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 3bvh_1_D DATA FIRST_RESID 129 DATA SEQUENCE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA LAREVDLKDY DATA SEQUENCE EDQQKQLEQV IA 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 0.000 176.636 176.600 0.060 0.000 0.988 129 K CA 0.000 56.396 56.287 0.182 0.000 0.838 129 K CB 0.000 32.578 32.500 0.131 0.000 1.064 130 V N 1.860 121.766 119.914 -0.013 0.000 3.305 130 V HA -0.066 4.059 4.120 0.008 0.000 0.269 130 V C 1.963 178.010 176.094 -0.078 0.000 1.157 130 V CA 1.880 64.166 62.300 -0.024 0.000 1.157 130 V CB -0.091 31.720 31.823 -0.021 0.000 0.772 130 V HN 0.320 nan 8.190 nan 0.000 0.498 131 Q N -0.581 119.100 119.800 -0.197 0.000 2.432 131 Q HA -0.031 4.314 4.340 0.008 0.000 0.205 131 Q C 1.852 177.648 176.000 -0.340 0.000 0.945 131 Q CA 1.065 56.693 55.803 -0.293 0.000 0.924 131 Q CB 0.017 28.512 28.738 -0.406 0.000 1.016 131 Q HN 0.713 nan 8.270 nan 0.000 0.503 132 H N -1.667 117.404 119.070 0.002 0.000 2.740 132 H HA 0.131 4.692 4.556 0.008 0.000 0.265 132 H C 1.209 176.539 175.328 0.003 0.000 0.978 132 H CA 0.232 56.282 56.048 0.002 0.000 1.198 132 H CB 0.600 30.364 29.762 0.002 0.000 1.467 132 H HN 0.213 nan 8.280 nan 0.000 0.511 133 I N 1.346 121.965 120.570 0.082 0.000 2.480 133 I HA -0.130 4.045 4.170 0.008 0.000 0.251 133 I C 1.983 178.118 176.117 0.030 0.000 1.124 133 I CA 1.247 62.578 61.300 0.052 0.000 1.444 133 I CB 0.078 38.099 38.000 0.034 0.000 1.098 133 I HN 0.028 nan 8.210 nan 0.000 0.428 134 Q N -0.493 119.314 119.800 0.012 0.000 2.245 134 Q HA -0.105 4.239 4.340 0.008 0.000 0.201 134 Q C 2.062 178.069 176.000 0.011 0.000 0.955 134 Q CA 1.091 56.897 55.803 0.005 0.000 0.870 134 Q CB -0.202 28.530 28.738 -0.010 0.000 0.945 134 Q HN 0.432 nan 8.270 nan 0.000 0.461 135 L N 0.761 121.995 121.223 0.020 0.000 2.005 135 L HA -0.133 4.212 4.340 0.008 0.000 0.207 135 L C 1.870 178.760 176.870 0.033 0.000 1.072 135 L CA 1.663 56.520 54.840 0.029 0.000 0.744 135 L CB -0.419 41.671 42.059 0.052 0.000 0.895 135 L HN 0.182 nan 8.230 nan 0.000 0.433 136 L N -0.988 120.259 121.223 0.041 0.000 2.083 136 L HA -0.230 4.115 4.340 0.008 0.000 0.209 136 L C 2.598 179.483 176.870 0.025 0.000 1.083 136 L CA 1.284 56.145 54.840 0.034 0.000 0.752 136 L CB -0.792 41.289 42.059 0.036 0.000 0.899 136 L HN 0.405 nan 8.230 nan 0.000 0.433 137 Q N 0.211 120.025 119.800 0.023 0.000 2.234 137 Q HA -0.217 4.128 4.340 0.008 0.000 0.206 137 Q C 2.102 178.113 176.000 0.017 0.000 0.980 