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 2qex_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 0.000 174.712 174.700 0.020 0.000 1.109 95 T CA 0.000 62.109 62.100 0.015 0.000 1.349 95 T CB 0.000 68.875 68.868 0.012 0.000 0.612 96 E N 2.966 123.180 120.200 0.023 0.000 2.374 96 E HA 0.546 4.896 4.350 0.000 0.000 0.260 96 E C -0.551 176.078 176.600 0.049 0.000 1.101 96 E CA -0.634 55.784 56.400 0.030 0.000 0.907 96 E CB 0.797 30.514 29.700 0.029 0.000 1.014 96 E HN 0.343 nan 8.360 nan 0.000 0.427 97 L N 1.872 123.133 121.223 0.064 0.000 2.380 97 L HA 0.159 4.499 4.340 0.000 0.000 0.273 97 L C 0.180 177.156 176.870 0.175 0.000 1.138 97 L CA -0.187 54.727 54.840 0.123 0.000 0.832 97 L CB 0.578 42.705 42.059 0.113 0.000 1.124 97 L HN 0.540 nan 8.230 nan 0.000 0.454 98 Q N 2.582 122.494 119.800 0.185 0.000 2.289 98 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 98 Q C -0.766 175.205 176.000 -0.049 0.000 1.038 98 Q CA -0.578 55.290 55.803 0.108 0.000 0.812 98 Q CB 2.416 31.177 28.738 0.038 0.000 1.300 98 Q HN 0.727 nan 8.270 nan 0.000 0.427 99 A N 2.570 125.233 122.820 -0.261 0.000 2.332 99 A HA 0.572 4.892 4.320 0.000 0.000 0.258 99 A C -0.012 177.390 177.584 -0.304 0.000 1.087 99 A CA -0.293 51.350 52.037 -0.656 0.000 0.802 99 A CB 0.543 19.047 19.000 -0.827 0.000 1.042 99 A HN 0.619 nan 8.150 nan 0.000 0.489 100 R N 0.124 120.454 120.500 -0.283 0.000 2.457 100 R HA 0.558 4.898 4.340 0.000 0.000 0.284 100 R C 0.696 176.914 176.300 -0.136 0.000 1.024 100 R CA 0.564 56.567 56.100 -0.161 0.000 1.025 100 R CB 0.986 31.207 30.300 -0.130 0.000 1.063 100 R HN 1.580 nan 8.270 nan 0.000 0.493 101 G N 1.109 109.852 108.800 -0.094 0.000 2.741 101 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 101 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 101 G C -0.286 174.575 174.900 -0.064 0.000 1.364 101 G CA -0.864 44.190 45.100 -0.078 0.000 0.866 101 G HN 0.512 nan 8.290 nan 0.000 0.555 102 L N 1.116 122.306 121.223 -0.055 0.000 2.436 102 L HA 0.205 4.545 4.340 0.000 0.000 0.244 102 L C 2.091 178.944 176.870 -0.027 0.000 1.396 102 L CA 0.331 55.152 54.840 -0.032 0.000 1.217 102 L CB -0.622 41.423 42.059 -0.025 0.000 1.420 102 L HN 0.646 nan 8.230 nan 0.000 0.434 103 T N -0.680 113.857 114.554 -0.028 0.000 2.962 103 T HA -0.078 4.272 4.350 0.000 0.000 0.270 103 T C 1.509 176.227 174.700 0.028 0.000 1.088 103 T CA 1.145 63.237 62.100 -0.012 0.000 1.127 103 T CB -0.008 68.847 68.868 -0.022 0.000 0.883 103 T HN 0.435 nan 8.240 nan 0.000 0.493 104 E N 0.717 120.937 120.200 0.033 0.000 2.474 104 E HA 0.163 4.513 4.350 0.000 0.000 0.195 104 E C 0.572 177.215 176.600 0.072 0.000 1.039 104 E CA -0.034 56.395 56.400 0.049 0.000 0.881 104 E CB 0.192 29.912 29.700 0.034 0.000 0.970 104 E HN 0.427 nan 8.360 nan 0.000 0.486 105 K N 1.403 121.859 120.400 0.094 0.000 2.448 105 K HA 0.080 4.400 4.320 0.000 0.000 0.278 105 K C -0.421 176.331 176.600 0.252 0.000 1.009 105 K CA 0.603 56.981 56.287 0.153 0.000 0.995 105 K CB 0.528 33.122 32.500 0.156 0.000 0.917 105 K HN -0.190 nan 8.250 nan 0.000 0.481 106 T N 5.821 120.452 114.554 0.129 0.000 2.863 106 T HA 0.404 4.754 4.350 0.000 0.000 0.285 106 T C -2.480 172.026 174.700 -0.324 0.000 1.009 106 T CA -1.315 60.731 62.100 -0.090 0.000 0.989 106 T CB 1.759 70.578 68.868 -0.082 0.000 1.004 106 T HN 0.561 nan 8.240 nan 0.000 0.455 107 P HA 0.301 nan 4.420 nan 0.000 0.274 107 P C -1.321 175.791 177.300 -0.313 0.000 1.246 107 P CA -0.501 62.138 63.100 -0.767 0.000 0.795 107 P CB 0.633 31.662 31.700 -1.118 0.000 1.006 108 D N 1.519 121.815 120.400 -0.174 0.000 2.454 108 D HA 0.357 4.997 4.640 0.000 0.000 0.225 108 D C -0.221 176.030 176.300 -0.082 0.000 1.081 108 D CA -0.375 53.566 54.000 -0.098 0.000 0.864 108 D CB 0.219 40.990 40.800 -0.047 0.000 1.040 108 D HN 0.193 nan 8.370 nan 0.000 0.517 109 L N 1.088 122.259 121.223 -0.086 0.000 2.344 109 L HA 0.440 4.780 4.340 0.000 0.000 0.272 109 L C 1.201 178.046 176.870 -0.042 0.000 1.035 109 L CA -1.053 53.749 54.840 -0.062 0.000 0.807 109 L CB 1.571 43.587 42.059 -0.071 0.000 1.237 109 L HN 0.405 nan 8.230 nan 0.000 0.442 110 S N -0.640 115.043 115.700 -0.029 0.000 2.617 110 S HA 0.068 4.538 4.470 0.000 0.000 0.259 110 S C 0.559 175.146 174.600 -0.021 0.000 1.301 110 S CA -0.559 57.629 58.200 -0.021 0.000 0.984 110 S CB 0.766 63.958 63.200 -0.014 0.000 0.954 110 S HN 0.629 nan 8.310 nan 0.000 0.572 111 D N 0.488 120.878 120.400 -0.017 0.000 2.117 111 D HA -0.096 4.544 4.640 0.000 0.000 0.198 111 D C 1.747 178.039 176.300 -0.013 0.000 0.982 111 D CA 1.516 55.506 54.000 -0.016 0.000 0.828 111 D CB -0.332 40.461 40.800 -0.012 0.000 0.967 111 D HN 0.781 nan 8.370 nan 0.000 0.464 112 E N 0.815 121.009 120.200 -0.011 0.000 2.208 112 E HA -0.128 4.222 4.350 0.000 0.000 0.193 112 E C 1.187 177.782 176.600 -0.008 0.000 0.988 112 E CA 0.952 57.347 56.400 -0.008 0.000 0.828 112 E CB 0.100 29.797 29.700 -0.006 0.000 0.763 112 E HN 0.055 nan 