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_B DATA FIRST_RESID -2 DATA SEQUENCE HMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXEQRILKFL DATA SEQUENCE EELGEGKATT AHDLSGKLGT PKKEINRVLY SLAKKGKLQK EAGTPPLWKI DATA SEQUENCE AVSTQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.324 175.328 -0.008 0.000 0.993 -2 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 -2 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 141 Q N 2.100 121.904 119.800 0.007 0.000 2.297 141 Q HA -0.022 4.318 4.340 -0.000 0.000 0.208 141 Q C 1.973 177.990 176.000 0.029 0.000 0.981 141 Q CA 1.100 56.913 55.803 0.017 0.000 0.876 141 Q CB -0.115 28.632 28.738 0.014 0.000 0.921 141 Q HN 0.066 nan 8.270 nan 0.000 0.446 142 R N 0.766 121.280 120.500 0.023 0.000 2.070 142 R HA -0.036 4.304 4.340 -0.000 0.000 0.233 142 R C 2.350 178.693 176.300 0.072 0.000 1.137 142 R CA 1.569 57.692 56.100 0.039 0.000 0.945 142 R CB -0.458 29.846 30.300 0.008 0.000 0.845 142 R HN 0.374 nan 8.270 nan 0.000 0.430 143 I N 1.067 121.656 120.570 0.031 0.000 2.163 143 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 143 I C 2.308 178.491 176.117 0.110 0.000 1.085 143 I CA 1.022 62.347 61.300 0.041 0.000 1.347 143 I CB -0.287 37.691 38.000 -0.036 0.000 1.044 143 I HN 0.113 nan 8.210 nan 0.000 0.408 144 L N 0.882 122.146 121.223 0.069 0.000 1.970 144 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 144 L C 2.518 179.436 176.870 0.079 0.000 1.071 144 L CA 1.912 56.793 54.840 0.068 0.000 0.751 144 L CB -1.565 40.520 42.059 0.042 0.000 0.889 144 L HN 0.322 nan 8.230 nan 0.000 0.432 145 K N -0.819 119.624 120.400 0.073 0.000 2.127 145 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 145 K C 2.285 178.929 176.600 0.074 0.000 1.047 145 K CA 1.892 58.215 56.287 0.061 0.000 0.927 145 K CB -0.338 32.198 32.500 0.061 0.000 0.716 145 K HN 0.155 nan 8.250 nan 0.000 0.450 146 F N 1.081 121.028 119.950 -0.005 0.000 2.259 146 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 146 F C 1.624 177.427 175.800 0.005 0.000 1.088 146 F CA 0.915 58.913 58.000 -0.003 0.000 1.358 146 F CB 0.143 39.138 39.000 -0.010 0.000 1.040 146 F HN -0.040 nan 8.300 nan 0.000 0.505 147 L N -0.042 121.274 121.223 0.156 0.000 2.599 147 L HA -0.026 4.314 4.340 -0.000 0.000 0.230 147 L C 1.867 178.738 176.870 0.002 0.000 1.141 147 L CA 0.086 54.979 54.840 0.089 0.000 0.877 147 L CB -0.397 41.741 42.059 0.132 0.000 1.009 147 L HN 0.093 nan 8.230 nan 0.000 0.447 148 E N 0.692 120.875 120.200 -0.029 0.000 2.042 148 E HA -0.114 4.236 4.350 -0.000 0.000 0.189 148 E C 0.836 177.383 176.600 -0.089 0.000 0.974 148 E CA 0.761 57.136 56.400 -0.042 0.000 0.806 148 E CB -0.125 29.558 29.700 -0.028 0.000 0.769 148 E HN 0.450 nan 8.360 nan 0.000 0.451 149 E N 0.919 121.023 120.200 -0.159 0.000 2.705 149 E HA 0.089 4.439 4.350 -0.000 0.000 0.272 149 E C 0.596 177.054 176.600 -0.237 0.000 1.528 149 E CA -0.014 56.269 56.400 -0.194 0.000 1.750 149 E CB -0.252 29.307 29.700 -0.236 0.000 1.439 149 E HN 0.131 nan 8.360 