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 2xcm_1_E DATA FIRST_RESID 148 DATA SEQUENCE AAVIDINQPQ VCKNKGCGQT FKERDNHETA CSHHPGPAVF HDRLRGWKCC DATA SEQUENCE DVHVKEFDEF MEIPPCTKGW HSSS 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 148 A HA 0.000 nan 4.320 nan 0.000 0.000 148 A C 0.000 177.577 177.584 -0.012 0.000 0.000 148 A CA 0.000 52.028 52.037 -0.016 0.000 0.000 148 A CB 0.000 18.987 19.000 -0.021 0.000 0.000 149 A N 0.294 123.109 122.820 -0.009 0.000 2.257 149 A HA 0.696 5.016 4.320 -0.000 0.000 0.289 149 A C 0.436 178.015 177.584 -0.009 0.000 1.095 149 A CA -0.052 51.980 52.037 -0.008 0.000 0.836 149 A CB -0.006 18.991 19.000 -0.006 0.000 1.111 149 A HN 1.894 nan 8.150 nan 0.000 0.497 150 V N 1.817 121.726 119.914 -0.008 0.000 2.788 150 V HA 0.142 4.262 4.120 -0.000 0.000 0.307 150 V C 0.600 176.689 176.094 -0.008 0.000 1.069 150 V CA 0.334 62.629 62.300 -0.007 0.000 1.173 150 V CB -0.388 31.431 31.823 -0.006 0.000 0.925 150 V HN 0.719 nan 8.190 nan 0.000 0.492 151 I N 0.632 121.198 120.570 -0.007 0.000 3.108 151 I HA 0.690 4.860 4.170 -0.000 0.000 0.312 151 I C -0.954 175.158 176.117 -0.009 0.000 1.095 151 I CA -0.896 60.398 61.300 -0.009 0.000 1.000 151 I CB 2.240 40.237 38.000 -0.006 0.000 1.229 151 I HN 0.565 nan 8.210 nan 0.000 0.454 152 D N 3.023 123.413 120.400 -0.016 0.000 2.453 152 D HA 0.352 4.992 4.640 -0.000 0.000 0.238 152 D C 1.153 177.442 176.300 -0.018 0.000 1.088 152 D CA -0.653 53.337 54.000 -0.016 0.000 0.854 152 D CB 0.765 41.551 40.800 -0.023 0.000 1.076 152 D HN 0.609 nan 8.370 nan 0.000 0.533 153 I N 0.922 121.493 120.570 0.001 0.000 2.850 153 I HA -0.066 4.104 4.170 -0.000 0.000 0.266 153 I C 0.647 176.766 176.117 0.003 0.000 1.257 153 I CA 0.582 61.892 61.300 0.016 0.000 1.465 153 I CB -0.095 37.932 38.000 0.045 0.000 1.091 153 I HN 0.074 nan 8.210 nan 0.000 0.467 154 N N 1.193 119.886 118.700 -0.011 0.000 2.336 154 N HA -0.011 4.729 4.740 -0.000 0.000 0.189 154 N C 0.441 175.923 175.510 -0.047 0.000 1.113 154 N CA 0.252 53.290 53.050 -0.019 0.000 0.858 154 N CB 0.169 38.650 38.487 -0.011 0.000 0.970 154 N HN 0.612 nan 8.380 nan 0.000 0.471 155 Q N 2.149 121.907 119.800 -0.069 0.000 2.279 155 Q HA 0.244 4.584 4.340 -0.000 0.000 0.256 155 Q C -2.580 173.321 176.000 -0.165 0.000 0.937 155 Q CA -1.752 53.994 55.803 -0.095 0.000 0.933 155 Q CB 1.136 29.824 28.738 -0.083 0.000 1.189 155 Q HN -0.058 nan 8.270 nan 0.000 0.417 156 P HA 0.009 nan 4.420 nan 0.000 0.268 156 P C -1.074 176.058 177.300 -0.279 0.000 1.204 156 P CA 0.258 63.228 63.100 -0.216 0.000 0.768 156 P CB 0.748 32.371 31.700 -0.129 0.000 