8.360 nan 0.000 0.478 113 D N -0.660 119.733 120.400 -0.012 0.000 2.162 113 D HA 0.038 4.678 4.640 0.000 0.000 0.203 113 D C 1.627 177.917 176.300 -0.017 0.000 0.967 113 D CA 1.273 55.266 54.000 -0.012 0.000 0.840 113 D CB -0.246 40.545 40.800 -0.015 0.000 0.972 113 D HN 0.274 nan 8.370 nan 0.000 0.482 114 A N 0.542 123.348 122.820 -0.024 0.000 2.015 114 A HA -0.134 4.186 4.320 0.000 0.000 0.219 114 A C 2.107 179.680 177.584 -0.018 0.000 1.163 114 A CA 1.128 53.147 52.037 -0.029 0.000 0.646 114 A CB -0.357 18.622 19.000 -0.035 0.000 0.806 114 A HN 0.102 nan 8.150 nan 0.000 0.448 115 R N -0.177 120.316 120.500 -0.012 0.000 2.062 115 R HA -0.005 4.335 4.340 0.000 0.000 0.231 115 R C 1.841 178.142 176.300 0.001 0.000 1.136 115 R CA 1.454 57.551 56.100 -0.005 0.000 0.948 115 R CB -0.378 29.919 30.300 -0.005 0.000 0.845 115 R HN 0.488 nan 8.270 nan 0.000 0.430 116 L N 0.809 122.033 121.223 0.001 0.000 2.093 116 L HA -0.154 4.186 4.340 0.000 0.000 0.208 116 L C 2.478 179.356 176.870 0.014 0.000 1.085 116 L CA 0.458 55.302 54.840 0.007 0.000 0.755 116 L CB -0.415 41.647 42.059 0.005 0.000 0.904 116 L HN 0.259 nan 8.230 nan 0.000 0.435 117 L N -0.349 120.878 121.223 0.007 0.000 2.046 117 L HA -0.171 4.169 4.340 0.000 0.000 0.208 117 L C 2.475 179.360 176.870 0.025 0.000 1.077 117 L CA 1.978 56.824 54.840 0.010 0.000 0.747 117 L CB -0.659 41.392 42.059 -0.012 0.000 0.896 117 L HN 0.115 nan 8.230 nan 0.000 0.432 118 T N -0.996 113.568 114.554 0.016 0.000 2.833 118 T HA -0.249 4.101 4.350 0.000 0.000 0.269 118 T C 1.740 176.483 174.700 0.073 0.000 1.054 118 T CA 1.622 63.744 62.100 0.037 0.000 1.135 118 T CB -0.126 68.752 68.868 0.016 0.000 0.869 118 T HN 0.485 nan 8.240 nan 0.000 0.466 119 Q N 0.785 120.612 119.800 0.046 0.000 2.016 119 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 119 Q C 2.531 178.559 176.000 0.047 0.000 0.978 119 Q CA 1.129 56.954 55.803 0.038 0.000 0.833 119 Q CB -0.068 28.682 28.738 0.020 0.000 0.895 119 Q HN 0.366 nan 8.270 nan 0.000 0.427 120 R N -0.380 120.152 120.500 0.054 0.000 2.096 120 R HA -0.241 4.099 4.340 0.000 0.000 0.240 120 R C 2.465 178.809 176.300 0.073 0.000 1.139 120 R CA 1.940 58.074 56.100 0.056 0.000 0.952 120 R CB -0.537 29.796 30.300 0.055 0.000 0.854 120 R HN 0.516 nan 8.270 nan 0.000 0.436 121 H N 0.054 119.121 119.070 -0.004 0.000 2.421 121 H HA -0.104 4.452 4.556 0.000 0.000 0.298 121 H C 2.111 177.435 175.328 -0.007 0.000 1.087 121 H CA 1.604 57.647 56.048 -0.008 0.000 1.330 121 H CB 0.100 29.855 29.762 -0.012 0.000 1.388 121 H HN 0.194 nan 8.280 nan 0.000 0.526 122 R N 0.375 120.864 120.500 -0.018 0.000 2.062 122 R HA -0.066 4.274 4.340 0.000 0.000 0.229 122 R C 2.352 178.605 176.300 -0.078 0.000 1.128 122 R CA 1.259 57.318 56.100 -0.069 0.000 0.960 122 R CB 0.016 30.321 30.300 0.009 0.000 0.855 122 R HN 0.170 nan 8.270 nan 0.000 0.432 123 V N 0.143 120.035 119.914 -0.037 0.000 2.255 123 V HA 0.049 4.169 4.120 0.000 0.000 0.243 123 V C 1.569 177.645 176.094 -0.029 0.000 1.038 123 V CA 1.415 63.699 62.300 -0.026 0.000 1.008 123 V CB -1.029 30.791 31.823 -0.004 0.000 0.645 123 V HN 0.788 nan 8.190 nan 0.000 0.449 124 G N 1.138 109.927 108.800 -0.019 0.000 2.598 124 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 124 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 124 G C -0.279 174.638 174.900 0.028 0.000 1.302 124 G CA 0.323 45.414 45.100 -0.015 0.000 0.903 124 G HN 0.918 nan 8.290 nan 0.000 0.575 125 K N -0.966 119.437 120.400 0.006 0.000 2.607 125 K HA 0.648 4.968 4.320 0.000 0.000 0.287 125 K C -3.042 173.459 176.600 -0.166 0.000 0.996 125 K CA -1.345 54.949 56.287 0.011 0.000 0.876 125 K CB 1.654 34.228 32.500 0.123 0.000 1.496 125 K HN 0.653 nan 8.250 nan 0.000 0.415 126 P HA 0.062 nan 4.420 nan 0.000 0.272 126 P C 0.042 176.984 177.300 -0.598 0.000 1.230 126 P CA -0.241 62.477 63.100 -0.637 0.000 0.788 126 P CB 0.754 31.836 31.700 -1.031 0.000 0.949 127 Q N -0.015 119.568 119.800 -0.363 0.000 2.135 127 Q HA -0.112 4.228 4.340 0.000 0.000 0.204 127 Q C 0.041 175.995 176.000 -0.078 0.000 0.981 127 Q CA 0.791 56.493 55.803 -0.169 0.000 0.856 127 Q CB -0.452 28.229 28.738 -0.094 0.000 0.902 127 Q HN 0.472 nan 8.270 nan 0.000 0.425 128 F N 1.051 120.905 119.950 -0.160 0.000 2.905 128 F HA -0.208 4.319 4.527 0.000 0.000 0.291 128 F C -0.363 175.464 175.800 0.044 0.000 1.002 128 F CA -0.407 57.450 58.000 -0.239 0.000 0.978 128 F CB -1.242 37.480 39.000 -0.464 0.000 1.036 128 F HN 0.146 nan 8.300 nan 0.000 0.820 129 N N 1.200 120.071 118.700 0.285 0.000 2.405 129 N HA 0.322 5.062 4.740 0.000 0.000 0.299 129 N C 0.100 175.824 175.510 0.357 0.000 1.075 129 N CA -0.868 52.301 53.050 0.199 0.000 0.884 129 N CB 1.381 39.776 38.487 -0.154 0.000 1.194 129 N HN 0.305 nan 8.380 nan 0.000 0.491 130 R N 1.257 121.882 120.500 0.208 0.000 2.538 130 R HA -0.127 4.213 4.340 0.000 0.000 0.273 130 R C 0.311 176.724 176.300 0.187 0.000 0.967 130 R CA 0.150 56.279 56.100 0.048 