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 2f66_1_F DATA FIRST_RESID 145 DATA SEQUENCE YGDIALKKKL EQNTKKLDEE SSQLETTTRS IDSADDLDQF IKNYLDIRTQ DATA SEQUENCE YHLRREKLAT WDK 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 145 Y HA 0.000 nan 4.550 nan 0.000 0.201 145 Y C 0.000 175.906 175.900 0.010 0.000 1.272 145 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 145 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 146 G N 0.706 109.547 108.800 0.069 0.000 2.421 146 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 146 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 146 G C 1.244 176.150 174.900 0.010 0.000 1.171 146 G CA 1.374 46.463 45.100 -0.018 0.000 0.775 146 G HN 0.421 nan 8.290 nan 0.000 0.543 147 D N 0.446 120.899 120.400 0.087 0.000 2.092 147 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 147 D C 2.485 178.758 176.300 -0.044 0.000 0.994 147 D CA 1.082 55.159 54.000 0.129 0.000 0.828 147 D CB -0.147 40.767 40.800 0.190 0.000 0.963 147 D HN 0.270 nan 8.370 nan 0.000 0.450 148 I N 0.920 121.476 120.570 -0.023 0.000 2.163 148 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 148 I C 2.459 178.491 176.117 -0.142 0.000 1.085 148 I CA 1.441 62.701 61.300 -0.067 0.000 1.347 148 I CB -0.895 37.157 38.000 0.087 0.000 1.044 148 I HN 0.036 nan 8.210 nan 0.000 0.408 149 A N 0.505 123.215 122.820 -0.185 0.000 1.873 149 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 149 A C 2.353 179.828 177.584 -0.182 0.000 1.186 149 A CA 1.407 53.305 52.037 -0.232 0.000 0.616 149 A CB -0.971 17.802 19.000 -0.378 0.000 0.823 149 A HN 0.394 nan 8.150 nan 0.000 0.442 150 L N -0.749 120.386 121.223 -0.147 0.000 1.989 150 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 150 L C 2.672 179.366 176.870 -0.293 0.000 1.071 150 L CA 2.044 56.829 54.840 -0.093 0.000 0.749 150 L CB -0.546 41.579 42.059 0.111 0.000 0.890 150 L HN 0.367 nan 8.230 nan 0.000 0.431 151 K N 0.180 120.214 120.400 -0.610 0.000 2.020 151 K HA -0.276 4.044 4.320 -0.000 0.000 0.212 151 K C 2.181 178.527 176.600 -0.423 0.000 1.050 151 K CA 1.853 57.605 56.287 -0.892 0.000 0.929 151 K CB -0.121 31.828 32.500 -0.920 0.000 0.714 151 K HN -0.029 nan 8.250 nan 0.000 0.443 152 K N 1.792 122.022 120.400 -0.284 0.000 2.089 152 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 152 K C 1.839 178.360 176.600 -0.131 0.000 1.048 152 K CA 1.939 58.125 56.287 -0.169 0.000 0.926 152 K CB -0.272 32.154 32.500 -0.124 0.000 0.714 152 K HN -0.090 nan 8.250 nan 0.000 0.448 153 K N 0.607 120.930 120.400 -0.128 0.000 1.991 153 K HA -0.083 4.237 4.320 -0.000 0.000 0.212 153 K C 2.109 178.674 176.600 -0.058 0.000 1.049 153 K CA 1.853 58.094 56.287 -0.077 0.000 0.932 153 K CB -0.737 31.729 32.500 -0.057 0.000 0.717 153 K HN 0.284 nan 8.250 nan 0.000 0.441 154 L N 0.777 121.959 121.223 -0.068 0.000 2.012 154 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 154 L C 2.524 179.369 176.870 -0.041 0.000 1.073 154 L CA 2.079 56.904 54.840 -0.026 0.000 0.748 154 L CB -0.456 41.611 42.059 0.013 0.000 0.891 154 L HN 0.521 nan 8.230 