nan 0.000 0.449 150 L N -0.812 120.316 121.223 -0.159 0.000 3.360 150 L HA 0.303 4.643 4.340 -0.000 0.000 0.303 150 L C 0.632 177.466 176.870 -0.060 0.000 1.218 150 L CA -0.298 54.468 54.840 -0.122 0.000 1.059 150 L CB 0.767 42.764 42.059 -0.102 0.000 1.468 150 L HN 0.298 nan 8.230 nan 0.000 0.614 151 G N 1.553 110.322 108.800 -0.051 0.000 3.285 151 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.685 151 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.685 151 G C -0.377 174.512 174.900 -0.017 0.000 0.938 151 G CA -0.795 44.287 45.100 -0.030 0.000 0.778 151 G HN 0.067 nan 8.290 nan 0.000 0.515 152 E N 1.061 121.254 120.200 -0.013 0.000 2.493 152 E HA 0.398 4.747 4.350 -0.000 0.000 0.255 152 E C 1.412 178.011 176.600 -0.003 0.000 0.999 152 E CA 1.712 58.109 56.400 -0.005 0.000 0.934 152 E CB 0.865 30.562 29.700 -0.005 0.000 0.940 152 E HN 1.945 nan 8.360 nan 0.000 0.473 153 G N 3.920 112.721 108.800 0.002 0.000 2.612 153 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.200 153 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.200 153 G C -0.002 174.902 174.900 0.006 0.000 1.053 153 G CA -0.346 44.755 45.100 0.002 0.000 0.707 153 G HN 0.394 nan 8.290 nan 0.000 0.497 154 K N 1.617 122.023 120.400 0.010 0.000 2.218 154 K HA 0.788 5.108 4.320 -0.000 0.000 0.276 154 K C 0.462 177.084 176.600 0.037 0.000 1.022 154 K CA 0.671 56.969 56.287 0.019 0.000 0.946 154 K CB 1.710 34.218 32.500 0.015 0.000 1.000 154 K HN 0.776 nan 8.250 nan 0.000 0.468 155 A N 1.075 123.924 122.820 0.049 0.000 2.389 155 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 155 A C -0.499 177.153 177.584 0.112 0.000 1.186 155 A CA -0.491 51.594 52.037 0.080 0.000 0.828 155 A CB 1.806 20.839 19.000 0.055 0.000 1.369 155 A HN 0.576 nan 8.150 nan 0.000 0.446 156 T N -1.231 113.421 114.554 0.165 0.000 2.812 156 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 156 T C -0.381 174.462 174.700 0.239 0.000 1.159 156 T CA 0.307 62.518 62.100 0.185 0.000 1.008 156 T CB 1.467 70.465 68.868 0.216 0.000 1.289 156 T HN 1.492 nan 8.240 nan 0.000 0.514 157 T N -0.464 114.214 114.554 0.206 0.000 2.949 157 T HA 0.731 5.081 4.350 -0.000 0.000 0.287 157 T C 1.373 176.168 174.700 0.159 0.000 1.034 157 T CA -0.118 62.133 62.100 0.252 0.000 1.018 157 T CB 1.224 70.216 68.868 0.206 0.000 1.135 157 T HN 0.709 nan 8.240 nan 0.000 0.532 158 A N -0.578 122.332 122.820 0.149 0.000 2.066 158 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 158 A C 2.101 179.720 177.584 0.060 0.000 1.157 158 A CA 1.206 53.250 52.037 0.011 0.000 0.670 158 A CB -1.319 17.675 19.000 -0.010 0.000 0.804 158 A HN 1.068 nan 8.150 nan 0.000 0.453 159 H N -0.445 118.633 119.070 0.013 0.000 2.276 159 H HA -0.164 4.392 4.556 -0.000 0.000 0.301 159 H C 1.999 177.313 175.328 -0.023 0.000 1.073 159 H CA 1.756 57.804 56.048 -0.001 0.000 1.311 159 H CB -0.028 29.747 29.762 0.022 0.000 1.379 159 H HN 0.500 nan 8.280 nan 0.000 0.494 160 D N 0.467 120.854 120.400 -0.022 0.000 2.127 160 D HA -0.188 4.452 4.640 -0.000 0.000 0.190 160 D C 2.647 178.844 176.300 -0.172 0.000 1.000 160 D CA 1.620 55.563 54.000 -0.095 0.000 0.839 160 D CB -0.388 40.428 40.800 0.027 0.000 0.955 160 D HN 0.372 nan 8.370 nan 0.000 0.446 161 L N -0.138 120.983 121.223 -0.170 0.000 2.013 161 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 161 L C 2.665 179.370 176.870 -0.275 0.000 1.073 161 L CA 1.456 56.109 54.840 -0.312 0.000 0.753 161 L CB -0.918 40.988 42.059 -0.255 0.000 0.890 161 L HN 0.110 nan 8.230 nan 0.000 0.432 162 S N -0.113 115.477 115.700 -0.184 0.000 2.374 162 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 162 S C 1.872 176.371 174.600 -0.168 0.000 1.037 162 S CA 1.550 59.662 58.200 -0.147 0.000 1.024 162 S CB -0.458 62.696 63.200 -0.078 0.000 0.861 162 S HN 0.568 nan 8.310 nan 0.000 0.456 163 G N 2.109 110.779 108.800 -0.217 0.000 2.556 163 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.215 163 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.215 163 G C 1.449 176.251 174.900 -0.164 0.000 1.258 163 G CA 0.784 45.771 45.100 -0.188 0.000 0.811 163 G HN 0.402 nan 8.290 nan 0.000 0.557 164 K N 0.529 120.812 120.400 -0.195 0.000 2.049 164 K HA -0.130 4.189 4.320 -0.000 0.000 0.219 164 K C 2.412 178.895 176.600 -0.195 0.000 1.056 164 K CA 1.153 57.324 56.287 -0.193 0.000 0.946 164 K CB -1.131 31.154 32.500 -0.359 0.000 0.723 164 K HN 0.348 nan 8.250 nan 0.000 0.453 165 L N 0.223 121.277 121.223 -0.282 0.000 2.610 165 L HA 0.030 4.369 4.340 -0.000 0.000 0.232 165 L C 0.872 177.670 176.870 -0.120 0.000 1.149 165 L CA 0.451 55.172 54.840 -0.199 0.000 0.872 165 L CB -0.599 41.315 42.059 -0.241 0.000 0.992 165 L HN 0.468 nan 8.230 nan 0.000 0.447 166 G N 0.989 109.722 108.800 -0.111 0.000 2.338 166 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.296 166 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.296 166 G C 0.028 174.887 174.900 -0.068 0.000 1.040 166 G CA 0.513 45.567 45.100 -0.076 0.000 1.004 166 G HN 0.303 nan 8.290 nan 0.000 0.509 167 T N 0.378 114.885 114.554 -0.080 0.000 2.933 167 T HA 0.558 4.908 4.350 -0.000 0.000 0.305 167 T C -2.778 171.886 174.700 -0.060 0.000 1.092 167 T CA -0.973 61.087 62.100 -0.067 0.000 1.008 167 T CB 2.960 71.781 68.868 -0.078 0.000 1.102 167 T HN 0.015 nan 8.240 nan 0.000 0.469 168 P HA 0.183 nan 4.420 nan 0.000 0.265 168 P C 0.700 177.981 177.300 -0.031 0.000 1.193 168 P CA -0.218 62.864 63.100 -0.029 0.000 0.765 168 P CB 0.712 32.399 31.700 -0.023 0.000 0.823 169 K N 3.558 123.951 120.400 -0.012 0.000 2.113 169 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 169 K C 1.821 178.412 176.600 -0.016 0.000 1.047 169 K CA 1.561 57.845 56.287 -0.005 0.000 0.928 169 K CB -0.079 32.445 32.500 0.041 0.000 0.716 169 K HN 0.297 nan 8.250 nan 0.000 0.446 170 K N 0.878 121.268 120.400 -0.016 0.000 2.032 170 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 170 K C 1.997 178.576 176.600 -0.035 0.000 1.048 170 K CA 2.040 58.312 56.287 -0.024 0.000 0.927 170 K CB -0.059 32.427 32.500 -0.023 0.000 