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 1qbj_1_C DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIAV 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.631 174.600 0.051 0.000 1.055 134 S CA 0.000 58.230 58.200 0.049 0.000 1.107 134 S CB 0.000 63.244 63.200 0.073 0.000 0.593 135 I N 3.159 123.764 120.570 0.060 0.000 2.500 135 I HA -0.027 4.144 4.170 0.001 0.000 0.252 135 I C 1.995 178.150 176.117 0.062 0.000 1.142 135 I CA 0.887 62.215 61.300 0.047 0.000 1.451 135 I CB -0.266 37.758 38.000 0.040 0.000 1.093 135 I HN 0.852 nan 8.210 nan 0.000 0.430 136 Y N 1.804 122.095 120.300 -0.015 0.000 2.242 136 Y HA -0.281 4.270 4.550 0.001 0.000 0.291 136 Y C 2.585 178.474 175.900 -0.018 0.000 1.137 136 Y CA 1.707 59.795 58.100 -0.019 0.000 1.181 136 Y CB -0.171 38.279 38.460 -0.016 0.000 0.989 136 Y HN 0.117 nan 8.280 nan 0.000 0.527 137 Q N 0.045 119.886 119.800 0.069 0.000 2.084 137 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 137 Q C 1.860 177.818 176.000 -0.070 0.000 0.978 137 Q CA 1.847 57.646 55.803 -0.006 0.000 0.844 137 Q CB -0.096 28.672 28.738 0.051 0.000 0.898 137 Q HN 0.460 nan 8.270 nan 0.000 0.426 138 D N -0.187 120.187 120.400 -0.044 0.000 2.104 138 D HA -0.173 4.468 4.640 0.001 0.000 0.194 138 D C 1.941 178.188 176.300 -0.088 0.000 0.994 138 D CA 1.020 54.992 54.000 -0.048 0.000 0.830 138 D CB -0.087 40.697 40.800 -0.026 0.000 0.959 138 D HN 0.233 nan 8.370 nan 0.000 0.452 139 Q N 0.557 120.277 119.800 -0.133 0.000 2.170 139 Q HA -0.106 4.234 4.340 0.001 0.000 0.203 139 Q C 2.039 177.902 176.000 -0.227 0.000 0.976 139 Q CA 0.762 56.460 55.803 -0.175 0.000 0.858 139 Q CB -0.177 28.442 28.738 -0.199 0.000 0.907 139 Q HN 0.543 nan 8.270 nan 0.000 0.433 140 E N 0.669 120.694 120.200 -0.293 0.000 2.047 140 E HA -0.153 4.197 4.350 0.001 0.000 0.191 140 E C 2.054 178.572 176.600 -0.137 0.000 0.987 140 E CA 0.720 56.962 56.400 -0.263 0.000 0.799 140 E CB 0.076 29.613 29.700 -0.271 0.000 0.752 140 E HN 0.436 nan 8.360 nan 0.000 0.449 141 Q N 0.137 119.878 119.800 -0.098 0.000 2.224 141 Q HA -0.086 4.255 4.340 0.001 0.000 0.203 141 Q C 2.104 178.085 176.000 -0.032 0.000 0.970 141 Q CA 0.720 56.494 55.803 -0.050 0.000 0.865 141 Q CB -0.011 28.706 28.738 -0.033 0.000 0.922 141 Q HN 0.161 nan 8.270 nan 0.000 0.445 142 R N 0.227 120.699 120.500 -0.046 0.000 2.115 142 R HA -0.001 4.340 4.340 0.001 0.000 0.226 142 R C 2.157 178.461 176.300 0.006 0.000 1.100 142 R CA 0.791 56.881 56.100 -0.016 0.000 0.980 142 R CB -0.084 30.194 30.300 -0.037 0.000 0.875 142 R HN 0.292 nan 8.270 nan 0.000 0.445 143 I N 0.628 121.168 120.570 -0.050 0.000 