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 2oyi_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIA 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.084 176.094 -0.016 0.000 1.182 126 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 126 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 127 I N 2.713 123.277 120.570 -0.011 0.000 3.501 127 I HA 0.501 4.675 4.170 0.007 0.000 0.297 127 I C 1.734 177.842 176.117 -0.015 0.000 1.199 127 I CA -0.131 61.166 61.300 -0.006 0.000 0.987 127 I CB 1.787 39.791 38.000 0.007 0.000 1.365 127 I HN 0.729 nan 8.210 nan 0.000 0.574 128 E N 2.577 122.779 120.200 0.003 0.000 2.031 128 E HA -0.291 4.063 4.350 0.007 0.000 0.193 128 E C 1.530 178.172 176.600 0.069 0.000 0.994 128 E CA 2.120 58.527 56.400 0.012 0.000 0.800 128 E CB -0.550 29.184 29.700 0.057 0.000 0.752 128 E HN 0.762 nan 8.360 nan 0.000 0.447 129 K N 1.017 121.486 120.400 0.115 0.000 2.103 129 K HA 0.009 4.333 4.320 0.007 0.000 0.204 129 K C 2.333 178.997 176.600 0.107 0.000 1.052 129 K CA 1.253 57.639 56.287 0.164 0.000 0.945 129 K CB -0.491 32.065 32.500 0.093 0.000 0.722 129 K HN -0.004 nan 8.250 nan 0.000 0.443 130 V N 2.183 122.125 119.914 0.046 0.000 2.392 130 V HA -0.240 3.884 4.120 0.007 0.000 0.249 130 V C 2.491 178.588 176.094 0.006 0.000 1.059 130 V CA 1.894 64.209 62.300 0.025 0.000 1.051 130 V CB -0.608 31.220 31.823 0.009 0.000 0.658 130 V HN 0.414 nan 8.190 nan 0.000 0.455 131 Q N -1.233 118.543 119.800 -0.040 0.000 2.079 131 Q HA -0.182 4.162 4.340 0.007 0.000 0.200 131 Q C 2.329 178.281 176.000 -0.080 0.000 0.974 131 Q CA 1.449 57.196 55.803 -0.092 0.000 0.840 131 Q CB -0.229 28.403 28.738 -0.177 0.000 0.898 131 Q HN 0.694 nan 8.270 nan 0.000 0.430 132 H N 0.111 119.182 119.070 0.002 0.000 2.387 132 H HA -0.115 4.445 4.556 0.007 0.000 0.299 132 H C 1.932 177.262 175.328 0.003 0.000 1.099 132 H CA 1.151 57.200 56.048 0.002 0.000 1.315 132 H CB -0.006 29.757 29.762 0.002 0.000 1.380 132 H HN 0.262 nan 8.280 nan 0.000 0.513 133 I N 0.605 121.247 120.570 0.120 0.000 3.226 133 I HA -0.140 4.034 4.170 0.007 0.000 0.277 133 I C 1.882 178.023 176.117 0.040 0.000 1.243 133 I CA 0.445 61.786 61.300 0.068 0.000 1.459 133 I CB 0.036 38.068 38.000 0.053 0.000 1.093 133 I HN 0.161 nan 8.210 nan 0.000 0.453 134 Q N -0.035 119.780 119.800 0.026 0.000 2.123 134 Q HA -0.193 4.151 4.340 0.007 0.000 0.199 134 Q C 2.085 178.094 176.000 0.014 0.000 0.966 134 Q CA 1.242 57.053 55.803 0.012 0.000 0.845 134 Q CB 0.013 28.749 28.738 -0.002 0.000 0.907 134 Q HN 0.399 nan 8.270 nan 0.000 0.439 135 L N 0.454 121.689 121.223 0.019 0.000 