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 2h7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE QAKGPPYTLc FEcNRETCSN cFKDNRcPPY HRTcYTLYRP DGNGEMKWAV DATA SEQUENCE KGcAKTcPTA QPGESVQccN TPKcNDY 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 Q HA 0.000 nan 4.340 nan 0.000 0.000 1 Q C 0.000 175.991 176.000 -0.015 0.000 0.000 1 Q CA 0.000 55.796 55.803 -0.011 0.000 0.000 1 Q CB 0.000 28.731 28.738 -0.012 0.000 0.000 2 A N 2.052 124.859 122.820 -0.022 0.000 2.785 2 A HA 0.200 4.522 4.320 0.003 0.000 0.294 2 A C 0.411 177.979 177.584 -0.027 0.000 1.597 2 A CA 0.070 52.094 52.037 -0.023 0.000 1.283 2 A CB -0.363 18.621 19.000 -0.027 0.000 1.088 2 A HN 0.503 nan 8.150 nan 0.000 0.568 3 K N 1.306 121.695 120.400 -0.018 0.000 2.543 3 K HA 0.152 4.474 4.320 0.003 0.000 0.279 3 K C 1.274 177.860 176.600 -0.023 0.000 1.001 3 K CA 1.682 57.959 56.287 -0.016 0.000 1.088 3 K CB -0.002 32.495 32.500 -0.006 0.000 0.863 3 K HN 1.136 nan 8.250 nan 0.000 0.488 4 G N 3.645 112.427 108.800 -0.030 0.000 2.738 4 G HA2 -0.127 3.835 3.960 0.003 0.000 0.195 4 G HA3 -0.127 3.835 3.960 0.003 0.000 0.195 4 G C -2.287 172.565 174.900 -0.079 0.000 1.001 4 G CA -0.287 44.789 45.100 -0.041 0.000 0.759 4 G HN 0.675 nan 8.290 nan 0.000 0.494 5 P HA 0.219 nan 4.420 nan 0.000 0.262 5 P C -1.767 175.415 177.300 -0.196 0.000 1.199 5 P CA -0.591 62.400 63.100 -0.182 0.000 0.763 5 P CB 1.577 33.182 31.700 -0.159 0.000 0.790 6 P HA -0.076 nan 4.420 nan 0.000 0.222 6 P C -0.125 177.105 177.300 -0.116 0.000 1.153 6 P CA 1.328 64.290 63.100 -0.230 0.000 0.798 6 P CB 0.003 31.589 31.700 -0.189 0.000 0.796 7 Y N -4.531 115.724 120.300 -0.074 0.000 2.725 7 Y HA 0.740 5.291 4.550 0.002 0.000 0.333 7 Y C -0.504 175.382 175.900 -0.025 0.000 1.242 7 Y CA -1.289 56.790 58.100 -0.034 0.000 1.059 7 Y CB 0.199 38.628 38.460 -0.052 0.000 1.306 7 Y HN -0.325 nan 8.280 nan 0.000 0.454 8 T N 0.655 115.346 114.554 0.228 0.000 2.841 8 T HA 0.756 5.108 4.350 0.003 0.000 0.276 8 T C -1.508 173.294 174.700 0.169 0.000 1.003 8 T CA -0.915 61.258 62.100 0.123 0.000 0.995 8 T CB 0.844 69.747 68.868 0.058 0.000 1.260 8 T HN 0.662 nan 8.240 nan 0.000 0.581 9 L N 1.274 122.524 121.223 0.045 0.000 2.341 9 L HA 0.692 5.034 4.340 0.003 0.000 0.278 9 L C -0.852 175.935 176.870 -0.139 0.000 1.005 9 L CA -0.862 53.949 54.840 -0.049 0.000 0.818 9 L CB 1.670 43.683 42.059 -0.078 0.000 1.259 9 L HN 0.659 nan 8.230 nan 0.000 0.418 10 c N 1.157 119.625 118.600 -0.221 0.000 3.090 10 c HA 0.568 5.140 4.570 0.003 0.000 0.305 10 c C -0.310 173.522 174.090 -0.431 0.000 