0.000 1.101 130 R CB 0.351 30.622 30.300 -0.048 0.000 0.908 130 R HN 0.580 nan 8.270 nan 0.000 0.411 131 Q N 3.565 123.404 119.800 0.065 0.000 2.286 131 Q HA -0.104 4.236 4.340 0.000 0.000 0.290 131 Q C -0.677 175.400 176.000 0.128 0.000 1.049 131 Q CA 0.219 56.098 55.803 0.126 0.000 0.923 131 Q CB 0.595 29.357 28.738 0.040 0.000 1.183 131 Q HN 0.679 nan 8.270 nan 0.000 0.383 132 D N 0.992 121.495 120.400 0.172 0.000 3.012 132 D HA -0.249 4.391 4.640 0.000 0.000 0.222 132 D C 0.840 177.101 176.300 -0.064 0.000 1.167 132 D CA 1.479 55.477 54.000 -0.003 0.000 0.854 132 D CB -1.375 39.385 40.800 -0.068 0.000 1.107 132 D HN 0.970 nan 8.370 nan 0.000 0.421 133 H N -0.069 119.068 119.070 0.111 0.000 2.457 133 H HA -0.130 4.426 4.556 0.000 0.000 0.294 133 H C 1.784 177.154 175.328 0.071 0.000 1.064 133 H CA 1.885 57.974 56.048 0.069 0.000 1.330 133 H CB -0.669 29.148 29.762 0.093 0.000 1.395 133 H HN 0.656 nan 8.280 nan 0.000 0.541 134 H N 0.305 118.887 119.070 -0.814 0.000 2.547 134 H HA 0.188 4.744 4.556 0.000 0.000 0.272 134 H C 1.709 176.913 175.328 -0.206 0.000 0.989 134 H CA 0.437 56.182 56.048 -0.504 0.000 1.214 134 H CB 0.083 29.527 29.762 -0.531 0.000 1.389 134 H HN 0.245 nan 8.280 nan 0.000 0.577 135 K N -0.380 119.660 120.400 -0.601 0.000 2.284 135 K HA 0.095 4.415 4.320 0.000 0.000 0.198 135 K C 0.062 176.548 176.600 -0.191 0.000 1.048 135 K CA 0.332 56.375 56.287 -0.407 0.000 0.987 135 K CB 0.499 32.740 32.500 -0.432 0.000 0.800 135 K HN 0.000 nan 8.250 nan 0.000 0.486 136 K N 0.635 120.952 120.400 -0.139 0.000 2.507 136 K HA 0.192 4.512 4.320 0.000 0.000 0.251 136 K C -0.127 176.457 176.600 -0.028 0.000 0.943 136 K CA -0.268 55.977 56.287 -0.069 0.000 0.794 136 K CB 1.410 33.875 32.500 -0.058 0.000 1.188 136 K HN -0.256 nan 8.250 nan 0.000 0.428 137 K N 1.820 122.212 120.400 -0.014 0.000 2.147 137 K HA -0.153 4.167 4.320 0.000 0.000 0.205 137 K C 1.349 177.958 176.600 0.015 0.000 1.049 137 K CA 1.459 57.751 56.287 0.008 0.000 0.936 137 K CB 0.084 32.588 32.500 0.006 0.000 0.722 137 K HN 0.532 nan 8.250 nan 0.000 0.446 138 R N 0.504 121.007 120.500 0.004 0.000 2.280 138 R HA 0.011 4.351 4.340 0.000 0.000 0.207 138 R C 0.145 176.452 176.300 0.011 0.000 1.043 138 R CA 0.445 56.548 56.100 0.005 0.000 1.006 138 R CB -0.102 30.196 30.300 -0.003 0.000 0.885 138 R HN -0.158 nan 8.270 nan 0.000 0.467 139 V N 3.024 122.950 119.914 0.019 0.000 2.333 139 V HA 0.149 4.269 4.120 0.000 0.000 0.274 139 V C 0.430 176.569 176.094 0.076 0.000 1.028 139 V CA -0.621 61.699 62.300 0.034 0.000 0.851 139 V CB 1.123 32.964 31.823 0.030 0.000 1.000 139 V HN 0.445 nan 8.190 nan 0.000 0.456 140 S N 3.198 118.932 115.700 0.056 0.000 2.641 140 S HA 0.121 4.591 4.470 0.000 0.000 0.261 140 S C 1.218 175.848 174.600 0.051 0.000 1.257 140 S CA 0.322 58.558 58.200 0.060 0.000 0.983 140 S CB 1.175 64.393 63.200 0.028 0.000 0.990 140 S HN 0.621 nan 8.310 nan 0.000 0.572 141 T N 0.580 115.123 114.554 -0.018 0.000 3.085 141 T HA 0.105 4.455 4.350 0.000 0.000 0.263 141 T C 0.935 175.591 174.700 -0.072 0.000 1.127 141 T CA 0.674 62.667 62.100 -0.178 0.000 1.103 141 T CB -0.652 68.071 68.868 -0.241 0.000 0.921 141 T HN 0.704 nan 8.240 nan 0.000 0.510 142 S N 1.795 117.491 115.700 -0.007 0.000 2.544 142 S HA 0.001 4.471 4.470 0.000 0.000 0.290 142 S C -0.119 174.522 174.600 0.068 0.000 1.276 142 S CA -0.687 57.538 58.200 0.041 0.000 1.075 142 S CB -0.126 63.089 63.200 0.025 0.000 0.849 142 S HN 0.523 nan 8.310 nan 0.000 0.494 143 W N 7.365 128.648 121.300 -0.029 0.000 2.417 143 W HA 0.151 4.811 4.660 0.000 0.000 0.332 143 W C -0.406 176.102 176.519 -0.018 0.000 1.413 143 W CA -0.265 57.068 57.345 -0.019 0.000 1.299 143 W CB 0.281 29.721 29.460 -0.034 0.000 1.304 143 W HN 0.606 nan 8.180 nan 0.000 0.565 144 R N 5.211 125.150 120.500 -0.935 0.000 2.686 144 R HA 0.233 4.573 4.340 0.000 0.000 0.286 144 R C -0.535 175.096 176.300 -1.116 0.000 0.969 144 R CA -1.208 54.452 56.100 -0.734 0.000 0.898 144 R CB 1.902 31.971 30.300 -0.385 0.000 1.183 144 R HN 0.493 nan 8.270 nan 0.000 0.456 145 K N 4.068 124.120 120.400 -0.578 0.000 2.383 145 K HA 0.146 4.466 4.320 0.000 0.000 0.286 145 K C -1.890 174.549 176.600 -0.268 0.000 1.051 145 K CA -1.208 54.886 56.287 -0.323 0.000 0.974 145 K CB 0.509 32.979 32.500 -0.049 0.000 0.968 145 K HN 0.236 nan 8.250 nan 0.000 0.475 146 P HA 0.038 nan 4.420 nan 0.000 0.270 146 P C -0.688 176.577 177.300 -0.058 0.000 1.242 146 P CA 0.055 63.077 63.100 -0.130 0.000 0.768 146 P CB 0.780 32.444 31.700 -0.061 0.000 0.820 147 R N 2.044 122.509 120.500 -0.059 0.000 2.335 147 R HA 0.142 4.482 4.340 0.000 0.000 0.210 147 R C 1.303 177.592 176.300 -0.019 0.000 0.892 147 R CA -0.119 55.962 56.100 -0.031 0.000 1.048 147 R CB 0.244 30.522 30.300 -0.037 0.000 1.067 147 R HN 0.498 nan 8.270 nan 0.000 0.524 148 G N 1.705 110.492 108.800 -0.022 0.000 2.305 148 G HA2 -0.105 3.855 3.960 0.000 0.000 0.243 148 G HA3 -0.105 3.855 3.960 0.000 0.000 