2.072 135 L HA -0.080 4.264 4.340 0.007 0.000 0.205 135 L C 1.927 178.815 176.870 0.030 0.000 1.079 135 L CA 1.305 56.158 54.840 0.022 0.000 0.752 135 L CB -0.286 41.789 42.059 0.027 0.000 0.906 135 L HN 0.189 nan 8.230 nan 0.000 0.436 136 L N -0.961 120.286 121.223 0.041 0.000 2.187 136 L HA -0.266 4.078 4.340 0.007 0.000 0.213 136 L C 2.501 179.387 176.870 0.026 0.000 1.100 136 L CA 1.268 56.129 54.840 0.035 0.000 0.765 136 L CB -0.266 41.816 42.059 0.039 0.000 0.904 136 L HN 0.463 nan 8.230 nan 0.000 0.437 137 Q N -0.511 119.303 119.800 0.023 0.000 2.096 137 Q HA -0.172 4.172 4.340 0.007 0.000 0.197 137 Q C 2.144 178.155 176.000 0.018 0.000 0.964 137 Q CA 1.097 56.911 55.803 0.019 0.000 0.838 137 Q CB 0.008 28.756 28.738 0.016 0.000 0.906 137 Q HN 0.446 nan 8.270 nan 0.000 0.444 138 K N 0.726 121.136 120.400 0.017 0.000 2.026 138 K HA -0.102 4.222 4.320 0.007 0.000 0.208 138 K C 1.858 178.467 176.600 0.016 0.000 1.048 138 K CA 1.297 57.593 56.287 0.014 0.000 0.929 138 K CB -0.113 32.393 32.500 0.011 0.000 0.713 138 K HN 0.169 nan 8.250 nan 0.000 0.439 139 N N 0.930 119.641 118.700 0.019 0.000 2.084 139 N HA -0.145 4.599 4.740 0.007 0.000 0.190 139 N C 2.056 177.579 175.510 0.022 0.000 1.030 139 N CA 1.867 54.929 53.050 0.020 0.000 0.849 139 N CB -0.448 38.052 38.487 0.022 0.000 1.012 139 N HN 0.182 nan 8.380 nan 0.000 0.423 140 V N -0.144 119.784 119.914 0.023 0.000 2.626 140 V HA -0.029 4.095 4.120 0.007 0.000 0.252 140 V C 2.318 178.431 176.094 0.031 0.000 1.067 140 V CA 1.377 63.694 62.300 0.027 0.000 1.081 140 V CB -0.636 31.202 31.823 0.025 0.000 0.686 140 V HN 0.103 nan 8.190 nan 0.000 0.468 141 R N 0.801 121.317 120.500 0.025 0.000 2.148 141 R HA 0.135 4.479 4.340 0.007 0.000 0.223 141 R C 2.157 178.471 176.300 0.023 0.000 1.088 141 R CA 1.350 57.465 56.100 0.025 0.000 0.985 141 R CB -0.433 29.879 30.300 0.019 0.000 0.880 141 R HN 0.574 nan 8.270 nan 0.000 0.451 142 A N -0.040 122.792 122.820 0.020 0.000 1.935 142 A HA -0.087 4.237 4.320 0.007 0.000 0.214 142 A C 1.981 179.576 177.584 0.018 0.000 1.178 142 A CA 0.804 52.850 52.037 0.015 0.000 0.640 142 A CB -0.309 18.698 19.000 0.012 0.000 0.825 142 A HN 0.436 nan 8.150 nan 0.000 0.447 143 Q N -0.583 119.232 119.800 0.026 0.000 2.123 143 Q HA -0.019 4.325 4.340 0.007 0.000 0.199 143 Q C 1.978 178.008 176.000 0.051 0.000 0.966 143 Q CA 0.903 56.726 55.803 0.034 0.000 0.845 143 Q CB -0.153 28.607 28.738 0.037 0.000 0.907 143 Q HN 0.677 nan 8.270 nan 0.000 0.439 144 L N -0.391 120.869 121.223 0.062 0.000 2.012 144 L HA -0.218 4.126 4.340 0.007 0.000 0.210 144 L C 2.233 179.136 176.870 