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 2h27_1_D DATA FIRST_RESID 122 DATA SEQUENCE MLSEELRQIV FRTIESLPED LRMAITLREL DGLSYEEIAA IMDCPVGTVR DATA SEQUENCE SRIFRAREAI DNKVQPLIR 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 122 M HA 0.000 nan 4.480 nan 0.000 0.000 122 M C 0.000 176.298 176.300 -0.004 0.000 0.000 122 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 122 M CB 0.000 32.600 32.600 0.001 0.000 0.000 123 L N 1.512 122.731 121.223 -0.007 0.000 2.027 123 L HA -0.105 4.236 4.340 0.001 0.000 0.206 123 L C 2.337 179.197 176.870 -0.017 0.000 1.074 123 L CA 2.649 57.482 54.840 -0.012 0.000 0.745 123 L CB -0.350 41.701 42.059 -0.013 0.000 0.898 123 L HN 0.947 nan 8.230 nan 0.000 0.433 124 S N -1.365 114.326 115.700 -0.015 0.000 2.400 124 S HA -0.270 4.201 4.470 0.001 0.000 0.232 124 S C 1.879 176.468 174.600 -0.020 0.000 1.025 124 S CA 1.407 59.594 58.200 -0.021 0.000 0.993 124 S CB -0.540 62.651 63.200 -0.015 0.000 0.808 124 S HN 0.545 nan 8.310 nan 0.000 0.478 125 E N 2.037 122.233 120.200 -0.007 0.000 2.031 125 E HA -0.244 4.107 4.350 0.001 0.000 0.193 125 E C 2.278 178.877 176.600 -0.002 0.000 0.994 125 E CA 1.572 57.974 56.400 0.004 0.000 0.800 125 E CB -0.241 29.466 29.700 0.012 0.000 0.752 125 E HN 0.934 nan 8.360 nan 0.000 0.447 126 E N 1.012 121.208 120.200 -0.007 0.000 2.204 126 E HA -0.184 4.166 4.350 0.001 0.000 0.194 126 E C 2.385 178.965 176.600 -0.033 0.000 0.989 126 E CA 0.491 56.885 56.400 -0.011 0.000 0.824 126 E CB -0.367 29.328 29.700 -0.009 0.000 0.756 126 E HN 0.245 nan 8.360 nan 0.000 0.477 127 L N 2.651 123.847 121.223 -0.046 0.000 1.989 127 L HA -0.196 4.145 4.340 0.001 0.000 0.211 127 L C 2.775 179.570 176.870 -0.126 0.000 1.071 127 L CA 2.640 57.436 54.840 -0.073 0.000 0.749 127 L CB -0.734 41.285 42.059 -0.066 0.000 0.890 127 L HN 0.266 nan 8.230 nan 0.000 0.431 128 R N -0.823 119.594 120.500 -0.138 0.000 2.075 128 R HA -0.164 4.176 4.340 0.001 0.000 0.232 128 R C 1.915 178.035 176.300 -0.300 0.000 1.126 128 R CA 1.057 56.989 56.100 -0.279 0.000 0.963 128 R CB -0.553 29.639 30.300 -0.181 0.000 0.858 128 R HN 0.363 nan 8.270 nan 0.000 0.435 129 Q N 1.330 121.092 119.800 -0.063 0.000 2.124 129 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 129 Q C 2.247 178.253 176.000 0.010 0.000 0.977 129 Q CA 1.398 57.235 55.803 0.057 0.000 0.850 129 Q CB -0.425 28.357 28.738 0.073 0.000 0.901 129 Q HN 0.537 nan 8.270 nan 0.000 0.429 130 I N -0.771 119.772 120.570 -0.044 0.000 2.676 130 I HA -0.127 4.044 4.170 0.001 0.000 0.259 130 I C 1.753 177.829 176.117 -0.069 0.000 1.194 130 I CA 0.814 62.093 61.300 -0.036 0.000 1.473 130 I CB -0.568 37.410 38.000 -0.036 0.000 1.096 130 I HN -0.109 nan 8.210 nan 0.000 0.443 131 V N 1.571 121.381 119.914 -0.173 0.000 