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 2hlo_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKD 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 0.000 176.099 176.094 0.008 0.000 1.182 126 V CA 0.000 62.304 62.300 0.006 0.000 1.235 126 V CB 0.000 31.826 31.823 0.005 0.000 1.184 127 I N 0.777 121.353 120.570 0.009 0.000 3.478 127 I HA 0.485 4.655 4.170 0.000 0.000 0.206 127 I C 1.090 177.217 176.117 0.017 0.000 1.374 127 I CA 1.370 62.677 61.300 0.013 0.000 0.959 127 I CB -0.288 37.720 38.000 0.013 0.000 1.603 127 I HN 0.465 nan 8.210 nan 0.000 0.910 128 E N -0.954 119.260 120.200 0.024 0.000 2.634 128 E HA 0.048 4.398 4.350 0.000 0.000 0.129 128 E C 0.266 176.899 176.600 0.055 0.000 0.836 128 E CA 0.068 56.488 56.400 0.033 0.000 1.403 128 E CB 0.116 29.832 29.700 0.026 0.000 0.980 128 E HN 0.734 nan 8.360 nan 0.000 0.456 129 K N -0.831 119.597 120.400 0.048 0.000 2.380 129 K HA 0.233 4.553 4.320 0.000 0.000 0.200 129 K C 1.734 178.362 176.600 0.047 0.000 1.201 129 K CA 0.832 57.150 56.287 0.053 0.000 0.916 129 K CB 0.190 32.703 32.500 0.021 0.000 1.187 129 K HN -0.097 nan 8.250 nan 0.000 0.498 130 V N 3.200 123.132 119.914 0.032 0.000 2.287 130 V HA -0.281 3.839 4.120 0.000 0.000 0.248 130 V C 2.380 178.500 176.094 0.043 0.000 1.053 130 V CA 2.105 64.420 62.300 0.024 0.000 1.027 130 V CB -0.625 31.207 31.823 0.016 0.000 0.646 130 V HN 0.435 nan 8.190 nan 0.000 0.447 131 Q N 0.441 120.274 119.800 0.055 0.000 2.234 131 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 131 Q C 1.974 178.041 176.000 0.111 0.000 0.980 131 Q CA 2.396 58.235 55.803 0.061 0.000 0.869 131 Q CB -1.028 27.736 28.738 0.044 0.000 0.912 131 Q HN 0.877 nan 8.270 nan 0.000 0.436 132 H N -0.191 118.880 119.070 0.001 0.000 2.399 132 H HA 0.159 4.715 4.556 0.000 0.000 0.300 132 H C 2.136 177.465 175.328 0.001 0.000 1.048 132 H CA 0.568 56.617 56.048 0.001 0.000 1.370 132 H CB 0.274 30.037 29.762 0.001 0.000 1.428 132 H HN 0.160 nan 8.280 nan 0.000 0.534 133 I N 1.671 122.239 120.570 -0.004 0.000 2.076 133 I HA -0.363 3.807 4.170 0.000 0.000 0.237 133 I C 2.717 178.824 176.117 -0.017 0.000 1.059 133 I CA 1.935 63.184 61.300 -0.086 0.000 1.317 133 I CB -0.410 37.552 38.000 -0.064 0.000 1.037 133 I HN 0.535 nan 8.210 nan 0.000 0.398 134 Q N 0.310 120.117 119.800 0.012 0.000 2.376 134 Q HA -0.232 4.108 4.340 0.000 0.000 0.211 134 Q C 2.072 178.090 176.000 0.031 0.000 0.986 134 Q CA 1.344 57.158 55.803 0.018 0.000 0.886 134 Q CB -0.287 28.463 28.738 0.020 0.000 0.927 134 Q HN 0.469 nan 8.270 nan 0.000 0.457 135 L N 0.457 121.715 121.223 0.059 0.000 2.253 135 L HA 0.112 4.452 4.340 0.000 0.000 0.205 135 L C 2.071 178.982 176.870 0.069 0.000 1.078 