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 2hpc_1_G DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.118 176.117 0.001 0.000 0.000 119 I CA 0.000 61.301 61.300 0.001 0.000 0.000 119 I CB 0.000 38.001 38.000 0.001 0.000 0.000 120 E N 0.722 120.923 120.200 0.002 0.000 3.459 120 E HA 0.134 4.484 4.350 -0.000 0.000 0.235 120 E C -0.284 176.317 176.600 0.002 0.000 1.213 120 E CA 1.063 57.464 56.400 0.002 0.000 1.399 120 E CB 0.340 30.041 29.700 0.002 0.000 2.801 120 E HN 0.081 nan 8.360 nan 0.000 0.781 121 V N 2.880 122.795 119.914 0.003 0.000 3.014 121 V HA -0.067 4.053 4.120 -0.000 0.000 0.287 121 V C 0.935 177.031 176.094 0.004 0.000 1.114 121 V CA 0.781 63.083 62.300 0.003 0.000 1.259 121 V CB -0.377 31.449 31.823 0.004 0.000 0.794 121 V HN 0.478 nan 8.190 nan 0.000 0.438 122 L N 2.827 124.052 121.223 0.003 0.000 1.589 122 L HA 0.141 4.481 4.340 -0.000 0.000 0.161 122 L C 2.121 178.992 176.870 0.003 0.000 1.300 122 L CA 0.827 55.669 54.840 0.003 0.000 1.196 122 L CB -0.615 41.446 42.059 0.002 0.000 2.497 122 L HN 0.621 nan 8.230 nan 0.000 0.492 123 K N 0.888 121.289 120.400 0.002 0.000 2.173 123 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 123 K C 1.749 178.349 176.600 0.001 0.000 1.046 123 K CA 1.223 57.511 56.287 0.000 0.000 0.929 123 K CB 0.018 32.517 32.500 -0.001 0.000 0.720 123 K HN 0.229 nan 8.250 nan 0.000 0.453 124 R N 1.478 121.980 120.500 0.003 0.000 2.340 124 R HA -0.068 4.272 4.340 -0.000 0.000 0.199 124 R C 0.977 177.282 176.300 0.009 0.000 0.998 124 R CA 1.232 57.336 56.100 0.006 0.000 0.874 124 R CB -0.624 29.681 30.300 0.009 0.000 0.721 124 R HN 0.058 nan 8.270 nan 0.000 0.473 125 K N 1.131 121.539 120.400 0.013 0.000 2.024 125 K HA -0.016 4.304 4.320 -0.000 0.000 0.210 125 K C -0.235 176.372 176.600 0.013 0.000 1.181 125 K CA 0.074 56.372 56.287 0.018 0.000 1.234 125 K CB -0.201 32.309 32.500 0.018 0.000 1.179 125 K HN 0.103 nan 8.250 nan 0.000 0.230 126 V N 0.160 120.079 119.914 0.008 0.000 5.811 126 V HA -0.113 4.007 4.120 -0.000 0.000 0.099 126 V C 1.424 177.515 176.094 -0.005 0.000 1.053 126 V CA -0.029 62.273 62.300 0.003 0.000 1.006 126 V CB -0.323 31.500 31.823 -0.000 0.000 1.481 126 V HN 0.551 nan 8.190 nan 0.000 0.656 127 I N 0.183 120.746 120.570 -0.012 0.000 2.623 127 I HA -0.160 4.010 4.170 -0.000 0.000 0.261 127 I C 2.085 178.177 176.117 -0.043 0.000 1.204 127 I CA 2.130 63.414 61.300 -0.026 0.000 1.444 127 I CB -0.323 37.662 38.000 -0.026 0.000 1.094 127 I HN 0.541 nan 8.210 nan 0.000 0.451 128 E N 2.516 122.702 120.200 -0.023 0.000 2.024 128 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 128 E C 0.915 