2.261 131 V HA -0.276 3.845 4.120 0.001 0.000 0.246 131 V C 2.513 178.534 176.094 -0.123 0.000 1.047 131 V CA 2.123 64.291 62.300 -0.219 0.000 1.015 131 V CB -0.971 30.609 31.823 -0.404 0.000 0.642 131 V HN 0.278 nan 8.190 nan 0.000 0.446 132 F N 0.224 120.169 119.950 -0.009 0.000 2.134 132 F HA -0.109 4.418 4.527 0.000 0.000 0.299 132 F C 2.552 178.347 175.800 -0.008 0.000 1.097 132 F CA 1.173 59.168 58.000 -0.008 0.000 1.264 132 F CB -0.883 38.113 39.000 -0.007 0.000 1.001 132 F HN 0.024 nan 8.300 nan 0.000 0.479 133 R N 0.173 120.773 120.500 0.167 0.000 2.096 133 R HA -0.083 4.258 4.340 0.001 0.000 0.235 133 R C 2.193 178.527 176.300 0.056 0.000 1.127 133 R CA 1.651 57.806 56.100 0.092 0.000 0.968 133 R CB -1.718 28.617 30.300 0.059 0.000 0.861 133 R HN 0.234 nan 8.270 nan 0.000 0.440 134 T N 1.075 115.651 114.554 0.036 0.000 2.812 134 T HA 0.024 4.375 4.350 0.001 0.000 0.264 134 T C 1.992 176.708 174.700 0.026 0.000 1.042 134 T CA 1.046 63.156 62.100 0.017 0.000 1.140 134 T CB -0.126 68.738 68.868 -0.007 0.000 0.870 134 T HN 0.112 nan 8.240 nan 0.000 0.445 135 I N 1.202 121.799 120.570 0.045 0.000 2.163 135 I HA -0.196 3.974 4.170 0.001 0.000 0.243 135 I C 2.776 178.920 176.117 0.046 0.000 1.085 135 I CA 1.487 62.817 61.300 0.051 0.000 1.347 135 I CB -0.387 37.668 38.000 0.092 0.000 1.044 135 I HN 0.327 nan 8.210 nan 0.000 0.408 136 E N 0.932 121.167 120.200 0.059 0.000 2.160 136 E HA -0.249 4.102 4.350 0.001 0.000 0.195 136 E C 2.017 178.632 176.600 0.025 0.000 0.991 136 E CA 1.662 58.086 56.400 0.039 0.000 0.810 136 E CB 0.049 29.776 29.700 0.044 0.000 0.742 136 E HN 0.540 nan 8.360 nan 0.000 0.466 137 S N -0.452 115.262 115.700 0.024 0.000 2.575 137 S HA 0.133 4.604 4.470 0.001 0.000 0.215 137 S C 0.867 175.474 174.600 0.011 0.000 0.966 137 S CA -0.446 57.763 58.200 0.015 0.000 0.911 137 S CB -0.141 63.067 63.200 0.014 0.000 0.780 137 S HN 0.100 nan 8.310 nan 0.000 0.514 138 L N 1.726 122.957 121.223 0.012 0.000 2.476 138 L HA 0.344 4.685 4.340 0.001 0.000 0.264 138 L C -2.197 174.677 176.870 0.007 0.000 1.224 138 L CA -2.065 52.780 54.840 0.009 0.000 0.821 138 L CB -0.178 41.886 42.059 0.008 0.000 1.101 138 L HN 0.043 nan 8.230 nan 0.000 0.488 139 P HA 0.020 nan 4.420 nan 0.000 0.271 139 P C 0.339 177.641 177.300 0.003 0.000 1.216 139 P CA -0.225 62.878 63.100 0.005 0.000 0.776 139 P CB 0.617 32.320 31.700 0.006 0.000 0.881 140 E N 1.480 121.681 120.200 0.002 0.000 2.108 140 E HA -0.306 4.045 4.350 0.001 0.000 0.203 140 E C 0.824 177.422 176.600 -0.003 0.000 1.022 140 E CA 1.891 58.291 56.400 -0.000 0.000 0.823 140 E CB -0.022 29.677 29.700 -0.001 0.000 0.744 140 E HN 0.476 nan 8.360 nan 0.000 0.456 141 D N 0.010 120.408 120.400 -0.003 0.000 2.144 141 D HA -0.120 4.521 4.640 0.001 0.000 