135 L CA 0.844 55.726 54.840 0.070 0.000 0.805 135 L CB -0.583 41.537 42.059 0.101 0.000 0.963 135 L HN 0.427 nan 8.230 nan 0.000 0.459 136 L N 0.416 121.682 121.223 0.072 0.000 2.083 136 L HA -0.245 4.095 4.340 0.000 0.000 0.209 136 L C 2.626 179.503 176.870 0.011 0.000 1.083 136 L CA 1.536 56.397 54.840 0.036 0.000 0.752 136 L CB -0.166 41.861 42.059 -0.054 0.000 0.899 136 L HN 0.485 nan 8.230 nan 0.000 0.433 137 Q N -1.036 118.765 119.800 0.001 0.000 2.436 137 Q HA -0.200 4.140 4.340 0.000 0.000 0.209 137 Q C 1.825 177.831 176.000 0.010 0.000 0.965 137 Q CA 0.644 56.447 55.803 -0.000 0.000 0.910 137 Q CB -0.218 28.517 28.738 -0.006 0.000 0.980 137 Q HN 0.282 nan 8.270 nan 0.000 0.491 138 K N 1.303 121.713 120.400 0.018 0.000 2.137 138 K HA -0.011 4.309 4.320 0.000 0.000 0.202 138 K C 1.321 177.933 176.600 0.021 0.000 1.052 138 K CA 0.701 57.000 56.287 0.019 0.000 0.961 138 K CB 0.098 32.611 32.500 0.022 0.000 0.741 138 K HN 0.289 nan 8.250 nan 0.000 0.452 139 N N 1.008 119.723 118.700 0.025 0.000 2.270 139 N HA -0.117 4.623 4.740 0.000 0.000 0.181 139 N C 1.840 177.363 175.510 0.023 0.000 1.016 139 N CA 1.401 54.466 53.050 0.025 0.000 0.870 139 N CB -0.126 38.380 38.487 0.032 0.000 0.979 139 N HN 0.162 nan 8.380 nan 0.000 0.431 140 V N -0.060 119.865 119.914 0.018 0.000 2.515 140 V HA -0.064 4.056 4.120 0.000 0.000 0.250 140 V C 2.453 178.560 176.094 0.022 0.000 1.058 140 V CA 1.224 63.533 62.300 0.016 0.000 1.064 140 V CB -0.594 31.233 31.823 0.006 0.000 0.675 140 V HN 0.132 nan 8.190 nan 0.000 0.461 141 R N 1.202 121.715 120.500 0.021 0.000 2.070 141 R HA -0.105 4.235 4.340 0.000 0.000 0.233 141 R C 2.378 178.697 176.300 0.031 0.000 1.137 141 R CA 1.935 58.050 56.100 0.025 0.000 0.945 141 R CB -0.755 29.557 30.300 0.020 0.000 0.845 141 R HN 0.546 nan 8.270 nan 0.000 0.430 142 A N 0.877 123.712 122.820 0.026 0.000 1.908 142 A HA -0.265 4.055 4.320 0.000 0.000 0.218 142 A C 2.121 179.724 177.584 0.031 0.000 1.181 142 A CA 1.741 53.793 52.037 0.025 0.000 0.627 142 A CB -0.679 18.333 19.000 0.020 0.000 0.818 142 A HN 0.615 nan 8.150 nan 0.000 0.445 143 Q N -0.585 119.235 119.800 0.034 0.000 2.124 143 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 143 Q C 1.993 178.033 176.000 0.067 0.000 0.977 143 Q CA 1.300 57.128 55.803 0.042 0.000 0.850 143 Q CB -0.223 28.537 28.738 0.036 0.000 0.901 143 Q HN 0.707 nan 8.270 nan 0.000 0.429 144 L N -0.586 120.682 121.223 0.075 0.000 1.976 144 L HA -0.216 4.124 4.340 0.000 0.000 0.209 144 L C 2.373 179.316 176.870 0.122 0.000 1.071 144 L CA 1.163 56.080 54.840 0.129 0.000 0.746 144 L CB -0.547 41.578 42.059 0.110 0.000 0.890 144 L HN 0.175 nan 8.230 nan 0.000 0.432 145 V N -0.073 119.881 