0.243 148 G C 0.788 175.687 174.900 -0.002 0.000 1.288 148 G CA -0.290 44.802 45.100 -0.013 0.000 0.901 148 G HN 0.127 nan 8.290 nan 0.000 0.516 149 Q N 1.499 121.299 119.800 -0.001 0.000 2.197 149 Q HA -0.111 4.229 4.340 0.000 0.000 0.207 149 Q C 2.199 178.204 176.000 0.008 0.000 0.984 149 Q CA 1.187 56.993 55.803 0.004 0.000 0.869 149 Q CB -0.040 28.699 28.738 0.003 0.000 0.906 149 Q HN 0.710 nan 8.270 nan 0.000 0.426 150 L N 0.031 121.257 121.223 0.006 0.000 2.693 150 L HA 0.181 4.521 4.340 0.000 0.000 0.235 150 L C 0.856 177.733 176.870 0.012 0.000 1.127 150 L CA -0.393 54.453 54.840 0.009 0.000 0.914 150 L CB 0.450 42.513 42.059 0.006 0.000 1.193 150 L HN -0.119 nan 8.230 nan 0.000 0.502 151 S N 0.969 116.676 115.700 0.011 0.000 2.626 151 S HA -0.059 4.411 4.470 0.000 0.000 0.303 151 S C 1.471 176.088 174.600 0.029 0.000 1.256 151 S CA -0.215 57.995 58.200 0.016 0.000 1.069 151 S CB 0.422 63.628 63.200 0.011 0.000 0.807 151 S HN 0.165 nan 8.310 nan 0.000 0.500 152 K N 4.212 124.632 120.400 0.032 0.000 2.148 152 K HA -0.117 4.203 4.320 0.000 0.000 0.204 152 K C 2.046 178.680 176.600 0.058 0.000 1.050 152 K CA 1.370 57.682 56.287 0.041 0.000 0.942 152 K CB -0.443 32.080 32.500 0.039 0.000 0.724 152 K HN 0.843 nan 8.250 nan 0.000 0.446 153 Q N 0.817 120.659 119.800 0.070 0.000 2.123 153 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 153 Q C 2.249 178.315 176.000 0.110 0.000 0.966 153 Q CA 0.842 56.707 55.803 0.103 0.000 0.845 153 Q CB 0.164 28.979 28.738 0.128 0.000 0.907 153 Q HN 0.138 nan 8.270 nan 0.000 0.439 154 R N 0.229 120.778 120.500 0.081 0.000 2.075 154 R HA -0.060 4.280 4.340 0.000 0.000 0.232 154 R C 1.787 178.130 176.300 0.072 0.000 1.126 154 R CA 1.217 57.364 56.100 0.078 0.000 0.963 154 R CB 0.084 30.412 30.300 0.047 0.000 0.858 154 R HN 0.197 nan 8.270 nan 0.000 0.435 155 R N -0.813 119.722 120.500 0.059 0.000 2.323 155 R HA 0.047 4.387 4.340 0.000 0.000 0.198 155 R C 0.855 177.190 176.300 0.058 0.000 0.988 155 R CA 0.565 56.696 56.100 0.051 0.000 1.041 155 R CB 0.245 30.569 30.300 0.039 0.000 0.926 155 R HN 0.448 nan 8.270 nan 0.000 0.476 156 G N 1.651 110.495 108.800 0.073 0.000 2.198 156 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 156 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 156 G C -0.014 174.924 174.900 0.063 0.000 1.042 156 G CA -0.237 44.909 45.100 0.077 0.000 0.791 156 G HN 0.153 nan 8.290 nan 0.000 0.502 157 I N 0.561 121.164 120.570 0.056 0.000 2.648 157 I HA 0.185 4.355 4.170 0.000 0.000 0.284 157 I C 1.143 177.289 176.117 0.047 0.000 1.153 157 I CA 0.003 61.330 61.300 0.045 0.000 1.426 157 I CB 0.932 38.956 38.000 0.039 0.000 1.381 157 I HN 0.227 nan 8.210 nan 0.000 0.571 158 K N 5.217 125.640 120.400 0.038 0.000 2.416 158 K HA 0.311 4.631 4.320 0.000 0.000 0.283 158 K C 0.906 177.523 176.600 0.029 0.000 1.037 158 K CA 0.845 57.153 56.287 0.034 0.000 0.995 158 K CB 0.065 32.581 32.500 0.027 0.000 0.938 158 K HN 0.893 nan 8.250 nan 0.000 0.475 159 G N 3.978 112.795 108.800 0.028 0.000 2.218 159 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 159 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 159 G C 0.736 175.653 174.900 0.028 0.000 0.994 159 G CA -0.137 44.975 45.100 0.020 0.000 0.637 159 G HN 0.610 nan 8.290 nan 0.000 0.505 160 K N 0.933 121.360 120.400 0.046 0.000 2.361 160 K HA 0.427 4.747 4.320 0.000 0.000 0.196 160 K C 1.210 177.861 176.600 0.084 0.000 1.039 160 K CA 1.193 57.519 56.287 0.066 0.000 1.001 160 K CB 0.294 32.837 32.500 0.072 0.000 0.795 160 K HN 1.712 nan 8.250 nan 0.000 0.495 161 G N 1.799 110.641 108.800 0.070 0.000 2.697 161 G HA2 -0.116 3.844 3.960 0.000 0.000 0.684 161 G HA3 -0.116 3.844 3.960 0.000 0.000 0.684 161 G C -1.481 173.473 174.900 0.091 0.000 1.274 161 G CA -0.977 44.165 45.100 0.071 0.000 0.806 161 G HN -0.035 nan 8.290 nan 0.000 0.644 162 D N 1.011 121.410 120.400 -0.001 0.000 2.425 162 D HA 0.420 5.060 4.640 0.000 0.000 0.247 162 D C 0.815 177.184 176.300 0.114 0.000 1.147 162 D CA 0.768 54.777 54.000 0.015 0.000 0.879 162 D CB 1.171 41.845 40.800 -0.211 0.000 1.179 162 D HN 0.307 nan 8.370 nan 0.000 0.456 163 T N 1.422 116.081 114.554 0.175 0.000 2.889 163 T HA 0.183 4.533 4.350 0.000 0.000 0.291 163 T C 0.389 175.041 174.700 -0.079 0.000 0.995 163 T CA -0.603 61.600 62.100 0.173 0.000 1.092 163 T CB 1.160 70.169 68.868 0.235 0.000 0.954 163 T HN -0.003 nan 8.240 nan 0.000 0.506 164 V N 4.846 124.478 119.914 -0.469 0.000 2.493 164 V HA 0.141 4.261 4.120 0.000 0.000 0.292 164 V C 0.542 176.504 176.094 -0.221 0.000 1.016 164 V CA 0.714 62.566 62.300 -0.747 0.000 1.097 164 V CB 0.014 31.237 31.823 -1.000 0.000 0.947 164 V HN 0.831 nan 8.190 nan 0.000 0.479 165 E N 2.493 122.645 120.200 -0.081 0.000 2.408 165 E HA 0.585 4.935 4.350 0.000 0.000 0.275 165 E C 0.616 177.284 176.600 0.114 0.000 0.935 165 E CA -0.366 56.097 56.400 0.106 0.000 0.775 165 E CB 2.054 31.906 29.700 0.253 0.000 1.277 165 E HN 0.527 nan 