137 Q CA 1.435 57.249 55.803 0.018 0.000 0.869 137 Q CB -0.000 28.746 28.738 0.014 0.000 0.912 137 Q HN 0.538 nan 8.270 nan 0.000 0.436 138 K N -0.078 120.332 120.400 0.017 0.000 2.099 138 K HA 0.028 4.353 4.320 0.008 0.000 0.203 138 K C 1.689 178.299 176.600 0.017 0.000 1.047 138 K CA 0.594 56.889 56.287 0.015 0.000 0.963 138 K CB 0.069 32.576 32.500 0.012 0.000 0.759 138 K HN 0.120 nan 8.250 nan 0.000 0.451 139 N N 1.394 120.106 118.700 0.019 0.000 2.272 139 N HA -0.137 4.608 4.740 0.008 0.000 0.185 139 N C 1.980 177.502 175.510 0.021 0.000 1.014 139 N CA 1.547 54.609 53.050 0.019 0.000 0.870 139 N CB -0.254 38.246 38.487 0.021 0.000 0.975 139 N HN 0.160 nan 8.380 nan 0.000 0.433 140 V N -0.430 119.497 119.914 0.022 0.000 2.407 140 V HA 0.004 4.129 4.120 0.008 0.000 0.245 140 V C 2.422 178.534 176.094 0.029 0.000 1.041 140 V CA 1.151 63.466 62.300 0.026 0.000 1.040 140 V CB -0.661 31.177 31.823 0.025 0.000 0.671 140 V HN 0.062 nan 8.190 nan 0.000 0.455 141 R N 1.159 121.673 120.500 0.024 0.000 2.105 141 R HA -0.086 4.259 4.340 0.008 0.000 0.239 141 R C 2.226 178.539 176.300 0.021 0.000 1.135 141 R CA 1.763 57.877 56.100 0.024 0.000 0.967 141 R CB -0.604 29.707 30.300 0.018 0.000 0.861 141 R HN 0.596 nan 8.270 nan 0.000 0.442 142 A N 0.491 123.321 122.820 0.017 0.000 1.855 142 A HA -0.210 4.114 4.320 0.008 0.000 0.215 142 A C 2.077 179.670 177.584 0.015 0.000 1.191 142 A CA 1.441 53.486 52.037 0.013 0.000 0.613 142 A CB -0.648 18.358 19.000 0.011 0.000 0.829 142 A HN 0.538 nan 8.150 nan 0.000 0.442 143 Q N -0.762 119.051 119.800 0.022 0.000 2.226 143 Q HA -0.060 4.284 4.340 0.008 0.000 0.204 143 Q C 1.953 177.978 176.000 0.042 0.000 0.975 143 Q CA 0.925 56.744 55.803 0.028 0.000 0.866 143 Q CB -0.154 28.602 28.738 0.031 0.000 0.915 143 Q HN 0.701 nan 8.270 nan 0.000 0.440 144 L N -0.662 120.591 121.223 0.050 0.000 2.023 144 L HA -0.162 4.182 4.340 0.008 0.000 0.205 144 L C 2.225 179.121 176.870 0.043 0.000 1.073 144 L CA 0.834 55.724 54.840 0.084 0.000 0.745 144 L CB -0.177 41.932 42.059 0.084 0.000 0.900 144 L HN 0.129 nan 8.230 nan 0.000 0.435 145 V N -0.202 119.720 119.914 0.012 0.000 2.407 145 V HA -0.324 3.800 4.120 0.008 0.000 0.248 145 V C 2.102 178.166 176.094 -0.050 0.000 1.055 145 V CA 2.075 64.360 62.300 -0.025 0.000 1.049 145 V CB -0.593 31.222 31.823 -0.014 0.000 0.662 145 V HN 0.529 nan 8.190 nan 0.000 0.455 146 D N -0.513 119.872 120.400 -0.025 0.000 2.097 146 D HA -0.185 4.460 4.640 0.008 0.000 0.195 146 D C 2.154 178.425 