA DATA SEQUENCE KCGGALDTEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 R N 0.093 120.560 120.500 -0.055 0.000 3.174 2 R HA 0.517 4.857 4.340 0.000 0.000 0.261 2 R C 0.181 176.461 176.300 -0.034 0.000 1.071 2 R CA -0.372 55.704 56.100 -0.041 0.000 0.936 2 R CB 0.878 31.155 30.300 -0.037 0.000 1.436 2 R HN 0.141 nan 8.270 nan 0.000 0.424 3 V N 0.912 120.810 119.914 -0.026 0.000 2.660 3 V HA -0.159 3.961 4.120 0.000 0.000 0.257 3 V C 1.031 177.114 176.094 -0.018 0.000 1.088 3 V CA 1.729 64.016 62.300 -0.020 0.000 1.106 3 V CB -0.826 30.988 31.823 -0.016 0.000 0.686 3 V HN 0.378 nan 8.190 nan 0.000 0.481 4 K N -0.803 119.583 120.400 -0.023 0.000 2.168 4 K HA 0.613 4.933 4.320 0.000 0.000 0.239 4 K C -0.228 176.353 176.600 -0.032 0.000 0.999 4 K CA -0.403 55.871 56.287 -0.020 0.000 0.900 4 K CB 1.103 33.590 32.500 -0.021 0.000 1.111 4 K HN -0.081 nan 8.250 nan 0.000 0.452 5 M N 0.072 119.661 119.600 -0.018 0.000 2.970 5 M HA 0.349 4.829 4.480 0.000 0.000 0.284 5 M C -0.160 176.147 176.300 0.011 0.000 1.254 5 M CA -0.627 54.664 55.300 -0.015 0.000 0.744 5 M CB 0.894 33.522 32.600 0.048 0.000 1.758 5 M HN 0.639 nan 8.290 nan 0.000 0.428 6 H N -0.317 118.791 119.070 0.064 0.000 3.547 6 H HA 0.575 5.131 4.556 0.000 0.000 0.202 6 H C -0.239 175.111 175.328 0.037 0.000 1.614 6 H CA -0.384 55.692 56.048 0.047 0.000 1.663 6 H CB -0.088 29.704 29.762 0.051 0.000 1.038 6 H HN 0.386 nan 8.280 nan 0.000 0.903 7 V N 0.235 120.248 119.914 0.164 0.000 3.747 7 V HA 0.140 4.260 4.120 0.000 0.000 0.299 7 V C 0.637 176.784 176.094 0.088 0.000 1.103 7 V CA -0.244 62.099 62.300 0.072 0.000 1.154 7 V CB 0.243 32.068 31.823 0.005 0.000 1.127 7 V HN 0.510 nan 8.190 nan 0.000 0.482 8 K N 0.626 121.062 120.400 0.060 0.000 4.224 8 K HA 0.391 4.711 4.320 0.000 0.000 0.287 8 K C 1.547 178.178 176.600 0.052 0.000 1.001 8 K CA 0.184 56.509 56.287 0.063 0.000 1.773 8 K CB -0.657 31.873 32.500 0.049 0.000 3.230 8 K HN 0.581 nan 8.250 nan 0.000 0.889 9 K N 1.239 121.664 120.400 0.041 0.000 2.063 9 K HA -0.053 4.267 4.320 0.000 0.000 0.208 9 K C 1.360 177.978 176.600 0.029 0.000 1.048 9 K CA 1.163 57.473 56.287 0.037 0.000 0.928 9 K CB -0.847 31.672 32.500 0.031 0.000 0.713 9 K HN 0.590 nan 8.250 nan 0.000 0.442 10 G N 1.999 110.812 108.800 0.022 0.000 2.498 10 G HA2 -0.282 3.678 3.960 0.000 0.000 0.668 10 G HA3 -0.282 3.678 3.960 0.000 0.000 0.668 10 G C -0.593 174.310 174.900 0.005 0.000 1.358 10 G CA 0.563 45.669 45.100 0.010 0.000 0.901 10 G HN 0.449 nan 8.290 nan 0.000 0.521 11 D N -0.279 120.116 120.400 -0.008 0.000 2.312 11 D HA 0.453 5.093 4.640 0.000 0.000 0.229 11 D C -0.239 176.046 176.300 -0.024 0.000 1.337 11 D CA 0.042 54.036 54.000 -0.009 0.000 0.964 11 D CB 1.002 41.800 40.800 -0.002 0.000 1.456 11 D HN 0.590 nan 8.370 nan 0.000 0.547 12 T N -1.081 113.451 114.554 -0.036 0.000 2.804 12 T HA 0.450 4.800 4.350 0.000 0.000 0.290 12 T C -0.194 174.479 174.700 -0.045 0.000 1.099 12 T CA -0.750 61.320 62.100 -0.051 0.000 1.011 12 T CB 2.204 71.022 68.868 -0.085 0.000 1.291 12 T HN 0.103 nan 8.240 nan 0.000 0.523 13 V N 1.274 121.157 119.914 -0.051 0.000 2.834 13 V HA 0.585 4.705 4.120 0.000 0.000 0.301 13 V C -1.370 174.711 176.094 -0.022 0.000 1.066 13 V CA -0.584 61.699 62.300 -0.029 0.000 1.052 13 V CB 0.248 32.047 31.823 -0.040 0.000 1.021 13 V HN 0.597 nan 8.190 nan 0.000 0.480 14 L N 6.744 127.997 121.223 0.050 0.000 2.277 14 L HA 0.514 4.854 4.340 0.000 0.000 0.284 14 L C 0.550 177.509 176.870 0.149 0.000 1.028 14 L CA 0.214 55.121 54.840 0.111 0.000 0.835 14 L CB 0.802 42.965 42.059 0.175 0.000 1.215 14 L HN 0.549 nan 8.230 nan 0.000 0.425 15 V N 1.421 121.333 119.914 -0.003 0.000 5.142 15 V HA 0.359 