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 3ccr_1_Y DATA FIRST_RESID 95 DATA SEQUENCE TELQARGLTE KTPDLSDEDA RLLTQRHRVG KPQFNRQDHH KKKRVSTSWR DATA SEQUENCE KPRGQLSKQR RGIKGKGDTV EAGFRSPTAV RGKHPSGFEE VRVHNVDDLE DATA SEQUENCE GVDGDTEAVR IASKVGARKR ERIEEEAEDA GIRVLNPTYV EV 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 95 T HA 0.000 nan 4.350 nan 0.000 0.228 95 T C 0.000 174.711 174.700 0.018 0.000 1.109 95 T CA 0.000 62.108 62.100 0.014 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 1.456 121.669 120.200 0.023 0.000 2.369 96 E HA 0.723 5.073 4.350 0.000 0.000 0.270 96 E C -1.219 175.409 176.600 0.048 0.000 0.909 96 E CA -1.092 55.328 56.400 0.033 0.000 0.775 96 E CB 1.703 31.422 29.700 0.031 0.000 1.270 96 E HN 0.176 nan 8.360 nan 0.000 0.445 97 L N 1.542 122.809 121.223 0.072 0.000 2.380 97 L HA 0.260 4.600 4.340 0.000 0.000 0.273 97 L C -0.052 176.903 176.870 0.142 0.000 1.138 97 L CA 0.035 54.950 54.840 0.125 0.000 0.832 97 L CB 0.592 42.756 42.059 0.175 0.000 1.124 97 L HN 0.550 nan 8.230 nan 0.000 0.454 98 Q N 2.354 122.211 119.800 0.095 0.000 2.268 98 Q HA 0.469 4.809 4.340 0.000 0.000 0.266 98 Q C -0.996 174.875 176.000 -0.215 0.000 1.006 98 Q CA -0.702 55.097 55.803 -0.007 0.000 0.824 98 Q CB 2.507 31.234 28.738 -0.019 0.000 1.306 98 Q HN 0.759 nan 8.270 nan 0.000 0.424 99 A N 2.806 125.300 122.820 -0.543 0.000 2.440 99 A HA 0.350 4.670 4.320 0.000 0.000 0.251 99 A C -0.002 177.354 177.584 -0.380 0.000 1.089 99 A CA -0.114 51.410 52.037 -0.855 0.000 0.779 99 A CB 0.333 18.582 19.000 -1.252 0.000 1.022 99 A HN 0.674 nan 8.150 nan 0.000 0.492 100 R N 0.962 121.287 120.500 -0.292 0.000 2.738 100 R HA 0.479 4.819 4.340 0.000 0.000 0.268 100 R C 0.958 177.167 176.300 -0.151 0.000 1.062 100 R CA 0.999 57.000 56.100 -0.166 0.000 1.158 100 R CB 0.297 30.525 30.300 -0.119 0.000 1.046 100 R HN 1.603 nan 8.270 nan 0.000 0.493 101 G N 0.532 109.268 108.800 -0.106 0.000 2.698 101 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 101 G C -0.499 174.353 174.900 -0.080 0.000 1.345 101 G CA -0.867 44.178 45.100 -0.092 0.000 0.871 101 G HN 0.471 nan 8.290 nan 0.000 0.540 102 L N 1.471 122.652 121.223 -0.069 0.000 2.598 102 L HA 0.263 4.603 4.340 0.000 0.000 0.241 102 L C 2.063 178.909 176.870 -0.039 0.000 1.244 102 L CA 0.029 54.843 54.840 -0.044 0.000 1.198 102 L CB -0.220 41.822 42.059 -0.029 0.000 1.448 102 L HN 0.702 nan 8.230 nan 0.000 0.406 103 T N -0.569 113.956 114.554 -0.047 0.000 2.699 103 T HA -0.163 4.187 4.350 0.000 0.000 0.268 103 T C 1.648 176.357 174.700 0.015 0.000 1.036 103 T CA 1.526 63.609 62.100 -0.028 0.000 1.147 103 T CB 0.038 68.885 68.868 -0.035 0.000 0.862 103 T HN 0.456 nan 8.240 nan 0.000 0.446 104 E N 0.933 121.145 120.200 0.020 0.000 2.358 104 E HA 0.066 4.416 4.350 0.000 0.000 0.195 104 E C 0.973 177.611 176.600 0.064 0.000 1.010 104 E CA 0.143 56.566 56.400 0.040 0.000 0.856 104 E CB -0.170 29.546 29.700 0.026 0.000 0.795 104 E HN 0.503 nan 8.360 nan 0.000 0.504 105 K N 1.645 122.090 120.400 0.076 0.000 2.491 105 K HA -0.028 4.292 4.320 0.000 0.000 0.279 105 K C -0.264 176.482 176.600 0.244 0.000 1.026 105 K CA 0.570 56.936 56.287 0.131 0.000 1.070 105 K CB 0.388 32.966 32.500 0.130 0.000 0.887 105 K HN -0.184 nan 8.250 nan 0.000 0.481 106 T N 5.563 120.188 114.554 0.118 0.000 2.885 106 T HA 0.495 4.845 4.350 0.000 0.000 0.285 106 T C -2.513 172.009 174.700 -0.296 0.000 1.019 106 T CA -2.032 60.030 62.100 -0.064 0.000 1.010 106 T CB 1.274 70.097 68.868 -0.075 0.000 1.022 106 T HN 0.572 nan 8.240 nan 0.000 0.466 107 P HA 0.283 nan 4.420 nan 0.000 0.275 107 P C -1.333 175.779 177.300 -0.313 0.000 1.266 107 P CA -0.348 62.325 63.100 -0.712 0.000 0.793 107 P CB 0.634 31.670 31.700 -1.107 0.000 1.074 108 D N 0.556 120.842 120.400 -0.189 0.000 2.440 108 D HA 0.379 5.019 4.640 0.000 0.000 0.239 108 D C -0.605 175.638 176.300 -0.095 0.000 1.084 108 D CA -0.412 53.522 54.000 -0.110 0.000 0.843 108 D CB 1.094 41.858 40.800 -0.060 0.000 1.097 108 D HN 0.231 nan 8.370 nan 0.000 0.531 109 L N 1.376 122.546 121.223 -0.088 0.000 2.334 109 L HA 0.322 4.662 4.340 0.000 0.000 0.273 109 L C 0.788 177.633 176.870 -0.042 0.000 1.013 109 L CA -1.051 53.750 54.840 -0.065 0.000 0.816 109 L CB 2.031 44.046 42.059 -0.072 0.000 1.278 109 L HN 0.459 nan 8.230 nan 0.000 0.431 110 S N -0.441 115.241 115.700 -0.030 0.000 2.549 110 S HA 0.012 4.482 4.470 0.000 0.000 0.283 110 S C 0.633 175.220 174.600 -0.020 0.000 1.320 110 S CA -0.740 57.448 58.200 -0.021 0.000 1.058 110 S CB 0.782 63.974 63.200 -0.014 0.000 0.882 110 S HN 0.624 nan 8.310 nan 0.000 0.498 111 D N 1.803 122.192 120.400 -0.018 0.000 2.248 111 D HA -0.243 4.397 4.640 0.000 0.000 0.191 111 D C 1.603 177.896 176.300 -0.013 0.000 1.013 111 D CA 2.227 56.217 54.000 -0.016 0.000 0.883 111 D CB -0.262 40.531 40.800 -0.012 0.000 0.915 111 D HN 0.856 nan 8.370 nan 0.000 0.448 112 E N 0.805 120.999 120.200 -0.010 0.000 2.017 112 E HA -0.147 4.203 4.350 0.000 0.000 0.193 