177.522 176.600 0.011 0.000 0.974 128 E CA 0.762 57.152 56.400 -0.016 0.000 0.810 128 E CB 0.140 29.857 29.700 0.029 0.000 0.775 128 E HN 0.348 nan 8.360 nan 0.000 0.453 129 K N 1.329 121.747 120.400 0.031 0.000 3.000 129 K HA 0.104 4.424 4.320 -0.000 0.000 0.265 129 K C 0.312 176.924 176.600 0.021 0.000 1.260 129 K CA 0.044 56.356 56.287 0.043 0.000 1.209 129 K CB 0.513 33.034 32.500 0.034 0.000 1.484 129 K HN 0.077 nan 8.250 nan 0.000 0.283 130 V N -1.308 118.608 119.914 0.003 0.000 3.112 130 V HA -0.155 3.965 4.120 -0.000 0.000 0.233 130 V C 1.971 178.039 176.094 -0.044 0.000 1.716 130 V CA 0.198 62.492 62.300 -0.011 0.000 1.002 130 V CB 0.086 31.899 31.823 -0.016 0.000 0.998 130 V HN 0.434 nan 8.190 nan 0.000 0.423 131 Q N 0.641 120.379 119.800 -0.103 0.000 2.061 131 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 131 Q C 0.988 176.830 176.000 -0.263 0.000 0.984 131 Q CA 1.822 57.491 55.803 -0.224 0.000 0.846 131 Q CB -0.048 28.477 28.738 -0.355 0.000 0.902 131 Q HN 0.722 nan 8.270 nan 0.000 0.421 132 H N -0.509 118.561 119.070 0.001 0.000 2.713 132 H HA 0.197 4.753 4.556 -0.000 0.000 0.294 132 H C 0.023 175.352 175.328 0.001 0.000 1.366 132 H CA 0.151 56.200 56.048 0.001 0.000 1.139 132 H CB 0.429 30.192 29.762 0.001 0.000 1.487 132 H HN 0.297 nan 8.280 nan 0.000 0.504 133 I N -1.071 119.538 120.570 0.064 0.000 4.866 133 I HA -0.075 4.095 4.170 -0.000 0.000 0.325 133 I C 1.847 177.978 176.117 0.024 0.000 1.240 133 I CA 0.399 61.724 61.300 0.041 0.000 1.355 133 I CB 0.452 38.467 38.000 0.025 0.000 1.395 133 I HN 0.077 nan 8.210 nan 0.000 0.479 134 Q N 0.922 120.727 119.800 0.008 0.000 2.488 134 Q HA 0.009 4.349 4.340 -0.000 0.000 0.211 134 Q C 1.915 177.924 176.000 0.015 0.000 0.967 134 Q CA 0.662 56.466 55.803 0.002 0.000 0.926 134 Q CB 0.322 29.052 28.738 -0.015 0.000 0.992 134 Q HN 0.424 nan 8.270 nan 0.000 0.506 135 L N 0.821 122.065 121.223 0.035 0.000 1.971 135 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 135 L C 1.926 178.819 176.870 0.038 0.000 1.083 135 L CA 1.390 56.261 54.840 0.053 0.000 0.753 135 L CB -0.685 41.436 42.059 0.102 0.000 0.893 135 L HN 0.305 nan 8.230 nan 0.000 0.436 136 L N 0.706 121.952 121.223 0.038 0.000 2.137 136 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 136 L C 2.695 179.577 176.870 0.021 0.000 1.085 136 L CA 2.216 57.072 54.840 0.027 0.000 0.760 136 L CB -1.366 40.708 42.059 0.024 0.000 0.893 136 L HN 0.657 nan 8.230 nan 0.000 0.434 137 Q N -0.012 119.799 119.800 0.019 0.000 2.378 137 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 137 Q C 2.033 178.042 176.000 0.015 0.000 0.954 137 Q CA 1.132 56.944 