1.292 10 c CA -1.018 55.153 56.329 -0.263 0.000 1.482 10 c CB 1.987 44.414 42.510 -0.139 0.000 1.897 10 c HN 0.488 nan 8.230 nan 0.000 0.469 11 F N 1.521 121.352 119.950 -0.199 0.000 2.399 11 F HA 0.421 4.948 4.527 0.000 0.000 0.342 11 F C 0.806 176.438 175.800 -0.280 0.000 1.106 11 F CA 0.279 58.138 58.000 -0.235 0.000 1.196 11 F CB 0.599 39.393 39.000 -0.344 0.000 1.163 11 F HN 0.479 nan 8.300 nan 0.000 0.547 12 E N 2.228 122.381 120.200 -0.078 0.000 2.224 12 E HA 0.569 4.921 4.350 0.003 0.000 0.265 12 E C -1.462 175.085 176.600 -0.088 0.000 0.878 12 E CA -0.659 55.667 56.400 -0.122 0.000 0.759 12 E CB 2.284 31.921 29.700 -0.105 0.000 1.164 12 E HN 0.653 nan 8.360 nan 0.000 0.414 13 c N 2.997 121.549 118.600 -0.079 0.000 3.302 13 c HA 0.411 4.983 4.570 0.003 0.000 0.347 13 c C -1.903 172.249 174.090 0.103 0.000 1.218 13 c CA -0.682 55.648 56.329 0.001 0.000 1.234 13 c CB 1.767 44.267 42.510 -0.017 0.000 1.551 13 c HN 0.849 nan 8.230 nan 0.000 0.501 14 N N 2.944 121.730 118.700 0.143 0.000 2.448 14 N HA 0.322 5.064 4.740 0.003 0.000 0.279 14 N C 0.717 176.338 175.510 0.185 0.000 1.025 14 N CA -0.356 52.791 53.050 0.162 0.000 0.898 14 N CB 1.486 40.027 38.487 0.090 0.000 1.303 14 N HN 0.871 nan 8.380 nan 0.000 0.495 15 R N 2.575 123.192 120.500 0.196 0.000 2.133 15 R HA -0.156 4.186 4.340 0.003 0.000 0.247 15 R C 0.841 177.141 176.300 0.000 0.000 1.151 15 R CA 1.850 57.955 56.100 0.009 0.000 0.971 15 R CB 0.235 30.281 30.300 -0.425 0.000 0.866 15 R HN 0.665 nan 8.270 nan 0.000 0.447 16 E N -1.199 119.001 120.200 0.000 0.000 2.204 16 E HA -0.138 4.214 4.350 0.003 0.000 0.195 16 E C 1.630 178.242 176.600 0.021 0.000 0.990 16 E CA 1.703 58.103 56.400 0.001 0.000 0.821 16 E CB 0.157 29.858 29.700 0.002 0.000 0.750 16 E HN 0.582 nan 8.360 nan 0.000 0.477 17 T N -2.825 111.753 114.554 0.040 0.000 2.990 17 T HA 0.019 4.371 4.350 0.003 0.000 0.249 17 T C 1.195 175.926 174.700 0.051 0.000 1.039 17 T CA -0.034 62.089 62.100 0.039 0.000 1.036 17 T CB -0.175 68.715 68.868 0.035 0.000 0.994 17 T HN 0.198 nan 8.240 nan 0.000 0.489 18 C N 2.952 122.297 119.300 0.074 0.000 2.977 18 C HA -0.055 4.407 4.460 0.003 0.000 0.252 18 C C 0.414 175.440 174.990 0.059 0.000 1.310 18 C CA 0.715 59.786 59.018 0.088 0.000 2.393 18 C CB -2.753 25.059 27.740 0.120 0.000 1.512 18 C HN 0.797 nan 8.230 nan 0.000 0.453 19 S N 3.782 119.498 115.700 0.026 0.000 2.659 19 S HA 0.595 5.067 4.470 0.003 0.000 0.312 19 S C 0.242 174.836 174.600 -0.010 0.000 1.114 19 S CA 0.057 58.268 58.200 0.020 0.000 1.063 19 S CB 0.451 63.663 63.200 0.020 0.000 0.996 