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 3eab_1_D DATA FIRST_RESID 108 DATA SEQUENCE MGSMEAERVR VFHKQAFEYI SIALRIDEDE KAGQKEQAVE WYKKGIEELE DATA SEQUENCE KGIAVIVTGQ GEQCERARRL QAKMMTNLVM AKDRLQLL 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 108 M HA 0.000 nan 4.480 nan 0.000 0.227 108 M C 0.000 176.298 176.300 -0.003 0.000 1.140 108 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 108 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 109 G N -0.493 108.305 108.800 -0.003 0.000 2.920 109 G HA2 0.045 4.005 3.960 -0.000 0.000 0.208 109 G HA3 0.045 4.005 3.960 -0.000 0.000 0.208 109 G C 1.232 176.129 174.900 -0.005 0.000 1.159 109 G CA 0.837 45.937 45.100 -0.001 0.000 0.784 109 G HN 0.375 nan 8.290 nan 0.000 0.535 110 S N 0.702 116.397 115.700 -0.008 0.000 2.371 110 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 110 S C 2.419 177.008 174.600 -0.017 0.000 1.029 110 S CA 1.009 59.201 58.200 -0.013 0.000 0.978 110 S CB -0.217 62.975 63.200 -0.014 0.000 0.833 110 S HN 0.394 nan 8.310 nan 0.000 0.466 111 M N 1.142 120.732 119.600 -0.017 0.000 2.073 111 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 111 M C 2.174 178.459 176.300 -0.025 0.000 1.070 111 M CA 1.623 56.909 55.300 -0.023 0.000 1.103 111 M CB -0.631 31.959 32.600 -0.017 0.000 1.321 111 M HN 0.213 nan 8.290 nan 0.000 0.405 112 E N 0.494 120.687 120.200 -0.011 0.000 2.033 112 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 112 E C 2.102 178.700 176.600 -0.005 0.000 1.011 112 E CA 1.961 58.361 56.400 -0.000 0.000 0.815 112 E CB -0.275 29.432 29.700 0.011 0.000 0.755 112 E HN 0.529 nan 8.360 nan 0.000 0.451 113 A N 0.730 123.546 122.820 -0.007 0.000 1.902 113 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 113 A C 2.113 179.683 177.584 -0.023 0.000 1.181 113 A CA 1.868 53.900 52.037 -0.008 0.000 0.623 113 A CB -0.606 18.387 19.000 -0.012 0.000 0.818 113 A HN 0.254 nan 8.150 nan 0.000 0.443 114 E N 0.242 120.421 120.200 -0.036 0.000 2.097 114 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 114 E C 2.152 178.697 176.600 -0.091 0.000 1.000 114 E CA 1.786 58.154 56.400 -0.054 0.000 0.804 114 E CB -0.235 29.433 29.700 -0.053 0.000 0.740 114 E HN 0.575 nan 8.360 nan 0.000 0.454 115 R N -0.331 120.100 120.500 -0.115 0.000 2.075 115 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 115 R C 2.436 178.584 176.300 -0.254 0.000 1.126 115 R CA 1.277 57.227 56.100 -0.250 0.000 0.963 115 R CB -0.392 29.790 30.300 -0.197 0.000 0.858 115 R HN 0.166 nan 8.270 nan 0.000 0.435 116 V N 1.153 121.049 119.914 -0.032 0.000 2.392 116 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 116 V C 2.303 178.464 176.094 0.111 0.000 1.059 116 V CA 1.776 64.142 62.300 0.110 0.000 1.051 116 V CB -0.504 31.380 31.823 0.102 0.000 0.658 116 V HN 0.321 nan 8.190 nan 0.000 0.455 117 R N -0.119 120.398 120.500 0.028 0.000 2.119 117 R HA -0.067 4.273 4.340 -0.000 0.000 0.222 117 R C 2.355 178.708 176.300 0.088 0.000 1.088 117 R CA 1.372 57.510 56.100 0.064 0.000 0.984 117 R CB -0.458 29.840 30.300 -0.003 0.000 0.884 117 R HN 0.618 nan 8.270 nan 0.000 0.447 118 V N -1.113 118.778 119.914 -0.039 0.000 2.261 118 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 