0.712 170 K HN 0.247 nan 8.250 nan 0.000 0.441 171 E N 0.156 120.333 120.200 -0.038 0.000 2.072 171 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 171 E C 2.046 178.608 176.600 -0.062 0.000 0.982 171 E CA 0.750 57.123 56.400 -0.045 0.000 0.803 171 E CB 0.084 29.758 29.700 -0.043 0.000 0.755 171 E HN 0.201 nan 8.360 nan 0.000 0.453 172 I N 2.174 122.698 120.570 -0.077 0.000 2.069 172 I HA -0.322 3.848 4.170 -0.000 0.000 0.237 172 I C 2.187 178.217 176.117 -0.146 0.000 1.053 172 I CA 1.386 62.613 61.300 -0.121 0.000 1.311 172 I CB -1.601 36.320 38.000 -0.131 0.000 1.030 172 I HN 0.243 nan 8.210 nan 0.000 0.398 173 N N 0.603 119.243 118.700 -0.099 0.000 2.149 173 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 173 N C 1.971 177.508 175.510 0.044 0.000 1.019 173 N CA 1.199 54.230 53.050 -0.032 0.000 0.857 173 N CB -0.387 38.147 38.487 0.078 0.000 0.997 173 N HN 0.334 nan 8.380 nan 0.000 0.426 174 R N 0.672 121.163 120.500 -0.014 0.000 2.096 174 R HA -0.079 4.261 4.340 -0.000 0.000 0.240 174 R C 1.966 178.270 176.300 0.008 0.000 1.139 174 R CA 1.361 57.455 56.100 -0.010 0.000 0.952 174 R CB -0.433 29.848 30.300 -0.030 0.000 0.854 174 R HN -0.025 nan 8.270 nan 0.000 0.436 175 V N 0.780 120.670 119.914 -0.040 0.000 2.453 175 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 175 V C 2.272 178.307 176.094 -0.098 0.000 1.048 175 V CA 1.523 63.790 62.300 -0.054 0.000 1.049 175 V CB -0.270 31.511 31.823 -0.071 0.000 0.672 175 V HN 0.355 nan 8.190 nan 0.000 0.457 176 L N -1.562 119.521 121.223 -0.232 0.000 2.017 176 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 176 L C 2.441 179.118 176.870 -0.323 0.000 1.073 176 L CA 1.877 56.397 54.840 -0.533 0.000 0.745 176 L CB -0.598 40.678 42.059 -1.305 0.000 0.894 176 L HN 0.317 nan 8.230 nan 0.000 0.432 177 Y N -1.098 119.089 120.300 -0.187 0.000 2.421 177 Y HA -0.194 4.356 4.550 -0.000 0.000 0.292 177 Y C 2.954 178.902 175.900 0.080 0.000 1.136 177 Y CA 1.416 59.576 58.100 0.101 0.000 1.255 177 Y CB -0.175 38.349 38.460 0.107 0.000 0.991 177 Y HN 0.106 nan 8.280 nan 0.000 0.552 178 S N -0.611 115.180 115.700 0.151 0.000 2.436 178 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 178 S C 1.840 176.484 174.600 0.072 0.000 1.014 178 S CA 0.628 58.885 58.200 0.096 0.000 0.950 178 S CB -0.238 62.994 63.200 0.053 0.000 0.784 178 S HN 0.414 nan 8.310 nan 0.000 0.504 179 L N 0.918 122.174 121.223 0.055 0.000 2.095 179 L HA 0.118 4.457 4.340 -0.000 0.000 0.204 179 L C 2.965 179.889 176.870 0.089 0.000 1.080 179 L CA 1.017 55.890 54.840 0.055 0.000 0.759 179 L CB -0.810 41.269 42.059 0.033 0.000 0.914 179 L HN 0.344 nan 8.230 nan 0.000 0.439 180 A N 0.564 123.470 122.820 0.143 0.000 1.948 180 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 180 A C 2.389 180.030 177.584 0.095 0.000 1.177 180 A CA 2.200 54.324 52.037 0.145 0.000 0.636 180 A CB -0.446 18.681 19.000 0.212 0.000 0.815 180 A HN 0.373 nan 8.150 nan 0.000 0.449 181 K N -0.539 119.923 120.400 0.104 0.000 2.305 181 K HA 0.024 