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 1re4_1_D DATA FIRST_RESID 129 DATA SEQUENCE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA LAREVDLKDY DATA SEQUENCE EDQQKQLEQV 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.572 176.600 -0.047 0.000 0.988 129 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 129 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 130 V N 2.750 122.654 119.914 -0.017 0.000 2.720 130 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 130 V C 2.192 178.304 176.094 0.029 0.000 1.082 130 V CA 2.649 64.956 62.300 0.011 0.000 1.101 130 V CB -0.187 31.640 31.823 0.006 0.000 0.693 130 V HN 0.593 nan 8.190 nan 0.000 0.479 131 Q N -0.270 119.538 119.800 0.013 0.000 2.135 131 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 131 Q C 1.917 177.993 176.000 0.127 0.000 0.981 131 Q CA 2.452 58.279 55.803 0.041 0.000 0.856 131 Q CB -0.455 28.288 28.738 0.008 0.000 0.902 131 Q HN 0.875 nan 8.270 nan 0.000 0.425 132 H N 0.505 119.577 119.070 0.002 0.000 2.256 132 H HA -0.102 4.454 4.556 0.000 0.000 0.301 132 H C 2.446 177.775 175.328 0.003 0.000 1.062 132 H CA 1.563 57.612 56.048 0.002 0.000 1.283 132 H CB -0.207 29.556 29.762 0.002 0.000 1.379 132 H HN 0.410 nan 8.280 nan 0.000 0.493 133 I N 0.077 120.734 120.570 0.146 0.000 2.181 133 I HA -0.372 3.798 4.170 -0.000 0.000 0.247 133 I C 1.926 178.070 176.117 0.045 0.000 1.081 133 I CA 1.727 63.068 61.300 0.068 0.000 1.340 133 I CB -0.671 37.360 38.000 0.052 0.000 1.036 133 I HN 0.335 nan 8.210 nan 0.000 0.417 134 Q N 0.825 120.655 119.800 0.049 0.000 2.112 134 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 134 Q C 2.486 178.502 176.000 0.027 0.000 0.987 134 Q CA 1.760 57.584 55.803 0.034 0.000 0.858 134 Q CB -0.353 28.405 28.738 0.034 0.000 0.905 134 Q HN 0.602 nan 8.270 nan 0.000 0.420 135 L N 0.679 121.921 121.223 0.032 0.000 2.131 135 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 135 L C 1.411 178.280 176.870 -0.002 0.000 1.092 135 L CA 1.611 56.459 54.840 0.013 0.000 0.759 135 L CB -0.335 41.727 42.059 0.005 0.000 0.903 135 L HN 0.313 nan 8.230 nan 0.000 0.435 136 L N -0.759 120.463 121.223 -0.002 0.000 2.728 136 L HA 0.057 4.397 4.340 -0.000 0.000 0.235 136 L C 1.769 178.641 176.870 0.004 0.000 1.197 136 L CA -0.168 54.667 54.840 -0.007 0.000 0.992 136 L CB 0.160 42.211 42.059 -0.014 0.000 1.263 136 L HN 0.376 nan 8.230 nan 0.000 0.484 137 Q N 0.098 119.903 119.800 0.009 0.000 2.377 137 Q HA 0.049 4.389 4.340 -0.000 0.000 0.193 137 Q C 1.424 177.429 176.000 0.010 0.000 0.986 137 Q CA 0.265 56.074 55.803 0.011 0.000 0.851 137 Q CB 0.243 28.989 28.738 0.013 0.000 0.986 137 Q HN 0.260 nan 8.270 nan 0.000 0.559 138 K N 1.283 121.689 120.400 0.009 0.000 2.574 138 K HA -0.049 4.271 4.320 -0.000 0.000 0.193 138 K C 1.526 178.130 176.600 0.006 0.000 1.035 138 K CA 0.394 56.686 56.287 0.008 0.000 0.982 138 K CB 0.044 32.549 