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 1jk6_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRQcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccND EScVTEPEcR 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.861 176.870 -0.015 0.000 1.165 7 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 7 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 8 R N 1.271 121.760 120.500 -0.017 0.000 2.641 8 R HA 0.333 4.673 4.340 0.002 0.000 0.269 8 R C -0.657 175.624 176.300 -0.032 0.000 1.074 8 R CA -0.620 55.467 56.100 -0.021 0.000 1.133 8 R CB 0.740 31.029 30.300 -0.019 0.000 1.029 8 R HN 0.472 nan 8.270 nan 0.000 0.488 9 Q N 0.915 120.695 119.800 -0.034 0.000 2.354 9 Q HA 0.140 4.481 4.340 0.002 0.000 0.244 9 Q C -0.264 175.695 176.000 -0.067 0.000 0.969 9 Q CA -0.428 55.346 55.803 -0.048 0.000 0.885 9 Q CB 1.423 30.139 28.738 -0.038 0.000 1.241 9 Q HN 0.621 nan 8.270 nan 0.000 0.461 10 c N 1.875 120.411 118.600 -0.108 0.000 2.652 10 c HA 0.194 4.765 4.570 0.002 0.000 0.412 10 c C 0.857 174.883 174.090 -0.106 0.000 1.294 10 c CA -0.672 55.571 56.329 -0.143 0.000 2.127 10 c CB -0.655 41.687 42.510 -0.280 0.000 2.691 10 c HN 0.631 nan 8.230 nan 0.000 0.615 11 L N 5.414 126.587 121.223 -0.083 0.000 2.525 11 L HA 0.176 4.517 4.340 0.002 0.000 0.278 11 L C -1.612 175.230 176.870 -0.046 0.000 1.218 11 L CA -0.707 54.103 54.840 -0.050 0.000 0.878 11 L CB -0.003 42.038 42.059 -0.029 0.000 1.127 11 L HN 0.477 nan 8.230 nan 0.000 0.492 12 P HA 0.222 nan 4.420 nan 0.000 0.278 12 P C -0.967 176.327 177.300 -0.010 0.000 1.238 12 P CA -0.466 62.625 63.100 -0.015 0.000 0.794 12 P CB 1.409 33.102 31.700 -0.012 0.000 0.955 13 c N -1.124 117.476 118.600 -0.001 0.000 3.314 13 c HA 0.931 5.502 4.570 0.002 0.000 0.344 13 c C 0.491 174.558 174.090 -0.038 0.000 1.461 13 c CA 0.199 56.519 56.329 -0.016 0.000 1.249 13 c CB 0.888 43.400 42.510 0.003 0.000 1.632 13 c HN 0.968 nan 8.230 nan 0.000 0.452 14 G N 0.804 109.535 108.800 -0.115 0.000 2.741 14 G HA2 0.116 4.077 3.960 0.002 0.000 0.222 14 G HA3 0.116 4.077 3.960 0.002 0.000 0.222 14 G C -2.797 172.016 174.900 -0.145 0.000 1.364 14 G CA -0.233 44.734 45.100 -0.221 0.000 0.866 14 G HN 1.120 nan 8.290 nan 0.000 0.555 15 P HA 0.342 nan 4.420 nan 0.000 0.266 15 P C 1.021 178.306 177.300 -0.025 0.000 1.215 15 P CA 1.666 64.724 63.100 -0.070 0.000 0.763 15 P CB 0.438 32.112 31.700 -0.044 0.000 0.806 16 G N 3.364 112.151 108.800 -0.022 0.000 2.187 16 G HA2 -0.225 3.736 3.960 0.002 0.000 0.261 16 G HA3 -0.225 3.736 3.960 0.002 0.000 0.261 16 G C 0.883 175.780 174.900 -0.005 0.000 1.000 16 G CA 0.601 45.696 45.100 -0.008 0.000 0.718 16 G HN 1.039 nan 8.290 nan 0.000 0.519 17 G N -0.701 108.091 108.800 -0.013 0.000 2.233 17 G HA2 -0.364 3.597 3.960 0.002 0.000 0.270 17 G HA3 -0.364 3.597 3.960 0.002 0.000 0.270 17 G C 0.984 175.892 174.900 0.013 0.000 1.011 17 G CA 1.516 46.612 45.100 -0.006 0.000 0.762 17 G HN 0.909 nan 8.290 nan 0.000 0.511 18 K N -0.138 120.277 120.400 0.025 0.000 2.486 18 K HA 0.200 4.521 4.320 0.002 0.000 0.194 18 K C 1.756 178.401 176.600 0.075 0.000 1.033 18 K CA 0.509 56.824 56.287 0.046 0.000 1.004 18 K CB 0.218 32.750 32.500 0.053 0.000 0.798 18 K HN 0.460 nan 8.250 nan 0.000 0.495 19 G N 0.436 109.284 108.800 0.081 0.000 2.552 19 G HA2 0.559 4.520 3.960 0.002 0.000 0.324 19 G HA3 0.559 4.520 3.960 0.002 0.000 0.324 19 G C -0.915 174.046 174.900 0.102 0.000 1.217 19 G CA -0.617 44.563 45.100 0.133 0.000 0.989 19 G HN 0.036 nan 8.290 nan 0.000 0.490 20 R N -1.603 118.987 120.500 0.150 0.000 2.740 20 R HA 0.373 4.714 4.340 0.002 0.000 0.273 20 R C -1.313 174.999 176.300 0.020 0.000 0.998 20 R CA -0.648 55.465 56.100 0.022 0.000 0.900 20 R CB 2.209 32.452 30.300 -0.096 0.000 1.223 20 R HN 0.547 nan 8.270 nan 0.000 0.466 21 c N 2.583 121.131 118.600 -0.086 0.000 2.464 21 c HA 0.235 4.806 4.570 0.002 0.000 0.370 21 c C 1.039 175.004 174.090 -0.208 0.000 1.267 21 c CA -0.358 55.949 56.329 -0.036 0.000 1.781 21 c CB -1.155 41.343 42.510 -0.020 0.000 2.431 21 c HN 0.735 nan 8.230 nan 0.000 0.556 22 F N 1.564 121.534 119.950 0.033 0.000 2.714 22 F HA 0.337 4.865 4.527 0.001 0.000 0.294 22 F C 1.597 177.409 175.800 0.020 0.000 1.120 22 F CA 0.680 58.695 58.000 0.025 0.000 1.398 22 F CB -0.009 39.006 39.000 0.024 0.000 1.120 22 F HN 0.756 nan 8.300 nan 0.000 0.589 23 G N -0.828 108.065 108.800 0.156 0.000 2.687 23 G HA2 0.320 4.281 3.960 0.002 0.000 0.291 23 G HA3 0.320 4.281 3.960 0.002 0.000 0.291 23 G C -2.287 172.654 174.900 0.068 0.000 1.420 23 G CA -0.791 44.365 45.100 0.095 0.000 0.796 23 G HN -0.332 nan 8.290 nan 0.000 0.485 24 P HA 0.037 nan 4.420 nan 0.000 0.221 24 P C 0.974 178.309 177.300 0.058 0.000 1.150 24 P CA 1.028 64.155 63.100 0.045 0.000 0.800 24 P CB 0.508 32.224 31.700 0.025 0.000 0.787 25 S N -0.861 114.878 115.700 0.065 0.000 2.749 25 S HA 0.328 4.799 4.470 0.002 0.000 0.246 25 S C 0.457 175.115 174.600 0.097 0.000 1.023 25 S CA -0.279 57.965 58.200 0.072 0.000 1.012 25 S CB 0.071 63.306 63.200 0.058 0.000 0.942 25 S HN 0.042 nan 8.310 nan 0.000 0.531 26 I N 1.274 121.917 120.570 0.121 0.000 2.447 26 I HA 0.389 4.560 4.170 0.002 0.000 0.287 26 I C -0.785 175.470 176.117 0.231 0.000 1.023 26 I CA -0.590 60.807 61.300 0.162 0.000 1.083 26 I CB 1.717 39.807 38.000 0.151 0.000 1.245 26 I HN 0.134 nan 8.210 nan 0.000 0.434 27 c N 7.191 125.945 118.600 0.256 0.000 