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 3g6e_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 0.019 0.000 1.109 95 T CA 0.000 62.109 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 1.439 121.653 120.200 0.024 0.000 2.320 96 E HA 0.750 5.100 4.350 0.000 0.000 0.264 96 E C -1.133 175.496 176.600 0.048 0.000 0.923 96 E CA -1.090 55.331 56.400 0.033 0.000 0.796 96 E CB 1.699 31.418 29.700 0.032 0.000 1.262 96 E HN 0.163 nan 8.360 nan 0.000 0.428 97 L N 1.654 122.920 121.223 0.072 0.000 2.331 97 L HA 0.288 4.628 4.340 0.000 0.000 0.278 97 L C -0.102 176.857 176.870 0.149 0.000 1.106 97 L CA -0.038 54.876 54.840 0.124 0.000 0.824 97 L CB 0.828 42.982 42.059 0.159 0.000 1.142 97 L HN 0.550 nan 8.230 nan 0.000 0.443 98 Q N 2.061 121.920 119.800 0.098 0.000 2.359 98 Q HA 0.598 4.938 4.340 0.000 0.000 0.274 98 Q C -0.901 174.961 176.000 -0.230 0.000 1.074 98 Q CA -0.813 54.984 55.803 -0.011 0.000 0.810 98 Q CB 2.740 31.462 28.738 -0.026 0.000 1.342 98 Q HN 0.744 nan 8.270 nan 0.000 0.427 99 A N 2.373 124.889 122.820 -0.506 0.000 2.388 99 A HA 0.425 4.745 4.320 0.000 0.000 0.257 99 A C -0.245 177.115 177.584 -0.372 0.000 1.095 99 A CA -0.233 51.315 52.037 -0.815 0.000 0.791 99 A CB 0.437 18.869 19.000 -0.947 0.000 1.029 99 A HN 0.681 nan 8.150 nan 0.000 0.489 100 R N 0.736 121.054 120.500 -0.304 0.000 2.582 100 R HA 0.504 4.844 4.340 0.000 0.000 0.271 100 R C 0.912 177.124 176.300 -0.147 0.000 1.078 100 R CA 0.948 56.947 56.100 -0.168 0.000 1.127 100 R CB 0.603 30.830 30.300 -0.121 0.000 1.038 100 R HN 1.551 nan 8.270 nan 0.000 0.500 101 G N 0.881 109.620 108.800 -0.102 0.000 2.741 101 G HA2 -0.263 3.697 3.960 0.000 0.000 0.222 101 G HA3 -0.263 3.697 3.960 0.000 0.000 0.222 101 G C -0.351 174.505 174.900 -0.074 0.000 1.364 101 G CA -0.831 44.218 45.100 -0.085 0.000 0.866 101 G HN 0.503 nan 8.290 nan 0.000 0.555 102 L N 1.449 122.636 121.223 -0.060 0.000 2.480 102 L HA 0.236 4.576 4.340 0.000 0.000 0.243 102 L C 2.068 178.922 176.870 -0.027 0.000 1.315 102 L CA 0.124 54.943 54.840 -0.035 0.000 1.231 102 L CB -0.441 41.607 42.059 -0.018 0.000 1.444 102 L HN 0.685 nan 8.230 nan 0.000 0.409 103 T N -0.767 113.765 114.554 -0.036 0.000 2.788 103 T HA -0.121 4.229 4.350 0.000 0.000 0.268 103 T C 1.498 176.215 174.700 0.028 0.000 1.044 103 T CA 1.281 63.371 62.100 -0.017 0.000 1.139 103 T CB 0.012 68.858 68.868 -0.036 0.000 0.867 103 T HN 0.435 nan 8.240 nan 0.000 0.454 104 E N 1.065 121.282 120.200 0.029 0.000 2.494 104 E HA 0.115 4.465 4.350 0.000 0.000 0.193 104 E C 0.580 177.218 176.600 0.063 0.000 1.074 104 E CA 0.051 56.477 56.400 0.044 0.000 0.867 104 E CB -0.035 29.681 29.700 0.027 0.000 0.924 104 E HN 0.470 nan 8.360 nan 0.000 0.502 105 K N 1.314 121.771 120.400 0.095 0.000 2.368 105 K HA 0.097 4.417 4.320 0.000 0.000 0.282 105 K C -0.503 176.226 176.600 0.214 0.000 1.035 105 K CA 0.382 56.759 56.287 0.150 