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 2hd0_1_L DATA FIRST_RESID 2 DATA SEQUENCE SHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXQASLLKVP DATA SEQUENCE YFVRVQGLLR ICALARKIAG GHYVQMAIIK LGALTGTYVY NHLTPLRDWA DATA SEQUENCE HNGLRDLAVA VEPVVFSRME TKLITWGADT AACGDIINGL PVSARRGQEI DATA SEQUENCE LLGPADGMVS KGWRLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.661 174.600 0.102 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.256 63.200 0.094 0.000 0.593 3 H N 2.456 121.545 119.070 0.031 0.000 2.352 3 H HA 0.248 4.804 4.556 0.000 0.000 0.299 3 H C 1.058 176.391 175.328 0.009 0.000 1.097 3 H CA 2.094 58.152 56.048 0.016 0.000 1.311 3 H CB -0.164 29.605 29.762 0.012 0.000 1.377 3 H HN 0.297 nan 8.280 nan 0.000 0.504 95 A N 1.851 124.635 122.820 -0.060 0.000 3.091 95 A HA 0.439 4.759 4.320 0.000 0.000 0.264 95 A C 0.273 177.850 177.584 -0.011 0.000 1.673 95 A CA -0.104 51.892 52.037 -0.068 0.000 1.362 95 A CB -0.342 18.605 19.000 -0.088 0.000 1.137 95 A HN 0.502 nan 8.150 nan 0.000 0.617 96 S N 0.240 115.946 115.700 0.010 0.000 2.578 96 S HA 0.556 5.026 4.470 0.000 0.000 0.283 96 S C 0.706 175.315 174.600 0.016 0.000 1.195 96 S CA -0.759 57.456 58.200 0.026 0.000 1.050 96 S CB 1.023 64.258 63.200 0.057 0.000 1.012 96 S HN 0.394 nan 8.310 nan 0.000 0.511 97 L N 0.907 122.136 121.223 0.009 0.000 2.478 97 L HA 0.238 4.578 4.340 0.000 0.000 0.223 97 L C 0.062 176.938 176.870 0.011 0.000 1.140 97 L CA 0.548 55.391 54.840 0.006 0.000 0.842 97 L CB -0.537 41.520 42.059 -0.003 0.000 0.953 97 L HN 0.519 nan 8.230 nan 0.000 0.452 98 L N 0.211 121.445 121.223 0.018 0.000 2.329 98 L HA 0.288 4.628 4.340 0.000 0.000 0.279 98 L C 0.345 177.235 176.870 0.034 0.000 1.014 98 L CA -0.494 54.358 54.840 0.021 0.000 0.814 98 L CB 1.925 43.994 42.059 0.017 0.000 1.257 98 L HN -0.058 nan 8.230 nan 0.000 0.424 99 K N 3.017 123.436 120.400 0.031 0.000 3.006 99 K HA 0.271 4.591 4.320 0.000 0.000 0.265 99 K C -0.904 175.721 176.600 0.042 0.000 1.279 99 K CA -0.092 56.218 56.287 0.039 0.000 1.229 99 K CB -0.068 32.451 32.500 0.032 0.000 1.555 99 K HN 0.253 nan 8.250 nan 0.000 0.300 100 V N 1.571 121.517 119.914 0.052 0.000 2.823 100 V HA 0.275 4.396 4.120 0.000 0.000 0.312 100 V C -2.348 173.802 176.094 0.093 0.000 1.072 100 V CA -2.563 59.770 62.300 0.055 0.000 0.937 100 V CB 1.933 33.779 31.823 0.037 0.000 1.013 100 V HN 0.264 nan 8.190 nan 0.000 0.430 101 P HA 0.049 nan 4.420 nan 0.000 0.268 101 P C 0.187 177.632 177.300 0.242 0.000 1.204 101 P CA 0.095 63.305 63.100 0.183 0.000 0.768 101 P CB 0.308 32.092 31.700 0.141 0.000 0.842 102 Y N 4.233 124.657 120.300 0.206 0.000 2.102 102 Y HA -0.319 4.231 4.550 0.000 0.000 0.280 102 Y C 1.670 177.626 175.900 0.093 0.000 1.178 102 Y CA 1.802 59.969 58.100 0.112 0.000 1.146 102 Y CB -1.064 37.413 38.460 0.030 0.000 0.968 102 Y HN 0.262 nan 8.280 nan 0.000 0.504 103 F N -0.668 119.159 119.950 -0.205 0.000 2.091 103 F HA -0.259 4.268 4.527 0.000 0.000 0.299 103 F C 2.546 178.205 175.800 -0.234 0.000 1.103 103 F CA 1.805 59.642 58.000 -0.272 0.000 1.228 103 F CB -1.435 37.513 39.000 -0.087 0.000 0.984 103 F HN -0.094 nan 8.300 nan 0.000 0.477 104 V N -0.087 119.883 119.914 0.093 0.000 2.427 104 V HA -0.228 3.892 4.120 0.000 0.000 0.248 104 V C 2.425 178.488 176.094 -0.051 0.000 1.051 104 V CA 1.604 63.912 62.300 0.013 0.000 1.048 104 V CB -0.602 31.238 31.823 0.029 0.000 0.666 104 V HN 0.261 nan 8.190 nan 0.000 0.456 105 R N -0.450 120.008 120.500 -0.069 0.000 2.096 105 R HA -0.101 4.239 4.340 0.000 0.000 0.235 105 R C 2.222 178.425 176.300 -0.160 0.000 1.127 105 R CA 1.301 57.350 56.100 -0.085 0.000 0.968 105 R CB -0.374 29.909 30.300 -0.028 0.000 0.861 105 R HN 0.415 nan 8.270 nan 0.000 0.440 106 V N 1.110 120.854 119.914 -0.284 0.000 2.379 106 V HA -0.227 3.893 4.120 0.000 0.000 0.245 106 V C 2.214 178.160 176.094 -0.248 0.000 1.044 106 V CA 1.597 63.709 62.300 -0.312 0.000 1.036 106 V CB -0.435 31.111 31.823 -0.462 0.000 0.664 106 V HN 0.357 nan 8.190 nan 0.000 0.453 107 Q N 0.296 119.983 119.800 -0.188 0.000 2.061 107 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 107 Q C 2.400 178.322 176.000 -0.130 0.000 0.984 107 Q CA 1.844 57.564 55.803 -0.139 0.000 0.846 107 Q CB -0.601 28.091 28.738 -0.076 0.000 0.902 107 Q HN 0.704 nan 8.270 nan 0.000 0.421 108 G N 1.185 109.919 108.800 -0.109 0.000 2.402 108 