4.479 4.120 0.000 0.000 0.146 15 V C 1.217 177.320 176.094 0.015 0.000 1.388 15 V CA -0.118 62.092 62.300 -0.150 0.000 1.215 15 V CB -0.101 31.523 31.823 -0.331 0.000 1.360 15 V HN 0.812 nan 8.190 nan 0.000 0.377 16 A N 0.652 123.493 122.820 0.036 0.000 2.504 16 A HA 0.314 4.634 4.320 0.000 0.000 0.280 16 A C 0.576 178.341 177.584 0.302 0.000 1.125 16 A CA 1.540 53.743 52.037 0.278 0.000 0.873 16 A CB -0.826 18.536 19.000 0.604 0.000 0.997 16 A HN 0.818 nan 8.150 nan 0.000 0.542 17 S N 1.450 117.382 115.700 0.387 0.000 4.078 17 S HA 0.730 5.200 4.470 0.000 0.000 0.290 17 S C 0.751 175.424 174.600 0.121 0.000 1.069 17 S CA 0.751 59.098 58.200 0.245 0.000 1.246 17 S CB 0.080 63.410 63.200 0.217 0.000 1.659 17 S HN 1.497 nan 8.310 nan 0.000 0.624 18 G N -0.086 108.618 108.800 -0.160 0.000 3.155 18 G HA2 0.292 4.252 3.960 0.000 0.000 0.193 18 G HA3 0.292 4.252 3.960 0.000 0.000 0.193 18 G C 0.519 175.063 174.900 -0.593 0.000 1.215 18 G CA 0.132 45.057 45.100 -0.291 0.000 0.917 18 G HN 0.485 nan 8.290 nan 0.000 0.756 19 K N -0.483 119.546 120.400 -0.619 0.000 2.312 19 K HA 0.408 4.728 4.320 0.000 0.000 0.206 19 K C 0.906 177.191 176.600 -0.526 0.000 1.121 19 K CA 0.594 56.579 56.287 -0.503 0.000 0.923 19 K CB -0.240 32.149 32.500 -0.184 0.000 1.162 19 K HN 0.311 nan 8.250 nan 0.000 0.478 20 Y N 0.348 120.645 120.300 -0.005 0.000 3.300 20 Y HA -0.428 4.122 4.550 0.000 0.000 0.453 20 Y C -0.076 175.812 175.900 -0.020 0.000 1.180 20 Y CA 1.191 59.280 58.100 -0.018 0.000 2.522 20 Y CB -1.634 36.816 38.460 -0.017 0.000 0.854 20 Y HN 0.069 nan 8.280 nan 0.000 0.511 21 K N 3.373 123.823 120.400 0.084 0.000 2.046 21 K HA 0.343 4.663 4.320 0.000 0.000 0.248 21 K C 0.644 177.261 176.600 0.028 0.000 1.123 21 K CA 0.574 56.886 56.287 0.042 0.000 1.145 21 K CB 0.015 32.516 32.500 0.003 0.000 1.028 21 K HN 0.310 nan 8.250 nan 0.000 0.354 22 G N 3.344 112.162 108.800 0.030 0.000 2.664 22 G HA2 0.212 4.172 3.960 0.000 0.000 0.242 22 G HA3 0.212 4.172 3.960 0.000 0.000 0.242 22 G C -0.297 174.608 174.900 0.009 0.000 1.225 22 G CA -0.649 44.458 45.100 0.012 0.000 0.849 22 G HN 0.889 nan 8.290 nan 0.000 0.581 23 R N -1.923 118.582 120.500 0.007 0.000 3.000 23 R HA 0.268 4.608 4.340 0.000 0.000 0.280 23 R C -0.565 175.748 176.300 0.021 0.000 0.950 23 R CA -0.605 55.504 56.100 0.015 0.000 0.822 23 R CB 0.067 30.380 30.300 0.021 0.000 1.445 23 R HN 1.145 nan 8.270 nan 0.000 0.492 24 V N -0.138 119.795 119.914 0.032 0.000 2.611 24 V HA 0.218 4.338 4.120 0.000 0.000 0.296 24 V C 0.711 176.836 176.094 0.052 0.000 1.006 24 V CA 0.995 63.320 62.300 0.042 0.000 1.194 24 V CB -0.341 31.515 31.823 0.056 0.000 0.871 24 V HN 0.797 nan 8.190 nan 0.000 0.470 25 G N 4.776 113.599 108.800 0.038 0.000 2.915 25 G HA2 0.165 4.125 3.960 0.000 0.000 0.298 25 G HA3 0.165 4.125 3.960 0.000 0.000 0.298 25 G C 0.813 175.746 174.900 0.054 0.000 0.837 25 G CA -0.103 45.024 45.100 0.045 0.000 1.752 25 G HN 0.992 nan 8.290 nan 0.000 0.526 26 K N 1.315 121.750 120.400 0.058 0.000 2.189 26 K HA -0.137 4.183 4.320 0.000 0.000 0.207 26 K C 0.024 176.643 176.600 0.031 0.000 1.046 26 K CA 1.238 57.552 56.287 0.046 0.000 0.928 26 K CB -0.081 32.439 32.500 0.033 0.000 0.720 26 K HN 0.336 nan 8.250 nan 0.000 0.458 27 V N 1.272 121.210 119.914 0.040 0.000 2.966 27 V HA 0.171 4.291 4.120 0.000 0.000 0.288 27 V C -1.720 174.418 176.094 0.074 0.000 1.380 27 V CA -1.126 61.198 62.300 0.039 0.000 0.966 27 V CB 2.233 34.059 31.823 0.006 0.000 1.115 27 V HN 0.323 nan 8.190 nan 0.000 0.436 28 K N 3.644 124.089 120.400 0.076 0.000 2.601 28 K HA 0.597 4.917 4.320 0.000 0.000 0.249 28 K C -0.330 176.298 176.600 0.046 0.000 0.966 28 K CA -0.604 55.747 56.287 