0.842 157 Q N 0.888 120.408 119.800 -0.466 0.000 2.484 157 Q HA 0.488 4.828 4.340 -0.000 0.000 0.285 157 Q C -1.024 174.831 176.000 -0.243 0.000 1.097 157 Q CA -1.015 54.542 55.803 -0.410 0.000 0.802 157 Q CB 2.155 30.520 28.738 -0.623 0.000 1.444 157 Q HN 0.097 nan 8.270 nan 0.000 0.429 158 V N 0.912 120.798 119.914 -0.047 0.000 2.407 158 V HA 0.176 4.296 4.120 -0.000 0.000 0.278 158 V C 0.219 176.447 176.094 0.224 0.000 1.037 158 V CA -0.790 61.558 62.300 0.080 0.000 0.900 158 V CB 1.412 33.264 31.823 0.048 0.000 0.983 158 V HN 0.878 nan 8.190 nan 0.000 0.459 159 C N 5.821 125.310 119.300 0.315 0.000 2.632 159 C HA 0.280 4.740 4.460 -0.000 0.000 0.415 159 C C 1.433 176.497 174.990 0.123 0.000 1.332 159 C CA -0.258 58.909 59.018 0.249 0.000 1.874 159 C CB -0.398 27.390 27.740 0.080 0.000 2.596 159 C HN 1.014 nan 8.230 nan 0.000 0.590 160 K N 3.079 123.536 120.400 0.095 0.000 2.372 160 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 160 K C 0.233 176.862 176.600 0.049 0.000 1.022 160 K CA -0.069 56.261 56.287 0.073 0.000 1.125 160 K CB -0.068 32.478 32.500 0.076 0.000 0.855 160 K HN 0.636 nan 8.250 nan 0.000 0.524 161 N N 2.297 120.995 118.700 -0.004 0.000 2.492 161 N HA -0.006 4.734 4.740 -0.000 0.000 0.260 161 N C -0.505 175.034 175.510 0.048 0.000 1.215 161 N CA 0.317 53.347 53.050 -0.033 0.000 0.923 161 N CB 0.565 38.875 38.487 -0.294 0.000 1.092 161 N HN -0.000 nan 8.380 nan 0.000 0.448 162 K N 0.745 121.204 120.400 0.098 0.000 2.436 162 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 162 K C 1.023 177.635 176.600 0.020 0.000 1.044 162 K CA 0.469 56.808 56.287 0.087 0.000 1.028 162 K CB 0.167 32.729 32.500 0.104 0.000 0.919 162 K HN 0.806 nan 8.250 nan 0.000 0.474 163 G N 1.636 110.453 108.800 0.028 0.000 2.175 163 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.244 163 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.244 163 G C 0.719 175.614 174.900 -0.008 0.000 0.982 163 G CA 0.125 45.215 45.100 -0.016 0.000 0.641 163 G HN 0.702 nan 8.290 nan 0.000 0.527 164 C N -0.646 118.667 119.300 0.021 0.000 3.434 164 C HA 0.614 5.074 4.460 -0.000 0.000 0.227 164 C C 2.788 177.802 174.990 0.039 0.000 2.110 164 C CA 2.369 61.405 59.018 0.029 0.000 1.357 164 C CB -0.396 27.366 27.740 0.037 0.000 1.454 164 C HN 2.328 nan 8.230 nan 0.000 0.755 165 G N 1.464 110.295 108.800 0.050 0.000 2.180 165 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.263 165 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.263 165 G C -0.019 174.914 174.900 0.054 0.000 0.989 165 G CA 0.814 45.949 45.100 0.058 0.000 0.692 165 G HN 0.823 nan 8.290 