112 E C 1.536 178.131 176.600 -0.007 0.000 0.997 112 E CA 1.435 57.831 56.400 -0.007 0.000 0.804 112 E CB -0.197 29.500 29.700 -0.005 0.000 0.757 112 E HN 0.097 nan 8.360 nan 0.000 0.448 113 D N 0.036 120.430 120.400 -0.010 0.000 2.158 113 D HA -0.198 4.442 4.640 0.000 0.000 0.197 113 D C 1.726 178.017 176.300 -0.014 0.000 0.995 113 D CA 1.625 55.619 54.000 -0.010 0.000 0.846 113 D CB -0.515 40.276 40.800 -0.015 0.000 0.941 113 D HN 0.330 nan 8.370 nan 0.000 0.456 114 A N 0.854 123.661 122.820 -0.021 0.000 1.858 114 A HA -0.200 4.120 4.320 0.000 0.000 0.216 114 A C 2.191 179.767 177.584 -0.013 0.000 1.190 114 A CA 1.837 53.858 52.037 -0.025 0.000 0.617 114 A CB -0.572 18.409 19.000 -0.031 0.000 0.827 114 A HN 0.174 nan 8.150 nan 0.000 0.443 115 R N -0.232 120.263 120.500 -0.008 0.000 2.097 115 R HA -0.141 4.199 4.340 0.000 0.000 0.236 115 R C 2.016 178.320 176.300 0.007 0.000 1.135 115 R CA 2.016 58.115 56.100 -0.001 0.000 0.934 115 R CB -0.580 29.720 30.300 -0.001 0.000 0.846 115 R HN 0.482 nan 8.270 nan 0.000 0.431 116 L N 0.849 122.076 121.223 0.006 0.000 2.127 116 L HA -0.203 4.137 4.340 0.000 0.000 0.211 116 L C 2.515 179.397 176.870 0.020 0.000 1.089 116 L CA 0.665 55.511 54.840 0.011 0.000 0.757 116 L CB -0.437 41.627 42.059 0.008 0.000 0.899 116 L HN 0.333 nan 8.230 nan 0.000 0.434 117 L N -0.377 120.855 121.223 0.015 0.000 2.007 117 L HA -0.146 4.194 4.340 0.000 0.000 0.205 117 L C 2.459 179.355 176.870 0.044 0.000 1.073 117 L CA 2.187 57.041 54.840 0.022 0.000 0.744 117 L CB -0.774 41.284 42.059 -0.001 0.000 0.898 117 L HN 0.182 nan 8.230 nan 0.000 0.435 118 T N -1.179 113.392 114.554 0.029 0.000 3.077 118 T HA -0.204 4.146 4.350 0.000 0.000 0.269 118 T C 1.596 176.351 174.700 0.091 0.000 1.146 118 T CA 1.395 63.529 62.100 0.056 0.000 1.091 118 T CB -0.302 68.581 68.868 0.025 0.000 0.892 118 T HN 0.573 nan 8.240 nan 0.000 0.533 119 Q N 1.077 120.914 119.800 0.062 0.000 2.107 119 Q HA 0.064 4.404 4.340 0.000 0.000 0.195 119 Q C 2.563 178.594 176.000 0.052 0.000 0.964 119 Q CA 0.236 56.067 55.803 0.047 0.000 0.833 119 Q CB -0.053 28.701 28.738 0.026 0.000 0.910 119 Q HN 0.399 nan 8.270 nan 0.000 0.465 120 R N -0.077 120.458 120.500 0.059 0.000 2.096 120 R HA -0.253 4.087 4.340 0.000 0.000 0.240 120 R C 2.460 178.801 176.300 0.068 0.000 1.139 120 R CA 1.949 58.083 56.100 0.057 0.000 0.952 120 R CB -0.639 29.696 30.300 0.059 0.000 0.854 120 R HN 0.521 nan 8.270 nan 0.000 0.436 121 H N 0.407 119.479 119.070 0.003 0.000 2.352 121 H HA -0.167 4.390 4.556 0.000 0.000 0.299 121 H C 2.201 177.529 175.328 0.000 0.000 1.097 121 H CA 2.081 58.128 56.048 -0.001 0.000 1.311 121 H CB -0.029 29.731 29.762 -0.003 0.000 1.377 121 H HN 0.222 nan 8.280 nan 0.000 0.504 122 R N 0.441 120.914 120.500 -0.045 0.000 2.061 122 R HA -0.100 4.240 4.340 0.000 0.000 0.230 122 R C 2.481 178.725 176.300 -0.094 0.000 1.140 122 R CA 1.705 57.751 56.100 -0.090 0.000 0.940 122 R CB -0.285 30.020 30.300 0.008 0.000 0.839 122 R HN 0.197 nan 8.270 nan 0.000 0.429 123 V N 0.278 120.168 119.914 -0.040 0.000 2.237 123 V HA -0.044 4.076 4.120 0.000 0.000 0.245 123 V C 1.697 177.775 176.094 -0.028 0.000 1.046 123 V CA 1.679 63.964 62.300 -0.024 0.000 1.007 123 V CB -1.312 30.512 31.823 0.001 0.000 0.638 123 V HN 0.854 nan 8.190 nan 0.000 0.445 124 G N 1.027 109.815 108.800 -0.019 0.000 2.598 124 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 124 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 124 G C -0.255 174.667 174.900 0.037 0.000 1.302 124 G CA 0.365 45.457 45.100 -0.014 0.000 0.903 124 G HN 0.975 nan 8.290 nan 0.000 0.575 125 K N -1.063 119.344 120.400 0.012 0.000 2.658 125 K HA 0.636 4.956 4.320 0.000 0.000 0.293 125 K C -3.059 173.444 176.600 -0.162 0.000 1.026 125 K CA -1.122 55.173 56.287 0.014 0.000 0.871 125 K CB 1.414 33.982 32.500 0.113 0.000 1.524 125 K HN 0.693 nan 8.250 nan 0.000 0.400 126 P HA 0.111 nan 4.420 nan 0.000 0.274 126 P C 0.066 177.045 177.300 -0.536 0.000 1.246 126 P CA -0.294 62.439 63.100 -0.613 0.000 0.795 126 P CB 0.857 31.927 31.700 -1.049 0.000 1.006 127 Q N -0.092 119.510 119.800 -0.330 0.000 2.181 127 Q HA -0.127 4.213 4.340 0.000 0.000 0.205 127 Q C 0.251 176.219 176.000 -0.052 0.000 0.980 127 Q CA 0.927 56.643 55.803 -0.145 0.000 0.862 127 Q CB -0.466 28.226 28.738 -0.076 0.000 0.905 127 Q HN 0.485 nan 8.270 nan 0.000 0.429 128 F N 0.203 120.064 119.950 -0.148 0.000 3.084 128 F HA -0.249 4.278 4.527 0.000 0.000 0.286 128 F C -0.017 175.846 175.800 0.105 0.000 0.855 128 F CA -0.410 57.460 58.000 -0.217 0.000 1.091 128 F CB -1.348 37.376 39.000 -0.459 0.000 1.177 128 F HN 0.159 nan 8.300 nan 0.000 0.542 129 N N 1.260 120.117 118.700 0.263 0.000 2.482 129 N HA 0.131 4.871 4.740 0.000 0.000 0.260 129 N C 0.487 176.225 175.510 0.380 0.000 1.236 129 N CA -0.385 52.774 53.050 0.183 0.000 0.938 129 N CB 0.460 38.817 38.487 -0.217 0.000 1.128 129 N HN 0.284 nan 8.380 nan 0.000 0.448 130 R N 1.220 121.841 120.500 0.201 0.000 2.585 