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 108 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 108 G C 1.361 176.193 174.900 -0.113 0.000 1.162 108 G CA 0.239 45.285 45.100 -0.090 0.000 0.777 108 G HN 0.161 nan 8.290 nan 0.000 0.539 109 L N 0.624 121.759 121.223 -0.147 0.000 1.976 109 L HA 0.067 4.407 4.340 0.000 0.000 0.209 109 L C 2.856 179.589 176.870 -0.227 0.000 1.071 109 L CA 1.575 56.314 54.840 -0.168 0.000 0.746 109 L CB -0.978 40.968 42.059 -0.188 0.000 0.890 109 L HN 0.231 nan 8.230 nan 0.000 0.432 110 L N -0.375 120.644 121.223 -0.340 0.000 2.275 110 L HA -0.196 4.144 4.340 0.000 0.000 0.215 110 L C 3.084 179.816 176.870 -0.230 0.000 1.119 110 L CA 1.040 55.595 54.840 -0.475 0.000 0.790 110 L CB -0.908 40.711 42.059 -0.735 0.000 0.919 110 L HN 0.307 nan 8.230 nan 0.000 0.443 111 R N 0.827 121.239 120.500 -0.147 0.000 2.092 111 R HA -0.078 4.262 4.340 0.000 0.000 0.231 111 R C 1.855 178.133 176.300 -0.038 0.000 1.119 111 R CA 1.722 57.782 56.100 -0.068 0.000 0.970 111 R CB -1.371 28.897 30.300 -0.054 0.000 0.864 111 R HN 0.370 nan 8.270 nan 0.000 0.440 112 I N -0.242 120.295 120.570 -0.054 0.000 2.286 112 I HA -0.250 3.920 4.170 0.000 0.000 0.245 112 I C 2.530 178.649 176.117 0.003 0.000 1.104 112 I CA 0.971 62.256 61.300 -0.025 0.000 1.397 112 I CB -0.350 37.628 38.000 -0.036 0.000 1.072 112 I HN 0.340 nan 8.210 nan 0.000 0.417 113 C N 0.972 120.267 119.300 -0.008 0.000 2.413 113 C HA -0.174 4.286 4.460 0.000 0.000 0.276 113 C C 3.219 178.301 174.990 0.154 0.000 1.248 113 C CA 1.022 60.088 59.018 0.080 0.000 1.742 113 C CB -1.179 26.608 27.740 0.078 0.000 2.017 113 C HN 0.606 nan 8.230 nan 0.000 0.481 114 A N 0.434 123.337 122.820 0.139 0.000 1.986 114 A HA -0.170 4.150 4.320 0.000 0.000 0.220 114 A C 2.007 179.661 177.584 0.116 0.000 1.171 114 A CA 1.568 53.702 52.037 0.162 0.000 0.640 114 A CB -0.674 18.400 19.000 0.123 0.000 0.811 114 A HN 0.691 nan 8.150 nan 0.000 0.451 115 L N -1.713 119.559 121.223 0.082 0.000 2.265 115 L HA -0.133 4.207 4.340 0.000 0.000 0.215 115 L C 2.285 179.201 176.870 0.078 0.000 1.117 115 L CA 0.982 55.860 54.840 0.064 0.000 0.782 115 L CB -0.382 41.702 42.059 0.041 0.000 0.914 115 L HN 0.453 nan 8.230 nan 0.000 0.441 116 A N -0.853 122.029 122.820 0.104 0.000 2.535 116 A HA 0.107 4.427 4.320 0.000 0.000 0.273 116 A C 2.056 179.755 177.584 0.191 0.000 1.267 116 A CA -0.354 51.752 52.037 0.115 0.000 0.940 116 A CB -0.212 18.839 19.000 0.086 0.000 1.101 116 A HN 0.201 nan 8.150 nan 0.000 0.521 117 R N 0.032 120.642 120.500 0.183 0.000 2.105 117 R HA -0.085 4.255 4.340 0.000 0.000 0.239 117 R C 0.362 176.767 176.300 0.174 0.000 1.135 117 R CA 1.630 57.845 56.100 0.192 0.000 0.967 117 R CB -0.027 30.354 30.300 0.135 0.000 0.861 117 R HN 0.171 nan 8.270 nan 0.000 0.442 118 K N 0.576 121.062 120.400 0.144 0.000 3.146 118 K HA 0.275 4.595 4.320 0.000 0.000 0.168 118 K C -1.256 175.416 176.600 0.120 0.000 1.075 118 K CA -0.243 56.095 56.287 0.086 0.000 0.843 118 K CB 0.540 33.045 32.500 0.009 0.000 1.002 118 K HN 0.253 nan 8.250 nan 0.000 0.597 119 I N -2.268 118.427 120.570 0.208 0.000 2.828 119 I HA 0.721 4.891 4.170 0.000 0.000 0.302 119 I C -0.375 175.823 176.117 0.134 0.000 1.101 119 I CA -1.599 59.778 61.300 0.127 0.000 1.031 119 I CB 2.115 40.163 38.000 0.080 0.000 1.231 119 I HN 0.092 nan 8.210 nan 0.000 0.427 120 A N 3.522 126.387 122.820 0.075 0.000 2.545 120 A HA 0.460 4.780 4.320 0.000 0.000 0.253 120 A C 1.369 178.957 177.584 0.007 0.000 1.074 120 A CA 0.801 52.863 52.037 0.041 0.000 0.760 120 A CB -0.946 18.073 19.000 0.033 0.000 1.005 120 A HN 2.075 nan 8.150 nan 0.000 0.506 121 G N 1.874 110.642 108.800 -0.053 0.000 2.179 121 G HA2 -0.170 3.790 3.960 0.000 0.000 0.260 121 G HA3 -0.170 3.790 3.960 0.000 0.000 0.260 121 G C 1.402 176.267 174.900 -0.059 0.000 0.977 121 G CA 0.928 46.033 45.100 0.008 0.000 0.641 121 G HN 1.908 nan 8.290 nan 0.000 0.533 122 G N 0.426 109.069 108.800 -0.262 0.000 2.485 122 G HA2 -0.124 3.836 3.960 0.000 0.000 0.221 122 G HA3 -0.124 3.836 3.960 0.000 0.000 0.221 122 G C 1.209 175.923 174.900 -0.309 0.000 1.115 122 G CA 1.951 46.890 45.100 -0.268 0.000 0.751 122 G HN 1.147 nan 8.290 nan 0.000 0.567 123 H N -2.911 115.640 119.070 -0.864 0.000 2.389 123 H HA 0.024 4.580 4.556 0.000 0.000 0.299 123 H C 2.240 177.466 175.328 -0.170 0.000 1.081 123 H CA 0.871 56.677 56.048 -0.403 0.000 