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 1di2_1_A DATA FIRST_RESID 112 DATA SEQUENCE MPVGSLQELA VQKGWRLPEY TVAQESGPPH KREFTITCRV ETFVETGSGT DATA SEQUENCE SKQVAKRVAA EKLLTKFKT 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 112 M HA 0.000 nan 4.480 nan 0.000 0.000 112 M C 0.000 176.298 176.300 -0.003 0.000 0.000 112 M CA 0.000 55.295 55.300 -0.009 0.000 0.000 112 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 113 P HA -0.065 nan 4.420 nan 0.000 0.214 113 P C 1.474 178.791 177.300 0.028 0.000 1.163 113 P CA 1.728 64.838 63.100 0.017 0.000 0.883 113 P CB -0.030 31.686 31.700 0.026 0.000 0.788 114 V N 0.127 120.054 119.914 0.022 0.000 2.282 114 V HA -0.241 3.871 4.120 -0.014 0.000 0.249 114 V C 2.581 178.695 176.094 0.034 0.000 1.057 114 V CA 2.578 64.900 62.300 0.037 0.000 1.032 114 V CB -1.967 29.819 31.823 -0.062 0.000 0.645 114 V HN 0.216 nan 8.190 nan 0.000 0.447 115 G N -0.930 107.872 108.800 0.002 0.000 2.402 115 G HA2 -0.212 3.740 3.960 -0.014 0.000 0.216 115 G HA3 -0.212 3.740 3.960 -0.014 0.000 0.216 115 G C 1.831 176.725 174.900 -0.010 0.000 1.162 115 G CA 1.073 46.171 45.100 -0.004 0.000 0.777 115 G HN 0.514 nan 8.290 nan 0.000 0.539 116 S N 0.195 115.888 115.700 -0.012 0.000 2.382 116 S HA -0.086 4.376 4.470 -0.014 0.000 0.228 116 S C 2.138 176.708 174.600 -0.051 0.000 1.027 116 S CA 1.047 59.230 58.200 -0.029 0.000 0.991 116 S CB -0.215 62.973 63.200 -0.019 0.000 0.823 116 S HN 0.262 nan 8.310 nan 0.000 0.469 117 L N 1.924 123.133 121.223 -0.024 0.000 2.056 117 L HA -0.042 4.290 4.340 -0.014 0.000 0.207 117 L C 2.381 179.231 176.870 -0.033 0.000 1.078 117 L CA 1.808 56.624 54.840 -0.040 0.000 0.749 117 L CB -0.828 41.246 42.059 0.024 0.000 0.901 117 L HN 0.302 nan 8.230 nan 0.000 0.433 118 Q N -0.501 119.305 119.800 0.009 0.000 2.084 118 Q HA -0.258 4.073 4.340 -0.014 0.000 0.202 118 Q C 2.054 178.030 176.000 -0.040 0.000 0.978 118 Q CA 2.167 57.977 55.803 0.012 0.000 0.844 118 Q CB -0.142 28.615 28.738 0.031 0.000 0.898 118 Q HN 0.664 nan 8.270 nan 0.000 0.426 119 E N 0.131 120.295 120.200 -0.060 0.000 2.110 119 E HA -0.204 4.137 4.350 -0.014 0.000 0.193 119 E C 2.028 178.534 176.600 -0.156 0.000 0.988 119 E CA 1.033 57.380 56.400 -0.088 0.000 0.804 119 E CB -0.123 29.534 29.700 -0.072 0.000 0.745 119 E HN 0.289 nan 8.360 nan 0.000 0.458 120 L N 1.154 122.253 121.223 -0.207 0.000 1.989 120 L HA -0.198 4.134 4.340 -0.014 0.000 0.211 120 L C 2.237 178.812 176.870 -0.491 0.000 1.071 120 L CA 2.285 56.901 54.840 -0.373 0.000 0.749 120 L CB -0.825 40.953 42.059 -0.467 0.000 0.890 120 L HN 0.053 nan 8.230 nan 0.000 0.431 121 A N -1.012 121.623 122.820 -0.308 0.000 1.873 121 A HA -0.202 4.110 4.320 -0.014 0.000 0.218 121 A C 2.282 179.746 177.584 -0.200 