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 1a3k_1_A DATA FIRST_RESID 114 DATA SEQUENCE LIVPYNLPLP GGVVPRMLIT ILGTVKPNAN RIALDFQRGN DVAFHFNPRF DATA SEQUENCE NENNRRVIVC NTKLDNNWGR EERQSVFPFE SGKPFKIQVL VEPDHFKVAV DATA SEQUENCE NDAHLLQYNH RVKKLNEISK LGISGDIDLT SASYTMI 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.840 176.870 -0.051 0.000 1.165 114 L CA 0.000 54.736 54.840 -0.174 0.000 0.813 114 L CB 0.000 41.697 42.059 -0.604 0.000 0.961 115 I N 2.868 123.489 120.570 0.085 0.000 2.496 115 I HA 0.276 4.922 4.170 0.794 0.000 0.285 115 I C 0.316 176.523 176.117 0.151 0.000 1.080 115 I CA -0.190 61.170 61.300 0.101 0.000 1.404 115 I CB 1.412 39.477 38.000 0.108 0.000 1.403 115 I HN 0.219 nan 8.210 nan 0.000 0.539 116 V N 8.027 127.996 119.914 0.091 0.000 2.483 116 V HA 0.373 4.970 4.120 0.794 0.000 0.295 116 V C -1.813 174.322 176.094 0.068 0.000 1.035 116 V CA -1.389 60.970 62.300 0.098 0.000 0.896 116 V CB 1.561 33.421 31.823 0.062 0.000 0.986 116 V HN 0.680 nan 8.190 nan 0.000 0.447 117 P HA 0.195 nan 4.420 nan 0.000 0.271 117 P C -1.435 175.937 177.300 0.121 0.000 1.216 117 P CA -0.082 63.065 63.100 0.078 0.000 0.771 117 P CB 0.525 32.249 31.700 0.040 0.000 0.864 118 Y N 2.375 122.673 120.300 -0.004 0.000 2.409 118 Y HA 0.354 5.378 4.550 0.791 0.000 0.339 118 Y C -0.007 175.886 175.900 -0.012 0.000 1.033 118 Y CA -0.816 57.282 58.100 -0.004 0.000 1.094 118 Y CB 1.634 40.095 38.460 0.001 0.000 1.210 118 Y HN 0.399 nan 8.280 nan 0.000 0.456 119 N N 6.315 124.656 118.700 -0.598 0.000 2.443 119 N HA 0.276 5.492 4.740 0.794 0.000 0.269 119 N C -2.215 173.006 175.510 -0.480 0.000 0.985 119 N CA -0.527 52.296 53.050 -0.378 0.000 0.921 119 N CB 1.168 39.507 38.487 -0.245 0.000 1.195 119 N HN 0.666 nan 8.380 nan 0.000 0.492 120 L N 6.115 127.234 121.223 -0.172 0.000 2.277 120 L HA 0.595 5.411 4.340 0.794 0.000 0.284 120 L C -2.587 174.298 176.870 0.026 0.000 1.028 120 L CA -1.891 52.950 54.840 0.003 0.000 0.835 120 L CB 1.250 43.426 42.059 0.195 0.000 1.215 120 L HN 0.468 nan 8.230 nan 0.000 0.425 121 P HA 0.261 nan 4.420 nan 0.000 0.275 121 P C -1.125 176.207 177.300 0.054 0.000 1.227 121 P CA 0.035 63.154 63.100 0.031 0.000 0.781 121 P CB 0.685 32.402 31.700 0.028 0.000 0.906 122 L N 4.988 126.200 121.223 -0.020 0.000 2.356 122 L HA 0.375 5.192 4.340 0.794 0.000 0.264 122 L C -2.287 174.522 176.870 -0.102 0.000 1.029 122 L CA -2.347 52.398 54.840 -0.160 0.000 0.897 122 L CB 1.069 43.064 42.059 -0.107 0.000 1.256 122 L HN 0.128 nan 8.230 nan 0.000 0.444 123 P HA 0.022 nan 4.420 nan 0.000 0.258 123 P C 1.028 178.306 177.300 -0.036 0.000 1.187 123 P CA 0.796 63.882 63.100 -0.022 0.000 0.767 123 P CB 0.711 32.426 31.700 0.024 0.000 0.770 124 G N 2.525 111.314 108.800 -0.019 0.000 2.159 124 G HA2 0.032 4.468 3.960 0.794 0.000 0.256 124 G HA3 0.032 4.468 3.960 0.794 0.000 0.256 124 G C 0.556 175.443 174.900 -0.023 0.000 0.977 124 G CA 0.183 45.272 45.100 -0.018 0.000 0.652 124 G HN 1.021 nan 8.290 nan 0.000 0.531 125 G N -2.266 106.521 108.800 -0.023 0.000 2.796 125 G HA2 0.295 4.731 3.960 0.794 0.000 0.571 125 G HA3 0.295 4.731 3.960 0.794 0.000 0.571 125 G C 0.485 175.373 174.900 -0.020 0.000 1.370 125 G CA 0.735 45.831 45.100 -0.006 0.000 0.856 125 G HN 2.060 nan 8.290 nan 0.000 0.538 126 V N -2.459 117.461 119.914 0.010 0.000 2.904 126 V HA 0.880 5.476 4.120 0.794 0.000 0.305 126 V C 0.721 176.781 176.094 -0.057 0.000 1.067 126 V CA -0.102 62.197 62.300 -0.001 0.000 1.044 126 V CB 1.450 33.316 31.823 0.072 0.000 1.050 126 V HN 2.190 nan 8.190 nan 0.000 0.475 127 V N 3.117 122.996 119.914 -0.060 0.000 3.048 127 V HA 0.573 5.169 4.120 0.794 0.000 0.303 127 V C -2.659 173.393 176.094 -0.069 0.000 1.214 127 V CA -1.955 60.301 62.300 -0.073 0.000 0.984 127 V CB 2.770 34.565 31.823 -0.047 0.000 1.054 127 V HN 0.976 nan 8.190 nan 0.000 0.430 128 P HA 0.278 nan 4.420 nan 0.000 0.266 128 P C 0.087 177.364 177.300 -0.039 0.000 1.193 128 P CA 0.514 63.567 63.100 -0.078 0.000 0.770 128 P CB 0.211 31.860 31.700 -0.085 0.000 0.836 129 R N -1.494 118.991 120.500 -0.025 0.000 3.728 129 R HA -0.191 4.626 4.340 0.794 0.000 0.478 129 R C 0.360 176.680 176.300 0.034 0.000 0.932 129 R CA 0.620 56.723 56.100 0.005 0.000 1.317 129 R CB -1.986 28.316 30.300 0.004 0.000 1.987 129 R HN 0.483 nan 8.270 nan 0.000 0.509 130 M N 1.883 121.505 119.600 0.037 0.000 2.162 130 M HA 0.303 5.259 4.480 0.794 0.000 0.356 130 M C -0.710 175.662 176.300 0.120 0.000 1.303 130 M CA -0.271 55.075 55.300 0.078 0.000 1.116 130 M CB 0.704 33.337 32.600 0.055 0.000 1.632 130 M HN 0.145 nan 8.290 nan 0.000 0.469 131 L N 7.009 128.325 121.223 0.155 0.000 2.325 131 L HA 0.606 5.422 4.340 0.794 0.000 0.281 131 L C -1.646 175.359 176.870 0.224 0.000 1.004 131 L