nan 0.000 0.526 166 Q N 0.071 119.899 119.800 0.047 0.000 2.354 166 Q HA 0.466 4.806 4.340 -0.000 0.000 0.244 166 Q C 0.223 176.263 176.000 0.067 0.000 0.969 166 Q CA 0.139 55.959 55.803 0.029 0.000 0.885 166 Q CB 0.711 29.443 28.738 -0.009 0.000 1.241 166 Q HN 0.209 nan 8.270 nan 0.000 0.461 167 T N 3.097 117.674 114.554 0.039 0.000 2.794 167 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 167 T C -0.634 174.090 174.700 0.040 0.000 0.949 167 T CA -0.132 61.983 62.100 0.024 0.000 1.101 167 T CB -0.129 68.728 68.868 -0.020 0.000 0.905 167 T HN 0.409 nan 8.240 nan 0.000 0.516 168 F N 0.556 120.404 119.950 -0.170 0.000 2.643 168 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 168 F C 0.401 176.148 175.800 -0.089 0.000 1.096 168 F CA -1.236 56.646 58.000 -0.198 0.000 0.953 168 F CB 1.722 40.459 39.000 -0.439 0.000 1.345 168 F HN 0.263 nan 8.300 nan 0.000 0.468 169 K N -0.282 120.096 120.400 -0.037 0.000 2.313 169 K HA 0.140 4.460 4.320 -0.000 0.000 0.197 169 K C 0.326 176.930 176.600 0.008 0.000 1.061 169 K CA 1.054 57.277 56.287 -0.106 0.000 0.980 169 K CB 0.267 32.757 32.500 -0.017 0.000 0.888 169 K HN 0.864 nan 8.250 nan 0.000 0.502 170 E N -0.625 119.761 120.200 0.311 0.000 4.062 170 E HA -0.257 4.093 4.350 -0.000 0.000 0.145 170 E C 1.249 177.997 176.600 0.247 0.000 0.843 170 E CA 1.594 58.207 56.400 0.356 0.000 2.798 170 E CB -1.135 28.685 29.700 0.200 0.000 1.449 170 E HN 0.234 nan 8.360 nan 0.000 0.669 171 R N 0.839 121.430 120.500 0.153 0.000 2.159 171 R HA -0.118 4.221 4.340 -0.000 0.000 0.237 171 R C 0.587 176.980 176.300 0.154 0.000 1.131 171 R CA 2.124 58.300 56.100 0.127 0.000 0.982 171 R CB -0.153 30.194 30.300 0.077 0.000 0.868 171 R HN 0.193 nan 8.270 nan 0.000 0.453 172 D N -0.144 120.369 120.400 0.188 0.000 2.369 172 D HA 0.017 4.657 4.640 -0.000 0.000 0.211 172 D C -0.186 176.282 176.300 0.280 0.000 1.077 172 D CA 0.005 54.127 54.000 0.203 0.000 0.842 172 D CB -0.084 40.818 40.800 0.170 0.000 0.947 172 D HN 0.354 nan 8.370 nan 0.000 0.509 173 N N 1.128 120.022 118.700 0.323 0.000 2.482 173 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 173 N C -0.217 175.405 175.510 0.186 0.000 1.236 173 N CA -0.018 53.209 53.050 0.295 0.000 0.938 173 N CB 0.572 39.331 38.487 0.454 0.000 1.128 173 N HN 0.166 nan 8.380 nan 0.000 0.448 174 H N -0.788 118.121 119.070 -0.269 0.000 2.887 174 H HA 0.026 4.582 4.556 -0.000 0.000 0.290 174 H C -0.252 174.167 175.328 -1.515 0.000 1.429 174 H CA -0.608 54.923 56.048 -0.862 0.000 1.137 174 H CB 0.406 29.915 29.762 -0.422 0.000 1.824 174 H HN 0.696 nan 8.280 nan 0.000 0.520 175 E N 0.167 