118 V C 1.918 178.040 176.094 0.047 0.000 1.047 118 V CA 1.616 63.878 62.300 -0.062 0.000 1.015 118 V CB -0.864 30.833 31.823 -0.210 0.000 0.642 118 V HN 0.007 nan 8.190 nan 0.000 0.446 119 F N 1.832 121.829 119.950 0.079 0.000 2.154 119 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 119 F C 2.522 178.368 175.800 0.077 0.000 1.087 119 F CA 1.902 59.950 58.000 0.080 0.000 1.274 119 F CB -1.451 37.599 39.000 0.084 0.000 1.009 119 F HN 0.528 nan 8.300 nan 0.000 0.485 120 H N 0.053 119.258 119.070 0.225 0.000 2.395 120 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 120 H C 2.312 177.730 175.328 0.150 0.000 1.070 120 H CA 2.052 58.197 56.048 0.163 0.000 1.356 120 H CB -0.133 29.683 29.762 0.090 0.000 1.401 120 H HN 0.184 nan 8.280 nan 0.000 0.524 121 K N -0.048 120.328 120.400 -0.040 0.000 1.991 121 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 121 K C 2.289 178.833 176.600 -0.094 0.000 1.049 121 K CA 1.898 58.155 56.287 -0.051 0.000 0.932 121 K CB 0.013 32.541 32.500 0.046 0.000 0.717 121 K HN 0.306 nan 8.250 nan 0.000 0.441 122 Q N 0.133 119.899 119.800 -0.057 0.000 2.077 122 Q HA -0.209 4.130 4.340 -0.000 0.000 0.206 122 Q C 2.231 178.128 176.000 -0.171 0.000 0.989 122 Q CA 1.934 57.636 55.803 -0.168 0.000 0.853 122 Q CB -0.740 28.020 28.738 0.037 0.000 0.907 122 Q HN 0.505 nan 8.270 nan 0.000 0.418 123 A N 0.328 123.157 122.820 0.014 0.000 1.940 123 A HA -0.189 4.130 4.320 -0.000 0.000 0.219 123 A C 1.939 179.544 177.584 0.036 0.000 1.176 123 A CA 1.563 53.660 52.037 0.100 0.000 0.631 123 A CB -0.772 18.290 19.000 0.104 0.000 0.814 123 A HN 0.368 nan 8.150 nan 0.000 0.446 124 F N 0.388 120.197 119.950 -0.235 0.000 2.234 124 F HA 0.034 4.561 4.527 -0.000 0.000 0.296 124 F C 2.077 177.793 175.800 -0.141 0.000 1.089 124 F CA 1.653 59.531 58.000 -0.204 0.000 1.343 124 F CB -0.127 38.658 39.000 -0.359 0.000 1.040 124 F HN 0.271 nan 8.300 nan 0.000 0.498 125 E N 0.164 120.236 120.200 -0.215 0.000 2.023 125 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 125 E C 2.144 178.589 176.600 -0.258 0.000 1.003 125 E CA 2.109 58.327 56.400 -0.303 0.000 0.809 125 E CB -0.906 28.593 29.700 -0.335 0.000 0.755 125 E HN 0.472 nan 8.360 nan 0.000 0.449 126 Y N 0.237 120.524 120.300 -0.022 0.000 2.145 126 Y HA -0.087 4.463 4.550 -0.000 0.000 0.286 126 Y C 2.401 178.284 175.900 -0.029 0.000 1.145 126 Y CA 1.178 59.338 58.100 0.101 0.000 1.148 126 Y CB -0.563 38.018 38.460 0.201 0.000 0.981 126 Y HN 0.095 nan 8.280 nan 0.000 0.507 127 I N -1.507 119.106 120.570 0.072 0.000 2.617 127 I HA -0.204 3.966 4.170 -0.000 0.000 0.256 127 I C 2.273 178.279 176.117 -0.184 0.000 1.167 127 I CA 0.875 62.169 61.300 -0.011 0.000 1.469 127 I CB -0.424 37.617 38.000 0.068 0.000 1.098 127 I HN 0.023 nan 8.210 nan 0.000 0.436 128 S N 0.981 116.476 115.700 -0.342 0.000 2.356 128 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 128 S C 2.056 176.455 174.600 -0.336 0.000 1.032 128 S CA 1.063 59.010 58.200 -0.421 0.000 1.005 128 S CB -0.105 62.701 63.200 -0.658 0.000 0.867 128 S HN 0.261 nan 8.310 nan 0.000 0.449 129 I N 2.087 122.433 120.570 -0.373 0.000 2.163 129 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 129 I C 2.735 