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 1m3a_1_A DATA FIRST_RESID 135 DATA SEQUENCE CYVRALFDFN GNDEEDLPFK KGDILRIRDK PEEQWWNAED SEGKRGMIPV DATA SEQUENCE PYVEKYG 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 135 C HA 0.000 4.457 4.460 -0.006 0.000 0.325 135 C C 0.000 174.854 174.990 -0.226 0.000 1.270 135 C CA 0.000 59.025 59.018 0.012 0.000 1.963 135 C CB 0.000 27.698 27.740 -0.071 0.000 2.134 136 Y N -1.950 118.435 120.300 0.142 0.000 2.670 136 Y HA 0.481 5.257 4.550 0.098 -0.167 0.334 136 Y C -2.145 173.848 175.900 0.155 0.000 1.185 136 Y CA -0.782 57.395 58.100 0.127 0.000 1.053 136 Y CB 4.476 42.999 38.460 0.106 0.000 1.298 136 Y HN -0.106 8.320 8.280 0.354 0.067 0.459 137 V N -5.960 114.111 119.914 0.262 0.000 3.012 137 V HA 0.782 5.175 4.120 0.221 -0.141 0.307 137 V C -1.846 174.287 176.094 0.066 0.000 1.166 137 V CA -2.563 59.837 62.300 0.166 0.000 0.974 137 V CB 4.403 36.292 31.823 0.110 0.000 1.040 137 V HN 1.080 9.321 8.190 0.253 0.100 0.428 138 R N 3.879 124.403 120.500 0.041 0.000 2.215 138 R HA 0.642 5.155 4.340 -0.061 -0.210 0.336 138 R C -0.377 175.882 176.300 -0.069 0.000 0.996 138 R CA -1.992 54.092 56.100 -0.027 0.000 0.847 138 R CB 1.924 32.227 30.300 0.006 0.000 1.127 138 R HN 0.177 8.434 8.270 0.086 0.064 0.465 139 A N 7.156 129.890 122.820 -0.144 0.000 2.376 139 A HA 0.297 4.661 4.320 -0.236 -0.185 0.298 139 A C -0.921 176.588 177.584 -0.124 0.000 1.271 139 A CA -0.675 51.204 52.037 -0.264 0.000 0.926 139 A CB 0.280 18.864 19.000 -0.694 0.000 1.141 139 A HN 1.215 9.173 8.150 -0.130 0.114 0.539 140 L N 3.414 124.615 121.223 -0.035 0.000 2.672 140 L HA 0.014 4.260 4.340 -0.157 0.000 0.236 140 L C -1.404 175.221 176.870 -0.408 0.000 1.186 140 L CA 0.347 55.084 54.840 -0.172 0.000 0.977 140 L CB -0.432 41.504 42.059 -0.204 0.000 1.203 140 L HN 0.297 8.562 8.230 0.058 0.000 0.448 141 F N -3.490 116.403 119.950 -0.095 0.000 2.581 141 F HA 0.103 4.644 4.527 0.024 0.000 0.311 141 F C -2.056 173.962 175.800 0.363 0.000 1.113 141 F CA -1.455 56.587 58.000 0.070 0.000 0.935 141 F CB 4.295 43.337 39.000 0.070 0.000 1.232 141 F HN -0.870 7.368 8.300 0.081 0.111 0.445 142 D N 2.107 122.821 120.400 0.523 0.000 2.313 142 D HA -0.155 4.990 4.640 0.605 -0.141 0.247 142 D C -1.689 175.009 176.300 0.664 0.000 1.094 142 D CA 0.098 54.420 54.000 0.537 0.000 0.925 142 D CB 1.617 42.580 40.800 0.270 0.000 1.188 142 D HN 0.015 8.603 8.370 0.362 0.000 0.430 143 F N 4.297 124.370 119.950 0.205 0.000 3.362 143 F HA 0.072 4.613 4.527 0.023 0.000 0.360 143 F C -2.660 172.984 175.800 -0.259 0.000 1.163 143 F CA 0.777 58.709 58.000 -0.112 0.000 1.359 143 F CB 2.707 41.436 39.000 -0.452 0.000 1.735 143 F