4.344 4.320 -0.000 0.000 0.199 181 K C 1.617 178.254 176.600 0.061 0.000 1.047 181 K CA 0.972 57.309 56.287 0.084 0.000 0.976 181 K CB -0.065 32.496 32.500 0.101 0.000 0.765 181 K HN 0.379 nan 8.250 nan 0.000 0.474 182 K N -0.808 119.627 120.400 0.058 0.000 2.426 182 K HA 0.053 4.372 4.320 -0.000 0.000 0.193 182 K C 0.875 177.498 176.600 0.038 0.000 1.028 182 K CA 0.595 56.908 56.287 0.043 0.000 1.047 182 K CB 0.570 33.093 32.500 0.039 0.000 0.821 182 K HN 0.452 nan 8.250 nan 0.000 0.513 183 G N 1.440 110.266 108.800 0.044 0.000 2.358 183 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.224 183 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.224 183 G C 0.956 175.879 174.900 0.039 0.000 1.073 183 G CA 0.272 45.393 45.100 0.036 0.000 0.635 183 G HN 0.115 nan 8.290 nan 0.000 0.509 184 K N 0.243 120.668 120.400 0.041 0.000 2.144 184 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 184 K C 1.438 178.072 176.600 0.056 0.000 1.047 184 K CA 1.251 57.563 56.287 0.042 0.000 0.927 184 K CB -0.163 32.360 32.500 0.039 0.000 0.716 184 K HN 0.528 nan 8.250 nan 0.000 0.454 185 L N -0.361 120.909 121.223 0.078 0.000 2.279 185 L HA 0.314 4.654 4.340 -0.000 0.000 0.262 185 L C -0.288 176.641 176.870 0.098 0.000 1.019 185 L CA -0.876 54.031 54.840 0.112 0.000 0.823 185 L CB 2.120 44.288 42.059 0.182 0.000 1.358 185 L HN 0.013 nan 8.230 nan 0.000 0.432 186 Q N 1.873 121.725 119.800 0.086 0.000 2.347 186 Q HA 0.359 4.699 4.340 -0.000 0.000 0.271 186 Q C -1.568 174.341 176.000 -0.152 0.000 1.064 186 Q CA -0.776 55.016 55.803 -0.019 0.000 0.800 186 Q CB 2.564 31.282 28.738 -0.033 0.000 1.304 186 Q HN 0.447 nan 8.270 nan 0.000 0.438 187 K N 3.399 123.573 120.400 -0.376 0.000 2.274 187 K HA 0.265 4.585 4.320 -0.000 0.000 0.262 187 K C -0.958 175.305 176.600 -0.562 0.000 0.961 187 K CA -0.283 55.473 56.287 -0.885 0.000 0.833 187 K CB 1.259 32.991 32.500 -1.280 0.000 1.102 187 K HN 0.644 nan 8.250 nan 0.000 0.436 188 E N 3.156 123.029 120.200 -0.544 0.000 2.136 188 E HA 0.158 4.508 4.350 -0.000 0.000 0.246 188 E C -0.537 175.879 176.600 -0.308 0.000 1.017 188 E CA -0.501 55.707 56.400 -0.320 0.000 0.883 188 E CB 1.036 30.605 29.700 -0.218 0.000 1.199 188 E HN 0.677 nan 8.360 nan 0.000 0.447 189 A N 2.298 124.953 122.820 -0.275 0.000 2.603 189 A HA 0.324 4.644 4.320 -0.000 0.000 0.235 189 A C 0.761 178.274 177.584 -0.118 0.000 1.035 189 A CA 1.088 53.011 52.037 -0.188 0.000 0.755 189 A CB 0.259 19.190 19.000 -0.115 0.000 0.954 189 A HN 0.686 nan 8.150 nan 0.000 0.511 190 G N -0.269 108.485 108.800 -0.076 0.000 2.435 190 G HA2 0.541 4.500 3.960 -0.000 0.000 0.296 190 G HA3 0.541 4.500 3.960 -0.000 0.000 0.296 190 G C -0.782 174.116 174.900 -0.004 0.000 1.240 190 G CA 0.279 45.355 45.100 -0.039 0.000 0.872 190 G HN 0.990 nan 8.290 nan 0.000 0.480 191 T N 2.827 117.384 114.554 0.005 0.000 3.198 191 T HA 0.517 4.867 4.350 -0.000 0.000 0.352 191 T C -2.021 172.692 174.700 0.022 0.000 1.197 191 T CA -0.482 61.629 62.100 0.018 0.000 1.427 191 T CB 0.997 