119.914 0.066 0.000 2.324 145 V HA -0.356 3.764 4.120 0.000 0.000 0.250 145 V C 2.225 178.322 176.094 0.006 0.000 1.060 145 V CA 2.201 64.518 62.300 0.027 0.000 1.042 145 V CB -0.528 31.305 31.823 0.017 0.000 0.650 145 V HN 0.508 nan 8.190 nan 0.000 0.450 146 D N -1.018 119.394 120.400 0.020 0.000 2.178 146 D HA -0.132 4.508 4.640 0.000 0.000 0.202 146 D C 2.098 178.402 176.300 0.007 0.000 0.974 146 D CA 0.989 54.994 54.000 0.009 0.000 0.841 146 D CB -0.048 40.763 40.800 0.018 0.000 0.953 146 D HN 0.183 nan 8.370 nan 0.000 0.478 147 M N 0.089 119.717 119.600 0.047 0.000 2.200 147 M HA -0.061 4.419 4.480 0.000 0.000 0.265 147 M C 2.100 178.347 176.300 -0.089 0.000 1.066 147 M CA 0.965 56.316 55.300 0.084 0.000 1.127 147 M CB -0.616 32.147 32.600 0.272 0.000 1.379 147 M HN 0.002 nan 8.290 nan 0.000 0.420 148 K N -0.001 120.270 120.400 -0.216 0.000 2.026 148 K HA -0.139 4.181 4.320 0.000 0.000 0.208 148 K C 2.095 178.524 176.600 -0.285 0.000 1.048 148 K CA 1.345 57.322 56.287 -0.516 0.000 0.929 148 K CB 0.079 32.380 32.500 -0.332 0.000 0.713 148 K HN 0.192 nan 8.250 nan 0.000 0.439 149 R N 0.248 120.660 120.500 -0.147 0.000 2.081 149 R HA -0.147 4.193 4.340 0.000 0.000 0.235 149 R C 2.343 178.594 176.300 -0.083 0.000 1.131 149 R CA 1.266 57.309 56.100 -0.096 0.000 0.960 149 R CB -0.374 29.893 30.300 -0.055 0.000 0.856 149 R HN 0.170 nan 8.270 nan 0.000 0.436 150 L N 1.303 122.484 121.223 -0.069 0.000 2.027 150 L HA -0.147 4.193 4.340 0.000 0.000 0.206 150 L C 2.168 179.006 176.870 -0.052 0.000 1.074 150 L CA 1.899 56.715 54.840 -0.041 0.000 0.745 150 L CB -0.530 41.522 42.059 -0.012 0.000 0.898 150 L HN 0.045 nan 8.230 nan 0.000 0.433 151 E N -0.816 119.329 120.200 -0.092 0.000 2.070 151 E HA -0.207 4.143 4.350 0.000 0.000 0.197 151 E C 2.050 178.600 176.600 -0.083 0.000 1.004 151 E CA 2.073 58.419 56.400 -0.089 0.000 0.805 151 E CB -0.364 29.209 29.700 -0.211 0.000 0.744 151 E HN 0.344 nan 8.360 nan 0.000 0.451 152 V N 0.652 120.499 119.914 -0.112 0.000 2.358 152 V HA -0.214 3.906 4.120 0.000 0.000 0.246 152 V C 2.063 178.128 176.094 -0.049 0.000 1.047 152 V CA 2.079 64.332 62.300 -0.079 0.000 1.035 152 V CB -0.670 31.100 31.823 -0.088 0.000 0.658 152 V HN 0.367 nan 8.190 nan 0.000 0.452 153 D N 0.165 120.538 120.400 -0.045 0.000 2.104 153 D HA -0.171 4.469 4.640 0.000 0.000 0.194 153 D C 1.938 178.226 176.300 -0.020 0.000 0.994 153 D CA 1.523 55.506 54.000 -0.029 0.000 0.830 153 D CB -0.174 40.611 40.800 -0.025 0.000 0.959 153 D HN 0.438 nan 8.370 nan 0.000 0.452 154 I N 0.026 120.585 120.570 -0.018 0.000 2.361 154 I HA -0.183 3.987 4.170 0.000 0.000 0.251 154 I C 1.864 177.976 176.117 -0.008 0.000 1.133 154 I CA 1.093 62.388 61.300 -0.009 