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 3h32_1_A 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 0.002 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 2.124 122.325 120.200 0.002 0.000 2.358 120 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 120 E C 2.020 178.622 176.600 0.003 0.000 1.010 120 E CA 1.580 57.982 56.400 0.003 0.000 0.856 120 E CB 0.521 30.223 29.700 0.004 0.000 0.795 120 E HN 0.531 nan 8.360 nan 0.000 0.504 121 V N -1.196 118.719 119.914 0.002 0.000 2.453 121 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 121 V C 2.507 178.602 176.094 0.001 0.000 1.048 121 V CA 0.804 63.105 62.300 0.001 0.000 1.049 121 V CB -0.814 31.009 31.823 -0.000 0.000 0.672 121 V HN 0.066 nan 8.190 nan 0.000 0.457 122 L N 0.474 121.698 121.223 0.001 0.000 1.951 122 L HA -0.232 4.108 4.340 -0.000 0.000 0.222 122 L C 2.872 179.743 176.870 0.002 0.000 1.078 122 L CA 2.956 57.797 54.840 0.001 0.000 0.778 122 L CB -0.386 41.673 42.059 0.001 0.000 0.893 122 L HN 0.354 nan 8.230 nan 0.000 0.436 123 K N -1.930 118.472 120.400 0.002 0.000 2.350 123 K HA 0.118 4.438 4.320 -0.000 0.000 0.196 123 K C 2.093 178.695 176.600 0.004 0.000 1.084 123 K CA -0.022 56.267 56.287 0.003 0.000 0.967 123 K CB 0.055 32.557 32.500 0.003 0.000 0.950 123 K HN 0.014 nan 8.250 nan 0.000 0.512 124 R N 1.601 122.104 120.500 0.005 0.000 2.070 124 R HA -0.009 4.331 4.340 -0.000 0.000 0.233 124 R C 1.966 178.272 176.300 0.010 0.000 1.137 124 R CA 1.262 57.367 56.100 0.007 0.000 0.945 124 R CB -0.093 30.212 30.300 0.007 0.000 0.845 124 R HN -0.071 nan 8.270 nan 0.000 0.430 125 K N 0.558 120.962 120.400 0.008 0.000 2.218 125 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 125 K C 2.026 178.631 176.600 0.008 0.000 1.046 125 K CA 1.077 57.368 56.287 0.007 0.000 0.933 125 K CB -0.596 31.905 32.500 0.002 0.000 0.728 125 K HN 0.107 nan 8.250 nan 0.000 0.454 126 V N 1.598 121.516 119.914 0.007 0.000 2.214 126 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 126 V C 2.330 178.432 176.094 0.013 0.000 1.051 126 V CA 2.145 64.450 62.300 0.007 0.000 1.003 126 V CB -0.539 31.287 31.823 0.006 0.000 0.635 126 V HN 0.179 nan 8.190 nan 0.000 0.447 127 I N 0.567 121.147 120.570 0.017 0.000 2.494 127 I HA -0.113 4.057 4.170 -0.000 0.000 0.250 127 I C 2.648 178.787 176.117 0.038 0.000 1.112 127 I CA 1.167 62.481 61.300 0.023 0.000 1.438 127 I CB -0.704 37.306 38.000 0.016 0.000 1.111 127 I HN 0.461 nan 8.210 nan 0.000 0.431 128 E N 2.106 122.329 120.200 0.037 0.000 2.233 128 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 128 E C 1.522 178.188 176.600 0.110 0.000 1.004 128 E CA 1.118 57.549 56.400 0.053 0.000 0.819 128 E CB -0.298 29.428 29.700 0.042 0.000 0.738 128 E HN 0.430 nan 8.360 nan 0.000 0.478 129 K N 1.089 121.555 120.400 0.109 0.000 2.314 129 K HA 0.017 4.337 4.320 -0.000 0.000 0.198 129 K C 2.430 179.164 176.600 0.223 0.000 1.045 129 K CA 1.125 57.502 56.287 0.151 0.000 0.988 129 K CB -0.356 32.142 32.500 -0.003 0.000 0.783 129 K HN 0.335 nan 8.250 nan 0.000 0.484 130 