0.106 0.000 0.827 28 K CB 2.258 34.873 32.500 0.191 0.000 1.178 28 K HN 0.687 nan 8.250 nan 0.000 0.437 29 E N 1.044 121.241 120.200 -0.006 0.000 2.683 29 E HA -0.029 4.321 4.350 0.000 0.000 0.266 29 E C 0.712 177.306 176.600 -0.011 0.000 1.434 29 E CA 0.023 56.407 56.400 -0.026 0.000 1.137 29 E CB 0.559 30.219 29.700 -0.066 0.000 0.992 29 E HN 0.399 nan 8.360 nan 0.000 0.607 30 V N -0.162 119.739 119.914 -0.021 0.000 2.599 30 V HA -0.047 4.073 4.120 0.000 0.000 0.237 30 V C 1.667 177.744 176.094 -0.028 0.000 1.081 30 V CA 0.739 63.030 62.300 -0.015 0.000 1.107 30 V CB -0.298 31.517 31.823 -0.013 0.000 0.808 30 V HN 0.509 nan 8.190 nan 0.000 0.486 31 L N 1.069 122.269 121.223 -0.038 0.000 2.157 31 L HA 0.264 4.604 4.340 0.000 0.000 0.201 31 L C -1.390 175.440 176.870 -0.068 0.000 1.221 31 L CA 0.116 54.929 54.840 -0.045 0.000 0.915 31 L CB -0.351 41.685 42.059 -0.040 0.000 1.013 31 L HN 0.214 nan 8.230 nan 0.000 0.522 32 P HA -0.055 nan 4.420 nan 0.000 0.258 32 P C -0.304 176.888 177.300 -0.181 0.000 1.214 32 P CA 0.471 63.501 63.100 -0.117 0.000 0.872 32 P CB 0.275 31.911 31.700 -0.107 0.000 0.890 33 K N 2.405 122.680 120.400 -0.209 0.000 2.385 33 K HA -0.180 4.140 4.320 0.000 0.000 0.202 33 K C 0.476 176.676 176.600 -0.666 0.000 1.044 33 K CA 0.926 57.042 56.287 -0.285 0.000 0.933 33 K CB -0.331 32.084 32.500 -0.142 0.000 0.744 33 K HN 0.520 nan 8.250 nan 0.000 0.479 34 K N 1.430 121.452 120.400 -0.630 0.000 2.344 34 K HA -0.203 4.117 4.320 0.000 0.000 0.240 34 K C -0.761 175.595 176.600 -0.406 0.000 1.136 34 K CA 0.905 56.867 56.287 -0.541 0.000 1.178 34 K CB -0.579 31.776 32.500 -0.242 0.000 0.718 34 K HN 0.108 nan 8.250 nan 0.000 0.513 35 Y N -0.846 119.459 120.300 0.009 0.000 2.492 35 Y HA 0.607 5.157 4.550 0.000 0.000 0.346 35 Y C -0.476 175.425 175.900 0.001 0.000 0.997 35 Y CA -2.157 55.949 58.100 0.010 0.000 1.025 35 Y CB 1.309 39.788 38.460 0.031 0.000 1.263 35 Y HN 0.375 nan 8.280 nan 0.000 0.454 36 A N 2.069 124.995 122.820 0.177 0.000 2.273 36 A HA 0.535 4.855 4.320 0.000 0.000 0.320 36 A C 0.212 177.844 177.584 0.081 0.000 1.358 36 A CA -0.525 51.566 52.037 0.091 0.000 0.910 36 A CB 0.923 19.913 19.000 -0.017 0.000 1.159 36 A HN 0.999 nan 8.150 nan 0.000 0.526 37 V N 4.135 124.100 119.914 0.084 0.000 3.510 37 V HA 0.009 4.129 4.120 0.000 0.000 0.270 37 V C 0.915 177.065 176.094 0.094 0.000 1.201 37 V CA 0.928 63.265 62.300 0.062 0.000 1.166 37 V CB -1.461 30.380 31.823 0.030 0.000 0.825 37 V HN 0.864 nan 8.190 nan 0.000 0.484 38 I N -0.384 120.268 120.570 0.136 0.000 6.697 38 I HA -0.199 3.971 4.170 0.000 0.000 0.126 38 I C -0.040 176.188 176.117 0.184 0.000 1.764 38 I CA 0.434 61.899 61.300 0.275 0.000 2.245 38 I CB -1.222 36.989 38.000 0.351 0.000 3.404 38 I HN 0.211 nan 8.210 nan 0.000 0.228 39 V N 1.547 121.538 119.914 0.129 0.000 2.719 39 V HA 0.399 4.519 4.120 0.000 0.000 0.330 39 V C 0.054 176.182 176.094 0.057 0.000 1.224 39 V CA 0.177 62.520 62.300 0.072 0.000 1.314 39 V CB 0.866 32.711 31.823 0.037 0.000 1.416 39 V HN 0.569 nan 8.190 nan 0.000 0.651 40 E N 0.111 120.360 120.200 0.082 0.000 6.559 40 E HA 0.186 4.536 4.350 0.000 0.000 0.203 40 E C -0.006 176.639 176.600 0.074 0.000 0.998 40 E CA 0.501 56.936 56.400 0.059 0.000 1.460 40 E CB -0.883 28.835 29.700 0.030 0.000 0.870 40 E HN 0.552 nan 8.360 nan 0.000 0.306 41 G N 1.236 110.091 108.800 0.091 0.000 3.364 41 G HA2 0.891 4.851 3.960 0.000 0.000 0.191 41 G HA3 0.891 4.851 3.960 0.000 0.000 0.191 41 G C 0.234 175.173 174.900 0.065 0.000 1.352 41 G CA 0.457 45.609 45.100 0.087 0.000 0.758 41 G HN 1.095 nan 8.290 nan 0.000 0.730 42 V N -3.231 116.727 119.914 0.074 0.000 3.779 42 V HA 0.512 4.632 4.120 0.000 