HN 0.657 9.094 8.300 0.377 0.089 0.763 144 N N 6.361 125.012 118.700 -0.082 0.000 2.576 144 N HA 0.212 4.981 4.740 0.049 0.000 0.269 144 N C -1.314 174.129 175.510 -0.113 0.000 1.058 144 N CA -0.185 52.849 53.050 -0.027 0.000 0.860 144 N CB 1.933 40.420 38.487 -0.000 0.000 1.249 144 N HN 0.429 8.683 8.380 -0.211 0.000 0.525 145 G N 2.203 110.965 108.800 -0.063 0.000 3.159 145 G HA2 0.009 3.920 3.960 -0.081 0.000 0.150 145 G HA3 0.009 3.865 3.960 -0.173 0.000 0.150 145 G C -2.002 172.900 174.900 0.003 0.000 1.193 145 G CA 0.605 45.656 45.100 -0.082 0.000 1.177 145 G HN 0.106 8.433 8.290 0.062 0.000 0.635 146 N N 0.058 118.766 118.700 0.013 0.000 4.099 146 N HA 0.035 4.801 4.740 0.044 0.000 0.152 146 N C -2.160 173.352 175.510 0.004 0.000 1.436 146 N CA 0.913 53.975 53.050 0.020 0.000 0.953 146 N CB -0.195 38.291 38.487 -0.001 0.000 1.748 146 N HN -0.279 8.093 8.380 -0.013 0.000 0.751 147 D N 1.576 121.988 120.400 0.020 0.000 2.999 147 D HA 0.090 4.720 4.640 -0.018 0.000 0.273 147 D C -0.344 175.930 176.300 -0.044 0.000 1.485 147 D CA 0.744 54.739 54.000 -0.009 0.000 1.101 147 D CB 0.684 41.491 40.800 0.011 0.000 1.109 147 D HN 0.039 8.447 8.370 0.062 0.000 0.368 148 E N -0.284 119.867 120.200 -0.083 0.000 2.511 148 E HA 0.071 4.363 4.350 -0.097 0.000 0.214 148 E C -1.610 174.905 176.600 -0.140 0.000 1.062 148 E CA -0.520 55.801 56.400 -0.131 0.000 1.213 148 E CB -0.013 29.565 29.700 -0.204 0.000 1.214 148 E HN -0.158 8.153 8.360 -0.083 0.000 0.441 149 E N -3.413 116.734 120.200 -0.089 0.000 3.286 149 E HA -0.512 3.812 4.350 -0.044 0.000 0.292 149 E C -1.553 174.982 176.600 -0.108 0.000 0.928 149 E CA 1.038 57.393 56.400 -0.074 0.000 0.982 149 E CB -1.029 28.632 29.700 -0.065 0.000 1.500 149 E HN -0.049 8.204 8.360 -0.058 0.072 0.441 150 D N -2.000 118.296 120.400 -0.174 0.000 2.493 150 D HA -0.237 4.215 4.640 -0.314 0.000 0.240 150 D C -0.207 175.982 176.300 -0.185 0.000 1.142 150 D CA 0.589 54.415 54.000 -0.290 0.000 0.872 150 D CB 0.532 41.018 40.800 -0.523 0.000 1.173 150 D HN -0.273 7.960 8.370 -0.157 0.042 0.467 151 L N 5.067 126.234 121.223 -0.095 0.000 2.530 151 L HA 0.133 4.464 4.340 -0.015 0.000 0.273 151 L C -2.053 174.686 176.870 -0.218 0.000 1.141 151 L CA -1.928 52.899 54.840 -0.021 0.000 0.905 151 L CB 0.251 42.385 42.059 0.124 0.000 1.202 151 L HN 0.094 8.273 8.230 -0.019 0.039 0.473 152 P HA 0.337 4.356 4.420 -0.762 -0.057 0.277 152 P C -1.575 175.557 177.300 -0.280 0.000 1.271 152 P CA -0.690 62.185 63.100 -0.375 0.000 0.795 152 P CB 1.250 32.941 31.700 -0.016 0.000 1.101 153 F N -7.818 112.271 119.950 0.233 0.000 3.194 153 F HA 0.316 4.921 4.527 0.130 0.000 0.327 153 F C -2.495 173.411 175.800 0.177 