130 R HA -0.086 4.254 4.340 0.000 0.000 0.275 130 R C 0.247 176.647 176.300 0.165 0.000 1.018 130 R CA -0.154 55.978 56.100 0.054 0.000 1.072 130 R CB 0.357 30.626 30.300 -0.053 0.000 0.953 130 R HN 0.582 nan 8.270 nan 0.000 0.419 131 Q N 3.695 123.513 119.800 0.030 0.000 2.283 131 Q HA -0.144 4.196 4.340 0.000 0.000 0.301 131 Q C -0.642 175.356 176.000 -0.003 0.000 1.063 131 Q CA 0.362 56.201 55.803 0.061 0.000 0.952 131 Q CB 0.550 29.284 28.738 -0.007 0.000 1.166 131 Q HN 0.715 nan 8.270 nan 0.000 0.381 132 D N 0.700 121.048 120.400 -0.087 0.000 3.059 132 D HA -0.276 4.364 4.640 0.000 0.000 0.213 132 D C 1.013 177.070 176.300 -0.406 0.000 1.144 132 D CA 1.529 55.302 54.000 -0.379 0.000 0.975 132 D CB -1.362 39.298 40.800 -0.233 0.000 1.125 132 D HN 1.000 nan 8.370 nan 0.000 0.412 133 H N 0.658 119.649 119.070 -0.131 0.000 2.431 133 H HA -0.207 4.349 4.556 0.000 0.000 0.297 133 H C 1.719 177.024 175.328 -0.038 0.000 1.115 133 H CA 2.172 58.191 56.048 -0.048 0.000 1.277 133 H CB -0.808 28.978 29.762 0.041 0.000 1.372 133 H HN 0.643 nan 8.280 nan 0.000 0.516 134 H N 0.042 118.617 119.070 -0.825 0.000 2.555 134 H HA 0.240 4.796 4.556 0.000 0.000 0.269 134 H C 1.561 176.765 175.328 -0.208 0.000 0.988 134 H CA 0.297 56.053 56.048 -0.488 0.000 1.178 134 H CB 0.050 29.488 29.762 -0.540 0.000 1.373 134 H HN 0.290 nan 8.280 nan 0.000 0.588 135 K N -0.461 119.664 120.400 -0.458 0.000 2.361 135 K HA 0.138 4.458 4.320 0.000 0.000 0.194 135 K C -0.155 176.365 176.600 -0.134 0.000 1.032 135 K CA 0.086 56.220 56.287 -0.255 0.000 1.048 135 K CB 0.587 32.901 32.500 -0.310 0.000 0.842 135 K HN -0.002 nan 8.250 nan 0.000 0.526 136 K N 0.619 120.949 120.400 -0.115 0.000 2.588 136 K HA 0.175 4.495 4.320 0.000 0.000 0.250 136 K C -0.221 176.362 176.600 -0.027 0.000 0.972 136 K CA -0.205 56.046 56.287 -0.060 0.000 0.821 136 K CB 1.183 33.646 32.500 -0.062 0.000 1.249 136 K HN -0.266 nan 8.250 nan 0.000 0.442 137 K N 1.691 122.085 120.400 -0.010 0.000 2.218 137 K HA -0.200 4.120 4.320 0.000 0.000 0.205 137 K C 1.412 178.019 176.600 0.012 0.000 1.046 137 K CA 1.697 57.989 56.287 0.009 0.000 0.933 137 K CB 0.079 32.584 32.500 0.008 0.000 0.728 137 K HN 0.534 nan 8.250 nan 0.000 0.454 138 R N 0.376 120.876 120.500 0.000 0.000 2.193 138 R HA 0.021 4.361 4.340 0.000 0.000 0.213 138 R C 0.245 176.546 176.300 0.003 0.000 1.055 138 R CA 0.434 56.535 56.100 0.000 0.000 0.995 138 R CB -0.063 30.232 30.300 -0.008 0.000 0.893 138 R HN -0.148 nan 8.270 nan 0.000 0.459 139 V N 3.581 123.498 119.914 0.004 0.000 2.368 139 V HA 0.109 4.229 4.120 0.000 0.000 0.266 139 V C 0.432 176.560 176.094 0.057 0.000 1.045 139 V CA -0.505 61.802 62.300 0.012 0.000 0.899 139 V CB 1.028 32.846 31.823 -0.007 0.000 1.006 139 V HN 0.438 nan 8.190 nan 0.000 0.470 140 S N 3.096 118.823 115.700 0.044 0.000 2.624 140 S HA 0.113 4.583 4.470 0.000 0.000 0.263 140 S C 1.371 176.003 174.600 0.052 0.000 1.287 140 S CA 0.334 58.566 58.200 0.054 0.000 0.990 140 S CB 1.227 64.442 63.200 0.025 0.000 0.950 140 S HN 0.671 nan 8.310 nan 0.000 0.561 141 T N 0.696 115.248 114.554 -0.003 0.000 2.867 141 T HA -0.008 4.342 4.350 0.000 0.000 0.268 141 T C 1.056 175.721 174.700 -0.059 0.000 1.057 141 T CA 1.200 63.210 62.100 -0.150 0.000 1.136 141 T CB -0.642 68.120 68.868 -0.176 0.000 0.874 141 T HN 0.704 nan 8.240 nan 0.000 0.466 142 S N 1.465 117.166 115.700 0.001 0.000 2.558 142 S HA 0.001 4.471 4.470 0.000 0.000 0.293 142 S C -0.220 174.432 174.600 0.088 0.000 1.292 142 S CA -0.612 57.618 58.200 0.051 0.000 1.063 142 S CB -0.149 63.072 63.200 0.035 0.000 0.831 142 S HN 0.505 nan 8.310 nan 0.000 0.499 143 W N 6.292 127.578 121.300 -0.024 0.000 2.223 143 W HA 0.227 4.887 4.660 0.000 0.000 0.334 143 W C -0.309 176.202 176.519 -0.014 0.000 1.334 143 W CA -0.302 57.035 57.345 -0.013 0.000 1.246 143 W CB 0.343 29.787 29.460 -0.026 0.000 1.184 143 W HN 0.553 nan 8.180 nan 0.000 0.563 144 R N 5.382 125.295 120.500 -0.978 0.000 2.510 144 R HA 0.086 4.426 4.340 0.000 0.000 0.287 144 R C -0.489 175.108 176.300 -1.172 0.000 1.084 144 R CA -1.018 54.623 56.100 -0.765 0.000 0.934 144 R CB 1.815 31.882 30.300 -0.389 0.000 1.201 144 R HN 0.581 nan 8.270 nan 0.000 0.431 145 K N 4.584 124.545 120.400 -0.733 0.000 2.504 145 K HA 0.001 4.321 4.320 0.000 0.000 0.278 145 K C -1.798 174.608 176.600 -0.323 0.000 1.025 145 K CA -0.544 55.528 56.287 -0.359 0.000 1.093 145 K CB 0.430 32.920 32.500 -0.017 0.000 0.873 145 K HN 0.201 nan 8.250 nan 0.000 0.483 146 P HA 0.041 nan 4.420 nan 0.000 0.269 146 P C -0.804 176.457 177.300 -0.065 0.000 1.263 146 P CA 0.092 63.099 63.100 -0.154 0.000 0.813 146 P CB 0.641 32.299 31.700 -0.070 0.000 0.868 147 R N 2.002 122.458 120.500 -0.073 0.000 2.312 147 R HA 0.147 4.487 4.340 0.000 0.000 0.205 147 R C 1.386 177.671 176.300 -0.025 0.000 0.904 147 R CA -0.119 55.958 56.100 -0.039 0.000 1.052 147 R CB 0.291 30.564 30.300 -0.044 0.000 1.014 147 R HN 0.467 nan 8.270 nan 0.000 0.503 148 G N 0.992 109.775 108.800 -0.028 0.000 2.380 148 G HA2 -0.091 3.869 3.960 0.000 0.000 0.242 148 G HA3 -0.091 3.869 3.960 0.000 0.000 0.242 148 G C 0.630 175.526 174.900 -0.006 0.000 1.298 148 G CA -0.410 44.679 45.100 -0.018 0.000 0.878 148 G HN 0.130 nan 8.290 nan 0.000 0.542 149 Q N 1.247 121.045 119.800 -0.004 0.000 2.234 149 Q HA -0.082 4.258 4.340 0.000 0.000 0.206 149 Q C 2.168 178.171 176.000 0.005 0.000 0.980 149 Q CA 1.143 56.947 55.803 0.001 0.000 0.869 149 Q CB -0.006 28.733 28.738 0.000 0.000 0.912 149 Q HN 0.689 nan 8.270 nan 0.000 0.436 150 L N -0.269 120.955 121.223 0.002 0.000 2.766 150 L HA 0.186 4.526 4.340 0.000 0.000 0.242 150 L C 0.859 177.733 176.870 0.007 0.000 1.136 150 L CA -0.381 54.462 54.840 0.005 0.000 0.933 150 L CB 0.468 42.528 42.059 0.001 0.000 1.241 150 L HN -0.123 nan 8.230 nan 0.000 0.522 151 S N 1.056 116.758 115.700 0.005 0.000 2.784 151 S HA -0.072 4.398 4.470 0.000 0.000 0.322 151 S C 1.470 176.083 174.600 0.022 0.000 1.234 151 S CA -0.160 58.044 58.200 0.007 0.000 1.064 151 S CB 0.424 63.625 63.200 0.002 0.000 0.787 151 S HN 0.159 nan 8.310 nan 0.000 0.506 152 K N 4.433 124.848 120.400 0.024 0.000 2.002 152 K HA -0.168 4.152 4.320 0.000 0.000 0.209 152 K C 2.156 178.788 176.600 0.054 0.000 1.048 152 K CA 1.806 58.114 56.287 0.035 0.000 0.930 152 K CB -0.827 31.692 32.500 0.033 0.000 0.714 152 K HN 0.878 nan 8.250 nan 0.000 0.438 153 Q N 1.081 120.920 119.800 0.065 0.000 2.096 153 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 153 Q C 2.308 178.375 176.000 0.112 0.000 0.982 153 Q CA 1.526 57.391 55.803 0.103 0.000 0.850 153 Q CB -0.032 28.783 28.738 0.128 0.000 0.901 153 Q HN 0.211 nan 8.270 nan 0.000 0.422 154 R N 0.146 120.697 120.500 0.084 0.000 2.127 154 R HA -0.131 4.209 4.340 0.000 0.000 0.238 154 R C 1.584 177.929 176.300 0.076 0.000 1.134 154 R CA 1.515 57.665 56.100 0.083 0.000 0.975 154 R CB 0.010 30.340 30.300 0.049 0.000 0.865 154 R HN 0.187 nan 8.270 nan 0.000 0.447 155 R N -0.899 119.638 120.500 0.061 0.000 2.313 155 R HA 0.084 4.424 4.340 0.000 0.000 0.199 155 R C 0.913 177.248 176.300 0.059 0.000 0.958 155 R CA 0.559 56.691 56.100 0.053 0.000 1.047 155 R CB 0.373 30.696 30.300 0.039 0.000 0.955 155 R HN 0.536 nan 8.270 nan 0.000 0.481 156 G N 1.259 110.105 108.800 0.076 0.000 2.155 156 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 156 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 156 G C 0.252 175.191 174.900 0.065 0.000 0.983 156 G CA -0.193 44.955 45.100 0.079 0.000 0.676 156 G HN 0.307 nan 8.290 nan 0.000 0.528 157 I N 1.275 121.879 120.570 0.057 0.000 2.752 157 I HA 0.013 4.183 4.170 0.000 0.000 0.286 157 I C 1.346 177.492 176.117 0.048 0.000 1.180 157 I CA 0.231 61.559 61.300 0.046 0.000 1.404 157 I CB 0.529 38.553 38.000 0.040 0.000 1.389 157 I HN 0.135 nan 8.210 nan 0.000 0.549 158 K N 6.021 126.445 120.400 0.041 0.000 2.473 158 K HA -0.013 4.307 4.320 0.000 0.000 0.277 158 K C 1.018 177.637 176.600 0.033 0.000 1.052 158 K CA 1.144 57.453 56.287 0.037 0.000 1.114 158 K CB 0.102 32.619 32.500 0.029 0.000 0.869 158 K HN 0.976 nan 8.250 nan 0.000 0.481 159 G N 4.284 113.104 108.800 0.034 0.000 2.307 159 G HA2 -0.178 3.782 3.960 0.000 0.000 0.210 159 G HA3 -0.178 3.782 3.960 0.000 0.000 0.210 159 G C 0.531 175.456 174.900 0.042 0.000 1.005 159 G CA -0.277 44.840 45.100 0.029 0.000 0.634 159 G HN 0.569 nan 8.290 nan 0.000 0.496 160 K N 1.943 122.376 120.400 0.056 0.000 2.591 160 K HA 0.443 4.763 4.320 0.000 0.000 0.197 160 K C 1.288 177.948 176.600 0.101 0.000 1.026 160 K CA 0.964 57.297 56.287 0.077 0.000 1.127 160 K CB -0.505 32.039 32.500 0.073 0.000 0.871 160 K HN 1.788 nan 8.250 nan 0.000 0.507 161 G N 1.195 110.041 108.800 0.077 0.000 2.730 161 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 161 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 161 G C -1.278 173.670 174.900 0.080 0.000 1.343 161 G CA -0.903 44.239 45.100 0.070 0.000 0.826 161 G HN 0.172 nan 8.290 nan 0.000 0.582 162 D N 0.391 120.788 120.400 -0.004 0.000 2.264 162 D HA 0.483 5.123 4.640 0.000 0.000 0.250 162 D C 0.708 177.116 176.300 0.179 0.000 1.113 162 D CA 0.395 54.409 54.000 0.022 0.000 0.871 162 D CB 1.627 42.279 40.800 -0.246 0.000 1.167 162 D HN 0.487 nan 8.370 nan 0.000 0.447 163 T N 1.157 115.857 114.554 0.243 0.000 2.884 163 T HA 0.142 4.492 4.350 0.000 0.000 0.298 163 T C 0.242 174.962 174.700 0.034 0.000 0.998 163 T CA -0.580 61.687 62.100 0.279 0.000 1.124 163 T CB 0.611 69.644 68.868 0.275 0.000 0.931 163 T HN 0.006 nan 8.240 nan 0.000 0.531 164 V N 6.325 125.983 119.914 -0.428 0.000 2.493 164 V HA 0.220 4.340 4.120 0.000 0.000 0.292 164 V C 0.571 176.511 176.094 -0.256 0.000 1.016 164 V CA 0.607 62.415 62.300 -0.820 0.000 1.097 164 V CB 0.168 31.243 31.823 -1.248 0.000 0.947 164 V HN 0.900 nan 8.190 nan 0.000 0.479 165 E N 2.628 122.755 120.200 -0.122 0.000 2.433 165 E HA 0.630 4.980 4.350 0.000 0.000 0.273 165 E C 0.610 177.246 176.600 0.060 0.000 0.950 165 E CA -0.416 56.017 56.400 