0.055 0.000 1.073 144 L CA 1.005 55.905 54.840 0.100 0.000 0.748 144 L CB -0.195 41.918 42.059 0.090 0.000 0.891 144 L HN 0.154 nan 8.230 nan 0.000 0.431 145 V N -0.328 119.597 119.914 0.018 0.000 2.270 145 V HA -0.306 3.818 4.120 0.007 0.000 0.245 145 V C 2.198 178.265 176.094 -0.045 0.000 1.043 145 V CA 2.026 64.315 62.300 -0.019 0.000 1.014 145 V CB -0.520 31.297 31.823 -0.010 0.000 0.645 145 V HN 0.534 nan 8.190 nan 0.000 0.447 146 D N -0.481 119.906 120.400 -0.021 0.000 2.133 146 D HA -0.223 4.421 4.640 0.007 0.000 0.195 146 D C 2.096 178.368 176.300 -0.046 0.000 0.997 146 D CA 1.726 55.711 54.000 -0.026 0.000 0.840 146 D CB -0.089 40.708 40.800 -0.005 0.000 0.947 146 D HN 0.185 nan 8.370 nan 0.000 0.452 147 M N 0.122 119.701 119.600 -0.035 0.000 2.098 147 M HA -0.060 4.424 4.480 0.007 0.000 0.262 147 M C 2.262 178.391 176.300 -0.284 0.000 1.072 147 M CA 1.081 56.351 55.300 -0.051 0.000 1.133 147 M CB -1.047 31.628 32.600 0.124 0.000 1.344 147 M HN 0.088 nan 8.290 nan 0.000 0.414 148 K N 0.131 120.249 120.400 -0.469 0.000 2.189 148 K HA -0.216 4.108 4.320 0.007 0.000 0.207 148 K C 2.012 178.370 176.600 -0.402 0.000 1.046 148 K CA 1.597 57.430 56.287 -0.756 0.000 0.928 148 K CB 0.090 32.333 32.500 -0.429 0.000 0.720 148 K HN 0.267 nan 8.250 nan 0.000 0.458 149 R N -0.180 120.184 120.500 -0.226 0.000 2.066 149 R HA -0.038 4.306 4.340 0.007 0.000 0.224 149 R C 2.353 178.585 176.300 -0.113 0.000 1.122 149 R CA 0.896 56.914 56.100 -0.138 0.000 0.974 149 R CB -0.385 29.863 30.300 -0.087 0.000 0.871 149 R HN 0.126 nan 8.270 nan 0.000 0.435 150 L N 1.796 122.961 121.223 -0.097 0.000 2.127 150 L HA -0.200 4.144 4.340 0.007 0.000 0.211 150 L C 2.103 178.937 176.870 -0.060 0.000 1.089 150 L CA 1.828 56.633 54.840 -0.058 0.000 0.757 150 L CB -0.361 41.678 42.059 -0.033 0.000 0.899 150 L HN 0.093 nan 8.230 nan 0.000 0.434 151 E N -0.982 119.153 120.200 -0.108 0.000 2.077 151 E HA -0.168 4.186 4.350 0.007 0.000 0.193 151 E C 2.037 178.600 176.600 -0.061 0.000 0.989 151 E CA 1.806 58.157 56.400 -0.081 0.000 0.800 151 E CB -0.253 29.334 29.700 -0.188 0.000 0.746 151 E HN 0.353 nan 8.360 nan 0.000 0.452 152 V N 0.668 120.529 119.914 -0.088 0.000 2.323 152 V HA -0.183 3.940 4.120 0.007 0.000 0.244 152 V C 2.064 178.136 176.094 -0.037 0.000 1.041 152 V CA 1.965 64.231 62.300 -0.057 0.000 1.025 152 V CB -0.693 31.090 31.823 -0.067 0.000 0.656 152 V HN 0.328 nan 8.190 nan 0.000 0.451 153 D N 0.297 120.673 120.400 -0.040 0.000 2.116 153 D HA -0.191 4.453 4.640 0.007 0.000 0.193 153 D C 1.944 178.234 176.300 -0.017 0.000 0.998 153 D CA 1.628 55.612 54.000 -0.027 