2.233 143 I HA -0.247 3.924 4.170 0.001 0.000 0.243 143 I C 2.148 178.284 176.117 0.032 0.000 1.093 143 I CA 0.834 62.105 61.300 -0.049 0.000 1.380 143 I CB -0.172 37.748 38.000 -0.134 0.000 1.067 143 I HN 0.103 nan 8.210 nan 0.000 0.413 144 L N 1.045 122.270 121.223 0.004 0.000 2.046 144 L HA -0.231 4.110 4.340 0.001 0.000 0.208 144 L C 2.517 179.416 176.870 0.048 0.000 1.077 144 L CA 1.848 56.702 54.840 0.023 0.000 0.747 144 L CB -1.256 40.804 42.059 0.001 0.000 0.896 144 L HN 0.317 nan 8.230 nan 0.000 0.432 145 K N -0.610 119.819 120.400 0.049 0.000 2.057 145 K HA -0.252 4.069 4.320 0.001 0.000 0.207 145 K C 2.299 178.941 176.600 0.070 0.000 1.049 145 K CA 1.470 57.785 56.287 0.046 0.000 0.931 145 K CB -0.291 32.232 32.500 0.038 0.000 0.714 145 K HN 0.069 nan 8.250 nan 0.000 0.440 146 F N 1.661 121.594 119.950 -0.029 0.000 2.095 146 F HA -0.167 4.360 4.527 0.001 0.000 0.298 146 F C 1.757 177.548 175.800 -0.014 0.000 1.104 146 F CA 1.463 59.448 58.000 -0.024 0.000 1.232 146 F CB -0.148 38.832 39.000 -0.033 0.000 0.987 146 F HN -0.027 nan 8.300 nan 0.000 0.475 147 L N -0.168 121.197 121.223 0.237 0.000 2.201 147 L HA -0.180 4.161 4.340 0.001 0.000 0.212 147 L C 2.255 179.138 176.870 0.021 0.000 1.105 147 L CA 1.361 56.285 54.840 0.140 0.000 0.775 147 L CB -0.640 41.509 42.059 0.150 0.000 0.913 147 L HN 0.223 nan 8.230 nan 0.000 0.440 148 E N -0.041 120.162 120.200 0.005 0.000 2.072 148 E HA -0.185 4.166 4.350 0.001 0.000 0.190 148 E C 2.027 178.592 176.600 -0.058 0.000 0.982 148 E CA 0.934 57.323 56.400 -0.018 0.000 0.803 148 E CB 0.059 29.754 29.700 -0.008 0.000 0.755 148 E HN 0.514 nan 8.360 nan 0.000 0.453 149 E N 0.621 120.758 120.200 -0.105 0.000 2.150 149 E HA -0.168 4.183 4.350 0.001 0.000 0.193 149 E C 2.104 178.597 176.600 -0.179 0.000 0.985 149 E CA 0.416 56.730 56.400 -0.143 0.000 0.814 149 E CB -0.010 29.581 29.700 -0.182 0.000 0.752 149 E HN 0.097 nan 8.360 nan 0.000 0.466 150 L N 0.177 121.258 121.223 -0.235 0.000 2.083 150 L HA -0.007 4.334 4.340 0.001 0.000 0.209 150 L C 0.763 177.576 176.870 -0.094 0.000 1.083 150 L CA 2.046 56.765 54.840 -0.202 0.000 0.752 150 L CB -0.176 41.776 42.059 -0.179 0.000 0.899 150 L HN 0.144 nan 8.230 nan 0.000 0.433 151 G N -0.280 108.482 108.800 -0.063 0.000 2.841 151 G HA2 -0.099 3.862 3.960 0.001 0.000 0.684 151 G HA3 -0.099 3.862 3.960 0.001 0.000 0.684 151 G C -0.881 174.013 174.900 -0.010 0.000 1.273 151 G CA -0.590 44.489 45.100 -0.034 0.000 0.811 151 G HN 0.211 nan 8.290 nan 0.000 0.631 152 E N 0.237 120.434 120.200 -0.006 0.000 2.415 152 E HA 0.399 4.750 4.350 0.001 0.000 0.263 152 E C 1.387 177.990 