119.469 120.200 -1.497 0.000 2.338 175 E HA -0.080 4.270 4.350 -0.000 0.000 0.197 175 E C 0.536 176.697 176.600 -0.731 0.000 1.007 175 E CA 1.628 57.130 56.400 -1.495 0.000 0.849 175 E CB -0.105 29.222 29.700 -0.622 0.000 0.774 175 E HN 0.613 nan 8.360 nan 0.000 0.506 176 T N -3.172 111.108 114.554 -0.456 0.000 3.252 176 T HA 0.620 4.970 4.350 -0.000 0.000 0.286 176 T C 1.338 175.756 174.700 -0.470 0.000 1.013 176 T CA -0.002 61.904 62.100 -0.323 0.000 0.914 176 T CB 1.079 69.877 68.868 -0.116 0.000 1.131 176 T HN 0.217 nan 8.240 nan 0.000 0.529 177 A N 0.460 122.678 122.820 -1.003 0.000 1.969 177 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 177 A C 1.440 178.576 177.584 -0.746 0.000 1.169 177 A CA 0.466 51.902 52.037 -1.002 0.000 0.635 177 A CB -0.742 17.549 19.000 -1.182 0.000 0.810 177 A HN 0.721 nan 8.150 nan 0.000 0.445 178 C N 1.959 120.768 119.300 -0.818 0.000 2.281 178 C HA 0.636 5.096 4.460 -0.000 0.000 0.323 178 C C 0.402 175.297 174.990 -0.158 0.000 1.270 178 C CA -0.498 58.141 59.018 -0.632 0.000 1.559 178 C CB -0.293 26.945 27.740 -0.836 0.000 2.239 178 C HN 0.493 nan 8.230 nan 0.000 0.488 179 S N 4.914 120.563 115.700 -0.085 0.000 2.438 179 S HA 0.752 5.222 4.470 -0.000 0.000 0.293 179 S C -0.652 173.931 174.600 -0.027 0.000 1.141 179 S CA -0.428 57.733 58.200 -0.066 0.000 1.080 179 S CB 0.445 63.569 63.200 -0.125 0.000 0.978 179 S HN 1.078 nan 8.310 nan 0.000 0.479 180 H N -1.457 117.446 119.070 -0.278 0.000 3.003 180 H HA 0.471 5.027 4.556 -0.000 0.000 0.327 180 H C -1.514 173.566 175.328 -0.413 0.000 1.353 180 H CA -1.114 54.756 56.048 -0.298 0.000 1.142 180 H CB 0.581 30.234 29.762 -0.181 0.000 1.864 180 H HN 0.591 nan 8.280 nan 0.000 0.529 181 H N 1.590 120.387 119.070 -0.455 0.000 2.652 181 H HA 0.115 4.671 4.556 -0.000 0.000 0.298 181 H C -1.843 173.309 175.328 -0.294 0.000 1.076 181 H CA -1.986 53.701 56.048 -0.601 0.000 1.360 181 H CB 1.438 30.469 29.762 -1.218 0.000 1.421 181 H HN 0.559 nan 8.280 nan 0.000 0.464 182 P HA -0.075 nan 4.420 nan 0.000 0.220 182 P C 0.791 178.181 177.300 0.149 0.000 1.148 182 P CA 1.267 64.415 63.100 0.080 0.000 0.803 182 P CB 0.533 32.250 31.700 0.029 0.000 0.782 183 G N -0.602 108.311 108.800 0.187 0.000 2.741 183 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.222 183 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.222 183 G C -2.750 172.286 174.900 0.226 0.000 1.364 183 G CA -0.530 44.790 45.100 0.366 0.000 0.866 183 G HN 0.069 nan 8.290 nan 0.000 0.555 184 P HA 0.564 nan 4.420 nan 0.000 0.276 184 P C 0.290 177.645 177.300 0.092 0.000 1.252 184 P CA 0.387 63.594 63.100 