178.563 176.117 -0.480 0.000 1.085 129 I CA 1.353 62.353 61.300 -0.500 0.000 1.347 129 I CB -1.861 35.645 38.000 -0.825 0.000 1.044 129 I HN 0.220 nan 8.210 nan 0.000 0.408 130 A N 1.190 123.766 122.820 -0.406 0.000 1.873 130 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 130 A C 2.424 179.733 177.584 -0.458 0.000 1.193 130 A CA 1.651 53.362 52.037 -0.542 0.000 0.629 130 A CB -1.057 17.299 19.000 -1.074 0.000 0.826 130 A HN 0.420 nan 8.150 nan 0.000 0.447 131 L N -1.554 119.484 121.223 -0.308 0.000 2.127 131 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 131 L C 2.786 179.591 176.870 -0.108 0.000 1.089 131 L CA 1.760 56.535 54.840 -0.108 0.000 0.757 131 L CB -0.341 41.684 42.059 -0.057 0.000 0.899 131 L HN 0.424 nan 8.230 nan 0.000 0.434 132 R N 0.139 120.535 120.500 -0.173 0.000 2.055 132 R HA -0.098 4.241 4.340 -0.000 0.000 0.226 132 R C 2.225 178.450 176.300 -0.125 0.000 1.135 132 R CA 1.067 57.080 56.100 -0.145 0.000 0.959 132 R CB -0.093 30.095 30.300 -0.186 0.000 0.854 132 R HN 0.063 nan 8.270 nan 0.000 0.431 133 I N 1.712 122.182 120.570 -0.166 0.000 2.069 133 I HA -0.349 3.821 4.170 -0.000 0.000 0.237 133 I C 2.073 178.162 176.117 -0.047 0.000 1.053 133 I CA 1.762 62.998 61.300 -0.107 0.000 1.311 133 I CB -1.465 36.470 38.000 -0.108 0.000 1.030 133 I HN 0.401 nan 8.210 nan 0.000 0.398 134 D N 0.886 121.263 120.400 -0.038 0.000 2.248 134 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 134 D C 2.002 178.318 176.300 0.027 0.000 1.011 134 D CA 2.158 56.181 54.000 0.039 0.000 0.868 134 D CB 0.015 40.884 40.800 0.115 0.000 0.931 134 D HN 0.516 nan 8.370 nan 0.000 0.449 135 E N -0.349 119.853 120.200 0.003 0.000 2.208 135 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 135 E C 1.717 178.315 176.600 -0.003 0.000 0.988 135 E CA 0.611 57.013 56.400 0.004 0.000 0.828 135 E CB 0.140 29.837 29.700 -0.006 0.000 0.763 135 E HN 0.321 nan 8.360 nan 0.000 0.478 136 D N 0.746 121.137 120.400 -0.015 0.000 2.110 136 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 136 D C 0.533 176.831 176.300 -0.004 0.000 0.975 136 D CA 0.647 54.638 54.000 -0.015 0.000 0.839 136 D CB -0.031 40.751 40.800 -0.029 0.000 0.996 136 D HN -0.006 nan 8.370 nan 0.000 0.464 137 E N 2.233 122.434 120.200 0.002 0.000 2.467 137 E HA -0.047 4.303 4.350 -0.000 0.000 0.264 137 E C 0.836 177.445 176.600 0.014 0.000 1.020 137 E CA 0.180 56.587 56.400 0.011 0.000 0.945 137 E CB 0.599 30.312 29.700 0.021 0.000 0.942 137 E HN 0.089 nan 8.360 nan 0.000 0.449 138 K N 0.444 120.851 120.400 0.013 0.000 2.168 138 K HA 0.067 4.387 4.320 -0.000 0.000 0.244 138 K C 0.058 176.669 176.600 0.018 0.000 1.065 138 K CA -0.040 56.255 56.287 0.013 0.000 0.808 138 K CB 0.028 32.534 32.500 0.011 0.000 1.080 138 K HN 0.545 nan 8.250 nan 0.000 0.526 139 A N 0.256 123.086 122.820 0.016 0.000 2.457 139 A HA 0.447 4.767 4.320 -0.000 0.000 0.298 139 A C 1.021 178.615 177.584 0.017 0.000 1.288 139 A CA 0.695 52.742 52.037 0.018 0.000 0.956 139 A CB -0.968 18.041 19.000 0.014 0.000 1.135 139 A HN 0.768 nan 8.150 nan 0.000 0.535 140 G N 1.717 110.530 108.800 0.021 0.000 2.901 140 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.194 140 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.194 