0.000 1.141 153 F CA -1.743 56.358 58.000 0.169 0.000 0.862 153 F CB 0.604 39.693 39.000 0.148 0.000 1.447 153 F HN 0.641 8.600 8.300 -0.337 0.139 0.479 154 K N 0.253 120.925 120.400 0.453 0.000 2.427 154 K HA 0.089 4.603 4.320 0.324 0.000 0.252 154 K C -1.060 175.668 176.600 0.215 0.000 0.931 154 K CA -1.978 54.485 56.287 0.292 0.000 0.793 154 K CB 2.583 35.183 32.500 0.167 0.000 1.211 154 K HN 0.063 8.548 8.250 0.391 0.000 0.426 155 K N 6.558 127.061 120.400 0.173 0.000 2.401 155 K HA -0.436 4.031 4.320 0.036 -0.126 0.267 155 K C 0.728 177.331 176.600 0.005 0.000 1.140 155 K CA 1.299 57.615 56.287 0.048 0.000 1.199 155 K CB -1.656 30.833 32.500 -0.018 0.000 0.822 155 K HN 0.384 8.751 8.250 0.196 0.000 0.488 156 G N 5.110 113.895 108.800 -0.025 0.000 2.270 156 G HA2 -0.432 3.496 3.960 -0.053 0.000 0.224 156 G HA3 -0.432 3.509 3.960 -0.032 0.000 0.224 156 G C -1.477 173.412 174.900 -0.017 0.000 1.079 156 G CA -0.193 44.886 45.100 -0.034 0.000 0.807 156 G HN 0.924 9.061 8.290 -0.043 0.126 0.492 157 D N -0.752 119.642 120.400 -0.010 0.000 2.392 157 D HA 0.333 4.979 4.640 0.010 0.000 0.246 157 D C -1.537 174.745 176.300 -0.030 0.000 1.013 157 D CA -1.452 52.556 54.000 0.013 0.000 0.993 157 D CB 2.721 43.586 40.800 0.109 0.000 1.219 157 D HN -0.306 8.047 8.370 -0.029 0.000 0.538 158 I N -0.476 120.088 120.570 -0.011 0.000 2.530 158 I HA 0.765 5.158 4.170 -0.036 -0.245 0.297 158 I C -1.207 174.970 176.117 0.100 0.000 1.011 158 I CA -1.175 60.117 61.300 -0.013 0.000 1.107 158 I CB 2.709 40.632 38.000 -0.129 0.000 1.285 158 I HN 0.026 8.246 8.210 0.016 0.000 0.436 159 L N 2.718 124.029 121.223 0.146 0.000 2.436 159 L HA 0.592 5.183 4.340 0.173 -0.147 0.268 159 L C -1.403 175.554 176.870 0.145 0.000 0.974 159 L CA -1.559 53.377 54.840 0.160 0.000 0.826 159 L CB 4.144 46.279 42.059 0.127 0.000 1.291 159 L HN 0.886 9.085 8.230 0.132 0.110 0.406 160 R N 4.227 124.730 120.500 0.006 0.000 2.248 160 R HA 0.200 4.264 4.340 -0.704 -0.147 0.337 160 R C -0.709 175.479 176.300 -0.187 0.000 1.106 160 R CA -0.963 54.888 56.100 -0.416 0.000 0.959 160 R CB 0.460 30.381 30.300 -0.632 0.000 1.075 160 R HN 0.206 8.414 8.270 0.057 0.097 0.480 161 I N 4.690 125.194 120.570 -0.110 0.000 2.416 161 I HA 0.203 4.543 4.170 0.046 -0.142 0.288 161 I C -1.498 174.581 176.117 -0.064 0.000 1.051 161 I CA -0.559 60.746 61.300 0.009 0.000 1.375 161 I CB 0.499 38.598 38.000 0.164 0.000 1.407 161 I HN 0.094 8.240 8.210 -0.108 0.000 0.516 162 R N 4.359 124.830 120.500 -0.047 0.000 2.435 162 R HA 0.249 4.534 4.340 -0.091 0.000 0.221 162 R C -0.103 176.153 176.300 -0.073 0.000 0.885 162 R CA -0.307 55.751 56.100 -0.071 0.000 1.018 162 R CB 1.887 32.149 30.300 -0.062 0.000 1.259 162 R HN 0.361 8.626 8.270 -0.007 0.000 0.597 163 D N 2.516 122.887 120.400 -0.048 0.000 2.649 163 D HA 0.265 4.840 4.640 -0.107 0.000 0.249 163 D C -1.933 174.302 176.300 -0.108 0.000 1.112 163 D CA -0.101 53.857 54.000 -0.070 0.000 0.850 163 D CB 3.285 44.076 40.800 -0.015 0.000 1.399 163 D HN -0.070 8.300 8.370 -0.001 0.000 0.503 164 K N 3.480 123.701 120.400 -0.298 0.000 2.954 164 K HA 0.381 4.406 4.320 -0.491 0.000 0.171 164 K C -1.175 175.202 176.600 -0.372 0.000 1.079 164 K CA -2.399 53.470 56.287 -0.697 0.000 0.908 164 K CB -0.514 31.020 32.500 -1.611 0.000 1.142 164 K HN 0.355 8.443 8.250 -0.270 0.000 0.613 165 P HA -0.072 4.328 4.420 -0.033 0.000 0.215 165 P C 0.238 177.605 177.300 0.112 0.000 1.160 165 P CA 0.645 63.755 63.100 0.015 0.000 0.869 165 P CB 0.592 32.319 31.700 0.046 0.000 0.782 166 E N -0.554 119.803 120.200 0.262 0.000 2.405 166 E HA 0.052 4.525 4.350 0.205 0.000 0.253 166 E C -0.143 176.744 176.600 0.478 0.000 1.257 166 E CA -0.404 56.183 56.400 0.312 0.000 0.960 166 E CB 0.759 30.652 29.700 0.321 0.000 1.077 166 E HN -0.280 8.272 8.360 0.321 0.000 0.512 167 E N -2.178 118.216 120.200 0.324 0.000 2.499 167 E HA 0.047 4.740 4.350 0.570 0.000 0.207 167 E C -0.668 175.973 176.600 0.069 0.000 1.034 167 E CA 0.988 57.576 56.400 0.314 0.000 1.098 167 E CB 0.199 30.002 29.700 0.173 0.000 1.148 167 E HN 0.518 9.010 8.360 0.219 0.000 0.447 168 Q N -3.367 116.364 119.800 -0.114 0.000 2.015 168 Q HA 0.000 3.930 4.340 -0.684 0.000 0.167 168 Q C -1.737 173.823 176.000 -0.732 0.000 0.695 168 Q CA 1.342 56.839 55.803 -0.510 0.000 0.805 168 Q CB 2.165 30.699 28.738 -0.340 0.000 1.201 168 Q HN -0.166 8.070 8.270 0.074 0.077 0.370 169 W N 0.967 122.136 121.300 -0.218 0.000 2.282 169 W HA 0.355 5.088 4.660 -0.210 -0.199 0.322 169 W C -1.107 175.498 176.519 0.144 0.000 1.011 169 W CA -0.971 56.304 57.345 -0.116 0.000 1.392 169 W CB 0.820 30.241 29.460 -0.066 0.000 1.215 169 W HN -0.305 7.975 8.180 0.165 0.000 0.394 170 W N 1.794 123.184 121.300 0.150 0.000 2.578 170 W HA 0.182 4.894 4.660 0.087 0.000 0.346 170 W C -1.706 174.877 176.519 0.107 0.000 1.075 170 W CA -3.244 54.156 57.345 0.091 0.000 1.233 170 W CB 2.069 31.545 29.460 0.027 0.000 1.358 170 W HN 0.830 9.065 8.180 0.092 0.000 0.574 171 N N 1.516 120.388 118.700 0.287 0.000 2.406 171 N HA 0.608 5.706 4.740 0.180 -0.250 0.251 171 N C -1.426 174.165 175.510 0.135 0.000 1.069 171 N CA 0.186 53.339 53.050 0.171 0.000 0.947 171 N CB 1.552 40.098 38.487 0.097 0.000 1.111 171 N HN 0.533 8.955 8.380 0.245 0.105 0.497 172 A N 4.811 127.711 122.820 0.134 0.000 2.435 172 A HA 0.833 5.277 4.320 0.047 -0.096 0.296 172 A C -2.013 175.615 177.584 