1.345 123 H CB -0.455 29.097 29.762 -0.351 0.000 1.393 123 H HN 0.447 nan 8.280 nan 0.000 0.520 124 Y N 1.184 121.173 120.300 -0.517 0.000 2.163 124 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 124 Y C 2.864 178.611 175.900 -0.255 0.000 1.136 124 Y CA 0.553 58.376 58.100 -0.461 0.000 1.147 124 Y CB 0.029 38.250 38.460 -0.398 0.000 0.987 124 Y HN 0.082 nan 8.280 nan 0.000 0.509 125 V N 0.468 120.387 119.914 0.008 0.000 2.282 125 V HA -0.368 3.752 4.120 0.000 0.000 0.249 125 V C 2.055 178.144 176.094 -0.009 0.000 1.057 125 V CA 2.057 64.354 62.300 -0.006 0.000 1.032 125 V CB -0.777 31.052 31.823 0.010 0.000 0.645 125 V HN 0.494 nan 8.190 nan 0.000 0.447 126 Q N -0.875 118.940 119.800 0.025 0.000 2.124 126 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 126 Q C 2.274 178.295 176.000 0.034 0.000 0.977 126 Q CA 1.917 57.775 55.803 0.091 0.000 0.850 126 Q CB -0.278 28.595 28.738 0.225 0.000 0.901 126 Q HN 0.692 nan 8.270 nan 0.000 0.429 127 M N 0.508 120.036 119.600 -0.121 0.000 2.080 127 M HA -0.187 4.293 4.480 0.000 0.000 0.260 127 M C 2.082 178.177 176.300 -0.341 0.000 1.068 127 M CA 1.890 56.884 55.300 -0.510 0.000 1.109 127 M CB -0.149 31.985 32.600 -0.775 0.000 1.342 127 M HN 0.203 nan 8.290 nan 0.000 0.405 128 A N 0.487 123.184 122.820 -0.204 0.000 1.972 128 A HA -0.098 4.222 4.320 0.000 0.000 0.219 128 A C 1.944 179.484 177.584 -0.074 0.000 1.169 128 A CA 1.518 53.475 52.037 -0.134 0.000 0.635 128 A CB -0.892 18.045 19.000 -0.105 0.000 0.810 128 A HN 0.655 nan 8.150 nan 0.000 0.446 129 I N -0.541 120.002 120.570 -0.044 0.000 2.233 129 I HA -0.196 3.974 4.170 0.000 0.000 0.243 129 I C 2.219 178.326 176.117 -0.016 0.000 1.093 129 I CA 1.147 62.431 61.300 -0.026 0.000 1.380 129 I CB -0.332 37.661 38.000 -0.012 0.000 1.067 129 I HN 0.255 nan 8.210 nan 0.000 0.413 130 I N 0.851 121.444 120.570 0.038 0.000 2.286 130 I HA -0.286 3.884 4.170 0.000 0.000 0.248 130 I C 2.407 178.562 176.117 0.064 0.000 1.115 130 I CA 1.506 62.860 61.300 0.090 0.000 1.392 130 I CB -0.349 37.835 38.000 0.307 0.000 1.065 130 I HN 0.191 nan 8.210 nan 0.000 0.418 131 K N 0.209 120.647 120.400 0.064 0.000 2.103 131 K HA -0.123 4.197 4.320 0.000 0.000 0.204 131 K C 2.019 178.597 176.600 -0.036 0.000 1.052 131 K CA 0.975 57.282 56.287 0.034 0.000 0.945 131 K CB -0.084 32.425 32.500 0.014 0.000 0.722 131 K HN 0.094 nan 8.250 nan 0.000 0.443 132 L N 0.451 121.648 121.223 -0.044 0.000 2.046 132 L HA -0.107 4.233 4.340 0.000 0.000 0.208 132 L C 2.325 179.150 176.870 -0.075 0.000 1.077 132 L CA 1.822 56.630 54.840 -0.054 0.000 0.747 132 L CB -1.020 41.010 42.059 -0.048 0.000 0.896 132 L HN 0.264 nan 8.230 nan 0.000 0.432 133 G N -1.556 107.190 108.800 -0.089 0.000 2.408 133 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 133 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 133 G C 1.708 176.482 174.900 -0.210 0.000 1.150 133 G CA 0.748 45.774 45.100 -0.123 0.000 0.776 133 G HN 0.504 nan 8.290 nan 0.000 0.542 134 A N 0.859 123.507 122.820 -0.287 0.000 1.883 134 A HA 0.009 4.329 4.320 0.000 0.000 0.217 134 A C 2.397 179.814 177.584 -0.278 0.000 1.186 134 A CA 1.357 53.084 52.037 -0.517 0.000 0.624 134 A CB -0.500 18.264 19.000 -0.393 0.000 0.822 134 A HN 0.354 nan 8.150 nan 0.000 0.444 135 L N -0.038 121.100 121.223 -0.141 0.000 2.187 135 L HA -0.152 4.188 4.340 0.000 0.000 0.213 135 L C 2.762 179.594 176.870 -0.065 0.000 1.100 135 L CA 1.724 56.519 54.840 -0.075 0.000 0.765 135 L CB -0.683 41.346 42.059 -0.050 0.000 0.904 135 L HN 0.710 nan 8.230 nan 0.000 0.437 136 T N -3.823 110.682 114.554 -0.080 0.000 3.081 136 T HA 0.169 4.519 4.350 0.000 0.000 0.255 136 T C 1.305 175.983 174.700 -0.038 0.000 1.113 136 T CA 0.490 62.560 62.100 -0.049 0.000 1.082 136 T CB 0.394 69.236 68.868 -0.044 0.000 0.939 136 T HN 0.452 nan 8.240 nan 0.000 0.506 137 G N 0.501 109.258 108.800 -0.072 0.000 2.203 137 G HA2 -0.153 3.807 3.960 0.000 0.000 0.231 137 G HA3 -0.153 3.807 3.960 0.000 0.000 0.231 137 G C -0.033 174.880 174.900 0.022 0.000 1.058 137 G CA -0.068 45.023 45.100 -0.013 0.000 0.781 137 G HN 0.705 nan 8.290 nan 0.000 0.496 138 T N 0.476 114.980 114.554 -0.083 0.000 2.892 138 T HA 0.549 4.899 4.350 0.000 0.000 0.311 138 T C -0.634 174.015 174.700 -0.085 0.000 1.033 138 T CA -0.313 61.817 62.100 0.049 0.000 0.991 138 T CB 0.813 69.697 68.868 0.026 0.000 0.981 138 T HN 0.269 nan 8.240 