55.803 0.014 0.000 0.901 137 Q CB -0.062 28.682 28.738 0.010 0.000 0.981 137 Q HN 0.397 nan 8.270 nan 0.000 0.483 138 K N -0.309 120.101 120.400 0.017 0.000 2.323 138 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 138 K C 1.173 177.784 176.600 0.018 0.000 1.043 138 K CA 0.468 56.765 56.287 0.016 0.000 0.997 138 K CB 0.319 32.829 32.500 0.017 0.000 0.807 138 K HN 0.147 nan 8.250 nan 0.000 0.497 139 N N 0.788 119.500 118.700 0.020 0.000 2.132 139 N HA -0.129 4.611 4.740 -0.000 0.000 0.187 139 N C 1.923 177.444 175.510 0.019 0.000 1.038 139 N CA 1.678 54.740 53.050 0.019 0.000 0.846 139 N CB -0.311 38.188 38.487 0.019 0.000 1.012 139 N HN 0.146 nan 8.380 nan 0.000 0.429 140 V N 0.226 120.151 119.914 0.019 0.000 2.332 140 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 140 V C 2.272 178.380 176.094 0.024 0.000 1.055 140 V CA 1.531 63.843 62.300 0.020 0.000 1.038 140 V CB -0.629 31.203 31.823 0.015 0.000 0.651 140 V HN 0.203 nan 8.190 nan 0.000 0.450 141 R N 1.130 121.643 120.500 0.022 0.000 2.226 141 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 141 R C 1.896 178.214 176.300 0.029 0.000 1.161 141 R CA 1.647 57.762 56.100 0.025 0.000 0.997 141 R CB -0.574 29.738 30.300 0.020 0.000 0.870 141 R HN 0.697 nan 8.270 nan 0.000 0.465 142 A N -0.630 122.206 122.820 0.026 0.000 2.307 142 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 142 A C 1.571 179.173 177.584 0.030 0.000 1.228 142 A CA -0.032 52.020 52.037 0.025 0.000 0.857 142 A CB 0.236 19.248 19.000 0.019 0.000 0.897 142 A HN 0.354 nan 8.150 nan 0.000 0.495 143 Q N -1.206 118.617 119.800 0.038 0.000 2.532 143 Q HA 0.236 4.576 4.340 -0.000 0.000 0.247 143 Q C 1.593 177.639 176.000 0.077 0.000 0.872 143 Q CA 0.143 55.974 55.803 0.047 0.000 0.963 143 Q CB 0.133 28.894 28.738 0.039 0.000 1.159 143 Q HN 0.600 nan 8.270 nan 0.000 0.598 144 L N 0.842 122.111 121.223 0.077 0.000 2.633 144 L HA -0.022 4.318 4.340 -0.000 0.000 0.235 144 L C 0.877 177.837 176.870 0.149 0.000 1.163 144 L CA 0.488 55.401 54.840 0.120 0.000 0.859 144 L CB 0.273 42.375 42.059 0.072 0.000 0.973 144 L HN 0.055 nan 8.230 nan 0.000 0.451 145 V N -1.495 118.473 119.914 0.090 0.000 3.359 145 V HA -0.001 4.119 4.120 -0.000 0.000 0.245 145 V C 1.762 177.871 176.094 0.026 0.000 1.247 145 V CA 0.832 63.164 62.300 0.054 0.000 1.145 145 V CB 0.583 32.427 31.823 0.034 0.000 0.906 145 V HN 0.389 nan 8.190 nan 0.000 0.464 146 D N 0.639 121.060 120.400 0.035 0.000 2.183 146 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 146 D C 1.682 177.989 176.300 0.012 0.000 0.969 146 D CA 1.265 55.276 54.000 0.018 0.000 0.842 146 D CB 0.074 40.889 