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 2hnw_1_E DATA FIRST_RESID 7 DATA SEQUENCE VRTcLPcGPG GKGRcFGPSI ccGDELGcFV GTAEALRcQE ENYLPSPcQS DATA SEQUENCE GQKPcGSGGR cAAAGIccSP DGcHEDPAcD 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 0.000 176.086 176.094 -0.013 0.000 1.182 7 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 7 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 8 R N -0.056 120.436 120.500 -0.013 0.000 2.637 8 R HA 0.558 4.898 4.340 -0.000 0.000 0.269 8 R C -0.162 176.123 176.300 -0.025 0.000 1.089 8 R CA -0.098 55.993 56.100 -0.015 0.000 1.177 8 R CB 1.152 31.446 30.300 -0.009 0.000 1.091 8 R HN 0.882 nan 8.270 nan 0.000 0.540 9 T N 1.581 116.120 114.554 -0.026 0.000 2.868 9 T HA 0.102 4.452 4.350 -0.000 0.000 0.292 9 T C -0.224 174.446 174.700 -0.049 0.000 1.028 9 T CA -0.346 61.730 62.100 -0.038 0.000 1.059 9 T CB 0.409 69.259 68.868 -0.029 0.000 0.991 9 T HN 0.584 nan 8.240 nan 0.000 0.531 10 c N 3.932 122.484 118.600 -0.081 0.000 2.627 10 c HA 0.246 4.816 4.570 -0.000 0.000 0.404 10 c C 1.067 175.120 174.090 -0.062 0.000 1.340 10 c CA -1.051 55.218 56.329 -0.100 0.000 1.758 10 c CB -1.761 40.627 42.510 -0.204 0.000 2.501 10 c HN 0.697 nan 8.230 nan 0.000 0.588 11 L N 6.767 127.970 121.223 -0.034 0.000 2.605 11 L HA 0.056 4.396 4.340 -0.000 0.000 0.296 11 L C -1.381 175.490 176.870 0.001 0.000 1.255 11 L CA -0.412 54.422 54.840 -0.010 0.000 0.879 11 L CB -0.053 42.009 42.059 0.004 0.000 1.124 11 L HN 0.474 nan 8.230 nan 0.000 0.507 12 P HA 0.222 nan 4.420 nan 0.000 0.274 12 P C -0.937 176.375 177.300 0.020 0.000 1.237 12 P CA -0.456 62.654 63.100 0.018 0.000 0.793 12 P CB 1.381 33.088 31.700 0.011 0.000 0.977 13 c N -2.684 115.931 118.600 0.025 0.000 3.231 13 c HA 0.825 5.395 4.570 -0.000 0.000 0.343 13 c C 0.313 174.389 174.090 -0.024 0.000 1.349 13 c CA 0.116 56.446 56.329 0.002 0.000 1.209 13 c CB 0.756 43.280 42.510 0.023 0.000 1.475 13 c HN 1.020 nan 8.230 nan 0.000 0.460 14 G N 0.825 109.559 108.800 -0.109 0.000 2.915 14 G HA2 0.140 4.100 3.960 -0.000 0.000 0.337 14 G HA3 0.140 4.100 3.960 -0.000 0.000 0.337 14 G C -2.624 172.206 174.900 -0.117 0.000 1.477 14 G CA -0.343 44.624 45.100 -0.222 0.000 0.916 14 G HN 1.082 nan 8.290 nan 0.000 0.550 15 P HA 0.105 nan 4.420 nan 0.000 0.235 15 P C 1.043 178.337 177.300 -0.010 0.000 1.053 15 P CA 2.754 65.830 63.100 -0.041 0.000 0.833 15 P CB -0.603 31.105 31.700 0.013 0.000 0.737 16 G N 3.637 112.427 108.800 -0.016 0.000 2.366 16 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.299 16 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.299 16 G C 0.979 175.879 174.900 0.001 0.000 1.020 16 G CA 0.523 45.620 45.100 -0.005 0.000 1.026 16 G HN 1.000 nan 8.290 