nan 0.000 0.457 139 Y N 1.370 121.765 120.300 0.159 0.000 2.376 139 Y HA 0.641 5.191 4.550 0.000 0.000 0.325 139 Y C 0.315 176.262 175.900 0.079 0.000 1.199 139 Y CA -0.845 57.265 58.100 0.017 0.000 1.206 139 Y CB 1.239 39.608 38.460 -0.153 0.000 1.229 139 Y HN 0.263 nan 8.280 nan 0.000 0.480 140 V N 2.751 122.707 119.914 0.069 0.000 2.555 140 V HA 0.367 4.487 4.120 0.000 0.000 0.302 140 V C -1.311 174.785 176.094 0.004 0.000 1.038 140 V CA -1.139 61.223 62.300 0.103 0.000 0.887 140 V CB 1.280 33.138 31.823 0.057 0.000 0.991 140 V HN 0.527 nan 8.190 nan 0.000 0.434 141 Y N 2.027 122.439 120.300 0.186 0.000 2.376 141 Y HA 0.351 4.901 4.550 0.000 0.000 0.340 141 Y C 1.218 177.226 175.900 0.180 0.000 0.965 141 Y CA -0.742 57.477 58.100 0.200 0.000 1.078 141 Y CB 1.380 39.989 38.460 0.248 0.000 1.193 141 Y HN 0.650 nan 8.280 nan 0.000 0.452 142 N N 1.172 120.077 118.700 0.342 0.000 2.149 142 N HA -0.243 4.497 4.740 0.000 0.000 0.188 142 N C 1.757 177.401 175.510 0.223 0.000 1.019 142 N CA 1.175 54.375 53.050 0.250 0.000 0.857 142 N CB -0.032 38.557 38.487 0.170 0.000 0.997 142 N HN 0.871 nan 8.380 nan 0.000 0.426 143 H N 0.050 119.215 119.070 0.159 0.000 2.559 143 H HA -0.001 4.555 4.556 0.000 0.000 0.273 143 H C 1.536 176.922 175.328 0.098 0.000 1.000 143 H CA 0.545 56.656 56.048 0.105 0.000 1.195 143 H CB -0.044 29.763 29.762 0.074 0.000 1.368 143 H HN 0.356 nan 8.280 nan 0.000 0.592 144 L N 0.639 121.642 121.223 -0.368 0.000 2.526 144 L HA 0.091 4.431 4.340 0.000 0.000 0.210 144 L C 0.586 177.433 176.870 -0.040 0.000 1.048 144 L CA 1.052 55.715 54.840 -0.295 0.000 0.852 144 L CB 0.482 42.324 42.059 -0.361 0.000 1.128 144 L HN 0.275 nan 8.230 nan 0.000 0.482 145 T N -1.885 112.717 114.554 0.081 0.000 3.327 145 T HA 0.401 4.751 4.350 0.000 0.000 0.373 145 T C -2.681 172.253 174.700 0.391 0.000 1.589 145 T CA -1.917 60.308 62.100 0.207 0.000 1.497 145 T CB 0.611 69.570 68.868 0.150 0.000 1.032 145 T HN -0.240 nan 8.240 nan 0.000 0.640 146 P HA -0.003 nan 4.420 nan 0.000 0.259 146 P C 1.356 178.650 177.300 -0.010 0.000 1.155 146 P CA 0.045 63.220 63.100 0.124 0.000 0.759 146 P CB 0.432 32.174 31.700 0.069 0.000 0.753 147 L N 3.910 125.012 121.223 -0.201 0.000 2.129 147 L HA -0.239 4.101 4.340 0.000 0.000 0.212 147 L C 2.448 178.919 176.870 -0.665 0.000 1.087 147 L CA 1.680 56.073 54.840 -0.744 0.000 0.757 147 L CB -0.850 40.914 42.059 -0.493 0.000 0.896 147 L HN 0.488 nan 8.230 nan 0.000 0.434 148 R N -0.017 120.299 120.500 -0.306 0.000 2.193 148 R HA -0.158 4.183 4.340 0.000 0.000 0.229 148 R C 0.965 177.172 176.300 -0.155 0.000 1.110 148 R CA 1.709 57.690 56.100 -0.199 0.000 0.988 148 R CB -0.623 29.616 30.300 -0.101 0.000 0.871 148 R HN 0.302 nan 8.270 nan 0.000 0.458 149 D N -0.407 119.920 120.400 -0.122 0.000 2.347 149 D HA -0.058 4.582 4.640 0.000 0.000 0.213 149 D C 1.160 177.557 176.300 0.161 0.000 0.985 149 D CA 0.982 55.014 54.000 0.054 0.000 0.879 149 D CB 0.061 40.973 40.800 0.188 0.000 0.919 149 D HN 0.643 nan 8.370 nan 0.000 0.526 150 W N -1.208 120.107 121.300 0.025 0.000 2.350 150 W HA 0.453 5.113 4.660 0.000 0.000 0.175 150 W C -0.091 176.458 176.519 0.050 0.000 0.875 150 W CA -0.461 56.904 57.345 0.033 0.000 1.094 150 W CB -0.342 29.138 29.460 0.033 0.000 0.715 150 W HN -0.147 nan 8.180 nan 0.000 0.706 151 A N 2.737 125.168 122.820 -0.649 0.000 2.483 151 A HA 0.226 4.547 4.320 0.000 0.000 0.238 151 A C -0.236 177.293 177.584 -0.092 0.000 1.070 151 A CA 0.259 52.035 52.037 -0.436 0.000 0.770 151 A CB -0.212 18.309 19.000 -0.798 0.000 1.008 151 A HN 0.403 nan 8.150 nan 0.000 0.497 152 H N 0.614 119.665 119.070 -0.033 0.000 2.679 152 H HA 0.095 4.651 4.556 0.000 0.000 0.369 152 H C 1.350 176.637 175.328 -0.068 0.000 1.178 152 H CA 0.964 57.001 56.048 -0.019 0.000 1.419 152 H CB 0.451 30.237 29.762 0.039 0.000 1.458 152 H HN 0.832 nan 8.280 nan 0.000 0.605 153 N N 1.372 119.793 118.700 -0.465 0.000 2.069 153 N HA -0.158 4.582 4.740 0.000 0.000 0.191 153 N C 1.574 177.055 175.510 -0.048 0.000 1.031 153 N CA 0.989 53.890 53.050 -0.248 0.000 0.852 153 N CB -0.287 38.005 38.487 -0.325 0.000 1.018 153 N HN 0.784 nan 8.380 nan 0.000 0.423 154 G N 0.251 109.117 108.800 0.110 0.000 2.920 154 G HA2 -0.046 3.914 3.960 0.000 0.000 0.208 154 G HA3 -0.046 3.914 3.960 0.000 0.000 0.208 154 G C 1.241 176.274 174.900 0.222 0.000 1.159 154 G CA -0.166 44.983 45.100 