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 3hus_1_D DATA FIRST_RESID 130 DATA SEQUENCE VQHIQLLQKN VRAQLVDMKR LEVDIDIKIR SCRGSCSRAL AREVDLKDYE DATA SEQUENCE DQQKQLEQVI A 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 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V C 0.000 176.130 176.094 0.060 0.000 1.182 130 V CA 0.000 62.338 62.300 0.064 0.000 1.235 130 V CB 0.000 31.844 31.823 0.036 0.000 1.184 131 Q N 0.289 120.119 119.800 0.051 0.000 2.226 131 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 131 Q C 2.023 177.986 176.000 -0.060 0.000 0.975 131 Q CA 2.306 58.097 55.803 -0.021 0.000 0.866 131 Q CB -0.004 28.693 28.738 -0.068 0.000 0.915 131 Q HN 0.857 nan 8.270 nan 0.000 0.440 132 H N -0.718 118.353 119.070 0.002 0.000 2.389 132 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 132 H C 1.705 177.034 175.328 0.002 0.000 1.081 132 H CA 1.588 57.637 56.048 0.002 0.000 1.345 132 H CB 0.148 29.911 29.762 0.002 0.000 1.393 132 H HN 0.204 nan 8.280 nan 0.000 0.520 133 I N 0.555 121.196 120.570 0.119 0.000 2.226 133 I HA -0.265 3.905 4.170 0.000 0.000 0.245 133 I C 2.254 178.393 176.117 0.036 0.000 1.100 133 I CA 1.346 62.685 61.300 0.064 0.000 1.374 133 I CB -0.326 37.702 38.000 0.047 0.000 1.057 133 I HN 0.279 nan 8.210 nan 0.000 0.413 134 Q N -0.257 119.556 119.800 0.023 0.000 2.135 134 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 134 Q C 2.315 178.316 176.000 0.001 0.000 0.981 134 Q CA 1.495 57.302 55.803 0.007 0.000 0.856 134 Q CB -0.308 28.428 28.738 -0.003 0.000 0.902 134 Q HN 0.400 nan 8.270 nan 0.000 0.425 135 L N 0.205 121.425 121.223 -0.005 0.000 2.109 135 L HA -0.140 4.200 4.340 0.000 0.000 0.207 135 L C 1.954 178.830 176.870 0.010 0.000 1.086 135 L CA 1.201 56.036 54.840 -0.009 0.000 0.760 135 L CB -0.278 41.762 42.059 -0.031 0.000 0.910 135 L HN 0.216 nan 8.230 nan 0.000 0.437 136 L N -0.713 120.525 121.223 0.025 0.000 2.093 136 L HA -0.213 4.127 4.340 0.000 0.000 0.208 136 L C 2.527 179.409 176.870 0.021 0.000 1.085 136 L CA 1.670 56.526 54.840 0.028 0.000 0.755 136 L CB -1.076 41.006 42.059 0.038 0.000 0.904 136 L HN 0.479 nan 8.230 nan 0.000 0.435 137 Q N -0.584 119.227 119.800 0.018 0.000 2.124 137 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 137 Q C 2.192 178.200 176.000 0.013 0.000 0.977 137 Q CA 1.554 57.365 55.803 0.015 0.000 0.850 137 Q CB -0.035 28.711 28.738 0.013 0.000 0.901 137 Q HN 0.382 nan 8.270 nan 0.000 0.429 138 K N 0.394 120.800 120.400 0.010 0.000 2.103 138 K HA -0.119 4.201 4.320 0.000 0.000 0.204 138 K C 1.555 178.161 176.600 0.011 0.000 1.052 138 K CA 1.025 57.317 56.287 0.008 0.000 0.945 138 K CB 0.172 32.673 32.500 0.003 0.000 0.722 138 K HN 0.133 nan 8.250 nan 0.000 0.443 139 N N 0.760 119.468 118.700 0.013 0.000 2.171 139 N HA -0.132 4.608 4.740 0.000 0.000 0.184 139 N C 1.905 177.426 175.510 0.019 0.000 1.021 139 N CA 1.623 