0.178 0.000 0.802 184 P CB 0.617 32.359 31.700 0.070 0.000 1.035 185 A N 1.140 123.856 122.820 -0.174 0.000 2.483 185 A HA 0.372 4.692 4.320 -0.000 0.000 0.238 185 A C -0.186 176.962 177.584 -0.725 0.000 1.070 185 A CA 0.081 51.612 52.037 -0.843 0.000 0.770 185 A CB -0.285 18.129 19.000 -0.976 0.000 1.008 185 A HN 0.362 nan 8.150 nan 0.000 0.497 186 V N 2.025 121.341 119.914 -0.998 0.000 2.577 186 V HA 0.509 4.629 4.120 -0.000 0.000 0.303 186 V C -1.374 174.148 176.094 -0.954 0.000 1.042 186 V CA -0.163 61.742 62.300 -0.657 0.000 0.872 186 V CB 1.304 32.986 31.823 -0.235 0.000 0.998 186 V HN 0.681 nan 8.190 nan 0.000 0.423 187 F N 4.136 123.991 119.950 -0.159 0.000 2.513 187 F HA 0.576 5.103 4.527 -0.000 0.000 0.358 187 F C -0.083 175.713 175.800 -0.006 0.000 1.118 187 F CA -0.356 57.558 58.000 -0.144 0.000 1.037 187 F CB 0.948 39.852 39.000 -0.160 0.000 1.276 187 F HN 0.538 nan 8.300 nan 0.000 0.446 188 H N 2.939 122.012 119.070 0.005 0.000 3.042 188 H HA 0.184 4.740 4.556 -0.000 0.000 0.345 188 H C -0.615 174.691 175.328 -0.037 0.000 1.052 188 H CA -0.486 55.546 56.048 -0.027 0.000 1.311 188 H CB 1.729 31.445 29.762 -0.077 0.000 1.810 188 H HN 0.566 nan 8.280 nan 0.000 0.505 189 D N 4.083 124.125 120.400 -0.597 0.000 2.708 189 D HA -0.215 4.425 4.640 -0.000 0.000 0.236 189 D C 0.412 176.607 176.300 -0.174 0.000 1.146 189 D CA 1.614 55.357 54.000 -0.429 0.000 0.662 189 D CB -0.642 39.853 40.800 -0.509 0.000 1.059 189 D HN 0.899 nan 8.370 nan 0.000 0.428 190 R N -3.617 116.824 120.500 -0.099 0.000 3.954 190 R HA -0.239 4.101 4.340 -0.000 0.000 0.422 190 R C -0.286 176.016 176.300 0.003 0.000 1.091 190 R CA 0.896 56.978 56.100 -0.030 0.000 1.168 190 R CB -1.334 28.947 30.300 -0.032 0.000 1.752 190 R HN 0.206 nan 8.270 nan 0.000 0.547 191 L N 1.103 122.324 121.223 -0.004 0.000 2.322 191 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 191 L C 0.241 177.115 176.870 0.007 0.000 1.036 191 L CA -0.253 54.599 54.840 0.021 0.000 0.807 191 L CB 1.550 43.618 42.059 0.015 0.000 1.226 191 L HN -0.057 nan 8.230 nan 0.000 0.433 192 R N 1.244 121.724 120.500 -0.033 0.000 2.445 192 R HA 0.855 5.195 4.340 -0.000 0.000 0.308 192 R C 0.012 176.141 176.300 -0.285 0.000 0.961 192 R CA -0.418 55.505 56.100 -0.294 0.000 0.862 192 R CB 1.840 31.925 30.300 -0.358 0.000 1.144 192 R HN 0.834 nan 8.270 nan 0.000 0.447 193 G N 0.871 109.327 108.800 -0.575 0.000 2.490 193 G HA2 0.440 4.400 3.960 -0.000 0.000 0.308 193 G HA3 0.440 4.400 3.960 -0.000 0.000 0.308 193 G C -1.961 172.576 174.900 -0.604 0.000 1.286 193 G CA -0.804 44.095 45.100 -0.335 0.000 0.825 193 G HN 