2.340 27 c HA 0.807 5.378 4.570 0.002 0.000 0.323 27 c C -0.230 174.085 174.090 0.375 0.000 1.260 27 c CA -0.232 56.277 56.329 0.301 0.000 1.464 27 c CB -0.456 42.180 42.510 0.210 0.000 2.156 27 c HN 0.946 nan 8.230 nan 0.000 0.476 28 c N 3.618 122.449 118.600 0.385 0.000 2.889 28 c HA 0.995 5.566 4.570 0.002 0.000 0.307 28 c C 0.349 174.607 174.090 0.280 0.000 1.251 28 c CA -0.354 56.127 56.329 0.254 0.000 1.593 28 c CB 1.423 43.921 42.510 -0.021 0.000 2.104 28 c HN 1.194 nan 8.230 nan 0.000 0.476 29 G N 0.330 109.239 108.800 0.183 0.000 2.638 29 G HA2 0.471 4.432 3.960 0.002 0.000 0.302 29 G HA3 0.471 4.432 3.960 0.002 0.000 0.302 29 G C -0.108 174.842 174.900 0.082 0.000 1.365 29 G CA -0.119 45.074 45.100 0.156 0.000 0.987 29 G HN 0.778 nan 8.290 nan 0.000 0.495 30 D N 0.770 121.214 120.400 0.073 0.000 2.133 30 D HA -0.207 4.434 4.640 0.002 0.000 0.192 30 D C 2.171 178.482 176.300 0.019 0.000 1.001 30 D CA 2.229 56.250 54.000 0.036 0.000 0.844 30 D CB 0.441 41.266 40.800 0.041 0.000 0.944 30 D HN 0.498 nan 8.370 nan 0.000 0.447 31 E N -0.108 120.112 120.200 0.033 0.000 2.415 31 E HA -0.022 4.329 4.350 0.002 0.000 0.197 31 E C 2.279 178.895 176.600 0.028 0.000 1.007 31 E CA 0.111 56.525 56.400 0.024 0.000 0.890 31 E CB -0.471 29.247 29.700 0.029 0.000 0.891 31 E HN 0.404 nan 8.360 nan 0.000 0.496 32 L N 0.565 121.823 121.223 0.057 0.000 2.270 32 L HA 0.172 4.513 4.340 0.002 0.000 0.210 32 L C 1.368 178.215 176.870 -0.038 0.000 1.104 32 L CA 0.677 55.567 54.840 0.084 0.000 0.804 32 L CB -0.430 41.770 42.059 0.234 0.000 0.937 32 L HN 0.370 nan 8.230 nan 0.000 0.450 33 G N -0.952 107.806 108.800 -0.070 0.000 2.545 33 G HA2 -0.214 3.747 3.960 0.002 0.000 0.216 33 G HA3 -0.214 3.747 3.960 0.002 0.000 0.216 33 G C -0.825 173.936 174.900 -0.232 0.000 1.314 33 G CA -0.497 44.497 45.100 -0.177 0.000 0.906 33 G HN 0.110 nan 8.290 nan 0.000 0.563 34 c N -0.574 117.819 118.600 -0.345 0.000 2.455 34 c HA 0.745 5.316 4.570 0.002 0.000 0.320 34 c C -0.515 173.321 174.090 -0.423 0.000 1.226 34 c CA -0.566 55.604 56.329 -0.265 0.000 1.569 34 c CB 0.558 42.978 42.510 -0.151 0.000 2.200 34 c HN 0.534 nan 8.230 nan 0.000 0.491 35 F N 2.322 122.282 119.950 0.016 0.000 2.388 35 F HA 0.507 5.035 4.527 0.001 0.000 0.358 35 F C 0.136 175.950 175.800 0.024 0.000 1.122 35 F CA -0.653 57.359 58.000 0.019 0.000 1.056 35 F CB 1.040 40.056 39.000 0.026 0.000 1.155 35 F HN 0.186 nan 8.300 nan 0.000 0.461 36 V N 2.907 122.900 119.914 0.132 0.000 2.313 36 V HA 0.548 4.669 4.120 0.002 0.000 0.278 36 V C 0.646 176.794 176.094 0.089 0.000 1.017 36 V CA -0.522 61.833 62.300 0.091 0.000 0.823 36 V CB 0.701 32.546 31.823 0.038 0.000 1.010 36 V HN 1.045 nan 8.190 