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 2hnv_1_B DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GVKPcGSGGR cAAAGIccSP DGcHEDPAcD P 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.077 176.094 -0.028 0.000 1.182 7 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 7 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 8 R N 2.315 122.798 120.500 -0.028 0.000 2.697 8 R HA 0.248 4.589 4.340 0.001 0.000 0.265 8 R C 0.319 176.589 176.300 -0.050 0.000 1.009 8 R CA 0.762 56.842 56.100 -0.032 0.000 1.099 8 R CB 0.675 30.959 30.300 -0.027 0.000 0.965 8 R HN 0.890 nan 8.270 nan 0.000 0.428 9 T N 1.685 116.206 114.554 -0.054 0.000 2.909 9 T HA 0.270 4.621 4.350 0.001 0.000 0.289 9 T C 0.528 175.175 174.700 -0.087 0.000 1.005 9 T CA -1.096 60.954 62.100 -0.084 0.000 1.084 9 T CB 0.834 69.659 68.868 -0.072 0.000 0.975 9 T HN 0.553 nan 8.240 nan 0.000 0.509 10 c N 2.274 120.795 118.600 -0.131 0.000 2.705 10 c HA 0.254 4.825 4.570 0.001 0.000 0.382 10 c C 1.411 175.458 174.090 -0.071 0.000 1.322 10 c CA -1.003 55.261 56.329 -0.107 0.000 2.290 10 c CB -0.827 41.591 42.510 -0.154 0.000 2.650 10 c HN 0.810 nan 8.230 nan 0.000 0.695 11 L N 4.103 125.303 121.223 -0.038 0.000 2.554 11 L HA 0.103 4.444 4.340 0.001 0.000 0.293 11 L C -1.503 175.361 176.870 -0.010 0.000 1.252 11 L CA -0.463 54.367 54.840 -0.016 0.000 0.862 11 L CB 0.012 42.071 42.059 0.000 0.000 1.113 11 L HN 0.512 nan 8.230 nan 0.000 0.510 12 P HA 0.231 nan 4.420 nan 0.000 0.276 12 P C -1.061 176.249 177.300 0.016 0.000 1.244 12 P CA -0.483 62.623 63.100 0.011 0.000 0.801 12 P CB 1.407 33.112 31.700 0.007 0.000 1.006 13 c N -2.658 115.958 118.600 0.026 0.000 3.249 13 c HA 0.890 5.461 4.570 0.001 0.000 0.350 13 c C 0.414 174.498 174.090 -0.009 0.000 1.431 13 c CA 0.152 56.485 56.329 0.008 0.000 1.209 13 c CB 0.776 43.301 42.510 0.025 0.000 1.546 13 c HN 0.997 nan 8.230 nan 0.000 0.450 14 G N 0.562 109.313 108.800 -0.082 0.000 2.796 14 G HA2 0.094 4.055 3.960 0.001 0.000 0.226 14 G HA3 0.094 4.055 3.960 0.001 0.000 0.226 14 G C -2.988 171.845 174.900 -0.111 0.000 1.381 14 G CA -0.431 44.566 45.100 -0.171 0.000 0.867 14 G HN 0.932 nan 8.290 nan 0.000 0.552 15 P HA 0.311 nan 4.420 nan 0.000 0.256 15 P C 1.028 178.324 177.300 -0.008 0.000 1.173 15 P CA 2.229 65.301 63.100 -0.047 0.000 0.768 15 P CB 0.114 31.813 31.700 -0.001 0.000 0.758 16 G N 3.688 112.481 108.800 -0.012 0.000 2.203 16 G HA2 -0.206 3.755 3.960 0.001 0.000 0.263 16 G HA3 -0.206 3.755 3.960 0.001 0.000 0.263 16 G C 0.933 175.836 174.900 0.004 0.000 1.012 16 G CA 0.542 45.642 45.100 -0.000 0.000 0.749 16 G HN 1.015 nan 8.290 nan 0.000 0.512 17 G N -0.838 107.960 108.800 -0.004 0.000 2.296 