0.200 141 D C 2.128 178.421 176.300 -0.011 0.000 0.978 141 D CA 0.639 54.635 54.000 -0.008 0.000 0.833 141 D CB -0.265 40.531 40.800 -0.007 0.000 0.961 141 D HN 0.259 nan 8.370 nan 0.000 0.470 142 L N 0.323 121.543 121.223 -0.005 0.000 2.109 142 L HA -0.056 4.285 4.340 0.001 0.000 0.207 142 L C 2.642 179.508 176.870 -0.007 0.000 1.086 142 L CA 0.714 55.550 54.840 -0.006 0.000 0.760 142 L CB -0.326 41.734 42.059 0.003 0.000 0.910 142 L HN -0.019 nan 8.230 nan 0.000 0.437 143 R N 0.389 120.888 120.500 -0.002 0.000 2.070 143 R HA -0.243 4.097 4.340 0.001 0.000 0.233 143 R C 2.375 178.674 176.300 -0.001 0.000 1.137 143 R CA 1.943 58.045 56.100 0.003 0.000 0.945 143 R CB -0.250 30.054 30.300 0.007 0.000 0.845 143 R HN 0.134 nan 8.270 nan 0.000 0.430 144 M N 0.804 120.400 119.600 -0.006 0.000 2.065 144 M HA -0.114 4.367 4.480 0.001 0.000 0.259 144 M C 2.117 178.404 176.300 -0.020 0.000 1.069 144 M CA 2.276 57.569 55.300 -0.011 0.000 1.110 144 M CB -0.602 31.991 32.600 -0.012 0.000 1.328 144 M HN 0.247 nan 8.290 nan 0.000 0.405 145 A N -0.383 122.418 122.820 -0.032 0.000 1.883 145 A HA -0.177 4.143 4.320 0.001 0.000 0.217 145 A C 2.235 179.784 177.584 -0.059 0.000 1.186 145 A CA 2.165 54.167 52.037 -0.059 0.000 0.624 145 A CB -1.240 17.715 19.000 -0.074 0.000 0.822 145 A HN 0.636 nan 8.150 nan 0.000 0.444 146 I N -0.885 119.664 120.570 -0.035 0.000 2.439 146 I HA -0.099 4.071 4.170 0.001 0.000 0.251 146 I C 2.322 178.439 176.117 -0.001 0.000 1.139 146 I CA 1.959 63.247 61.300 -0.020 0.000 1.438 146 I CB -0.332 37.662 38.000 -0.010 0.000 1.085 146 I HN 0.268 nan 8.210 nan 0.000 0.427 147 T N 0.717 115.273 114.554 0.004 0.000 2.737 147 T HA -0.081 4.269 4.350 0.001 0.000 0.265 147 T C 1.915 176.622 174.700 0.011 0.000 1.038 147 T CA 1.645 63.754 62.100 0.016 0.000 1.144 147 T CB -0.289 68.587 68.868 0.014 0.000 0.866 147 T HN 0.266 nan 8.240 nan 0.000 0.434 148 L N 0.643 121.866 121.223 -0.001 0.000 2.083 148 L HA -0.099 4.242 4.340 0.001 0.000 0.209 148 L C 2.754 179.630 176.870 0.010 0.000 1.083 148 L CA 1.162 56.003 54.840 0.001 0.000 0.752 148 L CB -0.398 41.654 42.059 -0.010 0.000 0.899 148 L HN 0.117 nan 8.230 nan 0.000 0.433 149 R N 0.338 120.840 120.500 0.003 0.000 2.055 149 R HA -0.112 4.229 4.340 0.001 0.000 0.228 149 R C 2.181 178.508 176.300 0.045 0.000 1.143 149 R CA 1.486 57.603 56.100 0.029 0.000 0.945 149 R CB -0.262 30.048 30.300 0.016 0.000 0.841 149 R HN 0.218 nan 8.270 nan 0.000 0.429 150 E N 0.183 120.405 120.200 0.037 0.000 2.076 150 E HA -0.066 4.285 4.350 0.001 0.000 0.190 150 E C 1.881 178.508 176.600 0.044 0.000 0.979 150 E CA 0.697 57.122 56.400 0.043 0.000 0.807 150 E CB -0.034 29.691 29.700 0.040 0.000 0.761 150 E HN 0.265 nan 8.360 nan 0.000 0.454 151 L N 1.262 122.509 