0.073 0.000 1.147 172 A CA -2.084 50.006 52.037 0.089 0.000 0.775 172 A CB 4.107 23.176 19.000 0.115 0.000 1.340 172 A HN 0.737 8.980 8.150 0.154 0.000 0.427 173 E N -2.046 118.178 120.200 0.040 0.000 2.227 173 E HA 0.688 5.197 4.350 0.059 -0.124 0.268 173 E C 0.065 176.721 176.600 0.094 0.000 0.990 173 E CA -1.791 54.641 56.400 0.053 0.000 0.856 173 E CB 2.575 32.290 29.700 0.025 0.000 1.159 173 E HN 0.469 8.739 8.360 -0.004 0.088 0.401 174 D N 1.498 121.958 120.400 0.099 0.000 2.496 174 D HA 0.143 4.870 4.640 0.145 0.000 0.283 174 D C 1.245 177.612 176.300 0.111 0.000 1.214 174 D CA -1.255 52.816 54.000 0.119 0.000 1.089 174 D CB 0.747 41.612 40.800 0.108 0.000 1.141 174 D HN 0.107 8.515 8.370 0.082 0.011 0.580 175 S N -1.611 114.149 115.700 0.100 0.000 2.701 175 S HA -0.066 4.459 4.470 0.092 0.000 0.220 175 S C 0.096 174.736 174.600 0.068 0.000 0.954 175 S CA 1.240 59.489 58.200 0.082 0.000 0.936 175 S CB -1.042 62.198 63.200 0.067 0.000 0.777 175 S HN 0.222 8.593 8.310 0.102 0.000 0.518 176 E N -1.093 119.148 120.200 0.067 0.000 2.676 176 E HA 0.138 4.518 4.350 0.049 0.000 0.225 176 E C -0.515 176.116 176.600 0.051 0.000 0.944 176 E CA -0.696 55.736 56.400 0.053 0.000 1.156 176 E CB 1.545 31.273 29.700 0.045 0.000 1.117 176 E HN -0.015 8.684 8.360 0.075 -0.294 0.523 177 G N -1.023 107.813 108.800 0.060 0.000 2.213 177 G HA2 -0.384 3.608 3.960 0.054 0.000 0.236 177 G HA3 -0.384 3.602 3.960 0.043 0.000 0.236 177 G C -0.634 174.292 174.900 0.043 0.000 0.991 177 G CA -0.138 44.992 45.100 0.050 0.000 0.629 177 G HN 0.081 8.359 8.290 0.073 0.056 0.517 178 K N 2.599 123.026 120.400 0.046 0.000 2.405 178 K HA -0.327 4.012 4.320 0.032 0.000 0.276 178 K C -0.306 176.322 176.600 0.046 0.000 1.099 178 K CA 0.892 57.204 56.287 0.041 0.000 1.120 178 K CB -0.136 32.389 32.500 0.042 0.000 0.877 178 K HN 0.148 8.579 8.250 0.050 -0.151 0.472 179 R N 2.827 123.349 120.500 0.036 0.000 2.265 179 R HA 0.427 5.015 4.340 0.049 -0.218 0.314 179 R C 0.254 176.578 176.300 0.041 0.000 1.053 179 R CA -0.310 55.814 56.100 0.039 0.000 0.931 179 R CB 0.869 31.185 30.300 0.026 0.000 1.024 179 R HN 0.076 8.363 8.270 0.028 0.000 0.457 180 G N 2.196 111.032 108.800 0.061 0.000 2.782 180 G HA2 0.486 4.462 3.960 0.027 0.000 0.304 180 G HA3 0.486 4.469 3.960 0.039 0.000 0.304 180 G C -2.856 172.103 174.900 0.099 0.000 1.315 180 G CA -0.656 44.475 45.100 0.052 0.000 0.791 180 G HN 0.910 9.248 8.290 0.081 0.000 0.519 181 M N -0.085 119.562 119.600 0.079 0.000 2.146 181 M HA 0.281 5.062 4.480 0.258 -0.146 0.357 181 M C -0.848 175.724 176.300 0.453 0.000 1.261 181 M CA 0.692 56.119 55.300 0.212 0.000 1.106 181 M CB 0.442 33.008 32.600 -0.056 0.000 