0.000 1.193 121 A CA 2.419 54.351 52.037 -0.174 0.000 0.629 121 A CB -1.319 17.755 19.000 0.123 0.000 0.826 121 A HN 0.352 nan 8.150 nan 0.000 0.447 122 V N 0.347 120.183 119.914 -0.129 0.000 2.407 122 V HA -0.269 3.843 4.120 -0.014 0.000 0.248 122 V C 2.792 178.797 176.094 -0.149 0.000 1.055 122 V CA 2.205 64.446 62.300 -0.097 0.000 1.049 122 V CB -0.708 31.078 31.823 -0.062 0.000 0.662 122 V HN 0.734 nan 8.190 nan 0.000 0.455 123 Q N 0.121 119.795 119.800 -0.209 0.000 2.119 123 Q HA -0.186 4.146 4.340 -0.014 0.000 0.201 123 Q C 2.096 177.930 176.000 -0.276 0.000 0.972 123 Q CA 1.332 57.011 55.803 -0.208 0.000 0.847 123 Q CB -0.060 28.557 28.738 -0.201 0.000 0.903 123 Q HN 0.453 nan 8.270 nan 0.000 0.433 124 K N -0.620 119.483 120.400 -0.494 0.000 2.432 124 K HA 0.029 4.341 4.320 -0.014 0.000 0.196 124 K C 0.996 177.353 176.600 -0.405 0.000 1.038 124 K CA 0.831 56.716 56.287 -0.670 0.000 0.986 124 K CB 0.073 31.547 32.500 -1.710 0.000 0.782 124 K HN 0.433 nan 8.250 nan 0.000 0.485 125 G N 1.280 109.942 108.800 -0.231 0.000 2.137 125 G HA2 -0.166 3.786 3.960 -0.014 0.000 0.237 125 G HA3 -0.166 3.786 3.960 -0.014 0.000 0.237 125 G C -0.402 174.599 174.900 0.169 0.000 1.002 125 G CA -0.143 44.947 45.100 -0.018 0.000 0.702 125 G HN 0.061 nan 8.290 nan 0.000 0.515 126 W N 0.478 121.776 121.300 -0.003 0.000 2.375 126 W HA 0.675 5.326 4.660 -0.014 0.000 0.336 126 W C 1.047 177.563 176.519 -0.005 0.000 1.160 126 W CA -1.729 55.617 57.345 0.001 0.000 1.266 126 W CB 0.378 29.839 29.460 0.002 0.000 1.195 126 W HN 0.082 nan 8.180 nan 0.000 0.599 127 R N 1.212 121.842 120.500 0.217 0.000 2.694 127 R HA 0.203 4.535 4.340 -0.014 0.000 0.268 127 R C 0.301 176.677 176.300 0.127 0.000 1.061 127 R CA -0.607 55.565 56.100 0.120 0.000 1.133 127 R CB 0.198 30.536 30.300 0.064 0.000 1.020 127 R HN 0.286 nan 8.270 nan 0.000 0.475 128 L N 3.225 124.501 121.223 0.087 0.000 2.483 128 L HA 0.084 4.415 4.340 -0.014 0.000 0.275 128 L C -1.808 175.093 176.870 0.051 0.000 1.220 128 L CA -1.530 53.357 54.840 0.079 0.000 0.833 128 L CB -0.082 42.017 42.059 0.066 0.000 1.102 128 L HN 0.305 nan 8.230 nan 0.000 0.490 129 P HA 0.047 nan 4.420 nan 0.000 0.266 129 P C -1.184 176.040 177.300 -0.127 0.000 1.195 129 P CA 0.114 63.157 63.100 -0.095 0.000 0.768 129 P CB 0.440 32.060 31.700 -0.133 0.000 0.838 130 E N 1.808 121.868 120.200 -0.234 0.000 2.176 130 E HA 0.329 4.670 4.350 -0.014 0.000 0.267 130 E C -1.017 175.426 176.600 -0.262 0.000 0.893 130 E CA -0.516 55.806 56.400 -0.131 0.000 0.761 130 E CB 1.008 30.671 29.700 -0.060 0.000 1.133 130 E HN 0.399 nan 8.360 nan 0.000 0.409 131 Y N 0.922 121.231 120.300 0.015 0.000 2.352 131 Y HA 0.376 4.921 4.550 -0.008 0.000 0.339 131 Y C 0.395 176.305 175.900 0.015 0.000 0.992 131 Y