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 2acj_1_C DATA FIRST_RESID -3 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEQRILKF DATA SEQUENCE LEELGEGKAT TAHDLSGKLG TPKKEINRVL YSLAKKGKLQ KEAGTPPLWK DATA SEQUENCE IAVSTQ 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 -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.374 174.600 -0.377 0.000 1.055 -3 S CA 0.000 58.042 58.200 -0.263 0.000 1.107 -3 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 -2 H N 2.795 121.859 119.070 -0.010 0.000 2.517 -2 H HA 0.226 4.782 4.556 -0.000 0.000 0.282 -2 H C 0.837 176.158 175.328 -0.011 0.000 1.023 -2 H CA -0.159 55.885 56.048 -0.007 0.000 1.169 -2 H CB 0.156 29.916 29.762 -0.004 0.000 1.454 -2 H HN 0.463 nan 8.280 nan 0.000 0.556 141 Q N 1.565 121.386 119.800 0.035 0.000 2.079 141 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 141 Q C 2.006 178.044 176.000 0.063 0.000 0.974 141 Q CA 1.799 57.637 55.803 0.060 0.000 0.840 141 Q CB -0.165 28.636 28.738 0.104 0.000 0.898 141 Q HN 0.071 nan 8.270 nan 0.000 0.430 142 R N -0.019 120.519 120.500 0.064 0.000 2.115 142 R HA -0.013 4.327 4.340 -0.000 0.000 0.230 142 R C 1.781 178.130 176.300 0.083 0.000 1.111 142 R CA 1.049 57.189 56.100 0.068 0.000 0.976 142 R CB -0.167 30.163 30.300 0.049 0.000 0.870 142 R HN 0.272 nan 8.270 nan 0.000 0.445 143 I N -0.195 120.401 120.570 0.044 0.000 2.277 143 I HA -0.195 3.974 4.170 -0.000 0.000 0.243 143 I C 1.902 178.077 176.117 0.097 0.000 1.094 143 I CA 0.730 62.053 61.300 0.039 0.000 1.393 143 I CB -0.041 37.932 38.000 -0.046 0.000 1.078 143 I HN 0.193 nan 8.210 nan 0.000 0.417 144 L N 0.845 122.107 121.223 0.064 0.000 2.042 144 L HA -0.279 4.060 4.340 -0.000 0.000 0.210 144 L C 2.626 179.546 176.870 0.085 0.000 1.076 144 L CA 1.576 56.456 54.840 0.068 0.000 0.749 144 L CB -0.509 41.578 42.059 0.046 0.000 0.893 144 L HN 0.233 nan 8.230 nan 0.000 0.432 145 K N -0.222 120.231 120.400 0.088 0.000 2.057 145 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 145 K C 2.228 178.885 176.600 0.095 0.000 1.049 145 K CA 1.674 58.007 56.287 0.077 0.000 0.931 145 K CB -0.235 32.309 32.500 0.073 0.000 0.714 145 K HN 0.133 nan 8.250 nan 0.000 0.440 146 F N 1.769 121.721 119.950 0.004 0.000 2.113 146 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 146 F C 1.739 177.547 175.800 0.012 0.000 1.103 146 F CA 1.207 59.210 58.000 0.005 0.000 1.248 146 F CB -0.121 38.878 39.000 -0.001 0.000 0.999 146 F HN -0.049 nan 8.300 nan 0.000 0.475 147 L N -0.211 121.189 121.223 0.296 0.000 2.265 147 L HA -0.170 4.170 4.340 -0.000 0.000 0.215 147 L C 2.217 179.124 176.870 0.061 0.000 1.117 147 L CA 1.310 56.266 54.840 0.194 0.000 0.782 147 L CB -0.609 41.558 42.059 0.180 0.000 0.914 147 L HN 0.254 nan 8.230 nan 0.000 0.441 148 E N 0.178 120.396 120.200 0.030 0.000 2.060 148 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 148 E C 1.854 178.422 176.600 -0.053 0.000 0.974 148 E CA 0.547 56.946 56.400 -0.002 0.000 0.808 148 E CB 0.214 29.918 29.700 0.007 0.000 0.768 148 E HN 0.385 nan 8.360 nan 0.000 0.453 