121.223 0.041 0.000 2.102 151 L HA -0.038 4.303 4.340 0.001 0.000 0.202 151 L C 1.625 178.512 176.870 0.028 0.000 1.076 151 L CA 1.343 56.206 54.840 0.038 0.000 0.761 151 L CB -0.810 41.269 42.059 0.034 0.000 0.921 151 L HN 0.042 nan 8.230 nan 0.000 0.444 152 D N -0.244 120.171 120.400 0.024 0.000 2.333 152 D HA 0.051 4.692 4.640 0.001 0.000 0.208 152 D C 1.358 177.674 176.300 0.027 0.000 0.984 152 D CA 0.931 54.944 54.000 0.021 0.000 0.873 152 D CB 0.416 41.226 40.800 0.017 0.000 0.935 152 D HN 0.368 nan 8.370 nan 0.000 0.521 153 G N 1.642 110.463 108.800 0.035 0.000 2.273 153 G HA2 -0.280 3.681 3.960 0.001 0.000 0.280 153 G HA3 -0.280 3.681 3.960 0.001 0.000 0.280 153 G C 0.235 175.165 174.900 0.049 0.000 1.047 153 G CA 0.126 45.252 45.100 0.043 0.000 0.869 153 G HN 0.275 nan 8.290 nan 0.000 0.502 154 L N 0.279 121.534 121.223 0.052 0.000 2.439 154 L HA 0.627 4.968 4.340 0.001 0.000 0.259 154 L C 1.378 178.311 176.870 0.105 0.000 1.129 154 L CA -0.261 54.615 54.840 0.060 0.000 0.803 154 L CB 1.178 43.263 42.059 0.043 0.000 1.161 154 L HN 0.432 nan 8.230 nan 0.000 0.462 155 S N -0.819 114.946 115.700 0.108 0.000 2.610 155 S HA 0.185 4.655 4.470 0.001 0.000 0.273 155 S C 0.926 175.673 174.600 0.244 0.000 1.274 155 S CA -0.523 57.775 58.200 0.163 0.000 1.023 155 S CB 0.674 63.929 63.200 0.092 0.000 0.962 155 S HN 0.437 nan 8.310 nan 0.000 0.523 156 Y N 1.280 121.589 120.300 0.015 0.000 2.139 156 Y HA -0.127 4.423 4.550 0.001 0.000 0.282 156 Y C 2.551 178.459 175.900 0.013 0.000 1.179 156 Y CA 1.786 59.896 58.100 0.016 0.000 1.161 156 Y CB -0.744 37.726 38.460 0.017 0.000 0.970 156 Y HN 0.695 nan 8.280 nan 0.000 0.511 157 E N 0.192 120.498 120.200 0.176 0.000 2.077 157 E HA -0.181 4.170 4.350 0.001 0.000 0.193 157 E C 2.042 178.680 176.600 0.064 0.000 0.989 157 E CA 1.231 57.687 56.400 0.094 0.000 0.800 157 E CB -0.274 29.466 29.700 0.067 0.000 0.746 157 E HN 0.643 nan 8.360 nan 0.000 0.452 158 E N 0.462 120.701 120.200 0.065 0.000 2.077 158 E HA -0.112 4.239 4.350 0.001 0.000 0.193 158 E C 2.276 178.893 176.600 0.027 0.000 0.989 158 E CA 0.691 57.116 56.400 0.042 0.000 0.800 158 E CB -0.135 29.590 29.700 0.043 0.000 0.746 158 E HN 0.261 nan 8.360 nan 0.000 0.452 159 I N 1.135 121.719 120.570 0.024 0.000 2.315 159 I HA -0.226 3.944 4.170 0.001 0.000 0.248 159 I C 2.549 178.657 176.117 -0.014 0.000 1.117 159 I CA 0.782 62.075 61.300 -0.011 0.000 1.404 159 I CB -0.318 37.646 38.000 -0.061 0.000 1.071 159 I HN 0.071 nan 8.210 nan 0.000 0.419 160 A N 0.876 123.696 122.820 -0.000 0.000 1.930 160 A HA -0.101 4.220 4.320 0.001 0.000 0.217 160 A C 2.562 180.150 177.584 0.006 0.000 1.175 160 A CA 1.700 53.739 52.037 0.002 0.000 0.627 160 A CB -0.681 18.332 19.000 0.021 0.000 0.815 160 A HN 0.413 nan 8.150 nan 