54.682 53.050 0.015 0.000 0.854 139 N CB -0.175 38.322 38.487 0.016 0.000 0.994 139 N HN 0.227 nan 8.380 nan 0.000 0.426 140 V N -0.523 119.404 119.914 0.021 0.000 2.548 140 V HA 0.011 4.131 4.120 0.000 0.000 0.249 140 V C 2.325 178.436 176.094 0.029 0.000 1.055 140 V CA 1.231 63.546 62.300 0.024 0.000 1.065 140 V CB -0.532 31.303 31.823 0.021 0.000 0.681 140 V HN 0.096 nan 8.190 nan 0.000 0.462 141 R N 0.711 121.226 120.500 0.025 0.000 2.090 141 R HA 0.067 4.407 4.340 0.000 0.000 0.228 141 R C 2.303 178.620 176.300 0.027 0.000 1.110 141 R CA 1.392 57.509 56.100 0.027 0.000 0.973 141 R CB -0.469 29.843 30.300 0.020 0.000 0.869 141 R HN 0.581 nan 8.270 nan 0.000 0.440 142 A N 0.225 123.058 122.820 0.022 0.000 1.968 142 A HA -0.169 4.151 4.320 0.000 0.000 0.217 142 A C 1.962 179.560 177.584 0.023 0.000 1.169 142 A CA 1.076 53.124 52.037 0.018 0.000 0.638 142 A CB -0.321 18.686 19.000 0.013 0.000 0.812 142 A HN 0.453 nan 8.150 nan 0.000 0.446 143 Q N -0.659 119.160 119.800 0.031 0.000 2.187 143 Q HA 0.037 4.377 4.340 0.000 0.000 0.199 143 Q C 1.866 177.906 176.000 0.066 0.000 0.957 143 Q CA 0.756 56.584 55.803 0.041 0.000 0.857 143 Q CB -0.135 28.627 28.738 0.040 0.000 0.929 143 Q HN 0.672 nan 8.270 nan 0.000 0.453 144 L N -0.411 120.858 121.223 0.077 0.000 2.093 144 L HA -0.161 4.179 4.340 0.000 0.000 0.208 144 L C 2.191 179.116 176.870 0.092 0.000 1.085 144 L CA 0.642 55.560 54.840 0.130 0.000 0.755 144 L CB -0.129 42.001 42.059 0.117 0.000 0.904 144 L HN 0.126 nan 8.230 nan 0.000 0.435 145 V N -0.692 119.246 119.914 0.040 0.000 2.453 145 V HA -0.251 3.869 4.120 0.000 0.000 0.247 145 V C 2.098 178.178 176.094 -0.023 0.000 1.048 145 V CA 1.809 64.110 62.300 0.001 0.000 1.049 145 V CB -0.390 31.434 31.823 0.002 0.000 0.672 145 V HN 0.430 nan 8.190 nan 0.000 0.457 146 D N -0.394 120.004 120.400 -0.003 0.000 2.144 146 D HA -0.140 4.500 4.640 0.000 0.000 0.200 146 D C 2.098 178.383 176.300 -0.025 0.000 0.978 146 D CA 1.213 55.207 54.000 -0.011 0.000 0.833 146 D CB -0.035 40.769 40.800 0.006 0.000 0.961 146 D HN 0.155 nan 8.370 nan 0.000 0.470 147 M N -0.024 119.575 119.600 -0.001 0.000 2.288 147 M HA -0.020 4.460 4.480 0.000 0.000 0.266 147 M C 2.082 178.229 176.300 -0.256 0.000 1.072 147 M CA 0.798 56.098 55.300 0.001 0.000 1.132 147 M CB -0.512 32.216 32.600 0.213 0.000 1.386 147 M HN 0.038 nan 8.290 nan 0.000 0.432 148 K N 0.208 120.376 120.400 -0.387 0.000 2.097 148 K HA -0.113 4.207 4.320 0.000 0.000 0.205 148 K C 2.038 178.442 176.600 -0.327 0.000 1.050 148 K CA 1.106 57.020 56.287 -0.623 0.000 0.938 148 K CB 0.161 32.424 32.500 -0.396 0.000 0.718 148 K HN 0.212 nan 8.250 nan 0.000 0.442 149 R N 0.176 120.566 120.500 -0.183 0.000 2.115 149 R HA -0.092 4.248 4.340 0.000 0.000 0.230 149 R C 2.270 178.510 176.300 -0.099 0.000 1.111 149 R CA 0.815 56.847 56.100 -0.114 0.000 0.976 149 R CB -0.206 30.052 30.300 -0.070 