nan 0.000 0.443 37 G N 3.777 112.631 108.800 0.091 0.000 2.153 37 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 37 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 37 G C 0.355 175.301 174.900 0.076 0.000 0.994 37 G CA 0.540 45.682 45.100 0.071 0.000 0.698 37 G HN 1.037 nan 8.290 nan 0.000 0.521 38 T N -3.499 111.121 114.554 0.110 0.000 2.849 38 T HA 0.774 5.125 4.350 0.002 0.000 0.276 38 T C 1.787 176.516 174.700 0.048 0.000 0.971 38 T CA 0.423 62.585 62.100 0.102 0.000 0.949 38 T CB 1.583 70.568 68.868 0.195 0.000 1.093 38 T HN 1.314 nan 8.240 nan 0.000 0.545 39 A N 0.244 123.074 122.820 0.017 0.000 1.940 39 A HA -0.060 4.261 4.320 0.002 0.000 0.219 39 A C 2.079 179.623 177.584 -0.065 0.000 1.176 39 A CA 1.792 53.818 52.037 -0.019 0.000 0.631 39 A CB -1.207 17.779 19.000 -0.025 0.000 0.814 39 A HN 0.928 nan 8.150 nan 0.000 0.446 40 E N -0.104 120.009 120.200 -0.144 0.000 2.267 40 E HA -0.035 4.316 4.350 0.002 0.000 0.197 40 E C 1.679 178.192 176.600 -0.145 0.000 0.998 40 E CA 1.173 57.402 56.400 -0.285 0.000 0.830 40 E CB -0.282 28.924 29.700 -0.824 0.000 0.751 40 E HN 0.616 nan 8.360 nan 0.000 0.491 41 A N -0.183 122.619 122.820 -0.031 0.000 2.387 41 A HA 0.162 4.483 4.320 0.002 0.000 0.234 41 A C 1.614 179.214 177.584 0.026 0.000 1.253 41 A CA -0.252 51.804 52.037 0.032 0.000 0.894 41 A CB -0.063 18.997 19.000 0.099 0.000 0.963 41 A HN 0.176 nan 8.150 nan 0.000 0.508 42 L N 0.186 121.412 121.223 0.006 0.000 2.042 42 L HA -0.109 4.232 4.340 0.002 0.000 0.210 42 L C 2.339 179.218 176.870 0.015 0.000 1.076 42 L CA 1.822 56.669 54.840 0.012 0.000 0.749 42 L CB -0.525 41.533 42.059 -0.001 0.000 0.893 42 L HN 0.396 nan 8.230 nan 0.000 0.432 43 R N -1.521 118.981 120.500 0.002 0.000 2.127 43 R HA -0.199 4.142 4.340 0.002 0.000 0.238 43 R C 2.220 178.533 176.300 0.021 0.000 1.134 43 R CA 1.622 57.724 56.100 0.004 0.000 0.975 43 R CB -0.817 29.477 30.300 -0.009 0.000 0.865 43 R HN 0.461 nan 8.270 nan 0.000 0.447 44 c N 0.699 119.317 118.600 0.030 0.000 2.422 44 c HA -0.044 4.527 4.570 0.002 0.000 0.286 44 c C 2.451 176.576 174.090 0.058 0.000 1.412 44 c CA 0.232 56.585 56.329 0.041 0.000 1.786 44 c CB -0.730 41.812 42.510 0.054 0.000 1.835 44 c HN 0.455 nan 8.230 nan 0.000 0.533 45 Q N 0.881 120.723 119.800 0.069 0.000 2.181 45 Q HA -0.216 4.125 4.340 0.002 0.000 0.205 45 Q C 2.031 178.137 176.000 0.176 0.000 0.980 45 Q CA 1.370 57.237 55.803 0.107 0.000 0.862 45 Q CB -0.512 28.292 28.738 0.111 0.000 0.905 45 Q HN 0.787 nan 8.270 nan 0.000 0.429 46 E N 0.440 120.726 120.200 0.143 0.000 2.219 46 E HA -0.205 4.146 4.350 0.002 0.000 0.198 46 E C 1.513 178.226 176.600 0.188 0.000 0.998 46 E CA 0.694 57.204 56.400 0.184 