8.360 nan 0.000 0.455 166 A N 1.175 124.033 122.820 0.063 0.000 1.972 166 A HA -0.077 4.243 4.320 0.000 0.000 0.219 166 A C 1.864 179.477 177.584 0.048 0.000 1.169 166 A CA 1.840 53.901 52.037 0.039 0.000 0.635 166 A CB -0.856 18.154 19.000 0.018 0.000 0.810 166 A HN 0.698 nan 8.150 nan 0.000 0.446 167 G N -1.979 106.840 108.800 0.031 0.000 2.535 167 G HA2 -0.118 3.842 3.960 0.000 0.000 0.218 167 G HA3 -0.118 3.842 3.960 0.000 0.000 0.218 167 G C 1.053 175.881 174.900 -0.120 0.000 1.122 167 G CA 0.708 45.770 45.100 -0.064 0.000 0.769 167 G HN 0.484 nan 8.290 nan 0.000 0.549 168 F N 0.449 120.398 119.950 -0.002 0.000 2.789 168 F HA 0.301 4.828 4.527 0.000 0.000 0.300 168 F C 1.651 177.455 175.800 0.007 0.000 1.132 168 F CA -0.343 57.673 58.000 0.026 0.000 1.404 168 F CB 0.269 39.312 39.000 0.072 0.000 1.114 168 F HN -0.164 nan 8.300 nan 0.000 0.584 169 R N 1.051 121.626 120.500 0.125 0.000 2.811 169 R HA 0.064 4.404 4.340 0.000 0.000 0.265 169 R C 0.659 176.992 176.300 0.055 0.000 1.026 169 R CA 0.239 56.379 56.100 0.067 0.000 1.142 169 R CB 0.185 30.504 30.300 0.031 0.000 1.027 169 R HN 0.158 nan 8.270 nan 0.000 0.465 170 S N 1.165 116.892 115.700 0.044 0.000 2.713 170 S HA 0.520 4.990 4.470 0.000 0.000 0.283 170 S C -2.435 172.179 174.600 0.023 0.000 1.161 170 S CA -1.488 56.734 58.200 0.036 0.000 0.999 170 S CB 1.161 64.385 63.200 0.039 0.000 1.039 170 S HN 0.268 nan 8.310 nan 0.000 0.548 171 P HA 0.210 nan 4.420 nan 0.000 0.267 171 P C 0.648 177.956 177.300 0.014 0.000 1.205 171 P CA -0.079 63.029 63.100 0.013 0.000 0.765 171 P CB 0.219 31.926 31.700 0.012 0.000 0.828 172 T N 2.275 116.836 114.554 0.011 0.000 2.699 172 T HA -0.251 4.099 4.350 0.000 0.000 0.268 172 T C 1.768 176.476 174.700 0.013 0.000 1.036 172 T CA 2.016 64.123 62.100 0.012 0.000 1.147 172 T CB -0.606 68.268 68.868 0.009 0.000 0.862 172 T HN 0.485 nan 8.240 nan 0.000 0.446 173 A N 0.207 123.034 122.820 0.011 0.000 2.019 173 A HA 0.016 4.336 4.320 0.000 0.000 0.219 173 A C 2.405 179.998 177.584 0.014 0.000 1.164 173 A CA 1.237 53.280 52.037 0.011 0.000 0.644 173 A CB -0.451 18.553 19.000 0.007 0.000 0.805 173 A HN 0.409 nan 8.150 nan 0.000 0.449 174 V N -1.147 118.777 119.914 0.017 0.000 3.455 174 V HA 0.109 4.229 4.120 0.000 0.000 0.250 174 V C 1.205 177.316 176.094 0.028 0.000 1.230 174 V CA -0.036 62.277 62.300 0.021 0.000 1.105 174 V CB -0.392 31.442 31.823 0.019 0.000 0.850 174 V HN 0.572 nan 8.190 nan 0.000 0.461 175 R N 0.956 121.472 120.500 0.027 0.000 2.478 175 R HA 0.073 4.413 4.340 0.000 0.000 0.281 175 R C 1.304 177.625 176.300 0.035 0.000 0.939 175 R CA 1.319 57.436 56.100 0.029 0.000 1.120 175 R CB -0.212 30.103 30.300 0.024 0.000 0.885 175 R HN 0.566 nan 8.270 nan 0.000 0.415 176 G N 2.916 111.739 108.800 0.038 0.000 2.162 176 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 176 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 176 G C -0.023 174.916 174.900 0.065 0.000 0.976 176 G CA 0.512 45.639 45.100 0.046 0.000 0.655 176 G HN 0.587 nan 8.290 nan 0.000 0.533 177 K N 0.560 121.000 120.400 0.067 0.000 2.218 177 K HA 0.327 4.647 4.320 0.000 0.000 0.276 177 K C 0.720 177.392 176.600 0.119 0.000 1.022 177 K CA -0.760 55.586 56.287 0.098 0.000 0.946 177 K CB 0.463 33.008 32.500 0.075 0.000 1.000 177 K HN 0.377 nan 8.250 nan 0.000 0.468 178 H N 4.486 123.598 119.070 0.070 0.000 2.852 178 H HA 0.008 4.564 4.556 0.000 0.000 0.362 178 H C -1.633 173.729 175.328 0.057 0.000 1.122 178 H CA -1.109 54.983 56.048 0.073 0.000 1.419 178 H CB 1.193 31.022 29.762 0.111 0.000 1.401 178 H HN 0.454 nan 8.280 nan 0.000 0.609 179 P HA -0.171 nan 4.420 nan 0.000 0.222 179 P C 1.261 178.551 177.300 -0.016 0.000 1.142 179 P CA 1.493 64.497 63.100 -0.159 0.000 0.788 179 P CB 0.099 31.659 31.700 -0.234 0.000 0.767 180 S N -1.462 114.369 115.700 0.218 0.000 2.436 180 S HA 0.172 4.642 4.470 0.000 0.000 0.228 180 S C 1.802 176.412 174.600 0.018 0.000 1.014 180 S CA 1.078 59.397 58.200 0.197 0.000 0.950 180 S CB -0.985 62.460 63.200 0.408 0.000 0.784 180 S HN 0.313 nan 8.310 nan 0.000 0.504 181 G N -0.142 108.693 108.800 0.058 0.000 2.231 181 G HA2 -0.157 3.803 3.960 0.000 0.000 0.206 181 G HA3 -0.157 3.803 3.960 0.000 0.000 0.206 181 G C 0.020 174.899 174.900 -0.035 0.000 0.996 181 G CA -0.278 44.793 45.100 -0.048 0.000 0.645 181 G HN 0.478 nan 8.290 nan 0.000 0.498 182 F N 1.401 121.391 119.950 0.066 0.000 2.440 182 F HA 0.536 5.063 4.527 0.000 0.000 0.323 182 F C 0.922 176.745 175.800 0.038 0.000 1.192 182 F CA -0.172 57.841 58.000 0.023 0.000 1.252 182 F CB 0.620 39.596 39.000 -0.040 0.000 1.214 182 F HN -0.125 nan 8.300 nan 0.000 0.578 183 E N 1.443 121.818 120.200 0.291 0.000 2.166 183 E HA 0.195 4.545 4.350 0.000 0.000 0.275 183 E C -0.920 175.728 176.600 0.080 0.000 0.941 183 E CA -0.477 56.012 56.400 0.149 0.000 0.784 183 E CB 1.612 31.377 29.700 0.107 0.000 1.115 183 E HN 0.551 nan 8.360 nan 0.000 0.399 184 E N 1.079 121.311 120.200 0.054 