CA -0.227 54.715 54.840 0.169 0.000 0.823 131 L CB 1.466 43.601 42.059 0.127 0.000 1.236 131 L HN 0.698 nan 8.230 nan 0.000 0.415 132 I N 4.042 124.759 120.570 0.246 0.000 2.377 132 I HA 0.511 5.158 4.170 0.794 0.000 0.293 132 I C -0.084 176.147 176.117 0.191 0.000 0.987 132 I CA 0.096 61.559 61.300 0.270 0.000 1.185 132 I CB 1.995 40.200 38.000 0.343 0.000 1.341 132 I HN 0.567 nan 8.210 nan 0.000 0.455 133 T N 6.992 121.634 114.554 0.147 0.000 2.792 133 T HA 0.689 5.515 4.350 0.794 0.000 0.280 133 T C -0.294 174.454 174.700 0.080 0.000 0.990 133 T CA -0.306 61.854 62.100 0.100 0.000 0.960 133 T CB 0.834 69.740 68.868 0.062 0.000 0.939 133 T HN 0.217 nan 8.240 nan 0.000 0.439 134 I N 3.619 124.245 120.570 0.094 0.000 2.418 134 I HA 0.462 5.109 4.170 0.794 0.000 0.287 134 I C -0.751 175.376 176.117 0.017 0.000 1.008 134 I CA -0.696 60.653 61.300 0.082 0.000 1.104 134 I CB 1.611 39.713 38.000 0.170 0.000 1.264 134 I HN 0.334 nan 8.210 nan 0.000 0.438 135 L N 5.683 126.825 121.223 -0.134 0.000 2.346 135 L HA 0.924 5.740 4.340 0.794 0.000 0.276 135 L C 0.268 176.824 176.870 -0.524 0.000 1.006 135 L CA -0.246 54.393 54.840 -0.336 0.000 0.817 135 L CB 1.933 43.864 42.059 -0.213 0.000 1.272 135 L HN 0.804 nan 8.230 nan 0.000 0.421 136 G N 0.975 109.144 108.800 -1.051 0.000 2.554 136 G HA2 0.574 5.011 3.960 0.794 0.000 0.306 136 G HA3 0.574 5.011 3.960 0.794 0.000 0.306 136 G C -1.624 172.851 174.900 -0.708 0.000 1.320 136 G CA -0.331 44.296 45.100 -0.788 0.000 0.800 136 G HN 0.317 nan 8.290 nan 0.000 0.481 137 T N 0.165 114.659 114.554 -0.099 0.000 2.881 137 T HA 0.537 5.363 4.350 0.794 0.000 0.290 137 T C -0.245 174.650 174.700 0.326 0.000 1.000 137 T CA -0.339 61.839 62.100 0.129 0.000 0.978 137 T CB 1.850 70.742 68.868 0.040 0.000 0.997 137 T HN 0.515 nan 8.240 nan 0.000 0.443 138 V N 3.912 124.059 119.914 0.387 0.000 2.555 138 V HA 0.201 4.797 4.120 0.794 0.000 0.286 138 V C 0.778 176.909 176.094 0.062 0.000 1.044 138 V CA -0.376 62.049 62.300 0.209 0.000 1.026 138 V CB 0.494 32.440 31.823 0.206 0.000 0.981 138 V HN 0.719 nan 8.190 nan 0.000 0.480 139 K N 6.267 126.650 120.400 -0.029 0.000 2.258 139 K HA 0.249 5.046 4.320 0.794 0.000 0.264 139 K C -2.257 174.288 176.600 -0.092 0.000 1.007 139 K CA -1.231 55.025 56.287 -0.052 0.000 0.941 139 K CB 0.453 32.912 32.500 -0.068 0.000 0.966 139 K HN 0.475 nan 8.250 nan 0.000 0.480 140 P HA -0.002 nan 4.420 nan 0.000 0.271 140 P C -1.088 176.157 177.300 -0.092 0.000 1.216 140 P CA 0.166 63.232 63.100 -0.055 0.000 0.776 140 P CB 0.280 31.964 31.700 -0.026 0.000 0.881 141 N N -1.372 117.267 118.700 -0.101 0.000 2.776 141 N HA -0.167 5.049 4.740 0.794 0.000 0.249 141 N C 0.041 175.438 175.510 -0.188 0.000 1.111 141 N CA 0.348 53.332 53.050 -0.109 0.000 0.711 141 N CB -1.750 36.696 38.487 -0.069 0.000 1.065 141 N HN 0.641 nan 8.380 nan 0.000 0.556 142 A N 0.002 122.613 122.820 -0.347 0.000 2.445 142 A HA 0.389 5.185 4.320 0.794 0.000 0.242 142 A C 1.137 178.411 177.584 -0.517 0.000 1.075 142 A CA 0.433 52.154 52.037 -0.528 0.000 0.777 142 A CB 0.438 18.902 19.000 -0.894 0.000 1.013 142 A HN 0.426 nan 8.150 nan 0.000 0.493 143 N N -0.286 118.242 118.700 -0.287 0.000 2.516 143 N HA 0.118 5.334 4.740 0.794 0.000 0.197 143 N C 0.178 175.754 175.510 0.110 0.000 1.064 143 N CA 0.703 53.717 53.050 -0.060 0.000 0.866 143 N CB 0.301 38.762 38.487 -0.044 0.000 1.255 143 N HN 0.820 nan 8.380 nan 0.000 0.447 144 R N -0.881 119.642 120.500 0.039 0.000 2.712 144 R HA 0.504 5.320 4.340 0.794 0.000 0.272 144 R C -1.672 174.627 176.300 -0.001 0.000 1.032 144 R CA -0.785 55.374 56.100 0.098 0.000 0.874 144 R CB 0.859 31.164 30.300 0.009 0.000 1.256 144 R HN -0.102 nan 8.270 nan 0.000 0.468 145 I N 0.312 120.834 120.570 -0.079 0.000 2.769 145 I HA 0.764 5.411 4.170 0.794 0.000 0.298 145 I C -1.077 174.905 176.117 -0.225 0.000 1.128 145 I CA -1.109 60.081 61.300 -0.183 0.000 1.031 145 I CB 2.501 40.276 38.000 -0.375 0.000 1.235 145 I HN 0.912 nan 8.210 nan 0.000 0.423 146 A N 6.271 128.994 122.820 -0.161 0.000 2.459 146 A HA 0.819 5.615 4.320 0.794 0.000 0.296 146 A C -1.513 176.002 177.584 -0.115 0.000 1.039 146 A CA -0.417 51.511 52.037 -0.181 0.000 0.698 146 A CB 1.447 20.399 19.000 -0.079 0.000 1.261 146 A HN 0.621 nan 8.150 nan 0.000 0.405 147 L N 2.349 123.483 121.223 -0.149 0.000 2.333 147 L HA 0.506 5.323 4.340 0.794 0.000 0.280 147 L C -1.130 175.615 176.870 -0.207 0.000 1.004 147 L CA -0.696 54.037 54.840 -0.179 0.000 0.820 147 L CB 2.006 43.951 42.059 -0.190 0.000 1.247 147 L HN 0.632 nan 8.230 nan 0.000 0.416 148 D N 3.909 124.197 120.400 -0.188 0.000 2.462 148 D HA 0.294 5.411 4.640 0.794 0.000 0.245 148 D C -0.801 175.411 176.300 -0.146 0.000 1.122 148 D CA -0.245 53.725 54.000 -0.051 