nan 0.000 0.512 17 G N -0.674 108.123 108.800 -0.005 0.000 2.352 17 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 17 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 17 G C 1.276 176.189 174.900 0.022 0.000 0.991 17 G CA 1.589 46.692 45.100 0.005 0.000 0.796 17 G HN 0.912 nan 8.290 nan 0.000 0.511 18 K N -0.207 120.211 120.400 0.031 0.000 2.228 18 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 18 K C 1.977 178.621 176.600 0.074 0.000 1.051 18 K CA 0.584 56.900 56.287 0.048 0.000 0.960 18 K CB 0.125 32.655 32.500 0.051 0.000 0.743 18 K HN 0.405 nan 8.250 nan 0.000 0.458 19 G N 0.761 109.616 108.800 0.092 0.000 2.557 19 G HA2 0.343 4.303 3.960 -0.000 0.000 0.292 19 G HA3 0.343 4.303 3.960 -0.000 0.000 0.292 19 G C -0.438 174.544 174.900 0.136 0.000 1.237 19 G CA -0.529 44.656 45.100 0.141 0.000 0.978 19 G HN -0.028 nan 8.290 nan 0.000 0.498 20 R N -1.652 118.975 120.500 0.211 0.000 2.795 20 R HA 0.392 4.732 4.340 -0.000 0.000 0.275 20 R C -0.885 175.549 176.300 0.224 0.000 0.981 20 R CA -0.630 55.561 56.100 0.153 0.000 0.917 20 R CB 1.250 31.600 30.300 0.084 0.000 1.202 20 R HN 0.539 nan 8.270 nan 0.000 0.469 21 c N 1.422 120.065 118.600 0.071 0.000 2.605 21 c HA 0.391 4.961 4.570 -0.000 0.000 0.404 21 c C 0.637 174.714 174.090 -0.022 0.000 1.284 21 c CA -0.127 56.267 56.329 0.108 0.000 2.199 21 c CB -0.699 41.835 42.510 0.040 0.000 2.647 21 c HN 0.672 nan 8.230 nan 0.000 0.604 22 F N 1.435 121.407 119.950 0.036 0.000 2.790 22 F HA 0.511 5.038 4.527 0.000 0.000 0.371 22 F C 0.928 176.744 175.800 0.027 0.000 1.293 22 F CA 0.420 58.437 58.000 0.029 0.000 1.205 22 F CB 0.136 39.154 39.000 0.030 0.000 1.047 22 F HN 0.966 nan 8.300 nan 0.000 0.510 23 G N 0.544 109.418 108.800 0.123 0.000 2.347 23 G HA2 0.072 4.032 3.960 -0.000 0.000 0.321 23 G HA3 0.072 4.032 3.960 -0.000 0.000 0.321 23 G C -2.535 172.407 174.900 0.069 0.000 1.412 23 G CA -0.887 44.264 45.100 0.084 0.000 0.990 23 G HN -0.223 nan 8.290 nan 0.000 0.637 24 P HA 0.020 nan 4.420 nan 0.000 0.234 24 P C 0.716 178.048 177.300 0.054 0.000 1.162 24 P CA 1.697 64.820 63.100 0.038 0.000 0.759 24 P CB 0.088 31.794 31.700 0.011 0.000 0.813 25 S N -1.664 114.078 115.700 0.070 0.000 2.745 25 S HA 0.397 4.867 4.470 -0.000 0.000 0.232 25 S C -0.350 174.310 174.600 0.101 0.000 0.804 25 S CA -0.604 57.641 58.200 0.076 0.000 1.071 25 S CB -0.960 62.275 63.200 0.059 0.000 1.480 25 S HN -0.010 nan 8.310 nan 0.000 0.467 26 I N 1.373 122.022 120.570 0.132 0.000 2.611 26 I HA 0.360 4.529 4.170 -0.000 0.000 0.287 26 I C -1.092 175.158 176.117 0.223 0.000 1.184 26 I CA -0.614 60.781 61.300 0.160 0.000 1.054 26 I CB 1.912 39.997 38.000 0.142 0.000 1.257 26 I HN 0.449 nan 8.210 nan 0.000 0.435 27 c N 7.106 