0.000 1.413 154 I CB -0.238 37.760 38.000 -0.003 0.000 1.073 154 I HN 0.074 nan 8.210 nan 0.000 0.424 155 D N 1.280 121.672 120.400 -0.013 0.000 2.144 155 D HA -0.141 4.499 4.640 0.000 0.000 0.200 155 D C 2.158 178.452 176.300 -0.010 0.000 0.978 155 D CA 1.292 55.285 54.000 -0.010 0.000 0.833 155 D CB 0.079 40.870 40.800 -0.015 0.000 0.961 155 D HN 0.274 nan 8.370 nan 0.000 0.470 156 I N 0.081 120.643 120.570 -0.013 0.000 2.233 156 I HA -0.172 3.998 4.170 0.000 0.000 0.243 156 I C 2.270 178.383 176.117 -0.008 0.000 1.093 156 I CA 0.669 61.962 61.300 -0.011 0.000 1.380 156 I CB -0.166 37.826 38.000 -0.014 0.000 1.067 156 I HN -0.025 nan 8.210 nan 0.000 0.413 157 K N 0.959 121.354 120.400 -0.008 0.000 2.057 157 K HA -0.106 4.214 4.320 0.000 0.000 0.207 157 K C 2.034 178.632 176.600 -0.003 0.000 1.049 157 K CA 1.467 57.751 56.287 -0.005 0.000 0.931 157 K CB -0.463 32.034 32.500 -0.005 0.000 0.714 157 K HN 0.372 nan 8.250 nan 0.000 0.440 158 I N 0.610 121.178 120.570 -0.003 0.000 2.286 158 I HA -0.232 3.938 4.170 0.000 0.000 0.248 158 I C 2.736 178.852 176.117 -0.001 0.000 1.115 158 I CA 0.939 62.238 61.300 -0.001 0.000 1.392 158 I CB -0.190 37.810 38.000 0.000 0.000 1.065 158 I HN 0.163 nan 8.210 nan 0.000 0.418 159 R N 0.518 121.016 120.500 -0.002 0.000 2.148 159 R HA -0.100 4.240 4.340 0.000 0.000 0.227 159 R C 2.305 178.603 176.300 -0.002 0.000 1.103 159 R CA 1.226 57.325 56.100 -0.002 0.000 0.983 159 R CB 0.032 30.330 30.300 -0.003 0.000 0.874 159 R HN 0.208 nan 8.270 nan 0.000 0.451 160 S N -0.382 115.317 115.700 -0.003 0.000 2.442 160 S HA -0.139 4.331 4.470 0.000 0.000 0.236 160 S C 1.747 176.346 174.600 -0.002 0.000 1.007 160 S CA 1.001 59.199 58.200 -0.003 0.000 0.965 160 S CB -0.125 63.073 63.200 -0.003 0.000 0.773 160 S HN 0.490 nan 8.310 nan 0.000 0.504 161 C N 0.929 120.228 119.300 -0.001 0.000 2.514 161 C HA 0.189 4.649 4.460 0.000 0.000 0.271 161 C C 2.524 177.514 174.990 -0.000 0.000 1.399 161 C CA -0.266 58.751 59.018 -0.001 0.000 1.765 161 C CB -1.159 26.581 27.740 -0.000 0.000 1.893 161 C HN 0.558 nan 8.230 nan 0.000 0.531 162 R N 1.273 121.773 120.500 -0.000 0.000 2.139 162 R HA -0.126 4.214 4.340 0.000 0.000 0.243 162 R C 1.978 178.278 176.300 -0.000 0.000 1.145 162 R CA 1.754 57.854 56.100 -0.000 0.000 0.976 162 R CB -0.396 29.904 30.300 -0.000 0.000 0.866 162 R HN 0.572 nan 8.270 nan 0.000 0.449 163 G N -1.862 106.938 108.800 -0.001 0.000 3.141 163 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 163 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 163 G C 0.812 175.711 174.900 -0.001 0.000 1.170 163 G CA 0.309 45.409 45.100 -0.001 0.000 0.769 163 G HN 0.330 nan 8.290 nan 0.000 0.546 164 S N -1.543 