40.800 0.025 0.000 0.957 146 D HN 0.245 nan 8.370 nan 0.000 0.484 147 M N -0.116 119.515 119.600 0.053 0.000 2.453 147 M HA 0.169 4.649 4.480 -0.000 0.000 0.239 147 M C 1.397 177.607 176.300 -0.150 0.000 1.151 147 M CA 0.213 55.546 55.300 0.056 0.000 0.989 147 M CB 0.064 32.792 32.600 0.214 0.000 1.548 147 M HN -0.025 nan 8.290 nan 0.000 0.479 148 K N 0.146 120.436 120.400 -0.182 0.000 2.358 148 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 148 K C 1.590 178.036 176.600 -0.256 0.000 1.030 148 K CA 0.199 56.243 56.287 -0.404 0.000 1.097 148 K CB 0.760 33.171 32.500 -0.149 0.000 0.862 148 K HN 0.189 nan 8.250 nan 0.000 0.534 149 R N -0.781 119.626 120.500 -0.155 0.000 2.383 149 R HA 0.109 4.449 4.340 -0.000 0.000 0.205 149 R C 1.666 177.913 176.300 -0.088 0.000 0.875 149 R CA -0.044 55.995 56.100 -0.103 0.000 1.039 149 R CB 0.058 30.323 30.300 -0.058 0.000 1.267 149 R HN 0.009 nan 8.270 nan 0.000 0.635 150 L N 2.083 123.260 121.223 -0.076 0.000 2.141 150 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 150 L C 2.071 178.900 176.870 -0.067 0.000 1.094 150 L CA 1.949 56.760 54.840 -0.048 0.000 0.763 150 L CB -0.396 41.651 42.059 -0.019 0.000 0.908 150 L HN 0.056 nan 8.230 nan 0.000 0.437 151 E N -0.115 120.008 120.200 -0.129 0.000 1.997 151 E HA -0.201 4.149 4.350 -0.000 0.000 0.201 151 E C 1.949 178.482 176.600 -0.113 0.000 1.011 151 E CA 2.634 58.943 56.400 -0.152 0.000 0.847 151 E CB -0.863 28.615 29.700 -0.369 0.000 0.787 151 E HN 0.213 nan 8.360 nan 0.000 0.472 152 V N 1.219 121.049 119.914 -0.141 0.000 2.636 152 V HA -0.259 3.861 4.120 -0.000 0.000 0.258 152 V C 2.141 178.199 176.094 -0.061 0.000 1.092 152 V CA 2.197 64.441 62.300 -0.094 0.000 1.110 152 V CB -1.019 30.745 31.823 -0.098 0.000 0.685 152 V HN 0.419 nan 8.190 nan 0.000 0.481 153 D N 0.044 120.410 120.400 -0.056 0.000 2.120 153 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 153 D C 1.984 178.267 176.300 -0.028 0.000 0.972 153 D CA 1.175 55.153 54.000 -0.037 0.000 0.837 153 D CB -0.072 40.709 40.800 -0.032 0.000 0.989 153 D HN 0.404 nan 8.370 nan 0.000 0.469 154 I N 0.461 121.014 120.570 -0.029 0.000 2.163 154 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 154 I C 2.058 178.165 176.117 -0.017 0.000 1.081 154 I CA 1.578 62.867 61.300 -0.018 0.000 1.353 154 I CB -0.476 37.516 38.000 -0.013 0.000 1.054 154 I HN 0.136 nan 8.210 nan 0.000 0.407 155 D N 1.242 121.628 120.400 -0.023 0.000 2.190 155 D HA -0.259 4.381 4.640 -0.000 0.000 0.200 155 D C 2.084 178.374 176.300 -0.017 0.000 0.992 155 D CA 1.591 55.580 54.000 -0.019 0.000 0.854 155 D CB -0.118 40.666 40.800 -0.028 0.000 