140 G C 0.549 175.462 174.900 0.022 0.000 1.020 140 G CA 0.194 45.305 45.100 0.019 0.000 0.787 140 G HN 0.882 nan 8.290 nan 0.000 0.477 141 Q N 1.207 121.021 119.800 0.024 0.000 2.201 141 Q HA 0.378 4.718 4.340 -0.000 0.000 0.217 141 Q C 0.977 177.000 176.000 0.037 0.000 0.860 141 Q CA -0.161 55.658 55.803 0.027 0.000 0.984 141 Q CB 0.105 28.856 28.738 0.022 0.000 1.095 141 Q HN 0.474 nan 8.270 nan 0.000 0.477 142 K N 1.586 122.013 120.400 0.045 0.000 2.551 142 K HA -0.053 4.267 4.320 -0.000 0.000 0.192 142 K C 1.183 177.833 176.600 0.083 0.000 1.027 142 K CA 0.488 56.814 56.287 0.064 0.000 1.059 142 K CB 0.376 32.919 32.500 0.072 0.000 0.831 142 K HN 0.303 nan 8.250 nan 0.000 0.508 143 E N 0.754 120.993 120.200 0.066 0.000 2.442 143 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 143 E C 1.123 177.766 176.600 0.071 0.000 1.030 143 E CA 0.566 57.005 56.400 0.067 0.000 0.869 143 E CB -0.000 29.725 29.700 0.041 0.000 0.857 143 E HN 0.410 nan 8.360 nan 0.000 0.505 144 Q N 0.782 120.629 119.800 0.078 0.000 2.291 144 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 144 Q C 2.070 178.184 176.000 0.189 0.000 0.970 144 Q CA 1.247 57.115 55.803 0.108 0.000 0.876 144 Q CB -0.286 28.516 28.738 0.107 0.000 0.935 144 Q HN 0.346 nan 8.270 nan 0.000 0.455 145 A N 1.162 124.072 122.820 0.150 0.000 1.969 145 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 145 A C 2.369 180.044 177.584 0.151 0.000 1.169 145 A CA 0.882 52.994 52.037 0.125 0.000 0.635 145 A CB -0.568 18.464 19.000 0.052 0.000 0.810 145 A HN 0.199 nan 8.150 nan 0.000 0.445 146 V N 0.298 120.314 119.914 0.171 0.000 2.287 146 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 146 V C 2.560 178.691 176.094 0.062 0.000 1.053 146 V CA 2.331 64.739 62.300 0.180 0.000 1.027 146 V CB -0.622 31.258 31.823 0.096 0.000 0.646 146 V HN 0.768 nan 8.190 nan 0.000 0.447 147 E N -1.354 118.799 120.200 -0.078 0.000 2.209 147 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 147 E C 2.005 178.372 176.600 -0.389 0.000 0.993 147 E CA 1.706 57.937 56.400 -0.282 0.000 0.819 147 E CB -0.111 29.326 29.700 -0.439 0.000 0.745 147 E HN 0.784 nan 8.360 nan 0.000 0.477 148 W N -0.747 120.486 121.300 -0.112 0.000 2.481 148 W HA -0.042 4.618 4.660 -0.000 0.000 0.293 148 W C 1.998 178.444 176.519 -0.121 0.000 1.201 148 W CA 0.147 57.394 57.345 -0.163 0.000 1.328 148 W CB -0.597 28.744 29.460 -0.198 0.000 1.112 148 W HN 0.097 nan 8.180 nan 0.000 0.546 149 Y N 1.299 121.700 120.300 0.169 0.000 2.102 149 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 149 Y C 2.260 178.172 175.900 0.019 0.000 1.178 149 Y CA 1.598 59.749 58.100 0.085 0.000 1.146 149 Y CB -1.143 37.351 38.460 0.055 0.000 0.968 149 Y HN -0.076 nan 8.280 nan 0.000 0.504 150 K N 0.124 120.595 120.400 0.119 0.000 2.009 150 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 150 K C 2.083 178.647 176.600 -0.060 0.000 1.049 150 K CA 1.894 58.184 56.287 0.005 0.000 0.929 150 K CB -0.253 32.211 32.500 -0.059 0.000 0.714 150 K HN 0.188 nan 8.250 nan 0.000 0.440 151 K N -0.170 120.121 120.400 -0.182 0.000 2.147 151 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 151 K C 2.072 178.617 176.600 -0.092 0.000 