0.000 0.864 148 D CB 1.715 42.560 40.800 0.075 0.000 1.098 148 D HN 0.130 nan 8.370 nan 0.000 0.541 149 F N 1.876 121.817 119.950 -0.014 0.000 2.438 149 F HA 0.162 5.140 4.527 0.751 0.000 0.360 149 F C 1.166 177.017 175.800 0.084 0.000 1.118 149 F CA -0.097 57.931 58.000 0.046 0.000 1.164 149 F CB 0.816 39.852 39.000 0.059 0.000 1.131 149 F HN -0.014 nan 8.300 nan 0.000 0.527 150 Q N 3.017 122.921 119.800 0.172 0.000 2.274 150 Q HA 0.465 5.281 4.340 0.794 0.000 0.260 150 Q C -0.260 175.810 176.000 0.118 0.000 0.974 150 Q CA -0.995 54.880 55.803 0.120 0.000 0.876 150 Q CB 2.344 31.112 28.738 0.049 0.000 1.297 150 Q HN 0.509 nan 8.270 nan 0.000 0.446 151 R N 1.820 122.376 120.500 0.093 0.000 2.402 151 R HA 0.415 5.232 4.340 0.794 0.000 0.290 151 R C 0.115 176.436 176.300 0.035 0.000 1.321 151 R CA 0.543 56.685 56.100 0.070 0.000 1.283 151 R CB -0.086 30.261 30.300 0.078 0.000 1.111 151 R HN 0.902 nan 8.270 nan 0.000 0.578 152 G N 3.178 111.992 108.800 0.023 0.000 2.556 152 G HA2 -0.458 3.978 3.960 0.794 0.000 0.283 152 G HA3 -0.458 3.978 3.960 0.794 0.000 0.283 152 G C 0.506 175.403 174.900 -0.004 0.000 1.177 152 G CA 0.498 45.602 45.100 0.006 0.000 0.978 152 G HN 0.602 nan 8.290 nan 0.000 0.554 153 N N 1.145 119.834 118.700 -0.018 0.000 2.457 153 N HA 0.085 5.301 4.740 0.794 0.000 0.180 153 N C 0.399 175.874 175.510 -0.058 0.000 1.050 153 N CA 1.323 54.350 53.050 -0.037 0.000 0.906 153 N CB -0.015 38.445 38.487 -0.044 0.000 0.968 153 N HN 0.499 nan 8.380 nan 0.000 0.445 154 D N -0.370 120.005 120.400 -0.042 0.000 2.341 154 D HA 0.108 5.224 4.640 0.794 0.000 0.245 154 D C -0.615 175.672 176.300 -0.023 0.000 1.106 154 D CA -0.095 53.871 54.000 -0.056 0.000 0.905 154 D CB 1.575 42.364 40.800 -0.018 0.000 1.202 154 D HN -0.222 nan 8.370 nan 0.000 0.426 155 V N 2.448 122.329 119.914 -0.055 0.000 2.311 155 V HA 0.320 4.916 4.120 0.794 0.000 0.275 155 V C 1.211 177.402 176.094 0.162 0.000 1.022 155 V CA -0.461 61.868 62.300 0.048 0.000 0.830 155 V CB 0.945 32.772 31.823 0.007 0.000 1.012 155 V HN 0.713 nan 8.190 nan 0.000 0.452 156 A N 4.887 127.857 122.820 0.251 0.000 1.933 156 A HA 0.017 4.813 4.320 0.794 0.000 0.218 156 A C 0.642 178.516 177.584 0.484 0.000 1.175 156 A CA 1.621 53.870 52.037 0.352 0.000 0.628 156 A CB -0.026 19.209 19.000 0.391 0.000 0.814 156 A HN 0.727 nan 8.150 nan 0.000 0.444 157 F N -0.614 119.452 119.950 0.193 0.000 2.689 157 F HA 0.506 5.465 4.527 0.720 0.000 0.332 157 F C -1.218 174.657 175.800 0.126 0.000 1.209 157 F CA -1.856 56.120 58.000 -0.040 0.000 1.028 157 F CB 0.802 39.475 39.000 -0.544 0.000 1.291 157 F HN 0.218 nan 8.300 nan 0.000 0.500 158 H N 6.549 125.562 119.070 -0.095 0.000 2.551 158 H HA 0.488 5.419 4.556 0.626 0.000 0.321 158 H C -1.914 173.178 175.328 -0.393 0.000 1.028 158 H CA -0.681 55.290 56.048 -0.128 0.000 1.215 158 H CB 0.955 30.855 29.762 0.229 0.000 1.414 158 H HN 0.490 nan 8.280 nan 0.000 0.480 159 F N 6.019 125.389 119.950 -0.967 0.000 2.375 159 F HA 0.335 5.319 4.527 0.762 0.000 0.361 159 F C -0.878 174.494 175.800 -0.712 0.000 1.117 159 F CA -0.571 56.942 58.000 -0.811 0.000 1.037 159 F CB 0.659 39.178 39.000 -0.800 0.000 1.192 159 F HN 0.702 nan 8.300 nan 0.000 0.452 160 N N 7.988 126.109 118.700 -0.964 0.000 2.762 160 N HA 0.349 5.566 4.740 0.794 0.000 0.252 160 N C -3.041 172.104 175.510 -0.608 0.000 1.269 160 N CA -1.790 50.798 53.050 -0.770 0.000 0.799 160 N CB 1.321 39.388 38.487 -0.701 0.000 1.173 160 N HN 0.222 nan 8.380 nan 0.000 0.516 161 P HA 0.121 nan 4.420 nan 0.000 0.271 161 P C -1.008 176.195 177.300 -0.162 0.000 1.226 161 P CA 0.213 63.032 63.100 -0.467 0.000 0.765 161 P CB 0.530 31.693 31.700 -0.895 0.000 0.835 162 R N 3.099 123.573 120.500 -0.043 0.000 2.360 162 R HA 0.345 5.161 4.340 0.794 0.000 0.318 162 R C 0.279 176.487 176.300 -0.153 0.000 0.950 162 R CA -0.493 55.591 56.100 -0.027 0.000 0.837 162 R CB 0.673 30.926 30.300 -0.078 0.000 1.165 162 R HN 0.391 nan 8.270 nan 0.000 0.458 163 F N 0.575 120.452 119.950 -0.122 0.000 2.325 163 F HA -0.019 4.983 4.527 0.791 0.000 0.299 163 F C 1.132 176.788 175.800 -0.241 0.000 1.090 163 F CA 0.703 58.565 58.000 -0.230 0.000 1.392 163 F CB 0.171 39.126 39.000 -0.076 0.000 1.053 163 F HN 0.381 nan 8.300 nan 0.000 0.521 164 N N 0.427 119.131 118.700 0.008 0.000 2.675 164 N HA 0.041 5.257 4.740 0.794 0.000 0.254 164 N C -1.409 174.067 175.510 -0.056 0.000 1.224 164 N CA -0.039 52.986 53.050 -0.042 0.000 0.777 164 N CB 0.381 38.862 38.487 -0.010 0.000 1.256 164 N HN 0.146 nan 8.380 nan 0.000 0.531 165 E N 2.342 122.488 120.200 -0.090 0.000 2.121 165 E HA 0.261 5.088 4.350 0.794 0.000 0.255 165 E C -0.587 175.971 176.600 -0.070 0.000 0.906 165 E CA -0.306 56.049 56.400 -0.075 0.000 0.745 165 E CB 0.059 29.707 