0.000 2.331 184 E HA 0.322 4.672 4.350 0.000 0.000 0.272 184 E C -0.645 175.945 176.600 -0.016 0.000 1.036 184 E CA -0.465 55.931 56.400 -0.006 0.000 0.864 184 E CB 1.531 31.239 29.700 0.014 0.000 1.035 184 E HN 0.072 nan 8.360 nan 0.000 0.408 185 V N 3.530 123.413 119.914 -0.052 0.000 2.447 185 V HA 0.225 4.345 4.120 0.000 0.000 0.292 185 V C -0.086 175.967 176.094 -0.069 0.000 1.021 185 V CA -0.753 61.520 62.300 -0.045 0.000 0.850 185 V CB 1.348 33.142 31.823 -0.048 0.000 1.005 185 V HN 0.584 nan 8.190 nan 0.000 0.426 186 R N 3.032 123.494 120.500 -0.063 0.000 2.421 186 R HA 0.463 4.803 4.340 0.000 0.000 0.305 186 R C -0.789 175.412 176.300 -0.165 0.000 1.039 186 R CA 0.064 56.091 56.100 -0.122 0.000 1.003 186 R CB 1.045 31.284 30.300 -0.102 0.000 0.959 186 R HN 0.533 nan 8.270 nan 0.000 0.427 187 V N 6.066 125.845 119.914 -0.226 0.000 2.448 187 V HA 0.252 4.372 4.120 0.000 0.000 0.295 187 V C 0.024 175.957 176.094 -0.268 0.000 1.025 187 V CA -0.376 61.816 62.300 -0.181 0.000 0.859 187 V CB 1.569 33.331 31.823 -0.101 0.000 0.988 187 V HN 0.950 nan 8.190 nan 0.000 0.431 188 H N 6.166 125.227 119.070 -0.015 0.000 2.654 188 H HA 0.287 4.843 4.556 0.000 0.000 0.264 188 H C 0.511 175.832 175.328 -0.012 0.000 0.954 188 H CA 0.635 56.676 56.048 -0.011 0.000 1.199 188 H CB 0.650 30.407 29.762 -0.008 0.000 1.446 188 H HN 0.832 nan 8.280 nan 0.000 0.516 189 N N -1.243 117.506 118.700 0.083 0.000 3.308 189 N HA -0.004 4.736 4.740 0.000 0.000 0.276 189 N C 0.398 175.917 175.510 0.015 0.000 1.533 189 N CA -0.464 52.612 53.050 0.042 0.000 0.878 189 N CB 1.651 40.166 38.487 0.046 0.000 1.566 189 N HN -0.251 nan 8.380 nan 0.000 0.546 190 V N 0.606 120.524 119.914 0.006 0.000 2.515 190 V HA -0.168 3.952 4.120 0.000 0.000 0.250 190 V C 1.421 177.513 176.094 -0.003 0.000 1.058 190 V CA 1.844 64.141 62.300 -0.004 0.000 1.064 190 V CB -0.822 30.997 31.823 -0.006 0.000 0.675 190 V HN 0.612 nan 8.190 nan 0.000 0.461 191 D N 0.128 120.531 120.400 0.005 0.000 2.218 191 D HA -0.142 4.498 4.640 0.000 0.000 0.204 191 D C 1.801 178.104 176.300 0.006 0.000 0.976 191 D CA 1.084 55.087 54.000 0.005 0.000 0.853 191 D CB -0.295 40.510 40.800 0.008 0.000 0.939 191 D HN 0.416 nan 8.370 nan 0.000 0.481 192 D N 0.154 120.562 120.400 0.012 0.000 2.264 192 D HA -0.055 4.585 4.640 0.000 0.000 0.208 192 D C 2.170 178.465 176.300 -0.008 0.000 0.966 192 D CA 0.167 54.175 54.000 0.012 0.000 0.864 192 D CB -0.052 40.765 40.800 0.027 0.000 0.933 192 D HN 0.277 nan 8.370 nan 0.000 0.499 193 L N 0.514 121.727 121.223 -0.017 0.000 2.275 193 L HA -0.049 4.291 4.340 0.000 0.000 0.215 193 L C 1.213 178.069 176.870 -0.023 0.000 1.119 193 L CA 0.397 55.220 54.840 -0.029 0.000 0.790 193 L CB -0.189 41.850 42.059 -0.033 0.000 0.919 193 L HN -0.047 nan 8.230 nan 0.000 0.443 194 E N -0.034 120.158 120.200 -0.014 0.000 2.299 194 E HA 0.235 4.585 4.350 0.000 0.000 0.272 194 E C 0.921 177.517 176.600 -0.007 0.000 1.043 194 E CA 0.690 57.084 56.400 -0.010 0.000 0.895 194 E CB 0.429 30.126 29.700 -0.005 0.000 1.011 194 E HN 0.276 nan 8.360 nan 0.000 0.432 195 G N 2.948 111.744 108.800 -0.007 0.000 2.238 195 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 195 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 195 G C 0.135 175.032 174.900 -0.006 0.000 0.996 195 G CA -0.049 45.049 45.100 -0.004 0.000 0.632 195 G HN 0.541 nan 8.290 nan 0.000 0.503 196 V N 1.816 121.722 119.914 -0.014 0.000 2.637 196 V HA 0.459 4.579 4.120 0.000 0.000 0.296 196 V C 0.236 176.320 176.094 -0.016 0.000 1.046 196 V CA 0.518 62.806 62.300 -0.020 0.000 1.066 196 V CB 1.671 33.469 31.823 -0.041 0.000 0.968 196 V HN 0.403 nan 8.190 nan 0.000 0.483 197 D N 3.381 123.778 120.400 -0.005 0.000 2.454 197 D HA 0.355 4.995 4.640 0.000 0.000 0.225 197 D C 1.098 177.407 176.300 0.015 0.000 1.081 197 D CA -0.136 53.870 54.000 0.010 0.000 0.864 197 D CB 1.345 42.161 40.800 0.027 0.000 1.040 197 D HN 0.566 nan 8.370 nan 0.000 0.517 198 G N 3.017 111.816 108.800 -0.003 0.000 2.653 198 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 198 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 198 G C 1.020 175.983 174.900 0.105 0.000 1.138 198 G CA 0.083 45.174 45.100 -0.016 0.000 0.782 198 G HN 0.439 nan 8.290 nan 0.000 0.535 199 D N -0.773 119.707 120.400 0.132 0.000 2.240 199 D HA 0.054 4.694 4.640 0.000 0.000 0.206 199 D C 2.264 178.723 176.300 0.265 0.000 0.963 199 D CA 0.844 54.948 54.000 0.173 0.000 0.863 199 D CB 0.370 41.221 40.800 0.085 0.000 0.973 199 D HN 0.173 nan 8.370 nan 0.000 0.501 200 T N -0.384 114.319 114.554 0.248 0.000 2.955 200 T HA 0.165 4.515 4.350 0.000 0.000 0.251 200 T C 0.004 174.935 174.700 0.385 0.000 1.002 200 T CA -0.035 62.217 62.100 0.254 0.000 0.970 200 T CB 1.117 70.054 68.868 0.116 0.000 1.091 200 T HN -0.006 nan 8.240 nan 0.000 0.495 201 E N 0.970 121.298 120.200 0.213 0.000 2.210 201 E HA 0.700 5.050 4.350 0.000 0.000 0.266 201 E C -0.989 175.402 176.600 -0.349 0.000 