176.600 0.005 0.000 0.995 152 E CA 1.157 57.560 56.400 0.005 0.000 0.915 152 E CB 0.951 30.653 29.700 0.003 0.000 0.951 152 E HN 2.095 nan 8.360 nan 0.000 0.449 153 G N 2.962 111.769 108.800 0.011 0.000 2.217 153 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 153 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 153 G C 0.139 175.045 174.900 0.010 0.000 0.990 153 G CA -0.055 45.049 45.100 0.008 0.000 0.627 153 G HN 0.376 nan 8.290 nan 0.000 0.522 154 K N 1.250 121.660 120.400 0.016 0.000 2.201 154 K HA 0.793 5.114 4.320 0.001 0.000 0.278 154 K C 0.383 177.012 176.600 0.048 0.000 1.027 154 K CA 0.680 56.980 56.287 0.022 0.000 0.909 154 K CB 1.545 34.051 32.500 0.010 0.000 1.062 154 K HN 0.693 nan 8.250 nan 0.000 0.465 155 A N 1.833 124.685 122.820 0.053 0.000 2.330 155 A HA 0.818 5.139 4.320 0.001 0.000 0.329 155 A C -0.483 177.169 177.584 0.114 0.000 1.135 155 A CA -0.474 51.612 52.037 0.082 0.000 0.817 155 A CB 1.687 20.710 19.000 0.039 0.000 1.269 155 A HN 0.591 nan 8.150 nan 0.000 0.469 156 T N -0.794 113.861 114.554 0.167 0.000 2.792 156 T HA 0.654 5.005 4.350 0.001 0.000 0.303 156 T C -0.198 174.642 174.700 0.233 0.000 1.310 156 T CA 0.250 62.462 62.100 0.186 0.000 1.007 156 T CB 1.293 70.304 68.868 0.239 0.000 1.335 156 T HN 1.382 nan 8.240 nan 0.000 0.504 157 T N 0.284 114.960 114.554 0.203 0.000 2.902 157 T HA 0.677 5.028 4.350 0.001 0.000 0.280 157 T C 1.651 176.464 174.700 0.188 0.000 0.992 157 T CA -0.081 62.172 62.100 0.256 0.000 1.015 157 T CB 1.005 69.999 68.868 0.210 0.000 1.044 157 T HN 0.767 nan 8.240 nan 0.000 0.520 158 A N -0.125 122.819 122.820 0.206 0.000 1.969 158 A HA -0.111 4.210 4.320 0.001 0.000 0.218 158 A C 2.218 179.823 177.584 0.036 0.000 1.169 158 A CA 1.664 53.719 52.037 0.030 0.000 0.635 158 A CB -1.424 17.609 19.000 0.055 0.000 0.810 158 A HN 1.096 nan 8.150 nan 0.000 0.445 159 H N -0.499 118.584 119.070 0.022 0.000 2.321 159 H HA -0.188 4.368 4.556 0.001 0.000 0.300 159 H C 1.921 177.232 175.328 -0.029 0.000 1.087 159 H CA 2.038 58.088 56.048 0.003 0.000 1.319 159 H CB -0.070 29.709 29.762 0.028 0.000 1.379 159 H HN 0.505 nan 8.280 nan 0.000 0.501 160 D N 0.166 120.497 120.400 -0.114 0.000 2.097 160 D HA -0.134 4.507 4.640 0.001 0.000 0.195 160 D C 2.436 178.562 176.300 -0.289 0.000 0.989 160 D CA 0.502 54.392 54.000 -0.182 0.000 0.827 160 D CB -0.123 40.673 40.800 -0.007 0.000 0.966 160 D HN 0.202 nan 8.370 nan 0.000 0.456 161 L N 0.593 121.629 121.223 -0.312 0.000 1.989 161 L HA -0.160 4.180 4.340 0.001 0.000 0.211 161 L C 2.589 179.232 176.870 -0.379 0.000 1.071 161 L CA 1.643 56.184 54.840 -0.498 0.000 0.749 161 