149 E N 0.189 120.325 120.200 -0.107 0.000 2.472 149 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 149 E C 1.725 178.192 176.600 -0.221 0.000 1.046 149 E CA 0.051 56.353 56.400 -0.164 0.000 0.871 149 E CB 0.168 29.747 29.700 -0.203 0.000 0.806 149 E HN 0.154 nan 8.360 nan 0.000 0.533 150 L N -0.492 120.594 121.223 -0.228 0.000 2.131 150 L HA 0.122 4.461 4.340 -0.000 0.000 0.206 150 L C 0.836 177.655 176.870 -0.085 0.000 1.087 150 L CA 1.584 56.311 54.840 -0.189 0.000 0.767 150 L CB 0.341 42.327 42.059 -0.122 0.000 0.917 150 L HN 0.094 nan 8.230 nan 0.000 0.441 151 G N -1.094 107.674 108.800 -0.053 0.000 2.351 151 G HA2 0.122 4.081 3.960 -0.000 0.000 0.353 151 G HA3 0.122 4.081 3.960 -0.000 0.000 0.353 151 G C -1.449 173.446 174.900 -0.009 0.000 1.358 151 G CA -0.495 44.587 45.100 -0.029 0.000 0.995 151 G HN 0.273 nan 8.290 nan 0.000 0.611 152 E N 0.026 120.223 120.200 -0.006 0.000 2.481 152 E HA 0.401 4.750 4.350 -0.000 0.000 0.263 152 E C 1.460 178.064 176.600 0.006 0.000 0.992 152 E CA 0.497 56.897 56.400 0.001 0.000 0.938 152 E CB 0.017 29.716 29.700 -0.001 0.000 0.933 152 E HN 2.400 nan 8.360 nan 0.000 0.453 153 G N 1.396 110.202 108.800 0.010 0.000 2.352 153 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.295 153 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.295 153 G C 0.126 175.036 174.900 0.016 0.000 0.991 153 G CA 1.185 46.292 45.100 0.012 0.000 0.796 153 G HN 0.514 nan 8.290 nan 0.000 0.511 154 K N -0.049 120.366 120.400 0.024 0.000 2.123 154 K HA 0.785 5.105 4.320 -0.000 0.000 0.259 154 K C 0.330 176.966 176.600 0.059 0.000 0.960 154 K CA 0.289 56.596 56.287 0.033 0.000 0.872 154 K CB 1.363 33.879 32.500 0.027 0.000 1.079 154 K HN 0.495 nan 8.250 nan 0.000 0.440 155 A N 1.276 124.136 122.820 0.066 0.000 2.435 155 A HA 0.808 5.128 4.320 -0.000 0.000 0.296 155 A C -0.864 176.799 177.584 0.132 0.000 1.147 155 A CA -0.519 51.576 52.037 0.097 0.000 0.775 155 A CB 1.950 20.981 19.000 0.052 0.000 1.340 155 A HN 0.607 nan 8.150 nan 0.000 0.427 156 T N -0.799 113.867 114.554 0.187 0.000 2.802 156 T HA 0.616 4.966 4.350 -0.000 0.000 0.311 156 T C -0.305 174.553 174.700 0.264 0.000 1.405 156 T CA 0.273 62.492 62.100 0.198 0.000 1.016 156 T CB 1.242 70.245 68.868 0.225 0.000 1.352 156 T HN 1.567 nan 8.240 nan 0.000 0.498 157 T N 0.540 115.226 114.554 0.220 0.000 2.899 157 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 157 T C 1.669 176.487 174.700 0.196 0.000 1.004 157 T CA 0.004 62.267 62.100 0.270 0.000 1.043 157 T CB 1.033 70.020 68.868 0.199 0.000 1.013 157 T HN 0.807 nan 8.240 nan 0.000 0.518 158 A N 0.410 123.350 122.820 0.200 0.000 1.930 158 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 158 A C 2.256 179.858 177.584 0.029 0.000 1.175 158 A CA 1.591 53.642 52.037 0.023 0.000 0.627 158 A CB -1.383 17.633 19.000 0.026 0.000 0.815 158 A HN 1.092 nan 8.150 nan 0.000 0.443 159 H N -0.066 119.019 119.070 0.025 0.000 2.352 159 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 159 H C 1.857 177.172 175.328 -0.021 0.000 1.097 159 H CA 2.220 58.272 