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 2gxb_1_B DATA FIRST_RESID 139 DATA SEQUENCE MEQRILKFLE ELGEGKATTA HDLSGKLGTP KKEINRVLYS LAKKGKLQKE DATA SEQUENCE AGTPPLWKIA VST 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 139 M HA 0.000 nan 4.480 nan 0.000 0.227 139 M C 0.000 176.278 176.300 -0.036 0.000 1.140 139 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 139 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 140 E N 1.473 121.656 120.200 -0.029 0.000 2.077 140 E HA -0.222 4.128 4.350 0.000 0.000 0.193 140 E C 0.807 177.400 176.600 -0.012 0.000 0.989 140 E CA 1.837 58.221 56.400 -0.026 0.000 0.800 140 E CB 0.085 29.775 29.700 -0.016 0.000 0.746 140 E HN 0.713 nan 8.360 nan 0.000 0.452 141 Q N 0.364 120.161 119.800 -0.004 0.000 2.167 141 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 141 Q C 1.979 177.989 176.000 0.016 0.000 0.970 141 Q CA 0.936 56.743 55.803 0.007 0.000 0.855 141 Q CB -0.101 28.640 28.738 0.006 0.000 0.911 141 Q HN 0.090 nan 8.270 nan 0.000 0.438 142 R N 0.041 120.546 120.500 0.008 0.000 2.075 142 R HA -0.024 4.316 4.340 0.000 0.000 0.232 142 R C 1.904 178.228 176.300 0.041 0.000 1.126 142 R CA 1.102 57.213 56.100 0.019 0.000 0.963 142 R CB -0.138 30.157 30.300 -0.008 0.000 0.858 142 R HN 0.247 nan 8.270 nan 0.000 0.435 143 I N 0.392 120.966 120.570 0.006 0.000 2.252 143 I HA -0.283 3.888 4.170 0.000 0.000 0.245 143 I C 2.015 178.177 176.117 0.075 0.000 1.102 143 I CA 1.082 62.391 61.300 0.014 0.000 1.385 143 I CB -0.112 37.850 38.000 -0.062 0.000 1.064 143 I HN 0.203 nan 8.210 nan 0.000 0.414 144 L N 0.899 122.149 121.223 0.045 0.000 2.042 144 L HA -0.284 4.056 4.340 0.000 0.000 0.210 144 L C 3.128 180.036 176.870 0.064 0.000 1.076 144 L CA 1.966 56.836 54.840 0.050 0.000 0.749 144 L CB -0.986 41.091 42.059 0.030 0.000 0.893 144 L HN 0.245 nan 8.230 nan 0.000 0.432 145 K N -0.065 120.376 120.400 0.068 0.000 2.026 145 K HA -0.253 4.067 4.320 0.000 0.000 0.208 145 K C 1.858 178.506 176.600 0.080 0.000 1.048 145 K CA 1.899 58.222 56.287 0.061 0.000 0.929 145 K CB -1.434 31.101 32.500 0.059 0.000 0.713 145 K HN 0.296 nan 8.250 nan 0.000 0.439 146 F N 0.876 120.822 119.950 -0.007 0.000 2.102 146 F HA 0.015 4.542 4.527 0.000 0.000 0.298 146 F C 2.063 177.866 175.800 0.004 0.000 1.105 146 F CA 1.400 59.398 58.000 -0.004 0.000 1.239 146 F CB 0.028 39.022 39.000 -0.010 0.000 0.991 146 F HN 0.082 nan 8.300 nan 0.000 0.474 147 L N -0.212 121.138 121.223 0.210 0.000 2.217 147 L HA -0.152 4.188 4.340 0.000 0.000 0.211 