L CB -1.710 40.123 42.059 -0.376 0.000 0.890 161 L HN 0.151 nan 8.230 nan 0.000 0.431 162 S N -0.496 115.050 115.700 -0.256 0.000 2.365 162 S HA -0.176 4.294 4.470 0.001 0.000 0.225 162 S C 2.041 176.522 174.600 -0.198 0.000 1.039 162 S CA 1.635 59.721 58.200 -0.191 0.000 1.033 162 S CB -0.498 62.630 63.200 -0.120 0.000 0.887 162 S HN 0.540 nan 8.310 nan 0.000 0.447 163 G N 1.690 110.336 108.800 -0.255 0.000 2.414 163 G HA2 -0.131 3.829 3.960 0.001 0.000 0.215 163 G HA3 -0.131 3.829 3.960 0.001 0.000 0.215 163 G C 1.597 176.402 174.900 -0.158 0.000 1.188 163 G CA 0.665 45.638 45.100 -0.212 0.000 0.783 163 G HN 0.407 nan 8.290 nan 0.000 0.537 164 K N 0.344 120.629 120.400 -0.192 0.000 2.097 164 K HA 0.067 4.388 4.320 0.001 0.000 0.206 164 K C 2.363 178.895 176.600 -0.113 0.000 1.049 164 K CA 0.708 56.920 56.287 -0.124 0.000 0.933 164 K CB -0.497 31.912 32.500 -0.152 0.000 0.717 164 K HN 0.372 nan 8.250 nan 0.000 0.442 165 L N -0.529 120.581 121.223 -0.188 0.000 2.529 165 L HA 0.152 4.492 4.340 0.001 0.000 0.223 165 L C 0.974 177.788 176.870 -0.094 0.000 1.113 165 L CA 0.331 55.091 54.840 -0.133 0.000 0.861 165 L CB -0.261 41.689 42.059 -0.183 0.000 1.012 165 L HN 0.287 nan 8.230 nan 0.000 0.461 166 G N 1.160 109.903 108.800 -0.095 0.000 2.249 166 G HA2 -0.250 3.710 3.960 0.001 0.000 0.273 166 G HA3 -0.250 3.710 3.960 0.001 0.000 0.273 166 G C 0.113 174.975 174.900 -0.063 0.000 1.036 166 G CA 0.505 45.565 45.100 -0.067 0.000 0.824 166 G HN 0.298 nan 8.290 nan 0.000 0.504 167 T N 0.947 115.451 114.554 -0.082 0.000 2.829 167 T HA 0.560 4.911 4.350 0.001 0.000 0.280 167 T C -2.430 172.233 174.700 -0.063 0.000 0.999 167 T CA -1.122 60.936 62.100 -0.071 0.000 0.983 167 T CB 2.487 71.299 68.868 -0.093 0.000 0.968 167 T HN 0.001 nan 8.240 nan 0.000 0.446 168 P HA 0.094 nan 4.420 nan 0.000 0.264 168 P C 0.715 177.999 177.300 -0.026 0.000 1.183 168 P CA -0.095 62.991 63.100 -0.023 0.000 0.763 168 P CB 0.605 32.300 31.700 -0.009 0.000 0.807 169 K N 3.953 124.347 120.400 -0.011 0.000 2.211 169 K HA -0.230 4.091 4.320 0.001 0.000 0.204 169 K C 1.749 178.350 176.600 0.003 0.000 1.047 169 K CA 1.434 57.720 56.287 -0.002 0.000 0.935 169 K CB -0.023 32.504 32.500 0.045 0.000 0.728 169 K HN 0.277 nan 8.250 nan 0.000 0.452 170 K N 0.898 121.303 120.400 0.008 0.000 2.026 170 K HA -0.220 4.100 4.320 0.001 0.000 0.208 170 K C 1.990 178.596 176.600 0.011 0.000 1.048 170 K CA 1.833 58.127 56.287 0.012 0.000 0.929 170 K CB -0.031 32.475 32.500 0.011 0.000 0.713 170 K HN 0.219 nan 8.250 nan 0.000 0.439 171 E N 0.301 120.504 120.200 0.005 0.000 2.107 171 E HA -0.152 4.198 4.350 0.001 