CA -0.687 57.422 58.100 0.015 0.000 1.100 131 Y CB 2.112 40.577 38.460 0.009 0.000 1.192 131 Y HN 0.379 nan 8.280 nan 0.000 0.458 132 T N -1.054 113.593 114.554 0.154 0.000 2.912 132 T HA 0.604 4.946 4.350 -0.014 0.000 0.299 132 T C -1.128 173.633 174.700 0.103 0.000 1.052 132 T CA -0.941 61.220 62.100 0.102 0.000 0.996 132 T CB 1.152 70.056 68.868 0.060 0.000 1.070 132 T HN 0.284 nan 8.240 nan 0.000 0.465 133 V N 2.998 122.968 119.914 0.092 0.000 2.405 133 V HA 0.490 4.602 4.120 -0.014 0.000 0.264 133 V C 1.402 177.548 176.094 0.087 0.000 1.048 133 V CA 0.163 62.527 62.300 0.107 0.000 0.966 133 V CB 0.134 32.029 31.823 0.121 0.000 1.015 133 V HN 1.209 nan 8.190 nan 0.000 0.477 134 A N 4.279 127.149 122.820 0.083 0.000 2.095 134 A HA 0.274 4.586 4.320 -0.014 0.000 0.212 134 A C 0.824 178.435 177.584 0.044 0.000 1.162 134 A CA 0.553 52.624 52.037 0.056 0.000 0.753 134 A CB 0.237 19.266 19.000 0.049 0.000 0.840 134 A HN 0.709 nan 8.150 nan 0.000 0.468 135 Q N -0.755 119.077 119.800 0.054 0.000 2.479 135 Q HA 0.468 4.800 4.340 -0.014 0.000 0.276 135 Q C -2.152 173.840 176.000 -0.013 0.000 0.989 135 Q CA -0.196 55.615 55.803 0.014 0.000 0.864 135 Q CB 1.219 29.952 28.738 -0.008 0.000 1.444 135 Q HN 0.343 nan 8.270 nan 0.000 0.388 136 E N 1.197 121.343 120.200 -0.089 0.000 2.260 136 E HA 0.736 5.078 4.350 -0.014 0.000 0.266 136 E C -1.442 174.997 176.600 -0.268 0.000 0.887 136 E CA -0.464 55.771 56.400 -0.274 0.000 0.777 136 E CB 1.917 31.553 29.700 -0.107 0.000 1.205 136 E HN 0.687 nan 8.360 nan 0.000 0.414 137 S N 1.238 116.713 115.700 -0.375 0.000 2.688 137 S HA 0.930 5.392 4.470 -0.014 0.000 0.275 137 S C 0.158 174.607 174.600 -0.251 0.000 1.175 137 S CA -0.331 57.724 58.200 -0.241 0.000 0.818 137 S CB 1.704 64.808 63.200 -0.161 0.000 1.157 137 S HN 0.971 nan 8.310 nan 0.000 0.482 138 G N 0.673 109.371 108.800 -0.170 0.000 2.746 138 G HA2 0.087 4.039 3.960 -0.014 0.000 0.685 138 G HA3 0.087 4.039 3.960 -0.014 0.000 0.685 138 G C -3.065 171.737 174.900 -0.163 0.000 1.350 138 G CA -0.419 44.584 45.100 -0.162 0.000 0.837 138 G HN 0.832 nan 8.290 nan 0.000 0.564 139 P HA 0.259 nan 4.420 nan 0.000 0.272 139 P C -2.015 175.158 177.300 -0.212 0.000 1.230 139 P CA -0.984 61.995 63.100 -0.201 0.000 0.788 139 P CB 0.655 32.166 31.700 -0.314 0.000 0.949 140 P HA -0.191 nan 4.420 nan 0.000 0.216 140 P C 1.342 178.659 177.300 0.029 0.000 1.150 140 P CA 1.714 64.826 63.100 0.021 0.000 0.843 140 P CB -0.468 31.291 31.700 0.097 0.000 0.787 141 H N -1.905 117.174 119.070 0.016 0.000 2.539 141 H HA 0.258 4.805 4.556 -0.014 0.000 0.267 141 H C 0.626 175.967 175.328 0.021 0.000 0.982 141 H CA 0.561 56.622 56.048 0.021 0.000 1.146 141 H CB 0.017 29.787 29.762 0.014 0.000 1.382 141 H HN 0.141 nan 8.280 nan 