125.855 118.600 0.250 0.000 2.301 27 c HA 0.797 5.367 4.570 -0.000 0.000 0.323 27 c C 0.013 174.297 174.090 0.323 0.000 1.265 27 c CA -0.182 56.321 56.329 0.291 0.000 1.503 27 c CB -0.546 42.091 42.510 0.212 0.000 2.195 27 c HN 0.911 nan 8.230 nan 0.000 0.477 28 c N 3.474 122.220 118.600 0.245 0.000 2.719 28 c HA 1.029 5.599 4.570 -0.000 0.000 0.327 28 c C 0.381 174.558 174.090 0.144 0.000 1.238 28 c CA -0.218 56.153 56.329 0.069 0.000 1.727 28 c CB 1.470 43.793 42.510 -0.312 0.000 2.256 28 c HN 1.189 nan 8.230 nan 0.000 0.489 29 G N 0.994 109.834 108.800 0.067 0.000 2.761 29 G HA2 0.404 4.364 3.960 -0.000 0.000 0.296 29 G HA3 0.404 4.364 3.960 -0.000 0.000 0.296 29 G C -0.273 174.644 174.900 0.028 0.000 1.416 29 G CA -0.238 44.913 45.100 0.085 0.000 1.105 29 G HN 0.640 nan 8.290 nan 0.000 0.565 30 D N 1.035 121.451 120.400 0.027 0.000 2.204 30 D HA -0.161 4.479 4.640 -0.000 0.000 0.189 30 D C 1.461 177.760 176.300 -0.001 0.000 1.006 30 D CA 1.561 55.563 54.000 0.004 0.000 0.855 30 D CB 0.359 41.169 40.800 0.017 0.000 0.946 30 D HN 0.514 nan 8.370 nan 0.000 0.448 31 E N -0.788 119.422 120.200 0.018 0.000 2.335 31 E HA 0.268 4.618 4.350 -0.000 0.000 0.191 31 E C 1.093 177.711 176.600 0.030 0.000 1.077 31 E CA -0.101 56.310 56.400 0.018 0.000 1.010 31 E CB 0.129 29.843 29.700 0.023 0.000 1.141 31 E HN 0.247 nan 8.360 nan 0.000 0.452 32 L N -2.643 118.597 121.223 0.028 0.000 2.860 32 L HA 0.369 4.709 4.340 -0.000 0.000 0.251 32 L C 1.000 177.841 176.870 -0.048 0.000 1.041 32 L CA 0.341 55.217 54.840 0.059 0.000 0.985 32 L CB 0.492 42.651 42.059 0.167 0.000 1.656 32 L HN 0.352 nan 8.230 nan 0.000 0.526 33 G N -0.243 108.500 108.800 -0.095 0.000 2.445 33 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 33 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 33 G C -0.944 173.792 174.900 -0.272 0.000 1.217 33 G CA -0.270 44.706 45.100 -0.207 0.000 1.002 33 G HN 0.138 nan 8.290 nan 0.000 0.574 34 c N -0.375 117.983 118.600 -0.403 0.000 2.481 34 c HA 0.667 5.237 4.570 -0.000 0.000 0.324 34 c C -0.575 173.242 174.090 -0.455 0.000 1.170 34 c CA -0.642 55.486 56.329 -0.336 0.000 1.361 34 c CB 0.234 42.603 42.510 -0.235 0.000 1.977 34 c HN 0.537 nan 8.230 nan 0.000 0.459 35 F N 2.823 122.760 119.950 -0.021 0.000 2.391 35 F HA 0.486 5.013 4.527 -0.000 0.000 0.359 35 F C 0.289 176.091 175.800 0.003 0.000 1.122 35 F CA -0.504 57.494 58.000 -0.003 0.000 1.120 35 F CB 1.002 40.008 39.000 0.010 0.000 1.142 35 F HN 0.216 nan 8.300 nan 0.000 0.483 36 V N 3.127 123.109 119.914 0.114 0.000 2.284 36 V HA 0.529 4.649 4.120 -0.000 0.000 0.274 36 V C 0.599 176.742 176.094 0.082 0.000 1.023 36 V CA -0.413 61.935 62.300 0.079 0.000 0.808 36 V CB 0.648 32.487 31.823 0.027 0.000 