0.000 0.836 153 D CB -0.165 40.619 40.800 -0.027 0.000 0.951 153 D HN 0.434 nan 8.370 nan 0.000 0.449 154 I N -0.077 120.484 120.570 -0.015 0.000 2.394 154 I HA -0.177 3.997 4.170 0.007 0.000 0.251 154 I C 1.919 178.035 176.117 -0.002 0.000 1.136 154 I CA 1.111 62.407 61.300 -0.005 0.000 1.425 154 I CB -0.261 37.740 38.000 0.001 0.000 1.079 154 I HN 0.078 nan 8.210 nan 0.000 0.425 155 D N 1.370 121.768 120.400 -0.004 0.000 2.117 155 D HA -0.151 4.493 4.640 0.007 0.000 0.198 155 D C 2.157 178.456 176.300 -0.002 0.000 0.982 155 D CA 1.375 55.375 54.000 -0.000 0.000 0.828 155 D CB 0.041 40.841 40.800 -0.000 0.000 0.967 155 D HN 0.264 nan 8.370 nan 0.000 0.464 156 I N -0.015 120.551 120.570 -0.006 0.000 2.252 156 I HA -0.187 3.987 4.170 0.007 0.000 0.245 156 I C 2.313 178.427 176.117 -0.004 0.000 1.102 156 I CA 0.689 61.986 61.300 -0.006 0.000 1.385 156 I CB -0.193 37.801 38.000 -0.009 0.000 1.064 156 I HN -0.034 nan 8.210 nan 0.000 0.414 157 K N 1.000 121.397 120.400 -0.005 0.000 2.002 157 K HA -0.087 4.237 4.320 0.007 0.000 0.209 157 K C 2.068 178.668 176.600 -0.001 0.000 1.048 157 K CA 1.514 57.799 56.287 -0.003 0.000 0.930 157 K CB -0.569 31.929 32.500 -0.004 0.000 0.714 157 K HN 0.335 nan 8.250 nan 0.000 0.438 158 I N 0.633 121.203 120.570 0.000 0.000 2.208 158 I HA -0.297 3.877 4.170 0.007 0.000 0.245 158 I C 2.757 178.875 176.117 0.001 0.000 1.097 158 I CA 1.179 62.480 61.300 0.002 0.000 1.363 158 I CB -0.236 37.766 38.000 0.004 0.000 1.051 158 I HN 0.210 nan 8.210 nan 0.000 0.413 159 R N 1.007 121.508 120.500 0.001 0.000 2.092 159 R HA -0.154 4.190 4.340 0.007 0.000 0.231 159 R C 2.305 178.605 176.300 0.000 0.000 1.119 159 R CA 1.685 57.785 56.100 0.001 0.000 0.970 159 R CB -0.142 30.159 30.300 0.001 0.000 0.864 159 R HN 0.404 nan 8.270 nan 0.000 0.440 160 S N -1.238 114.462 115.700 -0.001 0.000 2.603 160 S HA -0.054 4.420 4.470 0.007 0.000 0.229 160 S C 1.479 176.078 174.600 -0.000 0.000 0.972 160 S CA 0.510 58.709 58.200 -0.001 0.000 0.935 160 S CB -0.310 62.889 63.200 -0.002 0.000 0.769 160 S HN 0.438 nan 8.310 nan 0.000 0.536 161 C N 0.597 119.897 119.300 0.000 0.000 2.780 161 C HA 0.390 4.854 4.460 0.007 0.000 0.267 161 C C 2.536 177.526 174.990 0.001 0.000 1.266 161 C CA -0.297 58.722 59.018 0.000 0.000 1.709 161 C CB -1.177 26.563 27.740 0.001 0.000 1.975 161 C HN 0.717 nan 8.230 nan 0.000 0.582 162 R N 1.499 122.000 120.500 0.001 0.000 2.159 162 R HA -0.101 4.243 4.340 0.007 0.000 0.237 162 R C 1.863 178.163 176.300 0.001 0.000 1.131 162 R CA 1.713 57.813 56.100 0.001 0.000 0.982 162 R CB -0.344 29.956 30.300 0.001 0.000 0.868 162 