0.000 0.324 42 V C 0.011 176.141 176.094 0.060 0.000 1.828 42 V CA 0.098 62.430 62.300 0.054 0.000 0.907 42 V CB 0.984 32.829 31.823 0.037 0.000 0.901 42 V HN 0.425 nan 8.190 nan 0.000 0.476 43 N N -1.473 117.255 118.700 0.045 0.000 2.200 43 N HA 0.511 5.251 4.740 0.000 0.000 0.233 43 N C 0.567 176.099 175.510 0.037 0.000 1.236 43 N CA 0.588 53.665 53.050 0.045 0.000 0.845 43 N CB 0.923 39.432 38.487 0.037 0.000 1.257 43 N HN 0.751 nan 8.380 nan 0.000 0.472 44 I N 0.787 121.374 120.570 0.028 0.000 5.935 44 I HA -0.283 3.887 4.170 0.000 0.000 0.128 44 I C 0.010 176.138 176.117 0.019 0.000 1.817 44 I CA 0.362 61.674 61.300 0.020 0.000 2.060 44 I CB -1.685 36.325 38.000 0.017 0.000 3.409 44 I HN 0.029 nan 8.210 nan 0.000 0.176 45 V N -0.311 119.617 119.914 0.022 0.000 5.214 45 V HA -0.318 3.802 4.120 0.000 0.000 0.185 45 V C 1.309 177.414 176.094 0.017 0.000 0.725 45 V CA 1.557 63.870 62.300 0.023 0.000 0.624 45 V CB -1.815 30.021 31.823 0.021 0.000 0.330 45 V HN 0.543 nan 8.190 nan 0.000 0.464 46 K N 0.866 121.276 120.400 0.017 0.000 2.551 46 K HA -0.231 4.089 4.320 0.000 0.000 0.261 46 K C 1.680 178.279 176.600 -0.002 0.000 1.036 46 K CA 1.364 57.657 56.287 0.010 0.000 1.078 46 K CB 0.107 32.616 32.500 0.015 0.000 0.757 46 K HN 0.778 nan 8.250 nan 0.000 0.456 47 K N 1.483 121.878 120.400 -0.007 0.000 2.265 47 K HA -0.349 3.971 4.320 0.000 0.000 0.210 47 K C 1.057 177.637 176.600 -0.033 0.000 1.036 47 K CA 2.087 58.363 56.287 -0.018 0.000 0.934 47 K CB -0.447 32.042 32.500 -0.017 0.000 0.765 47 K HN 0.856 nan 8.250 nan 0.000 0.485 48 A N -1.360 121.432 122.820 -0.045 0.000 3.667 48 A HA -0.123 4.197 4.320 0.000 0.000 0.218 48 A C 0.582 178.104 177.584 -0.104 0.000 1.273 48 A CA 0.472 52.455 52.037 -0.089 0.000 1.335 48 A CB -2.446 16.502 19.000 -0.087 0.000 1.059 48 A HN 0.343 nan 8.150 nan 0.000 0.850 49 V N -2.360 117.516 119.914 -0.063 0.000 3.336 49 V HA 0.626 4.746 4.120 0.000 0.000 0.304 49 V C 1.380 177.448 176.094 -0.044 0.000 1.073 49 V CA 0.114 62.383 62.300 -0.050 0.000 1.074 49 V CB 1.040 32.847 31.823 -0.027 0.000 1.161 49 V HN 0.431 nan 8.190 nan 0.000 0.460 50 R N -0.139 120.343 120.500 -0.030 0.000 2.427 50 R HA 0.278 4.618 4.340 0.000 0.000 0.262 50 R C 1.216 177.515 176.300 -0.001 0.000 0.943 50 R CA 0.083 56.175 56.100 -0.012 0.000 1.081 50 R CB 0.330 30.624 30.300 -0.011 0.000 1.166 50 R HN 0.779 nan 8.270 nan 0.000 0.534 51 V N -0.283 119.628 119.914 -0.005 0.000 2.270 51 V HA -0.118 4.002 4.120 0.000 0.000 0.245 51 V C 1.371 177.471 176.094 0.010 0.000 1.043 51 V CA 1.510 63.811 62.300 0.002 0.000 1.014 51 V CB -0.011 31.811 31.823 -0.002 0.000 0.645 51 V HN 0.179 nan 8.190 nan 0.000 0.447 52 S N -0.563 115.144 115.700 0.011 0.000 2.694 52 S HA 0.355 4.825 4.470 0.000 0.000 0.278 52 S C -2.504 172.113 174.600 0.028 0.000 1.152 52 S CA -1.349 56.864 58.200 0.023 0.000 1.010 52 S CB 0.960 64.175 63.200 0.025 0.000 1.104 52 S HN 0.215 nan 8.310 nan 0.000 0.547 53 P HA 0.020 nan 4.420 nan 0.000 0.264 53 P C 0.017 177.353 177.300 0.061 0.000 1.179 53 P CA 0.094 63.230 63.100 0.061 0.000 0.763 53 P CB 0.389 32.138 31.700 0.081 0.000 0.806 54 K N 2.575 123.010 120.400 0.058 0.000 2.304 54 K HA -0.190 4.130 4.320 0.000 0.000 0.204 54 K C 0.004 176.568 176.600 -0.061 0.000 1.044 54 K CA 1.531 57.822 56.287 0.008 0.000 0.932 54 K CB -0.985 31.530 32.500 0.025 0.000 0.735 54 K HN 0.501 nan 8.250 nan 0.000 0.468 55 Y N 1.458 121.761 120.300 0.005 0.000 2.854 55 Y HA 0.288 4.838 4.550 0.000 0.000 0.330 55 Y C -2.118 173.785 175.900 0.006 0.000 1.037 55 Y CA -2.550 55.553 58.100 0.005 0.000 1.263 55 Y CB 1.084 39.546 38.460 0.004 0.000 1.120 55 Y HN 0.108 nan 8.280 nan 0.000 