0.000 0.191 171 E C 2.008 178.590 176.600 -0.031 0.000 0.982 171 E CA 0.687 57.097 56.400 0.017 0.000 0.809 171 E CB 0.110 29.821 29.700 0.018 0.000 0.756 171 E HN 0.234 nan 8.360 nan 0.000 0.459 172 I N 2.074 122.599 120.570 -0.074 0.000 2.163 172 I HA -0.278 3.893 4.170 0.001 0.000 0.243 172 I C 2.092 178.108 176.117 -0.168 0.000 1.085 172 I CA 1.218 62.431 61.300 -0.146 0.000 1.347 172 I CB -1.298 36.607 38.000 -0.159 0.000 1.044 172 I HN 0.230 nan 8.210 nan 0.000 0.408 173 N N 0.735 119.387 118.700 -0.081 0.000 2.188 173 N HA -0.195 4.546 4.740 0.001 0.000 0.184 173 N C 1.946 177.512 175.510 0.093 0.000 1.018 173 N CA 0.940 53.992 53.050 0.004 0.000 0.858 173 N CB -0.309 38.262 38.487 0.140 0.000 0.989 173 N HN 0.276 nan 8.380 nan 0.000 0.426 174 R N 1.024 121.558 120.500 0.056 0.000 2.096 174 R HA -0.006 4.335 4.340 0.001 0.000 0.235 174 R C 1.804 178.165 176.300 0.101 0.000 1.127 174 R CA 1.067 57.221 56.100 0.090 0.000 0.968 174 R CB -0.557 29.802 30.300 0.099 0.000 0.861 174 R HN -0.025 nan 8.270 nan 0.000 0.440 175 V N 0.601 120.525 119.914 0.016 0.000 2.323 175 V HA -0.155 3.965 4.120 0.001 0.000 0.244 175 V C 2.330 178.335 176.094 -0.148 0.000 1.041 175 V CA 1.706 63.970 62.300 -0.061 0.000 1.025 175 V CB -0.448 31.248 31.823 -0.212 0.000 0.656 175 V HN 0.280 nan 8.190 nan 0.000 0.451 176 L N -1.305 119.716 121.223 -0.338 0.000 2.012 176 L HA -0.226 4.115 4.340 0.001 0.000 0.210 176 L C 2.539 179.083 176.870 -0.542 0.000 1.073 176 L CA 1.994 56.408 54.840 -0.710 0.000 0.748 176 L CB -0.731 40.386 42.059 -1.570 0.000 0.891 176 L HN 0.302 nan 8.230 nan 0.000 0.431 177 Y N -0.851 119.272 120.300 -0.295 0.000 2.352 177 Y HA -0.225 4.325 4.550 0.001 0.000 0.292 177 Y C 3.006 178.943 175.900 0.061 0.000 1.136 177 Y CA 1.529 59.653 58.100 0.040 0.000 1.227 177 Y CB -0.240 38.273 38.460 0.089 0.000 0.991 177 Y HN 0.149 nan 8.280 nan 0.000 0.545 178 S N -0.122 115.668 115.700 0.150 0.000 2.345 178 S HA -0.124 4.346 4.470 0.001 0.000 0.219 178 S C 1.954 176.608 174.600 0.089 0.000 1.031 178 S CA 1.017 59.290 58.200 0.122 0.000 0.984 178 S CB -0.469 62.807 63.200 0.126 0.000 0.874 178 S HN 0.428 nan 8.310 nan 0.000 0.451 179 L N 1.234 122.484 121.223 0.045 0.000 2.131 179 L HA -0.005 4.336 4.340 0.001 0.000 0.210 179 L C 2.894 179.808 176.870 0.074 0.000 1.092 179 L CA 1.110 55.973 54.840 0.039 0.000 0.759 179 L CB -0.596 41.460 42.059 -0.005 0.000 0.903 179 L HN 0.420 nan 8.230 nan 0.000 0.435 180 A N -0.108 122.781 122.820 0.114 0.000 1.969 180 A HA -0.207 4.114 4.320 0.001 0.000 0.218 180 A C 2.397 180.057 177.584 0.126 0.000 1.169 180 A CA 1.543 53.679 