R HN 0.550 nan 8.270 nan 0.000 0.453 163 G N -1.518 107.283 108.800 0.000 0.000 3.141 163 G HA2 -0.036 3.927 3.960 0.007 0.000 0.218 163 G HA3 -0.036 3.927 3.960 0.007 0.000 0.218 163 G C 0.779 175.679 174.900 0.000 0.000 1.170 163 G CA 0.265 45.365 45.100 0.000 0.000 0.769 163 G HN 0.336 nan 8.290 nan 0.000 0.546 164 S N -1.591 114.109 115.700 0.000 0.000 2.930 164 S HA 0.156 4.629 4.470 0.007 0.000 0.253 164 S C 0.927 175.527 174.600 0.001 0.000 1.083 164 S CA 0.111 58.311 58.200 0.000 0.000 0.836 164 S CB 0.112 63.312 63.200 0.000 0.000 0.814 164 S HN 0.238 nan 8.310 nan 0.000 0.467 165 C N 2.719 122.020 119.300 0.001 0.000 2.325 165 C HA 0.571 5.035 4.460 0.007 0.000 0.370 165 C C 2.387 177.378 174.990 0.001 0.000 1.217 165 C CA 0.086 59.105 59.018 0.001 0.000 2.254 165 C CB 1.077 28.817 27.740 0.001 0.000 2.282 165 C HN 0.727 nan 8.230 nan 0.000 0.564 166 S N 0.650 116.351 115.700 0.001 0.000 2.407 166 S HA -0.189 4.285 4.470 0.007 0.000 0.235 166 S C 0.517 175.118 174.600 0.001 0.000 1.036 166 S CA 1.478 59.678 58.200 0.001 0.000 1.013 166 S CB -0.346 62.854 63.200 0.001 0.000 0.820 166 S HN 0.932 nan 8.310 nan 0.000 0.476 167 R N -0.784 119.717 120.500 0.002 0.000 2.741 167 R HA 0.677 5.021 4.340 0.007 0.000 0.276 167 R C -2.134 174.167 176.300 0.002 0.000 1.028 167 R CA -0.610 55.491 56.100 0.002 0.000 0.865 167 R CB 0.676 30.977 30.300 0.002 0.000 1.268 167 R HN 0.189 nan 8.270 nan 0.000 0.475 168 A N 2.377 125.199 122.820 0.002 0.000 2.304 168 A HA 0.408 4.731 4.320 0.007 0.000 0.314 168 A C -0.426 177.160 177.584 0.004 0.000 1.187 168 A CA -0.902 51.137 52.037 0.003 0.000 0.810 168 A CB 1.316 20.318 19.000 0.003 0.000 1.183 168 A HN 0.695 nan 8.150 nan 0.000 0.487 169 L N 3.125 124.350 121.223 0.004 0.000 2.700 169 L HA 0.143 4.487 4.340 0.007 0.000 0.276 169 L C 0.720 177.594 176.870 0.006 0.000 1.200 169 L CA 0.559 55.403 54.840 0.005 0.000 0.951 169 L CB -0.281 41.782 42.059 0.006 0.000 1.226 169 L HN 0.869 nan 8.230 nan 0.000 0.489 170 A N 8.108 130.931 122.820 0.005 0.000 2.450 170 A HA 0.517 4.840 4.320 0.007 0.000 0.255 170 A C 0.366 177.955 177.584 0.008 0.000 1.096 170 A CA -0.229 51.812 52.037 0.006 0.000 0.778 170 A CB 0.264 19.267 19.000 0.005 0.000 1.031 170 A HN 0.920 nan 8.150 nan 0.000 0.494 171 R N 1.402 121.908 120.500 0.009 0.000 2.728 171 R HA 0.623 4.967 4.340 0.007 0.000 0.274 171 R C -1.718 174.590 176.300 0.013 0.000 1.030 171 R CA -0.777 55.330 56.100 0.012 0.000 0.876 171 R CB 1.189 31.498 30.300 0.014 0.000 1.259 171 R HN 0.744 nan 8.270 nan 0.000 0.468 172 E N 1.129 121.339 120.200 0.017 0.000 2.278 172 E