0.000 0.973 105 K CB 0.579 33.189 32.500 0.183 0.000 0.957 105 K HN -0.214 nan 8.250 nan 0.000 0.474 106 T N 6.265 120.849 114.554 0.050 0.000 2.841 106 T HA 0.405 4.755 4.350 0.000 0.000 0.283 106 T C -2.445 172.032 174.700 -0.372 0.000 1.000 106 T CA -1.325 60.673 62.100 -0.170 0.000 0.977 106 T CB 1.677 70.483 68.868 -0.105 0.000 0.979 106 T HN 0.573 nan 8.240 nan 0.000 0.446 107 P HA 0.286 nan 4.420 nan 0.000 0.276 107 P C -1.210 175.913 177.300 -0.294 0.000 1.252 107 P CA -0.564 62.142 63.100 -0.656 0.000 0.802 107 P CB 0.772 31.880 31.700 -0.987 0.000 1.035 108 D N 1.848 122.148 120.400 -0.166 0.000 2.443 108 D HA 0.294 4.934 4.640 0.000 0.000 0.221 108 D C -0.307 175.942 176.300 -0.084 0.000 1.097 108 D CA -0.319 53.621 54.000 -0.100 0.000 0.865 108 D CB 0.705 41.472 40.800 -0.055 0.000 1.034 108 D HN 0.236 nan 8.370 nan 0.000 0.511 109 L N 1.397 122.568 121.223 -0.087 0.000 2.334 109 L HA 0.312 4.652 4.340 0.000 0.000 0.272 109 L C 1.148 177.992 176.870 -0.043 0.000 1.020 109 L CA -0.993 53.809 54.840 -0.063 0.000 0.812 109 L CB 1.766 43.782 42.059 -0.072 0.000 1.264 109 L HN 0.423 nan 8.230 nan 0.000 0.439 110 S N -0.708 114.975 115.700 -0.029 0.000 2.589 110 S HA 0.049 4.519 4.470 0.000 0.000 0.265 110 S C 0.567 175.154 174.600 -0.021 0.000 1.342 110 S CA -0.643 57.545 58.200 -0.021 0.000 1.005 110 S CB 0.853 64.045 63.200 -0.014 0.000 0.909 110 S HN 0.611 nan 8.310 nan 0.000 0.555 111 D N 0.670 121.059 120.400 -0.018 0.000 2.149 111 D HA -0.119 4.521 4.640 0.000 0.000 0.198 111 D C 1.717 178.009 176.300 -0.013 0.000 0.990 111 D CA 1.594 55.584 54.000 -0.016 0.000 0.839 111 D CB -0.236 40.556 40.800 -0.013 0.000 0.948 111 D HN 0.785 nan 8.370 nan 0.000 0.460 112 E N 0.724 120.918 120.200 -0.011 0.000 2.112 112 E HA -0.108 4.242 4.350 0.000 0.000 0.190 112 E C 1.225 177.821 176.600 -0.007 0.000 0.979 112 E CA 0.934 57.329 56.400 -0.007 0.000 0.814 112 E CB -0.002 29.695 29.700 -0.005 0.000 0.762 112 E HN 0.052 nan 8.360 nan 0.000 0.460 113 D N -0.532 119.862 120.400 -0.010 0.000 2.224 113 D HA -0.002 4.638 4.640 0.000 0.000 0.205 113 D C 1.489 177.780 176.300 -0.014 0.000 0.965 113 D CA 1.207 55.201 54.000 -0.009 0.000 0.852 113 D CB -0.126 40.667 40.800 -0.012 0.000 0.947 113 D HN 0.287 nan 8.370 nan 0.000 0.494 114 A N 0.112 122.919 122.820 -0.021 0.000 2.021 114 A HA -0.043 4.277 4.320 0.000 0.000 0.216 114 A C 2.109 179.683 177.584 -0.017 0.000 1.163 114 A CA 0.598 52.619 52.037 -0.027 0.000 0.676 114 A CB -0.182 18.796 19.000 -0.036 0.000 0.818 114 A HN 0.036 nan 8.150 nan 0.000 0.453 115 R N -0.244 120.249 120.500 -0.010 0.000 2.073 115 R HA 0.042 4.382 4.340 0.000 0.000 0.229 115 R C 1.766 178.069 176.300 0.004 0.000 1.120 115 R CA 1.179 57.277 56.100 -0.003 0.000 0.967 115 R CB -0.290 30.008 30.300 -0.003 0.000 0.862 115 R HN 0.518 nan 8.270 nan 0.000 0.436 116 L N 0.700 121.926 121.223 0.005 0.000 2.156 116 