0.054 0.000 0.796 165 E CB 1.888 31.699 29.700 0.185 0.000 1.330 165 E HN 0.504 nan 8.360 nan 0.000 0.455 166 A N 0.490 123.336 122.820 0.042 0.000 2.066 166 A HA 0.011 4.331 4.320 0.000 0.000 0.218 166 A C 1.820 179.424 177.584 0.033 0.000 1.157 166 A CA 1.482 53.534 52.037 0.024 0.000 0.670 166 A CB -0.719 18.285 19.000 0.007 0.000 0.804 166 A HN 0.655 nan 8.150 nan 0.000 0.453 167 G N -1.745 107.067 108.800 0.020 0.000 2.559 167 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 167 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 167 G C 0.942 175.756 174.900 -0.144 0.000 1.126 167 G CA 0.542 45.592 45.100 -0.084 0.000 0.778 167 G HN 0.473 nan 8.290 nan 0.000 0.543 168 F N 0.677 120.630 119.950 0.006 0.000 2.797 168 F HA 0.322 4.849 4.527 0.000 0.000 0.302 168 F C 1.508 177.316 175.800 0.014 0.000 1.130 168 F CA -0.388 57.635 58.000 0.039 0.000 1.387 168 F CB 0.276 39.350 39.000 0.123 0.000 1.107 168 F HN -0.180 nan 8.300 nan 0.000 0.577 169 R N 0.960 121.532 120.500 0.120 0.000 2.734 169 R HA 0.115 4.455 4.340 0.000 0.000 0.266 169 R C 0.642 176.976 176.300 0.057 0.000 1.044 169 R CA 0.101 56.241 56.100 0.068 0.000 1.128 169 R CB 0.435 30.752 30.300 0.028 0.000 1.010 169 R HN 0.155 nan 8.270 nan 0.000 0.461 170 S N 1.685 117.414 115.700 0.048 0.000 2.652 170 S HA 0.443 4.913 4.470 0.000 0.000 0.270 170 S C -2.416 172.199 174.600 0.025 0.000 1.243 170 S CA -1.499 56.725 58.200 0.040 0.000 0.999 170 S CB 0.929 64.154 63.200 0.043 0.000 0.973 170 S HN 0.280 nan 8.310 nan 0.000 0.544 171 P HA 0.196 nan 4.420 nan 0.000 0.265 171 P C 0.791 178.100 177.300 0.015 0.000 1.222 171 P CA 0.070 63.178 63.100 0.014 0.000 0.767 171 P CB 0.063 31.771 31.700 0.013 0.000 0.801 172 T N 3.199 117.761 114.554 0.012 0.000 2.635 172 T HA -0.348 4.002 4.350 0.000 0.000 0.265 172 T C 1.754 176.463 174.700 0.015 0.000 1.058 172 T CA 2.443 64.550 62.100 0.012 0.000 1.162 172 T CB -0.657 68.216 68.868 0.009 0.000 0.859 172 T HN 0.506 nan 8.240 nan 0.000 0.449 173 A N -0.115 122.713 122.820 0.012 0.000 1.978 173 A HA -0.046 4.274 4.320 0.000 0.000 0.220 173 A C 2.440 180.034 177.584 0.017 0.000 1.170 173 A CA 1.859 53.903 52.037 0.013 0.000 0.636 173 A CB -0.441 18.564 19.000 0.008 0.000 0.810 173 A HN 0.459 nan 8.150 nan 0.000 0.448 174 V N -1.243 118.683 119.914 0.020 0.000 3.212 174 V HA 0.105 4.225 4.120 0.000 0.000 0.244 174 V C 1.231 177.344 176.094 0.032 0.000 1.151 174 V CA 0.081 62.396 62.300 0.026 0.000 1.119 174 V CB -0.616 31.223 31.823 0.026 0.000 0.838 174 V HN 0.567 nan 8.190 nan 0.000 0.470 175 R N 1.423 121.941 120.500 0.029 0.000 2.695 175 R HA 0.001 4.341 4.340 0.000 0.000 0.304 175 R C 1.263 177.584 176.300 0.034 0.000 0.836 175 R CA 1.302 57.420 56.100 0.030 0.000 1.135 175 R CB -0.556 29.758 30.300 0.024 0.000 0.882 175 R HN 0.677 nan 8.270 nan 0.000 0.413 176 G N 2.981 111.803 108.800 0.037 0.000 2.157 176 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 176 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 176 G C -0.102 174.836 174.900 0.062 0.000 0.979 176 G CA 0.358 45.484 45.100 0.043 0.000 0.650 176 G HN 0.578 nan 8.290 nan 0.000 0.529 177 K N 0.308 120.748 120.400 0.067 0.000 2.118 177 K HA 0.387 4.707 4.320 0.000 0.000 0.264 177 K C 0.390 177.063 176.600 0.122 0.000 1.000 177 K CA -0.842 55.506 56.287 0.101 0.000 0.929 177 K CB 0.712 33.262 32.500 0.083 0.000 1.021 177 K HN 0.320 nan 8.250 nan 0.000 0.463 178 H N 3.825 122.945 119.070 0.084 0.000 2.707 178 H HA 0.036 4.592 4.556 0.000 0.000 0.359 178 H C -1.682 173.687 175.328 0.070 0.000 1.113 178 H CA -1.528 54.573 56.048 0.088 0.000 1.422 178 H CB 1.272 31.113 29.762 0.133 0.000 1.443 178 H HN 0.397 nan 8.280 nan 0.000 0.591 179 P HA -0.177 nan 4.420 nan 0.000 0.222 179 P C 1.222 178.580 177.300 0.096 0.000 1.142 179 P CA 1.455 64.526 63.100 -0.047 0.000 0.788 179 P CB 0.109 31.724 31.700 -0.141 0.000 0.767 180 S N -1.627 114.305 115.700 0.387 0.000 2.489 180 S HA 0.172 4.642 4.470 0.000 0.000 0.228 180 S C 1.791 176.412 174.600 0.034 0.000 0.995 180 S CA 1.001 59.350 58.200 0.247 0.000 0.934 180 S CB -0.986 62.433 63.200 0.364 0.000 0.771 180 S HN 0.319 nan 8.310 nan 0.000 0.522 181 G N -0.073 108.773 108.800 0.076 0.000 2.218 181 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 181 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 181 G C 0.016 174.900 174.900 -0.027 0.000 0.994 181 G CA -0.274 44.802 45.100 -0.040 0.000 0.637 181 G HN 0.486 nan 8.290 nan 0.000 0.505 182 F N 1.723 121.708 119.950 0.059 0.000 2.444 182 F HA 0.488 5.015 4.527 0.000 0.000 0.331 182 F C 0.981 176.810 175.800 0.049 0.000 1.167 182 F CA -0.129 57.885 58.000 0.023 0.000 1.262 182 F CB 0.605 39.577 39.000 -0.046 0.000 1.196 182 F HN -0.092 nan 8.300 nan 0.000 0.583 183 E N 1.817 122.196 120.200 0.298 0.000 2.175 183 E HA 0.171 4.521 4.350 0.000 0.000 0.278 183 E C -0.732 175.933 176.600 0.108 0.000 0.969 183 E CA -0.473 56.025 56.400 0.163 0.000 0.796 183 E CB 1.464 31.235 29.700 