V N 0.590 120.590 119.914 0.144 0.000 2.720 130 V HA -0.235 3.885 4.120 -0.000 0.000 0.256 130 V C 1.970 178.156 176.094 0.154 0.000 1.082 130 V CA 1.293 63.667 62.300 0.123 0.000 1.101 130 V CB -0.990 30.867 31.823 0.058 0.000 0.693 130 V HN 0.252 nan 8.190 nan 0.000 0.479 131 Q N 0.072 119.960 119.800 0.148 0.000 2.226 131 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 131 Q C 2.036 178.029 176.000 -0.012 0.000 0.975 131 Q CA 2.059 57.871 55.803 0.015 0.000 0.866 131 Q CB -0.677 28.004 28.738 -0.096 0.000 0.915 131 Q HN 0.817 nan 8.270 nan 0.000 0.440 132 H N 1.488 120.557 119.070 -0.003 0.000 2.353 132 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 132 H C 2.195 177.520 175.328 -0.004 0.000 1.090 132 H CA 1.641 57.687 56.048 -0.003 0.000 1.327 132 H CB -0.383 29.377 29.762 -0.003 0.000 1.383 132 H HN 0.472 nan 8.280 nan 0.000 0.508 133 I N -1.420 119.236 120.570 0.143 0.000 2.584 133 I HA -0.059 4.111 4.170 -0.000 0.000 0.255 133 I C 2.227 178.369 176.117 0.041 0.000 1.145 133 I CA 0.938 62.279 61.300 0.068 0.000 1.462 133 I CB -0.197 37.831 38.000 0.047 0.000 1.102 133 I HN 0.044 nan 8.210 nan 0.000 0.433 134 Q N 1.610 121.434 119.800 0.040 0.000 2.030 134 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 134 Q C 2.246 178.252 176.000 0.010 0.000 0.986 134 Q CA 2.157 57.972 55.803 0.020 0.000 0.843 134 Q CB -0.286 28.461 28.738 0.016 0.000 0.904 134 Q HN 0.508 nan 8.270 nan 0.000 0.420 135 L N -0.215 121.010 121.223 0.004 0.000 2.027 135 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 135 L C 2.316 179.187 176.870 0.002 0.000 1.074 135 L CA 1.250 56.089 54.840 -0.003 0.000 0.745 135 L CB -1.086 40.964 42.059 -0.015 0.000 0.898 135 L HN 0.398 nan 8.230 nan 0.000 0.433 136 L N 0.083 121.312 121.223 0.010 0.000 2.079 136 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 136 L C 2.682 179.555 176.870 0.005 0.000 1.081 136 L CA 1.677 56.523 54.840 0.010 0.000 0.752 136 L CB -0.491 41.579 42.059 0.019 0.000 0.896 136 L HN 0.331 nan 8.230 nan 0.000 0.433 137 Q N -1.015 118.789 119.800 0.006 0.000 2.124 137 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 137 Q C 1.880 177.879 176.000 -0.001 0.000 0.977 137 Q CA 1.457 57.261 55.803 0.002 0.000 0.850 137 Q CB 0.070 28.810 28.738 0.004 0.000 0.901 137 Q HN 0.327 nan 8.270 nan 0.000 0.429 138 K N 0.376 120.776 120.400 -0.000 0.000 2.155 138 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 138 K C 1.576 178.175 176.600 -0.002 0.000 1.052 138 K CA 0.993 57.279 56.287 -0.001 0.000 0.948 138 K CB -0.267 32.232 32.500 -0.002 0.000 0.728 138 K HN 0.260 nan 8.250 nan 0.000 0.448 139 N N 0.479 119.178 118.700 -0.002 0.000 2.244 139 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 139 N C 1.668 177.176 175.510 -0.004 0.000 1.016 139 N CA 1.175 54.223 53.050 -0.002 0.000 0.866 139 N CB 0.073 38.559 38.487 -0.001 0.000 0.980 139 N HN 0.053 nan 8.380 nan 0.000 0.430 140 V N -0.569 119.340 119.914 -0.008 0.000 2.488 140 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 140 V C 2.205 178.289 