52.037 0.164 0.000 0.635 180 A CB -0.314 18.871 19.000 0.308 0.000 0.810 180 A HN 0.307 nan 8.150 nan 0.000 0.445 181 K N -0.009 120.468 120.400 0.128 0.000 2.155 181 K HA -0.069 4.252 4.320 0.001 0.000 0.203 181 K C 1.740 178.386 176.600 0.077 0.000 1.052 181 K CA 1.326 57.677 56.287 0.107 0.000 0.948 181 K CB -0.098 32.471 32.500 0.115 0.000 0.728 181 K HN 0.417 nan 8.250 nan 0.000 0.448 182 K N -1.077 119.365 120.400 0.071 0.000 2.288 182 K HA 0.002 4.323 4.320 0.001 0.000 0.201 182 K C 0.973 177.602 176.600 0.048 0.000 1.048 182 K CA 0.807 57.127 56.287 0.054 0.000 0.956 182 K CB 0.263 32.793 32.500 0.051 0.000 0.746 182 K HN 0.442 nan 8.250 nan 0.000 0.461 183 G N 1.172 110.005 108.800 0.055 0.000 2.175 183 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 183 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 183 G C 0.819 175.746 174.900 0.045 0.000 0.982 183 G CA 0.209 45.338 45.100 0.047 0.000 0.641 183 G HN 0.094 nan 8.290 nan 0.000 0.527 184 K N -0.480 119.948 120.400 0.048 0.000 2.103 184 K HA 0.205 4.526 4.320 0.001 0.000 0.204 184 K C 1.346 177.977 176.600 0.052 0.000 1.052 184 K CA 0.806 57.117 56.287 0.041 0.000 0.945 184 K CB 0.052 32.572 32.500 0.033 0.000 0.722 184 K HN 0.508 nan 8.250 nan 0.000 0.443 185 L N 0.231 121.499 121.223 0.076 0.000 2.301 185 L HA 0.361 4.701 4.340 0.001 0.000 0.264 185 L C -0.296 176.646 176.870 0.119 0.000 1.016 185 L CA -0.824 54.083 54.840 0.112 0.000 0.821 185 L CB 2.029 44.182 42.059 0.155 0.000 1.346 185 L HN -0.048 nan 8.230 nan 0.000 0.429 186 Q N 1.924 121.790 119.800 0.111 0.000 2.340 186 Q HA 0.313 4.654 4.340 0.001 0.000 0.268 186 Q C -1.248 174.725 176.000 -0.044 0.000 1.031 186 Q CA -0.722 55.103 55.803 0.035 0.000 0.804 186 Q CB 2.360 31.100 28.738 0.004 0.000 1.286 186 Q HN 0.393 nan 8.270 nan 0.000 0.448 187 K N 3.589 123.868 120.400 -0.202 0.000 2.211 187 K HA 0.238 4.558 4.320 0.001 0.000 0.275 187 K C -1.015 175.324 176.600 -0.435 0.000 1.024 187 K CA -0.222 55.699 56.287 -0.610 0.000 0.887 187 K CB 0.932 32.949 32.500 -0.804 0.000 1.084 187 K HN 0.589 nan 8.250 nan 0.000 0.463 188 E N 2.800 122.720 120.200 -0.467 0.000 2.109 188 E HA 0.217 4.567 4.350 0.001 0.000 0.278 188 E C -0.530 175.894 176.600 -0.293 0.000 0.954 188 E CA -0.687 55.543 56.400 -0.284 0.000 0.779 188 E CB 1.536 31.116 29.700 -0.200 0.000 1.093 188 E HN 0.677 nan 8.360 nan 0.000 0.401 189 A N 3.157 125.855 122.820 -0.204 0.000 2.561 189 A HA 0.477 4.797 4.320 0.001 0.000 0.234 189 A C 0.689 178.202 177.584 -0.118 0.000 1.055 189 A CA 0.953 52.898 52.037 -0.152 0.000 0.756 189 A CB 0.237 19.181 19.000 -0.093 0.000 