0.118 0.000 1.104 183 E HN 0.553 nan 8.360 nan 0.000 0.395 184 E N 1.230 121.480 120.200 0.083 0.000 2.331 184 E HA 0.275 4.625 4.350 0.000 0.000 0.272 184 E C -0.653 175.954 176.600 0.012 0.000 1.036 184 E CA -0.401 56.019 56.400 0.032 0.000 0.864 184 E CB 1.623 31.355 29.700 0.053 0.000 1.035 184 E HN 0.088 nan 8.360 nan 0.000 0.408 185 V N 3.668 123.569 119.914 -0.021 0.000 2.409 185 V HA 0.184 4.304 4.120 0.000 0.000 0.290 185 V C -0.091 175.984 176.094 -0.030 0.000 1.017 185 V CA -0.786 61.504 62.300 -0.016 0.000 0.841 185 V CB 1.322 33.130 31.823 -0.024 0.000 1.003 185 V HN 0.535 nan 8.190 nan 0.000 0.426 186 R N 4.001 124.492 120.500 -0.015 0.000 2.387 186 R HA 0.328 4.668 4.340 0.000 0.000 0.321 186 R C -0.689 175.578 176.300 -0.055 0.000 1.174 186 R CA 0.216 56.286 56.100 -0.050 0.000 1.002 186 R CB 0.546 30.840 30.300 -0.010 0.000 1.028 186 R HN 0.547 nan 8.270 nan 0.000 0.482 187 V N 5.650 125.500 119.914 -0.107 0.000 2.427 187 V HA 0.262 4.382 4.120 0.000 0.000 0.286 187 V C 0.127 176.129 176.094 -0.152 0.000 1.034 187 V CA -0.201 62.062 62.300 -0.062 0.000 0.893 187 V CB 1.408 33.206 31.823 -0.041 0.000 0.982 187 V HN 0.937 nan 8.190 nan 0.000 0.452 188 H N 6.066 125.130 119.070 -0.009 0.000 2.729 188 H HA 0.259 4.815 4.556 0.000 0.000 0.263 188 H C 0.539 175.862 175.328 -0.008 0.000 0.961 188 H CA 0.659 56.703 56.048 -0.007 0.000 1.217 188 H CB 0.741 30.500 29.762 -0.004 0.000 1.447 188 H HN 0.859 nan 8.280 nan 0.000 0.496 189 N N -0.969 117.792 118.700 0.102 0.000 3.439 189 N HA 0.045 4.785 4.740 0.000 0.000 0.313 189 N C 0.451 175.976 175.510 0.025 0.000 1.598 189 N CA -0.464 52.617 53.050 0.052 0.000 0.830 189 N CB 1.668 40.185 38.487 0.049 0.000 1.849 189 N HN -0.250 nan 8.380 nan 0.000 0.598 190 V N 0.548 120.470 119.914 0.014 0.000 2.379 190 V HA -0.129 3.991 4.120 0.000 0.000 0.245 190 V C 1.539 177.636 176.094 0.005 0.000 1.044 190 V CA 1.574 63.877 62.300 0.004 0.000 1.036 190 V CB -0.705 31.118 31.823 0.000 0.000 0.664 190 V HN 0.638 nan 8.190 nan 0.000 0.453 191 D N 0.196 120.602 120.400 0.009 0.000 2.378 191 D HA -0.133 4.507 4.640 0.000 0.000 0.222 191 D C 1.343 177.650 176.300 0.011 0.000 0.980 191 D CA 0.792 54.796 54.000 0.007 0.000 0.907 191 D CB 0.005 40.809 40.800 0.007 0.000 0.899 191 D HN 0.455 nan 8.370 nan 0.000 0.527 192 D N 0.052 120.463 120.400 0.018 0.000 2.323 192 D HA 0.004 4.644 4.640 0.000 0.000 0.209 192 D C 2.140 178.445 176.300 0.008 0.000 0.973 192 D CA 0.069 54.083 54.000 0.024 0.000 0.874 192 D CB 0.131 40.961 40.800 0.049 0.000 0.930 192 D HN 0.277 nan 8.370 nan 0.000 0.521 193 L N 0.535 121.757 121.223 -0.002 0.000 2.465 193 L HA -0.008 4.332 4.340 0.000 0.000 0.224 193 L C 1.024 177.889 176.870 -0.009 0.000 1.145 193 L CA 0.415 55.247 54.840 -0.013 0.000 0.834 193 L CB -0.091 41.956 42.059 -0.019 0.000 0.944 193 L HN -0.099 nan 8.230 nan 0.000 0.451 194 E N 0.112 120.311 120.200 -0.003 0.000 2.180 194 E HA 0.284 4.634 4.350 0.000 0.000 0.283 194 E C 0.774 177.375 176.600 0.001 0.000 1.061 194 E CA 0.569 56.968 56.400 -0.001 0.000 0.861 194 E CB 0.439 30.139 29.700 0.001 0.000 1.056 194 E HN 0.260 nan 8.360 nan 0.000 0.407 195 G N 2.832 111.633 108.800 0.001 0.000 2.192 195 G HA2 -0.220 3.740 3.960 0.000 0.000 0.193 195 G HA3 -0.220 3.740 3.960 0.000 0.000 0.193 195 G C -0.037 174.866 174.900 0.005 0.000 0.999 195 G CA -0.094 45.008 45.100 0.004 0.000 0.659 195 G HN 0.482 nan 8.290 nan 0.000 0.503 196 V N 1.862 121.775 119.914 -0.001 0.000 2.461 196 V HA 0.478 4.598 4.120 0.000 0.000 0.275 196 V C 0.041 176.135 176.094 0.001 0.000 1.047 196 V CA -0.462 61.835 62.300 -0.004 0.000 0.955 196 V CB 1.699 33.509 31.823 -0.023 0.000 0.988 196 V HN 0.316 nan 8.190 nan 0.000 0.471 197 D N 4.179 124.589 120.400 0.016 0.000 2.380 197 D HA 0.245 4.885 4.640 0.000 0.000 0.230 197 D C 1.242 177.570 176.300 0.047 0.000 1.154 197 D CA -0.005 54.014 54.000 0.032 0.000 0.859 197 D CB 1.626 42.452 40.800 0.043 0.000 1.045 197 D HN 0.610 nan 8.370 nan 0.000 0.495 198 G N 3.203 112.023 108.800 0.033 0.000 2.708 198 G HA2 -0.191 3.769 3.960 0.000 0.000 0.210 198 G HA3 -0.191 3.769 3.960 0.000 0.000 0.210 198 G C 0.896 175.890 174.900 0.158 0.000 1.141 198 G CA 0.168 45.291 45.100 0.038 0.000 0.788 198 G HN 0.453 nan 8.290 nan 0.000 0.531 199 D N -0.780 119.713 120.400 0.155 0.000 2.338 199 D HA 0.062 4.702 4.640 0.000 0.000 0.208 199 D C 2.214 178.629 176.300 0.192 0.000 0.997 199 D CA 0.752 54.850 54.000 0.163 0.000 0.880 199 D CB 0.352 41.196 40.800 0.073 0.000 0.980 199 D HN 0.178 nan 8.370 nan 0.000 0.509 200 T N 0.337 115.017 114.554 0.210 0.000 3.111 200 T HA 0.113 4.463 4.350 0.000 0.000 0.236 200 T C 0.548 175.475 174.700 0.379 0.000 0.984 200 T CA 0.064 62.278 62.100 0.188 0.000 1.195 200 T CB 0.743 69.672 68.868 0.102 0.000 0.929 200 T HN -0.003 nan 8.240 nan 0.000 0.431 201 E N 0.944 121.297 120.200 0.256 0.000 2.277 201 E HA 0.667 5.017 4.350 0.000 0.000 0.274 201 E C -0.503 176.022 176.600 -0.125 