17 G HA2 -0.336 3.625 3.960 0.001 0.000 0.282 17 G HA3 -0.336 3.625 3.960 0.001 0.000 0.282 17 G C 1.064 175.978 174.900 0.022 0.000 1.014 17 G CA 1.273 46.375 45.100 0.004 0.000 0.812 17 G HN 0.773 nan 8.290 nan 0.000 0.508 18 K N 0.121 120.541 120.400 0.034 0.000 2.525 18 K HA 0.163 4.484 4.320 0.001 0.000 0.192 18 K C 1.466 178.113 176.600 0.078 0.000 1.029 18 K CA 0.854 57.171 56.287 0.051 0.000 1.029 18 K CB 0.292 32.824 32.500 0.053 0.000 0.814 18 K HN 0.586 nan 8.250 nan 0.000 0.503 19 G N 0.390 109.244 108.800 0.089 0.000 2.568 19 G HA2 0.576 4.537 3.960 0.001 0.000 0.313 19 G HA3 0.576 4.537 3.960 0.001 0.000 0.313 19 G C -0.727 174.248 174.900 0.125 0.000 1.227 19 G CA -0.581 44.601 45.100 0.137 0.000 0.979 19 G HN -0.094 nan 8.290 nan 0.000 0.486 20 R N -0.967 119.643 120.500 0.184 0.000 2.803 20 R HA 0.443 4.783 4.340 0.001 0.000 0.276 20 R C -0.800 175.593 176.300 0.156 0.000 0.978 20 R CA -0.558 55.602 56.100 0.100 0.000 0.939 20 R CB 1.480 31.777 30.300 -0.004 0.000 1.179 20 R HN 0.539 nan 8.270 nan 0.000 0.472 21 c N 1.765 120.386 118.600 0.035 0.000 2.593 21 c HA 0.283 4.853 4.570 0.001 0.000 0.409 21 c C 1.210 175.269 174.090 -0.050 0.000 1.304 21 c CA -0.191 56.185 56.329 0.078 0.000 2.007 21 c CB -0.850 41.678 42.510 0.030 0.000 2.614 21 c HN 0.703 nan 8.230 nan 0.000 0.585 22 F N 1.048 121.019 119.950 0.035 0.000 2.706 22 F HA 0.417 4.944 4.527 0.001 0.000 0.313 22 F C 1.316 177.132 175.800 0.026 0.000 1.096 22 F CA 0.513 58.530 58.000 0.028 0.000 1.219 22 F CB 0.134 39.151 39.000 0.027 0.000 1.051 22 F HN 0.810 nan 8.300 nan 0.000 0.568 23 G N -0.994 107.903 108.800 0.161 0.000 2.523 23 G HA2 0.311 4.272 3.960 0.001 0.000 0.291 23 G HA3 0.311 4.272 3.960 0.001 0.000 0.291 23 G C -2.427 172.520 174.900 0.078 0.000 1.450 23 G CA -0.835 44.326 45.100 0.102 0.000 0.790 23 G HN -0.321 nan 8.290 nan 0.000 0.496 24 P HA -0.067 nan 4.420 nan 0.000 0.217 24 P C 1.203 178.541 177.300 0.063 0.000 1.148 24 P CA 2.164 65.293 63.100 0.049 0.000 0.834 24 P CB 0.223 31.942 31.700 0.032 0.000 0.783 25 S N -2.481 113.262 115.700 0.072 0.000 2.901 25 S HA 0.384 4.855 4.470 0.001 0.000 0.248 25 S C -0.078 174.581 174.600 0.099 0.000 1.021 25 S CA -0.540 57.706 58.200 0.078 0.000 1.090 25 S CB -0.760 62.478 63.200 0.064 0.000 1.039 25 S HN -0.050 nan 8.310 nan 0.000 0.514 26 I N 1.485 122.130 120.570 0.125 0.000 2.468 26 I HA 0.410 4.581 4.170 0.001 0.000 0.285 26 I C -0.908 175.338 176.117 0.215 0.000 1.039 26 I CA -0.743 60.651 61.300 0.155 0.000 1.074 26 I CB 1.823 39.914 38.000 0.152 0.000 1.228 26 I HN 0.352 nan 8.210 nan 0.000 0.436 27 c N 7.293 126.034 118.600 0.235 0.000 2.322 27 c HA 0.791 5.362 4.570 0.001 0.000 