1.035 36 V HN 1.044 nan 8.190 nan 0.000 0.445 37 G N 3.700 112.554 108.800 0.090 0.000 2.159 37 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 37 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 37 G C 0.385 175.329 174.900 0.074 0.000 0.977 37 G CA 0.434 45.576 45.100 0.070 0.000 0.652 37 G HN 1.028 nan 8.290 nan 0.000 0.531 38 T N -2.810 111.809 114.554 0.108 0.000 2.881 38 T HA 0.748 5.098 4.350 -0.000 0.000 0.278 38 T C 1.775 176.510 174.700 0.058 0.000 0.982 38 T CA 0.458 62.620 62.100 0.103 0.000 0.989 38 T CB 1.658 70.637 68.868 0.186 0.000 1.058 38 T HN 1.431 nan 8.240 nan 0.000 0.529 39 A N 0.469 123.306 122.820 0.029 0.000 2.042 39 A HA -0.129 4.191 4.320 -0.000 0.000 0.222 39 A C 2.099 179.647 177.584 -0.060 0.000 1.167 39 A CA 1.997 54.028 52.037 -0.010 0.000 0.649 39 A CB -1.098 17.894 19.000 -0.013 0.000 0.809 39 A HN 0.927 nan 8.150 nan 0.000 0.457 40 E N -0.085 120.037 120.200 -0.129 0.000 2.047 40 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 40 E C 2.260 178.774 176.600 -0.142 0.000 0.987 40 E CA 1.416 57.648 56.400 -0.280 0.000 0.799 40 E CB -0.521 28.685 29.700 -0.824 0.000 0.752 40 E HN 0.574 nan 8.360 nan 0.000 0.449 41 A N 0.468 123.268 122.820 -0.034 0.000 2.067 41 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 41 A C 2.092 179.694 177.584 0.029 0.000 1.158 41 A CA 0.674 52.733 52.037 0.037 0.000 0.661 41 A CB -0.657 18.406 19.000 0.105 0.000 0.801 41 A HN 0.239 nan 8.150 nan 0.000 0.452 42 L N -0.726 120.506 121.223 0.014 0.000 2.270 42 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 42 L C 2.568 179.451 176.870 0.022 0.000 1.107 42 L CA 1.688 56.540 54.840 0.020 0.000 0.772 42 L CB -0.216 41.850 42.059 0.011 0.000 0.902 42 L HN 0.528 nan 8.230 nan 0.000 0.439 43 R N -1.359 119.146 120.500 0.009 0.000 2.323 43 R HA -0.060 4.280 4.340 -0.000 0.000 0.198 43 R C 1.526 177.844 176.300 0.030 0.000 0.988 43 R CA 0.578 56.685 56.100 0.011 0.000 1.041 43 R CB -0.178 30.117 30.300 -0.009 0.000 0.926 43 R HN 0.353 nan 8.270 nan 0.000 0.476 44 c N 0.467 119.093 118.600 0.042 0.000 2.791 44 c HA 0.156 4.726 4.570 -0.000 0.000 0.270 44 c C 1.915 176.044 174.090 0.064 0.000 1.257 44 c CA -0.487 55.874 56.329 0.053 0.000 1.699 44 c CB 0.052 42.600 42.510 0.065 0.000 1.904 44 c HN 0.535 nan 8.230 nan 0.000 0.603 45 Q N 2.262 122.106 119.800 0.075 0.000 2.181 45 Q HA -0.196 4.144 4.340 -0.000 0.000 0.205 45 Q C 2.011 178.114 176.000 0.171 0.000 0.980 45 Q CA 1.720 57.586 55.803 0.104 0.000 0.862 45 Q CB -0.469 28.340 28.738 0.120 0.000 0.905 45 Q HN 0.710 nan 8.270 nan 0.000 0.429 46 E N -0.315 119.988 120.200 0.172 0.000 2.219 46 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 46 E C 1.171 177.893 176.600 