L HA -0.145 4.195 4.340 0.000 0.000 0.208 116 L C 2.381 179.263 176.870 0.020 0.000 1.095 116 L CA 0.376 55.223 54.840 0.012 0.000 0.770 116 L CB -0.292 41.773 42.059 0.010 0.000 0.914 116 L HN 0.236 nan 8.230 nan 0.000 0.439 117 L N -0.552 120.679 121.223 0.014 0.000 2.072 117 L HA -0.124 4.216 4.340 0.000 0.000 0.205 117 L C 2.379 179.271 176.870 0.038 0.000 1.079 117 L CA 1.858 56.710 54.840 0.020 0.000 0.752 117 L CB -0.514 41.544 42.059 -0.002 0.000 0.906 117 L HN 0.077 nan 8.230 nan 0.000 0.436 118 T N -1.055 113.513 114.554 0.023 0.000 2.915 118 T HA -0.190 4.160 4.350 0.000 0.000 0.269 118 T C 1.716 176.467 174.700 0.084 0.000 1.071 118 T CA 1.418 63.543 62.100 0.042 0.000 1.132 118 T CB -0.058 68.816 68.868 0.011 0.000 0.878 118 T HN 0.471 nan 8.240 nan 0.000 0.479 119 Q N 0.887 120.719 119.800 0.055 0.000 2.049 119 Q HA -0.020 4.320 4.340 0.000 0.000 0.198 119 Q C 2.525 178.557 176.000 0.053 0.000 0.971 119 Q CA 0.933 56.763 55.803 0.045 0.000 0.833 119 Q CB -0.024 28.730 28.738 0.026 0.000 0.896 119 Q HN 0.341 nan 8.270 nan 0.000 0.434 120 R N -0.454 120.083 120.500 0.061 0.000 2.105 120 R HA -0.208 4.132 4.340 0.000 0.000 0.239 120 R C 2.401 178.745 176.300 0.072 0.000 1.135 120 R CA 1.691 57.827 56.100 0.060 0.000 0.967 120 R CB -0.371 29.965 30.300 0.060 0.000 0.861 120 R HN 0.482 nan 8.270 nan 0.000 0.442 121 H N 0.066 119.137 119.070 0.001 0.000 2.428 121 H HA -0.053 4.503 4.556 0.000 0.000 0.296 121 H C 2.003 177.329 175.328 -0.003 0.000 1.062 121 H CA 1.312 57.358 56.048 -0.003 0.000 1.350 121 H CB 0.170 29.929 29.762 -0.005 0.000 1.403 121 H HN 0.168 nan 8.280 nan 0.000 0.533 122 R N 0.367 120.872 120.500 0.010 0.000 2.057 122 R HA -0.047 4.293 4.340 0.000 0.000 0.224 122 R C 2.373 178.640 176.300 -0.055 0.000 1.136 122 R CA 1.143 57.224 56.100 -0.032 0.000 0.968 122 R CB -0.052 30.270 30.300 0.038 0.000 0.863 122 R HN 0.145 nan 8.270 nan 0.000 0.433 123 V N 0.578 120.480 119.914 -0.020 0.000 2.270 123 V HA -0.042 4.078 4.120 0.000 0.000 0.245 123 V C 1.643 177.725 176.094 -0.021 0.000 1.043 123 V CA 1.594 63.887 62.300 -0.012 0.000 1.014 123 V CB -1.159 30.669 31.823 0.009 0.000 0.645 123 V HN 0.806 nan 8.190 nan 0.000 0.447 124 G N 1.070 109.856 108.800 -0.023 0.000 2.569 124 G HA2 -0.266 3.694 3.960 0.000 0.000 0.259 124 G HA3 -0.266 3.694 3.960 0.000 0.000 0.259 124 G C -0.206 174.704 174.900 0.016 0.000 1.263 124 G CA 0.449 45.532 45.100 -0.029 0.000 0.928 124 G HN 0.949 nan 8.290 nan 0.000 0.572 125 K N -0.919 119.472 120.400 -0.015 0.000 2.597 125 K HA 0.654 4.974 4.320 0.000 0.000 0.282 125 K C -3.042 173.435 176.600 -0.206 0.000 0.975 125 K CA -1.303 54.972 56.287 -0.020 0.000 0.867 125 K CB 1.680 34.229 32.500 0.081 0.000 1.465 125 K HN 0.648 nan 8.250 nan 0.000 0.417 126 P HA 0.116 nan 4.420 nan 0.000 0.274 126 P C 0.046 176.969 177.300 -0.629 0.000 1.256 126 P CA -0.369 62.353 63.100 -0.629 