114.157 115.700 -0.000 0.000 3.056 164 S HA 0.142 4.612 4.470 0.000 0.000 0.255 164 S C 1.015 175.615 174.600 -0.000 0.000 1.079 164 S CA 0.104 58.304 58.200 -0.000 0.000 0.810 164 S CB 0.047 63.246 63.200 -0.000 0.000 0.810 164 S HN 0.252 nan 8.310 nan 0.000 0.477 165 C N 2.806 122.106 119.300 0.000 0.000 2.403 165 C HA 0.550 5.010 4.460 0.000 0.000 0.361 165 C C 2.421 177.411 174.990 0.000 0.000 1.274 165 C CA 0.110 59.129 59.018 0.000 0.000 2.433 165 C CB 0.994 28.734 27.740 0.001 0.000 2.323 165 C HN 0.737 nan 8.230 nan 0.000 0.614 166 S N 0.750 116.450 115.700 0.001 0.000 2.400 166 S HA -0.138 4.332 4.470 0.000 0.000 0.232 166 S C 0.515 175.116 174.600 0.001 0.000 1.025 166 S CA 0.988 59.188 58.200 0.001 0.000 0.993 166 S CB -0.260 62.940 63.200 0.001 0.000 0.808 166 S HN 0.902 nan 8.310 nan 0.000 0.478 167 R N -0.618 119.882 120.500 0.001 0.000 2.716 167 R HA 0.776 5.116 4.340 0.000 0.000 0.271 167 R C -1.689 174.612 176.300 0.001 0.000 1.028 167 R CA -0.720 55.380 56.100 0.001 0.000 0.883 167 R CB 1.096 31.397 30.300 0.001 0.000 1.250 167 R HN 0.153 nan 8.270 nan 0.000 0.465 168 A N 1.464 124.285 122.820 0.001 0.000 2.374 168 A HA 0.599 4.919 4.320 0.000 0.000 0.317 168 A C -1.104 176.481 177.584 0.002 0.000 1.094 168 A CA -0.860 51.178 52.037 0.001 0.000 0.765 168 A CB 1.536 20.537 19.000 0.001 0.000 1.268 168 A HN 0.619 nan 8.150 nan 0.000 0.438 169 L N 2.026 123.251 121.223 0.003 0.000 2.410 169 L HA 0.514 4.854 4.340 0.000 0.000 0.273 169 L C 0.695 177.567 176.870 0.004 0.000 1.144 169 L CA 0.474 55.316 54.840 0.004 0.000 0.863 169 L CB 0.688 42.749 42.059 0.004 0.000 1.140 169 L HN 0.814 nan 8.230 nan 0.000 0.463 170 A N 7.115 129.937 122.820 0.004 0.000 2.366 170 A HA 0.698 5.018 4.320 0.000 0.000 0.272 170 A C -0.239 177.349 177.584 0.006 0.000 1.135 170 A CA -0.388 51.652 52.037 0.005 0.000 0.804 170 A CB 0.069 19.072 19.000 0.004 0.000 1.064 170 A HN 0.827 nan 8.150 nan 0.000 0.499 171 R N 1.395 121.899 120.500 0.007 0.000 2.594 171 R HA 0.580 4.920 4.340 0.000 0.000 0.265 171 R C -1.793 174.514 176.300 0.011 0.000 1.070 171 R CA -0.762 55.344 56.100 0.010 0.000 0.909 171 R CB 1.149 31.456 30.300 0.011 0.000 1.243 171 R HN 0.402 nan 8.270 nan 0.000 0.455 172 E N 1.952 122.160 120.200 0.014 0.000 2.101 172 E HA 0.243 4.593 4.350 0.000 0.000 0.260 172 E C -0.627 175.988 176.600 0.024 0.000 0.897 172 E CA -0.677 55.733 56.400 0.016 0.000 0.744 172 E CB 1.852 31.561 29.700 0.015 0.000 1.140 172 E HN 0.439 nan 8.360 nan 0.000 0.419 173 V N 3.118 123.046 119.914 0.023 0.000 2.763 173 V HA -0.009 4.111 4.120 0.000 0.000 0.306 173 V C 0.320 176.444 176.094 0.050 0.000 1.059 173 V CA 0.309 62.629 62.300 0.034 0.000 1.138 173 V