0.986 189 A HN 0.774 nan 8.150 nan 0.000 0.505 190 G N -0.394 108.352 108.800 -0.089 0.000 2.341 190 G HA2 0.492 4.453 3.960 0.001 0.000 0.293 190 G HA3 0.492 4.453 3.960 0.001 0.000 0.293 190 G C -0.899 173.984 174.900 -0.027 0.000 1.298 190 G CA -0.043 45.024 45.100 -0.055 0.000 0.868 190 G HN 1.127 nan 8.290 nan 0.000 0.540 191 T N 2.880 117.428 114.554 -0.011 0.000 3.009 191 T HA 0.624 4.975 4.350 0.001 0.000 0.346 191 T C -1.776 172.931 174.700 0.011 0.000 1.092 191 T CA -0.555 61.550 62.100 0.009 0.000 1.080 191 T CB 1.422 70.294 68.868 0.007 0.000 1.037 191 T HN 0.730 nan 8.240 nan 0.000 0.487 192 P HA 0.543 nan 4.420 nan 0.000 0.279 192 P C -3.051 174.261 177.300 0.020 0.000 1.276 192 P CA -1.770 61.363 63.100 0.055 0.000 0.801 192 P CB 0.169 31.925 31.700 0.094 0.000 1.127 193 P HA 0.241 nan 4.420 nan 0.000 0.274 193 P C -0.499 176.638 177.300 -0.272 0.000 1.231 193 P CA 0.062 63.043 63.100 -0.199 0.000 0.790 193 P CB 0.446 31.972 31.700 -0.291 0.000 0.951 194 L N 2.141 123.113 121.223 -0.418 0.000 2.334 194 L HA 0.533 4.874 4.340 0.001 0.000 0.275 194 L C -0.606 175.939 176.870 -0.542 0.000 1.036 194 L CA -0.457 54.221 54.840 -0.271 0.000 0.807 194 L CB 1.025 43.007 42.059 -0.129 0.000 1.231 194 L HN 0.401 nan 8.230 nan 0.000 0.438 195 W N 2.400 123.684 121.300 -0.026 0.000 2.819 195 W HA 0.664 5.324 4.660 0.000 0.000 0.337 195 W C -0.553 175.962 176.519 -0.007 0.000 1.077 195 W CA -0.584 56.738 57.345 -0.039 0.000 1.226 195 W CB 1.699 31.124 29.460 -0.059 0.000 1.419 195 W HN 0.319 nan 8.180 nan 0.000 0.502 196 K N 0.929 121.453 120.400 0.206 0.000 2.578 196 K HA 0.586 4.906 4.320 0.001 0.000 0.287 196 K C -1.415 175.246 176.600 0.102 0.000 1.010 196 K CA -0.953 55.412 56.287 0.130 0.000 0.889 196 K CB 1.375 33.915 32.500 0.068 0.000 1.514 196 K HN 0.278 nan 8.250 nan 0.000 0.424 197 I N 1.854 122.468 120.570 0.074 0.000 2.352 197 I HA 0.239 4.409 4.170 0.001 0.000 0.290 197 I C 0.323 176.461 176.117 0.036 0.000 1.036 197 I CA -0.261 61.070 61.300 0.053 0.000 1.336 197 I CB 0.707 38.730 38.000 0.039 0.000 1.407 197 I HN 0.818 nan 8.210 nan 0.000 0.497 198 A N 7.113 129.951 122.820 0.031 0.000 2.363 198 A HA 0.472 4.792 4.320 0.001 0.000 0.270 198 A C 0.292 177.884 177.584 0.013 0.000 1.121 198 A CA -0.408 51.640 52.037 0.018 0.000 0.800 198 A CB 0.797 19.806 19.000 0.015 0.000 1.052 198 A HN 0.655 nan 8.150 nan 0.000 0.493 199 V N 0.000 119.919 119.914 0.008 0.000 2.409 199 V HA 0.000 4.121 4.120 0.001 0.000 0.244 199 V CA 0.000 62.303 62.300 0.006 0.000 1.235 199 V CB 0.000 31.825 31.823 0.002 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556