0.000 0.818 46 E CB 0.237 29.981 29.700 0.075 0.000 0.741 46 E HN 0.201 nan 8.360 nan 0.000 0.477 47 E N 0.582 120.841 120.200 0.098 0.000 2.118 47 E HA -0.202 4.149 4.350 0.002 0.000 0.195 47 E C 1.547 178.155 176.600 0.012 0.000 0.992 47 E CA 0.976 57.403 56.400 0.045 0.000 0.804 47 E CB -0.373 29.338 29.700 0.018 0.000 0.741 47 E HN 0.457 nan 8.360 nan 0.000 0.458 48 N N -0.616 118.071 118.700 -0.022 0.000 2.443 48 N HA -0.166 4.575 4.740 0.002 0.000 0.184 48 N C 0.298 175.538 175.510 -0.449 0.000 1.037 48 N CA 0.481 53.383 53.050 -0.247 0.000 0.896 48 N CB -0.019 38.249 38.487 -0.365 0.000 0.959 48 N HN 0.178 nan 8.380 nan 0.000 0.442 49 Y N 0.209 120.508 120.300 -0.003 0.000 2.751 49 Y HA 0.385 4.935 4.550 0.001 0.000 0.289 49 Y C -0.595 175.301 175.900 -0.006 0.000 1.110 49 Y CA -0.102 57.996 58.100 -0.004 0.000 1.251 49 Y CB 0.337 38.794 38.460 -0.004 0.000 1.178 49 Y HN -0.097 nan 8.280 nan 0.000 0.540 50 L N 2.324 123.580 121.223 0.055 0.000 2.529 50 L HA 0.301 4.642 4.340 0.002 0.000 0.258 50 L C -1.717 175.153 176.870 -0.001 0.000 1.032 50 L CA -1.386 53.474 54.840 0.034 0.000 0.899 50 L CB 2.084 44.162 42.059 0.032 0.000 1.174 50 L HN -0.074 nan 8.230 nan 0.000 0.458 51 P HA -0.105 nan 4.420 nan 0.000 0.216 51 P C 0.605 177.898 177.300 -0.011 0.000 1.153 51 P CA 0.709 63.800 63.100 -0.015 0.000 0.848 51 P CB 0.110 31.804 31.700 -0.010 0.000 0.787 52 S N 0.987 116.683 115.700 -0.006 0.000 2.560 52 S HA 0.270 4.741 4.470 0.002 0.000 0.284 52 S C -2.371 172.222 174.600 -0.012 0.000 1.327 52 S CA -1.149 57.047 58.200 -0.007 0.000 1.055 52 S CB -0.582 62.615 63.200 -0.005 0.000 0.868 52 S HN 0.042 nan 8.310 nan 0.000 0.506 53 P HA 0.361 nan 4.420 nan 0.000 0.274 53 P C -0.346 176.939 177.300 -0.025 0.000 1.237 53 P CA -0.752 62.338 63.100 -0.017 0.000 0.793 53 P CB 0.308 32.002 31.700 -0.010 0.000 0.977 54 c N -1.264 117.312 118.600 -0.040 0.000 2.562 54 c HA 0.908 5.479 4.570 0.002 0.000 0.332 54 c C -0.032 174.022 174.090 -0.060 0.000 1.201 54 c CA -0.639 55.657 56.329 -0.055 0.000 1.803 54 c CB 0.369 42.829 42.510 -0.083 0.000 2.328 54 c HN 0.614 nan 8.230 nan 0.000 0.500 55 Q N 0.482 120.249 119.800 -0.056 0.000 2.290 55 Q HA 0.606 4.947 4.340 0.002 0.000 0.259 55 Q C 0.561 176.520 176.000 -0.068 0.000 0.941 55 Q CA 0.111 55.888 55.803 -0.044 0.000 0.912 55 Q CB 1.266 29.990 28.738 -0.023 0.000 1.244 55 Q HN 1.586 nan 8.270 nan 0.000 0.441 56 S N 0.247 115.914 115.700 -0.055 0.000 2.505 56 S HA 0.430 4.901 4.470 0.002 0.000 0.216 56 S C 1.565 176.182 174.600 0.029 0.000 1.018 56 S CA 0.723 58.889 58.200 -0.057 0.000 0.911 56 S CB 0.135 63.291 63.200 -0.073 0.000 0.818 56 S HN 2.406 nan 8.310 nan 0.000 0.497 57 G