176.094 -0.016 0.000 1.046 140 V CA 1.347 63.638 62.300 -0.015 0.000 1.053 140 V CB -0.772 31.038 31.823 -0.021 0.000 0.679 140 V HN 0.248 nan 8.190 nan 0.000 0.458 141 R N 1.909 122.403 120.500 -0.011 0.000 2.103 141 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 141 R C 2.162 178.462 176.300 -0.000 0.000 1.142 141 R CA 2.217 58.313 56.100 -0.007 0.000 0.960 141 R CB -0.749 29.549 30.300 -0.003 0.000 0.858 141 R HN 0.529 nan 8.270 nan 0.000 0.439 142 A N 0.515 123.336 122.820 0.002 0.000 1.930 142 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 142 A C 2.117 179.707 177.584 0.010 0.000 1.175 142 A CA 1.408 53.449 52.037 0.007 0.000 0.627 142 A CB -0.494 18.509 19.000 0.005 0.000 0.815 142 A HN 0.554 nan 8.150 nan 0.000 0.443 143 Q N -0.092 119.709 119.800 0.002 0.000 2.050 143 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 143 Q C 1.934 177.937 176.000 0.006 0.000 0.980 143 Q CA 1.666 57.471 55.803 0.002 0.000 0.840 143 Q CB -0.355 28.377 28.738 -0.010 0.000 0.898 143 Q HN 0.656 nan 8.270 nan 0.000 0.424 144 L N -0.792 120.424 121.223 -0.013 0.000 1.976 144 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 144 L C 2.344 179.253 176.870 0.066 0.000 1.071 144 L CA 1.252 56.081 54.840 -0.018 0.000 0.746 144 L CB -0.788 41.236 42.059 -0.059 0.000 0.890 144 L HN 0.176 nan 8.230 nan 0.000 0.432 145 V N 0.183 120.128 119.914 0.052 0.000 2.252 145 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 145 V C 2.383 178.517 176.094 0.066 0.000 1.056 145 V CA 2.301 64.639 62.300 0.064 0.000 1.022 145 V CB -0.556 31.290 31.823 0.038 0.000 0.641 145 V HN 0.546 nan 8.190 nan 0.000 0.445 146 D N -0.897 119.532 120.400 0.048 0.000 2.182 146 D HA -0.216 4.424 4.640 -0.000 0.000 0.201 146 D C 2.036 178.375 176.300 0.065 0.000 0.986 146 D CA 1.624 55.651 54.000 0.044 0.000 0.847 146 D CB -0.044 40.774 40.800 0.030 0.000 0.942 146 D HN 0.363 nan 8.370 nan 0.000 0.467 147 M N 0.570 120.227 119.600 0.096 0.000 2.099 147 M HA -0.060 4.420 4.480 -0.000 0.000 0.262 147 M C 2.050 178.477 176.300 0.213 0.000 1.067 147 M CA 1.475 56.867 55.300 0.154 0.000 1.124 147 M CB -0.258 32.449 32.600 0.178 0.000 1.353 147 M HN -0.180 nan 8.290 nan 0.000 0.410 148 K N -0.415 120.147 120.400 0.270 0.000 2.020 148 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 148 K C 2.027 178.632 176.600 0.008 0.000 1.050 148 K CA 1.933 58.306 56.287 0.144 0.000 0.929 148 K CB -0.173 32.433 32.500 0.177 0.000 0.714 148 K HN 0.339 nan 8.250 nan 0.000 0.443 149 R N 0.380 120.900 120.500 0.034 0.000 2.139 149 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 149 R C 2.387 178.685 176.300 -0.002 0.000 1.145 149 R CA 1.361 57.465 56.100 0.007 0.000 0.976 149 R CB -0.421 29.889 30.300 0.016 0.000 0.866 149 R HN 0.299 nan 8.270 nan 0.000 0.449 150 L N 0.640 121.872 121.223 0.015 0.000 2.093 150 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 150 L C 2.469 179.328 176.870 -0.018 0.000 1.085 150 L CA 1.056 55.902 54.840 0.009 0.000 0.755 150 L CB -0.346 41.733 42.059 0.032 0.000 0.904 