0.000 0.577 142 K N 1.260 121.458 120.400 -0.336 0.000 3.306 142 K HA 0.164 4.476 4.320 -0.014 0.000 0.169 142 K C -0.595 175.901 176.600 -0.173 0.000 1.110 142 K CA -0.489 55.678 56.287 -0.200 0.000 0.783 142 K CB 0.982 33.346 32.500 -0.227 0.000 0.958 142 K HN -0.057 nan 8.250 nan 0.000 0.581 143 R N 0.967 121.401 120.500 -0.111 0.000 2.637 143 R HA 0.258 4.590 4.340 -0.014 0.000 0.269 143 R C -0.380 175.810 176.300 -0.184 0.000 1.089 143 R CA -0.136 55.853 56.100 -0.186 0.000 1.177 143 R CB 1.024 31.237 30.300 -0.144 0.000 1.091 143 R HN 0.520 nan 8.270 nan 0.000 0.540 144 E N 0.977 120.942 120.200 -0.392 0.000 2.308 144 E HA 0.384 4.726 4.350 -0.014 0.000 0.275 144 E C -1.483 174.808 176.600 -0.514 0.000 0.890 144 E CA -0.453 55.799 56.400 -0.247 0.000 0.754 144 E CB 1.201 30.818 29.700 -0.137 0.000 1.207 144 E HN 0.226 nan 8.360 nan 0.000 0.426 145 F N 0.830 120.777 119.950 -0.005 0.000 2.546 145 F HA 0.469 4.990 4.527 -0.009 0.000 0.320 145 F C 0.096 175.902 175.800 0.009 0.000 1.076 145 F CA -0.536 57.465 58.000 0.002 0.000 0.928 145 F CB 2.535 41.536 39.000 0.002 0.000 1.189 145 F HN 0.165 nan 8.300 nan 0.000 0.465 146 T N 3.895 118.551 114.554 0.169 0.000 2.841 146 T HA 0.652 4.994 4.350 -0.014 0.000 0.285 146 T C -0.603 174.175 174.700 0.131 0.000 0.991 146 T CA -0.424 61.745 62.100 0.116 0.000 0.966 146 T CB 0.960 69.865 68.868 0.060 0.000 0.962 146 T HN 0.313 nan 8.240 nan 0.000 0.438 147 I N 2.265 122.911 120.570 0.125 0.000 2.509 147 I HA 0.388 4.550 4.170 -0.014 0.000 0.293 147 I C 0.085 176.276 176.117 0.122 0.000 1.020 147 I CA -0.771 60.609 61.300 0.134 0.000 1.088 147 I CB 2.314 40.406 38.000 0.153 0.000 1.267 147 I HN 0.477 nan 8.210 nan 0.000 0.430 148 T N 4.284 118.901 114.554 0.105 0.000 2.795 148 T HA 0.216 4.557 4.350 -0.014 0.000 0.282 148 T C -0.732 173.984 174.700 0.026 0.000 0.980 148 T CA -0.292 61.845 62.100 0.061 0.000 1.012 148 T CB 1.080 69.969 68.868 0.034 0.000 0.936 148 T HN 0.614 nan 8.240 nan 0.000 0.457 149 C N 5.725 125.007 119.300 -0.030 0.000 2.281 149 C HA 0.655 5.107 4.460 -0.014 0.000 0.323 149 C C -0.145 174.740 174.990 -0.174 0.000 1.270 149 C CA -0.756 58.123 59.018 -0.232 0.000 1.559 149 C CB -0.734 26.885 27.740 -0.203 0.000 2.239 149 C HN 0.896 nan 8.230 nan 0.000 0.488 150 R N 4.131 124.501 120.500 -0.217 0.000 2.437 150 R HA 0.813 5.144 4.340 -0.014 0.000 0.310 150 R C -1.409 174.815 176.300 -0.127 0.000 0.955 150 R CA -0.477 55.552 56.100 -0.119 0.000 0.851 150 R CB 2.133 32.381 30.300 -0.087 0.000 1.161 150 R HN 0.564 nan 8.270 nan 0.000 0.446 151 V N 3.030 122.908 119.914 -0.060 0.000 2.891 151 V HA 0.196 4.308 4.120 -0.014 0.000 0.304 151 V C 0.364 176.394 176.094 -0.106 0.000 1.171 151 V CA -0.183 62.085 62.300 -0.052 0.000 0.943 