0.324 27 c C -0.011 174.270 174.090 0.317 0.000 1.249 27 c CA -0.207 56.289 56.329 0.279 0.000 1.453 27 c CB -0.600 42.035 42.510 0.208 0.000 2.145 27 c HN 0.946 nan 8.230 nan 0.000 0.466 28 c N 3.529 122.301 118.600 0.288 0.000 2.848 28 c HA 1.051 5.622 4.570 0.001 0.000 0.317 28 c C 0.392 174.602 174.090 0.199 0.000 1.260 28 c CA -0.247 56.164 56.329 0.137 0.000 1.656 28 c CB 1.366 43.752 42.510 -0.206 0.000 2.174 28 c HN 1.222 nan 8.230 nan 0.000 0.479 29 G N 0.160 109.025 108.800 0.108 0.000 2.732 29 G HA2 0.427 4.387 3.960 0.001 0.000 0.296 29 G HA3 0.427 4.387 3.960 0.001 0.000 0.296 29 G C -0.347 174.580 174.900 0.046 0.000 1.448 29 G CA -0.241 44.926 45.100 0.112 0.000 0.911 29 G HN 0.642 nan 8.290 nan 0.000 0.528 30 D N 0.228 120.654 120.400 0.043 0.000 2.221 30 D HA -0.111 4.530 4.640 0.001 0.000 0.204 30 D C 1.788 178.093 176.300 0.009 0.000 0.982 30 D CA 1.579 55.587 54.000 0.013 0.000 0.857 30 D CB 0.426 41.238 40.800 0.020 0.000 0.934 30 D HN 0.806 nan 8.370 nan 0.000 0.475 31 E N -0.338 119.879 120.200 0.028 0.000 2.558 31 E HA 0.135 4.486 4.350 0.001 0.000 0.205 31 E C 1.392 178.016 176.600 0.040 0.000 1.006 31 E CA -0.030 56.386 56.400 0.026 0.000 0.961 31 E CB 0.237 29.956 29.700 0.031 0.000 1.044 31 E HN 0.218 nan 8.360 nan 0.000 0.465 32 L N -0.298 120.953 121.223 0.045 0.000 2.730 32 L HA 0.376 4.717 4.340 0.001 0.000 0.236 32 L C 1.163 177.993 176.870 -0.067 0.000 1.061 32 L CA 0.308 55.196 54.840 0.080 0.000 0.898 32 L CB 0.581 42.782 42.059 0.237 0.000 1.270 32 L HN 0.361 nan 8.230 nan 0.000 0.500 33 G N 0.040 108.779 108.800 -0.101 0.000 2.508 33 G HA2 -0.208 3.753 3.960 0.001 0.000 0.220 33 G HA3 -0.208 3.753 3.960 0.001 0.000 0.220 33 G C -0.783 173.965 174.900 -0.254 0.000 1.287 33 G CA -0.386 44.591 45.100 -0.206 0.000 0.916 33 G HN 0.124 nan 8.290 nan 0.000 0.574 34 c N -0.597 117.790 118.600 -0.356 0.000 2.498 34 c HA 0.728 5.299 4.570 0.001 0.000 0.316 34 c C -0.499 173.359 174.090 -0.386 0.000 1.209 34 c CA -0.561 55.606 56.329 -0.269 0.000 1.518 34 c CB 0.543 42.937 42.510 -0.193 0.000 2.147 34 c HN 0.532 nan 8.230 nan 0.000 0.483 35 F N 2.321 122.267 119.950 -0.007 0.000 2.388 35 F HA 0.513 5.041 4.527 0.001 0.000 0.358 35 F C 0.160 175.968 175.800 0.013 0.000 1.122 35 F CA -0.574 57.430 58.000 0.005 0.000 1.056 35 F CB 1.174 40.184 39.000 0.015 0.000 1.155 35 F HN 0.208 nan 8.300 nan 0.000 0.461 36 V N 2.973 122.967 119.914 0.133 0.000 2.304 36 V HA 0.528 4.648 4.120 0.001 0.000 0.278 36 V C 0.600 176.748 176.094 0.091 0.000 1.018 36 V CA -0.530 61.825 62.300 0.091 0.000 0.814 36 V CB 0.689 32.535 31.823 0.039 0.000 1.021 36 V HN 1.043 nan 8.190 nan 0.000 0.440 37 G N 3.766 112.622 108.800 