0.532 56 P HA 0.312 nan 4.420 nan 0.000 0.297 56 P C -1.072 176.261 177.300 0.054 0.000 1.307 56 P CA -0.371 62.761 63.100 0.053 0.000 0.773 56 P CB 1.808 33.518 31.700 0.017 0.000 1.265 57 Q N -1.461 118.364 119.800 0.042 0.000 3.963 57 Q HA 0.089 4.429 4.340 0.000 0.000 0.115 57 Q C 0.037 176.062 176.000 0.041 0.000 0.765 57 Q CA -0.255 55.572 55.803 0.039 0.000 0.989 57 Q CB -1.227 27.537 28.738 0.043 0.000 1.393 57 Q HN 0.878 nan 8.270 nan 0.000 0.502 58 G N -0.254 108.570 108.800 0.040 0.000 2.882 58 G HA2 -0.026 3.934 3.960 0.000 0.000 0.229 58 G HA3 -0.026 3.934 3.960 0.000 0.000 0.229 58 G C 0.876 175.813 174.900 0.062 0.000 0.894 58 G CA 0.704 45.834 45.100 0.050 0.000 0.963 58 G HN 0.533 nan 8.290 nan 0.000 0.415 59 G N 0.799 109.649 108.800 0.084 0.000 2.808 59 G HA2 0.169 4.129 3.960 0.000 0.000 0.210 59 G HA3 0.169 4.129 3.960 0.000 0.000 0.210 59 G C 0.696 175.699 174.900 0.172 0.000 1.177 59 G CA -0.503 44.654 45.100 0.095 0.000 0.853 59 G HN 0.641 nan 8.290 nan 0.000 0.625 60 F N 2.034 121.990 119.950 0.009 0.000 2.650 60 F HA 0.291 4.818 4.527 0.000 0.000 0.338 60 F C -0.516 175.290 175.800 0.010 0.000 1.311 60 F CA -0.977 57.028 58.000 0.009 0.000 1.106 60 F CB 0.030 39.036 39.000 0.010 0.000 1.500 60 F HN -0.146 nan 8.300 nan 0.000 0.670 61 I N 4.839 125.573 120.570 0.274 0.000 2.315 61 I HA 0.192 4.362 4.170 0.000 0.000 0.291 61 I C -0.192 175.967 176.117 0.069 0.000 1.006 61 I CA 0.053 61.406 61.300 0.088 0.000 1.265 61 I CB 1.221 39.265 38.000 0.074 0.000 1.387 61 I HN 0.312 nan 8.210 nan 0.000 0.475 62 E N 5.987 126.124 120.200 -0.104 0.000 2.956 62 E HA 0.191 4.541 4.350 0.000 0.000 0.353 62 E C -1.111 175.425 176.600 -0.108 0.000 1.131 62 E CA -0.399 55.935 56.400 -0.110 0.000 0.851 62 E CB 0.647 30.201 29.700 -0.243 0.000 1.500 62 E HN 0.411 nan 8.360 nan 0.000 0.384 63 K N 1.081 121.458 120.400 -0.039 0.000 2.367 63 K HA 0.362 4.682 4.320 0.000 0.000 0.263 63 K C -0.252 176.368 176.600 0.033 0.000 1.000 63 K CA -0.810 55.464 56.287 -0.022 0.000 0.891 63 K CB 1.614 34.097 32.500 -0.028 0.000 1.117 63 K HN -0.101 nan 8.250 nan 0.000 0.443 64 E N 2.211 122.465 120.200 0.089 0.000 2.109 64 E HA 0.269 4.619 4.350 0.000 0.000 0.278 64 E C -0.203 176.557 176.600 0.268 0.000 0.954 64 E CA -0.172 56.344 56.400 0.192 0.000 0.779 64 E CB 1.393 31.239 29.700 0.244 0.000 1.093 64 E HN 0.684 nan 8.360 nan 0.000 0.401 65 A N 5.476 128.412 122.820 0.194 0.000 2.353 65 A HA 0.352 4.672 4.320 0.000 0.000 0.218 65 A C -1.566 176.202 177.584 0.306 0.000 1.760 65 A CA -0.109 52.015 52.037 0.146 0.000 0.638 65 A CB -1.320 17.716 19.000 0.061 0.000 1.280 65 A HN 0.596 nan 8.150 nan 0.000 0.511 66 P HA -0.009 nan 4.420 nan 0.000 0.271 66 P C -0.731 176.765 177.300 0.326 0.000 1.164 66 P CA 0.926 64.151 63.100 0.209 0.000 0.758 66 P CB 0.168 31.954 31.700 0.144 0.000 0.769 67 L N 2.919 124.306 121.223 0.273 0.000 2.679 67 L HA 0.252 4.592 4.340 0.000 0.000 0.238 67 L C 0.321 177.342 176.870 0.250 0.000 1.330 67 L CA 0.505 55.524 54.840 0.299 0.000 0.935 67 L CB -0.569 41.704 42.059 0.356 0.000 1.243 67 L HN 0.475 nan 8.230 nan 0.000 0.484 68 H N 0.653 119.762 119.070 0.064 0.000 3.078 68 H HA 0.463 5.019 4.556 0.000 0.000 0.263 68 H C 0.520 175.841 175.328 -0.011 0.000 1.177 68 H CA -0.051 56.018 56.048 0.036 0.000 1.128 68 H CB 0.956 30.744 29.762 0.043 0.000 1.623 68 H HN 0.569 nan 8.280 nan 0.000 0.592 69 A N 1.000 123.830 122.820 0.017 0.000 2.477 69 A HA 0.088 4.408 4.320 0.000 0.000 0.246 69 A C 0.788 178.284 177.584 -0.148 0.000 1.078 69 A CA 0.193 52.174 52.037 -0.093 0.000 0.770 69 A CB 0.348 19.230 19.000 -0.197 0.000 1.011 69 A HN 0.357 nan 8.150 nan 0.000 0.494 70 S N 2.167 