151 V CB 1.550 33.371 31.823 -0.004 0.000 1.037 151 V HN 1.027 nan 8.190 nan 0.000 0.427 152 E N 2.841 122.894 120.200 -0.244 0.000 3.296 152 E HA -0.326 4.015 4.350 -0.014 0.000 0.422 152 E C 0.791 177.181 176.600 -0.351 0.000 1.557 152 E CA 2.424 58.518 56.400 -0.510 0.000 1.302 152 E CB -1.210 27.704 29.700 -1.311 0.000 1.497 152 E HN 0.826 nan 8.360 nan 0.000 0.467 153 T N 0.325 114.610 114.554 -0.448 0.000 3.085 153 T HA 0.327 4.668 4.350 -0.014 0.000 0.264 153 T C -0.466 173.928 174.700 -0.510 0.000 1.019 153 T CA -0.125 61.699 62.100 -0.461 0.000 0.910 153 T CB -0.142 68.411 68.868 -0.525 0.000 1.059 153 T HN 0.146 nan 8.240 nan 0.000 0.542 154 F N 1.124 120.962 119.950 -0.186 0.000 2.399 154 F HA 0.676 5.197 4.527 -0.011 0.000 0.328 154 F C -0.037 175.708 175.800 -0.091 0.000 1.084 154 F CA -1.137 56.803 58.000 -0.101 0.000 1.053 154 F CB 1.343 40.309 39.000 -0.058 0.000 1.209 154 F HN -0.279 nan 8.300 nan 0.000 0.502 155 V N 1.827 121.816 119.914 0.125 0.000 2.612 155 V HA 0.494 4.605 4.120 -0.014 0.000 0.301 155 V C -0.730 175.405 176.094 0.067 0.000 1.059 155 V CA -0.662 61.669 62.300 0.052 0.000 0.886 155 V CB 1.705 33.533 31.823 0.007 0.000 1.007 155 V HN 0.656 nan 8.190 nan 0.000 0.426 156 E N 1.782 122.012 120.200 0.049 0.000 2.408 156 E HA 0.709 5.050 4.350 -0.014 0.000 0.275 156 E C -0.793 175.836 176.600 0.047 0.000 0.935 156 E CA -0.424 56.010 56.400 0.055 0.000 0.775 156 E CB 2.814 32.554 29.700 0.067 0.000 1.277 156 E HN 0.879 nan 8.360 nan 0.000 0.455 157 T N -1.686 112.899 114.554 0.052 0.000 2.887 157 T HA 0.869 5.210 4.350 -0.014 0.000 0.288 157 T C 0.068 174.807 174.700 0.065 0.000 1.021 157 T CA -0.838 61.296 62.100 0.057 0.000 1.000 157 T CB 1.861 70.757 68.868 0.046 0.000 1.034 157 T HN 0.410 nan 8.240 nan 0.000 0.467 158 G N 0.649 109.496 108.800 0.078 0.000 2.667 158 G HA2 0.621 4.573 3.960 -0.014 0.000 0.298 158 G HA3 0.621 4.573 3.960 -0.014 0.000 0.298 158 G C -1.275 173.673 174.900 0.079 0.000 1.377 158 G CA -0.818 44.328 45.100 0.076 0.000 0.964 158 G HN 0.851 nan 8.290 nan 0.000 0.493 159 S N -1.310 114.431 115.700 0.069 0.000 2.599 159 S HA 0.973 5.435 4.470 -0.014 0.000 0.287 159 S C 0.061 174.707 174.600 0.077 0.000 1.105 159 S CA -0.116 58.130 58.200 0.077 0.000 0.899 159 S CB 2.154 65.385 63.200 0.051 0.000 1.100 159 S HN 1.594 nan 8.310 nan 0.000 0.482 160 G N 0.012 108.875 108.800 0.105 0.000 2.495 160 G HA2 0.411 4.363 3.960 -0.014 0.000 0.294 160 G HA3 0.411 4.363 3.960 -0.014 0.000 0.294 160 G C 0.335 175.325 174.900 0.151 0.000 1.397 160 G CA 0.040 45.199 45.100 0.099 0.000 0.790 160 G HN 0.699 nan 8.290 nan 0.000 0.486 161 T N -2.107 112.519 114.554 0.120 0.000 3.072 161 T HA 0.308 4.649 4.350 -0.014 0.000 0.266 161 T C 1.053 175.896 