176.300 -0.048 0.000 0.989 146 D CA 1.402 55.385 54.000 -0.028 0.000 0.827 146 D CB -0.079 40.717 40.800 -0.007 0.000 0.966 146 D HN 0.154 nan 8.370 nan 0.000 0.456 147 M N 0.263 119.843 119.600 -0.033 0.000 2.099 147 M HA -0.091 4.394 4.480 0.008 0.000 0.262 147 M C 2.205 178.348 176.300 -0.261 0.000 1.067 147 M CA 1.163 56.441 55.300 -0.038 0.000 1.124 147 M CB -0.942 31.737 32.600 0.131 0.000 1.353 147 M HN 0.082 nan 8.290 nan 0.000 0.410 148 K N -0.022 120.114 120.400 -0.440 0.000 2.160 148 K HA -0.188 4.136 4.320 0.008 0.000 0.206 148 K C 2.096 178.469 176.600 -0.378 0.000 1.047 148 K CA 1.456 57.307 56.287 -0.727 0.000 0.930 148 K CB 0.075 32.296 32.500 -0.466 0.000 0.720 148 K HN 0.221 nan 8.250 nan 0.000 0.450 149 R N -0.124 120.248 120.500 -0.213 0.000 2.075 149 R HA -0.059 4.286 4.340 0.008 0.000 0.226 149 R C 2.258 178.496 176.300 -0.103 0.000 1.114 149 R CA 0.834 56.857 56.100 -0.129 0.000 0.972 149 R CB -0.212 30.038 30.300 -0.082 0.000 0.869 149 R HN 0.144 nan 8.270 nan 0.000 0.437 150 L N 1.345 122.511 121.223 -0.094 0.000 2.093 150 L HA -0.115 4.229 4.340 0.008 0.000 0.208 150 L C 1.949 178.788 176.870 -0.052 0.000 1.085 150 L CA 1.844 56.652 54.840 -0.054 0.000 0.755 150 L CB -0.494 41.548 42.059 -0.029 0.000 0.904 150 L HN 0.025 nan 8.230 nan 0.000 0.435 151 E N -0.746 119.400 120.200 -0.089 0.000 2.058 151 E HA -0.180 4.174 4.350 0.008 0.000 0.194 151 E C 2.127 178.699 176.600 -0.046 0.000 0.997 151 E CA 1.866 58.235 56.400 -0.051 0.000 0.801 151 E CB -0.334 29.304 29.700 -0.103 0.000 0.746 151 E HN 0.330 nan 8.360 nan 0.000 0.450 152 V N 0.785 120.649 119.914 -0.083 0.000 2.343 152 V HA -0.228 3.896 4.120 0.008 0.000 0.247 152 V C 2.076 178.150 176.094 -0.035 0.000 1.051 152 V CA 2.107 64.374 62.300 -0.055 0.000 1.036 152 V CB -0.669 31.112 31.823 -0.070 0.000 0.654 152 V HN 0.337 nan 8.190 nan 0.000 0.451 153 D N -0.082 120.296 120.400 -0.037 0.000 2.144 153 D HA -0.152 4.492 4.640 0.008 0.000 0.199 153 D C 1.953 178.244 176.300 -0.014 0.000 0.984 153 D CA 1.108 55.094 54.000 -0.024 0.000 0.834 153 D CB -0.047 40.738 40.800 -0.025 0.000 0.955 153 D HN 0.269 nan 8.370 nan 0.000 0.465 154 I N 0.574 121.137 120.570 -0.012 0.000 2.252 154 I HA -0.151 4.024 4.170 0.008 0.000 0.245 154 I C 1.989 178.106 176.117 0.000 0.000 1.102 154 I CA 1.183 62.482 61.300 -0.002 0.000 1.385 154 I CB -1.154 36.849 38.000 0.005 0.000 1.064 154 I HN 0.110 nan 8.210 nan 0.000 0.414 155 D N 1.102 121.502 120.400 -0.000 0.000 2.117 155 