CB 0.878 32.707 31.823 0.010 0.000 0.940 173 V HN 0.630 nan 8.190 nan 0.000 0.489 174 D N 3.696 124.151 120.400 0.092 0.000 2.485 174 D HA 0.297 4.937 4.640 0.000 0.000 0.256 174 D C 0.789 177.195 176.300 0.177 0.000 1.141 174 D CA -0.212 53.851 54.000 0.105 0.000 0.942 174 D CB 0.676 41.529 40.800 0.088 0.000 1.003 174 D HN 0.423 nan 8.370 nan 0.000 0.507 175 L N 2.146 123.439 121.223 0.117 0.000 2.056 175 L HA -0.142 4.198 4.340 0.000 0.000 0.207 175 L C 2.297 179.263 176.870 0.159 0.000 1.078 175 L CA 0.803 55.720 54.840 0.129 0.000 0.749 175 L CB -0.307 41.775 42.059 0.037 0.000 0.901 175 L HN 0.250 nan 8.230 nan 0.000 0.433 176 K N 0.716 121.174 120.400 0.096 0.000 2.127 176 K HA -0.292 4.028 4.320 0.000 0.000 0.208 176 K C 1.752 178.394 176.600 0.070 0.000 1.047 176 K CA 2.062 58.390 56.287 0.069 0.000 0.927 176 K CB -0.583 31.942 32.500 0.042 0.000 0.716 176 K HN 0.271 nan 8.250 nan 0.000 0.450 177 D N -0.860 119.584 120.400 0.073 0.000 2.084 177 D HA -0.189 4.451 4.640 0.000 0.000 0.194 177 D C 1.789 178.071 176.300 -0.029 0.000 0.990 177 D CA 1.412 55.407 54.000 -0.008 0.000 0.826 177 D CB -0.232 40.525 40.800 -0.072 0.000 0.971 177 D HN 0.356 nan 8.370 nan 0.000 0.453 178 Y N 1.610 121.910 120.300 -0.001 0.000 2.128 178 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 178 Y C 2.647 178.547 175.900 -0.001 0.000 1.154 178 Y CA 1.254 59.354 58.100 -0.001 0.000 1.149 178 Y CB -0.370 38.090 38.460 -0.000 0.000 0.976 178 Y HN 0.009 nan 8.280 nan 0.000 0.505 179 E N 0.429 120.728 120.200 0.166 0.000 2.065 179 E HA -0.244 4.106 4.350 0.000 0.000 0.201 179 E C 1.669 178.301 176.600 0.052 0.000 1.016 179 E CA 1.800 58.253 56.400 0.088 0.000 0.818 179 E CB -0.521 29.218 29.700 0.065 0.000 0.749 179 E HN 0.543 nan 8.360 nan 0.000 0.453 180 D N 0.810 121.230 120.400 0.033 0.000 2.078 180 D HA -0.142 4.498 4.640 0.000 0.000 0.193 180 D C 2.139 178.441 176.300 0.003 0.000 0.990 180 D CA 1.078 55.084 54.000 0.011 0.000 0.827 180 D CB -0.501 40.298 40.800 -0.002 0.000 0.975 180 D HN 0.250 nan 8.370 nan 0.000 0.451 181 Q N 0.090 119.883 119.800 -0.011 0.000 2.135 181 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 181 Q C 2.212 178.216 176.000 0.006 0.000 0.981 181 Q CA 1.200 56.992 55.803 -0.020 0.000 0.856 181 Q CB -0.115 28.588 28.738 -0.058 0.000 0.902 181 Q HN 0.383 nan 8.270 nan 0.000 0.425 182 Q N 0.747 120.566 119.800 0.032 0.000 2.079 182 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 182 Q C 1.689 177.704 176.000 0.026 0.000 0.974 182 Q CA 1.223 57.051 55.803 0.043 0.000 0.840 182 Q CB 0.220 28.999 28.738 0.068 0.000 0.898 182 Q HN 0.218 nan 8.270 nan 0.000 0.430 183 K N -0.065 120.348 120.400 0.022 0.000 2.097 183 