N 1.721 110.541 108.800 0.033 0.000 2.273 57 G HA2 -0.189 3.772 3.960 0.002 0.000 0.280 57 G HA3 -0.189 3.772 3.960 0.002 0.000 0.280 57 G C -0.297 174.641 174.900 0.064 0.000 1.047 57 G CA 0.203 45.327 45.100 0.040 0.000 0.869 57 G HN 0.525 nan 8.290 nan 0.000 0.502 58 Q N -0.616 119.240 119.800 0.093 0.000 2.351 58 Q HA 0.453 4.794 4.340 0.002 0.000 0.273 58 Q C 0.289 176.332 176.000 0.073 0.000 1.077 58 Q CA -0.933 54.931 55.803 0.101 0.000 0.843 58 Q CB 1.479 30.322 28.738 0.174 0.000 1.367 58 Q HN 0.412 nan 8.270 nan 0.000 0.449 59 K N 1.960 122.389 120.400 0.048 0.000 2.401 59 K HA 0.191 4.512 4.320 0.002 0.000 0.278 59 K C -2.250 174.368 176.600 0.031 0.000 1.018 59 K CA -1.161 55.145 56.287 0.031 0.000 0.981 59 K CB 0.212 32.722 32.500 0.017 0.000 0.933 59 K HN 0.209 nan 8.250 nan 0.000 0.477 60 P HA 0.088 nan 4.420 nan 0.000 0.273 60 P C -1.053 176.253 177.300 0.010 0.000 1.250 60 P CA -0.554 62.560 63.100 0.024 0.000 0.793 60 P CB 0.512 32.224 31.700 0.021 0.000 1.011 61 c N -3.129 115.475 118.600 0.006 0.000 3.253 61 c HA 0.762 5.333 4.570 0.002 0.000 0.342 61 c C 0.917 175.005 174.090 -0.004 0.000 1.306 61 c CA 0.016 56.343 56.329 -0.004 0.000 1.207 61 c CB 0.553 43.053 42.510 -0.016 0.000 1.479 61 c HN 0.954 nan 8.230 nan 0.000 0.469 62 G N 1.842 110.638 108.800 -0.008 0.000 2.652 62 G HA2 0.070 4.031 3.960 0.002 0.000 0.318 62 G HA3 0.070 4.031 3.960 0.002 0.000 0.318 62 G C 0.027 174.926 174.900 -0.001 0.000 1.295 62 G CA 1.294 46.390 45.100 -0.007 0.000 0.999 62 G HN 2.759 nan 8.290 nan 0.000 0.548 63 S N -1.068 114.632 115.700 0.001 0.000 2.745 63 S HA 0.650 5.121 4.470 0.002 0.000 0.283 63 S C 0.856 175.462 174.600 0.009 0.000 1.170 63 S CA 0.655 58.858 58.200 0.005 0.000 1.119 63 S CB 1.075 64.277 63.200 0.003 0.000 1.035 63 S HN 2.839 nan 8.310 nan 0.000 0.483 64 G N 2.171 110.980 108.800 0.015 0.000 2.225 64 G HA2 -0.137 3.824 3.960 0.002 0.000 0.254 64 G HA3 -0.137 3.824 3.960 0.002 0.000 0.254 64 G C 0.581 175.500 174.900 0.032 0.000 0.988 64 G CA -0.134 44.979 45.100 0.023 0.000 0.625 64 G HN 1.403 nan 8.290 nan 0.000 0.527 65 G N -0.577 108.236 108.800 0.022 0.000 2.537 65 G HA2 0.632 4.593 3.960 0.002 0.000 0.273 65 G HA3 0.632 4.593 3.960 0.002 0.000 0.273 65 G C -0.278 174.639 174.900 0.028 0.000 1.189 65 G CA -0.017 45.094 45.100 0.019 0.000 0.881 65 G HN 0.543 nan 8.290 nan 0.000 0.535 66 R N -0.773 119.742 120.500 0.024 0.000 2.673 66 R HA 0.375 4.716 4.340 0.002 0.000 0.281 66 R C -0.840 175.423 176.300 -0.062 0.000 0.991 66 R CA -0.601 55.524 56.100 0.041 0.000 0.896 66 R CB 1.299 31.710 30.300 0.185 0.000 1.201 66 R HN 0.489 nan 8.270 nan 0.000 0.457 67 c N 4.410 122.985 118.600 -0.043 0.000 