D HA -0.139 4.506 4.640 0.008 0.000 0.197 155 D C 2.289 178.589 176.300 -0.000 0.000 0.987 155 D CA 1.081 55.082 54.000 0.003 0.000 0.829 155 D CB 0.076 40.879 40.800 0.005 0.000 0.961 155 D HN 0.276 nan 8.370 nan 0.000 0.460 156 I N 0.064 120.631 120.570 -0.005 0.000 2.252 156 I HA -0.210 3.964 4.170 0.008 0.000 0.245 156 I C 2.304 178.419 176.117 -0.003 0.000 1.102 156 I CA 0.749 62.046 61.300 -0.005 0.000 1.385 156 I CB -0.176 37.819 38.000 -0.008 0.000 1.064 156 I HN -0.024 nan 8.210 nan 0.000 0.414 157 K N 0.782 121.180 120.400 -0.004 0.000 2.002 157 K HA -0.094 4.230 4.320 0.008 0.000 0.209 157 K C 2.087 178.687 176.600 -0.000 0.000 1.048 157 K CA 1.367 57.653 56.287 -0.002 0.000 0.930 157 K CB -0.525 31.973 32.500 -0.003 0.000 0.714 157 K HN 0.240 nan 8.250 nan 0.000 0.438 158 I N 0.884 121.455 120.570 0.001 0.000 2.118 158 I HA -0.304 3.871 4.170 0.008 0.000 0.241 158 I C 2.552 178.670 176.117 0.002 0.000 1.070 158 I CA 1.352 62.654 61.300 0.003 0.000 1.327 158 I CB -0.798 37.205 38.000 0.005 0.000 1.034 158 I HN 0.274 nan 8.210 nan 0.000 0.405 159 R N 1.156 121.657 120.500 0.002 0.000 2.127 159 R HA -0.158 4.187 4.340 0.008 0.000 0.238 159 R C 2.327 178.628 176.300 0.001 0.000 1.134 159 R CA 1.788 57.889 56.100 0.002 0.000 0.975 159 R CB -0.089 30.212 30.300 0.002 0.000 0.865 159 R HN 0.503 nan 8.270 nan 0.000 0.447 160 S N -1.348 114.352 115.700 0.000 0.000 2.603 160 S HA -0.062 4.413 4.470 0.008 0.000 0.229 160 S C 1.597 176.197 174.600 0.000 0.000 0.972 160 S CA 0.571 58.770 58.200 -0.000 0.000 0.935 160 S CB -0.268 62.931 63.200 -0.001 0.000 0.769 160 S HN 0.412 nan 8.310 nan 0.000 0.536 161 C N 0.806 120.106 119.300 0.001 0.000 2.780 161 C HA 0.373 4.838 4.460 0.008 0.000 0.267 161 C C 2.558 177.548 174.990 0.001 0.000 1.266 161 C CA -0.279 58.740 59.018 0.001 0.000 1.709 161 C CB -1.262 26.479 27.740 0.001 0.000 1.975 161 C HN 0.702 nan 8.230 nan 0.000 0.582 162 R N 1.409 121.910 120.500 0.001 0.000 2.159 162 R HA -0.103 4.242 4.340 0.008 0.000 0.237 162 R C 1.804 178.104 176.300 0.001 0.000 1.131 162 R CA 1.621 57.722 56.100 0.001 0.000 0.982 162 R CB -0.320 29.981 30.300 0.002 0.000 0.868 162 R HN 0.555 nan 8.270 nan 0.000 0.453 163 G N -1.842 106.959 108.800 0.001 0.000 3.284 163 G HA2 0.053 4.017 3.960 0.008 0.000 0.236 163 G HA3 0.053 4.017 3.960 0.008 0.000 0.236 163 G C 0.389 175.289 174.900 0.000 0.000 1.158 163 G CA 0.103 45.204 45.100 0.001 0.000 0.774 163 G HN 0.338 nan 8.290 nan 0.000 0.545 164 S N -1.309 