0.203 0.000 0.998 46 E CA 1.033 57.574 56.400 0.235 0.000 0.818 46 E CB 0.067 29.832 29.700 0.108 0.000 0.741 46 E HN 0.387 nan 8.360 nan 0.000 0.477 47 E N 0.239 120.496 120.200 0.095 0.000 2.396 47 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 47 E C 1.097 177.698 176.600 0.001 0.000 1.023 47 E CA 0.578 57.003 56.400 0.041 0.000 0.857 47 E CB -0.357 29.352 29.700 0.014 0.000 0.775 47 E HN 0.429 nan 8.360 nan 0.000 0.525 48 N N -0.783 117.892 118.700 -0.042 0.000 2.467 48 N HA -0.061 4.679 4.740 -0.000 0.000 0.184 48 N C 0.212 175.436 175.510 -0.477 0.000 1.106 48 N CA 0.142 53.023 53.050 -0.281 0.000 0.892 48 N CB 0.232 38.459 38.487 -0.433 0.000 0.969 48 N HN 0.154 nan 8.380 nan 0.000 0.454 49 Y N -0.200 120.099 120.300 -0.002 0.000 2.641 49 Y HA 0.377 4.927 4.550 -0.000 0.000 0.248 49 Y C -0.177 175.719 175.900 -0.005 0.000 1.170 49 Y CA -0.262 57.836 58.100 -0.003 0.000 1.201 49 Y CB 0.540 38.998 38.460 -0.003 0.000 1.232 49 Y HN -0.133 nan 8.280 nan 0.000 0.537 50 L N 1.684 122.966 121.223 0.099 0.000 2.303 50 L HA 0.558 4.898 4.340 -0.000 0.000 0.266 50 L C -2.221 174.660 176.870 0.018 0.000 1.011 50 L CA -2.311 52.563 54.840 0.057 0.000 0.818 50 L CB 1.565 43.652 42.059 0.048 0.000 1.326 50 L HN -0.158 nan 8.230 nan 0.000 0.435 51 P HA 0.084 nan 4.420 nan 0.000 0.268 51 P C -1.069 176.224 177.300 -0.011 0.000 1.204 51 P CA -0.087 63.012 63.100 -0.002 0.000 0.768 51 P CB 1.060 32.760 31.700 -0.001 0.000 0.842 52 S N 2.094 117.784 115.700 -0.016 0.000 2.569 52 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 52 S C -2.816 171.773 174.600 -0.018 0.000 1.111 52 S CA -1.314 56.873 58.200 -0.022 0.000 0.887 52 S CB 0.069 63.254 63.200 -0.025 0.000 1.095 52 S HN 0.231 nan 8.310 nan 0.000 0.476 53 P HA 0.295 nan 4.420 nan 0.000 0.265 53 P C 0.140 177.417 177.300 -0.037 0.000 1.222 53 P CA -0.499 62.585 63.100 -0.027 0.000 0.767 53 P CB -0.441 31.247 31.700 -0.020 0.000 0.801 54 c N 2.414 120.983 118.600 -0.052 0.000 2.657 54 c HA 0.133 4.703 4.570 -0.000 0.000 0.420 54 c C 0.411 174.457 174.090 -0.075 0.000 1.323 54 c CA -0.926 55.366 56.329 -0.061 0.000 1.894 54 c CB -0.519 41.945 42.510 -0.077 0.000 2.681 54 c HN 0.565 nan 8.230 nan 0.000 0.613 55 Q N 2.603 122.367 119.800 -0.060 0.000 2.296 55 Q HA 0.305 4.645 4.340 -0.000 0.000 0.262 55 Q C 1.025 176.975 176.000 -0.082 0.000 0.981 55 Q CA 0.511 56.280 55.803 -0.057 0.000 0.905 55 Q CB 1.009 29.725 28.738 -0.037 0.000 1.186 55 Q HN 1.016 nan 8.270 nan 0.000 0.399 56 S N 1.223 116.866 115.700 -0.094 0.000 2.554 56 S HA 0.207 4.677 4.470 -0.000 0.000 0.227 56 S C 1.263 175.830 174.600 -0.054 0.000 1.050 56 S CA 0.193 58.322 58.200 -0.120 0.000 0.927 56 S CB 0.362 63.427 63.200 -0.226 0.000 0.859 