nan 0.000 0.431 155 E N -0.641 119.509 120.200 -0.082 0.000 2.118 155 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 155 E C 2.100 178.683 176.600 -0.028 0.000 0.992 155 E CA 1.483 57.846 56.400 -0.062 0.000 0.804 155 E CB 0.001 29.648 29.700 -0.089 0.000 0.741 155 E HN 0.562 nan 8.360 nan 0.000 0.458 156 Q N -0.074 119.706 119.800 -0.033 0.000 2.020 156 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 156 Q C 2.115 178.115 176.000 0.001 0.000 0.982 156 Q CA 1.544 57.338 55.803 -0.016 0.000 0.838 156 Q CB 0.002 28.726 28.738 -0.025 0.000 0.899 156 Q HN 0.329 nan 8.270 nan 0.000 0.423 157 N N -0.252 118.448 118.700 -0.000 0.000 2.104 157 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 157 N C 1.798 177.329 175.510 0.034 0.000 1.024 157 N CA 1.690 54.747 53.050 0.012 0.000 0.853 157 N CB -0.595 37.897 38.487 0.010 0.000 1.008 157 N HN 0.209 nan 8.380 nan 0.000 0.424 158 T N 2.047 116.623 114.554 0.038 0.000 2.607 158 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 158 T C 1.874 176.680 174.700 0.176 0.000 1.049 158 T CA 1.336 63.491 62.100 0.092 0.000 1.162 158 T CB -0.135 68.745 68.868 0.021 0.000 0.863 158 T HN 0.312 nan 8.240 nan 0.000 0.424 159 K N 0.730 121.193 120.400 0.106 0.000 2.152 159 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 159 K C 2.382 178.999 176.600 0.028 0.000 1.048 159 K CA 1.150 57.481 56.287 0.073 0.000 0.933 159 K CB -0.156 32.367 32.500 0.038 0.000 0.721 159 K HN 0.332 nan 8.250 nan 0.000 0.447 160 K N 1.548 121.963 120.400 0.025 0.000 1.985 160 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 160 K C 2.139 178.733 176.600 -0.010 0.000 1.047 160 K CA 1.123 57.413 56.287 0.005 0.000 0.932 160 K CB -0.190 32.314 32.500 0.006 0.000 0.716 160 K HN 0.017 nan 8.250 nan 0.000 0.439 161 L N 1.113 122.343 121.223 0.012 0.000 2.051 161 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 161 L C 2.361 179.161 176.870 -0.116 0.000 1.076 161 L CA 1.881 56.713 54.840 -0.013 0.000 0.758 161 L CB -0.613 41.487 42.059 0.069 0.000 0.890 161 L HN 0.424 nan 8.230 nan 0.000 0.433 162 D N -0.178 120.117 120.400 -0.176 0.000 2.097 162 D HA -0.198 4.441 4.640 -0.000 0.000 0.195 162 D C 2.079 178.256 176.300 -0.207 0.000 0.989 162 D CA 1.386 55.144 54.000 -0.404 0.000 0.827 162 D CB 0.091 40.610 40.800 -0.468 0.000 0.966 162 D HN 0.330 nan 8.370 nan 0.000 0.456 163 E N 0.022 120.158 120.200 -0.108 0.000 2.110 163 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 163 E C 1.984 178.565 176.600 -0.032 0.000 0.988 163 E CA 0.831 57.199 56.400 -0.054 0.000 0.804 163 E CB -0.122 29.561 29.700 -0.029 0.000 0.745 163 E HN 0.470 nan 8.360 nan 0.000 0.458 164 E N 0.921 121.096 120.200 -0.042 0.000 2.110 164 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 164 E C 2.069 178.666 176.600 -0.004 0.000 0.988 164 E CA 1.548 57.936 56.400 -0.020 0.000 0.804 164 E CB 0.079 29.761 29.700 -0.030 0.000 0.745 164 E HN 0.230 nan 8.360 nan 0.000 0.458 165 S N 0.066 115.731 115.700 -0.059 0.000 2.387 165 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 165 S C 2.200 176.927 