174.700 0.238 0.000 1.127 161 T CA 1.450 63.638 62.100 0.147 0.000 1.107 161 T CB -0.439 68.478 68.868 0.082 0.000 0.910 161 T HN 1.715 nan 8.240 nan 0.000 0.513 162 S N -1.047 114.759 115.700 0.177 0.000 2.570 162 S HA 0.501 4.963 4.470 -0.014 0.000 0.270 162 S C 0.253 174.749 174.600 -0.173 0.000 1.149 162 S CA -1.215 56.973 58.200 -0.021 0.000 0.837 162 S CB 2.068 65.225 63.200 -0.070 0.000 1.124 162 S HN 0.036 nan 8.310 nan 0.000 0.465 163 K N 0.580 120.643 120.400 -0.562 0.000 2.152 163 K HA -0.188 4.123 4.320 -0.014 0.000 0.206 163 K C 2.178 178.665 176.600 -0.188 0.000 1.048 163 K CA 1.745 57.797 56.287 -0.392 0.000 0.933 163 K CB -0.226 31.985 32.500 -0.481 0.000 0.721 163 K HN 0.750 nan 8.250 nan 0.000 0.447 164 Q N 0.988 120.682 119.800 -0.176 0.000 2.046 164 Q HA -0.151 4.181 4.340 -0.014 0.000 0.200 164 Q C 2.015 177.965 176.000 -0.082 0.000 0.975 164 Q CA 1.505 57.232 55.803 -0.126 0.000 0.836 164 Q CB 0.061 28.735 28.738 -0.108 0.000 0.896 164 Q HN 0.085 nan 8.270 nan 0.000 0.428 165 V N 1.342 121.226 119.914 -0.049 0.000 2.295 165 V HA -0.257 3.855 4.120 -0.014 0.000 0.246 165 V C 2.488 178.588 176.094 0.009 0.000 1.049 165 V CA 1.783 64.076 62.300 -0.012 0.000 1.024 165 V CB -1.127 30.704 31.823 0.012 0.000 0.648 165 V HN 0.562 nan 8.190 nan 0.000 0.447 166 A N -0.218 122.620 122.820 0.030 0.000 1.940 166 A HA -0.302 4.010 4.320 -0.014 0.000 0.219 166 A C 2.348 179.964 177.584 0.053 0.000 1.176 166 A CA 2.329 54.405 52.037 0.065 0.000 0.631 166 A CB -0.521 18.549 19.000 0.116 0.000 0.814 166 A HN 0.550 nan 8.150 nan 0.000 0.446 167 K N -0.544 119.856 120.400 -0.001 0.000 2.057 167 K HA -0.161 4.151 4.320 -0.014 0.000 0.207 167 K C 2.325 178.918 176.600 -0.011 0.000 1.049 167 K CA 1.449 57.713 56.287 -0.039 0.000 0.931 167 K CB -0.201 32.161 32.500 -0.230 0.000 0.714 167 K HN 0.440 nan 8.250 nan 0.000 0.440 168 R N 0.289 120.773 120.500 -0.027 0.000 2.081 168 R HA -0.095 4.237 4.340 -0.014 0.000 0.235 168 R C 2.111 178.434 176.300 0.039 0.000 1.131 168 R CA 1.405 57.503 56.100 -0.004 0.000 0.960 168 R CB -0.116 30.175 30.300 -0.015 0.000 0.856 168 R HN 0.066 nan 8.270 nan 0.000 0.436 169 V N 0.897 120.837 119.914 0.045 0.000 2.343 169 V HA -0.219 3.893 4.120 -0.014 0.000 0.247 169 V C 2.444 178.584 176.094 0.076 0.000 1.051 169 V CA 1.901 64.234 62.300 0.055 0.000 1.036 169 V CB -0.686 31.168 31.823 0.051 0.000 0.654 169 V HN 0.526 nan 8.190 nan 0.000 0.451 170 A N 0.012 122.895 122.820 0.106 0.000 1.902 170 A HA -0.124 4.188 4.320 -0.014 0.000 0.217 170 A C 2.418 180.086 177.584 0.140 0.000 1.181 170 A CA 2.145 54.260 52.037 0.130 0.000 0.623 170 A CB -0.761 18.352 19.000 0.188 0.000 0.818 170 A HN 0.568 nan 8.150 nan 0.000 0.443 171 A N -0.183 122.750 122.820 0.189 0.000 