19 S HN 0.824 nan 8.310 nan 0.000 0.478 20 N N 2.575 121.278 118.700 0.004 0.000 2.735 20 N HA -0.154 4.588 4.740 0.003 0.000 0.248 20 N C 0.576 176.040 175.510 -0.075 0.000 1.083 20 N CA 0.919 53.967 53.050 -0.003 0.000 0.703 20 N CB -2.192 36.294 38.487 -0.003 0.000 1.005 20 N HN 0.571 nan 8.380 nan 0.000 0.550 21 c N -1.329 117.120 118.600 -0.252 0.000 2.539 21 c HA 0.118 4.690 4.570 0.003 0.000 0.268 21 c C 1.906 175.619 174.090 -0.627 0.000 1.395 21 c CA 0.083 56.098 56.329 -0.523 0.000 1.757 21 c CB -1.075 40.876 42.510 -0.932 0.000 1.851 21 c HN 0.487 nan 8.230 nan 0.000 0.545 22 F N 0.387 120.421 119.950 0.141 0.000 2.695 22 F HA 0.231 4.760 4.527 0.002 0.000 0.303 22 F C 0.930 176.942 175.800 0.353 0.000 1.091 22 F CA 0.074 58.188 58.000 0.190 0.000 1.300 22 F CB 0.118 39.114 39.000 -0.007 0.000 1.071 22 F HN -0.134 nan 8.300 nan 0.000 0.578 23 K N 2.264 122.853 120.400 0.315 0.000 2.235 23 K HA 0.147 4.469 4.320 0.003 0.000 0.266 23 K C -0.604 175.973 176.600 -0.039 0.000 0.980 23 K CA -0.726 55.668 56.287 0.179 0.000 0.849 23 K CB 0.437 32.987 32.500 0.083 0.000 1.098 23 K HN 0.079 nan 8.250 nan 0.000 0.445 24 D N 2.603 122.783 120.400 -0.366 0.000 2.372 24 D HA 0.100 4.742 4.640 0.003 0.000 0.243 24 D C -0.640 175.448 176.300 -0.353 0.000 1.121 24 D CA -0.156 53.385 54.000 -0.766 0.000 0.898 24 D CB 0.765 40.899 40.800 -1.110 0.000 1.202 24 D HN 0.387 nan 8.370 nan 0.000 0.428 25 N N 0.666 119.179 118.700 -0.311 0.000 2.362 25 N HA 0.210 4.952 4.740 0.003 0.000 0.299 25 N C -0.376 175.024 175.510 -0.182 0.000 1.170 25 N CA -0.746 52.183 53.050 -0.202 0.000 0.825 25 N CB 2.134 40.520 38.487 -0.169 0.000 1.299 25 N HN 0.459 nan 8.380 nan 0.000 0.502 26 R N 0.855 121.250 120.500 -0.174 0.000 2.370 26 R HA 0.214 4.556 4.340 0.003 0.000 0.309 26 R C -0.466 175.665 176.300 -0.282 0.000 1.059 26 R CA -0.162 55.805 56.100 -0.222 0.000 0.981 26 R CB -0.134 29.970 30.300 -0.327 0.000 0.972 26 R HN 0.516 nan 8.270 nan 0.000 0.437 27 c N 6.349 124.829 118.600 -0.200 0.000 2.580 27 c HA 0.357 4.929 4.570 0.003 0.000 0.371 27 c C -1.861 172.043 174.090 -0.310 0.000 1.308 27 c CA -1.189 55.024 56.329 -0.192 0.000 2.428 27 c CB 0.568 43.071 42.510 -0.013 0.000 2.529 27 c HN 0.713 nan 8.230 nan 0.000 0.657 28 P HA 0.224 nan 4.420 nan 0.000 0.272 28 P C -2.581 174.694 177.300 -0.042 0.000 1.240 28 P CA -0.874 62.033 63.100 -0.322 0.000 0.791 28 P CB -0.376 31.032 31.700 -0.487 0.000 0.978 29 P HA -0.102 nan 4.420 nan 0.000 0.263 29 P C -0.527 176.884 177.300 0.185 0.000 1.175 29 P CA 0.940 64.036 63.100 -0.008 0.000 