69.871 68.868 0.010 0.000 0.983 191 T HN 0.642 nan 8.240 nan 0.000 0.560 192 P HA 0.544 nan 4.420 nan 0.000 0.276 192 P C -3.067 174.265 177.300 0.054 0.000 1.261 192 P CA -1.713 61.428 63.100 0.067 0.000 0.800 192 P CB 0.106 31.865 31.700 0.099 0.000 1.066 193 P HA 0.259 nan 4.420 nan 0.000 0.275 193 P C -0.602 176.646 177.300 -0.087 0.000 1.228 193 P CA 0.068 63.124 63.100 -0.074 0.000 0.786 193 P CB 0.439 32.075 31.700 -0.107 0.000 0.927 194 L N 2.553 123.626 121.223 -0.251 0.000 2.325 194 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 194 L C -0.650 176.009 176.870 -0.351 0.000 1.023 194 L CA -0.449 54.313 54.840 -0.129 0.000 0.811 194 L CB 1.211 43.237 42.059 -0.054 0.000 1.249 194 L HN 0.381 nan 8.230 nan 0.000 0.431 195 W N 2.770 124.062 121.300 -0.013 0.000 2.739 195 W HA 0.639 5.299 4.660 0.000 0.000 0.331 195 W C -0.505 176.015 176.519 0.000 0.000 1.049 195 W CA -0.550 56.780 57.345 -0.025 0.000 1.234 195 W CB 1.796 31.237 29.460 -0.031 0.000 1.404 195 W HN 0.322 nan 8.180 nan 0.000 0.477 196 K N 1.438 121.952 120.400 0.191 0.000 2.548 196 K HA 0.587 4.906 4.320 -0.000 0.000 0.282 196 K C -0.761 175.902 176.600 0.105 0.000 1.006 196 K CA -1.005 55.357 56.287 0.125 0.000 0.892 196 K CB 1.264 33.800 32.500 0.060 0.000 1.499 196 K HN 0.198 nan 8.250 nan 0.000 0.433 197 I N 1.620 122.237 120.570 0.078 0.000 2.872 197 I HA -0.010 4.160 4.170 -0.000 0.000 0.291 197 I C 0.724 176.867 176.117 0.043 0.000 1.216 197 I CA 0.222 61.558 61.300 0.060 0.000 1.424 197 I CB 0.269 38.293 38.000 0.041 0.000 1.351 197 I HN 0.867 nan 8.210 nan 0.000 0.592 198 A N 6.974 129.818 122.820 0.041 0.000 2.454 198 A HA 0.385 4.705 4.320 -0.000 0.000 0.260 198 A C -0.089 177.504 177.584 0.014 0.000 1.106 198 A CA -0.351 51.702 52.037 0.026 0.000 0.780 198 A CB 0.077 19.095 19.000 0.029 0.000 1.044 198 A HN 0.468 nan 8.150 nan 0.000 0.498 199 V N 3.377 123.294 119.914 0.005 0.000 2.370 199 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 199 V C 0.949 177.043 176.094 -0.001 0.000 1.029 199 V CA -0.446 61.854 62.300 0.001 0.000 0.870 199 V CB 1.149 32.969 31.823 -0.005 0.000 0.984 199 V HN 0.984 nan 8.190 nan 0.000 0.451 200 S N 3.573 119.273 115.700 0.001 0.000 2.558 200 S HA 0.085 4.555 4.470 -0.000 0.000 0.288 200 S C 1.026 175.625 174.600 -0.002 0.000 1.318 200 S CA 0.449 58.649 58.200 0.001 0.000 1.056 200 S CB 0.438 63.639 63.200 0.002 0.000 0.853 200 S HN 1.064 nan 8.310 nan 0.000 0.505 201 T N 1.635 116.187 114.554 -0.003 0.000 3.339 201 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 201 T C 0.292 174.990 174.700 -0.003 0.000 1.012 201 T CA -0.634 61.464 62.100 -0.004 0.000 0.937 201 T CB -0.179 68.685 68.868 -0.006 0.000 1.164 201 T HN 0.785 nan 8.240 nan 0.000 0.509 202 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 202 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 202 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 202 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 202 Q HN 0.000 nan 8.270 nan 0.000 0.481