0.883 201 E CA -0.695 55.723 56.400 0.030 0.000 0.761 201 E CB 2.192 31.889 29.700 -0.004 0.000 1.156 201 E HN 0.245 nan 8.360 nan 0.000 0.412 202 A N 2.397 124.882 122.820 -0.559 0.000 2.294 202 A HA 0.615 4.935 4.320 0.000 0.000 0.330 202 A C -0.555 176.813 177.584 -0.360 0.000 1.133 202 A CA -0.595 50.995 52.037 -0.745 0.000 0.836 202 A CB 1.312 19.733 19.000 -0.965 0.000 1.190 202 A HN 0.423 nan 8.150 nan 0.000 0.492 203 V N 1.118 120.851 119.914 -0.302 0.000 2.630 203 V HA 0.669 4.789 4.120 0.000 0.000 0.305 203 V C 0.069 176.061 176.094 -0.169 0.000 1.046 203 V CA -0.626 61.557 62.300 -0.195 0.000 0.934 203 V CB 1.672 33.401 31.823 -0.157 0.000 1.003 203 V HN 0.930 nan 8.190 nan 0.000 0.451 204 R N 5.279 125.698 120.500 -0.134 0.000 2.507 204 R HA 0.516 4.856 4.340 0.000 0.000 0.298 204 R C -1.222 175.007 176.300 -0.119 0.000 1.087 204 R CA -0.569 55.465 56.100 -0.110 0.000 0.917 204 R CB 0.971 31.220 30.300 -0.085 0.000 1.173 204 R HN 0.696 nan 8.270 nan 0.000 0.472 205 I N 3.808 124.314 120.570 -0.105 0.000 2.529 205 I HA 0.205 4.375 4.170 0.000 0.000 0.284 205 I C 0.977 177.027 176.117 -0.111 0.000 1.082 205 I CA -0.356 60.875 61.300 -0.115 0.000 1.406 205 I CB 1.369 39.322 38.000 -0.077 0.000 1.405 205 I HN 0.685 nan 8.210 nan 0.000 0.548 206 A N 4.409 127.128 122.820 -0.167 0.000 2.531 206 A HA 0.109 4.429 4.320 0.000 0.000 0.236 206 A C 1.434 179.001 177.584 -0.029 0.000 1.062 206 A CA 0.279 52.248 52.037 -0.113 0.000 0.760 206 A CB 0.231 19.149 19.000 -0.137 0.000 0.995 206 A HN 0.941 nan 8.150 nan 0.000 0.501 207 S N 1.492 117.189 115.700 -0.004 0.000 2.399 207 S HA -0.174 4.296 4.470 0.000 0.000 0.231 207 S C 1.632 176.245 174.600 0.022 0.000 1.022 207 S CA 1.530 59.736 58.200 0.011 0.000 0.983 207 S CB -0.272 62.938 63.200 0.016 0.000 0.803 207 S HN 0.770 nan 8.310 nan 0.000 0.480 208 K N 0.906 121.328 120.400 0.037 0.000 2.362 208 K HA 0.099 4.419 4.320 0.000 0.000 0.200 208 K C -0.181 176.444 176.600 0.041 0.000 1.046 208 K CA 0.270 56.583 56.287 0.042 0.000 0.952 208 K CB -0.185 32.350 32.500 0.059 0.000 0.753 208 K HN 0.290 nan 8.250 nan 0.000 0.466 209 V N 1.701 121.639 119.914 0.040 0.000 2.572 209 V HA 0.093 4.213 4.120 0.000 0.000 0.291 209 V C 0.965 177.070 176.094 0.019 0.000 1.039 209 V CA -0.263 62.057 62.300 0.033 0.000 1.055 209 V CB 0.926 32.765 31.823 0.025 0.000 0.969 209 V HN 0.311 nan 8.190 nan 0.000 0.482 210 G N 2.900 111.710 108.800 0.017 0.000 2.572 210 G HA2 0.434 4.394 3.960 0.000 0.000 0.261 210 G HA3 0.434 4.394 3.960 0.000 0.000 0.261 210 G C 1.047 175.952 174.900 0.007 0.000 1.197 210 G CA -0.002 45.106 45.100 0.012 0.000 0.870 210 G HN 1.021 nan 8.290 nan 0.000 0.548 211 A N 0.369 123.193 122.820 0.007 0.000 1.978 211 A HA -0.107 4.213 4.320 0.000 0.000 0.220 211 A C 2.319 179.904 177.584 0.001 0.000 1.170 211 A CA 1.858 53.898 52.037 0.004 0.000 0.636 211 A CB -0.382 18.622 19.000 0.007 0.000 0.810 211 A HN 0.678 nan 8.150 nan 0.000 0.448 212 R N -0.297 120.204 120.500 0.002 0.000 2.066 212 R HA -0.134 4.206 4.340 0.000 0.000 0.232 212 R C 2.253 178.552 176.300 -0.002 0.000 1.131 212 R CA 1.913 58.014 56.100 0.000 0.000 0.955 212 R CB -0.255 30.046 30.300 0.002 0.000 0.851 212 R HN 0.514 nan 8.270 nan 0.000 0.432 213 K N 0.060 120.460 120.400 0.001 0.000 2.217 213 K HA -0.068 4.252 4.320 0.000 0.000 0.202 213 K C 2.130 178.726 176.600 -0.006 0.000 1.051 213 K CA 0.844 57.131 56.287 -0.000 0.000 0.952 213 K CB 0.128 32.632 32.500 0.006 0.000 0.736 213 K HN 0.129 nan 8.250 nan 0.000 0.453 214 R N 0.451 120.946 120.500 -0.008 0.000 2.092 214 R HA -0.140 4.200 4.340 0.000 0.000 0.231 214 R C 2.172 178.459 176.300 -0.022 0.000 1.119 214 R CA 1.539 57.629 56.100 -0.016 0.000 0.970 214 R CB -0.100 30.191 30.300 -0.014 0.000 0.864 214 R HN 0.355 nan 8.270 nan 0.000 0.440 215 E N 0.919 121.108 120.200 -0.017 0.000 2.085 215 E HA -0.220 4.130 4.350 0.000 0.000 0.194 215 E C 1.921 178.507 176.600 -0.022 0.000 0.994 215 E CA 1.261 57.648 56.400 -0.020 0.000 0.801 215 E CB 0.160 29.852 29.700 -0.014 0.000 0.743 215 E HN 0.266 nan 8.360 nan 0.000 0.453 216 R N 0.048 120.538 120.500 -0.018 0.000 2.062 216 R HA -0.039 4.301 4.340 0.000 0.000 0.229 216 R C 2.560 178.847 176.300 -0.023 0.000 1.128 216 R CA 1.342 57.431 56.100 -0.018 0.000 0.960 216 R CB -0.276 30.016 30.300 -0.012 0.000 0.855 216 R HN 0.269 nan 8.270 nan 0.000 0.432 217 I N 1.157 121.712 120.570 -0.025 0.000 2.163 217 I HA -0.271 3.899 4.170 0.000 0.000 0.243 217 I C 2.038 178.129 176.117 -0.043 0.000 1.085 217 I CA 1.503 62.784 61.300 -0.032 0.000 1.347 217 I CB -0.289 37.691 38.000 -0.034 0.000 1.044 217 I HN 0.245 nan 8.210 nan 0.000 0.408 218 E N 0.594 120.766 120.200 -0.047 0.000 2.153 218 E HA -0.267 4.083 4.350 0.000 0.000 0.194 218 E C 1.996 178.564 176.600 -0.053 0.000 0.988 218 E CA 1.576 57.941 56.400 -0.058 0.000 0.811 218 E CB -0.058 29.604 29.700 -0.062 0.000 0.746 218 E HN 0.671 nan 8.360 nan 0.000 0.466 219 