1.612 181 M HN -0.091 8.229 8.290 -0.006 -0.033 0.470 182 I N 5.046 125.905 120.570 0.482 0.000 2.465 182 I HA 0.587 5.047 4.170 0.484 0.000 0.291 182 I C -2.537 173.439 176.117 -0.234 0.000 1.014 182 I CA -4.730 56.741 61.300 0.285 0.000 1.093 182 I CB 3.223 41.326 38.000 0.172 0.000 1.267 182 I HN 1.219 9.565 8.210 0.410 0.111 0.431 183 P HA 0.343 3.776 4.420 -1.882 -0.142 0.282 183 P C -0.118 176.715 177.300 -0.780 0.000 1.274 183 P CA -0.902 61.382 63.100 -1.360 0.000 0.770 183 P CB 0.066 30.895 31.700 -1.450 0.000 0.867 184 V N 4.173 123.559 119.914 -0.881 0.000 2.515 184 V HA -0.264 3.456 4.120 -0.667 0.000 0.250 184 V C -0.989 174.814 176.094 -0.486 0.000 1.058 184 V CA 4.774 66.599 62.300 -0.791 0.000 1.064 184 V CB -2.017 29.021 31.823 -1.308 0.000 0.675 184 V HN 1.164 8.595 8.190 -1.056 0.126 0.461 185 P HA -0.088 4.209 4.420 -0.204 0.000 0.227 185 P C -0.405 176.819 177.300 -0.125 0.000 1.161 185 P CA 1.876 64.838 63.100 -0.231 0.000 0.788 185 P CB -0.016 31.560 31.700 -0.207 0.000 0.822 186 Y N -4.688 115.294 120.300 -0.529 0.000 2.449 186 Y HA 0.081 4.280 4.550 -0.585 0.000 0.254 186 Y C -1.418 174.396 175.900 -0.143 0.000 1.140 186 Y CA -0.633 57.196 58.100 -0.451 0.000 1.272 186 Y CB 0.741 38.851 38.460 -0.584 0.000 1.114 186 Y HN -0.904 7.093 8.280 -0.227 0.147 0.525 187 V N -8.142 111.702 119.914 -0.118 0.000 2.914 187 V HA 0.783 4.996 4.120 -0.089 -0.147 0.314 187 V C -1.736 174.309 176.094 -0.081 0.000 1.084 187 V CA -3.492 58.730 62.300 -0.129 0.000 0.963 187 V CB 3.196 34.891 31.823 -0.212 0.000 1.025 187 V HN -0.694 7.194 8.190 -0.202 0.182 0.432 188 E N 1.826 122.017 120.200 -0.016 0.000 2.243 188 E HA 0.233 4.582 4.350 -0.001 0.000 0.260 188 E C -1.422 175.233 176.600 0.092 0.000 0.985 188 E CA -2.256 54.161 56.400 0.030 0.000 0.858 188 E CB 4.089 33.821 29.700 0.054 0.000 1.210 188 E HN 0.457 8.748 8.360 -0.006 0.065 0.411 189 K N 1.072 121.539 120.400 0.112 0.000 2.262 189 K HA 0.033 4.474 4.320 0.201 0.000 0.282 189 K C -1.102 175.610 176.600 0.187 0.000 1.066 189 K CA 0.591 56.976 56.287 0.164 0.000 0.901 189 K CB 0.099 32.689 32.500 0.149 0.000 1.089 189 K HN 0.349 8.649 8.250 0.082 0.000 0.476 190 Y N 5.575 125.935 120.300 0.100 0.000 2.624 190 Y HA 0.055 4.640 4.550 0.058 0.000 0.260 190 Y C 0.188 176.154 175.900 0.109 0.000 1.090 190 Y CA 0.593 58.747 58.100 0.089 0.000 1.347 190 Y CB 2.921 41.440 38.460 0.098 0.000 1.349 190 Y HN 0.568 8.960 8.280 0.355 0.101 0.502 191 G N 0.000 109.060 108.800 0.433 0.000 5.446 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 4.233 3.960 0.492 0.022 0.244 191 G CA 0.000 45.301 45.100 0.335 0.000 0.502 191 G HN 0.000 8.568 8.290 0.565 0.061 0.925