0.082 0.000 0.784 154 G HN 0.208 nan 8.290 nan 0.000 0.535 155 L N 0.648 122.008 121.223 0.227 0.000 2.027 155 L HA 0.167 4.507 4.340 0.000 0.000 0.206 155 L C 2.646 179.634 176.870 0.197 0.000 1.074 155 L CA 1.576 56.557 54.840 0.236 0.000 0.745 155 L CB -0.310 41.870 42.059 0.202 0.000 0.898 155 L HN 0.164 nan 8.230 nan 0.000 0.433 156 R N 0.138 120.691 120.500 0.089 0.000 2.159 156 R HA -0.165 4.175 4.340 0.000 0.000 0.237 156 R C 1.734 178.082 176.300 0.081 0.000 1.131 156 R CA 1.787 57.918 56.100 0.051 0.000 0.982 156 R CB -0.707 29.587 30.300 -0.009 0.000 0.868 156 R HN 0.516 nan 8.270 nan 0.000 0.453 157 D N -0.534 119.930 120.400 0.107 0.000 2.213 157 D HA -0.030 4.611 4.640 0.000 0.000 0.205 157 D C 1.656 178.051 176.300 0.158 0.000 0.961 157 D CA 0.822 54.887 54.000 0.108 0.000 0.853 157 D CB 0.093 40.948 40.800 0.091 0.000 0.967 157 D HN 0.276 nan 8.370 nan 0.000 0.496 158 L N 0.859 122.218 121.223 0.227 0.000 2.376 158 L HA 0.039 4.379 4.340 0.000 0.000 0.219 158 L C 1.252 178.375 176.870 0.422 0.000 1.133 158 L CA -0.056 54.953 54.840 0.282 0.000 0.816 158 L CB -0.259 41.947 42.059 0.244 0.000 0.933 158 L HN -0.127 nan 8.230 nan 0.000 0.449 159 A N -0.350 122.668 122.820 0.330 0.000 2.340 159 A HA 0.348 4.668 4.320 0.000 0.000 0.268 159 A C 0.910 178.510 177.584 0.026 0.000 1.100 159 A CA -0.328 51.763 52.037 0.090 0.000 0.803 159 A CB 1.090 20.040 19.000 -0.083 0.000 1.043 159 A HN -0.039 nan 8.150 nan 0.000 0.488 160 V N 0.522 120.402 119.914 -0.058 0.000 3.565 160 V HA 0.451 4.571 4.120 0.000 0.000 0.260 160 V C 0.878 176.939 176.094 -0.056 0.000 1.231 160 V CA 1.439 63.725 62.300 -0.024 0.000 1.100 160 V CB -0.590 31.230 31.823 -0.004 0.000 0.807 160 V HN 1.233 nan 8.190 nan 0.000 0.454 161 A N -0.286 122.467 122.820 -0.112 0.000 2.597 161 A HA 0.624 4.944 4.320 0.000 0.000 0.292 161 A C -0.430 177.083 177.584 -0.119 0.000 1.057 161 A CA 0.391 52.372 52.037 -0.092 0.000 0.674 161 A CB 1.664 20.613 19.000 -0.084 0.000 1.278 161 A HN 0.608 nan 8.150 nan 0.000 0.416 162 V N -2.462 117.416 119.914 -0.059 0.000 3.330 162 V HA 0.513 4.633 4.120 0.000 0.000 0.309 162 V C -0.291 175.820 176.094 0.027 0.000 1.481 162 V CA 0.199 62.483 62.300 -0.026 0.000 1.068 162 V CB 0.546 32.377 31.823 0.013 0.000 0.935 162 V HN 0.571 nan 8.190 nan 0.000 0.453 163 E N 2.959 123.166 120.200 0.011 0.000 3.568 163 E HA 0.448 4.798 4.350 0.000 0.000 0.213 163 E C -2.643 173.951 176.600 -0.010 0.000 1.197 163 E CA -1.001 55.459 56.400 0.102 0.000 1.126 163 E CB 1.547 31.321 29.700 0.124 0.000 1.285 163 E HN 0.578 nan 8.360 nan 0.000 0.418 164 P HA 0.253 nan 4.420 nan 0.000 0.284 164 P C 0.083 177.262 177.300 -0.202 0.000 1.292 164 P CA -0.748 62.085 63.100 -0.444 0.000 0.800 164 P CB 0.934 32.089 31.700 -0.909 0.000 1.188 165 V N 1.032 120.859 119.914 -0.144 0.000 2.409 165 V HA 0.195 4.315 4.120 0.000 0.000 0.270 165 V C 0.676 176.572 176.094 -0.331 0.000 1.019 165 V CA 0.199 62.382 62.300 -0.196 0.000 1.066 165 V CB -0.366 31.426 31.823 -0.052 0.000 1.021 165 V HN 0.401 nan 8.190 nan 0.000 0.476 166 V N 2.414 122.047 119.914 -0.469 0.000 3.001 166 V HA 0.664 4.784 4.120 0.000 0.000 0.314 166 V C -0.339 175.349 176.094 -0.677 0.000 1.099 166 V CA -0.695 61.359 62.300 -0.410 0.000 0.989 166 V CB 2.164 33.917 31.823 -0.117 0.000 1.040 166 V HN 0.455 nan 8.190 nan 0.000 0.434 167 F N 1.230 121.211 119.950 0.052 0.000 2.683 167 F HA 0.552 5.079 4.527 0.000 0.000 0.306 167 F C 0.950 176.768 175.800 0.030 0.000 1.102 167 F CA 0.340 58.365 58.000 0.041 0.000 1.244 167 F CB 0.603 39.626 39.000 0.039 0.000 1.029 167 F HN 0.805 nan 8.300 nan 0.000 0.545 168 S N -1.071 114.704 115.700 0.126 0.000 2.625 168 S HA 0.780 5.250 4.470 0.000 0.000 0.271 168 S C -0.220 174.405 174.600 0.042 0.000 1.161 168 S CA -1.139 57.112 58.200 0.086 0.000 0.820 168 S CB 1.150 64.404 63.200 0.090 0.000 1.137 168 S HN 0.239 nan 8.310 nan 0.000 0.470 169 R N 0.545 121.063 120.500 0.030 0.000 2.537 169 R HA 0.546 4.886 4.340 0.000 0.000 0.281 169 R C 0.057 176.362 176.300 0.009 0.000 0.988 169 R CA 0.734 56.842 56.100 0.013 0.000 1.077 169 R CB -0.925 29.382 30.300 0.012 0.000 0.932 169 R HN 0.991 nan 8.270 nan 0.000 0.409 170 M N 2.269 121.865 119.600 -0.007 0.000 2.213 170 M HA 0.352 4.832 4.480 0.000 0.000 0.286 170 M C -1.096 175.187 176.300 -0.027 0.000 1.008 170 M CA -0.691 54.599 55.300 -0.016 