150 L HN 0.131 nan 8.230 nan 0.000 0.435 151 E N -0.102 120.066 120.200 -0.053 0.000 2.058 151 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 151 E C 2.326 178.872 176.600 -0.090 0.000 0.997 151 E CA 1.280 57.613 56.400 -0.111 0.000 0.801 151 E CB -0.363 29.166 29.700 -0.286 0.000 0.746 151 E HN 0.294 nan 8.360 nan 0.000 0.450 152 V N 1.412 121.276 119.914 -0.083 0.000 2.237 152 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 152 V C 2.133 178.205 176.094 -0.037 0.000 1.046 152 V CA 2.185 64.449 62.300 -0.060 0.000 1.007 152 V CB -0.558 31.235 31.823 -0.050 0.000 0.638 152 V HN 0.184 nan 8.190 nan 0.000 0.445 153 D N -0.279 120.105 120.400 -0.026 0.000 2.106 153 D HA -0.196 4.444 4.640 -0.000 0.000 0.191 153 D C 2.026 178.316 176.300 -0.016 0.000 0.997 153 D CA 1.829 55.819 54.000 -0.016 0.000 0.834 153 D CB -0.167 40.628 40.800 -0.008 0.000 0.956 153 D HN 0.388 nan 8.370 nan 0.000 0.448 154 I N 0.304 120.864 120.570 -0.017 0.000 2.069 154 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 154 I C 2.181 178.287 176.117 -0.018 0.000 1.053 154 I CA 1.675 62.966 61.300 -0.014 0.000 1.311 154 I CB -0.490 37.502 38.000 -0.013 0.000 1.030 154 I HN 0.169 nan 8.210 nan 0.000 0.398 155 D N 1.336 121.720 120.400 -0.026 0.000 2.177 155 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 155 D C 2.090 178.378 176.300 -0.020 0.000 1.002 155 D CA 1.989 55.974 54.000 -0.026 0.000 0.845 155 D CB -0.314 40.464 40.800 -0.037 0.000 0.960 155 D HN 0.345 nan 8.370 nan 0.000 0.447 156 I N -0.073 120.484 120.570 -0.021 0.000 2.151 156 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 156 I C 2.492 178.602 176.117 -0.012 0.000 1.080 156 I CA 1.232 62.523 61.300 -0.016 0.000 1.339 156 I CB -0.281 37.709 38.000 -0.015 0.000 1.039 156 I HN 0.081 nan 8.210 nan 0.000 0.409 157 K N 0.437 120.830 120.400 -0.011 0.000 2.057 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 157 K C 2.053 178.649 176.600 -0.007 0.000 1.049 157 K CA 1.262 57.544 56.287 -0.008 0.000 0.931 157 K CB -0.341 32.155 32.500 -0.006 0.000 0.714 157 K HN 0.289 nan 8.250 nan 0.000 0.440 158 I N 0.928 121.493 120.570 -0.008 0.000 2.151 158 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 158 I C 2.363 178.475 176.117 -0.007 0.000 1.080 158 I CA 1.280 62.575 61.300 -0.007 0.000 1.339 158 I CB -0.957 37.038 38.000 -0.009 0.000 1.039 158 I HN 0.101 nan 8.210 nan 0.000 0.409 159 R N 1.193 121.687 120.500 -0.008 0.000 2.139 159 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 159 R C 2.434 178.730 176.300 -0.006 0.000 1.145 159 R CA 1.467 57.563 56.100 -0.008 0.000 0.976 159 R CB -0.486 29.808 30.300 -0.009 0.000 0.866 159 R HN 0.337 nan 8.270 nan 0.000 0.449 160 S N -0.935 114.762 115.700 -0.006 0.000 2.402 160 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 160 S C 2.042 176.639 174.600 -0.004 0.000 1.030 160 S CA 1.331 59.528 58.200 -0.005 0.000 1.003 160 S CB -0.498 62.699 63.200 -0.004 0.000 0.813 160 S HN 0.471 nan 8.310 nan 0.000 0.477 161 c N 1.535 120.133 118.600 -0.004 0.000 2.432 