56.048 0.006 0.000 1.311 159 H CB -0.188 29.590 29.762 0.027 0.000 1.377 159 H HN 0.533 nan 8.280 nan 0.000 0.504 160 D N 0.007 120.444 120.400 0.062 0.000 2.097 160 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 160 D C 2.494 178.677 176.300 -0.195 0.000 0.989 160 D CA 0.711 54.698 54.000 -0.022 0.000 0.827 160 D CB -0.078 40.766 40.800 0.073 0.000 0.966 160 D HN 0.184 nan 8.370 nan 0.000 0.456 161 L N 0.535 121.612 121.223 -0.243 0.000 2.013 161 L HA -0.162 4.177 4.340 -0.000 0.000 0.212 161 L C 2.560 179.236 176.870 -0.322 0.000 1.073 161 L CA 1.573 56.165 54.840 -0.413 0.000 0.753 161 L CB -1.714 40.141 42.059 -0.341 0.000 0.890 161 L HN 0.173 nan 8.230 nan 0.000 0.432 162 S N -0.340 115.214 115.700 -0.243 0.000 2.370 162 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 162 S C 2.046 176.515 174.600 -0.219 0.000 1.033 162 S CA 1.422 59.495 58.200 -0.213 0.000 1.011 162 S CB -0.432 62.651 63.200 -0.195 0.000 0.852 162 S HN 0.544 nan 8.310 nan 0.000 0.457 163 G N 2.125 110.765 108.800 -0.267 0.000 2.545 163 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 163 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 163 G C 1.603 176.422 174.900 -0.134 0.000 1.218 163 G CA 0.980 45.958 45.100 -0.205 0.000 0.787 163 G HN 0.437 nan 8.290 nan 0.000 0.571 164 K N 0.435 120.746 120.400 -0.148 0.000 2.007 164 K HA 0.151 4.471 4.320 -0.000 0.000 0.206 164 K C 2.558 179.106 176.600 -0.086 0.000 1.047 164 K CA 0.462 56.701 56.287 -0.079 0.000 0.937 164 K CB -0.955 31.521 32.500 -0.040 0.000 0.718 164 K HN 0.339 nan 8.250 nan 0.000 0.438 165 L N 0.600 121.718 121.223 -0.176 0.000 2.349 165 L HA -0.068 4.272 4.340 -0.000 0.000 0.220 165 L C 0.956 177.778 176.870 -0.080 0.000 1.130 165 L CA 0.894 55.663 54.840 -0.117 0.000 0.791 165 L CB -1.105 40.855 42.059 -0.164 0.000 0.918 165 L HN 0.438 nan 8.230 nan 0.000 0.444 166 G N 1.157 109.904 108.800 -0.090 0.000 2.314 166 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 166 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 166 G C 0.009 174.870 174.900 -0.066 0.000 1.059 166 G CA 0.477 45.536 45.100 -0.068 0.000 0.982 166 G HN 0.325 nan 8.290 nan 0.000 0.505 167 T N 0.754 115.255 114.554 -0.087 0.000 2.928 167 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 167 T C -2.571 172.080 174.700 -0.082 0.000 1.000 167 T CA -1.073 60.981 62.100 -0.076 0.000 0.989 167 T CB 2.812 71.631 68.868 -0.082 0.000 1.005 167 T HN 0.021 nan 8.240 nan 0.000 0.442 168 P HA 0.001 nan 4.420 nan 0.000 0.261 168 P C 0.760 178.024 177.300 -0.061 0.000 1.165 168 P CA 0.130 63.197 63.100 -0.055 0.000 0.759 168 P CB 0.614 32.290 31.700 -0.039 0.000 0.772 169 K N 4.333 124.699 120.400 -0.056 0.000 2.211 169 K HA -0.231 4.089 4.320 -0.000 0.000 0.204 169 K C 1.790 178.370 176.600 -0.033 0.000 1.047 169 K CA 1.456 57.716 56.287 -0.046 0.000 0.935 169 K CB -0.052 32.443 32.500 -0.009 0.000 0.728 169 K HN 0.258 nan 8.250 nan 0.000 0.452 170 K N 0.970 121.352 120.400 -0.029 0.000 2.009 170 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 170 K C 