0.094 0.000 2.155 37 G HA2 -0.261 3.699 3.960 0.001 0.000 0.257 37 G HA3 -0.261 3.699 3.960 0.001 0.000 0.257 37 G C 0.360 175.306 174.900 0.077 0.000 0.983 37 G CA 0.544 45.688 45.100 0.073 0.000 0.676 37 G HN 1.014 nan 8.290 nan 0.000 0.528 38 T N -3.329 111.291 114.554 0.110 0.000 2.849 38 T HA 0.770 5.121 4.350 0.001 0.000 0.276 38 T C 1.804 176.533 174.700 0.048 0.000 0.971 38 T CA 0.426 62.587 62.100 0.102 0.000 0.949 38 T CB 1.541 70.526 68.868 0.195 0.000 1.093 38 T HN 1.307 nan 8.240 nan 0.000 0.545 39 A N 0.255 123.083 122.820 0.013 0.000 1.940 39 A HA -0.086 4.235 4.320 0.001 0.000 0.219 39 A C 2.111 179.652 177.584 -0.070 0.000 1.176 39 A CA 1.888 53.911 52.037 -0.024 0.000 0.631 39 A CB -1.258 17.722 19.000 -0.033 0.000 0.814 39 A HN 0.933 nan 8.150 nan 0.000 0.446 40 E N -0.223 119.881 120.200 -0.160 0.000 2.267 40 E HA -0.057 4.294 4.350 0.001 0.000 0.197 40 E C 1.694 178.214 176.600 -0.133 0.000 0.998 40 E CA 1.230 57.456 56.400 -0.289 0.000 0.830 40 E CB -0.266 28.932 29.700 -0.837 0.000 0.751 40 E HN 0.622 nan 8.360 nan 0.000 0.491 41 A N -0.299 122.508 122.820 -0.023 0.000 2.387 41 A HA 0.210 4.531 4.320 0.001 0.000 0.234 41 A C 1.609 179.215 177.584 0.036 0.000 1.253 41 A CA -0.224 51.838 52.037 0.041 0.000 0.894 41 A CB -0.099 18.964 19.000 0.106 0.000 0.963 41 A HN 0.133 nan 8.150 nan 0.000 0.508 42 L N -0.726 120.505 121.223 0.014 0.000 2.083 42 L HA -0.171 4.170 4.340 0.001 0.000 0.209 42 L C 2.652 179.536 176.870 0.024 0.000 1.083 42 L CA 1.561 56.413 54.840 0.021 0.000 0.752 42 L CB -0.359 41.704 42.059 0.007 0.000 0.899 42 L HN 0.435 nan 8.230 nan 0.000 0.433 43 R N 0.401 120.908 120.500 0.010 0.000 2.139 43 R HA -0.179 4.162 4.340 0.001 0.000 0.243 43 R C 2.035 178.354 176.300 0.032 0.000 1.145 43 R CA 1.864 57.972 56.100 0.012 0.000 0.976 43 R CB -1.312 28.986 30.300 -0.003 0.000 0.866 43 R HN 0.365 nan 8.270 nan 0.000 0.449 44 c N 0.543 119.167 118.600 0.041 0.000 2.449 44 c HA 0.017 4.587 4.570 0.001 0.000 0.283 44 c C 2.157 176.285 174.090 0.063 0.000 1.453 44 c CA 0.465 56.825 56.329 0.051 0.000 1.779 44 c CB -1.069 41.480 42.510 0.065 0.000 1.779 44 c HN 0.579 nan 8.230 nan 0.000 0.546 45 Q N 0.399 120.244 119.800 0.075 0.000 2.436 45 Q HA -0.148 4.193 4.340 0.001 0.000 0.209 45 Q C 2.136 178.244 176.000 0.180 0.000 0.965 45 Q CA 0.835 56.704 55.803 0.110 0.000 0.910 45 Q CB -0.030 28.776 28.738 0.114 0.000 0.980 45 Q HN 0.609 nan 8.270 nan 0.000 0.491 46 E N 1.168 121.452 120.200 0.139 0.000 2.152 46 E HA -0.212 4.139 4.350 0.001 0.000 0.192 46 E C 1.545 178.249 176.600 0.173 0.000 0.983 46 E CA 1.056 57.558 56.400 0.170 0.000 0.818 46 E CB 0.042 29.787 29.700 0.074 0.000 0.758 46 E HN 0.182 