0.000 0.443 161 A N 0.101 122.929 122.820 0.012 0.000 1.877 161 A HA -0.074 4.247 4.320 0.001 0.000 0.216 161 A C 2.109 179.696 177.584 0.005 0.000 1.186 161 A CA 1.508 53.551 52.037 0.010 0.000 0.620 161 A CB -0.626 18.383 19.000 0.014 0.000 0.822 161 A HN 0.478 nan 8.150 nan 0.000 0.443 162 I N -0.864 119.708 120.570 0.004 0.000 2.286 162 I HA -0.253 3.918 4.170 0.001 0.000 0.248 162 I C 2.235 178.350 176.117 -0.003 0.000 1.115 162 I CA 1.440 62.740 61.300 0.000 0.000 1.392 162 I CB -0.210 37.790 38.000 -0.000 0.000 1.065 162 I HN 0.337 nan 8.210 nan 0.000 0.418 163 M N -0.576 119.020 119.600 -0.007 0.000 2.428 163 M HA 0.056 4.537 4.480 0.001 0.000 0.239 163 M C -0.062 176.234 176.300 -0.006 0.000 1.121 163 M CA 0.080 55.375 55.300 -0.009 0.000 1.019 163 M CB 0.080 32.670 32.600 -0.018 0.000 1.485 163 M HN 0.026 nan 8.290 nan 0.000 0.484 164 D N 2.101 122.499 120.400 -0.003 0.000 2.803 164 D HA -0.163 4.477 4.640 0.001 0.000 0.233 164 D C -0.913 175.386 176.300 -0.001 0.000 1.182 164 D CA 0.528 54.528 54.000 -0.000 0.000 0.726 164 D CB -0.602 40.198 40.800 -0.000 0.000 0.987 164 D HN 0.588 nan 8.370 nan 0.000 0.412 165 C N -1.126 118.173 119.300 -0.001 0.000 3.291 165 C HA 0.879 5.340 4.460 0.001 0.000 0.316 165 C C -2.585 172.407 174.990 0.002 0.000 1.391 165 C CA -1.768 57.249 59.018 -0.002 0.000 1.394 165 C CB 1.219 28.954 27.740 -0.008 0.000 1.744 165 C HN 0.215 nan 8.230 nan 0.000 0.461 166 P HA 0.124 nan 4.420 nan 0.000 0.269 166 P C 0.828 178.137 177.300 0.015 0.000 1.215 166 P CA -0.054 63.052 63.100 0.010 0.000 0.780 166 P CB 0.634 32.339 31.700 0.009 0.000 0.898 167 V N 2.641 122.573 119.914 0.031 0.000 2.515 167 V HA -0.102 4.019 4.120 0.001 0.000 0.250 167 V C 1.979 178.111 176.094 0.063 0.000 1.058 167 V CA 2.599 64.932 62.300 0.055 0.000 1.064 167 V CB -1.333 30.541 31.823 0.084 0.000 0.675 167 V HN 0.782 nan 8.190 nan 0.000 0.461 168 G N -1.027 107.801 108.800 0.046 0.000 2.470 168 G HA2 -0.190 3.770 3.960 0.001 0.000 0.220 168 G HA3 -0.190 3.770 3.960 0.001 0.000 0.220 168 G C 1.527 176.441 174.900 0.022 0.000 1.121 168 G CA 1.326 46.450 45.100 0.041 0.000 0.766 168 G HN 0.518 nan 8.290 nan 0.000 0.553 169 T N 0.401 114.959 114.554 0.008 0.000 2.942 169 T HA -0.004 4.346 4.350 0.001 0.000 0.265 169 T C 2.522 177.205 174.700 -0.027 0.000 1.062 169 T CA 0.688 62.784 62.100 -0.006 0.000 1.139 169 T CB 0.062 68.925 68.868 -0.008 0.000 0.883 169 T HN 0.074 nan 8.240 nan 0.000 0.468 170 V N 1.816 121.699 119.914 -0.050 0.000 2.358 170 V HA -0.159 3.961 4.120 0.001 0.000 0.246 170 V C 2.590 178.568 176.094 -0.192 0.000 1.047 170 V CA 1.541 63.752 62.300 -0.149 0.000 1.035 170 V CB -0.508 31.191 31.823 -0.206 0.000 0.658 170 V HN 0.403 nan 8.190 nan 0.000 0.452 171 R N 0.980 121.450 