174.600 0.213 0.000 1.026 165 S CA 1.123 59.312 58.200 -0.018 0.000 0.972 165 S CB -0.346 62.636 63.200 -0.364 0.000 0.814 165 S HN 0.341 nan 8.310 nan 0.000 0.477 166 S N 1.436 117.195 115.700 0.097 0.000 2.423 166 S HA -0.091 4.378 4.470 -0.000 0.000 0.231 166 S C 2.016 176.678 174.600 0.103 0.000 1.014 166 S CA 0.793 59.060 58.200 0.112 0.000 0.965 166 S CB -0.580 62.640 63.200 0.033 0.000 0.785 166 S HN 0.628 nan 8.310 nan 0.000 0.495 167 Q N 0.432 120.281 119.800 0.081 0.000 1.994 167 Q HA 0.095 4.435 4.340 -0.000 0.000 0.198 167 Q C 2.235 178.303 176.000 0.113 0.000 0.976 167 Q CA 1.255 57.101 55.803 0.070 0.000 0.828 167 Q CB -0.432 28.334 28.738 0.046 0.000 0.894 167 Q HN 0.477 nan 8.270 nan 0.000 0.432 168 L N 1.497 122.816 121.223 0.160 0.000 2.089 168 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 168 L C 2.036 179.105 176.870 0.332 0.000 1.079 168 L CA 1.917 56.903 54.840 0.243 0.000 0.758 168 L CB -0.398 41.831 42.059 0.283 0.000 0.891 168 L HN 0.264 nan 8.230 nan 0.000 0.433 169 E N -1.388 119.013 120.200 0.335 0.000 2.008 169 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 169 E C 1.921 178.526 176.600 0.009 0.000 0.986 169 E CA 1.635 58.156 56.400 0.201 0.000 0.807 169 E CB -0.161 29.643 29.700 0.173 0.000 0.766 169 E HN 0.514 nan 8.360 nan 0.000 0.450 170 T N 0.301 114.875 114.554 0.033 0.000 2.778 170 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 170 T C 1.210 175.901 174.700 -0.015 0.000 1.050 170 T CA 1.550 63.648 62.100 -0.003 0.000 1.137 170 T CB -0.250 68.625 68.868 0.012 0.000 0.860 170 T HN 0.111 nan 8.240 nan 0.000 0.468 171 T N 2.270 116.831 114.554 0.012 0.000 3.341 171 T HA 0.242 4.592 4.350 -0.000 0.000 0.234 171 T C 0.109 174.799 174.700 -0.017 0.000 0.890 171 T CA 0.032 62.136 62.100 0.007 0.000 0.952 171 T CB -0.179 68.711 68.868 0.037 0.000 1.146 171 T HN 0.176 nan 8.240 nan 0.000 0.591 172 T N 1.245 115.750 114.554 -0.082 0.000 4.205 172 T HA 0.181 4.531 4.350 -0.000 0.000 0.219 172 T C 0.584 175.178 174.700 -0.177 0.000 0.975 172 T CA -0.590 61.421 62.100 -0.148 0.000 1.484 172 T CB 0.247 68.939 68.868 -0.293 0.000 0.805 172 T HN 0.198 nan 8.240 nan 0.000 0.616 173 R N 2.274 122.708 120.500 -0.110 0.000 3.351 173 R HA 0.345 4.685 4.340 -0.000 0.000 0.296 173 R C -0.203 176.048 176.300 -0.081 0.000 1.427 173 R CA -0.245 55.796 56.100 -0.098 0.000 1.257 173 R CB 0.028 30.288 30.300 -0.068 0.000 1.378 173 R HN 0.464 nan 8.270 nan 0.000 0.610 174 S N -0.463 115.182 115.700 -0.091 0.000 2.333 174 S HA 0.370 4.839 4.470 -0.000 0.000 0.250 174 S C -0.673 173.888 174.600 -0.064 0.000 0.959 174 S CA -0.911 57.250 58.200 -0.065 0.000 1.037 174 S CB 0.370 63.544 63.200 -0.044 0.000 1.215 174 S HN 0.097 nan 8.310 nan 0.000 0.410 175 I N 2.553 123.085 120.570 -0.063 0.000 2.686 175 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 175 I C -0.563 175.535 176.117 -0.031 0.000 1.114 175 I CA -0.758 60.514 61.300 -0.047 0.000 1.038 175 I CB 2.395 40.356 38.000 -0.065 0.000 1.238 175 I HN 0.666 nan 8.210 nan 0.000 0.420 176 D N 1.346 121.736 120.400 -0.016 