nan 8.360 nan 0.000 0.467 47 E N 0.800 121.056 120.200 0.093 0.000 2.171 47 E HA -0.180 4.171 4.350 0.001 0.000 0.197 47 E C 1.254 177.872 176.600 0.030 0.000 0.997 47 E CA 1.653 58.083 56.400 0.049 0.000 0.810 47 E CB -0.478 29.232 29.700 0.018 0.000 0.738 47 E HN 0.446 nan 8.360 nan 0.000 0.467 48 N N -1.472 117.231 118.700 0.005 0.000 2.550 48 N HA -0.089 4.652 4.740 0.001 0.000 0.186 48 N C -0.036 175.314 175.510 -0.267 0.000 1.110 48 N CA 0.149 53.114 53.050 -0.141 0.000 0.912 48 N CB 0.068 38.422 38.487 -0.222 0.000 0.968 48 N HN 0.228 nan 8.380 nan 0.000 0.448 49 Y N 0.265 120.564 120.300 -0.002 0.000 2.658 49 Y HA 0.332 4.883 4.550 0.002 0.000 0.276 49 Y C -0.374 175.524 175.900 -0.004 0.000 1.167 49 Y CA -0.178 57.921 58.100 -0.002 0.000 1.230 49 Y CB 0.427 38.886 38.460 -0.002 0.000 1.144 49 Y HN -0.093 nan 8.280 nan 0.000 0.529 50 L N 2.319 123.594 121.223 0.086 0.000 2.313 50 L HA 0.333 4.674 4.340 0.001 0.000 0.283 50 L C -1.157 175.724 176.870 0.019 0.000 1.013 50 L CA -1.833 53.038 54.840 0.051 0.000 0.816 50 L CB 1.793 43.874 42.059 0.037 0.000 1.236 50 L HN -0.020 nan 8.230 nan 0.000 0.419 51 P HA -0.130 nan 4.420 nan 0.000 0.214 51 P C 0.535 177.833 177.300 -0.003 0.000 1.163 51 P CA 0.929 64.033 63.100 0.006 0.000 0.889 51 P CB 0.022 31.728 31.700 0.010 0.000 0.790 52 S N 1.171 116.869 115.700 -0.003 0.000 2.601 52 S HA 0.411 4.882 4.470 0.001 0.000 0.271 52 S C -2.156 172.436 174.600 -0.014 0.000 1.305 52 S CA -1.296 56.899 58.200 -0.008 0.000 1.022 52 S CB 0.113 63.308 63.200 -0.008 0.000 0.940 52 S HN 0.095 nan 8.310 nan 0.000 0.525 53 P HA 0.388 nan 4.420 nan 0.000 0.284 53 P C -0.412 176.871 177.300 -0.029 0.000 1.253 53 P CA -0.571 62.516 63.100 -0.022 0.000 0.800 53 P CB 0.493 32.182 31.700 -0.019 0.000 0.961 54 c N 1.276 119.853 118.600 -0.039 0.000 2.848 54 c HA 0.869 5.440 4.570 0.001 0.000 0.317 54 c C -0.778 173.267 174.090 -0.075 0.000 1.260 54 c CA -0.520 55.775 56.329 -0.055 0.000 1.656 54 c CB 1.346 43.819 42.510 -0.061 0.000 2.174 54 c HN 0.585 nan 8.230 nan 0.000 0.479 55 Q N 1.085 120.824 119.800 -0.101 0.000 2.309 55 Q HA 0.677 5.018 4.340 0.001 0.000 0.273 55 Q C -1.074 174.797 176.000 -0.215 0.000 1.040 55 Q CA 0.174 55.898 55.803 -0.132 0.000 0.834 55 Q CB 2.432 31.125 28.738 -0.075 0.000 1.345 55 Q HN 1.001 nan 8.270 nan 0.000 0.414 56 S N 1.103 116.566 115.700 -0.395 0.000 2.568 56 S HA 0.995 5.466 4.470 0.001 0.000 0.302 56 S C -0.520 173.833 174.600 -0.412 0.000 1.082 56 S CA -0.041 57.778 58.200 -0.635 0.000 1.009 56 S CB 1.598 63.943 63.200 -1.426 0.000 1.069 56 S HN 1.197 nan 8.310 nan 0.000 0.500 57 G N -0.000 108.748 108.800 -0.086 0.000 2.795 57 G HA2 -0.073 3.888 3.960 