120.500 -0.050 0.000 2.080 171 R HA -0.168 4.172 4.340 0.001 0.000 0.236 171 R C 2.594 178.946 176.300 0.086 0.000 1.137 171 R CA 1.985 58.142 56.100 0.095 0.000 0.943 171 R CB -0.783 29.624 30.300 0.179 0.000 0.846 171 R HN 0.685 nan 8.270 nan 0.000 0.431 172 S N 0.759 116.486 115.700 0.044 0.000 2.383 172 S HA -0.089 4.382 4.470 0.001 0.000 0.227 172 S C 1.996 176.655 174.600 0.099 0.000 1.026 172 S CA 0.671 58.905 58.200 0.056 0.000 0.981 172 S CB -0.203 63.000 63.200 0.005 0.000 0.818 172 S HN 0.256 nan 8.310 nan 0.000 0.472 173 R N 0.717 121.238 120.500 0.035 0.000 2.075 173 R HA 0.167 4.508 4.340 0.001 0.000 0.232 173 R C 2.319 178.634 176.300 0.024 0.000 1.126 173 R CA 1.607 57.719 56.100 0.021 0.000 0.963 173 R CB -0.533 29.754 30.300 -0.021 0.000 0.858 173 R HN 0.438 nan 8.270 nan 0.000 0.435 174 I N -0.038 120.527 120.570 -0.007 0.000 2.252 174 I HA -0.278 3.893 4.170 0.001 0.000 0.245 174 I C 2.174 178.334 176.117 0.072 0.000 1.102 174 I CA 1.163 62.457 61.300 -0.009 0.000 1.385 174 I CB -0.220 37.725 38.000 -0.092 0.000 1.064 174 I HN 0.097 nan 8.210 nan 0.000 0.414 175 F N 1.872 121.823 119.950 0.002 0.000 2.095 175 F HA -0.260 4.268 4.527 0.001 0.000 0.298 175 F C 2.650 178.455 175.800 0.008 0.000 1.104 175 F CA 1.711 59.723 58.000 0.020 0.000 1.232 175 F CB -0.181 38.837 39.000 0.030 0.000 0.987 175 F HN -0.164 nan 8.300 nan 0.000 0.475 176 R N -0.086 120.559 120.500 0.241 0.000 2.115 176 R HA -0.075 4.266 4.340 0.001 0.000 0.230 176 R C 2.417 178.719 176.300 0.003 0.000 1.111 176 R CA 1.087 57.266 56.100 0.131 0.000 0.976 176 R CB -0.622 29.765 30.300 0.145 0.000 0.870 176 R HN 0.409 nan 8.270 nan 0.000 0.445 177 A N 0.787 123.603 122.820 -0.007 0.000 1.897 177 A HA -0.126 4.195 4.320 0.001 0.000 0.215 177 A C 2.011 179.557 177.584 -0.064 0.000 1.181 177 A CA 1.067 53.089 52.037 -0.025 0.000 0.620 177 A CB -0.272 18.718 19.000 -0.016 0.000 0.821 177 A HN 0.176 nan 8.150 nan 0.000 0.443 178 R N -0.592 119.845 120.500 -0.105 0.000 2.081 178 R HA -0.156 4.184 4.340 0.001 0.000 0.235 178 R C 2.293 178.481 176.300 -0.186 0.000 1.131 178 R CA 1.588 57.599 56.100 -0.148 0.000 0.960 178 R CB -0.307 29.878 30.300 -0.192 0.000 0.856 178 R HN 0.767 nan 8.270 nan 0.000 0.436 179 E N 0.394 120.439 120.200 -0.259 0.000 2.058 179 E HA -0.232 4.119 4.350 0.001 0.000 0.194 179 E C 1.917 178.453 176.600 -0.106 0.000 0.997 179 E CA 1.396 57.666 56.400 -0.218 0.000 0.801 179 E CB -0.065 29.515 29.700 -0.201 0.000 0.746 179 E HN 0.397 nan 8.360 nan 0.000 0.450 180 A N 0.647 123.424 122.820 -0.072 0.000 1.933 180 A HA -0.160 4.161 4.320 0.001 0.000 0.218 180 A C 2.110 179.666 177.584 -0.047 0.000 1.175 180 A CA 1.312 53.324 52.037 -0.042 0.000 0.628 180 A CB -0.527 18.459 19.000 -0.024 0.000 0.814 180 A