HA 0.409 4.763 4.350 0.007 0.000 0.272 172 E C -1.199 175.419 176.600 0.029 0.000 0.890 172 E CA -1.130 55.282 56.400 0.019 0.000 0.770 172 E CB 2.489 32.199 29.700 0.016 0.000 1.212 172 E HN 0.267 nan 8.360 nan 0.000 0.415 173 V N 2.312 122.245 119.914 0.033 0.000 2.498 173 V HA 0.159 4.282 4.120 0.007 0.000 0.279 173 V C -0.385 175.746 176.094 0.061 0.000 1.048 173 V CA -0.241 62.090 62.300 0.051 0.000 0.967 173 V CB 1.225 33.072 31.823 0.040 0.000 0.988 173 V HN 0.800 nan 8.190 nan 0.000 0.473 174 D N 4.241 124.696 120.400 0.091 0.000 2.454 174 D HA 0.322 4.966 4.640 0.007 0.000 0.225 174 D C 0.636 177.037 176.300 0.167 0.000 1.081 174 D CA -0.479 53.575 54.000 0.090 0.000 0.864 174 D CB 1.009 41.842 40.800 0.055 0.000 1.040 174 D HN 0.217 nan 8.370 nan 0.000 0.517 175 L N 3.467 124.772 121.223 0.138 0.000 2.270 175 L HA 0.063 4.407 4.340 0.007 0.000 0.210 175 L C 2.104 179.076 176.870 0.170 0.000 1.104 175 L CA 0.657 55.608 54.840 0.184 0.000 0.804 175 L CB -1.020 41.089 42.059 0.083 0.000 0.937 175 L HN 0.429 nan 8.230 nan 0.000 0.450 176 K N 1.309 121.765 120.400 0.094 0.000 2.059 176 K HA -0.266 4.058 4.320 0.007 0.000 0.212 176 K C 1.810 178.437 176.600 0.044 0.000 1.050 176 K CA 1.979 58.301 56.287 0.058 0.000 0.927 176 K CB -0.383 32.136 32.500 0.031 0.000 0.714 176 K HN 0.220 nan 8.250 nan 0.000 0.447 177 D N -1.307 119.100 120.400 0.011 0.000 2.149 177 D HA -0.197 4.447 4.640 0.007 0.000 0.198 177 D C 1.592 177.828 176.300 -0.106 0.000 0.990 177 D CA 1.440 55.391 54.000 -0.082 0.000 0.839 177 D CB -0.132 40.563 40.800 -0.174 0.000 0.948 177 D HN 0.371 nan 8.370 nan 0.000 0.460 178 Y N 0.902 121.203 120.300 0.001 0.000 2.153 178 Y HA 0.012 4.562 4.550 -0.000 0.000 0.289 178 Y C 2.521 178.421 175.900 0.001 0.000 1.127 178 Y CA 1.395 59.496 58.100 0.001 0.000 1.131 178 Y CB -0.325 38.136 38.460 0.001 0.000 0.995 178 Y HN 0.055 nan 8.280 nan 0.000 0.505 179 E N -0.075 120.226 120.200 0.168 0.000 2.085 179 E HA -0.227 4.127 4.350 0.007 0.000 0.194 179 E C 1.539 178.172 176.600 0.055 0.000 0.994 179 E CA 1.475 57.930 56.400 0.091 0.000 0.801 179 E CB -0.222 29.519 29.700 0.068 0.000 0.743 179 E HN 0.445 nan 8.360 nan 0.000 0.453 180 D N 0.603 121.026 120.400 0.037 0.000 2.144 180 D HA -0.145 4.499 4.640 0.007 0.000 0.199 180 D C 1.913 178.219 176.300 0.010 0.000 0.984 180 D CA 1.047 55.056 54.000 0.015 0.000 0.834 180 D CB -0.047 40.752 40.800 -0.001 0.000 0.955 180 D HN 0.221 nan 8.370 nan 0.000 0.465 181 Q N -0.257 119.550 119.800 0.011 0.000 2.137 181 Q HA -0.046 4.298 4.340 0.007 0.000 0.198 181 Q C 2.135 178.151 176.000 0.027 0.000 