0.001 0.000 0.664 57 G HA3 -0.073 3.888 3.960 0.001 0.000 0.664 57 G C -0.044 174.913 174.900 0.096 0.000 1.381 57 G CA -0.244 44.993 45.100 0.228 0.000 0.853 57 G HN 0.846 nan 8.290 nan 0.000 0.545 58 V N -0.028 119.946 119.914 0.099 0.000 3.159 58 V HA 0.308 4.429 4.120 0.001 0.000 0.234 58 V C 1.144 177.268 176.094 0.050 0.000 1.313 58 V CA 1.721 64.054 62.300 0.055 0.000 1.271 58 V CB 0.489 32.337 31.823 0.042 0.000 1.053 58 V HN 0.802 nan 8.190 nan 0.000 0.476 59 K N 2.254 122.687 120.400 0.055 0.000 2.227 59 K HA 0.350 4.670 4.320 0.001 0.000 0.280 59 K C -2.761 173.866 176.600 0.046 0.000 1.041 59 K CA -1.879 54.432 56.287 0.040 0.000 0.905 59 K CB 1.601 34.117 32.500 0.027 0.000 1.068 59 K HN 0.118 nan 8.250 nan 0.000 0.470 60 P HA 0.091 nan 4.420 nan 0.000 0.275 60 P C -1.029 176.294 177.300 0.038 0.000 1.227 60 P CA -0.577 62.550 63.100 0.044 0.000 0.781 60 P CB 0.540 32.262 31.700 0.036 0.000 0.906 61 c N 0.305 118.934 118.600 0.047 0.000 3.288 61 c HA 0.915 5.486 4.570 0.001 0.000 0.318 61 c C 0.982 175.126 174.090 0.091 0.000 1.356 61 c CA 0.150 56.507 56.329 0.046 0.000 1.359 61 c CB 0.921 43.434 42.510 0.005 0.000 1.688 61 c HN 0.911 nan 8.230 nan 0.000 0.467 62 G N 1.165 110.043 108.800 0.130 0.000 2.602 62 G HA2 -0.093 3.868 3.960 0.001 0.000 0.306 62 G HA3 -0.093 3.868 3.960 0.001 0.000 0.306 62 G C 0.160 175.113 174.900 0.089 0.000 1.301 62 G CA 0.489 45.695 45.100 0.177 0.000 0.974 62 G HN 2.376 nan 8.290 nan 0.000 0.547 63 S N 0.731 116.470 115.700 0.065 0.000 2.512 63 S HA 0.547 5.018 4.470 0.001 0.000 0.291 63 S C 1.142 175.769 174.600 0.046 0.000 1.151 63 S CA 0.946 59.166 58.200 0.033 0.000 1.120 63 S CB -0.251 62.947 63.200 -0.003 0.000 1.029 63 S HN 2.662 nan 8.310 nan 0.000 0.485 64 G N 3.068 111.899 108.800 0.051 0.000 2.143 64 G HA2 -0.167 3.793 3.960 0.001 0.000 0.249 64 G HA3 -0.167 3.793 3.960 0.001 0.000 0.249 64 G C 0.478 175.425 174.900 0.077 0.000 0.981 64 G CA -0.051 45.081 45.100 0.053 0.000 0.665 64 G HN 1.137 nan 8.290 nan 0.000 0.528 65 G N -1.166 107.693 108.800 0.098 0.000 2.613 65 G HA2 0.757 4.718 3.960 0.001 0.000 0.303 65 G HA3 0.757 4.718 3.960 0.001 0.000 0.303 65 G C -0.305 174.660 174.900 0.109 0.000 1.312 65 G CA -0.871 44.301 45.100 0.119 0.000 1.036 65 G HN 0.403 nan 8.290 nan 0.000 0.513 66 R N -1.423 119.154 120.500 0.129 0.000 2.651 66 R HA 0.274 4.615 4.340 0.001 0.000 0.278 66 R C -1.200 175.141 176.300 0.069 0.000 1.010 66 R CA -0.614 55.572 56.100 0.143 0.000 0.896 66 R CB 1.954 32.409 30.300 0.259 0.000 1.211 66 R HN 0.558 nan 8.270 nan 0.000 0.456 67 c N 2.022 120.640 118.600 0.029 0.000 2.590 67 c HA 0.116 4.687 4.570 0.001 0.000 0.411 67 c C 1.612 175.659 