0.000 2.315 176 D HA 0.008 4.648 4.640 -0.000 0.000 0.272 176 D C 0.544 176.842 176.300 -0.004 0.000 1.238 176 D CA 0.330 54.323 54.000 -0.012 0.000 1.160 176 D CB 0.367 41.160 40.800 -0.011 0.000 1.780 176 D HN 0.531 nan 8.370 nan 0.000 0.484 177 S N 0.841 116.542 115.700 0.001 0.000 2.603 177 S HA 0.471 4.941 4.470 -0.000 0.000 0.268 177 S C 0.772 175.379 174.600 0.011 0.000 1.317 177 S CA -0.258 57.946 58.200 0.006 0.000 1.012 177 S CB 1.706 64.912 63.200 0.009 0.000 0.926 177 S HN 0.219 nan 8.310 nan 0.000 0.539 178 A N 1.074 123.901 122.820 0.012 0.000 2.604 178 A HA 0.232 4.552 4.320 -0.000 0.000 0.248 178 A C 0.596 178.194 177.584 0.022 0.000 1.466 178 A CA -0.172 51.874 52.037 0.016 0.000 1.222 178 A CB -0.919 18.089 19.000 0.014 0.000 0.945 178 A HN 0.867 nan 8.150 nan 0.000 0.600 179 D N -1.689 118.727 120.400 0.026 0.000 1.979 179 D HA -0.058 4.582 4.640 -0.000 0.000 0.399 179 D C 0.308 176.635 176.300 0.043 0.000 1.016 179 D CA -0.029 53.991 54.000 0.032 0.000 0.928 179 D CB 0.045 40.860 40.800 0.025 0.000 1.739 179 D HN 0.323 nan 8.370 nan 0.000 0.537 180 D N 1.429 121.852 120.400 0.038 0.000 2.117 180 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 180 D C 2.202 178.548 176.300 0.077 0.000 0.987 180 D CA 0.631 54.658 54.000 0.045 0.000 0.829 180 D CB 0.202 41.015 40.800 0.021 0.000 0.961 180 D HN 0.138 nan 8.370 nan 0.000 0.460 181 L N 1.467 122.730 121.223 0.066 0.000 2.056 181 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 181 L C 1.198 178.156 176.870 0.146 0.000 1.078 181 L CA 1.811 56.714 54.840 0.104 0.000 0.749 181 L CB -0.512 41.584 42.059 0.061 0.000 0.901 181 L HN -0.193 nan 8.230 nan 0.000 0.433 182 D N -1.154 119.301 120.400 0.093 0.000 2.218 182 D HA -0.183 4.457 4.640 -0.000 0.000 0.204 182 D C 2.121 178.469 176.300 0.081 0.000 0.976 182 D CA 0.766 54.812 54.000 0.077 0.000 0.853 182 D CB -0.054 40.776 40.800 0.050 0.000 0.939 182 D HN 0.370 nan 8.370 nan 0.000 0.481 183 Q N -0.430 119.428 119.800 0.097 0.000 1.990 183 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 183 Q C 2.103 178.175 176.000 0.120 0.000 0.980 183 Q CA 0.747 56.605 55.803 0.092 0.000 0.832 183 Q CB -0.635 28.159 28.738 0.093 0.000 0.897 183 Q HN 0.371 nan 8.270 nan 0.000 0.427 184 F N 1.490 121.460 119.950 0.033 0.000 2.065 184 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 184 F C 2.112 177.962 175.800 0.083 0.000 1.112 184 F CA 1.357 59.385 58.000 0.048 0.000 1.212 184 F CB -0.501 38.505 39.000 0.011 0.000 0.975 184 F HN -0.012 nan 8.300 nan 0.000 0.476 185 I N 0.270 120.830 120.570 -0.018 0.000 2.058 185 I HA -0.384 3.786 4.170 -0.000 0.000 0.235 185 I C 2.508 178.572 176.117 -0.089 0.000 1.053 185 I CA 2.009 63.256 61.300 -0.088 0.000 1.313 185 I CB -0.714 37.318 38.000 0.054 0.000 1.039 185 I HN 0.103 nan 8.210 nan 0.000 0.396 186 K N 1.460 121.845 120.400 -0.025 0.000 2.077 186 K HA -0.273 4.047 4.320 -0.000 0.000 0.213 186 K C 1.641 178.212 176.600 -0.048 0.000 1.051 186 K CA 2.248 58.523 56.287 -0.020 0.000 0.929 186 K CB -0.405 32.096 32.500 0.002 0.000 0.715 186 K