161 c HA 0.075 4.645 4.570 -0.000 0.000 0.282 161 c C 2.795 176.883 174.090 -0.003 0.000 1.388 161 c CA 0.097 56.424 56.329 -0.003 0.000 1.777 161 c CB -1.243 41.265 42.510 -0.003 0.000 1.882 161 c HN 0.504 nan 8.230 nan 0.000 0.520 162 R N 1.007 121.505 120.500 -0.003 0.000 2.133 162 R HA -0.143 4.197 4.340 -0.000 0.000 0.247 162 R C 1.749 178.047 176.300 -0.003 0.000 1.151 162 R CA 1.877 57.975 56.100 -0.003 0.000 0.971 162 R CB -0.829 29.469 30.300 -0.004 0.000 0.866 162 R HN 0.561 nan 8.270 nan 0.000 0.447 163 G N -1.185 107.613 108.800 -0.003 0.000 3.678 163 G HA2 0.203 4.163 3.960 -0.000 0.000 0.287 163 G HA3 0.203 4.163 3.960 -0.000 0.000 0.287 163 G C 0.212 175.111 174.900 -0.002 0.000 1.280 163 G CA 0.105 45.204 45.100 -0.002 0.000 1.118 163 G HN 0.340 nan 8.290 nan 0.000 0.563 164 S N -1.577 114.122 115.700 -0.002 0.000 3.299 164 S HA 0.002 4.472 4.470 -0.000 0.000 0.213 164 S C 0.499 175.098 174.600 -0.001 0.000 0.997 164 S CA -0.193 58.006 58.200 -0.002 0.000 1.189 164 S CB 0.315 63.514 63.200 -0.002 0.000 1.106 164 S HN 0.339 nan 8.310 nan 0.000 0.403 165 c N 4.488 123.087 118.600 -0.002 0.000 2.369 165 c HA 0.661 5.231 4.570 -0.000 0.000 0.358 165 c C 2.275 176.364 174.090 -0.001 0.000 1.274 165 c CA -0.217 56.111 56.329 -0.001 0.000 1.935 165 c CB 0.495 43.005 42.510 -0.002 0.000 2.431 165 c HN 0.744 nan 8.230 nan 0.000 0.545 166 S N 3.591 119.290 115.700 -0.001 0.000 2.452 166 S HA -0.221 4.249 4.470 -0.000 0.000 0.253 166 S C 0.783 175.382 174.600 -0.001 0.000 1.061 166 S CA 1.201 59.401 58.200 -0.001 0.000 1.273 166 S CB -0.328 62.872 63.200 -0.001 0.000 1.191 166 S HN 0.830 nan 8.310 nan 0.000 0.430 167 R N 1.581 122.080 120.500 -0.001 0.000 2.573 167 R HA 0.705 5.045 4.340 -0.000 0.000 0.272 167 R C -0.725 175.574 176.300 -0.002 0.000 1.009 167 R CA -0.022 56.077 56.100 -0.002 0.000 1.059 167 R CB 1.564 31.863 30.300 -0.001 0.000 1.112 167 R HN 0.552 nan 8.270 nan 0.000 0.517 168 A N 2.925 125.743 122.820 -0.002 0.000 2.287 168 A HA 0.253 4.573 4.320 -0.000 0.000 0.317 168 A C -0.520 177.062 177.584 -0.003 0.000 1.220 168 A CA -0.636 51.400 52.037 -0.003 0.000 0.835 168 A CB 0.859 19.857 19.000 -0.004 0.000 1.180 168 A HN 0.533 nan 8.150 nan 0.000 0.500 169 L N 3.729 124.950 121.223 -0.003 0.000 2.433 169 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 169 L C 0.566 177.433 176.870 -0.004 0.000 1.120 169 L CA 0.253 55.092 54.840 -0.003 0.000 0.879 169 L CB -0.097 41.960 42.059 -0.002 0.000 1.232 169 L HN 0.797 nan 8.230 nan 0.000 0.454 170 A N 6.837 129.654 122.820 -0.004 0.000 2.409 170 A HA 0.605 4.925 4.320 -0.000 0.000 0.267 170 A C -0.071 177.510 177.584 -0.006 0.000 1.127 170 A CA -0.448 51.586 52.037 -0.006 0.000 0.795 170 A CB 0.256 19.253 19.000 -0.005 0.000 1.061 170 A HN 0.825 nan 8.150 nan 0.000 0.502 171 R N 1.894 122.389 120.500 -0.008 0.000 2.566 171 R HA 0.559 4.899 4.340 -0.000 0.000 0.271 171 R C -1.282 175.010 176.300 -0.014 0.000 1.071 171 R CA -0.751 55.343 56.100 -0.009 0.000 0.915 171 R CB 0.677 30.972 30.300 -0.008 