2.010 178.585 176.600 -0.041 0.000 1.049 170 K CA 2.020 58.289 56.287 -0.030 0.000 0.929 170 K CB -0.075 32.409 32.500 -0.027 0.000 0.714 170 K HN 0.212 nan 8.250 nan 0.000 0.440 171 E N 0.172 120.345 120.200 -0.046 0.000 2.072 171 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 171 E C 2.051 178.611 176.600 -0.067 0.000 0.985 171 E CA 0.919 57.288 56.400 -0.051 0.000 0.801 171 E CB 0.075 29.746 29.700 -0.048 0.000 0.750 171 E HN 0.269 nan 8.360 nan 0.000 0.452 172 I N 2.050 122.570 120.570 -0.083 0.000 2.151 172 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 172 I C 2.052 178.084 176.117 -0.142 0.000 1.080 172 I CA 1.292 62.518 61.300 -0.125 0.000 1.339 172 I CB -1.257 36.657 38.000 -0.143 0.000 1.039 172 I HN 0.218 nan 8.210 nan 0.000 0.409 173 N N 0.516 119.170 118.700 -0.077 0.000 2.171 173 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 173 N C 1.954 177.497 175.510 0.054 0.000 1.021 173 N CA 0.715 53.771 53.050 0.010 0.000 0.854 173 N CB -0.368 38.184 38.487 0.108 0.000 0.994 173 N HN 0.322 nan 8.380 nan 0.000 0.426 174 R N 0.930 121.416 120.500 -0.022 0.000 2.133 174 R HA -0.112 4.228 4.340 -0.000 0.000 0.247 174 R C 1.715 178.013 176.300 -0.004 0.000 1.151 174 R CA 1.249 57.332 56.100 -0.028 0.000 0.971 174 R CB -0.023 30.250 30.300 -0.044 0.000 0.866 174 R HN 0.029 nan 8.270 nan 0.000 0.447 175 V N 0.689 120.575 119.914 -0.046 0.000 2.379 175 V HA -0.155 3.964 4.120 -0.000 0.000 0.243 175 V C 2.360 178.387 176.094 -0.111 0.000 1.035 175 V CA 1.140 63.400 62.300 -0.067 0.000 1.035 175 V CB -0.303 31.468 31.823 -0.088 0.000 0.673 175 V HN 0.294 nan 8.190 nan 0.000 0.457 176 L N -1.104 119.976 121.223 -0.239 0.000 1.990 176 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 176 L C 2.577 179.228 176.870 -0.364 0.000 1.072 176 L CA 2.156 56.675 54.840 -0.535 0.000 0.755 176 L CB -0.712 40.625 42.059 -1.203 0.000 0.889 176 L HN 0.305 nan 8.230 nan 0.000 0.432 177 Y N -0.667 119.476 120.300 -0.261 0.000 2.224 177 Y HA -0.277 4.273 4.550 -0.000 0.000 0.289 177 Y C 3.074 178.991 175.900 0.029 0.000 1.146 177 Y CA 1.715 59.827 58.100 0.021 0.000 1.182 177 Y CB -0.603 37.895 38.460 0.063 0.000 0.983 177 Y HN 0.138 nan 8.280 nan 0.000 0.524 178 S N 0.036 115.815 115.700 0.132 0.000 2.353 178 S HA -0.193 4.276 4.470 -0.000 0.000 0.222 178 S C 1.999 176.630 174.600 0.051 0.000 1.035 178 S CA 1.541 59.784 58.200 0.072 0.000 1.025 178 S CB -0.567 62.649 63.200 0.026 0.000 0.902 178 S HN 0.433 nan 8.310 nan 0.000 0.440 179 L N 0.876 122.111 121.223 0.020 0.000 2.191 179 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 179 L C 2.778 179.685 176.870 0.063 0.000 1.103 179 L CA 1.016 55.870 54.840 0.024 0.000 0.769 179 L CB -0.646 41.412 42.059 -0.002 0.000 0.908 179 L HN 0.382 nan 8.230 nan 0.000 0.438 180 A N 0.040 122.921 122.820 0.101 0.000 1.929 180 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 180 A C 2.403 180.044 177.584 0.095 0.000 1.176 180 A CA 1.390 53.508 52.037 0.135 0.000 0.628 180 A CB -0.236 18.900 19.000 0.226 0.000 0.816 180 A HN 0.258 nan 