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 1a8o_1_A DATA FIRST_RESID 152 DATA SEQUENCE DIRQGPKEPF RDYVDRFYKT LRAEQASQEV KNWXTETLLV QNANPDcKTI DATA SEQUENCE LKALGPGATL EEXXTAcQG 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 152 D HA 0.000 nan 4.640 nan 0.000 0.000 152 D C 0.000 176.338 176.300 0.063 0.000 0.000 152 D CA 0.000 54.012 54.000 0.020 0.000 0.000 152 D CB 0.000 40.803 40.800 0.006 0.000 0.000 153 I N 3.332 123.951 120.570 0.082 0.000 2.662 153 I HA 0.121 4.292 4.170 0.003 0.000 0.285 153 I C 0.467 176.780 176.117 0.327 0.000 1.161 153 I CA 0.948 62.367 61.300 0.198 0.000 1.415 153 I CB -0.132 37.999 38.000 0.219 0.000 1.385 153 I HN -0.001 nan 8.210 nan 0.000 0.552 154 R N 4.578 125.219 120.500 0.235 0.000 2.621 154 R HA 0.293 4.634 4.340 0.003 0.000 0.284 154 R C -0.441 175.784 176.300 -0.125 0.000 0.998 154 R CA -0.879 55.271 56.100 0.085 0.000 0.895 154 R CB 2.346 32.666 30.300 0.035 0.000 1.195 154 R HN 0.559 nan 8.270 nan 0.000 0.450 155 Q N 1.412 120.831 119.800 -0.634 0.000 2.289 155 Q HA 0.143 4.485 4.340 0.003 0.000 0.273 155 Q C 0.013 175.876 176.000 -0.228 0.000 1.029 155 Q CA -0.054 55.368 55.803 -0.635 0.000 0.896 155 Q CB 0.921 29.060 28.738 -0.999 0.000 1.182 155 Q HN 0.830 nan 8.270 nan 0.000 0.385 156 G N 4.436 113.177 108.800 -0.098 0.000 2.544 156 G HA2 0.104 4.066 3.960 0.003 0.000 0.242 156 G HA3 0.104 4.066 3.960 0.003 0.000 0.242 156 G C -1.561 173.315 174.900 -0.040 0.000 1.247 156 G CA -0.997 44.077 45.100 -0.044 0.000 0.840 156 G HN 0.659 nan 8.290 nan 0.000 0.578 157 P HA -0.073 nan 4.420 nan 0.000 0.221 157 P C 0.829 178.127 177.300 -0.004 0.000 1.145 157 P CA 1.159 64.248 63.100 -0.018 0.000 0.795 157 P CB 0.382 32.075 31.700 -0.013 0.000 0.775 158 K N -0.481 119.921 120.400 0.004 0.000 2.469 158 K HA 0.165 4.487 4.320 0.003 0.000 0.204 158 K C 0.491 177.107 176.600 0.027 0.000 1.047 158 K CA -0.175 56.120 56.287 0.014 0.000 1.072 158 K CB 0.682 33.190 32.500 0.012 0.000 0.863 158 K HN 0.288 nan 8.250 nan 0.000 0.530 159 E N 2.682 122.899 120.200 0.028 0.000 2.259 159 E HA 0.162 4.513 4.350 0.003 0.000 0.281 159 E C -2.442 174.209 176.600 0.084 0.000 1.037 159 E CA -2.117 54.312 56.400 0.049 0.000 0.854 159 E CB 0.903 30.630 29.700 0.045 0.000 1.051 159 E HN -0.149 nan 8.360 nan 0.000 0.409 160 P HA -0.062 nan 4.420 nan 0.000 0.266 160 P C -0.097 177.320 177.300 0.195 0.000 1.195 160 P CA 0.053 63.229 63.100 0.127 0.000 0.768 160 P CB 0.306 32.061 