0.000 0.795 126 P CB 0.728 31.886 31.700 -0.904 0.000 1.038 127 Q N -0.570 118.990 119.800 -0.400 0.000 2.181 127 Q HA -0.098 4.242 4.340 0.000 0.000 0.205 127 Q C 0.100 176.035 176.000 -0.108 0.000 0.980 127 Q CA 0.821 56.502 55.803 -0.202 0.000 0.862 127 Q CB -0.467 28.203 28.738 -0.114 0.000 0.905 127 Q HN 0.446 nan 8.270 nan 0.000 0.429 128 F N 0.643 120.484 119.950 -0.181 0.000 3.074 128 F HA -0.229 4.298 4.527 0.000 0.000 0.287 128 F C -0.139 175.700 175.800 0.066 0.000 0.932 128 F CA -0.440 57.404 58.000 -0.259 0.000 0.995 128 F CB -1.449 37.247 39.000 -0.508 0.000 0.966 128 F HN 0.150 nan 8.300 nan 0.000 0.721 129 N N 1.013 119.865 118.700 0.254 0.000 2.515 129 N HA 0.269 5.009 4.740 0.000 0.000 0.279 129 N C 0.410 176.144 175.510 0.372 0.000 1.164 129 N CA -0.632 52.514 53.050 0.159 0.000 0.982 129 N CB 0.707 39.036 38.487 -0.263 0.000 1.170 129 N HN 0.284 nan 8.380 nan 0.000 0.474 130 R N 0.902 121.516 120.500 0.189 0.000 2.679 130 R HA -0.062 4.278 4.340 0.000 0.000 0.268 130 R C 0.275 176.681 176.300 0.177 0.000 1.044 130 R CA -0.183 55.943 56.100 0.044 0.000 1.105 130 R CB 0.409 30.676 30.300 -0.055 0.000 0.989 130 R HN 0.591 nan 8.270 nan 0.000 0.447 131 Q N 3.173 122.999 119.800 0.043 0.000 2.286 131 Q HA -0.087 4.253 4.340 0.000 0.000 0.290 131 Q C -0.765 175.279 176.000 0.075 0.000 1.049 131 Q CA 0.109 55.974 55.803 0.102 0.000 0.923 131 Q CB 0.561 29.311 28.738 0.021 0.000 1.183 131 Q HN 0.656 nan 8.270 nan 0.000 0.383 132 D N 1.105 121.548 120.400 0.072 0.000 2.911 132 D HA -0.250 4.390 4.640 0.000 0.000 0.227 132 D C 0.839 176.994 176.300 -0.243 0.000 1.164 132 D CA 1.461 55.337 54.000 -0.207 0.000 0.782 132 D CB -1.409 39.289 40.800 -0.171 0.000 1.094 132 D HN 0.965 nan 8.370 nan 0.000 0.425 133 H N 0.017 119.077 119.070 -0.017 0.000 2.421 133 H HA -0.139 4.417 4.556 0.000 0.000 0.298 133 H C 1.785 177.114 175.328 0.002 0.000 1.087 133 H CA 1.975 58.029 56.048 0.009 0.000 1.330 133 H CB -0.618 29.190 29.762 0.075 0.000 1.388 133 H HN 0.637 nan 8.280 nan 0.000 0.526 134 H N 0.204 118.811 119.070 -0.771 0.000 2.547 134 H HA 0.206 4.762 4.556 0.000 0.000 0.272 134 H C 1.741 176.945 175.328 -0.207 0.000 0.989 134 H CA 0.445 56.200 56.048 -0.490 0.000 1.214 134 H CB 0.054 29.505 29.762 -0.518 0.000 1.389 134 H HN 0.245 nan 8.280 nan 0.000 0.577 135 K N -0.487 119.548 120.400 -0.608 0.000 2.323 135 K HA 0.107 4.427 4.320 0.000 0.000 0.197 135 K C -0.051 176.437 176.600 -0.186 0.000 1.043 135 K CA 0.286 56.351 56.287 -0.371 0.000 0.997 135 K CB 0.519 32.771 32.500 -0.414 0.000 0.807 135 K HN -0.006 nan 8.250 nan 0.000 0.497 136 K N 0.496 120.803 120.400 -0.153 0.000 2.565 136 K HA 0.188 4.508 4.320 0.000 0.000 0.249 136 K C -0.226 176.348 176.600 -0.042 0.000 0.958 136 K CA -0.229 56.009 56.287 -0.081 0.000 0.806 136 K CB 1.355 33.810 32.500 -0.075 0.000 1.194 136 K HN -0.262 nan 8.250 nan 0.000 0.434 137 K