0.000 0.870 149 R HN 0.138 nan 8.270 nan 0.000 0.445 150 L N 1.283 122.446 121.223 -0.099 0.000 2.093 150 L HA -0.101 4.239 4.340 0.000 0.000 0.208 150 L C 2.047 178.878 176.870 -0.065 0.000 1.085 150 L CA 1.782 56.585 54.840 -0.061 0.000 0.755 150 L CB -0.244 41.796 42.059 -0.032 0.000 0.904 150 L HN 0.066 nan 8.230 nan 0.000 0.435 151 E N -0.648 119.482 120.200 -0.117 0.000 2.110 151 E HA -0.153 4.197 4.350 0.000 0.000 0.193 151 E C 2.190 178.747 176.600 -0.072 0.000 0.988 151 E CA 1.543 57.889 56.400 -0.091 0.000 0.804 151 E CB -0.105 29.497 29.700 -0.164 0.000 0.745 151 E HN 0.414 nan 8.360 nan 0.000 0.458 152 V N 1.162 121.019 119.914 -0.096 0.000 2.379 152 V HA -0.203 3.917 4.120 0.000 0.000 0.245 152 V C 2.163 178.232 176.094 -0.043 0.000 1.044 152 V CA 1.838 64.099 62.300 -0.064 0.000 1.036 152 V CB -0.462 31.318 31.823 -0.072 0.000 0.664 152 V HN 0.167 nan 8.190 nan 0.000 0.453 153 D N 0.408 120.782 120.400 -0.044 0.000 2.117 153 D HA -0.162 4.478 4.640 0.000 0.000 0.197 153 D C 1.918 178.206 176.300 -0.020 0.000 0.987 153 D CA 1.534 55.517 54.000 -0.029 0.000 0.829 153 D CB -0.154 40.629 40.800 -0.029 0.000 0.961 153 D HN 0.440 nan 8.370 nan 0.000 0.460 154 I N -0.052 120.506 120.570 -0.019 0.000 2.439 154 I HA -0.147 4.023 4.170 0.000 0.000 0.251 154 I C 1.922 178.035 176.117 -0.007 0.000 1.139 154 I CA 0.994 62.289 61.300 -0.009 0.000 1.438 154 I CB -0.218 37.780 38.000 -0.003 0.000 1.085 154 I HN 0.034 nan 8.210 nan 0.000 0.427 155 D N 1.423 121.817 120.400 -0.010 0.000 2.117 155 D HA -0.169 4.471 4.640 0.000 0.000 0.197 155 D C 2.109 178.405 176.300 -0.007 0.000 0.987 155 D CA 1.498 55.494 54.000 -0.007 0.000 0.829 155 D CB 0.002 40.797 40.800 -0.009 0.000 0.961 155 D HN 0.290 nan 8.370 nan 0.000 0.460 156 I N -0.069 120.495 120.570 -0.011 0.000 2.252 156 I HA -0.166 4.004 4.170 0.000 0.000 0.245 156 I C 2.383 178.496 176.117 -0.007 0.000 1.102 156 I CA 0.865 62.160 61.300 -0.009 0.000 1.385 156 I CB -0.153 37.840 38.000 -0.012 0.000 1.064 156 I HN -0.035 nan 8.210 nan 0.000 0.414 157 K N 0.651 121.047 120.400 -0.007 0.000 2.155 157 K HA -0.011 4.309 4.320 0.000 0.000 0.203 157 K C 2.130 178.728 176.600 -0.003 0.000 1.052 157 K CA 1.142 57.426 56.287 -0.005 0.000 0.948 157 K CB 0.003 32.500 32.500 -0.005 0.000 0.728 157 K HN 0.312 nan 8.250 nan 0.000 0.448 158 I N 0.599 121.168 120.570 -0.002 0.000 2.252 158 I HA -0.247 3.923 4.170 0.000 0.000 0.245 158 I C 2.627 178.745 176.117 0.000 0.000 1.102 158 I CA 0.993 62.293 61.300 0.000 0.000 1.385 158 I CB -0.136 37.865 38.000 0.002 0.000 1.064 158 I HN 0.129 nan 8.210 nan 0.000 0.414 159 R N 0.835 121.334 120.500 -0.001 0.000 2.115 159 R HA -0.140 4.200 4.340 0.000 0.000 0.230 159 R C 2.287 178.586 176.300 -0.001 0.000 1.111 159 R CA 1.580 57.679 56.100 -0.001 0.000 0.976 159 R CB -0.076 30.223 30.300 -0.001 0.000 0.870 159 R HN 0.402 nan 8.270 nan 0.000 