1.049 151 K CA 1.316 57.407 56.287 -0.327 0.000 0.936 151 K CB -0.204 31.780 32.500 -0.859 0.000 0.722 151 K HN 0.304 nan 8.250 nan 0.000 0.446 152 G N 1.081 109.931 108.800 0.083 0.000 2.404 152 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 152 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 152 G C 1.350 176.342 174.900 0.153 0.000 1.189 152 G CA 0.323 45.569 45.100 0.242 0.000 0.789 152 G HN 0.053 nan 8.290 nan 0.000 0.533 153 I N 1.392 122.031 120.570 0.115 0.000 2.194 153 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 153 I C 2.494 178.624 176.117 0.021 0.000 1.093 153 I CA 1.137 62.476 61.300 0.065 0.000 1.355 153 I CB -0.993 37.035 38.000 0.047 0.000 1.046 153 I HN 0.356 nan 8.210 nan 0.000 0.413 154 E N 0.176 120.375 120.200 -0.001 0.000 2.070 154 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 154 E C 2.022 178.588 176.600 -0.058 0.000 1.004 154 E CA 1.358 57.734 56.400 -0.039 0.000 0.805 154 E CB 0.153 29.819 29.700 -0.057 0.000 0.744 154 E HN 0.414 nan 8.360 nan 0.000 0.451 155 E N 0.380 120.585 120.200 0.008 0.000 2.107 155 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 155 E C 2.354 178.931 176.600 -0.039 0.000 0.982 155 E CA 0.380 56.777 56.400 -0.005 0.000 0.809 155 E CB -0.216 29.590 29.700 0.177 0.000 0.756 155 E HN 0.340 nan 8.360 nan 0.000 0.459 156 L N 1.009 122.254 121.223 0.036 0.000 1.951 156 L HA -0.280 4.060 4.340 -0.000 0.000 0.222 156 L C 2.452 179.314 176.870 -0.015 0.000 1.078 156 L CA 1.774 56.642 54.840 0.046 0.000 0.778 156 L CB -0.717 41.383 42.059 0.068 0.000 0.893 156 L HN 0.144 nan 8.230 nan 0.000 0.436 157 E N 0.108 120.284 120.200 -0.039 0.000 2.113 157 E HA -0.303 4.047 4.350 -0.000 0.000 0.210 157 E C 2.141 178.664 176.600 -0.128 0.000 1.040 157 E CA 1.947 58.309 56.400 -0.063 0.000 0.847 157 E CB -0.141 29.520 29.700 -0.064 0.000 0.755 157 E HN 0.476 nan 8.360 nan 0.000 0.459 158 K N -0.231 120.000 120.400 -0.281 0.000 2.097 158 K HA -0.071 4.248 4.320 -0.000 0.000 0.205 158 K C 2.334 178.695 176.600 -0.398 0.000 1.050 158 K CA 1.052 57.020 56.287 -0.532 0.000 0.938 158 K CB -0.272 31.541 32.500 -1.146 0.000 0.718 158 K HN 0.188 nan 8.250 nan 0.000 0.442 159 G N 2.351 111.034 108.800 -0.195 0.000 2.421 159 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 159 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 159 G C 1.473 176.459 174.900 0.144 0.000 1.171 159 G CA 0.449 45.674 45.100 0.209 0.000 0.775 159 G HN 0.082 nan 8.290 nan 0.000 0.543 160 I N 1.615 122.220 120.570 0.060 0.000 2.567 160 I HA -0.074 4.096 4.170 -0.000 0.000 0.257 160 I C 2.882 179.028 176.117 0.048 0.000 1.184 160 I CA 1.168 62.499 61.300 0.053 0.000 1.451 160 I CB -0.835 37.183 38.000 0.029 0.000 1.089 160 I HN 0.280 nan 8.210 nan 0.000 0.441 161 A N 0.275 123.119 122.820 0.040 0.000 2.115 161 A HA 0.124 4.444 4.320 -0.000 0.000 0.211 161 A C 1.246 178.873 177.584 0.071 0.000 1.169 161 A CA -0.057 52.001 52.037 0.035 0.000 0.787 161 A CB -0.243 18.758 19.000 0.002 0.000 0.858 161 A HN 0.100 nan 8.150 nan 0.000 0.474 162 V N 1.283 121.272 119.914 0.125 0.000 2.720 162 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 162 V C 0.169 176.312 176.094 0.082 0.000 1.071 162 V