0.761 29 P CB -0.296 31.354 31.700 -0.082 0.000 0.794 30 Y N -1.035 119.402 120.300 0.228 0.000 4.929 30 Y HA -0.270 4.282 4.550 0.004 0.000 0.253 30 Y C 0.687 176.654 175.900 0.112 0.000 0.946 30 Y CA 0.832 59.013 58.100 0.134 0.000 1.905 30 Y CB -2.856 35.639 38.460 0.058 0.000 1.400 30 Y HN 0.586 nan 8.280 nan 0.000 0.531 31 H N 1.434 120.599 119.070 0.159 0.000 2.872 31 H HA 0.407 4.965 4.556 0.003 0.000 0.273 31 H C 0.783 176.181 175.328 0.116 0.000 1.205 31 H CA -0.260 55.865 56.048 0.129 0.000 1.342 31 H CB 0.469 30.292 29.762 0.102 0.000 1.469 31 H HN 0.355 nan 8.280 nan 0.000 0.487 32 R N 1.442 122.045 120.500 0.172 0.000 2.509 32 R HA 0.144 4.486 4.340 0.003 0.000 0.300 32 R C -0.180 176.175 176.300 0.092 0.000 0.985 32 R CA 0.036 56.203 56.100 0.112 0.000 1.092 32 R CB 0.825 31.168 30.300 0.071 0.000 1.237 32 R HN 0.235 nan 8.270 nan 0.000 0.546 33 T N 0.430 115.054 114.554 0.115 0.000 2.861 33 T HA 0.361 4.713 4.350 0.003 0.000 0.287 33 T C -0.437 174.348 174.700 0.142 0.000 1.003 33 T CA -0.425 61.741 62.100 0.109 0.000 0.977 33 T CB 2.054 70.982 68.868 0.100 0.000 0.996 33 T HN 0.074 nan 8.240 nan 0.000 0.448 34 c N 3.104 121.769 118.600 0.109 0.000 2.358 34 c HA 0.893 5.465 4.570 0.003 0.000 0.354 34 c C -0.566 173.614 174.090 0.149 0.000 1.183 34 c CA -0.939 55.437 56.329 0.078 0.000 2.150 34 c CB -0.319 42.193 42.510 0.003 0.000 2.361 34 c HN 0.986 nan 8.230 nan 0.000 0.535 35 Y N -1.317 118.985 120.300 0.004 0.000 2.625 35 Y HA 0.780 5.332 4.550 0.004 0.000 0.338 35 Y C -0.667 175.209 175.900 -0.040 0.000 1.123 35 Y CA -0.859 57.243 58.100 0.003 0.000 1.046 35 Y CB 1.075 39.547 38.460 0.021 0.000 1.299 35 Y HN 0.475 nan 8.280 nan 0.000 0.464 36 T N 3.731 118.354 114.554 0.115 0.000 2.928 36 T HA 0.447 4.799 4.350 0.003 0.000 0.296 36 T C -1.570 173.183 174.700 0.088 0.000 1.000 36 T CA -0.551 61.502 62.100 -0.079 0.000 0.989 36 T CB 1.309 70.016 68.868 -0.268 0.000 1.005 36 T HN 0.862 nan 8.240 nan 0.000 0.442 37 L N 4.220 125.500 121.223 0.095 0.000 2.296 37 L HA 0.639 4.981 4.340 0.003 0.000 0.286 37 L C -1.406 175.462 176.870 -0.003 0.000 1.023 37 L CA -0.784 54.145 54.840 0.149 0.000 0.812 37 L CB 0.621 42.816 42.059 0.226 0.000 1.223 37 L HN 0.658 nan 8.230 nan 0.000 0.421 38 Y N 4.392 124.781 120.300 0.148 0.000 2.387 38 Y HA 0.625 5.177 4.550 0.003 0.000 0.330 38 Y C 0.019 175.961 175.900 0.070 0.000 1.133 38 Y CA -0.611 57.560 58.100 0.117 0.000 1.152 38 Y CB 1.609 40.132 38.460 0.104 0.000 1.215 38 Y HN 0.491 nan 8.280 nan 0.000 0.466 39 R N 2.301 122.916 120.500 0.191 0.000 2.740 