31.700 0.092 0.000 0.838 161 F N 4.004 124.007 119.950 0.089 0.000 2.120 161 F HA -0.229 4.300 4.527 0.002 0.000 0.300 161 F C 2.276 178.161 175.800 0.142 0.000 1.095 161 F CA 1.717 59.806 58.000 0.149 0.000 1.249 161 F CB -0.192 38.870 39.000 0.103 0.000 0.995 161 F HN 0.185 nan 8.300 nan 0.000 0.480 162 R N 0.984 121.530 120.500 0.077 0.000 2.096 162 R HA -0.154 4.188 4.340 0.003 0.000 0.235 162 R C 1.788 178.047 176.300 -0.070 0.000 1.127 162 R CA 2.132 58.207 56.100 -0.043 0.000 0.968 162 R CB -1.085 29.233 30.300 0.030 0.000 0.861 162 R HN 0.250 nan 8.270 nan 0.000 0.440 163 D N -0.988 119.415 120.400 0.006 0.000 2.117 163 D HA -0.176 4.466 4.640 0.003 0.000 0.198 163 D C 1.591 177.917 176.300 0.043 0.000 0.982 163 D CA 1.268 55.285 54.000 0.027 0.000 0.828 163 D CB -0.484 40.351 40.800 0.057 0.000 0.967 163 D HN 0.309 nan 8.370 nan 0.000 0.464 164 Y N 1.693 121.934 120.300 -0.098 0.000 2.200 164 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 164 Y C 2.066 177.892 175.900 -0.125 0.000 1.137 164 Y CA 0.864 58.905 58.100 -0.098 0.000 1.163 164 Y CB -0.561 37.823 38.460 -0.126 0.000 0.988 164 Y HN -0.201 nan 8.280 nan 0.000 0.518 165 V N 1.029 120.611 119.914 -0.554 0.000 2.332 165 V HA -0.310 3.812 4.120 0.003 0.000 0.248 165 V C 2.096 178.117 176.094 -0.122 0.000 1.055 165 V CA 2.320 64.300 62.300 -0.533 0.000 1.038 165 V CB -0.704 30.809 31.823 -0.516 0.000 0.651 165 V HN 0.377 nan 8.190 nan 0.000 0.450 166 D N -0.320 120.030 120.400 -0.084 0.000 2.117 166 D HA -0.121 4.521 4.640 0.003 0.000 0.197 166 D C 2.423 178.755 176.300 0.053 0.000 0.987 166 D CA 1.118 55.120 54.000 0.003 0.000 0.829 166 D CB -0.266 40.526 40.800 -0.013 0.000 0.961 166 D HN 0.395 nan 8.370 nan 0.000 0.460 167 R N -0.383 120.141 120.500 0.041 0.000 2.081 167 R HA -0.096 4.246 4.340 0.003 0.000 0.235 167 R C 2.321 178.658 176.300 0.062 0.000 1.131 167 R CA 0.670 56.806 56.100 0.061 0.000 0.960 167 R CB -0.560 29.799 30.300 0.098 0.000 0.856 167 R HN 0.191 nan 8.270 nan 0.000 0.436 168 F N 0.460 120.323 119.950 -0.144 0.000 2.095 168 F HA -0.267 4.262 4.527 0.002 0.000 0.298 168 F C 1.854 177.551 175.800 -0.172 0.000 1.104 168 F CA 1.569 59.447 58.000 -0.204 0.000 1.232 168 F CB -0.295 38.443 39.000 -0.437 0.000 0.987 168 F HN -0.052 nan 8.300 nan 0.000 0.475 169 Y N 0.377 120.733 120.300 0.094 0.000 2.439 169 Y HA -0.144 4.407 4.550 0.002 0.000 0.292 169 Y C 2.450 178.323 175.900 -0.044 0.000 1.130 169 Y CA 1.570 59.686 