0.445 160 S N -1.329 114.370 115.700 -0.002 0.000 2.603 160 S HA -0.053 4.417 4.470 0.000 0.000 0.229 160 S C 1.383 175.982 174.600 -0.001 0.000 0.972 160 S CA 0.398 58.597 58.200 -0.002 0.000 0.935 160 S CB -0.222 62.976 63.200 -0.003 0.000 0.769 160 S HN 0.388 nan 8.310 nan 0.000 0.536 161 C N 0.731 120.030 119.300 -0.001 0.000 2.906 161 C HA 0.421 4.881 4.460 0.000 0.000 0.274 161 C C 2.408 177.398 174.990 0.000 0.000 1.257 161 C CA -0.580 58.438 59.018 -0.000 0.000 1.695 161 C CB -1.360 26.380 27.740 0.000 0.000 1.958 161 C HN 0.682 nan 8.230 nan 0.000 0.619 162 R N 1.567 122.067 120.500 0.000 0.000 2.092 162 R HA -0.051 4.289 4.340 0.000 0.000 0.231 162 R C 1.864 178.164 176.300 0.000 0.000 1.119 162 R CA 1.567 57.667 56.100 0.000 0.000 0.970 162 R CB -0.298 30.002 30.300 0.000 0.000 0.864 162 R HN 0.519 nan 8.270 nan 0.000 0.440 163 G N -1.064 107.736 108.800 -0.000 0.000 3.448 163 G HA2 0.010 3.970 3.960 0.000 0.000 0.261 163 G HA3 0.010 3.970 3.960 0.000 0.000 0.261 163 G C 0.585 175.485 174.900 -0.000 0.000 1.173 163 G CA 0.327 45.426 45.100 -0.000 0.000 0.835 163 G HN 0.444 nan 8.290 nan 0.000 0.534 164 S N -2.082 113.618 115.700 -0.000 0.000 3.113 164 S HA 0.161 4.631 4.470 0.000 0.000 0.265 164 S C 0.733 175.333 174.600 0.000 0.000 1.079 164 S CA 0.035 58.235 58.200 -0.000 0.000 0.892 164 S CB 0.651 63.851 63.200 -0.000 0.000 0.880 164 S HN 0.159 nan 8.310 nan 0.000 0.444 165 C N 2.940 122.240 119.300 0.000 0.000 2.423 165 C HA 0.791 5.251 4.460 0.000 0.000 0.378 165 C C 2.422 177.412 174.990 0.001 0.000 1.244 165 C CA 0.075 59.093 59.018 0.001 0.000 1.978 165 C CB 1.372 29.113 27.740 0.001 0.000 2.252 165 C HN 0.696 nan 8.230 nan 0.000 0.526 166 S N 0.970 116.671 115.700 0.001 0.000 2.359 166 S HA -0.176 4.294 4.470 0.000 0.000 0.223 166 S C 0.520 175.120 174.600 0.001 0.000 1.039 166 S CA 1.219 59.419 58.200 0.001 0.000 1.042 166 S CB -0.302 62.898 63.200 0.001 0.000 0.915 166 S HN 0.909 nan 8.310 nan 0.000 0.439 167 R N -0.061 120.440 120.500 0.001 0.000 2.707 167 R HA 0.764 5.104 4.340 0.000 0.000 0.272 167 R C -1.488 174.813 176.300 0.002 0.000 1.011 167 R CA -0.655 55.446 56.100 0.002 0.000 0.893 167 R CB 1.374 31.675 30.300 0.002 0.000 1.233 167 R HN 0.175 nan 8.270 nan 0.000 0.464 168 A N 2.541 125.362 122.820 0.002 0.000 2.309 168 A HA 0.442 4.762 4.320 0.000 0.000 0.298 168 A C -0.535 177.051 177.584 0.003 0.000 1.165 168 A CA -0.772 51.266 52.037 0.002 0.000 0.821 168 A CB 0.814 19.815 19.000 0.002 0.000 1.102 168 A HN 0.678 nan 8.150 nan 0.000 0.500 169 L N 3.045 124.270 121.223 0.003 0.000 2.530 169 L HA 0.419 4.759 4.340 0.000 0.000 0.273 169 L C 0.788 177.661 176.870 0.005 0.000 1.141 169 L CA 0.426 55.269 54.840 0.004 0.000 0.905 169 L CB 0.244 42.306 42.059 0.005 0.000 1.202 169 L HN 0.747 nan 8.230 nan 0.000 0.473 170 A N 7.512 130.334 122.820 0.005 0.000 2.444 170 A HA 0.514 4.834 