39 R HA 0.408 4.750 4.340 0.003 0.000 0.273 39 R C -2.973 173.371 176.300 0.074 0.000 0.998 39 R CA -2.194 53.967 56.100 0.101 0.000 0.900 39 R CB 2.177 32.507 30.300 0.050 0.000 1.223 39 R HN 0.360 nan 8.270 nan 0.000 0.466 40 P HA 0.006 nan 4.420 nan 0.000 0.275 40 P C -0.538 176.766 177.300 0.008 0.000 1.228 40 P CA -0.007 63.110 63.100 0.030 0.000 0.786 40 P CB 0.826 32.540 31.700 0.023 0.000 0.927 41 D N 0.851 121.250 120.400 -0.001 0.000 2.339 41 D HA 0.083 4.725 4.640 0.003 0.000 0.217 41 D C 1.324 177.615 176.300 -0.015 0.000 1.050 41 D CA 0.517 54.505 54.000 -0.019 0.000 0.856 41 D CB -0.317 40.466 40.800 -0.029 0.000 0.922 41 D HN 0.639 nan 8.370 nan 0.000 0.518 42 G N 0.580 109.376 108.800 -0.006 0.000 2.253 42 G HA2 -0.262 3.700 3.960 0.003 0.000 0.209 42 G HA3 -0.262 3.700 3.960 0.003 0.000 0.209 42 G C 0.645 175.544 174.900 -0.003 0.000 0.997 42 G CA 0.056 45.153 45.100 -0.005 0.000 0.640 42 G HN 0.400 nan 8.290 nan 0.000 0.496 43 N N 0.771 119.469 118.700 -0.003 0.000 2.275 43 N HA 0.373 5.115 4.740 0.003 0.000 0.236 43 N C 1.643 177.154 175.510 0.002 0.000 1.154 43 N CA 1.257 54.307 53.050 -0.001 0.000 0.866 43 N CB 0.253 38.739 38.487 -0.002 0.000 1.093 43 N HN 1.307 nan 8.380 nan 0.000 0.515 44 G N 1.437 110.238 108.800 0.003 0.000 4.165 44 G HA2 -0.327 3.635 3.960 0.003 0.000 0.211 44 G HA3 -0.327 3.635 3.960 0.003 0.000 0.211 44 G C 0.025 174.930 174.900 0.009 0.000 1.469 44 G CA 0.228 45.332 45.100 0.005 0.000 0.964 44 G HN 0.485 nan 8.290 nan 0.000 0.613 45 E N 2.040 122.246 120.200 0.009 0.000 3.655 45 E HA 0.035 4.387 4.350 0.003 0.000 0.282 45 E C 0.727 177.344 176.600 0.030 0.000 0.811 45 E CA 0.653 57.062 56.400 0.016 0.000 0.985 45 E CB 0.033 29.742 29.700 0.016 0.000 0.926 45 E HN 0.317 nan 8.360 nan 0.000 0.560 46 M N 4.640 124.262 119.600 0.037 0.000 2.146 46 M HA 0.270 4.752 4.480 0.003 0.000 0.357 46 M C -0.050 176.350 176.300 0.166 0.000 1.261 46 M CA 0.297 55.646 55.300 0.082 0.000 1.106 46 M CB 1.053 33.672 32.600 0.031 0.000 1.612 46 M HN 0.363 nan 8.290 nan 0.000 0.470 47 K N 2.903 123.427 120.400 0.206 0.000 2.435 47 K HA 0.427 4.749 4.320 0.003 0.000 0.251 47 K C -0.644 176.078 176.600 0.203 0.000 0.954 47 K CA -0.705 55.709 56.287 0.213 0.000 0.820 47 K CB 2.693 35.178 32.500 -0.024 0.000 1.292 47 K HN 0.738 nan 8.250 nan 0.000 0.436 48 W N 1.104 122.467 121.300 0.106 0.000 2.231 48 W HA 0.190 4.853 4.660 0.006 0.000 0.341 48 W C -0.451 176.012 176.519 -0.092 0.000 1.298 48 W CA 0.009 57.193 57.345 -0.269 0.000 1.266 48 W CB 0.027 29.296 29.460 -0.318 0.000 1.172 48 