0.000 0.937 170 M CB 2.067 34.648 32.600 -0.032 0.000 1.600 170 M HN 0.726 nan 8.290 nan 0.000 0.450 171 E N 2.531 122.717 120.200 -0.024 0.000 2.415 171 E HA 0.141 4.491 4.350 0.000 0.000 0.262 171 E C -0.624 175.954 176.600 -0.037 0.000 1.038 171 E CA 0.438 56.823 56.400 -0.025 0.000 0.921 171 E CB 0.803 30.491 29.700 -0.020 0.000 0.950 171 E HN 0.585 nan 8.360 nan 0.000 0.438 172 T N 3.903 118.439 114.554 -0.030 0.000 2.977 172 T HA 0.268 4.618 4.350 0.000 0.000 0.346 172 T C 0.013 174.699 174.700 -0.024 0.000 1.140 172 T CA -0.638 61.442 62.100 -0.033 0.000 1.040 172 T CB 0.472 69.323 68.868 -0.029 0.000 1.046 172 T HN 0.100 nan 8.240 nan 0.000 0.494 173 K N 2.137 122.521 120.400 -0.026 0.000 2.095 173 K HA 0.658 4.978 4.320 0.000 0.000 0.252 173 K C -0.910 175.683 176.600 -0.011 0.000 0.977 173 K CA -0.977 55.300 56.287 -0.017 0.000 0.900 173 K CB 1.232 33.721 32.500 -0.018 0.000 1.060 173 K HN 0.202 nan 8.250 nan 0.000 0.449 174 L N 3.240 124.462 121.223 -0.002 0.000 2.325 174 L HA 0.516 4.856 4.340 0.000 0.000 0.281 174 L C -0.242 176.639 176.870 0.019 0.000 1.004 174 L CA -0.311 54.532 54.840 0.006 0.000 0.823 174 L CB 1.093 43.156 42.059 0.006 0.000 1.236 174 L HN 0.565 nan 8.230 nan 0.000 0.415 175 I N -1.393 119.195 120.570 0.030 0.000 2.957 175 I HA 0.782 4.952 4.170 0.000 0.000 0.310 175 I C -0.410 175.754 176.117 0.078 0.000 1.063 175 I CA -0.463 60.872 61.300 0.058 0.000 1.033 175 I CB 2.592 40.631 38.000 0.064 0.000 1.230 175 I HN 0.410 nan 8.210 nan 0.000 0.447 176 T N 2.169 116.789 114.554 0.110 0.000 3.866 176 T HA 0.172 4.522 4.350 0.000 0.000 0.241 176 T C -0.904 173.881 174.700 0.143 0.000 1.017 176 T CA -0.121 62.038 62.100 0.099 0.000 1.300 176 T CB -0.492 68.407 68.868 0.052 0.000 0.968 176 T HN 0.641 nan 8.240 nan 0.000 0.595 177 W N 1.644 122.947 121.300 0.006 0.000 2.237 177 W HA 0.635 5.295 4.660 0.000 0.000 0.335 177 W C 0.444 176.971 176.519 0.014 0.000 1.230 177 W CA 0.718 58.070 57.345 0.011 0.000 1.253 177 W CB 0.824 30.293 29.460 0.014 0.000 1.129 177 W HN 0.461 nan 8.180 nan 0.000 0.590 178 G N 1.009 109.334 108.800 -0.792 0.000 2.495 178 G HA2 0.424 4.384 3.960 0.000 0.000 0.294 178 G HA3 0.424 4.384 3.960 0.000 0.000 0.294 178 G C -0.115 174.217 174.900 -0.948 0.000 1.397 178 G CA -0.170 44.527 45.100 -0.671 0.000 0.790 178 G HN 0.914 nan 8.290 nan 0.000 0.486 179 A N -0.033 122.465 122.820 -0.536 0.000 1.917 179 A HA -0.051 4.269 4.320 0.000 0.000 0.219 179 A C 1.949 179.350 177.584 -0.306 0.000 1.182 179 A CA 2.604 54.414 52.037 -0.379 0.000 0.633 179 A CB -0.622 18.270 19.000 -0.180 0.000 0.819 179 A HN 0.795 nan 8.150 nan 0.000 0.448 180 D N -1.583 118.666 120.400 -0.251 0.000 2.224 180 D HA -0.073 4.567 4.640 0.000 0.000 0.205 180 D C 1.325 177.515 176.300 -0.184 0.000 0.965 180 D CA 1.619 55.515 54.000 -0.174 0.000 0.852 180 D CB -0.766 39.959 40.800 -0.124 0.000 0.947 180 D HN 0.350 nan 8.370 nan 0.000 0.494 181 T N 0.252 114.638 114.554 -0.280 0.000 3.037 181 T HA 0.320 4.670 4.350 0.000 0.000 0.251 181 T C 1.051 175.609 174.700 -0.238 0.000 1.079 181 T CA 0.164 62.129 62.100 -0.225 0.000 1.067 181 T CB 0.166 68.914 68.868 -0.200 0.000 0.948 181 T HN 0.367 nan 8.240 nan 0.000 0.496 182 A N 1.479 124.040 122.820 -0.432 0.000 2.555 182 A HA 0.579 4.899 4.320 0.000 0.000 0.233 182 A C 0.456 178.080 177.584 0.066 0.000 1.060 182 A CA 0.218 52.166 52.037 -0.149 0.000 0.759 182 A CB -0.175 18.722 19.000 -0.172 0.000 0.995 182 A HN 0.598 nan 8.150 nan 0.000 0.506 183 A N 0.916 123.858 122.820 0.203 0.000 2.610 183 A HA 0.553 4.873 4.320 0.000 0.000 0.291 183 A C -0.345 177.323 177.584 0.140 0.000 1.086 183 A CA -0.408 51.708 52.037 0.132 0.000 0.677 183 A CB 0.291 19.350 19.000 0.098 0.000 1.278 183 A HN 1.214 nan 8.150 nan 0.000 0.414 184 C N 0.434 119.790 119.300 0.094 0.000 2.657 184 C HA 0.534 4.994 4.460 0.000 0.000 0.420 184 C C 1.788 176.819 174.990 0.068 0.000 1.323 184 C CA 1.737 60.800 59.018 0.074 0.000 1.894 184 C CB -0.135 27.637 27.740 0.052 0.000 2.681 184 C HN 2.256 nan 8.230 nan 0.000 0.613 185 G N 2.510 111.343 108.800 0.055 0.000 2.307 185 G HA2 -0.142 3.818 3.960 0.000 0.000 0.210 185 G HA3 -0.142 3.818 3.960 0.000 0.000 0.210 185 G C -0.321 174.604 174.900 0.041 0.000 1.005 185 G CA -0.023 45.103 45.100 0.043 0.000 0.634 185 G HN 0.661 nan 8.290 nan 0.000 0.496 186 D N 0.734 121.173 120.400 0.066 0.000 