0.000 1.022 201 E CA -0.663 55.827 56.400 0.150 0.000 0.853 201 E CB 1.675 31.405 29.700 0.049 0.000 1.086 201 E HN 0.383 nan 8.360 nan 0.000 0.397 202 A N 2.104 124.709 122.820 -0.358 0.000 2.452 202 A HA 0.753 5.073 4.320 0.000 0.000 0.285 202 A C -0.860 176.527 177.584 -0.329 0.000 1.209 202 A CA -0.619 50.985 52.037 -0.722 0.000 0.940 202 A CB 1.390 19.806 19.000 -0.973 0.000 1.440 202 A HN 0.379 nan 8.150 nan 0.000 0.480 203 V N -0.289 119.447 119.914 -0.296 0.000 2.888 203 V HA 0.622 4.742 4.120 0.000 0.000 0.309 203 V C -0.823 175.184 176.094 -0.144 0.000 1.114 203 V CA -0.591 61.605 62.300 -0.173 0.000 0.940 203 V CB 1.982 33.719 31.823 -0.143 0.000 1.021 203 V HN 0.872 nan 8.190 nan 0.000 0.426 204 R N 5.458 125.896 120.500 -0.104 0.000 2.412 204 R HA 0.554 4.894 4.340 0.000 0.000 0.304 204 R C -0.903 175.338 176.300 -0.098 0.000 1.066 204 R CA -0.567 55.482 56.100 -0.084 0.000 0.923 204 R CB 0.973 31.240 30.300 -0.054 0.000 1.156 204 R HN 0.721 nan 8.270 nan 0.000 0.513 205 I N 3.671 124.186 120.570 -0.091 0.000 2.683 205 I HA 0.038 4.208 4.170 0.000 0.000 0.286 205 I C 1.029 177.067 176.117 -0.131 0.000 1.175 205 I CA 0.092 61.328 61.300 -0.107 0.000 1.429 205 I CB 0.986 38.945 38.000 -0.069 0.000 1.371 205 I HN 0.637 nan 8.210 nan 0.000 0.569 206 A N 4.887 127.570 122.820 -0.229 0.000 2.531 206 A HA 0.102 4.422 4.320 0.000 0.000 0.236 206 A C 1.462 178.988 177.584 -0.096 0.000 1.062 206 A CA 0.342 52.242 52.037 -0.229 0.000 0.760 206 A CB 0.248 18.988 19.000 -0.434 0.000 0.995 206 A HN 0.941 nan 8.150 nan 0.000 0.501 207 S N 1.880 117.548 115.700 -0.052 0.000 2.356 207 S HA -0.210 4.260 4.470 0.000 0.000 0.223 207 S C 1.768 176.366 174.600 -0.003 0.000 1.032 207 S CA 1.541 59.730 58.200 -0.019 0.000 1.005 207 S CB -0.439 62.758 63.200 -0.006 0.000 0.867 207 S HN 0.775 nan 8.310 nan 0.000 0.449 208 K N 0.960 121.365 120.400 0.009 0.000 2.228 208 K HA -0.040 4.280 4.320 0.000 0.000 0.205 208 K C 0.017 176.633 176.600 0.028 0.000 1.045 208 K CA 0.798 57.102 56.287 0.027 0.000 0.931 208 K CB -0.618 31.912 32.500 0.051 0.000 0.727 208 K HN 0.328 nan 8.250 nan 0.000 0.458 209 V N 1.443 121.370 119.914 0.022 0.000 2.694 209 V HA 0.006 4.126 4.120 0.000 0.000 0.306 209 V C 1.035 177.136 176.094 0.013 0.000 1.054 209 V CA 0.200 62.513 62.300 0.021 0.000 1.161 209 V CB 0.869 32.696 31.823 0.006 0.000 0.916 209 V HN 0.358 nan 8.190 nan 0.000 0.490 210 G N 2.670 111.478 108.800 0.014 0.000 2.537 210 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 210 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 210 G C 1.005 175.909 174.900 0.007 0.000 1.189 210 G CA -0.019 45.088 45.100 0.011 0.000 0.881 210 G HN 1.037 nan 8.290 nan 0.000 0.535 211 A N 0.754 123.579 122.820 0.007 0.000 1.892 211 A HA -0.138 4.182 4.320 0.000 0.000 0.218 211 A C 2.348 179.934 177.584 0.003 0.000 1.188 211 A CA 1.988 54.029 52.037 0.006 0.000 0.631 211 A CB -0.505 18.500 19.000 0.008 0.000 0.822 211 A HN 0.689 nan 8.150 nan 0.000 0.447 212 R N -0.216 120.286 120.500 0.004 0.000 2.083 212 R HA -0.183 4.157 4.340 0.000 0.000 0.237 212 R C 2.281 178.582 176.300 0.001 0.000 1.137 212 R CA 2.095 58.196 56.100 0.002 0.000 0.951 212 R CB -0.303 29.999 30.300 0.003 0.000 0.851 212 R HN 0.544 nan 8.270 nan 0.000 0.434 213 K N 0.072 120.474 120.400 0.003 0.000 2.217 213 K HA -0.088 4.232 4.320 0.000 0.000 0.202 213 K C 2.193 178.792 176.600 -0.002 0.000 1.051 213 K CA 0.864 57.153 56.287 0.003 0.000 0.952 213 K CB 0.100 32.605 32.500 0.009 0.000 0.736 213 K HN 0.163 nan 8.250 nan 0.000 0.453 214 R N 0.550 121.048 120.500 -0.003 0.000 2.073 214 R HA -0.152 4.188 4.340 0.000 0.000 0.234 214 R C 2.273 178.565 176.300 -0.014 0.000 1.134 214 R CA 1.750 57.844 56.100 -0.010 0.000 0.952 214 R CB -0.200 30.096 30.300 -0.007 0.000 0.850 214 R HN 0.354 nan 8.270 nan 0.000 0.433 215 E N 0.906 121.100 120.200 -0.011 0.000 2.118 215 E HA -0.235 4.115 4.350 0.000 0.000 0.195 215 E C 1.963 178.554 176.600 -0.016 0.000 0.992 215 E CA 1.267 57.658 56.400 -0.015 0.000 0.804 215 E CB 0.120 29.814 29.700 -0.010 0.000 0.741 215 E HN 0.265 nan 8.360 nan 0.000 0.458 216 R N 0.090 120.582 120.500 -0.012 0.000 2.066 216 R HA -0.102 4.238 4.340 0.000 0.000 0.232 216 R C 2.584 178.874 176.300 -0.016 0.000 1.131 216 R CA 1.606 57.699 56.100 -0.012 0.000 0.955 216 R CB -0.388 29.907 30.300 -0.007 0.000 0.851 216 R HN 0.284 nan 8.270 nan 0.000 0.432 217 I N 1.030 121.590 120.570 -0.017 0.000 2.099 217 I HA -0.298 3.872 4.170 0.000 0.000 0.239 217 I C 2.260 178.358 176.117 -0.032 0.000 1.066 217 I CA 1.558 62.845 61.300 -0.022 0.000 1.324 217 I CB -0.464 37.522 38.000 -0.023 0.000 1.037 217 I HN 0.230 nan 8.210 nan 0.000 0.401 218 E N 0.971 121.149 120.200 -0.036 0.000 2.026 218 E HA -0.332 4.018 4.350 0.000 0.000 0.206 218 E C 2.034 178.607 176.600 -0.044 0.000 1.028 218 E CA 2.182 58.554 56.400 -0.047 0.000 0.845 218 E CB -0.387 29.283 29.700 -0.049 0.000 0.772 218 E HN 0.656 nan 8.360 nan 0.000 0.462 