8.150 nan 0.000 0.444 181 K N 0.035 120.492 120.400 0.095 0.000 2.025 181 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 181 K C 1.834 178.465 176.600 0.052 0.000 1.049 181 K CA 1.495 57.828 56.287 0.075 0.000 0.933 181 K CB -0.121 32.427 32.500 0.080 0.000 0.714 181 K HN 0.393 nan 8.250 nan 0.000 0.438 182 K N -1.066 119.362 120.400 0.046 0.000 2.360 182 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 182 K C 1.099 177.719 176.600 0.033 0.000 1.046 182 K CA 0.937 57.244 56.287 0.033 0.000 0.940 182 K CB 0.073 32.589 32.500 0.027 0.000 0.748 182 K HN 0.491 nan 8.250 nan 0.000 0.465 183 G N 0.964 109.789 108.800 0.041 0.000 2.194 183 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 183 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 183 G C 0.768 175.692 174.900 0.040 0.000 0.987 183 G CA 0.407 45.529 45.100 0.038 0.000 0.635 183 G HN 0.269 nan 8.290 nan 0.000 0.520 184 K N -0.382 120.043 120.400 0.042 0.000 2.155 184 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 184 K C 1.151 177.786 176.600 0.058 0.000 1.052 184 K CA 0.706 57.018 56.287 0.042 0.000 0.948 184 K CB 0.179 32.700 32.500 0.034 0.000 0.728 184 K HN 0.423 nan 8.250 nan 0.000 0.448 185 L N 1.545 122.817 121.223 0.082 0.000 2.319 185 L HA 0.247 4.587 4.340 -0.000 0.000 0.267 185 L C -0.320 176.623 176.870 0.122 0.000 1.011 185 L CA -1.052 53.863 54.840 0.125 0.000 0.818 185 L CB 1.908 44.082 42.059 0.192 0.000 1.316 185 L HN 0.090 nan 8.230 nan 0.000 0.432 186 Q N 1.440 121.301 119.800 0.102 0.000 2.342 186 Q HA 0.440 4.780 4.340 -0.000 0.000 0.267 186 Q C -1.167 174.787 176.000 -0.077 0.000 1.038 186 Q CA -0.996 54.820 55.803 0.021 0.000 0.832 186 Q CB 2.669 31.400 28.738 -0.012 0.000 1.323 186 Q HN 0.418 nan 8.270 nan 0.000 0.448 187 K N 3.037 123.279 120.400 -0.263 0.000 2.281 187 K HA 0.195 4.515 4.320 -0.000 0.000 0.272 187 K C -0.823 175.491 176.600 -0.476 0.000 1.048 187 K CA -0.243 55.615 56.287 -0.714 0.000 0.898 187 K CB 0.940 32.852 32.500 -0.979 0.000 1.128 187 K HN 0.645 nan 8.250 nan 0.000 0.460 188 E N 2.279 122.210 120.200 -0.448 0.000 2.338 188 E HA 0.134 4.484 4.350 -0.000 0.000 0.272 188 E C -0.338 176.082 176.600 -0.300 0.000 1.029 188 E CA -0.496 55.733 56.400 -0.285 0.000 0.872 188 E CB 1.186 30.765 29.700 -0.202 0.000 1.015 188 E HN 0.665 nan 8.360 nan 0.000 0.417 189 A N 2.511 125.214 122.820 -0.195 0.000 2.440 189 A HA 0.561 4.881 4.320 -0.000 0.000 0.251 189 A C 0.461 177.970 177.584 -0.124 0.000 1.089 189 A CA 0.673 52.618 52.037 -0.153 0.000 0.779 189 A CB 0.436 19.377 19.000 -0.099 0.000 1.022 189 A HN 0.686 nan 8.150 nan 0.000 0.492 190 G N -0.093 108.644 108.800 -0.105 0.000 2.316 190 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 190 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 190 G C -0.968 173.908 174.900 -0.039 0.000 1.399 190 G CA -0.241 44.817 45.100 -0.069 0.000 0.833 190 G HN 0.865 nan 8.290 nan 0.000 0.565 191 T N 3.042 117.585 114.554 -0.019 0.000 2.991 191 T HA 0.613 4.963 4.350 -0.000 0.000 0.347 191 T C -1.567 173.136 174.700 0.006 