58.100 0.027 0.000 1.254 169 Y CB -0.427 38.049 38.460 0.027 0.000 1.000 169 Y HN 0.059 nan 8.280 nan 0.000 0.554 170 K N -0.545 119.898 120.400 0.072 0.000 2.057 170 K HA -0.142 4.179 4.320 0.003 0.000 0.206 170 K C 1.825 178.398 176.600 -0.046 0.000 1.050 170 K CA 1.814 58.113 56.287 0.020 0.000 0.935 170 K CB -0.131 32.379 32.500 0.017 0.000 0.715 170 K HN 0.143 nan 8.250 nan 0.000 0.439 171 T N 1.627 116.113 114.554 -0.113 0.000 2.867 171 T HA -0.105 4.247 4.350 0.003 0.000 0.268 171 T C 1.571 176.143 174.700 -0.212 0.000 1.057 171 T CA 0.805 62.805 62.100 -0.167 0.000 1.136 171 T CB -0.074 68.656 68.868 -0.230 0.000 0.874 171 T HN 0.100 nan 8.240 nan 0.000 0.466 172 L N 1.212 122.260 121.223 -0.292 0.000 2.093 172 L HA 0.114 4.456 4.340 0.003 0.000 0.208 172 L C 2.419 179.205 176.870 -0.140 0.000 1.085 172 L CA 1.574 56.237 54.840 -0.294 0.000 0.755 172 L CB -0.468 41.304 42.059 -0.480 0.000 0.904 172 L HN 0.049 nan 8.230 nan 0.000 0.435 173 R N -0.903 119.557 120.500 -0.067 0.000 2.120 173 R HA -0.088 4.254 4.340 0.003 0.000 0.234 173 R C 2.114 178.396 176.300 -0.030 0.000 1.123 173 R CA 1.086 57.177 56.100 -0.015 0.000 0.975 173 R CB -0.448 29.865 30.300 0.022 0.000 0.866 173 R HN 0.472 nan 8.270 nan 0.000 0.446 174 A N 0.977 123.769 122.820 -0.046 0.000 2.125 174 A HA -0.132 4.190 4.320 0.003 0.000 0.219 174 A C 1.323 178.883 177.584 -0.041 0.000 1.156 174 A CA 1.267 53.279 52.037 -0.041 0.000 0.671 174 A CB -0.014 18.957 19.000 -0.048 0.000 0.794 174 A HN 0.175 nan 8.150 nan 0.000 0.459 175 E N -0.952 119.217 120.200 -0.052 0.000 2.481 175 E HA 0.116 4.467 4.350 0.003 0.000 0.198 175 E C -0.308 176.274 176.600 -0.031 0.000 1.027 175 E CA -0.006 56.368 56.400 -0.043 0.000 0.900 175 E CB 0.159 29.825 29.700 -0.057 0.000 0.993 175 E HN 0.574 nan 8.360 nan 0.000 0.482 176 Q N -0.083 119.701 119.800 -0.027 0.000 2.435 176 Q HA -0.206 4.136 4.340 0.003 0.000 0.312 176 Q C -0.220 175.768 176.000 -0.020 0.000 1.333 176 Q CA 0.845 56.638 55.803 -0.017 0.000 0.883 176 Q CB -2.275 26.455 28.738 -0.012 0.000 1.170 176 Q HN 0.346 nan 8.270 nan 0.000 0.443 177 A N 0.347 123.149 122.820 -0.030 0.000 2.511 177 A HA 0.469 4.791 4.320 0.003 0.000 0.242 177 A C 0.903 178.464 177.584 -0.037 0.000 1.069 177 A CA 0.266 52.282 52.037 -0.035 0.000 0.763 177 A CB 0.354 19.322 19.000 -0.054 0.000 1.001 177 A HN 0.674 nan 8.150 nan 0.000 0.498 178 S N 1.352 117.018 115.700 -0.057 0.000 2.641 178 S HA 0.176 4.648 4.470 0.003 