0.000 1.228 171 R HN 0.449 nan 8.270 nan 0.000 0.449 172 E N 1.953 122.146 120.200 -0.013 0.000 2.349 172 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 172 E C -0.303 176.280 176.600 -0.028 0.000 1.064 172 E CA -0.853 55.536 56.400 -0.018 0.000 0.886 172 E CB 1.280 30.972 29.700 -0.012 0.000 1.036 172 E HN 0.370 nan 8.360 nan 0.000 0.413 173 V N 1.723 121.611 119.914 -0.043 0.000 2.378 173 V HA 0.103 4.223 4.120 -0.000 0.000 0.288 173 V C -0.302 175.742 176.094 -0.084 0.000 1.016 173 V CA -0.836 61.419 62.300 -0.075 0.000 0.840 173 V CB 1.391 33.157 31.823 -0.095 0.000 0.994 173 V HN 0.526 nan 8.190 nan 0.000 0.431 174 D N 3.670 124.020 120.400 -0.083 0.000 2.402 174 D HA 0.322 4.962 4.640 -0.000 0.000 0.235 174 D C 0.648 176.886 176.300 -0.103 0.000 1.226 174 D CA -0.230 53.742 54.000 -0.048 0.000 0.918 174 D CB 1.172 41.988 40.800 0.027 0.000 1.043 174 D HN 0.318 nan 8.370 nan 0.000 0.506 175 L N 3.449 124.621 121.223 -0.085 0.000 2.375 175 L HA 0.069 4.409 4.340 -0.000 0.000 0.215 175 L C 2.097 178.987 176.870 0.032 0.000 1.108 175 L CA 0.724 55.516 54.840 -0.080 0.000 0.830 175 L CB -0.517 41.502 42.059 -0.067 0.000 0.959 175 L HN 0.260 nan 8.230 nan 0.000 0.457 176 K N 0.692 121.115 120.400 0.039 0.000 2.002 176 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 176 K C 1.825 178.483 176.600 0.097 0.000 1.048 176 K CA 1.982 58.303 56.287 0.056 0.000 0.930 176 K CB -0.626 31.896 32.500 0.036 0.000 0.714 176 K HN 0.237 nan 8.250 nan 0.000 0.438 177 D N -1.158 119.319 120.400 0.128 0.000 2.103 177 D HA -0.228 4.412 4.640 -0.000 0.000 0.190 177 D C 1.612 178.017 176.300 0.175 0.000 0.997 177 D CA 1.712 55.799 54.000 0.145 0.000 0.833 177 D CB -0.241 40.664 40.800 0.176 0.000 0.961 177 D HN 0.268 nan 8.370 nan 0.000 0.447 178 Y N 1.153 121.453 120.300 0.001 0.000 1.977 178 Y HA -0.210 4.340 4.550 -0.000 0.000 0.264 178 Y C 2.498 178.399 175.900 0.001 0.000 1.167 178 Y CA 1.691 59.791 58.100 0.001 0.000 1.102 178 Y CB -0.976 37.485 38.460 0.001 0.000 0.948 178 Y HN 0.167 nan 8.280 nan 0.000 0.489 179 E N -0.688 119.618 120.200 0.177 0.000 2.331 179 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 179 E C 1.500 178.131 176.600 0.051 0.000 1.008 179 E CA 1.083 57.536 56.400 0.089 0.000 0.843 179 E CB -0.133 29.609 29.700 0.070 0.000 0.761 179 E HN 0.426 nan 8.360 nan 0.000 0.507 180 D N 0.215 120.645 120.400 0.051 0.000 2.183 180 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 180 D C 1.682 177.985 176.300 0.005 0.000 0.962 180 D CA 0.799 54.816 54.000 0.027 0.000 0.849 180 D CB 0.209 41.027 40.800 0.031 0.000 0.978 180 D HN 0.131 nan 8.370 nan 0.000 0.488 181 Q N -0.270 119.523 119.800 -0.012 0.000 2.245 181 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 181 Q C 1.990 177.969 176.000 -0.036 0.000 0.955 181 Q CA 0.453 56.229 55.803 -0.045 0.000 0.870 181 Q CB 0.185 28.859 28.738 -0.107 0.000 0.945 181 Q HN 0.366 nan 8.270 nan 0.000 0.461 182 Q N 0.249 120.040 119.800 -0.016 0.000 2.291 182 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 