0.000 1.122 191 T CA -0.574 61.527 62.100 0.002 0.000 1.062 191 T CB 1.295 70.164 68.868 0.001 0.000 1.043 191 T HN 0.685 nan 8.240 nan 0.000 0.491 192 P HA 0.508 nan 4.420 nan 0.000 0.279 192 P C -3.039 174.268 177.300 0.012 0.000 1.282 192 P CA -1.862 61.268 63.100 0.051 0.000 0.788 192 P CB -0.069 31.693 31.700 0.103 0.000 1.139 193 P HA 0.197 nan 4.420 nan 0.000 0.268 193 P C -0.555 176.580 177.300 -0.275 0.000 1.205 193 P CA 0.281 63.254 63.100 -0.213 0.000 0.771 193 P CB 0.313 31.827 31.700 -0.310 0.000 0.858 194 L N 3.149 124.128 121.223 -0.406 0.000 2.325 194 L HA 0.540 4.879 4.340 -0.000 0.000 0.278 194 L C -0.392 176.166 176.870 -0.518 0.000 1.023 194 L CA -0.388 54.295 54.840 -0.261 0.000 0.811 194 L CB 0.947 42.942 42.059 -0.107 0.000 1.249 194 L HN 0.389 nan 8.230 nan 0.000 0.431 195 W N 2.356 123.646 121.300 -0.017 0.000 2.781 195 W HA 0.722 5.382 4.660 -0.000 0.000 0.345 195 W C -0.657 175.863 176.519 0.003 0.000 1.085 195 W CA -0.585 56.745 57.345 -0.026 0.000 1.198 195 W CB 1.628 31.067 29.460 -0.035 0.000 1.423 195 W HN 0.304 nan 8.180 nan 0.000 0.532 196 K N 0.336 120.875 120.400 0.232 0.000 2.597 196 K HA 0.562 4.882 4.320 -0.000 0.000 0.282 196 K C -1.246 175.429 176.600 0.125 0.000 0.975 196 K CA -1.022 55.354 56.287 0.148 0.000 0.867 196 K CB 1.296 33.843 32.500 0.079 0.000 1.465 196 K HN 0.469 nan 8.250 nan 0.000 0.417 197 I N 2.424 123.051 120.570 0.095 0.000 2.587 197 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 197 I C 0.868 177.017 176.117 0.053 0.000 1.134 197 I CA -0.043 61.300 61.300 0.073 0.000 1.410 197 I CB 0.820 38.854 38.000 0.057 0.000 1.392 197 I HN 0.798 nan 8.210 nan 0.000 0.545 198 A N 6.002 128.853 122.820 0.051 0.000 2.577 198 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 198 A C 0.912 178.511 177.584 0.024 0.000 1.076 198 A CA 0.431 52.489 52.037 0.035 0.000 0.767 198 A CB 0.231 19.253 19.000 0.035 0.000 1.017 198 A HN 0.868 nan 8.150 nan 0.000 0.511 199 V N -1.911 118.012 119.914 0.016 0.000 3.432 199 V HA 0.253 4.372 4.120 -0.000 0.000 0.290 199 V C 0.877 176.975 176.094 0.007 0.000 1.591 199 V CA 0.861 63.168 62.300 0.011 0.000 1.069 199 V CB -0.422 31.406 31.823 0.008 0.000 0.892 199 V HN 0.769 nan 8.190 nan 0.000 0.436 200 S N 1.153 116.857 115.700 0.007 0.000 3.142 200 S HA 0.226 4.695 4.470 -0.000 0.000 0.223 200 S C 1.231 175.834 174.600 0.006 0.000 0.939 200 S CA 0.985 59.187 58.200 0.004 0.000 0.826 200 S CB 0.305 63.505 63.200 0.000 0.000 0.823 200 S HN 0.849 nan 8.310 nan 0.000 0.612 201 T N 2.332 116.890 114.554 0.007 0.000 2.734 201 T HA 0.301 4.651 4.350 -0.000 0.000 0.314 201 T C 0.229 174.935 174.700 0.010 0.000 1.057 201 T CA -0.485 61.620 62.100 0.008 0.000 1.047 201 T CB 0.198 69.071 68.868 0.010 0.000 0.991 201 T HN 0.626 nan 8.240 nan 0.000 0.540 202 Q N 0.000 119.806 119.800 0.009 0.000 2.315 202 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 202 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 202 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 202 Q HN 0.000 nan 8.270 nan 0.000 0.481