2.341 186 D HA 0.637 5.277 4.640 0.000 0.000 0.245 186 D C 0.537 176.831 176.300 -0.010 0.000 1.106 186 D CA 0.405 54.426 54.000 0.036 0.000 0.905 186 D CB 1.309 42.178 40.800 0.116 0.000 1.202 186 D HN 0.392 nan 8.370 nan 0.000 0.426 187 I N 1.955 122.483 120.570 -0.070 0.000 2.534 187 I HA 0.231 4.401 4.170 0.000 0.000 0.288 187 I C -0.872 175.170 176.117 -0.125 0.000 1.077 187 I CA -0.793 60.468 61.300 -0.065 0.000 1.051 187 I CB 1.986 39.963 38.000 -0.038 0.000 1.234 187 I HN 0.003 nan 8.210 nan 0.000 0.425 188 I N 5.995 126.505 120.570 -0.101 0.000 2.382 188 I HA 0.282 4.452 4.170 0.000 0.000 0.285 188 I C 0.055 176.198 176.117 0.043 0.000 1.007 188 I CA -0.646 60.584 61.300 -0.117 0.000 1.142 188 I CB 0.725 38.615 38.000 -0.184 0.000 1.289 188 I HN 0.607 nan 8.210 nan 0.000 0.453 189 N N 5.615 124.273 118.700 -0.069 0.000 2.705 189 N HA -0.218 4.522 4.740 0.000 0.000 0.255 189 N C 1.190 176.705 175.510 0.008 0.000 1.008 189 N CA 1.323 54.303 53.050 -0.117 0.000 0.742 189 N CB -0.902 37.337 38.487 -0.413 0.000 0.906 189 N HN 1.122 nan 8.380 nan 0.000 0.541 190 G N -2.210 106.606 108.800 0.026 0.000 2.258 190 G HA2 -0.299 3.661 3.960 0.000 0.000 0.233 190 G HA3 -0.299 3.661 3.960 0.000 0.000 0.233 190 G C -0.055 174.877 174.900 0.053 0.000 1.006 190 G CA 0.328 45.455 45.100 0.044 0.000 0.620 190 G HN 0.404 nan 8.290 nan 0.000 0.511 191 L N 1.863 123.134 121.223 0.080 0.000 2.317 191 L HA 0.527 4.867 4.340 0.000 0.000 0.281 191 L C -2.329 174.537 176.870 -0.007 0.000 1.024 191 L CA -2.356 52.490 54.840 0.011 0.000 0.810 191 L CB 2.082 44.103 42.059 -0.063 0.000 1.240 191 L HN -0.105 nan 8.230 nan 0.000 0.427 192 P HA 0.111 nan 4.420 nan 0.000 0.281 192 P C -0.400 176.903 177.300 0.005 0.000 1.252 192 P CA -0.351 62.746 63.100 -0.004 0.000 0.778 192 P CB 0.902 32.600 31.700 -0.004 0.000 0.895 193 V N 3.012 122.950 119.914 0.040 0.000 2.655 193 V HA 0.057 4.177 4.120 0.000 0.000 0.300 193 V C 1.457 177.588 176.094 0.062 0.000 1.044 193 V CA 1.445 63.799 62.300 0.089 0.000 1.095 193 V CB 0.505 32.438 31.823 0.184 0.000 0.952 193 V HN 0.844 nan 8.190 nan 0.000 0.485 194 S N 2.342 118.070 115.700 0.048 0.000 2.769 194 S HA 0.657 5.127 4.470 0.000 0.000 0.258 194 S C 0.291 174.922 174.600 0.052 0.000 1.080 194 S CA 0.385 58.601 58.200 0.027 0.000 0.943 194 S CB 0.710 63.895 63.200 -0.024 0.000 0.893 194 S HN 1.295 nan 8.310 nan 0.000 0.490 195 A N 0.882 123.752 122.820 0.084 0.000 2.557 195 A HA 0.855 5.175 4.320 0.000 0.000 0.292 195 A C -1.420 176.327 177.584 0.272 0.000 1.139 195 A CA -0.899 51.237 52.037 0.166 0.000 0.665 195 A CB 1.202 20.316 19.000 0.190 0.000 1.285 195 A HN 0.380 nan 8.150 nan 0.000 0.433 196 R N 0.146 120.845 120.500 0.331 0.000 2.698 196 R HA 0.718 5.058 4.340 0.000 0.000 0.275 196 R C -1.411 174.972 176.300 0.138 0.000 1.001 196 R CA -0.584 55.680 56.100 0.274 0.000 0.896 196 R CB 1.737 32.099 30.300 0.102 0.000 1.218 196 R HN 0.824 nan 8.270 nan 0.000 0.462 197 R N 3.114 123.551 120.500 -0.106 0.000 2.810 197 R HA 0.283 4.623 4.340 0.000 0.000 0.280 197 R C -0.281 175.821 176.300 -0.331 0.000 1.517 197 R CA 0.626 56.429 56.100 -0.493 0.000 1.063 197 R CB 0.996 30.399 30.300 -1.494 0.000 1.275 197 R HN 0.964 nan 8.270 nan 0.000 0.464 198 G N 1.797 110.478 108.800 -0.200 0.000 2.531 198 G HA2 -0.491 3.469 3.960 0.000 0.000 0.274 198 G HA3 -0.491 3.469 3.960 0.000 0.000 0.274 198 G C 0.385 175.232 174.900 -0.088 0.000 1.159 198 G CA 0.545 45.562 45.100 -0.137 0.000 0.969 198 G HN 0.745 nan 8.290 nan 0.000 0.554 199 Q N 0.287 120.048 119.800 -0.065 0.000 2.403 199 Q HA 0.490 4.830 4.340 0.000 0.000 0.203 199 Q C 1.045 177.046 176.000 0.002 0.000 0.932 199 Q CA 1.863 57.643 55.803 -0.038 0.000 0.945 199 Q CB -0.203 28.520 28.738 -0.026 0.000 1.045 199 Q HN 0.824 nan 8.270 nan 0.000 0.511 200 E N -0.586 119.628 120.200 0.023 0.000 2.204 200 E HA 0.678 5.028 4.350 0.000 0.000 0.276 200 E C -0.918 175.827 176.600 0.243 0.000 0.974 200 E CA -0.707 55.777 56.400 0.139 0.000 0.815 200 E CB 1.996 31.815 29.700 0.197 0.000 1.119 200 E HN 0.457 nan 8.360 nan 0.000 0.393 201 I N 2.758 123.494 120.570 0.277 0.000 2.465 201 I HA 0.202 4.372 4.170 0.000 0.000 0.291 201 I C -0.972 175.284 176.117 0.231 0.000 1.014 201 I CA -1.047 60.426 61.300 0.288 0.000 1.093 201 I CB 1.460 39.621 38.000 0.269 0.000 1.267 201 I HN 0.270 nan 8.210 nan 0.000 0.431 202 L