29.700 -0.086 0.000 1.155 165 E HN 0.389 nan 8.360 nan 0.000 0.424 166 N N 4.057 122.725 118.700 -0.053 0.000 2.758 166 N HA -0.216 5.000 4.740 0.794 0.000 0.248 166 N C -0.887 174.592 175.510 -0.051 0.000 1.076 166 N CA 1.104 54.126 53.050 -0.045 0.000 0.696 166 N CB -1.408 37.053 38.487 -0.043 0.000 0.979 166 N HN 0.754 nan 8.380 nan 0.000 0.550 167 N N -1.986 116.682 118.700 -0.055 0.000 2.747 167 N HA -0.238 4.978 4.740 0.794 0.000 0.249 167 N C -0.849 174.611 175.510 -0.083 0.000 1.107 167 N CA 0.985 54.000 53.050 -0.058 0.000 0.707 167 N CB -0.475 37.986 38.487 -0.042 0.000 1.054 167 N HN 0.464 nan 8.380 nan 0.000 0.555 168 R N 0.489 120.922 120.500 -0.111 0.000 2.750 168 R HA 0.443 5.260 4.340 0.794 0.000 0.281 168 R C 0.353 176.502 176.300 -0.251 0.000 0.972 168 R CA -0.567 55.443 56.100 -0.150 0.000 0.912 168 R CB 1.627 31.858 30.300 -0.116 0.000 1.187 168 R HN 0.096 nan 8.270 nan 0.000 0.464 169 R N 0.938 121.206 120.500 -0.387 0.000 2.255 169 R HA 0.553 5.370 4.340 0.794 0.000 0.326 169 R C -0.570 175.400 176.300 -0.549 0.000 0.986 169 R CA -0.672 54.939 56.100 -0.815 0.000 0.847 169 R CB 1.764 31.270 30.300 -1.323 0.000 1.111 169 R HN 0.247 nan 8.270 nan 0.000 0.452 170 V N 5.148 124.846 119.914 -0.360 0.000 3.049 170 V HA 0.515 5.112 4.120 0.794 0.000 0.309 170 V C -1.110 175.009 176.094 0.043 0.000 1.148 170 V CA -0.866 61.396 62.300 -0.062 0.000 0.990 170 V CB 2.622 34.394 31.823 -0.085 0.000 1.039 170 V HN 0.634 nan 8.190 nan 0.000 0.430 171 I N 5.388 125.976 120.570 0.030 0.000 2.339 171 I HA 0.500 5.146 4.170 0.794 0.000 0.290 171 I C -0.646 175.385 176.117 -0.143 0.000 0.994 171 I CA -0.760 60.457 61.300 -0.137 0.000 1.191 171 I CB 1.822 39.707 38.000 -0.193 0.000 1.343 171 I HN 0.286 nan 8.210 nan 0.000 0.458 172 V N 5.758 125.543 119.914 -0.216 0.000 2.435 172 V HA 0.364 4.960 4.120 0.794 0.000 0.290 172 V C -0.343 175.667 176.094 -0.140 0.000 1.030 172 V CA -0.449 61.773 62.300 -0.129 0.000 0.881 172 V CB 1.607 33.355 31.823 -0.125 0.000 0.983 172 V HN 0.792 nan 8.190 nan 0.000 0.445 173 C N 4.912 124.231 119.300 0.032 0.000 2.408 173 C HA 0.797 5.733 4.460 0.794 0.000 0.321 173 C C 0.152 175.294 174.990 0.253 0.000 1.245 173 C CA -0.482 58.605 59.018 0.114 0.000 1.523 173 C CB 1.091 29.007 27.740 0.293 0.000 2.178 173 C HN 0.966 nan 8.230 nan 0.000 0.488 174 N N 0.150 119.023 118.700 0.288 0.000 3.106 174 N HA 0.568 5.784 4.740 0.794 0.000 0.253 174 N C -1.524 174.347 175.510 0.601 0.000 1.506 174 N CA -0.205 53.135 53.050 0.483 0.000 0.876 174 N CB 2.217 40.945 38.487 0.400 0.000 1.452 174 N HN 0.583 nan 8.380 nan 0.000 0.542 175 T N 0.806 115.723 114.554 0.605 0.000 2.876 175 T HA 0.461 5.287 4.350 0.794 0.000 0.289 175 T C -0.904 173.916 174.700 0.201 0.000 1.014 175 T CA -0.538 61.819 62.100 0.428 0.000 0.986 175 T CB 1.509 70.619 68.868 0.403 0.000 1.021 175 T HN 0.392 nan 8.240 nan 0.000 0.458 176 K N 3.292 123.598 120.400 -0.156 0.000 2.358 176 K HA 0.657 5.453 4.320 0.794 0.000 0.260 176 K C -1.455 174.984 176.600 -0.269 0.000 0.956 176 K CA -0.653 55.309 56.287 -0.542 0.000 0.834 176 K CB 0.661 32.334 32.500 -1.379 0.000 1.102 176 K HN 0.474 nan 8.250 nan 0.000 0.431 177 L N 4.174 125.289 121.223 -0.180 0.000 2.349 177 L HA 0.329 5.145 4.340 0.794 0.000 0.278 177 L C -0.682 176.126 176.870 -0.104 0.000 0.996 177 L CA -0.801 53.982 54.840 -0.095 0.000 0.825 177 L CB 1.842 43.887 42.059 -0.023 0.000 1.243 177 L HN 0.810 nan 8.230 nan 0.000 0.412 178 D N 2.860 123.203 120.400 -0.094 0.000 2.689 178 D HA -0.223 4.893 4.640 0.794 0.000 0.237 178 D C 0.565 176.803 176.300 -0.104 0.000 1.148 178 D CA 0.937 54.890 54.000 -0.079 0.000 0.656 178 D CB -0.673 40.099 40.800 -0.046 0.000 1.050 178 D HN 0.851 nan 8.370 nan 0.000 0.426 179 N N -1.054 117.549 118.700 -0.161 0.000 2.936 179 N HA -0.195 5.021 4.740 0.794 0.000 0.236 179 N C -0.907 174.470 175.510 -0.222 0.000 0.930 179 N CA 1.193 54.132 53.050 -0.185 0.000 0.966 179 N CB -0.531 37.897 38.487 -0.099 0.000 1.090 179 N HN 0.418 nan 8.380 nan 0.000 0.592 180 N N -0.134 118.438 118.700 -0.215 0.000 2.372 180 N HA 0.268 5.485 4.740 0.794 0.000 0.291 180 N C -0.353 175.035 175.510 -0.204 0.000 1.024 180 N CA -0.232 52.729 53.050 -0.147 0.000 0.873 180 N CB 0.387 38.849 38.487 -0.041 0.000 1.206 180 N HN 0.145 nan 8.380 nan 0.000 0.486 181 W N 0.670 121.974 121.300 0.006 0.000 2.202 181 W HA 0.436 5.238 4.660 0.236 0.000 0.332 181 W C 1.331 177.874 176.519 0.040 0.000 1.263 181 W CA -0.261 57.091 57.345 0.012 0.000 1.223 181 W CB 0.803 30.256 29.460 -0.012 0.000 1.128 181 W HN 0.500 nan 8.180 nan 0.000 0.573 182 G N 1.101 110.115 108.800 0.356 0.000 2.849 182 G HA2 0.281 4.718 3.960 0.794 0.000 0.174 182 G HA3 0.281 4.718 3.960 0.794 0.000 0.174 