32.500 0.008 0.000 0.795 138 K HN 0.147 nan 8.250 nan 0.000 0.491 139 N N 1.173 119.876 118.700 0.005 0.000 2.176 139 N HA -0.123 4.617 4.740 -0.000 0.000 0.187 139 N C 1.904 177.417 175.510 0.004 0.000 1.043 139 N CA 1.672 54.723 53.050 0.002 0.000 0.851 139 N CB -0.061 38.424 38.487 -0.004 0.000 1.018 139 N HN 0.055 nan 8.380 nan 0.000 0.436 140 V N 0.522 120.440 119.914 0.006 0.000 2.332 140 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 140 V C 2.572 178.677 176.094 0.018 0.000 1.055 140 V CA 1.917 64.224 62.300 0.012 0.000 1.038 140 V CB -0.978 30.852 31.823 0.012 0.000 0.651 140 V HN 0.276 nan 8.190 nan 0.000 0.450 141 R N 0.860 121.370 120.500 0.016 0.000 2.211 141 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 141 R C 2.114 178.424 176.300 0.017 0.000 1.144 141 R CA 1.665 57.776 56.100 0.019 0.000 0.992 141 R CB -0.450 29.860 30.300 0.015 0.000 0.869 141 R HN 0.676 nan 8.270 nan 0.000 0.462 142 A N 0.052 122.879 122.820 0.012 0.000 1.878 142 A HA -0.116 4.204 4.320 -0.000 0.000 0.213 142 A C 1.965 179.553 177.584 0.008 0.000 1.192 142 A CA 0.791 52.832 52.037 0.007 0.000 0.619 142 A CB -0.450 18.552 19.000 0.003 0.000 0.837 142 A HN 0.441 nan 8.150 nan 0.000 0.446 143 Q N -0.825 118.982 119.800 0.012 0.000 2.297 143 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 143 Q C 1.838 177.856 176.000 0.030 0.000 0.981 143 Q CA 1.404 57.217 55.803 0.016 0.000 0.876 143 Q CB -0.196 28.552 28.738 0.018 0.000 0.921 143 Q HN 0.549 nan 8.270 nan 0.000 0.446 144 L N -0.251 120.995 121.223 0.039 0.000 1.961 144 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 144 L C 2.333 179.223 176.870 0.034 0.000 1.075 144 L CA 1.903 56.785 54.840 0.071 0.000 0.749 144 L CB -0.898 41.206 42.059 0.074 0.000 0.890 144 L HN 0.212 nan 8.230 nan 0.000 0.433 145 V N -2.466 117.452 119.914 0.007 0.000 2.568 145 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 145 V C 2.337 178.396 176.094 -0.058 0.000 1.072 145 V CA 1.957 64.237 62.300 -0.034 0.000 1.084 145 V CB -1.275 30.536 31.823 -0.020 0.000 0.676 145 V HN 0.610 nan 8.190 nan 0.000 0.469 146 D N 0.126 120.507 120.400 -0.033 0.000 2.084 146 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 146 D C 2.168 178.434 176.300 -0.057 0.000 0.990 146 D CA 1.864 55.844 54.000 -0.034 0.000 0.826 146 D CB -0.015 40.778 40.800 -0.013 0.000 0.971 146 D HN 0.335 nan 8.370 nan 0.000 0.453 147 M N 0.657 120.230 119.600 -0.046 0.000 2.117 147 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 147 M C 2.265 178.406 176.300 -0.265 0.000 1.065 147 M CA 1.038 56.300 55.300 -0.063 0.000 1.114 147 M CB -0.980 31.671 32.600 0.085 0.000 1.361 147 M HN 0.033 nan 8.290 nan 0.000 0.408 148 K N 0.082 120.237 120.400 -0.408 0.000 2.160 148 K HA -0.187 4.133 4.320 -0.000 0.000 0.206 148 K C 2.062 178.466 176.600 -0.326 0.000 1.047 148 K CA 1.494 57.416 56.287 -0.609 0.000 0.930 148 K CB 0.068 32.329 