CA 0.777 63.156 62.300 0.133 0.000 1.199 162 V CB 0.146 32.074 31.823 0.174 0.000 0.900 162 V HN 0.379 nan 8.190 nan 0.000 0.494 163 I N 4.769 125.377 120.570 0.063 0.000 2.307 163 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 163 I C -0.313 175.826 176.117 0.036 0.000 1.021 163 I CA -0.265 61.061 61.300 0.043 0.000 1.224 163 I CB 1.462 39.483 38.000 0.035 0.000 1.376 163 I HN 0.321 nan 8.210 nan 0.000 0.470 164 V N 5.400 125.334 119.914 0.032 0.000 2.318 164 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 164 V C 0.287 176.392 176.094 0.017 0.000 1.030 164 V CA -0.316 61.999 62.300 0.025 0.000 0.844 164 V CB 1.208 33.046 31.823 0.025 0.000 1.015 164 V HN 0.741 nan 8.190 nan 0.000 0.460 165 T N 3.516 118.079 114.554 0.014 0.000 2.812 165 T HA 0.824 5.174 4.350 -0.000 0.000 0.282 165 T C -0.221 174.484 174.700 0.007 0.000 0.990 165 T CA 0.306 62.412 62.100 0.011 0.000 0.960 165 T CB 1.057 69.932 68.868 0.011 0.000 0.948 165 T HN 1.310 nan 8.240 nan 0.000 0.438 166 G N 3.010 111.814 108.800 0.006 0.000 2.352 166 G HA2 0.237 4.197 3.960 -0.000 0.000 0.303 166 G HA3 0.237 4.197 3.960 -0.000 0.000 0.303 166 G C -0.392 174.510 174.900 0.002 0.000 1.593 166 G CA 0.124 45.226 45.100 0.003 0.000 0.963 166 G HN 0.792 nan 8.290 nan 0.000 0.685 167 Q N 0.243 120.044 119.800 0.001 0.000 2.350 167 Q HA 0.362 4.702 4.340 -0.000 0.000 0.225 167 Q C 1.460 177.459 176.000 -0.001 0.000 0.878 167 Q CA 1.027 56.830 55.803 0.001 0.000 0.935 167 Q CB 0.127 28.865 28.738 0.001 0.000 1.099 167 Q HN 1.378 nan 8.270 nan 0.000 0.527 168 G N 1.180 109.979 108.800 -0.002 0.000 2.765 168 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.230 168 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.230 168 G C 0.294 175.191 174.900 -0.004 0.000 1.238 168 G CA 0.385 45.483 45.100 -0.004 0.000 0.854 168 G HN 0.511 nan 8.290 nan 0.000 0.579 169 E N 0.182 120.379 120.200 -0.006 0.000 2.038 169 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 169 E C 2.471 179.065 176.600 -0.009 0.000 1.000 169 E CA 1.804 58.200 56.400 -0.007 0.000 0.803 169 E CB -0.141 29.554 29.700 -0.008 0.000 0.750 169 E HN 0.483 nan 8.360 nan 0.000 0.448 170 Q N 0.134 119.927 119.800 -0.011 0.000 2.062 170 Q HA -0.217 4.122 4.340 -0.000 0.000 0.209 170 Q C 2.529 178.522 176.000 -0.011 0.000 0.996 170 Q CA 1.795 57.590 55.803 -0.013 0.000 0.859 170 Q CB -1.244 27.485 28.738 -0.014 0.000 0.920 170 Q HN 0.450 nan 8.270 nan 0.000 0.415 171 C N 0.689 119.985 119.300 -0.007 0.000 2.411 171 C HA -0.131 4.329 4.460 -0.000 0.000 0.279 171 C C 2.445 177.434 174.990 -0.002 0.000 1.288 171 C CA 0.795 59.811 59.018 -0.003 0.000 1.764 171 C CB -0.849 26.890 27.740 -0.001 0.000 1.974 171 C HN 0.568 nan 8.230 nan 0.000 0.498 172 E N 0.202 120.400 120.200 -0.003 0.000 2.107 172 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 172 E C 2.342 178.940 176.600 -0.004 0.000 0.982 172 E CA 0.755 57.154 56.400 -0.002 0.000 0.809 172 E CB -0.181 29.517 29.700 -0.002 0.000 0.756 172 E HN 0.605 nan 8.360 nan 0.000 0.459 173 R N 0.658 121.152 120.500 -0.009 0.000 2.075 173 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 173 R C 2.409 178.699 176.300 -0.016 0.000 1.126 173 R CA 1.040 57.131 