174.090 -0.073 0.000 1.420 67 c CA 0.295 56.593 56.329 -0.052 0.000 1.643 67 c CB -0.407 42.090 42.510 -0.022 0.000 2.528 67 c HN 0.903 nan 8.230 nan 0.000 0.606 68 A N 2.338 124.972 122.820 -0.310 0.000 2.211 68 A HA 0.716 5.037 4.320 0.001 0.000 0.208 68 A C 0.728 178.136 177.584 -0.293 0.000 1.250 68 A CA 0.837 52.511 52.037 -0.606 0.000 0.935 68 A CB 0.122 18.222 19.000 -1.500 0.000 0.982 68 A HN 1.203 nan 8.150 nan 0.000 0.490 69 A N -1.465 121.227 122.820 -0.214 0.000 2.581 69 A HA 0.693 5.014 4.320 0.001 0.000 0.290 69 A C -0.119 177.400 177.584 -0.109 0.000 1.119 69 A CA -0.141 51.816 52.037 -0.134 0.000 0.670 69 A CB -0.303 18.605 19.000 -0.154 0.000 1.280 69 A HN 1.542 nan 8.150 nan 0.000 0.425 70 A N -0.132 122.640 122.820 -0.080 0.000 2.553 70 A HA 0.464 4.785 4.320 0.001 0.000 0.258 70 A C 1.638 179.172 177.584 -0.083 0.000 1.069 70 A CA 1.308 53.304 52.037 -0.067 0.000 0.767 70 A CB -1.318 17.651 19.000 -0.052 0.000 0.997 70 A HN 2.814 nan 8.150 nan 0.000 0.512 71 G N 1.805 110.557 108.800 -0.080 0.000 2.233 71 G HA2 -0.243 3.718 3.960 0.001 0.000 0.270 71 G HA3 -0.243 3.718 3.960 0.001 0.000 0.270 71 G C -0.002 174.821 174.900 -0.129 0.000 1.011 71 G CA 0.836 45.883 45.100 -0.089 0.000 0.762 71 G HN 0.961 nan 8.290 nan 0.000 0.511 72 I N -0.650 119.823 120.570 -0.162 0.000 2.533 72 I HA 0.416 4.587 4.170 0.001 0.000 0.290 72 I C 0.008 175.959 176.117 -0.276 0.000 1.056 72 I CA -1.000 60.168 61.300 -0.221 0.000 1.057 72 I CB 2.163 40.039 38.000 -0.208 0.000 1.240 72 I HN 0.149 nan 8.210 nan 0.000 0.423 73 c N 6.835 125.201 118.600 -0.389 0.000 2.298 73 c HA 0.741 5.312 4.570 0.001 0.000 0.323 73 c C -0.010 173.912 174.090 -0.281 0.000 1.284 73 c CA -0.255 55.847 56.329 -0.378 0.000 1.577 73 c CB -0.715 41.468 42.510 -0.545 0.000 2.249 73 c HN 0.905 nan 8.230 nan 0.000 0.497 74 c N 4.393 122.886 118.600 -0.179 0.000 2.614 74 c HA 0.919 5.490 4.570 0.001 0.000 0.320 74 c C 0.323 174.472 174.090 0.098 0.000 1.200 74 c CA -0.383 55.907 56.329 -0.066 0.000 1.700 74 c CB 1.394 43.783 42.510 -0.202 0.000 2.275 74 c HN 1.008 nan 8.230 nan 0.000 0.492 75 S N 0.825 116.600 115.700 0.125 0.000 2.715 75 S HA 0.599 5.070 4.470 0.001 0.000 0.307 75 S C -2.636 172.045 174.600 0.136 0.000 1.119 75 S CA -1.099 57.184 58.200 0.137 0.000 0.937 75 S CB 1.373 64.635 63.200 0.103 0.000 1.150 75 S HN 0.423 nan 8.310 nan 0.000 0.521 76 P HA 0.054 nan 4.420 nan 0.000 0.228 76 P C -0.023 177.322 177.300 0.075 0.000 1.151 76 P CA 0.978 64.137 63.100 0.098 0.000 0.770 76 P CB -0.028 31.710 31.700 0.063 0.000 0.786 77 D N -1.650 118.790 120.400 0.066 0.000 2.366 77 D HA 0.237 4.878 4.640 0.001 0.000 0.205 77 D C 1.315 177.645 176.300 0.050 