117.779 115.700 -0.146 0.000 3.697 70 S HA 0.255 4.725 4.470 0.000 0.000 0.207 70 S C 0.195 174.693 174.600 -0.171 0.000 1.459 70 S CA -0.627 57.476 58.200 -0.162 0.000 1.122 70 S CB -1.269 61.850 63.200 -0.135 0.000 1.311 70 S HN 0.594 nan 8.310 nan 0.000 0.487 71 K N 1.000 121.255 120.400 -0.240 0.000 2.609 71 K HA 0.009 4.329 4.320 0.000 0.000 0.274 71 K C 0.414 176.929 176.600 -0.141 0.000 0.977 71 K CA 0.588 56.745 56.287 -0.217 0.000 1.008 71 K CB -0.227 32.071 32.500 -0.337 0.000 0.843 71 K HN 0.322 nan 8.250 nan 0.000 0.504 72 V N 0.547 120.405 119.914 -0.093 0.000 3.725 72 V HA -0.303 3.817 4.120 0.000 0.000 0.530 72 V C -0.609 175.454 176.094 -0.053 0.000 0.682 72 V CA 1.133 63.398 62.300 -0.058 0.000 2.090 72 V CB -0.180 31.614 31.823 -0.048 0.000 2.494 72 V HN 0.855 nan 8.190 nan 0.000 0.517 73 R N 4.415 124.894 120.500 -0.036 0.000 3.107 73 R HA 0.350 4.690 4.340 0.000 0.000 0.251 73 R C -2.444 173.844 176.300 -0.021 0.000 1.818 73 R CA -0.990 55.092 56.100 -0.031 0.000 1.228 73 R CB 1.843 32.125 30.300 -0.030 0.000 1.459 73 R HN 0.544 nan 8.270 nan 0.000 0.520 74 P HA 0.050 nan 4.420 nan 0.000 0.338 74 P C 0.469 177.762 177.300 -0.012 0.000 1.417 74 P CA -0.282 62.810 63.100 -0.013 0.000 0.868 74 P CB 0.593 32.286 31.700 -0.012 0.000 2.131 75 I N -0.713 119.850 120.570 -0.010 0.000 3.605 75 I HA 0.047 4.217 4.170 0.000 0.000 0.301 75 I C -0.022 176.087 176.117 -0.013 0.000 1.267 75 I CA 0.063 61.357 61.300 -0.010 0.000 1.236 75 I CB -1.663 36.333 38.000 -0.008 0.000 1.010 75 I HN 0.077 nan 8.210 nan 0.000 0.491 76 c N 2.780 121.371 118.600 -0.016 0.000 2.482 76 c HA 0.529 5.099 4.570 0.000 0.000 0.317 76 c C -1.378 172.696 174.090 -0.027 0.000 1.197 76 c CA -1.456 54.861 56.329 -0.021 0.000 1.432 76 c CB 1.724 44.223 42.510 -0.020 0.000 2.062 76 c HN 0.191 nan 8.230 nan 0.000 0.471 77 P HA 0.094 nan 4.420 nan 0.000 0.204 77 P C 0.155 177.423 177.300 -0.054 0.000 1.215 77 P CA 0.957 64.033 63.100 -0.041 0.000 0.908 77 P CB 0.106 31.781 31.700 -0.042 0.000 0.738 78 A N 0.307 123.091 122.820 -0.061 0.000 2.437 78 A HA 0.451 4.771 4.320 0.000 0.000 0.303 78 A C 0.557 178.106 177.584 -0.058 0.000 1.324 78 A CA -0.174 51.819 52.037 -0.073 0.000 0.983 78 A CB -1.464 17.485 19.000 -0.084 0.000 1.142 78 A HN 0.564 nan 8.150 nan 0.000 0.541 79 C N 1.274 120.539 119.300 -0.058 0.000 3.082 79 C HA 0.881 5.341 4.460 0.000 0.000 0.324 79 C C 0.651 175.616 174.990 -0.041 0.000 1.210 79 C CA -0.030 58.963 59.018 -0.042 0.000 1.366 79 C CB 0.989 28.710 27.740 -0.032 0.000 1.756 79 C HN 1.174 nan 8.230 nan 0.000 0.485 80 G N 1.623 110.409 108.800 -0.023 0.000 2.553 80 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 80 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 80 G C -0.842 174.057 174.900 -0.001 0.000 1.349 80 G CA -0.606 44.489 45.100 -0.007 0.000 1.037 80 G HN 0.966 nan 8.290 nan 0.000 0.508 81 K N 1.094 121.506 120.400 0.018 0.000 2.323 81 K HA 0.289 4.609 4.320 0.000 0.000 0.259 81 K C -1.621 174.991 176.600 0.020 0.000 0.947 81 K CA -1.405 54.894 56.287 0.020 0.000 0.819 81 K CB 2.519 35.039 32.500 0.034 0.000 1.109 81 K HN 0.356 nan 8.250 nan 0.000 0.429 82 P HA 0.087 nan 4.420 nan 0.000 0.239 82 P C 0.165 177.473 177.300 0.013 0.000 1.302 82 P CA 0.586 63.693 63.100 0.012 0.000 0.676 82 P CB 0.493 32.197 31.700 0.008 0.000 1.093 83 T N -3.085 111.475 114.554 0.011 0.000 3.462 83 T HA 0.161 4.511 4.350 0.000 0.000 0.093 83 T C -0.282 174.422 174.700 0.007 0.000 0.558 83 T CA -0.228 61.877 62.100 0.010 0.000 0.621 83 T CB 0.100 68.972 68.868 0.008 0.000 0.788 83 T HN 0.686 nan 8.240 nan 0.000 0.204 84 R N 0.380 120.883 120.500 0.005 0.000 2.752 84 R HA 0.673 5.013 