0.000 0.261 178 S C 1.063 175.598 174.600 -0.109 0.000 1.257 178 S CA 0.413 58.566 58.200 -0.077 0.000 0.983 178 S CB 0.491 63.635 63.200 -0.095 0.000 0.990 178 S HN 0.792 nan 8.310 nan 0.000 0.572 179 Q N 0.426 120.158 119.800 -0.114 0.000 2.050 179 Q HA -0.124 4.217 4.340 0.003 0.000 0.202 179 Q C 1.945 177.802 176.000 -0.239 0.000 0.980 179 Q CA 1.945 57.675 55.803 -0.122 0.000 0.840 179 Q CB -0.543 28.137 28.738 -0.096 0.000 0.898 179 Q HN 0.754 nan 8.270 nan 0.000 0.424 180 E N -0.600 119.376 120.200 -0.375 0.000 2.085 180 E HA -0.130 4.222 4.350 0.003 0.000 0.194 180 E C 2.053 178.000 176.600 -1.088 0.000 0.994 180 E CA 1.366 57.310 56.400 -0.760 0.000 0.801 180 E CB -0.258 28.939 29.700 -0.840 0.000 0.743 180 E HN 0.278 nan 8.360 nan 0.000 0.453 181 V N 1.483 121.007 119.914 -0.650 0.000 2.407 181 V HA -0.243 3.879 4.120 0.003 0.000 0.248 181 V C 2.269 178.300 176.094 -0.105 0.000 1.055 181 V CA 1.689 63.831 62.300 -0.263 0.000 1.049 181 V CB -0.355 31.441 31.823 -0.044 0.000 0.662 181 V HN 0.218 nan 8.190 nan 0.000 0.455 182 K N 0.146 120.472 120.400 -0.123 0.000 2.057 182 K HA -0.172 4.150 4.320 0.003 0.000 0.207 182 K C 2.073 178.681 176.600 0.014 0.000 1.049 182 K CA 1.632 57.903 56.287 -0.026 0.000 0.931 182 K CB -0.316 32.213 32.500 0.048 0.000 0.714 182 K HN 0.410 nan 8.250 nan 0.000 0.440 183 N N -0.017 118.631 118.700 -0.086 0.000 2.084 183 N HA -0.134 4.608 4.740 0.003 0.000 0.190 183 N C 0.648 176.216 175.510 0.096 0.000 1.030 183 N CA 0.825 53.852 53.050 -0.038 0.000 0.849 183 N CB -0.216 38.183 38.487 -0.147 0.000 1.012 183 N HN 0.133 nan 8.380 nan 0.000 0.423 187 E N 1.733 122.010 120.200 0.128 0.000 2.152 187 E HA -0.042 4.309 4.350 0.003 0.000 0.192 187 E C 2.092 178.756 176.600 0.106 0.000 0.983 187 E CA 1.832 58.302 56.400 0.117 0.000 0.818 187 E CB 0.059 29.846 29.700 0.146 0.000 0.758 187 E HN 0.704 nan 8.360 nan 0.000 0.467 188 T N -0.756 113.876 114.554 0.129 0.000 3.608 188 T HA 0.070 4.422 4.350 0.003 0.000 0.213 188 T C 1.983 176.763 174.700 0.134 0.000 0.897 188 T CA -0.272 61.899 62.100 0.117 0.000 1.533 188 T CB -0.721 68.215 68.868 0.115 0.000 1.504 188 T HN -0.032 nan 8.240 nan 0.000 0.446 189 L N 0.796 122.135 121.223 0.194 0.000 2.081 189 L HA -0.034 4.307 4.340 0.003 0.000 0.212 189 L C 2.777 179.794 176.870 0.245 0.000 1.080 189 L CA 1.169 56.173 54.840 0.273 0.000 0.754 189 L CB -0.736 41.550 42.059 0.378 0.000 0.893 189 L HN 0.273 nan 8.230 nan 0.000 0.433 190 L N -0.669 120.536 121.223 -0.030 0.000 2.083 190 L HA -0.166 4.175 4.340 0.003 0.000 0.209 190 L C 2.280 179.193 176.870 0.071 0.000 1.083 190 L CA 1.588 56.163 54.840 -0.441 0.000 0.752 190 L CB -0.240 41.386 42.059 -0.722 0.000 0.899 190 L HN -0.074 nan 8.230 nan 0.000 0.433 191 V N -0.781 119.190 119.914 0.094 0.000 2.346 191 V HA -0.246 3.876 4.120 0.003 0.000 0.244 191 V C 2.434 178.598 176.094 0.116 0.000 1.037 191 V CA 1.787 64.160 62.300 0.122 0.000 1.029 191 V CB -0.598 31.271 31.823 0.077 0.000 0.663 191 V HN 0.511 nan 8.190 nan 0.000 0.454 192 Q N 0.250 120.117 119.800 0.112 0.000 2.226 192 Q HA -0.146 4.196 4.340 0.003 0.000 0.204 192 Q C 1.432 177.495 176.000 0.104 0.000 0.975 192 Q CA 1.335 57.195 55.803 0.096 0.000 0.866 192 Q CB -0.162 28.632 28.738 0.093 0.000 0.915 192 Q HN 0.574 nan 8.270 nan 0.000 0.440 193 N N -0.241 118.559 118.700 0.166 0.000 2.270 193 N HA 0.160 4.902 4.740 0.003 0.000 0.198 193 N C -0.567 174.932 175.510 -0.017 0.000 1.117 193 N CA 0.114 53.255 53.050 0.151 0.000 0.845 193 N CB 0.493 39.173 38.487 0.320 0.000 0.980 193 N HN 0.146 nan 8.380 nan 0.000 0.486 194 A N 0.991 123.818 122.820 0.011 0.000 2.332 194 A HA 0.339 4.661 4.320 0.003 0.000 0.258 194 A C 0.597 178.115 177.584 -0.110 0.000 1.087 194 A CA -0.628 51.343 52.037 -0.110 0.000 0.802 194 A CB 0.140 19.223 19.000 0.139 0.000 1.042 194 A HN 0.411 nan 8.150 nan 0.000 0.489 195 N N 1.148 119.771 118.700 -0.129 0.000 2.326 195 N HA 0.206 4.948 4.740 0.003 0.000 0.239 195 N C -2.380 173.105 175.510 -0.040 0.000 1.301 195 N CA -1.387 51.616 53.050 -0.078 0.000 0.909 195 N CB -0.487 37.958 38.487 -0.069 0.000 1.156 195 N HN 0.177 nan 8.380 nan 0.000 0.462 196 P HA -0.186 nan 4.420 nan 0.000 0.215 196 P C 0.468 177.754 177.300 -0.024 0.000 1.163 196 P CA 1.644 64.731 63.100 -0.022 0.000 0.894 196 P CB 0.101 31.791 31.700 -0.018 0.000 0.791 197 D N -1.310 119.075 120.400 -0.025 0.000 2.087 197 D HA -0.162 4.480 4.640 0.003 0.000 0.192 197 D C 2.143 178.416 176.300 -0.045 0.000 0.993 197 D CA 1.135 55.117 54.000 -0.029 0.000 0.828 197 D CB -1.280 39.506 40.800 -0.023 0.000 0.968 197 D HN 0.155 nan 8.370 nan 0.000 0.448 198 c N 1.230 119.799 118.600 -0.052 0.000 2.440 198 c HA -0.044 4.528 4.570 0.003 0.000 0.278 198 c C 2.530 176.565 174.090 -0.092 0.000 1.295 198 c CA 0.784 57.053 56.329 -0.101 0.000 1.738 198 c CB -0.878 41.567 42.510 -0.108 0.000 1.987 198 c HN 0.236 nan 8.230 nan 0.000 0.492 199 K N -0.074 120.300 