2.612 67 c HA 0.217 4.788 4.570 0.002 0.000 0.403 67 c C 1.754 175.744 174.090 -0.167 0.000 1.056 67 c CA 0.239 56.512 56.329 -0.093 0.000 1.256 67 c CB -1.534 40.952 42.510 -0.040 0.000 1.741 67 c HN 0.835 nan 8.230 nan 0.000 0.542 68 A N 2.351 124.915 122.820 -0.428 0.000 1.969 68 A HA 0.370 4.691 4.320 0.002 0.000 0.218 68 A C 1.196 178.570 177.584 -0.349 0.000 1.169 68 A CA 1.608 53.133 52.037 -0.855 0.000 0.635 68 A CB 0.039 18.124 19.000 -1.524 0.000 0.810 68 A HN 0.957 nan 8.150 nan 0.000 0.445 69 A N -2.332 120.356 122.820 -0.221 0.000 2.594 69 A HA 0.685 5.006 4.320 0.002 0.000 0.291 69 A C -0.019 177.516 177.584 -0.082 0.000 1.105 69 A CA -0.168 51.803 52.037 -0.110 0.000 0.694 69 A CB 0.152 19.084 19.000 -0.114 0.000 1.291 69 A HN 1.468 nan 8.150 nan 0.000 0.410 70 A N -0.020 122.770 122.820 -0.049 0.000 2.553 70 A HA 0.470 4.791 4.320 0.002 0.000 0.258 70 A C 1.555 179.109 177.584 -0.051 0.000 1.069 70 A CA 1.219 53.233 52.037 -0.039 0.000 0.767 70 A CB -1.167 17.818 19.000 -0.025 0.000 0.997 70 A HN 2.825 nan 8.150 nan 0.000 0.512 71 G N 1.544 110.315 108.800 -0.049 0.000 2.143 71 G HA2 -0.210 3.751 3.960 0.002 0.000 0.248 71 G HA3 -0.210 3.751 3.960 0.002 0.000 0.248 71 G C -0.065 174.795 174.900 -0.066 0.000 0.991 71 G CA 0.499 45.569 45.100 -0.051 0.000 0.689 71 G HN 1.039 nan 8.290 nan 0.000 0.522 72 I N -0.336 120.182 120.570 -0.086 0.000 2.571 72 I HA 0.386 4.557 4.170 0.002 0.000 0.289 72 I C -0.133 175.906 176.117 -0.131 0.000 1.115 72 I CA -0.956 60.279 61.300 -0.107 0.000 1.045 72 I CB 2.126 40.047 38.000 -0.132 0.000 1.238 72 I HN 0.169 nan 8.210 nan 0.000 0.424 73 c N 6.703 125.238 118.600 -0.108 0.000 2.303 73 c HA 0.808 5.379 4.570 0.002 0.000 0.326 73 c C -0.052 173.970 174.090 -0.113 0.000 1.285 73 c CA -0.163 56.102 56.329 -0.106 0.000 1.675 73 c CB -0.599 41.873 42.510 -0.062 0.000 2.289 73 c HN 0.915 nan 8.230 nan 0.000 0.512 74 c N 5.876 124.389 118.600 -0.144 0.000 2.802 74 c HA 0.710 5.281 4.570 0.002 0.000 0.307 74 c C -0.075 174.001 174.090 -0.024 0.000 1.222 74 c CA -0.657 55.610 56.329 -0.104 0.000 1.580 74 c CB 1.446 43.854 42.510 -0.170 0.000 2.119 74 c HN 1.014 nan 8.230 nan 0.000 0.479 75 N N -0.089 118.621 118.700 0.016 0.000 2.938 75 N HA 0.338 5.079 4.740 0.002 0.000 0.335 75 N C 0.247 175.805 175.510 0.080 0.000 1.358 75 N CA -0.578 52.504 53.050 0.053 0.000 0.812 75 N CB 0.155 38.660 38.487 0.031 0.000 1.233 75 N HN 0.526 nan 8.380 nan 0.000 0.593 76 D N -1.022 119.419 120.400 0.069 0.000 2.264 76 D HA -0.119 4.522 4.640 0.002 0.000 0.208 76 D C 0.407 176.739 176.300 0.054 0.000 0.966 76 D CA 1.144 55.185 54.000 0.068 0.000 0.864 76 D CB 0.143 40.969 40.800 0.042 0.000 0.933 