1.898 171 A HA -0.149 4.163 4.320 -0.014 0.000 0.216 171 A C 1.911 179.545 177.584 0.083 0.000 1.181 171 A CA 1.572 53.710 52.037 0.168 0.000 0.620 171 A CB -0.525 18.597 19.000 0.204 0.000 0.819 171 A HN 0.636 nan 8.150 nan 0.000 0.442 172 E N -0.032 120.209 120.200 0.068 0.000 2.077 172 E HA -0.192 4.150 4.350 -0.014 0.000 0.193 172 E C 2.028 178.657 176.600 0.049 0.000 0.989 172 E CA 1.332 57.761 56.400 0.049 0.000 0.800 172 E CB -0.170 29.555 29.700 0.041 0.000 0.746 172 E HN 0.568 nan 8.360 nan 0.000 0.452 173 K N 0.668 121.101 120.400 0.055 0.000 2.097 173 K HA -0.120 4.192 4.320 -0.014 0.000 0.206 173 K C 2.287 178.919 176.600 0.054 0.000 1.049 173 K CA 0.711 57.031 56.287 0.054 0.000 0.933 173 K CB -0.149 32.386 32.500 0.058 0.000 0.717 173 K HN 0.099 nan 8.250 nan 0.000 0.442 174 L N 1.232 122.481 121.223 0.042 0.000 2.093 174 L HA -0.160 4.172 4.340 -0.014 0.000 0.208 174 L C 2.050 178.902 176.870 -0.031 0.000 1.085 174 L CA 1.065 55.908 54.840 0.006 0.000 0.755 174 L CB -0.061 41.984 42.059 -0.022 0.000 0.904 174 L HN 0.151 nan 8.230 nan 0.000 0.435 175 L N -1.198 120.027 121.223 0.004 0.000 2.093 175 L HA -0.204 4.127 4.340 -0.014 0.000 0.208 175 L C 2.426 179.361 176.870 0.108 0.000 1.085 175 L CA 1.603 56.473 54.840 0.050 0.000 0.755 175 L CB -0.795 41.288 42.059 0.040 0.000 0.904 175 L HN 0.230 nan 8.230 nan 0.000 0.435 176 T N -0.800 113.796 114.554 0.071 0.000 2.821 176 T HA -0.204 4.137 4.350 -0.014 0.000 0.267 176 T C 1.933 176.675 174.700 0.070 0.000 1.046 176 T CA 1.219 63.357 62.100 0.064 0.000 1.139 176 T CB -0.021 68.877 68.868 0.050 0.000 0.871 176 T HN 0.225 nan 8.240 nan 0.000 0.454 177 K N -0.038 120.414 120.400 0.087 0.000 2.217 177 K HA -0.010 4.301 4.320 -0.014 0.000 0.202 177 K C 1.943 178.641 176.600 0.165 0.000 1.051 177 K CA 0.684 57.052 56.287 0.135 0.000 0.952 177 K CB -0.190 32.429 32.500 0.198 0.000 0.736 177 K HN 0.311 nan 8.250 nan 0.000 0.453 178 F N 1.854 121.744 119.950 -0.100 0.000 2.163 178 F HA -0.054 4.466 4.527 -0.012 0.000 0.297 178 F C 1.516 177.332 175.800 0.027 0.000 1.094 178 F CA 1.439 59.343 58.000 -0.159 0.000 1.290 178 F CB 0.084 38.872 39.000 -0.353 0.000 1.017 178 F HN -0.130 nan 8.300 nan 0.000 0.483 179 K N -0.083 120.229 120.400 -0.147 0.000 2.283 179 K HA -0.026 4.286 4.320 -0.014 0.000 0.202 179 K C 1.002 177.508 176.600 -0.157 0.000 1.048 179 K CA 1.010 57.173 56.287 -0.206 0.000 0.948 179 K CB -0.411 32.071 32.500 -0.030 0.000 0.742 179 K HN 0.224 nan 8.250 nan 0.000 0.458 180 T N 0.000 114.511 114.554 -0.071 0.000 3.816 180 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 180 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 180 T CB 0.000 68.883 68.868 0.025 0.000 0.612 180 T HN 0.000 nan 8.240 nan 0.000 0.658