56.100 -0.015 0.000 0.963 173 R CB -0.251 30.035 30.300 -0.022 0.000 0.858 173 R HN 0.101 nan 8.270 nan 0.000 0.435 174 A N 1.347 124.159 122.820 -0.013 0.000 1.902 174 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 174 A C 2.057 179.645 177.584 0.006 0.000 1.181 174 A CA 1.243 53.275 52.037 -0.007 0.000 0.623 174 A CB -0.356 18.641 19.000 -0.004 0.000 0.818 174 A HN 0.224 nan 8.150 nan 0.000 0.443 175 R N -1.171 119.334 120.500 0.008 0.000 2.096 175 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 175 R C 2.403 178.711 176.300 0.014 0.000 1.127 175 R CA 1.423 57.532 56.100 0.015 0.000 0.968 175 R CB -0.253 30.055 30.300 0.014 0.000 0.861 175 R HN 0.473 nan 8.270 nan 0.000 0.440 176 R N 0.683 121.186 120.500 0.006 0.000 2.148 176 R HA -0.098 4.242 4.340 -0.000 0.000 0.227 176 R C 2.123 178.426 176.300 0.005 0.000 1.103 176 R CA 0.710 56.812 56.100 0.004 0.000 0.983 176 R CB -0.135 30.163 30.300 -0.002 0.000 0.874 176 R HN 0.103 nan 8.270 nan 0.000 0.451 177 L N 0.791 122.014 121.223 -0.000 0.000 2.072 177 L HA -0.136 4.204 4.340 -0.000 0.000 0.205 177 L C 1.785 178.675 176.870 0.033 0.000 1.079 177 L CA 1.720 56.559 54.840 -0.002 0.000 0.752 177 L CB -0.328 41.714 42.059 -0.029 0.000 0.906 177 L HN 0.169 nan 8.230 nan 0.000 0.436 178 Q N -0.341 119.483 119.800 0.040 0.000 2.135 178 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 178 Q C 2.211 178.240 176.000 0.048 0.000 0.981 178 Q CA 1.703 57.539 55.803 0.056 0.000 0.856 178 Q CB -0.431 28.338 28.738 0.053 0.000 0.902 178 Q HN 0.702 nan 8.270 nan 0.000 0.425 179 A N 1.021 123.862 122.820 0.035 0.000 2.015 179 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 179 A C 1.834 179.440 177.584 0.037 0.000 1.163 179 A CA 1.173 53.229 52.037 0.031 0.000 0.646 179 A CB -0.126 18.887 19.000 0.022 0.000 0.806 179 A HN 0.160 nan 8.150 nan 0.000 0.448 180 K N -0.875 119.550 120.400 0.042 0.000 2.076 180 K HA 0.057 4.376 4.320 -0.000 0.000 0.204 180 K C 2.038 178.683 176.600 0.074 0.000 1.051 180 K CA 1.272 57.589 56.287 0.051 0.000 0.949 180 K CB -0.251 32.275 32.500 0.043 0.000 0.726 180 K HN 0.475 nan 8.250 nan 0.000 0.443 181 M N 0.340 119.994 119.600 0.089 0.000 2.106 181 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 181 M C 2.442 178.790 176.300 0.079 0.000 1.068 181 M CA 1.621 56.986 55.300 0.109 0.000 1.100 181 M CB -0.413 32.260 32.600 0.121 0.000 1.351 181 M HN 0.186 nan 8.290 nan 0.000 0.404 182 M N 0.391 120.027 119.600 0.060 0.000 2.086 182 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 182 M C 1.968 178.292 176.300 0.040 0.000 1.067 182 M CA 1.929 57.255 55.300 0.043 0.000 1.116 182 M CB -0.549 32.071 32.600 0.034 0.000 1.348 182 M HN 0.083 nan 8.290 nan 0.000 0.407 183 T N 0.690 115.269 114.554 0.043 0.000 2.803 183 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 183 T C 1.402 176.130 174.700 0.046 0.000 1.052 183 T CA 1.993 64.116 62.100 0.039 0.000 1.136 183 T CB -0.624 68.268 68.868 0.040 0.000 0.864 183 T HN 0.609 nan 8.240 nan 0.000 0.467 184 N N 0.057 118.795 118.700 0.064 0.000 2.387 184 N HA 0.133 4.873 4.740 -0.000 0.000 0.176 184 N C 1.597 177.145 175.510 0.063 0.000 1.022 184 N CA 0.046 53.141 53.050 0.076 0.000 0.883 184 