0.391 nan 8.290 nan 0.000 0.479 194 W N 0.433 121.544 121.300 -0.315 0.000 2.683 194 W HA 0.600 5.260 4.660 -0.000 0.000 0.329 194 W C 1.034 177.426 176.519 -0.211 0.000 1.037 194 W CA -0.753 56.436 57.345 -0.259 0.000 1.232 194 W CB 2.688 31.922 29.460 -0.376 0.000 1.390 194 W HN 0.649 nan 8.180 nan 0.000 0.465 195 K N 1.486 121.967 120.400 0.134 0.000 2.217 195 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 195 K C 1.684 178.349 176.600 0.109 0.000 1.051 195 K CA 1.893 58.250 56.287 0.116 0.000 0.952 195 K CB -0.081 32.471 32.500 0.086 0.000 0.736 195 K HN 0.729 nan 8.250 nan 0.000 0.453 196 C N 0.063 119.447 119.300 0.140 0.000 2.436 196 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 196 C C 2.689 177.709 174.990 0.050 0.000 1.241 196 C CA 0.506 59.574 59.018 0.083 0.000 1.721 196 C CB -1.645 26.134 27.740 0.066 0.000 2.043 196 C HN 0.674 nan 8.230 nan 0.000 0.472 197 C N -0.795 118.545 119.300 0.068 0.000 2.791 197 C HA 0.414 4.874 4.460 -0.000 0.000 0.270 197 C C 0.854 175.851 174.990 0.012 0.000 1.257 197 C CA 0.206 59.241 59.018 0.028 0.000 1.699 197 C CB -1.666 26.093 27.740 0.031 0.000 1.904 197 C HN 0.665 nan 8.230 nan 0.000 0.603 198 D N 0.748 121.145 120.400 -0.005 0.000 2.723 198 D HA -0.164 4.476 4.640 -0.000 0.000 0.236 198 D C -0.071 176.130 176.300 -0.165 0.000 1.138 198 D CA 1.062 55.051 54.000 -0.019 0.000 0.676 198 D CB -1.120 39.740 40.800 0.099 0.000 1.069 198 D HN 0.885 nan 8.370 nan 0.000 0.430 199 V N -0.851 118.875 119.914 -0.315 0.000 2.398 199 V HA 0.833 4.953 4.120 -0.000 0.000 0.286 199 V C -0.148 175.656 176.094 -0.484 0.000 1.026 199 V CA -0.500 61.663 62.300 -0.227 0.000 0.868 199 V CB 1.816 33.622 31.823 -0.029 0.000 0.982 199 V HN 0.243 nan 8.190 nan 0.000 0.443 200 H N 2.237 121.337 119.070 0.049 0.000 2.771 200 H HA 0.725 5.281 4.556 -0.000 0.000 0.361 200 H C 0.104 175.450 175.328 0.031 0.000 1.108 200 H CA -0.417 55.640 56.048 0.015 0.000 1.201 200 H CB 2.378 32.134 29.762 -0.010 0.000 1.681 200 H HN 0.405 nan 8.280 nan 0.000 0.534 201 V N 1.795 121.789 119.914 0.134 0.000 3.137 201 V HA 0.170 4.290 4.120 -0.000 0.000 0.236 201 V C 1.177 177.325 176.094 0.089 0.000 1.260 201 V CA 1.181 63.543 62.300 0.104 0.000 1.244 201 V CB 0.194 32.086 31.823 0.114 0.000 1.016 201 V HN 0.917 nan 8.190 nan 0.000 0.477 202 K N -1.425 119.026 120.400 0.084 0.000 2.770 202 K HA -0.095 4.225 4.320 -0.000 0.000 0.442 202 K C -0.147 176.508 176.600 0.092 0.000 0.349 202 K CA 0.723 57.054 56.287 0.074 0.000 1.961 202 K CB -0.627 31.911 32.500 0.063 0.000 0.522 202 K HN 0.325 nan 8.250 nan 0.000 0.370 203 E N 0.421 