147 L C 2.226 179.103 176.870 0.012 0.000 1.107 147 L CA 1.135 56.048 54.840 0.121 0.000 0.783 147 L CB -0.588 41.564 42.059 0.155 0.000 0.919 147 L HN 0.184 nan 8.230 nan 0.000 0.442 148 E N 0.304 120.505 120.200 0.002 0.000 2.028 148 E HA -0.229 4.121 4.350 0.000 0.000 0.191 148 E C 1.985 178.543 176.600 -0.070 0.000 0.988 148 E CA 1.284 57.671 56.400 -0.021 0.000 0.799 148 E CB 0.032 29.728 29.700 -0.007 0.000 0.755 148 E HN 0.448 nan 8.360 nan 0.000 0.447 149 E N 0.324 120.450 120.200 -0.123 0.000 2.338 149 E HA -0.169 4.182 4.350 0.000 0.000 0.197 149 E C 1.864 178.332 176.600 -0.219 0.000 1.007 149 E CA 0.134 56.432 56.400 -0.170 0.000 0.849 149 E CB 0.030 29.605 29.700 -0.208 0.000 0.774 149 E HN 0.101 nan 8.360 nan 0.000 0.506 150 L N -0.077 120.992 121.223 -0.257 0.000 2.191 150 L HA -0.043 4.297 4.340 0.000 0.000 0.212 150 L C 0.874 177.681 176.870 -0.104 0.000 1.103 150 L CA 1.851 56.565 54.840 -0.210 0.000 0.769 150 L CB -0.249 41.725 42.059 -0.142 0.000 0.908 150 L HN 0.165 nan 8.230 nan 0.000 0.438 151 G N -0.972 107.782 108.800 -0.076 0.000 2.440 151 G HA2 -0.141 3.819 3.960 0.000 0.000 0.684 151 G HA3 -0.141 3.819 3.960 0.000 0.000 0.684 151 G C -0.867 174.018 174.900 -0.026 0.000 1.309 151 G CA -0.413 44.660 45.100 -0.046 0.000 0.931 151 G HN 0.153 nan 8.290 nan 0.000 0.612 152 E N 0.066 120.255 120.200 -0.019 0.000 2.366 152 E HA 0.431 4.781 4.350 0.000 0.000 0.266 152 E C 1.486 178.082 176.600 -0.006 0.000 1.015 152 E CA 1.579 57.973 56.400 -0.010 0.000 0.906 152 E CB 0.149 29.843 29.700 -0.010 0.000 0.979 152 E HN 2.302 nan 8.360 nan 0.000 0.443 153 G N 3.438 112.237 108.800 -0.001 0.000 2.166 153 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 153 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 153 G C 0.076 174.979 174.900 0.005 0.000 0.986 153 G CA 0.711 45.812 45.100 0.002 0.000 0.683 153 G HN 0.448 nan 8.290 nan 0.000 0.527 154 K N 0.370 120.774 120.400 0.008 0.000 2.118 154 K HA 0.803 5.123 4.320 0.000 0.000 0.267 154 K C 0.360 176.983 176.600 0.038 0.000 0.991 154 K CA 0.573 56.869 56.287 0.015 0.000 0.916 154 K CB 1.569 34.071 32.500 0.003 0.000 1.041 154 K HN 0.762 nan 8.250 nan 0.000 0.455 155 A N 1.169 124.019 122.820 0.050 0.000 2.498 155 A HA 0.774 5.094 4.320 0.000 0.000 0.298 155 A C -0.792 176.857 177.584 0.109 0.000 1.075 155 A CA -0.511 51.576 52.037 0.083 0.000 0.714 155 A CB 2.008 21.037 19.000 0.050 0.000 1.299 155 A HN 0.584 nan 8.150 nan 0.000 0.407 156 T N -0.713 113.941 114.554 0.167 0.000 2.681 