N CB -0.151 38.404 38.487 0.113 0.000 1.019 184 N HN 0.066 nan 8.380 nan 0.000 0.435 185 L N 1.278 122.536 121.223 0.059 0.000 2.010 185 L HA -0.222 4.118 4.340 -0.000 0.000 0.219 185 L C 1.851 178.730 176.870 0.016 0.000 1.077 185 L CA 1.688 56.552 54.840 0.040 0.000 0.773 185 L CB -0.634 41.444 42.059 0.032 0.000 0.892 185 L HN 0.025 nan 8.230 nan 0.000 0.436 186 V N -0.957 118.965 119.914 0.014 0.000 2.323 186 V HA -0.295 3.825 4.120 -0.000 0.000 0.244 186 V C 2.530 178.616 176.094 -0.014 0.000 1.041 186 V CA 2.105 64.404 62.300 -0.001 0.000 1.025 186 V CB -0.318 31.506 31.823 0.003 0.000 0.656 186 V HN 0.464 nan 8.190 nan 0.000 0.451 187 M N -0.649 118.949 119.600 -0.004 0.000 2.213 187 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 187 M C 2.192 178.457 176.300 -0.058 0.000 1.062 187 M CA 1.908 57.199 55.300 -0.016 0.000 1.105 187 M CB -0.373 32.233 32.600 0.009 0.000 1.385 187 M HN 0.434 nan 8.290 nan 0.000 0.417 188 A N 0.373 123.161 122.820 -0.054 0.000 1.840 188 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 188 A C 2.008 179.464 177.584 -0.214 0.000 1.198 188 A CA 1.416 53.367 52.037 -0.143 0.000 0.608 188 A CB -0.528 18.467 19.000 -0.009 0.000 0.839 188 A HN 0.333 nan 8.150 nan 0.000 0.443 189 K N -0.373 119.962 120.400 -0.108 0.000 2.066 189 K HA -0.324 3.996 4.320 -0.000 0.000 0.221 189 K C 1.699 178.232 176.600 -0.111 0.000 1.056 189 K CA 2.316 58.548 56.287 -0.092 0.000 0.950 189 K CB -0.617 31.855 32.500 -0.048 0.000 0.726 189 K HN 0.518 nan 8.250 nan 0.000 0.456 190 D N -0.597 119.748 120.400 -0.091 0.000 2.191 190 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 190 D C 2.014 178.243 176.300 -0.117 0.000 1.003 190 D CA 1.522 55.472 54.000 -0.083 0.000 0.867 190 D CB 0.054 40.818 40.800 -0.060 0.000 0.926 190 D HN 0.088 nan 8.370 nan 0.000 0.450 191 R N 0.114 120.494 120.500 -0.199 0.000 2.066 191 R HA 0.110 4.450 4.340 -0.000 0.000 0.224 191 R C 2.136 178.271 176.300 -0.275 0.000 1.122 191 R CA 0.623 56.569 56.100 -0.256 0.000 0.974 191 R CB -0.827 29.227 30.300 -0.410 0.000 0.871 191 R HN 0.221 nan 8.270 nan 0.000 0.435 192 L N 0.702 121.710 121.223 -0.358 0.000 1.976 192 L HA -0.386 3.954 4.340 -0.000 0.000 0.223 192 L C 2.090 178.907 176.870 -0.088 0.000 1.081 192 L CA 2.131 56.854 54.840 -0.196 0.000 0.784 192 L CB -0.460 41.515 42.059 -0.139 0.000 0.896 192 L HN 0.402 nan 8.230 nan 0.000 0.438 193 Q N -0.665 119.088 119.800 -0.079 0.000 1.800 193 Q HA -0.332 4.008 4.340 -0.000 0.000 0.292 193 Q C 2.015 177.989 176.000 -0.043 0.000 1.027 193 Q CA 2.169 57.943 55.803 -0.050 0.000 0.890 193 Q CB -0.804 27.906 28.738 -0.046 0.000 0.968 193 Q HN 0.464 nan 8.270 nan 0.000 0.415 194 L N 0.506 121.700 121.223 -0.047 0.000 2.349 194 L HA -0.224 4.116 4.340 -0.000 0.000 0.224 194 L C 0.843 177.702 176.870 -0.019 0.000 1.102 194 L CA 1.987 56.807 54.840 -0.033 0.000 0.833 194 L CB -1.080 40.954 42.059 -0.040 0.000 0.903 194 L HN 0.447 nan 8.230 nan 0.000 0.450 195 L N 0.000 121.213 121.223 -0.017 0.000 2.949 195 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 195 L CA 0.000 54.843 54.840 0.005 0.000 0.813 195 L CB 0.000 42.073 42.059 0.023 0.000 0.961 195 L HN 0.000 nan 8.230 nan 0.000 0.502