4.320 0.000 0.000 0.273 170 A C 0.158 177.746 177.584 0.007 0.000 1.136 170 A CA -0.219 51.821 52.037 0.005 0.000 0.799 170 A CB -0.236 18.767 19.000 0.005 0.000 1.081 170 A HN 0.843 nan 8.150 nan 0.000 0.509 171 R N 2.117 122.622 120.500 0.008 0.000 2.739 171 R HA 0.689 5.029 4.340 0.000 0.000 0.271 171 R C -1.435 174.873 176.300 0.013 0.000 1.010 171 R CA -0.901 55.205 56.100 0.011 0.000 0.897 171 R CB 1.409 31.717 30.300 0.013 0.000 1.236 171 R HN 0.476 nan 8.270 nan 0.000 0.466 172 E N 1.356 121.566 120.200 0.017 0.000 2.207 172 E HA 0.393 4.743 4.350 0.000 0.000 0.270 172 E C -0.734 175.883 176.600 0.028 0.000 0.927 172 E CA -1.050 55.361 56.400 0.019 0.000 0.799 172 E CB 2.733 32.444 29.700 0.019 0.000 1.172 172 E HN 0.387 nan 8.360 nan 0.000 0.404 173 V N 1.344 121.275 119.914 0.029 0.000 2.384 173 V HA 0.200 4.320 4.120 0.000 0.000 0.287 173 V C -0.349 175.778 176.094 0.055 0.000 1.020 173 V CA -0.839 61.485 62.300 0.040 0.000 0.850 173 V CB 1.525 33.361 31.823 0.021 0.000 0.987 173 V HN 0.505 nan 8.190 nan 0.000 0.436 174 D N 3.766 124.221 120.400 0.092 0.000 2.493 174 D HA 0.388 5.028 4.640 0.000 0.000 0.235 174 D C 0.534 176.940 176.300 0.177 0.000 1.117 174 D CA -0.367 53.695 54.000 0.103 0.000 0.930 174 D CB 1.401 42.249 40.800 0.079 0.000 1.010 174 D HN 0.280 nan 8.370 nan 0.000 0.514 175 L N 2.934 124.231 121.223 0.123 0.000 2.240 175 L HA 0.071 4.411 4.340 0.000 0.000 0.211 175 L C 2.249 179.205 176.870 0.143 0.000 1.106 175 L CA 1.073 55.993 54.840 0.133 0.000 0.793 175 L CB -0.459 41.632 42.059 0.052 0.000 0.927 175 L HN 0.370 nan 8.230 nan 0.000 0.446 176 K N -0.267 120.189 120.400 0.093 0.000 2.057 176 K HA -0.234 4.086 4.320 0.000 0.000 0.207 176 K C 1.728 178.361 176.600 0.055 0.000 1.049 176 K CA 1.713 58.037 56.287 0.062 0.000 0.931 176 K CB -0.002 32.520 32.500 0.037 0.000 0.714 176 K HN 0.195 nan 8.250 nan 0.000 0.440 177 D N -0.777 119.649 120.400 0.044 0.000 2.178 177 D HA -0.137 4.503 4.640 0.000 0.000 0.202 177 D C 1.482 177.734 176.300 -0.080 0.000 0.974 177 D CA 1.120 55.095 54.000 -0.041 0.000 0.841 177 D CB 0.053 40.789 40.800 -0.107 0.000 0.953 177 D HN 0.257 nan 8.370 nan 0.000 0.478 178 Y N 0.801 121.102 120.300 0.001 0.000 2.220 178 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 178 Y C 2.344 178.245 175.900 0.001 0.000 1.129 178 Y CA 1.076 59.176 58.100 0.001 0.000 1.161 178 Y CB -0.063 38.398 38.460 0.001 0.000 0.997 178 Y HN 0.032 nan 8.280 nan 0.000 0.522 179 E N -0.227 120.067 120.200 0.157 0.000 2.152 179 E HA -0.174 4.176 4.350 0.000 0.000 0.192 179 E C 1.416 178.046 176.600 0.050 0.000 0.983 179 E CA 1.138 57.590 56.400 0.087 0.000 0.818 179 E CB -0.041 29.698 29.700 0.066 0.000 0.758 179 E HN 0.455 nan 8.360 nan 0.000 0.467 180 D N 0.596 121.016 120.400 0.034 0.000 2.183 180 D HA -0.114 4.526 4.640 0.000 0.000 0.203 180 D C 1.760 178.063 176.300 0.005 0.000 0.969 