0.936 155 D HN 0.418 nan 8.370 nan 0.000 0.462 156 I N -0.843 119.715 120.570 -0.020 0.000 2.585 156 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 156 I C 2.028 178.138 176.117 -0.013 0.000 1.129 156 I CA 0.441 61.731 61.300 -0.017 0.000 1.455 156 I CB 0.042 38.030 38.000 -0.020 0.000 1.111 156 I HN -0.051 nan 8.210 nan 0.000 0.433 157 K N 0.147 120.539 120.400 -0.013 0.000 2.288 157 K HA -0.101 4.219 4.320 -0.000 0.000 0.201 157 K C 1.865 178.461 176.600 -0.007 0.000 1.048 157 K CA 0.822 57.103 56.287 -0.010 0.000 0.956 157 K CB 0.132 32.626 32.500 -0.010 0.000 0.746 157 K HN 0.178 nan 8.250 nan 0.000 0.461 158 I N 1.534 122.100 120.570 -0.007 0.000 2.252 158 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 158 I C 1.956 178.071 176.117 -0.004 0.000 1.102 158 I CA 1.334 62.631 61.300 -0.004 0.000 1.385 158 I CB -0.040 37.958 38.000 -0.003 0.000 1.064 158 I HN -0.001 nan 8.210 nan 0.000 0.414 159 R N -0.854 119.643 120.500 -0.005 0.000 2.148 159 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 159 R C 1.987 178.285 176.300 -0.004 0.000 1.103 159 R CA 1.052 57.150 56.100 -0.004 0.000 0.983 159 R CB -0.447 29.850 30.300 -0.005 0.000 0.874 159 R HN 0.224 nan 8.270 nan 0.000 0.451 160 S N -0.539 115.158 115.700 -0.005 0.000 2.889 160 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 160 S C 0.834 175.432 174.600 -0.003 0.000 0.978 160 S CA 0.189 58.387 58.200 -0.004 0.000 1.010 160 S CB -0.305 62.891 63.200 -0.005 0.000 0.799 160 S HN 0.407 nan 8.310 nan 0.000 0.534 161 C N -0.413 118.885 119.300 -0.003 0.000 3.836 161 C HA 0.341 4.801 4.460 -0.000 0.000 0.470 161 C C 1.551 176.540 174.990 -0.001 0.000 1.496 161 C CA -0.600 58.417 59.018 -0.002 0.000 2.135 161 C CB -0.372 27.367 27.740 -0.002 0.000 3.162 161 C HN 0.500 nan 8.230 nan 0.000 0.666 162 R N 1.892 122.391 120.500 -0.001 0.000 2.808 162 R HA 0.123 4.463 4.340 -0.000 0.000 0.215 162 R C 0.926 177.226 176.300 -0.001 0.000 1.569 162 R CA 0.720 56.819 56.100 -0.001 0.000 1.396 162 R CB -0.725 29.574 30.300 -0.001 0.000 1.048 162 R HN 0.619 nan 8.270 nan 0.000 0.501 163 G N -0.585 108.214 108.800 -0.001 0.000 5.482 163 G HA2 0.098 4.058 3.960 -0.000 0.000 0.208 163 G HA3 0.098 4.058 3.960 -0.000 0.000 0.208 163 G C 0.150 175.050 174.900 -0.001 0.000 0.756 163 G CA -0.142 44.957 45.100 -0.001 0.000 0.682 163 G HN 0.220 nan 8.290 nan 0.000 0.405 164 S N -2.346 113.353 115.700 -0.001 0.000 3.446 164 S HA 0.045 4.515 4.470 -0.000 0.000 0.129 164 S C 0.057 174.657 174.600 -0.001 0.000 0.819 164 S CA -0.229 57.971 58.200 -0.001 0.000 1.474 164 S CB -0.490 62.709 63.200 -0.001 0.000 1.037 164 S HN 0.413 