W HN 0.667 nan 8.180 nan 0.000 0.568 49 A N 3.524 126.374 122.820 0.051 0.000 2.009 49 A HA 0.426 4.749 4.320 0.003 0.000 0.197 49 A C -0.051 177.659 177.584 0.210 0.000 1.471 49 A CA 0.379 52.409 52.037 -0.011 0.000 0.973 49 A CB 0.178 19.174 19.000 -0.006 0.000 1.020 49 A HN 0.399 nan 8.150 nan 0.000 0.476 50 V N 0.683 120.742 119.914 0.242 0.000 2.808 50 V HA 0.450 4.572 4.120 0.003 0.000 0.308 50 V C -1.041 175.060 176.094 0.013 0.000 1.099 50 V CA -0.781 61.631 62.300 0.186 0.000 0.920 50 V CB 1.913 33.855 31.823 0.198 0.000 1.014 50 V HN 0.365 nan 8.190 nan 0.000 0.425 51 K N 1.747 122.043 120.400 -0.172 0.000 2.422 51 K HA 0.886 5.208 4.320 0.003 0.000 0.251 51 K C -0.116 176.113 176.600 -0.618 0.000 0.933 51 K CA -0.506 55.483 56.287 -0.497 0.000 0.798 51 K CB 2.703 34.919 32.500 -0.474 0.000 1.238 51 K HN 1.033 nan 8.250 nan 0.000 0.428 52 G N 0.477 108.658 108.800 -1.032 0.000 2.489 52 G HA2 0.338 4.300 3.960 0.003 0.000 0.305 52 G HA3 0.338 4.300 3.960 0.003 0.000 0.305 52 G C -1.387 173.307 174.900 -0.344 0.000 1.311 52 G CA -0.576 44.149 45.100 -0.625 0.000 0.813 52 G HN 0.627 nan 8.290 nan 0.000 0.480 53 c N 0.038 118.645 118.600 0.011 0.000 2.370 53 c HA 0.963 5.535 4.570 0.003 0.000 0.354 53 c C 0.770 175.120 174.090 0.433 0.000 1.218 53 c CA 0.606 57.041 56.329 0.177 0.000 2.154 53 c CB 0.329 42.890 42.510 0.085 0.000 2.391 53 c HN 1.261 nan 8.230 nan 0.000 0.540 54 A N 2.313 125.374 122.820 0.402 0.000 2.594 54 A HA 0.605 4.927 4.320 0.003 0.000 0.295 54 A C 0.006 177.605 177.584 0.024 0.000 1.071 54 A CA -0.529 51.662 52.037 0.258 0.000 0.685 54 A CB 1.015 20.118 19.000 0.172 0.000 1.285 54 A HN 0.845 nan 8.150 nan 0.000 0.405 55 K N -0.129 120.134 120.400 -0.228 0.000 2.020 55 K HA 0.141 4.463 4.320 0.003 0.000 0.206 55 K C 0.050 176.603 176.600 -0.079 0.000 1.038 55 K CA 1.413 57.569 56.287 -0.218 0.000 0.947 55 K CB 0.016 32.335 32.500 -0.302 0.000 0.744 55 K HN 0.682 nan 8.250 nan 0.000 0.442 56 T N 0.610 115.115 114.554 -0.083 0.000 2.824 56 T HA 0.126 4.478 4.350 0.003 0.000 0.280 56 T C -0.618 174.046 174.700 -0.060 0.000 0.995 56 T CA -0.645 61.422 62.100 -0.055 0.000 1.009 56 T CB 1.492 70.324 68.868 -0.060 0.000 0.955 56 T HN 0.246 nan 8.240 nan 0.000 0.452 57 c N 5.968 124.546 118.600 -0.036 0.000 2.523 57 c HA 0.171 4.743 4.570 0.003 0.000 0.406 57 c C -1.869 172.154 174.090 -0.112 0.000 1.449 57 c CA -1.213 55.087 56.329 -0.049 0.000 1.588 57 c CB -0.890 41.618 42.510 -0.003 0.000 2.514 57 c HN 0.615 nan 8.230 nan 0.000 0.606 58 P HA 0.165 nan 4.420 nan 0.000 0.269 58 P C -0.426 