HN 0.327 nan 8.150 nan 0.000 0.444 181 I N -0.344 120.190 120.570 -0.060 0.000 2.286 181 I HA -0.167 4.004 4.170 0.001 0.000 0.245 181 I C 1.694 177.771 176.117 -0.066 0.000 1.104 181 I CA 1.149 62.413 61.300 -0.060 0.000 1.397 181 I CB -0.469 37.491 38.000 -0.067 0.000 1.072 181 I HN 0.207 nan 8.210 nan 0.000 0.417 182 D N 1.116 121.469 120.400 -0.079 0.000 2.144 182 D HA -0.164 4.477 4.640 0.001 0.000 0.199 182 D C 1.820 178.087 176.300 -0.055 0.000 0.984 182 D CA 1.113 55.069 54.000 -0.073 0.000 0.834 182 D CB -0.525 40.221 40.800 -0.091 0.000 0.955 182 D HN 0.260 nan 8.370 nan 0.000 0.465 183 N N 0.577 119.247 118.700 -0.050 0.000 2.272 183 N HA -0.120 4.621 4.740 0.001 0.000 0.185 183 N C 1.536 177.028 175.510 -0.029 0.000 1.014 183 N CA 0.788 53.818 53.050 -0.034 0.000 0.870 183 N CB 0.062 38.533 38.487 -0.027 0.000 0.975 183 N HN 0.168 nan 8.380 nan 0.000 0.433 184 K N -0.117 120.263 120.400 -0.034 0.000 2.284 184 K HA 0.183 4.504 4.320 0.001 0.000 0.198 184 K C 1.828 178.407 176.600 -0.036 0.000 1.048 184 K CA 0.178 56.447 56.287 -0.030 0.000 0.987 184 K CB 0.077 32.560 32.500 -0.030 0.000 0.800 184 K HN 0.020 nan 8.250 nan 0.000 0.486 185 V N 1.316 121.203 119.914 -0.045 0.000 2.535 185 V HA -0.116 4.004 4.120 0.001 0.000 0.246 185 V C 2.420 178.491 176.094 -0.039 0.000 1.045 185 V CA 1.184 63.455 62.300 -0.048 0.000 1.058 185 V CB -0.254 31.533 31.823 -0.060 0.000 0.689 185 V HN 0.294 nan 8.190 nan 0.000 0.461 186 Q N -0.194 119.584 119.800 -0.035 0.000 2.045 186 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 186 Q C 0.051 176.037 176.000 -0.023 0.000 0.991 186 Q CA 2.477 58.263 55.803 -0.028 0.000 0.851 186 Q CB -1.225 27.497 28.738 -0.026 0.000 0.911 186 Q HN 0.493 nan 8.270 nan 0.000 0.418 187 P HA -0.205 nan 4.420 nan 0.000 0.217 187 P C 1.195 178.485 177.300 -0.016 0.000 1.148 187 P CA 1.037 64.127 63.100 -0.016 0.000 0.834 187 P CB -0.067 31.624 31.700 -0.015 0.000 0.783 188 L N -0.048 121.162 121.223 -0.020 0.000 2.044 188 L HA -0.076 4.265 4.340 0.001 0.000 0.205 188 L C 1.994 178.852 176.870 -0.019 0.000 1.075 188 L CA 1.710 56.538 54.840 -0.020 0.000 0.747 188 L CB -1.139 40.905 42.059 -0.026 0.000 0.903 188 L HN -0.034 nan 8.230 nan 0.000 0.435 189 I N -3.656 116.901 120.570 -0.021 0.000 3.427 189 I HA 0.175 4.346 4.170 0.001 0.000 0.288 189 I C 0.822 176.929 176.117 -0.015 0.000 1.249 189 I CA -0.092 61.196 61.300 -0.019 0.000 1.421 189 I CB -0.157 37.830 38.000 -0.022 0.000 1.086 189 I HN 0.041 nan 8.210 nan 0.000 0.448 190 R N 0.000 120.491 120.500 -0.015 0.000 2.786 190 R HA 0.000 4.341 4.340 0.001 0.000 0.208 190 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 190 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 190 R HN 0.000 nan 8.270 nan 0.000 0.535