156 T HA 0.736 5.086 4.350 0.000 0.000 0.296 156 T C -0.141 174.705 174.700 0.243 0.000 1.157 156 T CA 0.377 62.585 62.100 0.179 0.000 1.025 156 T CB 1.348 70.335 68.868 0.198 0.000 1.441 156 T HN 1.452 nan 8.240 nan 0.000 0.504 157 T N -0.140 114.544 114.554 0.215 0.000 2.927 157 T HA 0.692 5.042 4.350 0.000 0.000 0.281 157 T C 1.560 176.387 174.700 0.212 0.000 0.998 157 T CA -0.082 62.172 62.100 0.258 0.000 1.019 157 T CB 1.033 70.018 68.868 0.194 0.000 1.061 157 T HN 0.718 nan 8.240 nan 0.000 0.518 158 A N 0.116 123.064 122.820 0.214 0.000 1.902 158 A HA -0.084 4.236 4.320 0.000 0.000 0.217 158 A C 2.139 179.757 177.584 0.057 0.000 1.181 158 A CA 2.113 54.183 52.037 0.055 0.000 0.623 158 A CB -1.613 17.426 19.000 0.066 0.000 0.818 158 A HN 1.130 nan 8.150 nan 0.000 0.443 159 H N -0.361 118.732 119.070 0.039 0.000 2.353 159 H HA -0.208 4.348 4.556 0.000 0.000 0.298 159 H C 1.854 177.181 175.328 -0.001 0.000 1.103 159 H CA 2.270 58.329 56.048 0.019 0.000 1.293 159 H CB -0.173 29.612 29.762 0.037 0.000 1.372 159 H HN 0.600 nan 8.280 nan 0.000 0.501 160 D N -0.688 119.814 120.400 0.170 0.000 2.097 160 D HA -0.124 4.516 4.640 0.000 0.000 0.197 160 D C 2.266 178.534 176.300 -0.053 0.000 0.984 160 D CA 1.087 55.146 54.000 0.098 0.000 0.826 160 D CB -0.101 40.784 40.800 0.141 0.000 0.973 160 D HN 0.405 nan 8.370 nan 0.000 0.460 161 L N -0.045 121.117 121.223 -0.102 0.000 2.042 161 L HA -0.173 4.168 4.340 0.000 0.000 0.210 161 L C 2.581 179.287 176.870 -0.273 0.000 1.076 161 L CA 1.112 55.782 54.840 -0.282 0.000 0.749 161 L CB -0.566 41.350 42.059 -0.238 0.000 0.893 161 L HN 0.113 nan 8.230 nan 0.000 0.432 162 S N -0.161 115.421 115.700 -0.197 0.000 2.359 162 S HA -0.194 4.276 4.470 0.000 0.000 0.223 162 S C 2.024 176.508 174.600 -0.195 0.000 1.039 162 S CA 1.662 59.745 58.200 -0.195 0.000 1.042 162 S CB -0.556 62.520 63.200 -0.207 0.000 0.915 162 S HN 0.556 nan 8.310 nan 0.000 0.439 163 G N 0.566 109.247 108.800 -0.198 0.000 2.421 163 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 163 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 163 G C 1.559 176.383 174.900 -0.126 0.000 1.171 163 G CA 1.157 46.170 45.100 -0.143 0.000 0.775 163 G HN 0.496 nan 8.290 nan 0.000 0.543 164 K N -0.352 119.944 120.400 -0.173 0.000 2.217 164 K HA 0.237 4.557 4.320 0.000 0.000 0.202 164 K C 2.077 178.542 176.600 -0.225 0.000 1.051 164 K CA 0.450 56.626 56.287 -0.186 0.000 0.952 164 K CB -0.114 32.203 32.500 -0.305 0.000 0.736 164 K HN 0.316 nan 8.250 nan 0.000 0.453 165 L