56 S HN 0.990 nan 8.310 nan 0.000 0.494 57 G N 1.741 110.522 108.800 -0.031 0.000 2.246 57 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 57 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 57 G C -0.339 174.568 174.900 0.012 0.000 1.055 57 G CA 0.178 45.274 45.100 -0.007 0.000 0.851 57 G HN 0.555 nan 8.290 nan 0.000 0.500 58 Q N -0.454 119.359 119.800 0.021 0.000 2.342 58 Q HA 0.361 4.701 4.340 -0.000 0.000 0.267 58 Q C 0.370 176.404 176.000 0.057 0.000 1.038 58 Q CA -0.862 54.977 55.803 0.060 0.000 0.832 58 Q CB 1.815 30.627 28.738 0.124 0.000 1.323 58 Q HN 0.458 nan 8.270 nan 0.000 0.448 59 K N 3.519 123.951 120.400 0.054 0.000 2.524 59 K HA 0.054 4.374 4.320 -0.000 0.000 0.279 59 K C -2.119 174.512 176.600 0.052 0.000 0.993 59 K CA -0.780 55.533 56.287 0.042 0.000 1.030 59 K CB 0.304 32.823 32.500 0.032 0.000 0.891 59 K HN 0.258 nan 8.250 nan 0.000 0.488 60 P HA 0.101 nan 4.420 nan 0.000 0.278 60 P C -0.651 176.678 177.300 0.048 0.000 1.238 60 P CA -0.585 62.545 63.100 0.050 0.000 0.794 60 P CB 0.565 32.288 31.700 0.038 0.000 0.955 61 c N -1.030 117.606 118.600 0.060 0.000 3.173 61 c HA 0.879 5.449 4.570 -0.000 0.000 0.310 61 c C 0.953 175.101 174.090 0.098 0.000 1.306 61 c CA 0.296 56.663 56.329 0.063 0.000 1.426 61 c CB 0.914 43.446 42.510 0.037 0.000 1.800 61 c HN 0.927 nan 8.230 nan 0.000 0.470 62 G N 1.356 110.227 108.800 0.119 0.000 2.614 62 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.303 62 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.303 62 G C 0.148 175.089 174.900 0.069 0.000 1.270 62 G CA 0.459 45.637 45.100 0.130 0.000 0.988 62 G HN 2.390 nan 8.290 nan 0.000 0.551 63 S N 1.015 116.746 115.700 0.051 0.000 2.466 63 S HA 0.539 5.009 4.470 -0.000 0.000 0.313 63 S C 1.177 175.803 174.600 0.043 0.000 1.078 63 S CA 0.939 59.156 58.200 0.028 0.000 1.115 63 S CB -0.197 63.002 63.200 -0.002 0.000 1.006 63 S HN 2.646 nan 8.310 nan 0.000 0.487 64 G N 3.571 112.398 108.800 0.045 0.000 2.249 64 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.273 64 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.273 64 G C 0.391 175.334 174.900 0.071 0.000 1.036 64 G CA 0.048 45.177 45.100 0.047 0.000 0.824 64 G HN 1.156 nan 8.290 nan 0.000 0.504 65 G N -1.133 107.722 108.800 0.092 0.000 2.489 65 G HA2 0.766 4.726 3.960 -0.000 0.000 0.327 65 G HA3 0.766 4.726 3.960 -0.000 0.000 0.327 65 G C -0.352 174.622 174.900 0.124 0.000 1.189 65 G CA -1.001 44.174 45.100 0.125 0.000 0.962 65 G HN 0.360 nan 8.290 nan 0.000 0.486 66 R N -0.300 120.307 120.500 0.178 0.000 2.670 66 R HA 0.347 4.687 4.340 -0.000 0.000 0.289 66 R C -1.054 175.358 176.300 0.187 0.000 0.965 66 R CA -0.722 55.498 56.100 0.200 0.000 0.899 66 R CB 1.296 31.760 30.300 