HN 0.236 nan 8.250 nan 0.000 0.451 187 N N -1.030 117.630 118.700 -0.067 0.000 2.047 187 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 187 N C 1.521 176.950 175.510 -0.135 0.000 1.055 187 N CA 1.594 54.597 53.050 -0.078 0.000 0.847 187 N CB -0.632 37.830 38.487 -0.041 0.000 1.038 187 N HN 0.287 nan 8.380 nan 0.000 0.427 188 Y N 1.358 121.406 120.300 -0.420 0.000 2.139 188 Y HA -0.228 4.321 4.550 -0.000 0.000 0.282 188 Y C 2.217 177.973 175.900 -0.239 0.000 1.179 188 Y CA 1.486 59.318 58.100 -0.446 0.000 1.161 188 Y CB -0.513 37.395 38.460 -0.920 0.000 0.970 188 Y HN 0.157 nan 8.280 nan 0.000 0.511 189 L N -0.257 120.904 121.223 -0.105 0.000 1.989 189 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 189 L C 2.443 179.251 176.870 -0.104 0.000 1.071 189 L CA 2.180 56.979 54.840 -0.069 0.000 0.749 189 L CB -0.748 41.303 42.059 -0.013 0.000 0.890 189 L HN 0.356 nan 8.230 nan 0.000 0.431 190 D N 0.078 120.423 120.400 -0.091 0.000 2.106 190 D HA -0.260 4.380 4.640 -0.000 0.000 0.191 190 D C 2.217 178.459 176.300 -0.097 0.000 0.997 190 D CA 2.224 56.182 54.000 -0.070 0.000 0.834 190 D CB -0.075 40.692 40.800 -0.055 0.000 0.956 190 D HN 0.449 nan 8.370 nan 0.000 0.448 191 I N 0.664 121.141 120.570 -0.156 0.000 2.151 191 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 191 I C 2.645 178.653 176.117 -0.182 0.000 1.080 191 I CA 0.993 62.190 61.300 -0.173 0.000 1.339 191 I CB -0.324 37.534 38.000 -0.237 0.000 1.039 191 I HN 0.006 nan 8.210 nan 0.000 0.409 192 R N 0.534 120.859 120.500 -0.291 0.000 2.096 192 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 192 R C 2.267 178.560 176.300 -0.010 0.000 1.127 192 R CA 1.653 57.623 56.100 -0.216 0.000 0.968 192 R CB -1.499 28.652 30.300 -0.248 0.000 0.861 192 R HN 0.390 nan 8.270 nan 0.000 0.440 193 T N 1.789 116.352 114.554 0.015 0.000 2.708 193 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 193 T C 1.812 176.539 174.700 0.045 0.000 1.037 193 T CA 1.081 63.224 62.100 0.072 0.000 1.146 193 T CB -0.066 68.820 68.868 0.028 0.000 0.865 193 T HN 0.137 nan 8.240 nan 0.000 0.435 194 Q N -0.007 119.795 119.800 0.004 0.000 2.170 194 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 194 Q C 2.001 177.997 176.000 -0.005 0.000 0.976 194 Q CA 1.241 57.043 55.803 -0.002 0.000 0.858 194 Q CB -0.610 28.122 28.738 -0.010 0.000 0.907 194 Q HN 0.704 nan 8.270 nan 0.000 0.433 195 Y N 1.243 121.451 120.300 -0.154 0.000 2.089 195 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 195 Y C 2.302 178.096 175.900 -0.177 0.000 1.139 195 Y CA 1.899 59.870 58.100 -0.215 0.000 1.123 195 Y CB -0.491 37.746 38.460 -0.371 0.000 0.980 195 Y HN 0.238 nan 8.280 nan 0.000 0.493 196 H N -0.526 118.447 119.070 -0.161 0.000 2.353 196 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 196 H C 2.311 177.539 175.328 -0.166 0.000 1.090 196 H CA 1.638 57.555 56.048 -0.218 0.000 1.327 196 H CB -0.747 28.988 29.762 -0.045 0.000 1.383 196 H HN 0.398 nan 8.280 nan 0.000 0.508 197 L N 1.572 122.806 121.223 0.019 0.000 2.013 197 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 