120.400 -0.044 0.000 2.063 199 K HA -0.157 4.165 4.320 0.003 0.000 0.208 199 K C 1.927 178.510 176.600 -0.028 0.000 1.048 199 K CA 2.189 58.463 56.287 -0.021 0.000 0.928 199 K CB -0.255 32.242 32.500 -0.005 0.000 0.713 199 K HN 0.568 nan 8.250 nan 0.000 0.442 200 T N 1.429 115.963 114.554 -0.032 0.000 2.737 200 T HA -0.093 4.258 4.350 0.003 0.000 0.265 200 T C 1.838 176.514 174.700 -0.039 0.000 1.038 200 T CA 1.477 63.559 62.100 -0.029 0.000 1.144 200 T CB -0.156 68.697 68.868 -0.026 0.000 0.866 200 T HN 0.186 nan 8.240 nan 0.000 0.434 201 I N 0.897 121.432 120.570 -0.058 0.000 2.163 201 I HA -0.154 4.018 4.170 0.003 0.000 0.243 201 I C 2.291 178.362 176.117 -0.077 0.000 1.085 201 I CA 1.287 62.544 61.300 -0.072 0.000 1.347 201 I CB -0.459 37.480 38.000 -0.101 0.000 1.044 201 I HN 0.200 nan 8.210 nan 0.000 0.408 202 L N 0.209 121.377 121.223 -0.092 0.000 2.083 202 L HA -0.184 4.157 4.340 0.003 0.000 0.209 202 L C 2.589 179.439 176.870 -0.032 0.000 1.083 202 L CA 1.098 55.891 54.840 -0.078 0.000 0.752 202 L CB -0.641 41.371 42.059 -0.079 0.000 0.899 202 L HN 0.185 nan 8.230 nan 0.000 0.433 203 K N 0.494 120.882 120.400 -0.021 0.000 2.148 203 K HA -0.037 4.285 4.320 0.003 0.000 0.204 203 K C 1.928 178.522 176.600 -0.009 0.000 1.050 203 K CA 1.271 57.554 56.287 -0.006 0.000 0.942 203 K CB -0.296 32.203 32.500 -0.003 0.000 0.724 203 K HN 0.239 nan 8.250 nan 0.000 0.446 204 A N 0.781 123.591 122.820 -0.018 0.000 2.255 204 A HA 0.037 4.359 4.320 0.003 0.000 0.206 204 A C 1.877 179.452 177.584 -0.016 0.000 1.193 204 A CA 0.469 52.496 52.037 -0.017 0.000 0.794 204 A CB -0.472 18.515 19.000 -0.021 0.000 0.794 204 A HN 0.146 nan 8.150 nan 0.000 0.481 205 L N -1.450 119.764 121.223 -0.016 0.000 2.354 205 L HA 0.281 4.622 4.340 0.003 0.000 0.212 205 L C 1.399 178.268 176.870 -0.002 0.000 1.091 205 L CA 0.557 55.389 54.840 -0.013 0.000 0.828 205 L CB -0.504 41.544 42.059 -0.018 0.000 0.973 205 L HN 0.580 nan 8.230 nan 0.000 0.461 206 G N 0.663 109.465 108.800 0.003 0.000 2.796 206 G HA2 -0.162 3.800 3.960 0.003 0.000 0.571 206 G HA3 -0.162 3.800 3.960 0.003 0.000 0.571 206 G C -2.551 172.360 174.900 0.018 0.000 1.370 206 G CA -0.775 44.331 45.100 0.010 0.000 0.856 206 G HN 0.066 nan 8.290 nan 0.000 0.538 207 P HA 0.413 nan 4.420 nan 0.000 0.272 207 P C 1.116 178.436 177.300 0.033 0.000 1.223 207 P CA 1.540 64.660 63.100 0.033 0.000 0.784 207 P CB 0.665 32.385 31.700 0.034 0.000 0.923 208 G N 0.617 109.443 108.800 0.044 