nan 8.310 nan 0.000 0.680 165 C N 3.333 122.633 119.300 -0.001 0.000 2.455 165 C HA 0.847 5.307 4.460 -0.000 0.000 0.320 165 C C 1.948 176.938 174.990 -0.000 0.000 1.226 165 C CA 0.051 59.069 59.018 -0.000 0.000 1.569 165 C CB 1.382 29.121 27.740 -0.000 0.000 2.200 165 C HN 0.680 nan 8.230 nan 0.000 0.491 166 S N 3.974 119.674 115.700 0.000 0.000 2.383 166 S HA -0.137 4.333 4.470 -0.000 0.000 0.208 166 S C 0.718 175.318 174.600 0.000 0.000 1.312 166 S CA 0.806 59.006 58.200 0.000 0.000 2.096 166 S CB -0.439 62.761 63.200 0.000 0.000 0.747 166 S HN 0.889 nan 8.310 nan 0.000 0.362 167 R N 1.999 122.499 120.500 0.001 0.000 2.649 167 R HA 0.724 5.064 4.340 -0.000 0.000 0.270 167 R C -0.457 175.844 176.300 0.001 0.000 1.105 167 R CA 0.015 56.116 56.100 0.001 0.000 1.193 167 R CB -0.056 30.245 30.300 0.001 0.000 1.120 167 R HN 0.754 nan 8.270 nan 0.000 0.561 168 A N 1.828 124.649 122.820 0.001 0.000 2.454 168 A HA 0.541 4.861 4.320 -0.000 0.000 0.302 168 A C -1.269 176.316 177.584 0.002 0.000 1.079 168 A CA -1.051 50.987 52.037 0.001 0.000 0.731 168 A CB 1.493 20.493 19.000 0.001 0.000 1.299 168 A HN 0.674 nan 8.150 nan 0.000 0.413 169 L N 1.058 122.283 121.223 0.002 0.000 2.421 169 L HA 0.702 5.042 4.340 -0.000 0.000 0.263 169 L C 0.399 177.270 176.870 0.003 0.000 1.122 169 L CA -0.127 54.715 54.840 0.003 0.000 0.804 169 L CB 1.642 43.704 42.059 0.004 0.000 1.150 169 L HN 0.887 nan 8.230 nan 0.000 0.457 170 A N 4.862 127.684 122.820 0.004 0.000 3.173 170 A HA 0.348 4.668 4.320 -0.000 0.000 0.304 170 A C 0.439 178.026 177.584 0.006 0.000 1.318 170 A CA -0.732 51.308 52.037 0.004 0.000 1.069 170 A CB -0.295 18.708 19.000 0.004 0.000 1.147 170 A HN 0.811 nan 8.150 nan 0.000 0.547 171 R N 0.190 120.694 120.500 0.006 0.000 2.747 171 R HA 0.620 4.960 4.340 -0.000 0.000 0.278 171 R C -0.069 176.237 176.300 0.010 0.000 1.153 171 R CA -0.302 55.803 56.100 0.009 0.000 1.206 171 R CB 0.500 30.805 30.300 0.009 0.000 1.161 171 R HN 0.419 nan 8.270 nan 0.000 0.589 172 E N -0.464 119.745 120.200 0.015 0.000 2.407 172 E HA 0.393 4.743 4.350 -0.000 0.000 0.279 172 E C -1.971 174.646 176.600 0.028 0.000 1.012 172 E CA -1.091 55.320 56.400 0.018 0.000 0.800 172 E CB 2.489 32.200 29.700 0.019 0.000 1.276 172 E HN 0.537 nan 8.360 nan 0.000 0.452 173 V N 0.200 120.133 119.914 0.031 0.000 2.668 173 V HA 0.508 4.628 4.120 -0.000 0.000 0.304 173 V C -0.928 175.210 176.094 0.074 0.000 1.071 173 V CA -0.958 61.374 62.300 0.053 0.000 0.894 173 V CB 1.749 33.582 31.823 0.016 0.000 1.008 173 V HN 0.720 nan 8.190 nan 0.000 0.425 174 D N 4.147 124.623 120.400 0.127 0.000 2.338 174 D HA 0.261 4.901 