0.273 0.000 1.173 66 R HN 0.436 nan 8.270 nan 0.000 0.456 67 c N 2.743 121.413 118.600 0.117 0.000 2.667 67 c HA 0.176 4.746 4.570 -0.000 0.000 0.385 67 c C 1.876 175.994 174.090 0.046 0.000 1.299 67 c CA 0.167 56.512 56.329 0.027 0.000 1.554 67 c CB -1.261 41.260 42.510 0.017 0.000 2.275 67 c HN 0.869 nan 8.230 nan 0.000 0.588 68 A N 3.970 126.670 122.820 -0.200 0.000 1.844 68 A HA 0.528 4.848 4.320 -0.000 0.000 0.212 68 A C 1.190 178.604 177.584 -0.283 0.000 1.221 68 A CA 1.200 52.889 52.037 -0.581 0.000 0.607 68 A CB -0.363 17.769 19.000 -1.446 0.000 0.878 68 A HN 0.879 nan 8.150 nan 0.000 0.451 69 A N -1.496 121.165 122.820 -0.264 0.000 2.344 69 A HA 0.700 5.020 4.320 -0.000 0.000 0.307 69 A C 0.346 177.861 177.584 -0.114 0.000 1.151 69 A CA -0.133 51.809 52.037 -0.158 0.000 0.842 69 A CB 0.307 19.201 19.000 -0.177 0.000 1.350 69 A HN 1.489 nan 8.150 nan 0.000 0.459 70 A N -0.370 122.402 122.820 -0.080 0.000 2.513 70 A HA 0.454 4.774 4.320 -0.000 0.000 0.274 70 A C 1.513 179.051 177.584 -0.078 0.000 1.115 70 A CA 0.968 52.968 52.037 -0.063 0.000 0.792 70 A CB -1.500 17.473 19.000 -0.046 0.000 1.053 70 A HN 2.724 nan 8.150 nan 0.000 0.515 71 G N 1.831 110.584 108.800 -0.078 0.000 2.205 71 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.261 71 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.261 71 G C 0.109 174.931 174.900 -0.129 0.000 0.980 71 G CA 0.432 45.481 45.100 -0.086 0.000 0.632 71 G HN 0.849 nan 8.290 nan 0.000 0.533 72 I N 0.438 120.911 120.570 -0.162 0.000 2.441 72 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 72 I C 0.265 176.211 176.117 -0.285 0.000 0.994 72 I CA -1.021 60.141 61.300 -0.231 0.000 1.144 72 I CB 2.002 39.870 38.000 -0.220 0.000 1.314 72 I HN 0.181 nan 8.210 nan 0.000 0.445 73 c N 6.487 124.830 118.600 -0.429 0.000 2.322 73 c HA 0.736 5.306 4.570 -0.000 0.000 0.324 73 c C 0.025 173.938 174.090 -0.296 0.000 1.284 73 c CA -0.278 55.818 56.329 -0.388 0.000 1.606 73 c CB -0.517 41.689 42.510 -0.507 0.000 2.251 73 c HN 0.925 nan 8.230 nan 0.000 0.502 74 c N 3.676 122.180 118.600 -0.161 0.000 2.719 74 c HA 0.988 5.558 4.570 -0.000 0.000 0.327 74 c C 0.095 174.257 174.090 0.121 0.000 1.238 74 c CA -0.275 56.019 56.329 -0.059 0.000 1.727 74 c CB 1.642 44.002 42.510 -0.249 0.000 2.256 74 c HN 1.049 nan 8.230 nan 0.000 0.489 75 S N 0.189 115.975 115.700 0.143 0.000 2.596 75 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 75 S C -2.589 172.095 174.600 0.140 0.000 1.155 75 S CA -0.802 57.492 58.200 0.156 0.000 0.827 75 S CB 1.628 64.897 63.200 0.115 0.000 1.130 75 S HN 0.531 nan 8.310 nan 0.000 0.467 76 P HA -0.019 nan 4.420 nan 0.000 0.229 76 P C -0.076 177.267 177.300 0.071 0.000 1.150 76 P CA 1.065 64.223 