32.500 -0.399 0.000 0.720 148 K HN 0.238 nan 8.250 nan 0.000 0.450 149 R N -0.168 120.217 120.500 -0.191 0.000 2.093 149 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 149 R C 2.234 178.474 176.300 -0.100 0.000 1.101 149 R CA 0.846 56.874 56.100 -0.120 0.000 0.979 149 R CB -0.222 30.032 30.300 -0.078 0.000 0.877 149 R HN 0.145 nan 8.270 nan 0.000 0.441 150 L N 1.346 122.512 121.223 -0.094 0.000 2.201 150 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 150 L C 1.989 178.824 176.870 -0.058 0.000 1.105 150 L CA 1.726 56.532 54.840 -0.058 0.000 0.775 150 L CB -0.277 41.761 42.059 -0.035 0.000 0.913 150 L HN 0.048 nan 8.230 nan 0.000 0.440 151 E N -0.891 119.245 120.200 -0.107 0.000 2.028 151 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 151 E C 2.071 178.636 176.600 -0.058 0.000 0.988 151 E CA 1.826 58.177 56.400 -0.080 0.000 0.799 151 E CB -0.311 29.277 29.700 -0.187 0.000 0.755 151 E HN 0.284 nan 8.360 nan 0.000 0.447 152 V N 1.000 120.864 119.914 -0.084 0.000 2.261 152 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 152 V C 2.143 178.216 176.094 -0.035 0.000 1.047 152 V CA 2.177 64.445 62.300 -0.054 0.000 1.015 152 V CB -0.777 31.009 31.823 -0.062 0.000 0.642 152 V HN 0.354 nan 8.190 nan 0.000 0.446 153 D N -0.003 120.374 120.400 -0.039 0.000 2.133 153 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 153 D C 1.946 178.236 176.300 -0.017 0.000 0.997 153 D CA 1.562 55.546 54.000 -0.026 0.000 0.840 153 D CB -0.167 40.616 40.800 -0.027 0.000 0.947 153 D HN 0.439 nan 8.370 nan 0.000 0.452 154 I N -0.147 120.413 120.570 -0.016 0.000 2.353 154 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 154 I C 1.899 178.014 176.117 -0.003 0.000 1.119 154 I CA 1.003 62.299 61.300 -0.006 0.000 1.417 154 I CB -0.219 37.780 38.000 -0.000 0.000 1.078 154 I HN 0.068 nan 8.210 nan 0.000 0.421 155 D N 1.409 121.806 120.400 -0.004 0.000 2.084 155 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 155 D C 2.178 178.476 176.300 -0.002 0.000 0.990 155 D CA 1.450 55.450 54.000 0.000 0.000 0.826 155 D CB 0.004 40.804 40.800 0.001 0.000 0.971 155 D HN 0.229 nan 8.370 nan 0.000 0.453 156 I N -0.259 120.307 120.570 -0.006 0.000 2.163 156 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 156 I C 2.282 178.396 176.117 -0.004 0.000 1.085 156 I CA 0.956 62.252 61.300 -0.006 0.000 1.347 156 I CB -0.192 37.803 38.000 -0.009 0.000 1.044 156 I HN -0.032 nan 8.210 nan 0.000 0.408 157 K N 1.118 121.515 120.400 -0.005 0.000 2.057 157 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 157 K C 1.898 178.497 176.600 -0.002 0.000 1.049 157 K CA 1.445 57.730 56.287 -0.004 0.000 0.931 157 K CB -0.253 32.244 32.500 -0.004 0.000 0.714 157 K HN 0.252 nan 8.250 nan 0.000 0.440 158 I N -0.195 120.375 120.570 -0.000 0.000 2.252 158 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 158 I C 2.465 178.583 176.117 0.001 0.000 1.102 158 I CA 