114.391 115.700 0.001 0.000 3.084 164 S HA 0.125 4.600 4.470 0.008 0.000 0.262 164 S C 0.847 175.447 174.600 0.001 0.000 1.081 164 S CA -0.159 58.041 58.200 0.001 0.000 0.855 164 S CB 0.433 63.633 63.200 0.000 0.000 0.857 164 S HN 0.294 nan 8.310 nan 0.000 0.449 165 C N 3.044 122.345 119.300 0.001 0.000 2.345 165 C HA 0.565 5.030 4.460 0.008 0.000 0.369 165 C C 2.493 177.483 174.990 0.001 0.000 1.273 165 C CA 0.012 59.030 59.018 0.001 0.000 2.310 165 C CB 0.920 28.661 27.740 0.001 0.000 2.219 165 C HN 0.657 nan 8.230 nan 0.000 0.587 166 S N 0.515 116.216 115.700 0.001 0.000 2.383 166 S HA -0.148 4.327 4.470 0.008 0.000 0.229 166 S C 0.495 175.096 174.600 0.002 0.000 1.030 166 S CA 1.182 59.383 58.200 0.001 0.000 1.002 166 S CB -0.336 62.865 63.200 0.001 0.000 0.829 166 S HN 0.913 nan 8.310 nan 0.000 0.467 167 R N -0.568 119.933 120.500 0.002 0.000 2.709 167 R HA 0.708 5.052 4.340 0.008 0.000 0.270 167 R C -1.949 174.352 176.300 0.002 0.000 1.038 167 R CA -0.686 55.415 56.100 0.002 0.000 0.872 167 R CB 0.833 31.134 30.300 0.002 0.000 1.259 167 R HN 0.131 nan 8.270 nan 0.000 0.473 168 A N 2.412 125.233 122.820 0.003 0.000 2.317 168 A HA 0.434 4.758 4.320 0.008 0.000 0.327 168 A C -0.345 177.241 177.584 0.004 0.000 1.178 168 A CA -0.927 51.112 52.037 0.003 0.000 0.817 168 A CB 1.220 20.222 19.000 0.003 0.000 1.189 168 A HN 0.669 nan 8.150 nan 0.000 0.489 169 L N 2.910 124.136 121.223 0.005 0.000 2.584 169 L HA 0.255 4.599 4.340 0.008 0.000 0.272 169 L C 0.684 177.558 176.870 0.006 0.000 1.195 169 L CA 0.450 55.293 54.840 0.005 0.000 0.920 169 L CB -0.057 42.006 42.059 0.006 0.000 1.173 169 L HN 0.842 nan 8.230 nan 0.000 0.489 170 A N 8.073 130.896 122.820 0.006 0.000 2.451 170 A HA 0.500 4.825 4.320 0.008 0.000 0.266 170 A C 0.414 178.002 177.584 0.008 0.000 1.119 170 A CA -0.310 51.731 52.037 0.006 0.000 0.786 170 A CB 0.157 19.160 19.000 0.005 0.000 1.061 170 A HN 0.908 nan 8.150 nan 0.000 0.503 171 R N 1.598 122.104 120.500 0.010 0.000 2.844 171 R HA 0.756 5.100 4.340 0.008 0.000 0.264 171 R C -1.577 174.732 176.300 0.014 0.000 1.077 171 R CA -0.779 55.329 56.100 0.012 0.000 0.953 171 R CB 1.285 31.594 30.300 0.015 0.000 1.272 171 R HN 0.712 nan 8.270 nan 0.000 0.447 172 E N 0.736 120.947 120.200 0.018 0.000 2.343 172 E HA 0.351 4.705 4.350 0.008 0.000 0.286 172 E C -1.207 175.412 176.600 0.031 0.000 0.915 172 E CA -1.057 55.355 56.400 0.021 0.000 0.784 172 E CB 2.189 31.899 29.700 0.017 0.000 1.251 172 E HN 0.285 nan 8.360 nan 0.000 