N -0.976 120.081 121.223 -0.275 0.000 2.640 165 L HA 0.277 4.617 4.340 0.000 0.000 0.230 165 L C 0.572 177.363 176.870 -0.131 0.000 1.123 165 L CA 0.062 54.776 54.840 -0.209 0.000 0.900 165 L CB 0.249 42.154 42.059 -0.257 0.000 1.146 165 L HN 0.282 nan 8.230 nan 0.000 0.484 166 G N 1.599 110.328 108.800 -0.119 0.000 2.366 166 G HA2 -0.249 3.711 3.960 0.000 0.000 0.299 166 G HA3 -0.249 3.711 3.960 0.000 0.000 0.299 166 G C 0.020 174.867 174.900 -0.087 0.000 1.020 166 G CA 0.622 45.669 45.100 -0.088 0.000 1.026 166 G HN 0.304 nan 8.290 nan 0.000 0.512 167 T N 0.713 115.204 114.554 -0.106 0.000 2.886 167 T HA 0.553 4.903 4.350 0.000 0.000 0.292 167 T C -2.589 172.052 174.700 -0.097 0.000 1.012 167 T CA -1.077 60.966 62.100 -0.095 0.000 0.982 167 T CB 2.804 71.609 68.868 -0.104 0.000 1.018 167 T HN 0.016 nan 8.240 nan 0.000 0.451 168 P HA 0.076 nan 4.420 nan 0.000 0.264 168 P C 0.772 178.028 177.300 -0.074 0.000 1.183 168 P CA -0.037 63.021 63.100 -0.070 0.000 0.763 168 P CB 0.690 32.360 31.700 -0.050 0.000 0.807 169 K N 4.265 124.621 120.400 -0.073 0.000 2.103 169 K HA -0.245 4.075 4.320 0.000 0.000 0.207 169 K C 1.842 178.423 176.600 -0.032 0.000 1.048 169 K CA 1.573 57.826 56.287 -0.056 0.000 0.930 169 K CB -0.121 32.360 32.500 -0.031 0.000 0.716 169 K HN 0.264 nan 8.250 nan 0.000 0.444 170 K N 0.895 121.281 120.400 -0.024 0.000 2.052 170 K HA -0.290 4.030 4.320 0.000 0.000 0.215 170 K C 2.062 178.645 176.600 -0.029 0.000 1.053 170 K CA 2.284 58.559 56.287 -0.019 0.000 0.934 170 K CB -0.137 32.351 32.500 -0.021 0.000 0.717 170 K HN 0.303 nan 8.250 nan 0.000 0.450 171 E N 0.038 120.213 120.200 -0.042 0.000 2.072 171 E HA -0.156 4.195 4.350 0.000 0.000 0.190 171 E C 2.118 178.676 176.600 -0.070 0.000 0.982 171 E CA 0.753 57.123 56.400 -0.050 0.000 0.803 171 E CB 0.066 29.734 29.700 -0.053 0.000 0.755 171 E HN 0.239 nan 8.360 nan 0.000 0.453 172 I N 2.171 122.687 120.570 -0.090 0.000 2.118 172 I HA -0.311 3.859 4.170 0.000 0.000 0.241 172 I C 2.169 178.191 176.117 -0.159 0.000 1.070 172 I CA 1.345 62.563 61.300 -0.136 0.000 1.327 172 I CB -1.407 36.506 38.000 -0.145 0.000 1.034 172 I HN 0.246 nan 8.210 nan 0.000 0.405 173 N N 0.568 119.218 118.700 -0.084 0.000 2.120 173 N HA -0.191 4.549 4.740 0.000 0.000 0.188 173 N C 1.971 177.525 175.510 0.074 0.000 1.024 173 N CA 0.971 54.023 53.050 0.003 0.000 0.852 173 N CB -0.378 38.189 38.487 0.133 0.000 1.003 173 N HN 0.346 nan 8.380 nan 0.000 0.424 174 R N 0.779 121.289 120.500 0.017 0.000 2.091 174 R HA -0.084 4.256 