0.997 62.297 61.300 0.001 0.000 1.385 158 I CB -0.201 37.801 38.000 0.004 0.000 1.064 158 I HN 0.168 nan 8.210 nan 0.000 0.414 159 R N 1.144 121.645 120.500 0.001 0.000 2.120 159 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 159 R C 2.294 178.594 176.300 0.000 0.000 1.123 159 R CA 1.791 57.891 56.100 0.001 0.000 0.975 159 R CB -0.139 30.161 30.300 0.001 0.000 0.866 159 R HN 0.425 nan 8.270 nan 0.000 0.446 160 S N -1.312 114.388 115.700 -0.001 0.000 2.603 160 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 160 S C 1.612 176.211 174.600 -0.001 0.000 0.972 160 S CA 0.480 58.680 58.200 -0.001 0.000 0.935 160 S CB -0.269 62.930 63.200 -0.002 0.000 0.769 160 S HN 0.410 nan 8.310 nan 0.000 0.536 161 C N 1.013 120.312 119.300 -0.000 0.000 2.618 161 C HA 0.351 4.811 4.460 -0.000 0.000 0.264 161 C C 2.627 177.617 174.990 0.000 0.000 1.334 161 C CA -0.193 58.825 59.018 0.000 0.000 1.731 161 C CB -1.377 26.364 27.740 0.001 0.000 1.852 161 C HN 0.717 nan 8.230 nan 0.000 0.566 162 R N 1.388 121.889 120.500 0.001 0.000 2.096 162 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 162 R C 1.905 178.206 176.300 0.000 0.000 1.127 162 R CA 1.802 57.902 56.100 0.001 0.000 0.968 162 R CB -0.412 29.889 30.300 0.001 0.000 0.861 162 R HN 0.520 nan 8.270 nan 0.000 0.440 163 G N -1.520 107.280 108.800 0.000 0.000 3.314 163 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.238 163 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.238 163 G C 0.650 175.550 174.900 -0.000 0.000 1.184 163 G CA 0.224 45.324 45.100 -0.000 0.000 0.806 163 G HN 0.346 nan 8.290 nan 0.000 0.536 164 S N -1.732 113.968 115.700 0.000 0.000 2.784 164 S HA 0.185 4.655 4.470 -0.000 0.000 0.266 164 S C 0.657 175.257 174.600 0.000 0.000 1.079 164 S CA 0.100 58.300 58.200 -0.000 0.000 0.989 164 S CB 0.341 63.540 63.200 -0.000 0.000 0.926 164 S HN 0.256 nan 8.310 nan 0.000 0.497 165 C N 2.004 121.304 119.300 0.000 0.000 2.630 165 C HA 0.629 5.089 4.460 -0.000 0.000 0.346 165 C C 2.186 177.176 174.990 0.001 0.000 1.245 165 C CA -0.076 58.942 59.018 0.001 0.000 1.804 165 C CB 1.239 28.979 27.740 0.001 0.000 2.279 165 C HN 0.619 nan 8.230 nan 0.000 0.498 166 S N 0.952 116.653 115.700 0.001 0.000 2.389 166 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 166 S C 0.552 175.152 174.600 0.001 0.000 1.052 166 S CA 1.658 59.858 58.200 0.001 0.000 1.053 166 S CB -0.392 62.808 63.200 0.001 0.000 0.886 166 S HN 0.934 nan 8.310 nan 0.000 0.456 167 R N -0.199 120.302 120.500 0.001 0.000 2.747 167 R HA 0.749 5.089 4.340 -0.000 0.000 0.272 167 R C -2.061 174.240 176.300 0.002 0.000 1.032 167 R CA -0.708 55.393 56.100 0.002 0.000 0.896 167 R CB 0.946 31.247 30.300 0.002 0.000 1.253 167 R HN 0.201 nan 8.270 nan 0.000 0.461 168 A N 1.407 124.229 122.820 0.002 0.000 2.356 168 A HA 0.521 4.841 4.320 -0.000 0.000 0.310 168 A C -1.088 176.498 177.584 0.003 0.000 1.075 168 A CA -0.788 51.251 