4.640 -0.000 0.000 0.255 174 D C 0.525 176.945 176.300 0.200 0.000 1.237 174 D CA -0.101 53.977 54.000 0.130 0.000 0.883 174 D CB 1.714 42.575 40.800 0.101 0.000 1.087 174 D HN 0.555 nan 8.370 nan 0.000 0.485 175 L N 3.856 125.151 121.223 0.119 0.000 2.513 175 L HA 0.050 4.390 4.340 -0.000 0.000 0.222 175 L C 1.993 178.927 176.870 0.106 0.000 1.096 175 L CA 0.547 55.456 54.840 0.114 0.000 0.857 175 L CB -0.233 41.853 42.059 0.045 0.000 1.026 175 L HN 0.440 nan 8.230 nan 0.000 0.469 176 K N -0.082 120.364 120.400 0.077 0.000 2.418 176 K HA -0.137 4.183 4.320 -0.000 0.000 0.195 176 K C 1.271 177.899 176.600 0.047 0.000 1.035 176 K CA 0.900 57.218 56.287 0.052 0.000 1.003 176 K CB 0.493 33.013 32.500 0.033 0.000 0.793 176 K HN 0.167 nan 8.250 nan 0.000 0.494 177 D N -0.649 119.787 120.400 0.061 0.000 2.290 177 D HA -0.093 4.547 4.640 -0.000 0.000 0.224 177 D C 1.585 177.883 176.300 -0.004 0.000 0.967 177 D CA 0.808 54.812 54.000 0.008 0.000 0.893 177 D CB -0.064 40.726 40.800 -0.018 0.000 1.037 177 D HN 0.099 nan 8.370 nan 0.000 0.477 178 Y N 0.780 121.080 120.300 0.001 0.000 2.128 178 Y HA -0.046 4.504 4.550 -0.000 0.000 0.284 178 Y C 1.475 177.376 175.900 0.001 0.000 1.154 178 Y CA 1.333 59.434 58.100 0.001 0.000 1.149 178 Y CB 0.066 38.527 38.460 0.001 0.000 0.976 178 Y HN 0.020 nan 8.280 nan 0.000 0.505 179 E N 0.446 120.745 120.200 0.165 0.000 2.452 179 E HA -0.012 4.338 4.350 -0.000 0.000 0.293 179 E C -0.209 176.422 176.600 0.052 0.000 1.535 179 E CA 0.238 56.693 56.400 0.092 0.000 1.816 179 E CB -0.204 29.538 29.700 0.071 0.000 1.494 179 E HN 0.500 nan 8.360 nan 0.000 0.464 180 D N -0.575 119.846 120.400 0.035 0.000 2.464 180 D HA -0.001 4.639 4.640 -0.000 0.000 0.272 180 D C 1.238 177.537 176.300 -0.001 0.000 1.224 180 D CA 0.187 54.193 54.000 0.011 0.000 1.118 180 D CB 0.314 41.114 40.800 0.000 0.000 1.710 180 D HN 0.119 nan 8.370 nan 0.000 0.479 181 Q N 0.797 120.586 119.800 -0.018 0.000 2.181 181 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 181 Q C 1.995 177.993 176.000 -0.004 0.000 0.980 181 Q CA 1.405 57.192 55.803 -0.027 0.000 0.862 181 Q CB 0.061 28.762 28.738 -0.061 0.000 0.905 181 Q HN 0.295 nan 8.270 nan 0.000 0.429 182 Q N 0.572 120.381 119.800 0.015 0.000 2.045 182 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 182 Q C 2.033 178.042 176.000 0.015 0.000 0.991 182 Q CA 1.240 57.058 55.803 0.025 0.000 0.851 182 Q CB 0.007 28.770 28.738 0.041 0.000 0.911 182 Q HN 0.028 nan 8.270 nan 0.000 0.418 183 K N 0.382 120.789 120.400 0.013 0.000 2.160 183 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 183 K C 1.947 178.550 176.600 0.004 0.000 