120.689 120.200 0.113 0.000 2.191 203 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 203 E C 0.098 176.829 176.600 0.218 0.000 0.948 203 E CA -0.299 56.191 56.400 0.151 0.000 0.802 203 E CB 0.998 30.776 29.700 0.130 0.000 1.137 203 E HN 0.161 nan 8.360 nan 0.000 0.397 204 F N 2.291 122.315 119.950 0.123 0.000 2.134 204 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 204 F C 1.491 177.455 175.800 0.273 0.000 1.097 204 F CA 1.735 59.852 58.000 0.195 0.000 1.264 204 F CB 0.429 39.492 39.000 0.106 0.000 1.001 204 F HN 0.401 nan 8.300 nan 0.000 0.479 205 D N 0.036 120.676 120.400 0.400 0.000 2.144 205 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 205 D C 2.130 178.528 176.300 0.163 0.000 0.978 205 D CA 1.240 55.407 54.000 0.279 0.000 0.833 205 D CB -0.369 40.552 40.800 0.202 0.000 0.961 205 D HN 0.469 nan 8.370 nan 0.000 0.470 206 E N -0.415 119.875 120.200 0.149 0.000 2.077 206 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 206 E C 1.989 178.646 176.600 0.095 0.000 0.989 206 E CA 0.613 57.077 56.400 0.107 0.000 0.800 206 E CB -0.188 29.578 29.700 0.110 0.000 0.746 206 E HN 0.262 nan 8.360 nan 0.000 0.452 207 F N 0.912 120.835 119.950 -0.044 0.000 2.126 207 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 207 F C 1.920 177.700 175.800 -0.034 0.000 1.096 207 F CA 1.303 59.233 58.000 -0.118 0.000 1.255 207 F CB -0.175 38.631 39.000 -0.323 0.000 0.997 207 F HN 0.033 nan 8.300 nan 0.000 0.479 208 M N 0.524 119.896 119.600 -0.380 0.000 2.446 208 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 208 M C 1.322 177.529 176.300 -0.153 0.000 1.066 208 M CA 1.247 56.342 55.300 -0.341 0.000 1.087 208 M CB -1.048 31.538 32.600 -0.023 0.000 1.406 208 M HN 0.330 nan 8.290 nan 0.000 0.459 209 E N 0.032 120.185 120.200 -0.078 0.000 2.481 209 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 209 E C 0.388 176.987 176.600 -0.002 0.000 1.027 209 E CA -0.080 56.308 56.400 -0.019 0.000 0.900 209 E CB 0.523 30.229 29.700 0.011 0.000 0.993 209 E HN 0.454 nan 8.360 nan 0.000 0.482 210 I N 4.148 124.722 120.570 0.006 0.000 2.581 210 I HA 0.012 4.182 4.170 -0.000 0.000 0.285 210 I C -2.150 174.034 176.117 0.113 0.000 1.129 210 I CA -1.541 59.807 61.300 0.079 0.000 1.397 210 I CB -0.010 38.088 38.000 0.164 0.000 1.399 210 I HN -0.266 nan 8.210 nan 0.000 0.537 211 P HA 0.173 nan 4.420 nan 0.000 0.271 211 P C -2.413 174.671 177.300 -0.360 0.000 1.218 211 P CA -1.209 61.827 63.100 -0.106 0.000 0.780 211 P CB -0.128 31.512 31.700 -0.100 0.000 0.901 212 P HA -0.124 nan 4.420 nan 0.000 0.263 212 P C 0.652 177.531 177.300 -0.701 0.000 1.168 212 P