52.037 0.003 0.000 0.746 168 A CB 1.451 20.452 19.000 0.002 0.000 1.221 168 A HN 0.636 nan 8.150 nan 0.000 0.443 169 L N 2.570 123.796 121.223 0.004 0.000 2.584 169 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 169 L C 0.789 177.662 176.870 0.006 0.000 1.195 169 L CA 0.750 55.593 54.840 0.005 0.000 0.920 169 L CB 0.247 42.309 42.059 0.006 0.000 1.173 169 L HN 0.857 nan 8.230 nan 0.000 0.489 170 A N 7.207 130.030 122.820 0.005 0.000 2.388 170 A HA 0.761 5.081 4.320 -0.000 0.000 0.257 170 A C 0.061 177.650 177.584 0.008 0.000 1.095 170 A CA -0.188 51.853 52.037 0.006 0.000 0.791 170 A CB 0.276 19.279 19.000 0.005 0.000 1.029 170 A HN 0.913 nan 8.150 nan 0.000 0.489 171 R N 0.663 121.169 120.500 0.009 0.000 2.789 171 R HA 0.580 4.920 4.340 -0.000 0.000 0.279 171 R C -1.680 174.629 176.300 0.014 0.000 1.010 171 R CA -0.694 55.414 56.100 0.012 0.000 0.855 171 R CB 0.862 31.171 30.300 0.015 0.000 1.312 171 R HN 0.804 nan 8.270 nan 0.000 0.479 172 E N 0.459 120.671 120.200 0.019 0.000 2.390 172 E HA 0.552 4.902 4.350 -0.000 0.000 0.277 172 E C -1.468 175.153 176.600 0.034 0.000 0.939 172 E CA -1.200 55.213 56.400 0.022 0.000 0.769 172 E CB 2.672 32.383 29.700 0.019 0.000 1.251 172 E HN 0.246 nan 8.360 nan 0.000 0.450 173 V N 1.523 121.460 119.914 0.040 0.000 2.384 173 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 173 V C -1.021 175.118 176.094 0.075 0.000 1.020 173 V CA -0.575 61.763 62.300 0.064 0.000 0.850 173 V CB 1.444 33.297 31.823 0.050 0.000 0.987 173 V HN 0.810 nan 8.190 nan 0.000 0.436 174 D N 4.576 125.039 120.400 0.105 0.000 2.485 174 D HA 0.293 4.933 4.640 -0.000 0.000 0.229 174 D C 0.985 177.392 176.300 0.179 0.000 1.101 174 D CA -0.445 53.611 54.000 0.095 0.000 0.906 174 D CB 0.826 41.654 40.800 0.045 0.000 1.019 174 D HN 0.237 nan 8.370 nan 0.000 0.516 175 L N 2.932 124.254 121.223 0.164 0.000 2.201 175 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 175 L C 2.160 179.145 176.870 0.191 0.000 1.105 175 L CA 1.036 56.005 54.840 0.214 0.000 0.775 175 L CB -1.040 41.074 42.059 0.092 0.000 0.913 175 L HN 0.428 nan 8.230 nan 0.000 0.440 176 K N 1.373 121.834 120.400 0.101 0.000 2.015 176 K HA -0.286 4.034 4.320 -0.000 0.000 0.220 176 K C 1.811 178.434 176.600 0.038 0.000 1.055 176 K CA 2.273 58.594 56.287 0.057 0.000 0.951 176 K CB -0.633 31.884 32.500 0.029 0.000 0.725 176 K HN 0.204 nan 8.250 nan 0.000 0.449 177 D N -1.588 118.804 120.400 -0.013 0.000 2.172 177 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 177 D C 1.648 177.869 176.300 -0.132 0.000 0.999 177 D CA 1.586 55.518 54.000 -0.113 0.000 0.856 177 D CB -0.131 40.533 40.800 -0.227 0.000 0.934 177 D HN 0.403 nan 8.370 nan 0.000 0.453 178 Y N 0.773 121.072 120.300 -0.001 0.000 2.153 178 Y HA 0.000 4.550 4.550 -0.000 0.000 0.289 178 Y C 2.493 178.393 175.900 -0.001 0.000 1.127 178 Y CA 1.240 59.339 58.100 -0.001 0.000 1.131 178 Y CB -0.435 