K HA -0.197 4.123 4.320 0.000 0.000 0.205 183 K C 2.143 178.748 176.600 0.008 0.000 1.050 183 K CA 1.351 57.647 56.287 0.015 0.000 0.938 183 K CB -0.081 32.427 32.500 0.013 0.000 0.718 183 K HN 0.265 nan 8.250 nan 0.000 0.442 184 Q N 1.050 120.853 119.800 0.005 0.000 1.993 184 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 184 Q C 2.161 178.161 176.000 -0.000 0.000 0.984 184 Q CA 1.238 57.040 55.803 -0.001 0.000 0.837 184 Q CB -0.106 28.628 28.738 -0.007 0.000 0.902 184 Q HN 0.179 nan 8.270 nan 0.000 0.423 185 L N 1.420 122.644 121.223 0.001 0.000 2.189 185 L HA -0.179 4.161 4.340 0.000 0.000 0.214 185 L C 1.412 178.284 176.870 0.004 0.000 1.097 185 L CA 1.860 56.701 54.840 0.001 0.000 0.764 185 L CB -0.302 41.760 42.059 0.005 0.000 0.900 185 L HN 0.281 nan 8.230 nan 0.000 0.436 186 E N -1.305 118.899 120.200 0.007 0.000 2.516 186 E HA -0.143 4.207 4.350 0.000 0.000 0.199 186 E C 1.737 178.339 176.600 0.004 0.000 1.069 186 E CA 0.143 56.547 56.400 0.007 0.000 0.876 186 E CB 0.066 29.771 29.700 0.009 0.000 0.843 186 E HN 0.613 nan 8.360 nan 0.000 0.530 187 Q N -0.102 119.700 119.800 0.002 0.000 2.134 187 Q HA -0.036 4.304 4.340 0.000 0.000 0.195 187 Q C 2.428 178.428 176.000 -0.000 0.000 0.958 187 Q CA 0.768 56.572 55.803 0.001 0.000 0.840 187 Q CB -0.102 28.636 28.738 -0.001 0.000 0.918 187 Q HN 0.206 nan 8.270 nan 0.000 0.467 188 V N 1.648 121.561 119.914 -0.001 0.000 2.358 188 V HA -0.198 3.922 4.120 0.000 0.000 0.246 188 V C 2.256 178.349 176.094 -0.001 0.000 1.047 188 V CA 1.329 63.627 62.300 -0.003 0.000 1.035 188 V CB -0.575 31.244 31.823 -0.006 0.000 0.658 188 V HN 0.278 nan 8.190 nan 0.000 0.452 189 I N 0.733 121.304 120.570 0.001 0.000 3.010 189 I HA -0.167 4.003 4.170 0.000 0.000 0.271 189 I C 2.277 178.396 176.117 0.004 0.000 1.293 189 I CA 1.003 62.305 61.300 0.004 0.000 1.452 189 I CB -0.494 37.510 38.000 0.006 0.000 1.082 189 I HN 0.292 nan 8.210 nan 0.000 0.484 190 A N 0.206 123.028 122.820 0.003 0.000 2.081 190 A HA -0.002 4.318 4.320 0.000 0.000 0.214 190 A C 2.133 179.719 177.584 0.002 0.000 1.158 190 A CA 0.433 52.471 52.037 0.003 0.000 0.724 190 A CB 0.033 19.035 19.000 0.002 0.000 0.826 190 A HN 0.098 nan 8.150 nan 0.000 0.463 191 K N 1.158 121.559 120.400 0.001 0.000 1.996 191 K HA 0.036 4.356 4.320 0.000 0.000 0.216 191 K C 0.006 176.608 176.600 0.002 0.000 1.022 191 K CA 0.661 56.949 56.287 0.001 0.000 1.007 191 K CB -0.778 31.721 32.500 -0.000 0.000 0.946 191 K HN 0.382 nan 8.250 nan 0.000 0.447 192 D N 0.000 120.402 120.400 0.003 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.002 54.000 0.004 0.000 0.868 192 D CB 0.000 40.803 40.800 0.005 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683