CA 0.436 62.951 63.100 -0.975 0.000 0.759 212 P CB 0.094 31.493 31.700 -0.502 0.000 0.782 213 C N 0.270 119.116 119.300 -0.756 0.000 3.230 213 C HA 0.307 4.767 4.460 -0.000 0.000 0.300 213 C C 0.440 175.229 174.990 -0.336 0.000 1.292 213 C CA 0.104 58.877 59.018 -0.408 0.000 1.707 213 C CB -0.854 26.720 27.740 -0.276 0.000 2.181 213 C HN 0.442 nan 8.230 nan 0.000 0.655 214 T N 1.603 115.892 114.554 -0.442 0.000 2.893 214 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 214 T C -1.143 173.362 174.700 -0.325 0.000 1.027 214 T CA -0.220 61.648 62.100 -0.388 0.000 0.988 214 T CB 1.691 70.256 68.868 -0.505 0.000 1.043 214 T HN 0.258 nan 8.240 nan 0.000 0.461 215 K N 1.625 121.912 120.400 -0.188 0.000 2.265 215 K HA 0.687 5.007 4.320 -0.000 0.000 0.267 215 K C 0.192 176.737 176.600 -0.092 0.000 0.994 215 K CA -0.593 55.614 56.287 -0.133 0.000 0.860 215 K CB 1.676 34.091 32.500 -0.141 0.000 1.099 215 K HN 0.771 nan 8.250 nan 0.000 0.448 216 G N 1.853 110.618 108.800 -0.059 0.000 2.947 216 G HA2 0.363 4.323 3.960 -0.000 0.000 0.293 216 G HA3 0.363 4.323 3.960 -0.000 0.000 0.293 216 G C -1.670 173.029 174.900 -0.336 0.000 1.243 216 G CA -0.885 44.170 45.100 -0.075 0.000 0.802 216 G HN 0.451 nan 8.290 nan 0.000 0.560 217 W N 1.365 122.502 121.300 -0.272 0.000 2.238 217 W HA 0.439 5.099 4.660 -0.000 0.000 0.321 217 W C 0.674 176.877 176.519 -0.526 0.000 1.293 217 W CA -0.277 56.847 57.345 -0.369 0.000 1.204 217 W CB 0.300 29.640 29.460 -0.200 0.000 1.167 217 W HN 0.306 nan 8.180 nan 0.000 0.553 218 H N 1.258 120.118 119.070 -0.350 0.000 2.948 218 H HA 0.084 4.640 4.556 -0.000 0.000 0.351 218 H C -0.042 175.025 175.328 -0.435 0.000 1.079 218 H CA 0.421 56.064 56.048 -0.675 0.000 1.407 218 H CB 1.272 30.063 29.762 -1.617 0.000 1.373 218 H HN 0.247 nan 8.280 nan 0.000 0.605 219 S N 0.815 116.420 115.700 -0.158 0.000 2.707 219 S HA 0.097 4.567 4.470 -0.000 0.000 0.303 219 S C 0.914 175.630 174.600 0.195 0.000 1.132 219 S CA -0.631 57.594 58.200 0.041 0.000 1.046 219 S CB 1.128 64.318 63.200 -0.017 0.000 1.004 219 S HN 0.642 nan 8.310 nan 0.000 0.483 220 S N 3.325 119.225 115.700 0.334 0.000 2.595 220 S HA 0.165 4.635 4.470 -0.000 0.000 0.235 220 S C 0.512 175.188 174.600 0.126 0.000 0.974 220 S CA 0.880 59.234 58.200 0.257 0.000 0.942 220 S CB -0.594 62.711 63.200 0.176 0.000 0.766 220 S HN 1.094 nan 8.310 nan 0.000 0.536 221 S N 0.000 115.759 115.700 0.098 0.000 0.000 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 221 S CA 0.000 58.237 58.200 0.062 0.000 0.000 221 S CB 0.000 63.227 63.200 0.046 0.000 0.000 221 S HN 0.000 nan 8.310 nan 0.000 0.000