182 G C -0.869 174.164 174.900 0.221 0.000 1.370 182 G CA -0.942 44.301 45.100 0.237 0.000 1.040 182 G HN 0.436 nan 8.290 nan 0.000 0.582 183 R N 1.008 121.617 120.500 0.183 0.000 2.316 183 R HA 0.169 4.986 4.340 0.794 0.000 0.314 183 R C -0.372 176.036 176.300 0.181 0.000 1.069 183 R CA 0.056 56.245 56.100 0.148 0.000 0.959 183 R CB 0.163 30.530 30.300 0.111 0.000 0.987 183 R HN 0.491 nan 8.270 nan 0.000 0.446 184 E N 3.018 123.304 120.200 0.144 0.000 2.383 184 E HA 0.020 4.846 4.350 0.794 0.000 0.264 184 E C -0.691 175.997 176.600 0.146 0.000 1.050 184 E CA 0.245 56.730 56.400 0.142 0.000 0.896 184 E CB 1.004 30.743 29.700 0.064 0.000 0.982 184 E HN 0.503 nan 8.360 nan 0.000 0.424 185 E N 2.523 122.838 120.200 0.192 0.000 2.165 185 E HA 0.305 5.131 4.350 0.794 0.000 0.266 185 E C -0.765 175.915 176.600 0.133 0.000 0.889 185 E CA -0.488 56.019 56.400 0.179 0.000 0.756 185 E CB 1.640 31.507 29.700 0.278 0.000 1.131 185 E HN 0.207 nan 8.360 nan 0.000 0.411 186 R N 2.046 122.596 120.500 0.083 0.000 2.589 186 R HA 0.360 5.176 4.340 0.794 0.000 0.293 186 R C -0.476 175.855 176.300 0.051 0.000 0.963 186 R CA -0.885 55.244 56.100 0.048 0.000 0.905 186 R CB 1.706 32.018 30.300 0.020 0.000 1.144 186 R HN 0.299 nan 8.270 nan 0.000 0.459 187 Q N 0.615 120.440 119.800 0.042 0.000 2.330 187 Q HA 0.279 5.095 4.340 0.794 0.000 0.269 187 Q C -0.184 175.846 176.000 0.050 0.000 1.022 187 Q CA -0.214 55.619 55.803 0.051 0.000 0.796 187 Q CB 2.401 31.178 28.738 0.065 0.000 1.271 187 Q HN 0.631 nan 8.270 nan 0.000 0.450 188 S N 0.926 116.653 115.700 0.044 0.000 2.446 188 S HA 0.047 4.994 4.470 0.794 0.000 0.225 188 S C 0.751 175.396 174.600 0.076 0.000 1.016 188 S CA 0.033 58.259 58.200 0.043 0.000 0.943 188 S CB 0.413 63.626 63.200 0.021 0.000 0.786 188 S HN 0.447 nan 8.310 nan 0.000 0.508 189 V N 3.161 123.113 119.914 0.064 0.000 2.458 189 V HA 0.077 4.673 4.120 0.794 0.000 0.287 189 V C -0.535 175.615 176.094 0.093 0.000 1.009 189 V CA 0.473 62.808 62.300 0.058 0.000 1.091 189 V CB -0.589 31.246 31.823 0.020 0.000 0.960 189 V HN 0.348 nan 8.190 nan 0.000 0.476 190 F N 8.976 128.886 119.950 -0.067 0.000 2.430 190 F HA 0.534 5.534 4.527 0.788 0.000 0.362 190 F C -1.222 174.512 175.800 -0.109 0.000 1.103 190 F CA -1.936 56.014 58.000 -0.083 0.000 1.045 190 F CB 2.037 40.967 39.000 -0.117 0.000 1.276 190 F HN 0.416 nan 8.300 nan 0.000 0.444 191 P HA 0.075 nan 4.420 nan 0.000 0.255 191 P C -0.230 176.764 177.300 -0.510 0.000 1.248 191 P CA 0.341 63.187 63.100 -0.423 0.000 0.807 191 P CB 0.066 31.473 31.700 -0.489 0.000 1.150 192 F N 1.278 120.954 119.950 -0.457 0.000 2.382 192 F HA 0.345 5.348 4.527 0.795 0.000 0.331 192 F C 0.980 176.870 175.800 0.150 0.000 1.121 192 F CA -0.195 57.677 58.000 -0.213 0.000 1.183 192 F CB 0.701 39.433 39.000 -0.445 0.000 1.207 192 F HN -0.230 nan 8.300 nan 0.000 0.555 193 E N 0.195 120.667 120.200 0.453 0.000 2.263 193 E HA 0.280 5.107 4.350 0.794 0.000 0.268 193 E C -1.253 175.588 176.600 0.401 0.000 0.884 193 E CA -0.848 55.799 56.400 0.412 0.000 0.766 193 E CB 1.800 31.641 29.700 0.236 0.000 1.196 193 E HN 0.433 nan 8.360 nan 0.000 0.416 194 S N 1.265 117.185 115.700 0.367 0.000 2.563 194 S HA 0.243 5.189 4.470 0.794 0.000 0.294 194 S C 1.314 175.978 174.600 0.107 0.000 1.279 194 S CA 0.854 59.134 58.200 0.134 0.000 1.069 194 S CB 0.557 63.782 63.200 0.042 0.000 0.828 194 S HN 0.958 nan 8.310 nan 0.000 0.497 195 G N 2.701 111.545 108.800 0.073 0.000 2.205 195 G HA2 -0.254 4.183 3.960 0.794 0.000 0.261 195 G HA3 -0.254 4.183 3.960 0.794 0.000 0.261 195 G C -0.124 174.835 174.900 0.099 0.000 0.980 195 G CA 0.244 45.385 45.100 0.068 0.000 0.632 195 G HN 0.611 nan 8.290 nan 0.000 0.533 196 K N 0.864 121.356 120.400 0.154 0.000 2.156 196 K HA 0.526 5.322 4.320 0.794 0.000 0.254 196 K C -2.751 173.977 176.600 0.214 0.000 0.950 196 K CA -2.180 54.201 56.287 0.156 0.000 0.849 196 K CB 2.042 34.632 32.500 0.150 0.000 1.100 196 K HN -0.042 nan 8.250 nan 0.000 0.434 197 P HA 0.041 nan 4.420 nan 0.000 0.269 197 P C -1.102 176.288 177.300 0.150 0.000 1.209 197 P CA -0.036 63.099 63.100 0.058 0.000 0.776 197 P CB 0.274 31.965 31.700 -0.014 0.000 0.876 198 F N -0.516 119.483 119.950 0.082 0.000 2.650 198 F HA 0.793 5.799 4.527 0.798 0.000 0.320 198 F C -0.852 174.986 175.800 0.064 0.000 1.091 198 F CA -1.435 56.613 58.000 0.081 0.000 0.962 198 F CB 1.970 41.094 39.000 0.207 0.000 1.363 198 F HN 0.088 nan 8.300 nan 0.000 0.482 199 K N 2.421 122.964 120.400 0.238 0.000 2.541 199 K HA 0.644 5.440 4.320 0.794 0.000 0.250 199 K C -2.141 174.613 176.600 0.256 0.000 0.950 199 K CA -0.471 55.900 56.287 0.141 0.000 0.805 199 K CB 1.697 34.221 32.500 0.038 0.000 1.166 199 K HN 0.853 nan 8.250 nan 0.000 0.430 200 I N 3.732 124.490 