76 D HN 0.821 nan 8.370 nan 0.000 0.499 77 E N -0.539 119.684 120.200 0.038 0.000 2.641 77 E HA 0.117 4.468 4.350 0.002 0.000 0.224 77 E C -0.012 176.601 176.600 0.021 0.000 0.951 77 E CA -0.306 56.111 56.400 0.028 0.000 1.102 77 E CB 0.625 30.336 29.700 0.018 0.000 1.091 77 E HN 0.024 nan 8.360 nan 0.000 0.507 78 S N -0.637 115.073 115.700 0.017 0.000 2.588 78 S HA 0.682 5.153 4.470 0.002 0.000 0.269 78 S C -0.910 173.681 174.600 -0.015 0.000 1.157 78 S CA -0.807 57.394 58.200 0.001 0.000 0.824 78 S CB 1.840 65.038 63.200 -0.003 0.000 1.126 78 S HN 0.190 nan 8.310 nan 0.000 0.464 79 c N 1.185 119.766 118.600 -0.030 0.000 2.797 79 c HA 0.934 5.505 4.570 0.002 0.000 0.306 79 c C -0.813 173.246 174.090 -0.051 0.000 1.207 79 c CA -0.352 55.943 56.329 -0.057 0.000 1.507 79 c CB 1.405 43.870 42.510 -0.075 0.000 2.028 79 c HN 0.861 nan 8.230 nan 0.000 0.475 80 V N 1.540 121.418 119.914 -0.059 0.000 2.808 80 V HA 0.495 4.616 4.120 0.002 0.000 0.308 80 V C 0.108 176.168 176.094 -0.056 0.000 1.099 80 V CA -0.541 61.730 62.300 -0.049 0.000 0.920 80 V CB 2.386 34.186 31.823 -0.037 0.000 1.014 80 V HN 0.993 nan 8.190 nan 0.000 0.425 81 T N 0.570 115.094 114.554 -0.051 0.000 2.867 81 T HA 0.443 4.794 4.350 0.002 0.000 0.297 81 T C -0.326 174.348 174.700 -0.043 0.000 0.989 81 T CA -0.067 62.003 62.100 -0.051 0.000 1.159 81 T CB 0.851 69.693 68.868 -0.044 0.000 0.928 81 T HN 0.794 nan 8.240 nan 0.000 0.538 82 E N 4.558 124.731 120.200 -0.045 0.000 2.343 82 E HA 0.330 4.681 4.350 0.002 0.000 0.260 82 E C -2.094 174.486 176.600 -0.034 0.000 0.908 82 E CA -2.428 53.950 56.400 -0.037 0.000 0.814 82 E CB 1.730 31.406 29.700 -0.039 0.000 1.302 82 E HN 0.328 nan 8.360 nan 0.000 0.408 83 P HA -0.218 nan 4.420 nan 0.000 0.218 83 P C 0.912 178.199 177.300 -0.020 0.000 1.148 83 P CA 1.039 64.125 63.100 -0.023 0.000 0.822 83 P CB 0.414 32.103 31.700 -0.019 0.000 0.784 84 E N -0.411 119.777 120.200 -0.019 0.000 2.333 84 E HA -0.148 4.203 4.350 0.002 0.000 0.198 84 E C 0.790 177.380 176.600 -0.017 0.000 1.007 84 E CA 0.714 57.105 56.400 -0.016 0.000 0.845 84 E CB -0.375 29.316 29.700 -0.014 0.000 0.766 84 E HN 0.171 nan 8.360 nan 0.000 0.507 85 c N 1.461 120.047 118.600 -0.025 0.000 2.673 85 c HA 0.273 4.843 4.570 0.002 0.000 0.274 85 c C 0.847 174.922 174.090 -0.025 0.000 1.276 85 c CA -0.559 55.753 56.329 -0.028 0.000 1.701 85 c CB -1.273 41.210 42.510 -0.045 0.000 1.836 85 c HN 0.261 nan 8.230 nan 0.000 0.596 86 R N 0.000 120.488 120.500 -0.020 0.000 2.786 86 R HA 0.000 4.341 4.340 0.002 0.000 0.208 86 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 86 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 86 R HN 0.000 nan 8.270 nan 0.000 0.535