0.000 1.022 77 D CA 0.723 54.753 54.000 0.049 0.000 0.868 77 D CB 0.450 41.271 40.800 0.035 0.000 0.953 77 D HN 0.125 nan 8.370 nan 0.000 0.514 78 G N -1.205 107.633 108.800 0.064 0.000 2.320 78 G HA2 0.390 4.351 3.960 0.001 0.000 0.296 78 G HA3 0.390 4.351 3.960 0.001 0.000 0.296 78 G C -1.669 173.273 174.900 0.070 0.000 1.306 78 G CA -0.593 44.542 45.100 0.058 0.000 0.836 78 G HN 0.123 nan 8.290 nan 0.000 0.517 79 c N 0.824 119.459 118.600 0.059 0.000 2.797 79 c HA 0.975 5.546 4.570 0.001 0.000 0.306 79 c C -0.589 173.559 174.090 0.096 0.000 1.207 79 c CA -0.791 55.557 56.329 0.032 0.000 1.507 79 c CB 1.240 43.706 42.510 -0.073 0.000 2.028 79 c HN 1.094 nan 8.230 nan 0.000 0.475 80 H N -0.615 118.423 119.070 -0.053 0.000 2.985 80 H HA 0.520 5.076 4.556 0.001 0.000 0.360 80 H C -1.212 174.086 175.328 -0.050 0.000 1.221 80 H CA -0.615 55.407 56.048 -0.044 0.000 1.121 80 H CB 0.712 30.457 29.762 -0.029 0.000 1.854 80 H HN 0.509 nan 8.280 nan 0.000 0.551 81 E N 1.279 121.462 120.200 -0.028 0.000 2.384 81 E HA 0.169 4.520 4.350 0.001 0.000 0.266 81 E C -0.619 175.926 176.600 -0.091 0.000 1.012 81 E CA 0.362 56.713 56.400 -0.081 0.000 0.901 81 E CB 0.804 30.491 29.700 -0.022 0.000 0.967 81 E HN 0.563 nan 8.360 nan 0.000 0.435 82 D N 3.499 123.820 120.400 -0.133 0.000 2.613 82 D HA 0.209 4.850 4.640 0.001 0.000 0.230 82 D C -2.258 174.004 176.300 -0.065 0.000 1.365 82 D CA -2.013 51.932 54.000 -0.092 0.000 0.976 82 D CB 1.680 42.375 40.800 -0.176 0.000 1.415 82 D HN -0.082 nan 8.370 nan 0.000 0.589 83 P HA -0.112 nan 4.420 nan 0.000 0.216 83 P C 1.163 178.447 177.300 -0.026 0.000 1.150 83 P CA 1.504 64.588 63.100 -0.026 0.000 0.843 83 P CB 0.275 31.968 31.700 -0.012 0.000 0.787 84 A N -1.368 121.439 122.820 -0.021 0.000 2.076 84 A HA -0.217 4.104 4.320 0.001 0.000 0.220 84 A C 1.980 179.549 177.584 -0.026 0.000 1.160 84 A CA 1.558 53.585 52.037 -0.016 0.000 0.653 84 A CB -1.685 17.311 19.000 -0.006 0.000 0.801 84 A HN 0.273 nan 8.150 nan 0.000 0.455 85 c N 0.579 119.151 118.600 -0.046 0.000 2.673 85 c HA 0.158 4.729 4.570 0.001 0.000 0.274 85 c C 0.249 174.310 174.090 -0.048 0.000 1.276 85 c CA -1.178 55.118 56.329 -0.054 0.000 1.701 85 c CB -1.478 40.977 42.510 -0.093 0.000 1.836 85 c HN 0.448 nan 8.230 nan 0.000 0.596 86 D N 2.739 123.116 120.400 -0.038 0.000 2.368 86 D HA 0.185 4.826 4.640 0.001 0.000 0.240 86 D C -1.441 174.845 176.300 -0.023 0.000 1.169 86 D CA -0.383 53.598 54.000 -0.032 0.000 0.906 86 D CB 0.319 41.103 40.800 -0.026 0.000 1.187 86 D HN 0.266 nan 8.370 nan 0.000 0.435 87 P HA 0.000 nan 4.420 nan 0.000 0.000 87 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 87 P CB 0.000 31.692 31.700 -0.013 0.000 0.000