4.340 0.000 0.000 0.238 174 R C 1.837 178.140 176.300 0.004 0.000 1.136 174 R CA 1.236 57.347 56.100 0.019 0.000 0.959 174 R CB -0.140 30.153 30.300 -0.012 0.000 0.856 174 R HN -0.005 nan 8.270 nan 0.000 0.437 175 V N 1.181 121.059 119.914 -0.061 0.000 2.379 175 V HA -0.212 3.908 4.120 0.000 0.000 0.245 175 V C 2.377 178.376 176.094 -0.159 0.000 1.044 175 V CA 1.513 63.760 62.300 -0.089 0.000 1.036 175 V CB -0.361 31.400 31.823 -0.104 0.000 0.664 175 V HN 0.322 nan 8.190 nan 0.000 0.453 176 L N -1.405 119.619 121.223 -0.333 0.000 2.012 176 L HA -0.219 4.121 4.340 0.000 0.000 0.210 176 L C 2.530 179.099 176.870 -0.501 0.000 1.073 176 L CA 1.994 56.406 54.840 -0.714 0.000 0.748 176 L CB -0.685 40.401 42.059 -1.622 0.000 0.891 176 L HN 0.289 nan 8.230 nan 0.000 0.431 177 Y N 0.164 120.317 120.300 -0.245 0.000 2.274 177 Y HA -0.247 4.304 4.550 0.000 0.000 0.290 177 Y C 3.022 178.959 175.900 0.063 0.000 1.145 177 Y CA 1.536 59.681 58.100 0.076 0.000 1.203 177 Y CB -0.429 38.098 38.460 0.111 0.000 0.984 177 Y HN 0.292 nan 8.280 nan 0.000 0.533 178 S N -0.235 115.543 115.700 0.130 0.000 2.371 178 S HA -0.163 4.307 4.470 0.000 0.000 0.224 178 S C 1.972 176.607 174.600 0.058 0.000 1.029 178 S CA 1.022 59.271 58.200 0.082 0.000 0.978 178 S CB -0.970 62.255 63.200 0.043 0.000 0.833 178 S HN 0.417 nan 8.310 nan 0.000 0.466 179 L N 1.570 122.806 121.223 0.022 0.000 2.042 179 L HA -0.134 4.206 4.340 0.000 0.000 0.210 179 L C 3.131 180.044 176.870 0.070 0.000 1.076 179 L CA 1.299 56.154 54.840 0.026 0.000 0.749 179 L CB -0.838 41.214 42.059 -0.011 0.000 0.893 179 L HN 0.464 nan 8.230 nan 0.000 0.432 180 A N -0.184 122.709 122.820 0.121 0.000 1.877 180 A HA -0.240 4.080 4.320 0.000 0.000 0.216 180 A C 2.328 179.978 177.584 0.111 0.000 1.186 180 A CA 1.740 53.870 52.037 0.155 0.000 0.620 180 A CB -0.423 18.728 19.000 0.252 0.000 0.822 180 A HN 0.278 nan 8.150 nan 0.000 0.443 181 K N -0.269 120.202 120.400 0.117 0.000 2.089 181 K HA -0.191 4.129 4.320 0.000 0.000 0.210 181 K C 1.832 178.469 176.600 0.062 0.000 1.048 181 K CA 1.938 58.279 56.287 0.089 0.000 0.926 181 K CB -0.182 32.372 32.500 0.089 0.000 0.714 181 K HN 0.417 nan 8.250 nan 0.000 0.448 182 K N -0.900 119.534 120.400 0.057 0.000 2.504 182 K HA -0.027 4.293 4.320 0.000 0.000 0.195 182 K C 0.911 177.534 176.600 0.039 0.000 1.036 182 K CA 0.604 56.916 56.287 0.041 0.000 0.984 182 K CB 0.327 32.847 32.500 0.034 0.000 0.788 182 K HN 0.432 nan 8.250 nan 0.000 0.488 183 G N 1.606 110.434 108.800 0.047 0.000 2.143 183 