63.100 0.096 0.000 0.765 76 P CB -0.102 31.637 31.700 0.064 0.000 0.783 77 D N -0.877 119.561 120.400 0.063 0.000 2.389 77 D HA 0.247 4.887 4.640 -0.000 0.000 0.206 77 D C 1.369 177.697 176.300 0.045 0.000 1.055 77 D CA 0.583 54.610 54.000 0.045 0.000 0.856 77 D CB 1.135 41.954 40.800 0.032 0.000 0.957 77 D HN 0.223 nan 8.370 nan 0.000 0.509 78 G N -0.583 108.252 108.800 0.059 0.000 2.313 78 G HA2 0.328 4.288 3.960 -0.000 0.000 0.296 78 G HA3 0.328 4.288 3.960 -0.000 0.000 0.296 78 G C -1.705 173.235 174.900 0.067 0.000 1.356 78 G CA -0.677 44.455 45.100 0.053 0.000 0.833 78 G HN 0.140 nan 8.290 nan 0.000 0.552 79 c N 1.054 119.684 118.600 0.050 0.000 2.626 79 c HA 0.974 5.544 4.570 -0.000 0.000 0.310 79 c C -0.280 173.859 174.090 0.081 0.000 1.191 79 c CA -0.786 55.556 56.329 0.022 0.000 1.517 79 c CB 1.121 43.578 42.510 -0.088 0.000 2.102 79 c HN 1.081 nan 8.230 nan 0.000 0.479 80 H N -0.435 118.602 119.070 -0.054 0.000 2.941 80 H HA 0.571 5.127 4.556 -0.000 0.000 0.344 80 H C -1.259 174.039 175.328 -0.050 0.000 1.235 80 H CA -0.657 55.364 56.048 -0.044 0.000 1.149 80 H CB 0.735 30.480 29.762 -0.029 0.000 1.885 80 H HN 0.499 nan 8.280 nan 0.000 0.558 81 E N 1.067 121.257 120.200 -0.017 0.000 2.259 81 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 81 E C -0.796 175.756 176.600 -0.080 0.000 1.027 81 E CA -0.118 56.231 56.400 -0.086 0.000 0.838 81 E CB 1.304 30.989 29.700 -0.026 0.000 1.066 81 E HN 0.511 nan 8.360 nan 0.000 0.401 82 D N 3.755 124.068 120.400 -0.145 0.000 2.616 82 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 82 D C -1.994 174.265 176.300 -0.068 0.000 1.354 82 D CA -1.733 52.215 54.000 -0.086 0.000 0.970 82 D CB 1.907 42.619 40.800 -0.147 0.000 1.369 82 D HN 0.039 nan 8.370 nan 0.000 0.585 83 P HA -0.115 nan 4.420 nan 0.000 0.220 83 P C 1.185 178.470 177.300 -0.025 0.000 1.148 83 P CA 0.570 63.653 63.100 -0.028 0.000 0.803 83 P CB 0.276 31.968 31.700 -0.014 0.000 0.782 84 A N -0.539 122.271 122.820 -0.018 0.000 2.093 84 A HA -0.158 4.162 4.320 -0.000 0.000 0.222 84 A C 1.357 178.931 177.584 -0.017 0.000 1.162 84 A CA 1.004 53.035 52.037 -0.010 0.000 0.655 84 A CB -1.493 17.507 19.000 0.001 0.000 0.805 84 A HN 0.309 nan 8.150 nan 0.000 0.461 85 c N 0.626 119.204 118.600 -0.036 0.000 2.350 85 c HA 0.717 5.287 4.570 -0.000 0.000 0.348 85 c C 0.014 174.084 174.090 -0.034 0.000 1.260 85 c CA -0.843 55.462 56.329 -0.039 0.000 1.966 85 c CB 0.190 42.657 42.510 -0.073 0.000 2.380 85 c HN 0.591 nan 8.230 nan 0.000 0.535 86 D N 0.000 120.387 120.400 -0.022 0.000 6.856 86 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 86 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 86 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683