176.798 177.300 -0.126 0.000 1.215 58 P CA 0.288 63.245 63.100 -0.239 0.000 0.780 58 P CB 0.339 31.756 31.700 -0.472 0.000 0.898 59 T N 1.656 116.156 114.554 -0.089 0.000 2.780 59 T HA 0.445 4.797 4.350 0.003 0.000 0.294 59 T C 0.271 174.953 174.700 -0.030 0.000 0.949 59 T CA -0.324 61.749 62.100 -0.045 0.000 1.074 59 T CB 0.487 69.334 68.868 -0.035 0.000 0.910 59 T HN 0.435 nan 8.240 nan 0.000 0.501 60 A N 4.549 127.366 122.820 -0.004 0.000 2.524 60 A HA 0.284 4.606 4.320 0.003 0.000 0.250 60 A C 0.605 178.197 177.584 0.014 0.000 1.078 60 A CA -0.388 51.660 52.037 0.019 0.000 0.761 60 A CB 0.162 19.185 19.000 0.038 0.000 1.012 60 A HN 0.669 nan 8.150 nan 0.000 0.500 61 Q N 1.477 121.288 119.800 0.019 0.000 2.256 61 Q HA 0.332 4.674 4.340 0.003 0.000 0.232 61 Q C -2.348 173.665 176.000 0.021 0.000 0.965 61 Q CA -2.123 53.689 55.803 0.015 0.000 0.908 61 Q CB -0.293 28.454 28.738 0.016 0.000 1.209 61 Q HN 0.447 nan 8.270 nan 0.000 0.489 62 P HA -0.038 nan 4.420 nan 0.000 0.261 62 P C 0.480 177.793 177.300 0.023 0.000 1.173 62 P CA 1.566 64.677 63.100 0.017 0.000 0.760 62 P CB 0.206 31.913 31.700 0.013 0.000 0.783 63 G N 1.913 110.728 108.800 0.025 0.000 2.179 63 G HA2 -0.222 3.740 3.960 0.003 0.000 0.260 63 G HA3 -0.222 3.740 3.960 0.003 0.000 0.260 63 G C -0.060 174.867 174.900 0.045 0.000 0.977 63 G CA -0.075 45.043 45.100 0.029 0.000 0.641 63 G HN 0.570 nan 8.290 nan 0.000 0.533 64 E N -0.091 120.141 120.200 0.054 0.000 2.281 64 E HA 0.699 5.051 4.350 0.003 0.000 0.262 64 E C -0.203 176.454 176.600 0.095 0.000 0.933 64 E CA -0.340 56.111 56.400 0.085 0.000 0.809 64 E CB 1.899 31.650 29.700 0.085 0.000 1.242 64 E HN 0.551 nan 8.360 nan 0.000 0.418 65 S N -0.245 115.548 115.700 0.154 0.000 2.536 65 S HA 0.637 5.109 4.470 0.003 0.000 0.287 65 S C -0.754 173.997 174.600 0.252 0.000 1.101 65 S CA -0.814 57.478 58.200 0.155 0.000 0.950 65 S CB 1.472 64.733 63.200 0.100 0.000 1.056 65 S HN 0.236 nan 8.310 nan 0.000 0.481 66 V N 2.341 122.368 119.914 0.189 0.000 2.628 66 V HA 0.634 4.756 4.120 0.003 0.000 0.306 66 V C -0.444 175.778 176.094 0.213 0.000 1.045 66 V CA -0.540 61.884 62.300 0.206 0.000 0.905 66 V CB 1.656 33.536 31.823 0.094 0.000 0.997 66 V HN 0.994 nan 8.190 nan 0.000 0.436 67 Q N 2.683 122.643 119.800 0.268 0.000 2.292 67 Q HA 0.556 4.898 4.340 0.003 0.000 0.270 67 Q C -1.709 174.407 176.000 0.194 0.000 1.024 67 Q CA -0.338 55.601 55.803 0.227 0.000 0.768 67 Q CB 1.977 30.914 28.738 0.331 0.000 1.250 67 Q HN 0.826 nan 8.270 nan 0.000 0.447 68 c N 2.376 121.060 118.600 0.140 0.000 2.562 68 c HA 0.912 