G HA2 -0.313 3.647 3.960 0.000 0.000 0.249 183 G HA3 -0.313 3.647 3.960 0.000 0.000 0.249 183 G C 0.660 175.585 174.900 0.040 0.000 0.981 183 G CA 0.615 45.739 45.100 0.041 0.000 0.665 183 G HN 0.328 nan 8.290 nan 0.000 0.528 184 K N -0.940 119.487 120.400 0.046 0.000 2.262 184 K HA 0.389 4.709 4.320 0.000 0.000 0.200 184 K C 1.075 177.710 176.600 0.059 0.000 1.049 184 K CA 0.494 56.807 56.287 0.043 0.000 0.979 184 K CB 0.341 32.861 32.500 0.035 0.000 0.773 184 K HN 0.412 nan 8.250 nan 0.000 0.474 185 L N 0.605 121.879 121.223 0.085 0.000 2.323 185 L HA 0.351 4.691 4.340 0.000 0.000 0.265 185 L C -0.636 176.303 176.870 0.116 0.000 1.012 185 L CA -1.043 53.873 54.840 0.127 0.000 0.820 185 L CB 1.977 44.163 42.059 0.211 0.000 1.334 185 L HN -0.055 nan 8.230 nan 0.000 0.427 186 Q N 2.233 122.088 119.800 0.090 0.000 2.293 186 Q HA 0.261 4.601 4.340 0.000 0.000 0.261 186 Q C -0.922 175.021 176.000 -0.095 0.000 0.960 186 Q CA -0.603 55.203 55.803 0.005 0.000 0.882 186 Q CB 1.655 30.381 28.738 -0.019 0.000 1.275 186 Q HN 0.340 nan 8.270 nan 0.000 0.445 187 K N 4.017 124.246 120.400 -0.285 0.000 2.267 187 K HA 0.173 4.493 4.320 0.000 0.000 0.282 187 K C -0.824 175.493 176.600 -0.472 0.000 1.078 187 K CA -0.172 55.666 56.287 -0.749 0.000 0.903 187 K CB 0.741 32.657 32.500 -0.974 0.000 1.111 187 K HN 0.708 nan 8.250 nan 0.000 0.475 188 E N 1.768 121.700 120.200 -0.445 0.000 2.383 188 E HA 0.125 4.475 4.350 0.000 0.000 0.264 188 E C -0.194 176.251 176.600 -0.259 0.000 1.050 188 E CA -0.474 55.764 56.400 -0.269 0.000 0.896 188 E CB 1.043 30.627 29.700 -0.194 0.000 0.982 188 E HN 0.657 nan 8.360 nan 0.000 0.424 189 A N 1.945 124.668 122.820 -0.161 0.000 2.406 189 A HA 0.547 4.867 4.320 0.000 0.000 0.243 189 A C 0.652 178.175 177.584 -0.102 0.000 1.082 189 A CA 0.634 52.599 52.037 -0.119 0.000 0.786 189 A CB 0.045 18.998 19.000 -0.077 0.000 1.029 189 A HN 0.755 nan 8.150 nan 0.000 0.495 190 G N -0.917 107.839 108.800 -0.073 0.000 2.498 190 G HA2 0.332 4.292 3.960 0.000 0.000 0.651 190 G HA3 0.332 4.292 3.960 0.000 0.000 0.651 190 G C -0.483 174.393 174.900 -0.039 0.000 1.284 190 G CA -0.208 44.862 45.100 -0.050 0.000 0.950 190 G HN 1.426 nan 8.290 nan 0.000 0.511 191 T N 2.626 117.168 114.554 -0.019 0.000 2.937 191 T HA 0.668 5.019 4.350 0.000 0.000 0.297 191 T C -1.939 172.763 174.700 0.003 0.000 0.991 191 T CA -0.354 61.747 62.100 0.002 0.000 0.990 191 T CB 1.610 70.482 68.868 0.008 0.000 0.991 191 T HN 0.792 nan 8.240 nan 0.000 0.440 192 P HA 0.372 nan 4.420 nan 