182 Q C 1.563 177.562 176.000 -0.001 0.000 0.970 182 Q CA 0.819 56.619 55.803 -0.005 0.000 0.876 182 Q CB 0.203 28.953 28.738 0.020 0.000 0.935 182 Q HN 0.214 nan 8.270 nan 0.000 0.455 183 K N 0.257 120.657 120.400 0.001 0.000 2.243 183 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 183 K C 1.919 178.517 176.600 -0.004 0.000 1.051 183 K CA 0.618 56.906 56.287 0.001 0.000 0.970 183 K CB 0.139 32.642 32.500 0.004 0.000 0.755 183 K HN 0.318 nan 8.250 nan 0.000 0.465 184 Q N 0.658 120.452 119.800 -0.009 0.000 2.079 184 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 184 Q C 2.093 178.086 176.000 -0.011 0.000 0.974 184 Q CA 0.790 56.587 55.803 -0.011 0.000 0.840 184 Q CB -0.047 28.681 28.738 -0.017 0.000 0.898 184 Q HN 0.171 nan 8.270 nan 0.000 0.430 185 L N 1.409 122.624 121.223 -0.014 0.000 2.056 185 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 185 L C 2.285 179.151 176.870 -0.006 0.000 1.078 185 L CA 1.731 56.563 54.840 -0.012 0.000 0.749 185 L CB -0.863 41.186 42.059 -0.016 0.000 0.901 185 L HN 0.341 nan 8.230 nan 0.000 0.433 186 E N -0.507 119.691 120.200 -0.003 0.000 2.358 186 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 186 E C 1.846 178.446 176.600 -0.000 0.000 1.010 186 E CA 0.678 57.078 56.400 -0.000 0.000 0.856 186 E CB 0.196 29.897 29.700 0.002 0.000 0.795 186 E HN 0.575 nan 8.360 nan 0.000 0.504 187 Q N -0.017 119.782 119.800 -0.002 0.000 2.331 187 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 187 Q C 1.046 177.045 176.000 -0.001 0.000 0.944 187 Q CA 0.797 56.599 55.803 -0.001 0.000 0.892 187 Q CB 0.596 29.333 28.738 -0.002 0.000 0.983 187 Q HN 0.172 nan 8.270 nan 0.000 0.482 188 V N -1.027 118.885 119.914 -0.002 0.000 2.412 188 V HA 0.241 4.361 4.120 -0.000 0.000 0.270 188 V C 0.509 176.603 176.094 -0.000 0.000 1.169 188 V CA -0.339 61.960 62.300 -0.001 0.000 1.319 188 V CB -0.407 31.415 31.823 -0.003 0.000 1.467 188 V HN 0.036 nan 8.190 nan 0.000 0.535 189 I N 1.632 122.203 120.570 0.000 0.000 6.079 189 I HA 0.471 4.641 4.170 -0.000 0.000 0.229 189 I C 1.838 177.956 176.117 0.002 0.000 0.875 189 I CA 0.381 61.682 61.300 0.001 0.000 1.748 189 I CB -0.739 37.261 38.000 0.001 0.000 1.402 189 I HN 0.484 nan 8.210 nan 0.000 0.461 190 A N 2.880 125.701 122.820 0.002 0.000 2.512 190 A HA 0.042 4.362 4.320 -0.000 0.000 0.278 190 A C -0.092 177.494 177.584 0.003 0.000 1.128 190 A CA 0.561 52.600 52.037 0.002 0.000 0.818 190 A CB -0.860 18.141 19.000 0.002 0.000 1.044 190 A HN 0.372 nan 8.150 nan 0.000 0.526 191 K N 3.124 123.526 120.400 0.004 0.000 2.756 191 K HA 0.424 4.744 4.320 -0.000 0.000 0.218 191 K C -1.294 175.310 176.600 0.007 0.000 1.057 191 K CA -0.309 55.980 56.287 0.005 0.000 1.056 191 K CB 1.059 33.562 32.500 0.005 0.000 1.235 191 K HN 0.826 nan 8.250 nan 0.000 0.547 192 D N 0.000 120.404 120.400 0.006 0.000 0.000 192 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 192 D CA 0.000 54.005 54.000 0.007 0.000 0.000 192 D CB 0.000 40.805 40.800 0.008 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000