N 7.567 128.875 121.223 0.141 0.000 2.292 202 L HA 0.500 4.840 4.340 0.000 0.000 0.284 202 L C -0.929 175.901 176.870 -0.068 0.000 1.065 202 L CA 0.108 54.867 54.840 -0.135 0.000 0.806 202 L CB 0.699 42.490 42.059 -0.446 0.000 1.175 202 L HN 0.409 nan 8.230 nan 0.000 0.431 203 L N 5.639 126.794 121.223 -0.113 0.000 2.322 203 L HA 0.857 5.197 4.340 0.000 0.000 0.281 203 L C 0.589 177.379 176.870 -0.133 0.000 1.014 203 L CA -0.362 54.416 54.840 -0.104 0.000 0.815 203 L CB 1.276 43.239 42.059 -0.162 0.000 1.247 203 L HN 0.883 nan 8.230 nan 0.000 0.421 204 G N 3.521 112.264 108.800 -0.095 0.000 2.685 204 G HA2 -0.133 3.827 3.960 0.000 0.000 0.387 204 G HA3 -0.133 3.827 3.960 0.000 0.000 0.387 204 G C -2.999 171.845 174.900 -0.093 0.000 1.324 204 G CA -1.304 43.742 45.100 -0.091 0.000 0.878 204 G HN 0.416 nan 8.290 nan 0.000 0.527 205 P HA 0.361 nan 4.420 nan 0.000 0.261 205 P C 0.507 177.738 177.300 -0.115 0.000 1.173 205 P CA 1.251 64.305 63.100 -0.078 0.000 0.760 205 P CB 0.790 32.452 31.700 -0.064 0.000 0.783 206 A N 2.659 125.419 122.820 -0.099 0.000 2.470 206 A HA 0.148 4.468 4.320 0.000 0.000 0.251 206 A C 0.094 177.631 177.584 -0.078 0.000 1.245 206 A CA -0.098 51.861 52.037 -0.129 0.000 0.932 206 A CB -0.479 18.465 19.000 -0.094 0.000 1.037 206 A HN 0.428 nan 8.150 nan 0.000 0.522 207 D N 0.307 120.674 120.400 -0.056 0.000 2.586 207 D HA 0.347 4.987 4.640 0.000 0.000 0.234 207 D C 1.510 177.795 176.300 -0.025 0.000 1.132 207 D CA 2.036 56.018 54.000 -0.030 0.000 0.860 207 D CB 0.329 41.113 40.800 -0.026 0.000 1.159 207 D HN 0.445 nan 8.370 nan 0.000 0.490 208 G N 2.787 111.586 108.800 -0.003 0.000 2.270 208 G HA2 -0.445 3.515 3.960 0.000 0.000 0.268 208 G HA3 -0.445 3.515 3.960 0.000 0.000 0.268 208 G C 1.033 175.948 174.900 0.024 0.000 0.982 208 G CA 0.676 45.782 45.100 0.010 0.000 0.628 208 G HN 0.575 nan 8.290 nan 0.000 0.544 209 M N 0.750 120.354 119.600 0.006 0.000 2.659 209 M HA 0.272 4.752 4.480 0.000 0.000 0.243 209 M C 2.106 178.514 176.300 0.180 0.000 1.111 209 M CA 0.716 56.036 55.300 0.034 0.000 1.070 209 M CB 0.062 32.570 32.600 -0.153 0.000 1.525 209 M HN 0.137 nan 8.290 nan 0.000 0.517 210 V N -0.302 119.694 119.914 0.138 0.000 2.626 210 V HA -0.179 3.941 4.120 0.000 0.000 0.252 210 V C 2.069 178.248 176.094 0.141 0.000 1.067 210 V CA 1.880 64.279 62.300 0.166 0.000 1.081 210 V CB -0.734 31.148 31.823 0.098 0.000 0.686 210 V HN 0.713 nan 8.190 nan 0.000 0.468 211 S N -0.619 115.148 115.700 0.111 0.000 2.727 211 S HA 0.019 4.489 4.470 0.000 0.000 0.226 211 S C 1.139 175.797 174.600 0.097 0.000 0.963 211 S CA 0.466 58.715 58.200 0.082 0.000 0.950 211 S CB -0.347 62.888 63.200 0.059 0.000 0.779 211 S HN 0.666 nan 8.310 nan 0.000 0.532 212 K N 0.063 120.563 120.400 0.165 0.000 2.506 212 K HA 0.351 4.671 4.320 0.000 0.000 0.204 212 K C 0.991 177.616 176.600 0.042 0.000 1.045 212 K CA 0.239 56.624 56.287 0.163 0.000 1.074 212 K CB 0.745 33.428 32.500 0.306 0.000 0.842 212 K HN 0.414 nan 8.250 nan 0.000 0.514 213 G N 0.994 109.799 108.800 0.009 0.000 2.213 213 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 213 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 213 G C -0.319 174.467 174.900 -0.191 0.000 0.991 213 G CA -0.435 44.584 45.100 -0.135 0.000 0.629 213 G HN 0.218 nan 8.290 nan 0.000 0.517 214 W N 0.765 122.065 121.300 0.000 0.000 2.170 214 W HA 0.617 5.277 4.660 0.000 0.000 0.336 214 W C 0.712 177.232 176.519 0.001 0.000 1.283 214 W CA 0.565 57.910 57.345 0.001 0.000 1.224 214 W CB 0.417 29.880 29.460 0.004 0.000 1.132 214 W HN 0.608 nan 8.180 nan 0.000 0.571 215 R N 3.603 124.234 120.500 0.218 0.000 2.393 215 R HA 0.552 4.892 4.340 0.000 0.000 0.315 215 R C -0.866 175.515 176.300 0.135 0.000 0.952 215 R CA -0.996 55.181 56.100 0.127 0.000 0.842 215 R CB 0.205 30.541 30.300 0.059 0.000 1.163 215 R HN 0.714 nan 8.270 nan 0.000 0.450 216 L N 3.954 125.239 121.223 0.102 0.000 2.534 216 L HA 0.184 4.524 4.340 0.000 0.000 0.271 216 L C 0.511 177.421 176.870 0.067 0.000 1.178 216 L CA 0.128 55.016 54.840 0.080 0.000 0.907 216 L CB 0.152 42.245 42.059 0.056 0.000 1.164 216 L HN 0.596 nan 8.230 nan 0.000 0.482 217 L N 0.000 121.266 121.223 0.071 0.000 2.949 217 L HA 0.000 4.340 4.340 0.000 0.000 0.249 217 L CA 0.000 54.877 54.840 0.061 0.000 0.813 217 L CB 0.000 42.105 42.059 0.077 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502