0.960 181 Q CA 0.624 56.431 55.803 0.008 0.000 0.847 181 Q CB -0.018 28.715 28.738 -0.009 0.000 0.915 181 Q HN 0.413 nan 8.270 nan 0.000 0.448 182 Q N 0.749 120.577 119.800 0.048 0.000 2.170 182 Q HA -0.134 4.210 4.340 0.007 0.000 0.203 182 Q C 1.701 177.719 176.000 0.029 0.000 0.976 182 Q CA 1.058 56.888 55.803 0.045 0.000 0.858 182 Q CB 0.069 28.840 28.738 0.056 0.000 0.907 182 Q HN 0.252 nan 8.270 nan 0.000 0.433 183 K N 0.368 120.783 120.400 0.025 0.000 2.228 183 K HA -0.123 4.201 4.320 0.007 0.000 0.202 183 K C 2.030 178.638 176.600 0.013 0.000 1.051 183 K CA 0.675 56.972 56.287 0.017 0.000 0.960 183 K CB 0.047 32.557 32.500 0.016 0.000 0.743 183 K HN 0.186 nan 8.250 nan 0.000 0.458 184 Q N 1.322 121.129 119.800 0.012 0.000 2.079 184 Q HA -0.098 4.246 4.340 0.007 0.000 0.200 184 Q C 2.126 178.131 176.000 0.009 0.000 0.974 184 Q CA 0.913 56.721 55.803 0.008 0.000 0.840 184 Q CB 0.071 28.811 28.738 0.003 0.000 0.898 184 Q HN 0.319 nan 8.270 nan 0.000 0.430 185 L N 0.750 121.981 121.223 0.013 0.000 2.017 185 L HA -0.206 4.138 4.340 0.007 0.000 0.208 185 L C 2.203 179.080 176.870 0.012 0.000 1.073 185 L CA 1.431 56.279 54.840 0.014 0.000 0.745 185 L CB -0.302 41.769 42.059 0.019 0.000 0.894 185 L HN 0.304 nan 8.230 nan 0.000 0.432 186 E N -0.120 120.087 120.200 0.013 0.000 2.160 186 E HA -0.284 4.070 4.350 0.007 0.000 0.195 186 E C 2.046 178.651 176.600 0.009 0.000 0.991 186 E CA 1.177 57.584 56.400 0.011 0.000 0.810 186 E CB -0.312 29.395 29.700 0.011 0.000 0.742 186 E HN 0.647 nan 8.360 nan 0.000 0.466 187 Q N 0.160 119.964 119.800 0.008 0.000 2.226 187 Q HA -0.103 4.241 4.340 0.007 0.000 0.204 187 Q C 2.226 178.230 176.000 0.006 0.000 0.975 187 Q CA 1.677 57.484 55.803 0.006 0.000 0.866 187 Q CB 0.040 28.782 28.738 0.005 0.000 0.915 187 Q HN 0.334 nan 8.270 nan 0.000 0.440 188 V N -3.557 116.360 119.914 0.007 0.000 3.565 188 V HA 0.085 4.209 4.120 0.007 0.000 0.260 188 V C 1.632 177.730 176.094 0.008 0.000 1.231 188 V CA 0.413 62.717 62.300 0.007 0.000 1.100 188 V CB -0.192 31.635 31.823 0.007 0.000 0.807 188 V HN 0.199 nan 8.190 nan 0.000 0.454 189 I N 1.590 122.165 120.570 0.008 0.000 3.291 189 I HA 0.209 4.383 4.170 0.007 0.000 0.279 189 I C 1.660 177.781 176.117 0.007 0.000 1.294 189 I CA 0.681 61.986 61.300 0.008 0.000 1.428 189 I CB -0.316 37.689 38.000 0.009 0.000 1.070 189 I HN 0.439 nan 8.210 nan 0.000 0.478 190 A N 0.000 122.824 122.820 0.006 0.000 0.000 190 A HA 0.000 4.324 4.320 0.007 0.000 0.000 190 A CA 0.000 52.040 52.037 0.005 0.000 0.000 190 A CB 0.000 19.003 19.000 0.005 0.000 0.000 190 A HN 0.000 nan 8.150 nan 0.000 0.000