120.570 0.313 0.000 2.404 200 I HA 0.276 4.922 4.170 0.794 0.000 0.293 200 I C -0.540 175.655 176.117 0.129 0.000 0.992 200 I CA -0.778 60.655 61.300 0.221 0.000 1.149 200 I CB 2.034 40.192 38.000 0.263 0.000 1.315 200 I HN 0.537 nan 8.210 nan 0.000 0.446 201 Q N 5.127 124.977 119.800 0.083 0.000 2.321 201 Q HA 0.572 5.388 4.340 0.794 0.000 0.270 201 Q C -1.373 174.685 176.000 0.098 0.000 1.032 201 Q CA -0.743 55.118 55.803 0.097 0.000 0.784 201 Q CB 3.369 32.160 28.738 0.089 0.000 1.264 201 Q HN 0.392 nan 8.270 nan 0.000 0.448 202 V N 3.569 123.575 119.914 0.154 0.000 2.378 202 V HA 0.339 4.935 4.120 0.794 0.000 0.288 202 V C -0.891 175.333 176.094 0.216 0.000 1.016 202 V CA -0.721 61.700 62.300 0.202 0.000 0.840 202 V CB 1.357 33.371 31.823 0.319 0.000 0.994 202 V HN 0.564 nan 8.190 nan 0.000 0.431 203 L N 6.978 128.315 121.223 0.189 0.000 2.272 203 L HA 0.601 5.417 4.340 0.794 0.000 0.289 203 L C -0.204 176.739 176.870 0.121 0.000 1.032 203 L CA 0.076 55.005 54.840 0.148 0.000 0.810 203 L CB 1.671 43.803 42.059 0.122 0.000 1.205 203 L HN 0.438 nan 8.230 nan 0.000 0.422 204 V N 5.705 125.662 119.914 0.072 0.000 2.455 204 V HA 0.358 4.954 4.120 0.794 0.000 0.273 204 V C 0.341 176.363 176.094 -0.120 0.000 1.045 204 V CA -0.464 61.800 62.300 -0.060 0.000 0.976 204 V CB 0.444 32.225 31.823 -0.071 0.000 0.993 204 V HN 0.755 nan 8.190 nan 0.000 0.475 205 E N 5.768 125.825 120.200 -0.237 0.000 2.281 205 E HA 0.360 5.186 4.350 0.794 0.000 0.257 205 E C -1.927 174.514 176.600 -0.265 0.000 0.971 205 E CA -1.874 54.342 56.400 -0.307 0.000 0.839 205 E CB 1.496 30.827 29.700 -0.615 0.000 1.238 205 E HN 0.239 nan 8.360 nan 0.000 0.412 206 P HA -0.127 nan 4.420 nan 0.000 0.216 206 P C 0.348 177.606 177.300 -0.070 0.000 1.150 206 P CA 1.415 64.436 63.100 -0.132 0.000 0.837 206 P CB 0.310 31.942 31.700 -0.115 0.000 0.786 207 D N -3.164 117.091 120.400 -0.242 0.000 2.423 207 D HA 0.048 5.164 4.640 0.794 0.000 0.208 207 D C 0.794 176.793 176.300 -0.502 0.000 1.068 207 D CA 0.506 54.400 54.000 -0.177 0.000 0.860 207 D CB 0.171 40.930 40.800 -0.068 0.000 0.992 207 D HN 0.416 nan 8.370 nan 0.000 0.504 208 H N -2.024 116.684 119.070 -0.602 0.000 2.977 208 H HA 0.376 5.405 4.556 0.789 0.000 0.350 208 H C -1.268 173.672 175.328 -0.647 0.000 1.238 208 H CA -0.837 54.769 56.048 -0.738 0.000 1.124 208 H CB 0.394 29.968 29.762 -0.314 0.000 1.866 208 H HN -0.314 nan 8.280 nan 0.000 0.550 209 F N 0.943 120.710 119.950 -0.306 0.000 2.408 209 F HA 0.371 5.392 4.527 0.824 0.000 0.344 209 F C 0.681 176.485 175.800 0.007 0.000 1.112 209 F CA -0.397 57.485 58.000 -0.196 0.000 1.096 209 F CB 1.552 40.254 39.000 -0.497 0.000 1.129 209 F HN 0.270 nan 8.300 nan 0.000 0.486 210 K N 2.942 123.520 120.400 0.296 0.000 2.235 210 K HA 0.646 5.442 4.320 0.794 0.000 0.266 210 K C -1.399 175.320 176.600 0.198 0.000 0.980 210 K CA -0.575 55.889 56.287 0.294 0.000 0.849 210 K CB 1.517 34.218 32.500 0.333 0.000 1.098 210 K HN 0.402 nan 8.250 nan 0.000 0.445 211 V N 2.642 122.615 119.914 0.100 0.000 2.459 211 V HA 0.658 5.255 4.120 0.794 0.000 0.295 211 V C -0.524 175.524 176.094 -0.077 0.000 1.029 211 V CA -0.842 61.455 62.300 -0.004 0.000 0.874 211 V CB 1.464 33.231 31.823 -0.093 0.000 0.985 211 V HN 0.887 nan 8.190 nan 0.000 0.438 212 A N 4.390 127.198 122.820 -0.020 0.000 2.356 212 A HA 0.886 5.682 4.320 0.794 0.000 0.310 212 A C -1.102 176.468 177.584 -0.023 0.000 1.075 212 A CA -0.548 51.479 52.037 -0.017 0.000 0.746 212 A CB 1.858 20.894 19.000 0.059 0.000 1.221 212 A HN 0.636 nan 8.150 nan 0.000 0.443 213 V N 2.800 122.673 119.914 -0.069 0.000 2.495 213 V HA 0.353 4.949 4.120 0.794 0.000 0.298 213 V C -0.173 175.870 176.094 -0.085 0.000 1.031 213 V CA -0.747 61.492 62.300 -0.102 0.000 0.871 213 V CB 1.362 32.983 31.823 -0.337 0.000 0.988 213 V HN 0.983 nan 8.190 nan 0.000 0.432 214 N N 3.841 122.525 118.700 -0.026 0.000 2.727 214 N HA -0.199 5.017 4.740 0.794 0.000 0.249 214 N C 0.338 175.842 175.510 -0.009 0.000 1.048 214 N CA 1.238 54.280 53.050 -0.013 0.000 0.714 214 N CB -0.970 37.496 38.487 -0.036 0.000 0.959 214 N HN 0.962 nan 8.380 nan 0.000 0.544 215 D N -4.121 116.283 120.400 0.007 0.000 3.046 215 D HA -0.212 4.905 4.640 0.794 0.000 0.210 215 D C 0.113 176.427 176.300 0.024 0.000 1.124 215 D CA 1.640 55.651 54.000 0.019 0.000 0.986 215 D CB -1.283 39.527 40.800 0.017 0.000 1.118 215 D HN 0.709 nan 8.370 nan 0.000 0.416 216 A N 0.367 123.192 122.820 0.008 0.000 2.304 216 A HA 0.498 5.295 4.320 0.794 0.000 0.323 216 A C -0.169 177.437 177.584 0.038 0.000 1.195 216 A CA -0.477 51.573 52.037 0.023 0.000 0.826 216 A CB 0.965 19.961 19.000 -0.008 0.000 1.184 216 A HN 0.239 nan 8.150 nan 0.000 0.496 217 H N 1.905 120.976 119.070 0.001 0.000 2.964 217 H HA 