219 E N 0.896 121.074 120.200 -0.036 0.000 2.147 219 E HA -0.294 4.056 4.350 0.000 0.000 0.199 219 E C 1.972 178.554 176.600 -0.030 0.000 1.005 219 E CA 1.696 58.076 56.400 -0.033 0.000 0.810 219 E CB -0.117 29.568 29.700 -0.025 0.000 0.736 219 E HN 0.125 nan 8.360 nan 0.000 0.460 220 E N 0.778 120.961 120.200 -0.027 0.000 2.112 220 E HA -0.002 4.348 4.350 0.000 0.000 0.190 220 E C 1.961 178.543 176.600 -0.030 0.000 0.979 220 E CA 1.305 57.690 56.400 -0.024 0.000 0.814 220 E CB -0.260 29.428 29.700 -0.020 0.000 0.762 220 E HN 0.406 nan 8.360 nan 0.000 0.460 221 A N 0.679 123.476 122.820 -0.038 0.000 1.930 221 A HA -0.214 4.106 4.320 0.000 0.000 0.217 221 A C 2.148 179.703 177.584 -0.049 0.000 1.175 221 A CA 1.730 53.738 52.037 -0.049 0.000 0.627 221 A CB -0.626 18.336 19.000 -0.064 0.000 0.815 221 A HN 0.402 nan 8.150 nan 0.000 0.443 222 E N -0.105 120.066 120.200 -0.047 0.000 2.110 222 E HA -0.240 4.110 4.350 0.000 0.000 0.193 222 E C 1.124 177.705 176.600 -0.031 0.000 0.988 222 E CA 1.491 57.865 56.400 -0.043 0.000 0.804 222 E CB -0.149 29.524 29.700 -0.044 0.000 0.745 222 E HN 0.568 nan 8.360 nan 0.000 0.458 223 D N 0.009 120.393 120.400 -0.027 0.000 2.183 223 D HA -0.048 4.592 4.640 0.000 0.000 0.203 223 D C 1.402 177.692 176.300 -0.017 0.000 0.969 223 D CA 1.208 55.197 54.000 -0.020 0.000 0.842 223 D CB -0.029 40.761 40.800 -0.017 0.000 0.957 223 D HN 0.284 nan 8.370 nan 0.000 0.484 224 A N -0.247 122.561 122.820 -0.021 0.000 2.259 224 A HA 0.446 4.766 4.320 0.000 0.000 0.208 224 A C 1.703 179.277 177.584 -0.016 0.000 1.201 224 A CA 0.751 52.778 52.037 -0.017 0.000 0.824 224 A CB -0.570 18.418 19.000 -0.020 0.000 0.838 224 A HN 0.221 nan 8.150 nan 0.000 0.485 225 G N -0.686 108.103 108.800 -0.018 0.000 2.160 225 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 225 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 225 G C 0.037 174.924 174.900 -0.022 0.000 1.008 225 G CA 0.532 45.626 45.100 -0.011 0.000 0.724 225 G HN 0.508 nan 8.290 nan 0.000 0.514 226 I N -0.491 120.049 120.570 -0.051 0.000 2.577 226 I HA 0.519 4.689 4.170 0.000 0.000 0.305 226 I C 0.793 176.829 176.117 -0.136 0.000 0.986 226 I CA -1.102 60.139 61.300 -0.099 0.000 1.189 226 I CB 1.613 39.553 38.000 -0.100 0.000 1.355 226 I HN 0.144 nan 8.210 nan 0.000 0.476 227 R N 3.810 124.168 120.500 -0.237 0.000 2.540 227 R HA 0.648 4.988 4.340 0.000 0.000 0.287 227 R C -1.609 174.542 176.300 -0.249 0.000 0.980 227 R CA -0.502 55.451 56.100 -0.244 0.000 0.966 227 R CB 1.682 31.785 30.300 -0.329 0.000 1.106 227 R HN 0.450 nan 8.270 nan 0.000 0.480 228 V N 6.565 126.372 119.914 -0.178 0.000 2.347 228 V HA 0.160 4.280 4.120 0.000 0.000 0.280 228 V C 1.275 177.287 176.094 -0.137 0.000 1.021 228 V CA -0.461 61.750 62.300 -0.149 0.000 0.847 228 V CB 1.564 33.323 31.823 -0.107 0.000 0.990 228 V HN 0.858 nan 8.190 nan 0.000 0.444 229 L N 3.586 124.721 121.223 -0.147 0.000 2.141 229 L HA -0.005 4.335 4.340 0.000 0.000 0.209 229 L C 1.160 178.018 176.870 -0.020 0.000 1.094 229 L CA 0.973 55.747 54.840 -0.111 0.000 0.763 229 L CB -0.129 41.853 42.059 -0.129 0.000 0.908 229 L HN 0.854 nan 8.230 nan 0.000 0.437 230 N N 0.348 119.037 118.700 -0.018 0.000 2.976 230 N HA 0.261 5.001 4.740 0.000 0.000 0.255 230 N C -2.797 172.726 175.510 0.020 0.000 1.312 230 N CA -1.305 51.760 53.050 0.026 0.000 0.897 230 N CB 0.488 38.984 38.487 0.015 0.000 1.184 230 N HN 0.072 nan 8.380 nan 0.000 0.497 231 P HA 0.203 nan 4.420 nan 0.000 0.278 231 P C -0.335 176.973 177.300 0.014 0.000 1.258 231 P CA -0.060 63.014 63.100 -0.043 0.000 0.811 231 P CB 1.078 32.682 31.700 -0.160 0.000 1.063 232 T N 1.635 116.164 114.554 -0.042 0.000 2.856 232 T HA 0.270 4.620 4.350 0.000 0.000 0.292 232 T C -0.463 174.197 174.700 -0.066 0.000 0.980 232 T CA 0.303 62.419 62.100 0.026 0.000 1.091 232 T CB -0.185 68.684 68.868 0.002 0.000 0.936 232 T HN 0.169 nan 8.240 nan 0.000 0.503 233 Y N 2.368 122.664 120.300 -0.006 0.000 2.367 233 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 233 Y C 0.343 176.241 175.900 -0.004 0.000 0.979 233 Y CA -0.656 57.442 58.100 -0.004 0.000 1.161 233 Y CB 0.647 39.105 38.460 -0.002 0.000 1.155 233 Y HN 0.333 nan 8.280 nan 0.000 0.503 234 V N 2.300 122.243 119.914 0.049 0.000 3.177 234 V HA 0.502 4.622 4.120 0.000 0.000 0.319 234 V C -0.673 175.446 176.094 0.042 0.000 1.125 234 V CA -1.393 60.930 62.300 0.037 0.000 1.029 234 V CB 1.980 33.803 31.823 0.000 0.000 1.119 234 V HN 0.493 nan 8.190 nan 0.000 0.452 235 E N 0.660 120.878 120.200 0.031 0.000 2.197 235 E HA 0.663 5.013 4.350 0.000 0.000 0.281 235 E C -0.730 175.879 176.600 0.015 0.000 0.995 235 E CA -0.276 56.140 56.400 0.027 0.000 0.808 235 E CB 1.551 31.265 29.700 0.024 0.000 1.093 235 E HN 0.429 nan 8.360 nan 0.000 0.394 236 V N 0.000 119.923 119.914 0.014 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.304 62.300 0.007 0.000 1.235 236 V CB 0.000 31.823 31.823 0.001 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556