0.000 2.184 208 G HA2 -0.196 3.766 3.960 0.003 0.000 0.264 208 G HA3 -0.196 3.766 3.960 0.003 0.000 0.264 208 G C 0.451 175.371 174.900 0.033 0.000 0.975 208 G CA 0.170 45.294 45.100 0.040 0.000 0.642 208 G HN 0.915 nan 8.290 nan 0.000 0.536 209 A N 0.944 123.783 122.820 0.031 0.000 2.488 209 A HA 0.604 4.926 4.320 0.003 0.000 0.249 209 A C 1.121 178.726 177.584 0.034 0.000 1.083 209 A CA 1.254 53.306 52.037 0.025 0.000 0.768 209 A CB 0.058 19.068 19.000 0.018 0.000 1.017 209 A HN 1.813 nan 8.150 nan 0.000 0.496 210 T N 0.871 115.442 114.554 0.029 0.000 2.828 210 T HA 0.289 4.641 4.350 0.003 0.000 0.290 210 T C 1.157 175.885 174.700 0.047 0.000 1.019 210 T CA -0.082 62.038 62.100 0.034 0.000 1.031 210 T CB 0.515 69.396 68.868 0.021 0.000 1.001 210 T HN 0.753 nan 8.240 nan 0.000 0.531 211 L N 0.751 122.007 121.223 0.055 0.000 2.079 211 L HA -0.013 4.329 4.340 0.003 0.000 0.210 211 L C 2.364 179.279 176.870 0.076 0.000 1.081 211 L CA 1.906 56.792 54.840 0.078 0.000 0.752 211 L CB -1.184 40.902 42.059 0.045 0.000 0.896 211 L HN 0.791 nan 8.230 nan 0.000 0.433 212 E N 0.155 120.377 120.200 0.037 0.000 2.077 212 E HA -0.117 4.234 4.350 0.003 0.000 0.193 212 E C 0.995 177.615 176.600 0.033 0.000 0.989 212 E CA 1.000 57.418 56.400 0.029 0.000 0.800 212 E CB -0.247 29.458 29.700 0.009 0.000 0.746 212 E HN 0.641 nan 8.360 nan 0.000 0.452 217 A N 0.395 123.166 122.820 -0.081 0.000 1.933 217 A HA -0.014 4.308 4.320 0.003 0.000 0.218 217 A C 1.900 179.391 177.584 -0.155 0.000 1.175 217 A CA 1.706 53.674 52.037 -0.115 0.000 0.628 217 A CB -0.810 18.107 19.000 -0.138 0.000 0.814 217 A HN 0.651 nan 8.150 nan 0.000 0.444 218 c N 0.780 119.231 118.600 -0.248 0.000 2.778 218 c HA 0.262 4.833 4.570 0.003 0.000 0.294 218 c C 0.927 174.984 174.090 -0.055 0.000 1.331 218 c CA -0.485 55.694 56.329 -0.249 0.000 1.741 218 c CB -1.900 40.233 42.510 -0.627 0.000 2.106 218 c HN 0.740 nan 8.230 nan 0.000 0.603 219 Q N 1.124 120.921 119.800 -0.006 0.000 2.395 219 Q HA 0.492 4.834 4.340 0.003 0.000 0.271 219 Q C 0.201 176.226 176.000 0.041 0.000 1.026 219 Q CA 0.850 56.684 55.803 0.053 0.000 0.900 219 Q CB 0.736 29.497 28.738 0.039 0.000 1.266 219 Q HN 0.439 nan 8.270 nan 0.000 0.430 220 G N 0.000 108.835 108.800 0.058 0.000 5.446 220 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 220 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 220 G CA 0.000 45.126 45.100 0.043 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925