197 L C 2.389 179.239 176.870 -0.032 0.000 1.073 197 L CA 1.679 56.518 54.840 -0.002 0.000 0.753 197 L CB -0.455 41.606 42.059 0.003 0.000 0.890 197 L HN 0.039 nan 8.230 nan 0.000 0.432 198 R N -1.337 119.123 120.500 -0.066 0.000 2.092 198 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 198 R C 2.348 178.598 176.300 -0.083 0.000 1.119 198 R CA 1.072 57.140 56.100 -0.053 0.000 0.970 198 R CB -0.357 29.910 30.300 -0.056 0.000 0.864 198 R HN 0.183 nan 8.270 nan 0.000 0.440 199 R N 1.418 121.794 120.500 -0.208 0.000 2.105 199 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 199 R C 1.647 177.902 176.300 -0.076 0.000 1.135 199 R CA 1.716 57.683 56.100 -0.221 0.000 0.967 199 R CB -0.075 29.983 30.300 -0.404 0.000 0.861 199 R HN 0.304 nan 8.270 nan 0.000 0.442 200 E N -0.351 119.823 120.200 -0.044 0.000 2.015 200 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 200 E C 1.863 178.476 176.600 0.022 0.000 0.991 200 E CA 1.472 57.869 56.400 -0.006 0.000 0.802 200 E CB -0.006 29.690 29.700 -0.006 0.000 0.759 200 E HN 0.246 nan 8.360 nan 0.000 0.447 201 K N 0.457 120.875 120.400 0.029 0.000 2.103 201 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 201 K C 2.146 178.854 176.600 0.181 0.000 1.048 201 K CA 0.851 57.175 56.287 0.062 0.000 0.930 201 K CB -0.145 32.386 32.500 0.053 0.000 0.716 201 K HN 0.033 nan 8.250 nan 0.000 0.444 202 L N 1.015 122.340 121.223 0.169 0.000 2.027 202 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 202 L C 2.194 179.164 176.870 0.166 0.000 1.074 202 L CA 1.846 56.808 54.840 0.203 0.000 0.745 202 L CB -0.763 41.328 42.059 0.053 0.000 0.898 202 L HN 0.120 nan 8.230 nan 0.000 0.433 203 A N -2.321 120.550 122.820 0.086 0.000 2.019 203 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 203 A C 2.273 179.911 177.584 0.091 0.000 1.164 203 A CA 1.924 54.001 52.037 0.067 0.000 0.644 203 A CB -0.865 18.154 19.000 0.031 0.000 0.805 203 A HN 0.488 nan 8.150 nan 0.000 0.449 204 T N -1.817 112.797 114.554 0.100 0.000 3.134 204 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 204 T C 1.135 175.896 174.700 0.102 0.000 1.027 204 T CA -0.080 62.065 62.100 0.076 0.000 0.913 204 T CB -0.495 68.388 68.868 0.026 0.000 1.046 204 T HN 0.550 nan 8.240 nan 0.000 0.553 205 W N 2.262 123.553 121.300 -0.016 0.000 2.284 205 W HA -0.263 4.397 4.660 -0.000 0.000 0.337 205 W C 1.204 177.717 176.519 -0.009 0.000 1.322 205 W CA 2.349 59.686 57.345 -0.014 0.000 1.245 205 W CB -0.581 28.871 29.460 -0.014 0.000 1.141 205 W HN 0.376 nan 8.180 nan 0.000 0.465 206 D N 0.340 120.942 120.400 0.336 0.000 2.087 206 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 206 D C 1.172 177.502 176.300 0.049 0.000 0.993 206 D CA 1.462 55.582 54.000 0.200 0.000 0.828 206 D CB -0.637 40.276 40.800 0.188 0.000 0.968 206 D HN 0.193 nan 8.370 nan 0.000 0.448 207 K N 0.000 120.426 120.400 0.044 0.000 2.780 207 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 207 K CA 0.000 56.291 56.287 0.007 0.000 0.838 207 K CB 0.000 32.507 32.500 0.012 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543