0.249 5.283 4.556 0.796 0.000 0.328 217 H C 0.497 175.831 175.328 0.011 0.000 1.030 217 H CA 0.390 56.444 56.048 0.011 0.000 1.445 217 H CB 0.695 30.463 29.762 0.010 0.000 1.449 217 H HN 0.564 nan 8.280 nan 0.000 0.581 218 L N 5.037 125.935 121.223 -0.543 0.000 2.435 218 L HA 0.303 5.119 4.340 0.794 0.000 0.195 218 L C -0.864 175.768 176.870 -0.396 0.000 1.072 218 L CA 1.002 55.648 54.840 -0.325 0.000 0.833 218 L CB 0.066 42.047 42.059 -0.130 0.000 1.081 218 L HN 0.709 nan 8.230 nan 0.000 0.485 219 L N -2.842 118.083 121.223 -0.497 0.000 2.720 219 L HA 0.607 5.423 4.340 0.794 0.000 0.261 219 L C -1.371 175.487 176.870 -0.020 0.000 1.046 219 L CA -0.713 54.034 54.840 -0.156 0.000 0.886 219 L CB 1.392 43.508 42.059 0.094 0.000 1.493 219 L HN 0.050 nan 8.230 nan 0.000 0.407 220 Q N 0.252 120.110 119.800 0.096 0.000 2.375 220 Q HA 0.540 5.357 4.340 0.794 0.000 0.271 220 Q C -2.030 174.027 176.000 0.096 0.000 1.074 220 Q CA -0.608 55.231 55.803 0.060 0.000 0.808 220 Q CB 3.145 31.780 28.738 -0.172 0.000 1.327 220 Q HN 0.695 nan 8.270 nan 0.000 0.441 221 Y N 1.841 122.077 120.300 -0.107 0.000 2.332 221 Y HA 0.269 5.338 4.550 0.864 0.000 0.326 221 Y C -0.678 175.126 175.900 -0.160 0.000 0.978 221 Y CA -0.930 57.067 58.100 -0.172 0.000 1.205 221 Y CB 1.027 39.154 38.460 -0.556 0.000 1.131 221 Y HN 0.693 nan 8.280 nan 0.000 0.462 222 N N 3.754 122.184 118.700 -0.449 0.000 2.454 222 N HA -0.019 5.197 4.740 0.794 0.000 0.260 222 N C -0.699 174.599 175.510 -0.354 0.000 1.218 222 N CA 0.131 52.964 53.050 -0.362 0.000 0.904 222 N CB 0.343 38.675 38.487 -0.257 0.000 1.065 222 N HN 0.523 nan 8.380 nan 0.000 0.462 223 H N 3.615 122.616 119.070 -0.115 0.000 3.138 223 H HA 0.014 5.040 4.556 0.783 0.000 0.275 223 H C 0.910 176.229 175.328 -0.016 0.000 0.997 223 H CA 0.559 56.581 56.048 -0.042 0.000 1.460 223 H CB 0.521 30.215 29.762 -0.112 0.000 1.524 223 H HN 0.587 nan 8.280 nan 0.000 0.532 224 R N 2.024 122.642 120.500 0.197 0.000 2.128 224 R HA 0.100 4.917 4.340 0.794 0.000 0.211 224 R C 0.253 176.641 176.300 0.146 0.000 1.067 224 R CA 0.296 56.481 56.100 0.141 0.000 1.010 224 R CB 0.692 31.097 30.300 0.175 0.000 0.922 224 R HN 0.161 nan 8.270 nan 0.000 0.457 225 V N 3.250 123.281 119.914 0.194 0.000 2.348 225 V HA 0.082 4.679 4.120 0.794 0.000 0.270 225 V C 0.797 176.919 176.094 0.046 0.000 1.037 225 V CA -0.039 62.337 62.300 0.126 0.000 0.872 225 V CB 1.432 33.354 31.823 0.165 0.000 1.002 225 V HN 0.205 nan 8.190 nan 0.000 0.464 226 K N 3.180 123.583 120.400 0.006 0.000 2.305 226 K HA 0.066 4.863 4.320 0.794 0.000 0.199 226 K C 0.486 177.032 176.600 -0.090 0.000 1.047 226 K CA 0.350 56.603 56.287 -0.057 0.000 0.976 226 K CB 0.265 32.749 32.500 -0.027 0.000 0.765 226 K HN 0.437 nan 8.250 nan 0.000 0.474 227 K N 2.449 122.819 120.400 -0.050 0.000 2.155 227 K HA 0.174 4.970 4.320 0.794 0.000 0.240 227 K C 1.154 177.716 176.600 -0.063 0.000 1.193 227 K CA -0.190 56.067 56.287 -0.050 0.000 1.104 227 K CB -0.024 32.464 32.500 -0.020 0.000 1.558 227 K HN 0.018 nan 8.250 nan 0.000 0.313 228 L N 0.860 122.006 121.223 -0.129 0.000 2.043 228 L HA -0.293 4.523 4.340 0.794 0.000 0.212 228 L C 1.860 178.691 176.870 -0.065 0.000 1.075 228 L CA 1.830 56.582 54.840 -0.148 0.000 0.752 228 L CB -0.864 41.035 42.059 -0.267 0.000 0.891 228 L HN 0.660 nan 8.230 nan 0.000 0.432 229 N N -0.136 118.530 118.700 -0.057 0.000 2.519 229 N HA -0.210 5.006 4.740 0.794 0.000 0.186 229 N C 1.402 176.907 175.510 -0.008 0.000 1.062 229 N CA 0.998 54.030 53.050 -0.031 0.000 0.910 229 N CB -0.165 38.303 38.487 -0.032 0.000 0.958 229 N HN 0.441 nan 8.380 nan 0.000 0.445 230 E N -0.220 119.980 120.200 0.000 0.000 2.472 230 E HA 0.161 4.987 4.350 0.794 0.000 0.196 230 E C -0.171 176.457 176.600 0.047 0.000 1.033 230 E CA -0.084 56.327 56.400 0.018 0.000 0.886 230 E CB 0.348 30.056 29.700 0.013 0.000 0.944 230 E HN 0.510 nan 8.360 nan 0.000 0.492 231 I N 2.259 122.872 120.570 0.071 0.000 2.260 231 I HA -0.002 4.644 4.170 0.794 0.000 0.297 231 I C 0.776 176.971 176.117 0.129 0.000 1.143 231 I CA 0.026 61.411 61.300 0.143 0.000 1.271 231 I CB 0.521 38.657 38.000 0.227 0.000 1.461 231 I HN -0.028 nan 8.210 nan 0.000 0.530 232 S N 3.960 119.714 115.700 0.091 0.000 2.650 232 S HA 0.354 5.300 4.470 0.794 0.000 0.240 232 S C 0.202 174.827 174.600 0.042 0.000 1.007 232 S CA -0.517 57.715 58.200 0.053 0.000 0.984 232 S CB 0.179 63.394 63.200 0.025 0.000 0.910 232 S HN 0.521 nan 8.310 nan 0.000 0.509 233 K N 0.618 121.054 120.400 0.059 0.000 2.527 233 K HA 0.581 5.378 4.320 0.794 0.000 0.260 233 K C -2.262 174.317 176.600 -0.034 0.000 0.937 233 K CA -0.760 55.533 56.287 0.009 0.000 0.826 233 K CB 2.254 34.749 32.500 -0.007 0.000 1.359 233 K HN 0.172 nan 8.250 nan 0.000 0.434 234 L