0.000 0.271 192 P C -2.859 174.454 177.300 0.023 0.000 1.218 192 P CA -1.374 61.754 63.100 0.047 0.000 0.780 192 P CB -0.254 31.489 31.700 0.073 0.000 0.901 193 P HA 0.105 nan 4.420 nan 0.000 0.266 193 P C -0.351 176.836 177.300 -0.188 0.000 1.195 193 P CA 0.405 63.412 63.100 -0.155 0.000 0.768 193 P CB 0.356 31.927 31.700 -0.215 0.000 0.838 194 L N 3.074 124.107 121.223 -0.317 0.000 2.334 194 L HA 0.519 4.859 4.340 0.000 0.000 0.275 194 L C -0.486 176.129 176.870 -0.425 0.000 1.036 194 L CA -0.463 54.261 54.840 -0.193 0.000 0.807 194 L CB 1.013 43.020 42.059 -0.087 0.000 1.231 194 L HN 0.402 nan 8.230 nan 0.000 0.438 195 W N 2.749 124.036 121.300 -0.022 0.000 2.739 195 W HA 0.601 5.261 4.660 0.000 0.000 0.331 195 W C -0.524 175.991 176.519 -0.006 0.000 1.049 195 W CA -0.623 56.701 57.345 -0.034 0.000 1.234 195 W CB 1.601 31.032 29.460 -0.049 0.000 1.404 195 W HN 0.292 nan 8.180 nan 0.000 0.477 196 K N 1.566 122.081 120.400 0.192 0.000 2.495 196 K HA 0.610 4.930 4.320 0.000 0.000 0.268 196 K C -0.720 175.943 176.600 0.105 0.000 1.008 196 K CA -1.008 55.353 56.287 0.124 0.000 0.882 196 K CB 1.556 34.093 32.500 0.062 0.000 1.443 196 K HN 0.217 nan 8.250 nan 0.000 0.447 197 I N 1.872 122.487 120.570 0.075 0.000 2.683 197 I HA 0.005 4.175 4.170 0.000 0.000 0.286 197 I C 0.818 176.961 176.117 0.043 0.000 1.175 197 I CA 0.194 61.529 61.300 0.057 0.000 1.429 197 I CB 0.319 38.342 38.000 0.039 0.000 1.371 197 I HN 0.850 nan 8.210 nan 0.000 0.569 198 A N 7.182 130.027 122.820 0.043 0.000 2.498 198 A HA 0.268 4.588 4.320 0.000 0.000 0.239 198 A C 0.142 177.737 177.584 0.020 0.000 1.068 198 A CA -0.315 51.740 52.037 0.030 0.000 0.766 198 A CB 0.135 19.154 19.000 0.032 0.000 1.003 198 A HN 0.499 nan 8.150 nan 0.000 0.497 199 V N 3.317 123.239 119.914 0.012 0.000 2.488 199 V HA 0.371 4.491 4.120 0.000 0.000 0.277 199 V C 0.741 176.840 176.094 0.008 0.000 1.046 199 V CA 0.394 62.698 62.300 0.008 0.000 0.986 199 V CB 0.676 32.501 31.823 0.003 0.000 0.989 199 V HN 1.059 nan 8.190 nan 0.000 0.475 200 S N 3.153 118.858 115.700 0.008 0.000 2.664 200 S HA 0.712 5.182 4.470 0.000 0.000 0.304 200 S C -0.212 174.392 174.600 0.006 0.000 1.099 200 S CA -0.742 57.463 58.200 0.008 0.000 1.003 200 S CB 1.943 65.149 63.200 0.010 0.000 1.092 200 S HN 0.586 nan 8.310 nan 0.000 0.525 201 T N 0.000 114.558 114.554 0.006 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.103 62.100 0.005 0.000 1.349 201 T CB 0.000 68.871 68.868 0.005 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658