180 D CA 0.901 54.908 54.000 0.012 0.000 0.842 180 D CB 0.002 40.802 40.800 0.000 0.000 0.957 180 D HN 0.220 nan 8.370 nan 0.000 0.484 181 Q N 0.011 119.810 119.800 -0.001 0.000 2.245 181 Q HA -0.029 4.311 4.340 0.000 0.000 0.201 181 Q C 2.031 178.041 176.000 0.016 0.000 0.955 181 Q CA 0.558 56.356 55.803 -0.008 0.000 0.870 181 Q CB 0.166 28.878 28.738 -0.043 0.000 0.945 181 Q HN 0.374 nan 8.270 nan 0.000 0.461 182 Q N 0.186 120.008 119.800 0.037 0.000 2.096 182 Q HA -0.115 4.225 4.340 0.000 0.000 0.197 182 Q C 1.663 177.678 176.000 0.025 0.000 0.964 182 Q CA 0.940 56.767 55.803 0.039 0.000 0.838 182 Q CB 0.207 28.978 28.738 0.054 0.000 0.906 182 Q HN 0.016 nan 8.270 nan 0.000 0.444 183 K N 0.760 121.173 120.400 0.022 0.000 2.228 183 K HA -0.137 4.183 4.320 0.000 0.000 0.202 183 K C 1.916 178.523 176.600 0.010 0.000 1.051 183 K CA 1.016 57.312 56.287 0.015 0.000 0.960 183 K CB 0.082 32.591 32.500 0.014 0.000 0.743 183 K HN 0.290 nan 8.250 nan 0.000 0.458 184 Q N -0.038 119.767 119.800 0.008 0.000 2.311 184 Q HA -0.071 4.269 4.340 0.000 0.000 0.203 184 Q C 1.712 177.715 176.000 0.005 0.000 0.954 184 Q CA 0.922 56.728 55.803 0.004 0.000 0.885 184 Q CB -0.153 28.584 28.738 -0.000 0.000 0.963 184 Q HN 0.186 nan 8.270 nan 0.000 0.471 185 L N 1.125 122.353 121.223 0.008 0.000 2.313 185 L HA -0.006 4.334 4.340 0.000 0.000 0.214 185 L C 1.873 178.749 176.870 0.010 0.000 1.119 185 L CA 1.300 56.145 54.840 0.009 0.000 0.809 185 L CB -0.031 42.035 42.059 0.013 0.000 0.933 185 L HN 0.082 nan 8.230 nan 0.000 0.449 186 E N -0.403 119.803 120.200 0.010 0.000 2.208 186 E HA -0.198 4.152 4.350 0.000 0.000 0.193 186 E C 2.012 178.616 176.600 0.007 0.000 0.988 186 E CA 0.839 57.244 56.400 0.009 0.000 0.828 186 E CB -0.092 29.614 29.700 0.009 0.000 0.763 186 E HN 0.670 nan 8.360 nan 0.000 0.478 187 Q N 0.198 120.002 119.800 0.006 0.000 2.172 187 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 187 Q C 2.271 178.273 176.000 0.005 0.000 0.964 187 Q CA 0.862 56.668 55.803 0.005 0.000 0.855 187 Q CB 0.180 28.921 28.738 0.004 0.000 0.918 187 Q HN 0.104 nan 8.270 nan 0.000 0.444 188 V N 0.664 120.582 119.914 0.006 0.000 2.379 188 V HA -0.225 3.895 4.120 0.000 0.000 0.245 188 V C 2.035 178.133 176.094 0.007 0.000 1.044 188 V CA 1.461 63.765 62.300 0.006 0.000 1.036 188 V CB -0.340 31.487 31.823 0.006 0.000 0.664 188 V HN 0.297 nan 8.190 nan 0.000 0.453 189 I N -0.119 120.455 120.570 0.007 0.000 2.162 189 I HA 0.021 4.191 4.170 0.000 0.000 0.238 189 I C 1.528 177.648 176.117 0.006 0.000 1.076 189 I CA 1.107 62.412 61.300 0.007 0.000 1.353 189 I CB -0.327 37.678 38.000 0.007 0.000 1.063 189 I HN 0.284 nan 8.210 nan 0.000 0.408 190 A N 0.000 122.823 122.820 0.006 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 52.040 52.037 0.005 0.000 0.836 190 A CB 0.000 19.003 19.000 0.005 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486