1.047 183 K CA 2.153 58.445 56.287 0.009 0.000 0.930 183 K CB 0.008 32.513 32.500 0.008 0.000 0.720 183 K HN 0.434 nan 8.250 nan 0.000 0.450 184 Q N -0.482 119.319 119.800 0.001 0.000 2.134 184 Q HA -0.040 4.300 4.340 -0.000 0.000 0.195 184 Q C 1.927 177.926 176.000 -0.000 0.000 0.958 184 Q CA 0.751 56.553 55.803 -0.002 0.000 0.840 184 Q CB -0.812 27.922 28.738 -0.007 0.000 0.918 184 Q HN 0.083 nan 8.270 nan 0.000 0.467 185 L N 0.733 121.957 121.223 0.001 0.000 2.447 185 L HA -0.063 4.277 4.340 -0.000 0.000 0.225 185 L C 0.448 177.321 176.870 0.005 0.000 1.148 185 L CA 1.501 56.343 54.840 0.003 0.000 0.808 185 L CB -0.170 41.893 42.059 0.006 0.000 0.928 185 L HN 0.213 nan 8.230 nan 0.000 0.448 186 E N -1.239 118.965 120.200 0.006 0.000 2.511 186 E HA 0.171 4.521 4.350 -0.000 0.000 0.214 186 E C 0.801 177.403 176.600 0.004 0.000 1.062 186 E CA 0.117 56.520 56.400 0.006 0.000 1.213 186 E CB 0.302 30.007 29.700 0.008 0.000 1.214 186 E HN 0.530 nan 8.360 nan 0.000 0.441 187 Q N -1.581 118.221 119.800 0.002 0.000 2.506 187 Q HA 0.117 4.457 4.340 -0.000 0.000 0.239 187 Q C 1.360 177.359 176.000 -0.000 0.000 0.782 187 Q CA 0.266 56.069 55.803 0.001 0.000 0.972 187 Q CB 0.772 29.510 28.738 -0.000 0.000 1.304 187 Q HN 0.122 nan 8.270 nan 0.000 0.534 188 V N 1.238 121.151 119.914 -0.000 0.000 2.871 188 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 188 V C 1.534 177.628 176.094 -0.000 0.000 1.082 188 V CA 1.012 63.311 62.300 -0.001 0.000 1.105 188 V CB -0.069 31.753 31.823 -0.001 0.000 0.713 188 V HN 0.268 nan 8.190 nan 0.000 0.473 189 I N 1.179 121.750 120.570 0.001 0.000 3.784 189 I HA 0.449 4.619 4.170 -0.000 0.000 0.314 189 I C 0.633 176.750 176.117 0.000 0.000 1.401 189 I CA -0.015 61.286 61.300 0.001 0.000 1.254 189 I CB -0.621 37.381 38.000 0.004 0.000 1.165 189 I HN 0.136 nan 8.210 nan 0.000 0.420 190 A N 1.503 124.322 122.820 -0.001 0.000 2.872 190 A HA 0.643 4.963 4.320 -0.000 0.000 0.305 190 A C 0.335 177.917 177.584 -0.003 0.000 1.171 190 A CA -0.458 51.578 52.037 -0.002 0.000 0.782 190 A CB 0.400 19.399 19.000 -0.001 0.000 1.329 190 A HN 0.139 nan 8.150 nan 0.000 0.432 191 K N 0.898 121.295 120.400 -0.005 0.000 2.183 191 K HA 0.164 4.484 4.320 -0.000 0.000 0.145 191 K C -0.154 176.441 176.600 -0.008 0.000 2.020 191 K CA 1.062 57.346 56.287 -0.006 0.000 1.116 191 K CB 0.067 32.564 32.500 -0.005 0.000 2.056 191 K HN 0.875 nan 8.250 nan 0.000 0.480 192 D N 0.000 120.394 120.400 -0.010 0.000 0.000 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 192 D CA 0.000 53.992 54.000 -0.014 0.000 0.000 192 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000