4.340 0.000 0.000 0.277 84 R C -1.970 174.332 176.300 0.004 0.000 1.024 84 R CA -0.320 55.782 56.100 0.004 0.000 0.866 84 R CB 0.413 30.713 30.300 0.001 0.000 1.278 84 R HN 0.354 nan 8.270 nan 0.000 0.473 85 V N 1.706 121.622 119.914 0.004 0.000 3.686 85 V HA 0.236 4.356 4.120 0.000 0.000 0.299 85 V C 1.469 177.567 176.094 0.007 0.000 1.607 85 V CA 0.383 62.686 62.300 0.005 0.000 1.172 85 V CB 0.106 31.933 31.823 0.008 0.000 0.972 85 V HN 0.897 nan 8.190 nan 0.000 0.442 86 R N 1.136 121.639 120.500 0.004 0.000 1.467 86 R HA -0.485 3.855 4.340 0.000 0.000 0.058 86 R C 1.642 177.953 176.300 0.017 0.000 0.956 86 R CA 2.915 59.018 56.100 0.005 0.000 1.821 86 R CB -0.836 29.461 30.300 -0.006 0.000 0.298 86 R HN 0.395 nan 8.270 nan 0.000 0.684 87 K N -0.962 119.453 120.400 0.024 0.000 4.018 87 K HA -0.168 4.152 4.320 0.000 0.000 0.416 87 K C -0.053 176.582 176.600 0.057 0.000 0.464 87 K CA 2.614 58.922 56.287 0.035 0.000 1.816 87 K CB -0.870 31.646 32.500 0.027 0.000 0.928 87 K HN 0.503 nan 8.250 nan 0.000 0.497 88 K N -0.294 120.144 120.400 0.063 0.000 2.221 88 K HA 0.347 4.667 4.320 0.000 0.000 0.243 88 K C -0.842 175.847 176.600 0.149 0.000 0.968 88 K CA -0.732 55.618 56.287 0.105 0.000 0.846 88 K CB 0.658 33.208 32.500 0.084 0.000 1.141 88 K HN -0.058 nan 8.250 nan 0.000 0.434 89 F N 4.136 124.087 119.950 0.003 0.000 2.569 89 F HA -0.004 4.523 4.527 0.000 0.000 0.395 89 F C 0.025 175.826 175.800 0.003 0.000 1.028 89 F CA 0.753 58.755 58.000 0.003 0.000 1.158 89 F CB -0.307 38.695 39.000 0.002 0.000 1.023 89 F HN 0.477 nan 8.300 nan 0.000 0.547 90 L N 3.841 124.962 121.223 -0.169 0.000 3.423 90 L HA -0.260 4.080 4.340 0.000 0.000 0.671 90 L C -0.536 176.318 176.870 -0.026 0.000 1.083 90 L CA 0.635 55.405 54.840 -0.116 0.000 1.201 90 L CB -1.198 40.810 42.059 -0.085 0.000 1.578 90 L HN 0.644 nan 8.230 nan 0.000 0.839 91 E N 1.228 121.411 120.200 -0.028 0.000 2.325 91 E HA 0.424 4.774 4.350 0.000 0.000 0.248 91 E C 0.897 177.492 176.600 -0.009 0.000 0.912 91 E CA -0.411 55.987 56.400 -0.003 0.000 0.782 91 E CB 0.651 30.360 29.700 0.015 0.000 1.264 91 E HN 0.411 nan 8.360 nan 0.000 0.417 92 N N 2.734 121.430 118.700 -0.006 0.000 2.178 92 N HA 0.005 4.745 4.740 0.000 0.000 0.189 92 N C 0.658 176.169 175.510 0.002 0.000 1.048 92 N CA 0.845 53.892 53.050 -0.005 0.000 0.855 92 N CB -0.422 38.063 38.487 -0.004 0.000 1.028 92 N HN 0.581 nan 8.380 nan 0.000 0.441 93 G N 2.457 111.260 108.800 0.005 0.000 2.369 93 G HA2 -0.297 3.663 3.960 0.000 0.000 0.286 93 G HA3 -0.297 3.663 3.960 0.000 0.000 0.286 93 G C 0.166 175.071 174.900 0.008 0.000 0.938 93 G CA 0.389 45.494 45.100 0.009 0.000 1.271 93 G HN 0.359 nan 8.290 nan 0.000 0.488 94 K N -0.023 120.383 120.400 0.009 0.000 2.836 94 K HA 0.039 4.359 4.320 0.000 0.000 0.236 94 K C 1.562 178.170 176.600 0.013 0.000 1.015 94 K CA 0.132 56.426 56.287 0.011 0.000 1.194 94 K CB 0.102 32.610 32.500 0.013 0.000 1.002 94 K HN 0.701 nan 8.250 nan 0.000 0.479 95 K N 1.013 121.420 120.400 0.011 0.000 2.393 95 K HA -0.082 4.238 4.320 0.000 0.000 0.264 95 K C -0.353 176.253 176.600 0.010 0.000 0.979 95 K CA 0.238 56.532 56.287 0.010 0.000 0.893 95 K CB 0.367 32.872 32.500 0.009 0.000 0.967 95 K HN -0.081 nan 8.250 nan 0.000 0.521 96 I N 2.787 123.362 120.570 0.007 0.000 2.312 96 I HA 0.308 4.478 4.170 0.000 0.000 0.290 96 I C -0.250 175.868 176.117 0.001 0.000 1.008 96 I CA 0.096 61.399 61.300 0.005 0.000 1.226 96 I CB 1.334 39.334 38.000 0.000 0.000 1.371 96 I HN 0.423 nan 8.210 nan 0.000 0.468 97 R N 5.714 126.215 120.500 0.001 0.000 2.502 97 R HA 0.860 5.200 4.340 0.000 0.000 0.298 97 R C -1.676 174.623 176.300 -0.002 0.000 1.018 97 R CA -0.754 55.346 56.100 -0.000 0.000 0.899 97 R CB 2.374 32.675 30.300 0.002 0.000 1.181 97 R HN 0.407 nan 8.270 nan 0.000 0.444 98 V N 1.520 121.431 119.914 -0.005 0.000 2.966 98 V HA 0.117 4.237 4.120 0.000 0.000 0.288 98 V C 0.807 176.896 176.094 -0.009 0.000 1.380 98 V CA -1.097 61.199 62.300 -0.006 0.000 0.966 98 V CB 1.064 32.882 31.823 -0.009 0.000 1.115 98 V HN 1.209 nan 8.190 nan 0.000 0.436 99 c N 1.568 120.163 118.600 -0.008 0.000 0.169 99 c HA -0.102 4.468 4.570 0.000 0.000 0.017 99 c C 1.638 175.723 174.090 -0.009 0.000 0.171 99 c CA 1.139 57.463 56.329 -0.010 0.000 0.499 99 c CB -1.869 40.632 42.510 -0.014 0.000 3.212 99 c HN 2.592 nan 8.230 nan 0.000 1.118 100 A N 2.194 125.008 122.820 -0.011 0.000 2.281 100 A HA 0.613 4.933 4.320 0.000 0.000 0.271 100 A C 0.134 177.713 177.584 -0.008 0.000 1.196 100 A CA 1.135 53.167 52.037 -0.009 0.000 0.807 100 A CB -0.101 18.892 19.000 -0.011 0.000 1.138 100 A HN 1.058 nan 8.150 nan 0.000 0.506 101 K N -2.513 117.883 120.400 -0.007 0.000 2.532 101 K HA 0.630 4.950 4.320 0.000 0.000 0.265 101 K C -1.719 174.878 176.600 -0.005 0.000 0.948 101 K CA -0.121 56.162 56.287 -0.005 0.000 0.842 101 K CB 2.256 34.755 32.500 -0.002 0.000 1.392 101 K HN 0.735 nan 8.250 nan 0.000 0.436 102 C N 0.474 119.772 119.300 -0.004 0.000 3.006 102 C HA 0.665 5.125 4.460 0.000 0.000 0.359 102 C C 0.662 175.652 174.990 0.000 0.000 1.103 102 C CA -0.388 58.629 59.018 -0.003 0.000 1.286 102 C CB 1.318 29.054 27.740 -0.006 0.000 1.694 102 C HN 1.005 nan 8.230 nan 0.000 0.511 103 G N 0.932 109.734 108.800 0.003 0.000 3.342 103 G HA2 0.452 4.412 3.960 0.000 0.000 0.252 103 G HA3 0.452 4.412 3.960 0.000 0.000 0.252 103 G C 0.924 175.829 174.900 0.008 0.000 1.011 103 G CA 0.560 45.664 45.100 0.006 0.000 0.869 103 G HN 1.993 nan 8.290 nan 0.000 0.514 104 G N 0.398 109.202 108.800 0.007 0.000 2.246 104 G HA2 0.152 4.112 3.960 0.000 0.000 0.273 104 G HA3 0.152 4.112 3.960 0.000 0.000 0.273 104 G C 0.621 175.527 174.900 0.009 0.000 1.055 104 G CA 0.230 45.335 45.100 0.008 0.000 0.851 104 G HN 1.548 nan 8.290 nan 0.000 0.500 105 A N -0.491 122.334 122.820 0.008 0.000 2.598 105 A HA 0.333 4.653 4.320 0.000 0.000 0.239 105 A C 1.668 179.258 177.584 0.010 0.000 1.032 105 A CA 0.809 52.851 52.037 0.009 0.000 0.760 105 A CB 0.113 19.118 19.000 0.008 0.000 0.946 105 A HN 1.193 nan 8.150 nan 0.000 0.512 106 L N 1.319 122.548 121.223 0.011 0.000 2.661 106 L HA -0.149 4.191 4.340 0.000 0.000 0.236 106 L C 1.130 178.006 176.870 0.010 0.000 1.176 106 L CA 0.635 55.482 54.840 0.011 0.000 0.836 106 L CB -0.706 41.360 42.059 0.011 0.000 0.960 106 L HN 0.724 nan 8.230 nan 0.000 0.455 107 D N -0.964 119.441 120.400 0.009 0.000 2.406 107 D HA 0.063 4.703 4.640 0.000 0.000 0.288 107 D C 1.445 177.749 176.300 0.008 0.000 1.186 107 D CA 0.314 54.319 54.000 0.008 0.000 1.098 107 D CB 0.602 41.406 40.800 0.007 0.000 1.160 107 D HN -0.126 nan 8.370 nan 0.000 0.561 108 T N 0.185 114.743 114.554 0.007 0.000 3.217 108 T HA -0.271 4.079 4.350 0.000 0.000 0.240 108 T C 0.119 174.823 174.700 0.007 0.000 0.989 108 T CA 1.718 63.822 62.100 0.006 0.000 1.192 108 T CB -0.201 68.669 68.868 0.005 0.000 0.781 108 T HN 0.365 nan 8.240 nan 0.000 0.519 109 E N -1.104 119.100 120.200 0.007 0.000 2.451 109 E HA 0.372 4.722 4.350 0.000 0.000 0.295 109 E C -0.488 176.118 176.600 0.009 0.000 0.966 109 E CA -0.491 55.914 56.400 0.008 0.000 0.808 109 E CB 1.803 31.507 29.700 0.007 0.000 1.242 109 E HN 0.349 nan 8.360 nan 0.000 0.412 110 E N 0.000 120.207 120.200 0.011 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.408 56.400 0.013 0.000 0.976 110 E CB 0.000 29.709 29.700 0.015 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440