38.024 38.460 -0.001 0.000 0.995 178 Y HN 0.035 nan 8.280 nan 0.000 0.505 179 E N 0.072 120.372 120.200 0.168 0.000 2.038 179 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 179 E C 1.698 178.331 176.600 0.055 0.000 1.000 179 E CA 1.554 58.008 56.400 0.090 0.000 0.803 179 E CB -0.204 29.536 29.700 0.067 0.000 0.750 179 E HN 0.475 nan 8.360 nan 0.000 0.448 180 D N 0.446 120.868 120.400 0.037 0.000 2.117 180 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 180 D C 1.872 178.180 176.300 0.014 0.000 0.987 180 D CA 0.929 54.939 54.000 0.017 0.000 0.829 180 D CB -0.252 40.550 40.800 0.003 0.000 0.961 180 D HN 0.164 nan 8.370 nan 0.000 0.460 181 Q N 0.112 119.919 119.800 0.011 0.000 2.437 181 Q HA -0.125 4.215 4.340 -0.000 0.000 0.210 181 Q C 1.816 177.834 176.000 0.030 0.000 0.972 181 Q CA 0.799 56.605 55.803 0.006 0.000 0.903 181 Q CB 0.217 28.943 28.738 -0.021 0.000 0.967 181 Q HN 0.381 nan 8.270 nan 0.000 0.486 182 Q N -0.425 119.402 119.800 0.045 0.000 2.107 182 Q HA -0.056 4.284 4.340 -0.000 0.000 0.195 182 Q C 1.747 177.763 176.000 0.027 0.000 0.964 182 Q CA 0.741 56.570 55.803 0.043 0.000 0.833 182 Q CB 0.144 28.913 28.738 0.051 0.000 0.910 182 Q HN 0.208 nan 8.270 nan 0.000 0.465 183 K N 0.992 121.406 120.400 0.023 0.000 2.218 183 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 183 K C 2.084 178.692 176.600 0.012 0.000 1.046 183 K CA 1.347 57.644 56.287 0.016 0.000 0.933 183 K CB -0.081 32.427 32.500 0.014 0.000 0.728 183 K HN 0.276 nan 8.250 nan 0.000 0.454 184 Q N 0.427 120.234 119.800 0.012 0.000 2.002 184 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 184 Q C 2.069 178.074 176.000 0.009 0.000 0.988 184 Q CA 1.092 56.900 55.803 0.008 0.000 0.843 184 Q CB -0.146 28.596 28.738 0.005 0.000 0.908 184 Q HN 0.232 nan 8.270 nan 0.000 0.420 185 L N 1.222 122.452 121.223 0.012 0.000 2.189 185 L HA -0.159 4.181 4.340 -0.000 0.000 0.214 185 L C 1.525 178.402 176.870 0.011 0.000 1.097 185 L CA 1.406 56.254 54.840 0.012 0.000 0.764 185 L CB -0.981 41.088 42.059 0.016 0.000 0.900 185 L HN 0.294 nan 8.230 nan 0.000 0.436 186 E N 0.645 120.852 120.200 0.012 0.000 2.335 186 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 186 E C 0.206 176.811 176.600 0.008 0.000 1.150 186 E CA 0.251 56.657 56.400 0.010 0.000 1.001 186 E CB -0.179 29.527 29.700 0.011 0.000 1.127 186 E HN 0.590 nan 8.360 nan 0.000 0.462 187 Q N -0.301 119.504 119.800 0.008 0.000 2.781 187 Q HA 0.296 4.636 4.340 -0.000 0.000 0.316 187 Q C -0.790 175.213 176.000 0.006 0.000 0.768 187 Q CA -0.105 55.702 55.803 0.007 0.000 1.035 187 Q CB 1.246 29.988 28.738 0.006 0.000 1.466 187 Q HN -0.111 nan 8.270 nan 0.000 0.379 188 V N 0.000 119.918 119.914 0.007 0.000 2.409 188 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 188 V CA 0.000 62.304 62.300 0.007 0.000 1.235 188 V CB 0.000 31.828 31.823 0.008 0.000 1.184 188 V HN 0.000 nan 8.190 nan 0.000 0.556