N 1.367 122.523 121.223 -0.112 0.000 2.372 234 L HA 0.620 5.436 4.340 0.794 0.000 0.274 234 L C -0.737 176.022 176.870 -0.185 0.000 0.988 234 L CA 0.061 54.722 54.840 -0.299 0.000 0.833 234 L CB 1.706 43.519 42.059 -0.410 0.000 1.236 234 L HN 0.649 nan 8.230 nan 0.000 0.410 235 G N 5.925 114.619 108.800 -0.177 0.000 2.343 235 G HA2 0.625 5.061 3.960 0.794 0.000 0.319 235 G HA3 0.625 5.061 3.960 0.794 0.000 0.319 235 G C -0.860 173.997 174.900 -0.072 0.000 1.126 235 G CA -0.430 44.619 45.100 -0.085 0.000 0.889 235 G HN 0.610 nan 8.290 nan 0.000 0.457 236 I N 2.285 122.861 120.570 0.009 0.000 2.389 236 I HA 0.470 5.116 4.170 0.794 0.000 0.288 236 I C 0.185 176.334 176.117 0.055 0.000 0.999 236 I CA -0.428 60.894 61.300 0.036 0.000 1.129 236 I CB 1.955 40.020 38.000 0.108 0.000 1.288 236 I HN 0.630 nan 8.210 nan 0.000 0.444 237 S N 3.825 119.538 115.700 0.023 0.000 2.705 237 S HA 1.020 5.966 4.470 0.794 0.000 0.280 237 S C -0.332 174.267 174.600 -0.003 0.000 1.174 237 S CA -0.296 57.918 58.200 0.023 0.000 0.823 237 S CB 2.168 65.382 63.200 0.024 0.000 1.162 237 S HN 1.270 nan 8.310 nan 0.000 0.487 238 G N 0.277 109.073 108.800 -0.007 0.000 2.373 238 G HA2 0.111 4.548 3.960 0.794 0.000 0.634 238 G HA3 0.111 4.548 3.960 0.794 0.000 0.634 238 G C -1.920 172.959 174.900 -0.035 0.000 1.267 238 G CA -0.438 44.643 45.100 -0.032 0.000 1.008 238 G HN 0.785 nan 8.290 nan 0.000 0.497 239 D N 1.301 121.659 120.400 -0.071 0.000 2.619 239 D HA 0.403 5.519 4.640 0.794 0.000 0.224 239 D C 0.789 177.051 176.300 -0.062 0.000 1.133 239 D CA 0.802 54.749 54.000 -0.088 0.000 1.017 239 D CB -0.304 40.399 40.800 -0.161 0.000 1.077 239 D HN 0.756 nan 8.370 nan 0.000 0.503 240 I N -3.168 117.405 120.570 0.005 0.000 3.095 240 I HA 0.460 5.107 4.170 0.794 0.000 0.310 240 I C -1.113 175.045 176.117 0.069 0.000 1.196 240 I CA -1.089 60.263 61.300 0.086 0.000 0.985 240 I CB 2.871 40.993 38.000 0.204 0.000 1.250 240 I HN -0.361 nan 8.210 nan 0.000 0.446 241 D N 3.918 124.363 120.400 0.076 0.000 2.329 241 D HA 0.380 5.497 4.640 0.794 0.000 0.232 241 D C -0.909 175.391 176.300 -0.000 0.000 1.088 241 D CA -0.109 53.903 54.000 0.020 0.000 0.835 241 D CB 2.429 43.230 40.800 0.001 0.000 1.078 241 D HN 0.373 nan 8.370 nan 0.000 0.495 242 L N 2.690 123.896 121.223 -0.029 0.000 2.281 242 L HA 0.208 5.024 4.340 0.794 0.000 0.285 242 L C 1.105 177.891 176.870 -0.141 0.000 1.074 242 L CA 0.482 55.273 54.840 -0.083 0.000 0.817 242 L CB 1.072 43.061 42.059 -0.115 0.000 1.168 242 L HN 0.264 nan 8.230 nan 0.000 0.434 243 T N 1.510 115.964 114.554 -0.167 0.000 3.021 243 T HA 0.172 4.998 4.350 0.794 0.000 0.245 243 T C 0.321 174.921 174.700 -0.167 0.000 1.028 243 T CA 0.608 62.612 62.100 -0.158 0.000 1.139 243 T CB 0.085 68.856 68.868 -0.162 0.000 0.884 243 T HN 0.540 nan 8.240 nan 0.000 0.457 244 S N -0.403 115.190 115.700 -0.178 0.000 2.537 244 S HA 0.690 5.637 4.470 0.794 0.000 0.271 244 S C -2.095 172.424 174.600 -0.135 0.000 1.148 244 S CA -0.512 57.594 58.200 -0.156 0.000 0.868 244 S CB 1.588 64.720 63.200 -0.114 0.000 1.115 244 S HN 0.428 nan 8.310 nan 0.000 0.461 245 A N 2.414 125.164 122.820 -0.115 0.000 2.497 245 A HA 0.797 5.593 4.320 0.794 0.000 0.280 245 A C -0.441 177.151 177.584 0.013 0.000 1.065 245 A CA -0.132 51.890 52.037 -0.026 0.000 0.781 245 A CB 0.863 19.853 19.000 -0.017 0.000 1.289 245 A HN 1.587 nan 8.150 nan 0.000 0.415 246 S N 0.874 116.589 115.700 0.024 0.000 2.688 246 S HA 0.944 5.890 4.470 0.794 0.000 0.275 246 S C -0.916 173.710 174.600 0.043 0.000 1.175 246 S CA -0.575 57.584 58.200 -0.068 0.000 0.818 246 S CB 1.255 64.376 63.200 -0.132 0.000 1.157 246 S HN 1.810 nan 8.310 nan 0.000 0.482 247 Y N -1.972 118.375 120.300 0.077 0.000 2.588 247 Y HA 0.912 5.938 4.550 0.795 0.000 0.343 247 Y C -0.325 175.616 175.900 0.068 0.000 1.065 247 Y CA -0.702 57.450 58.100 0.087 0.000 1.038 247 Y CB 1.322 39.848 38.460 0.110 0.000 1.297 247 Y HN 1.002 nan 8.280 nan 0.000 0.467 248 T N 1.582 116.311 114.554 0.293 0.000 2.711 248 T HA 0.626 5.452 4.350 0.794 0.000 0.302 248 T C -1.776 173.028 174.700 0.175 0.000 1.373 248 T CA -0.921 61.294 62.100 0.191 0.000 1.000 248 T CB 1.221 70.143 68.868 0.090 0.000 1.483 248 T HN 0.675 nan 8.240 nan 0.000 0.499 249 M N 3.094 122.766 119.600 0.120 0.000 2.311 249 M HA 0.515 5.471 4.480 0.794 0.000 0.325 249 M C -0.030 176.308 176.300 0.063 0.000 1.061 249 M CA -0.719 54.634 55.300 0.087 0.000 0.957 249 M CB 0.928 33.571 32.600 0.072 0.000 1.646 249 M HN 0.704 nan 8.290 nan 0.000 0.434 250 I N 0.000 120.602 120.570 0.054 0.000 2.984 250 I HA 0.000 4.646 4.170 0.794 0.000 0.288 250 I CA 0.000 61.325 61.300 0.041 0.000 1.566 250 I CB 0.000 38.026 38.000 0.043 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494