E N 0.719 120.894 120.200 -0.042 0.000 2.122 219 E HA -0.158 4.192 4.350 0.000 0.000 0.190 219 E C 1.892 178.471 176.600 -0.035 0.000 0.977 219 E CA 0.724 57.102 56.400 -0.037 0.000 0.820 219 E CB -0.079 29.604 29.700 -0.029 0.000 0.770 219 E HN 0.005 nan 8.360 nan 0.000 0.462 220 E N 1.332 121.512 120.200 -0.033 0.000 2.150 220 E HA -0.093 4.257 4.350 0.000 0.000 0.193 220 E C 1.903 178.481 176.600 -0.037 0.000 0.985 220 E CA 1.437 57.819 56.400 -0.030 0.000 0.814 220 E CB -0.189 29.496 29.700 -0.026 0.000 0.752 220 E HN 0.404 nan 8.360 nan 0.000 0.466 221 A N 0.314 123.106 122.820 -0.047 0.000 1.929 221 A HA -0.137 4.183 4.320 0.000 0.000 0.216 221 A C 2.139 179.688 177.584 -0.058 0.000 1.176 221 A CA 1.466 53.468 52.037 -0.059 0.000 0.628 221 A CB -0.496 18.459 19.000 -0.075 0.000 0.816 221 A HN 0.370 nan 8.150 nan 0.000 0.444 222 E N 0.013 120.181 120.200 -0.053 0.000 2.047 222 E HA -0.220 4.130 4.350 0.000 0.000 0.191 222 E C 1.152 177.731 176.600 -0.035 0.000 0.987 222 E CA 1.345 57.717 56.400 -0.047 0.000 0.799 222 E CB -0.112 29.561 29.700 -0.045 0.000 0.752 222 E HN 0.486 nan 8.360 nan 0.000 0.449 223 D N 0.085 120.466 120.400 -0.030 0.000 2.178 223 D HA -0.123 4.517 4.640 0.000 0.000 0.201 223 D C 1.476 177.764 176.300 -0.021 0.000 0.980 223 D CA 1.228 55.214 54.000 -0.023 0.000 0.842 223 D CB -0.121 40.667 40.800 -0.020 0.000 0.948 223 D HN 0.284 nan 8.370 nan 0.000 0.472 224 A N -0.150 122.654 122.820 -0.027 0.000 2.238 224 A HA 0.389 4.709 4.320 0.000 0.000 0.208 224 A C 1.555 179.123 177.584 -0.026 0.000 1.177 224 A CA 0.860 52.882 52.037 -0.025 0.000 0.804 224 A CB -0.284 18.698 19.000 -0.029 0.000 0.823 224 A HN 0.213 nan 8.150 nan 0.000 0.482 225 G N -0.373 108.410 108.800 -0.028 0.000 2.256 225 G HA2 -0.210 3.750 3.960 0.000 0.000 0.272 225 G HA3 -0.210 3.750 3.960 0.000 0.000 0.272 225 G C -0.173 174.702 174.900 -0.042 0.000 1.076 225 G CA 0.453 45.539 45.100 -0.024 0.000 0.882 225 G HN 0.552 nan 8.290 nan 0.000 0.497 226 I N -0.534 119.993 120.570 -0.072 0.000 2.465 226 I HA 0.446 4.616 4.170 0.000 0.000 0.291 226 I C 0.625 176.649 176.117 -0.156 0.000 1.014 226 I CA -1.135 60.089 61.300 -0.127 0.000 1.093 226 I CB 1.864 39.788 38.000 -0.126 0.000 1.267 226 I HN 0.213 nan 8.210 nan 0.000 0.431 227 R N 4.947 125.304 120.500 -0.239 0.000 2.441 227 R HA 0.553 4.893 4.340 0.000 0.000 0.284 227 R C -1.379 174.777 176.300 -0.240 0.000 1.070 227 R CA -0.333 55.632 56.100 -0.225 0.000 1.047 227 R CB 1.241 31.384 30.300 -0.260 0.000 1.016 227 R HN 0.476 nan 8.270 nan 0.000 0.477 228 V N 7.068 126.878 119.914 -0.174 0.000 2.357 228 V HA 0.123 4.243 4.120 0.000 0.000 0.284 228 V C 1.295 177.305 176.094 -0.139 0.000 1.018 228 V CA -0.499 61.708 62.300 -0.155 0.000 0.841 228 V CB 1.493 33.244 31.823 -0.120 0.000 0.991 228 V HN 0.866 nan 8.190 nan 0.000 0.437 229 L N 3.303 124.433 121.223 -0.155 0.000 2.083 229 L HA -0.066 4.274 4.340 0.000 0.000 0.209 229 L C 1.103 177.951 176.870 -0.037 0.000 1.083 229 L CA 1.102 55.872 54.840 -0.118 0.000 0.752 229 L CB -0.233 41.729 42.059 -0.162 0.000 0.899 229 L HN 0.873 nan 8.230 nan 0.000 0.433 230 N N 0.115 118.792 118.700 -0.039 0.000 2.898 230 N HA 0.273 5.013 4.740 0.000 0.000 0.245 230 N C -2.745 172.751 175.510 -0.024 0.000 1.185 230 N CA -1.611 51.439 53.050 0.000 0.000 0.879 230 N CB 0.248 38.739 38.487 0.006 0.000 1.157 230 N HN 0.054 nan 8.380 nan 0.000 0.503 231 P HA 0.234 nan 4.420 nan 0.000 0.279 231 P C -0.387 176.825 177.300 -0.146 0.000 1.252 231 P CA -0.109 62.907 63.100 -0.140 0.000 0.811 231 P CB 1.147 32.699 31.700 -0.247 0.000 1.035 232 T N 1.864 116.330 114.554 -0.147 0.000 2.897 232 T HA 0.228 4.578 4.350 0.000 0.000 0.294 232 T C -0.437 174.147 174.700 -0.193 0.000 1.004 232 T CA 0.386 62.443 62.100 -0.073 0.000 1.106 232 T CB -0.163 68.681 68.868 -0.040 0.000 0.949 232 T HN 0.188 nan 8.240 nan 0.000 0.520 233 Y N 2.205 122.503 120.300 -0.004 0.000 2.434 233 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 233 Y C 0.298 176.197 175.900 -0.002 0.000 0.965 233 Y CA -0.610 57.489 58.100 -0.002 0.000 1.205 233 Y CB 0.568 39.028 38.460 0.000 0.000 1.121 233 Y HN 0.316 nan 8.280 nan 0.000 0.507 234 V N 3.172 123.124 119.914 0.062 0.000 2.837 234 V HA 0.279 4.399 4.120 0.000 0.000 0.310 234 V C -0.368 175.762 176.094 0.060 0.000 1.059 234 V CA -1.167 61.161 62.300 0.046 0.000 1.004 234 V CB 1.669 33.495 31.823 0.005 0.000 1.045 234 V HN 0.541 nan 8.190 nan 0.000 0.465 235 E N 2.071 122.297 120.200 0.044 0.000 2.105 235 E HA 0.535 4.885 4.350 0.000 0.000 0.285 235 E C -0.570 176.046 176.600 0.027 0.000 1.055 235 E CA 0.040 56.463 56.400 0.038 0.000 0.843 235 E CB 1.055 30.773 29.700 0.029 0.000 1.067 235 E HN 0.389 nan 8.360 nan 0.000 0.398 236 V N 0.000 119.931 119.914 0.028 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.312 62.300 0.019 0.000 1.235 236 V CB 0.000 31.832 31.823 0.015 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556