5.484 4.570 0.003 0.000 0.332 68 c C -0.236 173.909 174.090 0.091 0.000 1.201 68 c CA -0.538 55.869 56.329 0.130 0.000 1.803 68 c CB 0.744 43.319 42.510 0.109 0.000 2.328 68 c HN 1.006 nan 8.230 nan 0.000 0.500 69 c N 0.898 119.547 118.600 0.081 0.000 3.239 69 c HA 0.615 5.187 4.570 0.003 0.000 0.317 69 c C -0.538 173.583 174.090 0.052 0.000 1.310 69 c CA -0.587 55.776 56.329 0.057 0.000 1.371 69 c CB 1.218 43.757 42.510 0.048 0.000 1.714 69 c HN 0.864 nan 8.230 nan 0.000 0.473 70 N N 0.827 119.551 118.700 0.039 0.000 2.433 70 N HA 0.202 4.944 4.740 0.003 0.000 0.270 70 N C -0.323 175.200 175.510 0.021 0.000 1.354 70 N CA 0.189 53.259 53.050 0.033 0.000 0.889 70 N CB 1.329 39.834 38.487 0.030 0.000 1.285 70 N HN 0.986 nan 8.380 nan 0.000 0.503 71 T N -2.121 112.445 114.554 0.020 0.000 2.907 71 T HA 0.521 4.873 4.350 0.003 0.000 0.292 71 T C -3.121 171.585 174.700 0.010 0.000 1.043 71 T CA -2.185 59.921 62.100 0.011 0.000 1.003 71 T CB 2.426 71.302 68.868 0.013 0.000 1.084 71 T HN -0.235 nan 8.240 nan 0.000 0.483 72 P HA 0.181 nan 4.420 nan 0.000 0.265 72 P C -0.049 177.250 177.300 -0.002 0.000 1.193 72 P CA 0.054 63.147 63.100 -0.012 0.000 0.765 72 P CB 0.122 31.811 31.700 -0.019 0.000 0.823 73 K N -0.072 120.307 120.400 -0.035 0.000 3.274 73 K HA -0.261 4.061 4.320 0.003 0.000 0.300 73 K C 1.015 177.722 176.600 0.178 0.000 1.230 73 K CA 0.910 57.220 56.287 0.038 0.000 0.884 73 K CB -2.510 30.045 32.500 0.092 0.000 1.242 73 K HN 0.691 nan 8.250 nan 0.000 0.467 74 c N 0.536 119.186 118.600 0.083 0.000 2.432 74 c HA -0.022 4.550 4.570 0.003 0.000 0.280 74 c C 1.576 175.690 174.090 0.041 0.000 1.353 74 c CA 0.671 57.038 56.329 0.063 0.000 1.766 74 c CB -0.840 41.693 42.510 0.038 0.000 1.924 74 c HN 0.565 nan 8.230 nan 0.000 0.509 75 N N 0.936 119.664 118.700 0.046 0.000 2.389 75 N HA 0.082 4.824 4.740 0.003 0.000 0.237 75 N C -0.446 174.908 175.510 -0.261 0.000 1.148 75 N CA -0.039 52.962 53.050 -0.082 0.000 0.854 75 N CB -0.789 37.623 38.487 -0.125 0.000 1.115 75 N HN 0.517 nan 8.380 nan 0.000 0.492 76 D N 0.508 120.764 120.400 -0.241 0.000 2.363 76 D HA 0.029 4.671 4.640 0.003 0.000 0.240 76 D C 0.032 175.911 176.300 -0.702 0.000 1.236 76 D CA -0.020 53.521 54.000 -0.765 0.000 0.927 76 D CB 0.572 41.112 40.800 -0.434 0.000 1.150 76 D HN 0.105 nan 8.370 nan 0.000 0.458 77 Y N 0.000 119.994 120.300 -0.511 0.000 0.000 77 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 77 Y CA 0.000 57.893 58.100 -0.345 0.000 0.000 77 Y CB 0.000 38.275 38.460 -0.308 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000