0.407 173 V N 1.790 121.726 119.914 0.037 0.000 2.834 173 V HA 0.248 4.373 4.120 0.008 0.000 0.301 173 V C -0.221 175.912 176.094 0.066 0.000 1.066 173 V CA -0.083 62.253 62.300 0.060 0.000 1.052 173 V CB 1.324 33.179 31.823 0.054 0.000 1.021 173 V HN 0.863 nan 8.190 nan 0.000 0.480 174 D N 2.113 122.573 120.400 0.100 0.000 2.400 174 D HA 0.293 4.938 4.640 0.008 0.000 0.272 174 D C 0.700 177.092 176.300 0.153 0.000 1.220 174 D CA -0.429 53.621 54.000 0.084 0.000 0.897 174 D CB 0.601 41.423 40.800 0.036 0.000 1.134 174 D HN 0.192 nan 8.370 nan 0.000 0.507 175 L N 2.095 123.409 121.223 0.151 0.000 2.083 175 L HA -0.096 4.249 4.340 0.008 0.000 0.209 175 L C 2.203 179.174 176.870 0.168 0.000 1.083 175 L CA 1.168 56.128 54.840 0.200 0.000 0.752 175 L CB -1.047 41.071 42.059 0.098 0.000 0.899 175 L HN 0.389 nan 8.230 nan 0.000 0.433 176 K N 1.043 121.494 120.400 0.086 0.000 2.077 176 K HA -0.283 4.041 4.320 0.008 0.000 0.213 176 K C 1.806 178.423 176.600 0.029 0.000 1.051 176 K CA 2.114 58.430 56.287 0.048 0.000 0.929 176 K CB -0.503 32.011 32.500 0.023 0.000 0.715 176 K HN 0.281 nan 8.250 nan 0.000 0.451 177 D N -1.677 118.713 120.400 -0.016 0.000 2.218 177 D HA -0.162 4.482 4.640 0.008 0.000 0.204 177 D C 1.358 177.565 176.300 -0.155 0.000 0.976 177 D CA 1.181 55.110 54.000 -0.119 0.000 0.853 177 D CB 0.006 40.673 40.800 -0.223 0.000 0.939 177 D HN 0.396 nan 8.370 nan 0.000 0.481 178 Y N 0.643 120.944 120.300 0.001 0.000 2.262 178 Y HA 0.164 4.714 4.550 -0.001 0.000 0.295 178 Y C 2.335 178.235 175.900 0.001 0.000 1.121 178 Y CA 0.833 58.934 58.100 0.001 0.000 1.144 178 Y CB -0.187 38.274 38.460 0.001 0.000 1.043 178 Y HN 0.004 nan 8.280 nan 0.000 0.528 179 E N 0.149 120.450 120.200 0.168 0.000 2.110 179 E HA -0.209 4.145 4.350 0.008 0.000 0.193 179 E C 1.182 177.816 176.600 0.056 0.000 0.988 179 E CA 1.589 58.044 56.400 0.092 0.000 0.804 179 E CB -0.181 29.559 29.700 0.068 0.000 0.745 179 E HN 0.492 nan 8.360 nan 0.000 0.458 180 D N 0.510 120.933 120.400 0.040 0.000 2.183 180 D HA -0.098 4.547 4.640 0.008 0.000 0.203 180 D C 1.820 178.127 176.300 0.012 0.000 0.969 180 D CA 0.803 54.813 54.000 0.017 0.000 0.842 180 D CB -0.014 40.787 40.800 0.000 0.000 0.957 180 D HN 0.149 nan 8.370 nan 0.000 0.484 181 Q N -0.056 119.751 119.800 0.013 0.000 2.172 181 Q HA -0.071 4.273 4.340 0.008 0.000 0.200 181 Q C 2.016 178.034 176.000 0.030 0.000 0.964 181 Q CA 0.712 56.521 55.803 0.010 0.000 0.855 181 Q CB 0.045 28.780 28.738 -0.004 0.000 0.918 181 Q HN 0.429 nan 8.270 nan 0.000 0.444 182 Q N 0.666 120.495 119.800 0.048 0.000 2.046 182 Q HA -0.115 4.230 4.340 0.008 0.000 0.200 182 Q C 1.746 177.763 176.000 0.029 0.000 0.975 182 Q CA 1.031 56.861 55.803 0.045 0.000 0.836 182 Q CB 0.077 28.847 28.738 0.054 0.000 0.896 182 Q HN 0.206 nan 8.270 nan 0.000 0.428 183 K N 0.571 120.986 120.400 0.025 0.000 2.288 183 K HA -0.122 4.202 4.320 0.008 0.000 0.201 183 K C 1.785 178.393 176.600 0.013 0.000 1.048 183 K CA 0.559 56.857 56.287 0.017 0.000 0.956 183 K CB 0.075 32.584 32.500 0.016 0.000 0.746 183 K HN 0.170 nan 8.250 nan 0.000 0.461 184 Q N 0.685 120.492 119.800 0.013 0.000 2.482 184 Q HA -0.019 4.325 4.340 0.008 0.000 0.209 184 Q C 1.386 177.392 176.000 0.009 0.000 0.961 184 Q CA 0.281 56.089 55.803 0.008 0.000 0.945 184 Q CB 0.397 29.137 28.738 0.004 0.000 1.012 184 Q HN 0.214 nan 8.270 nan 0.000 0.515 185 L N -0.715 120.515 121.223 0.013 0.000 2.586 185 L HA 0.109 4.454 4.340 0.008 0.000 0.204 185 L C 1.597 178.474 176.870 0.012 0.000 1.053 185 L CA 0.880 55.728 54.840 0.014 0.000 0.856 185 L CB -0.175 41.895 42.059 0.018 0.000 1.192 185 L HN 0.089 nan 8.230 nan 0.000 0.484 186 E N 0.550 120.758 120.200 0.013 0.000 2.051 186 E HA -0.238 4.117 4.350 0.008 0.000 0.192 186 E C 1.964 178.569 176.600 0.008 0.000 0.991 186 E CA 1.301 57.707 56.400 0.011 0.000 0.799 186 E CB -0.174 29.532 29.700 0.011 0.000 0.748 186 E HN 0.588 nan 8.360 nan 0.000 0.449 187 Q N 0.379 120.184 119.800 0.008 0.000 2.030 187 Q HA -0.117 4.227 4.340 0.008 0.000 0.204 187 Q C 1.666 177.669 176.000 0.005 0.000 0.986 187 Q CA 1.588 57.395 55.803 0.006 0.000 0.843 187 Q CB -0.334 28.407 28.738 0.006 0.000 0.904 187 Q HN 0.247 nan 8.270 nan 0.000 0.420 188 V N 0.081 119.999 119.914 0.006 0.000 2.506 188 V HA 0.123 4.248 4.120 0.008 0.000 0.313 188 V C 0.109 176.206 176.094 0.006 0.000 1.716 188 V CA 0.656 62.959 62.300 0.006 0.000 1.690 188 V CB -1.363 30.463 31.823 0.006 0.000 1.389 188 V HN 0.156 nan 8.190 nan 0.000 0.483 189 I N 1.745 122.318 120.570 0.005 0.000 2.603 189 I HA 0.808 4.982 4.170 0.008 0.000 0.276 189 I C -0.038 176.081 176.117 0.003 0.000 1.133 189 I CA 0.022 61.325 61.300 0.004 0.000 1.070 189 I CB 1.032 39.035 38.000 0.005 0.000 1.215 189 I HN 0.497 nan 8.210 nan 0.000 0.487 190 A N 0.000 122.822 122.820 0.003 0.000 0.000 190 A HA 0.000 4.325 4.320 0.008 0.000 0.000 190 A CA 0.000 52.038 52.037 0.002 0.000 0.000 190 A CB 0.000 19.001 19.000 0.002 0.000 0.000 190 A HN 0.000 nan 8.150 nan 0.000 0.000