N 1.655 122.041 120.400 -0.023 0.000 2.209 137 K HA -0.169 4.151 4.320 0.000 0.000 0.204 137 K C 1.330 177.934 176.600 0.006 0.000 1.048 137 K CA 1.532 57.819 56.287 -0.001 0.000 0.940 137 K CB 0.099 32.599 32.500 0.000 0.000 0.729 137 K HN 0.517 nan 8.250 nan 0.000 0.451 138 R N 0.328 120.825 120.500 -0.004 0.000 2.276 138 R HA 0.024 4.364 4.340 0.000 0.000 0.203 138 R C 0.148 176.449 176.300 0.001 0.000 1.017 138 R CA 0.399 56.497 56.100 -0.003 0.000 1.010 138 R CB -0.023 30.271 30.300 -0.010 0.000 0.900 138 R HN -0.160 nan 8.270 nan 0.000 0.469 139 V N 3.155 123.071 119.914 0.004 0.000 2.333 139 V HA 0.143 4.263 4.120 0.000 0.000 0.274 139 V C 0.387 176.516 176.094 0.059 0.000 1.028 139 V CA -0.635 61.675 62.300 0.015 0.000 0.851 139 V CB 1.074 32.898 31.823 0.001 0.000 1.000 139 V HN 0.441 nan 8.190 nan 0.000 0.456 140 S N 3.089 118.817 115.700 0.046 0.000 2.624 140 S HA 0.091 4.561 4.470 0.000 0.000 0.263 140 S C 1.369 176.007 174.600 0.062 0.000 1.287 140 S CA 0.438 58.672 58.200 0.058 0.000 0.990 140 S CB 1.250 64.467 63.200 0.029 0.000 0.950 140 S HN 0.675 nan 8.310 nan 0.000 0.561 141 T N 0.780 115.344 114.554 0.017 0.000 2.962 141 T HA 0.002 4.352 4.350 0.000 0.000 0.270 141 T C 1.056 175.725 174.700 -0.052 0.000 1.088 141 T CA 1.118 63.142 62.100 -0.126 0.000 1.127 141 T CB -0.736 68.035 68.868 -0.161 0.000 0.883 141 T HN 0.784 nan 8.240 nan 0.000 0.493 142 S N 1.321 117.026 115.700 0.007 0.000 2.558 142 S HA -0.018 4.452 4.470 0.000 0.000 0.293 142 S C -0.139 174.511 174.600 0.083 0.000 1.292 142 S CA -0.654 57.577 58.200 0.052 0.000 1.063 142 S CB -0.127 63.093 63.200 0.034 0.000 0.831 142 S HN 0.514 nan 8.310 nan 0.000 0.499 143 W N 6.393 127.678 121.300 -0.026 0.000 2.251 143 W HA 0.261 4.921 4.660 0.000 0.000 0.327 143 W C -0.302 176.206 176.519 -0.018 0.000 1.361 143 W CA -0.405 56.929 57.345 -0.019 0.000 1.234 143 W CB 0.415 29.853 29.460 -0.036 0.000 1.212 143 W HN 0.600 nan 8.180 nan 0.000 0.557 144 R N 4.924 124.858 120.500 -0.944 0.000 2.621 144 R HA 0.180 4.520 4.340 0.000 0.000 0.284 144 R C -0.566 175.034 176.300 -1.168 0.000 0.998 144 R CA -1.123 54.533 56.100 -0.741 0.000 0.895 144 R CB 1.978 32.042 30.300 -0.393 0.000 1.195 144 R HN 0.527 nan 8.270 nan 0.000 0.450 145 K N 4.254 124.291 120.400 -0.604 0.000 2.416 145 K HA 0.133 4.453 4.320 0.000 0.000 0.283 145 K C -1.864 174.570 176.600 -0.276 0.000 1.037 145 K CA -1.105 54.997 56.287 -0.308 0.000 0.995 145 K CB 0.510 32.995 32.500 -0.025 0.000 0.938 145 K HN 0.212 nan 8.250 nan 0.000 0.475 146 P HA 0.030 nan 4.420 nan 0.000 0.269 146 P C -0.409 176.857 177.300 -0.057 0.000 1.263 146 P CA -0.080 62.940 63.100 -0.133 0.000 0.813 146 P CB 0.744 32.408 31.700 -0.060 0.000 0.868 147 R N 2.276 122.736 120.500 -0.065 0.000 2.210 147 R HA 0.072 4.412 4.340 0.000 0.000 0.203 147 R C 1.404 177.691 176.300 -0.021 0.000 1.010 147 R CA 0.216 56.295 56.100 -0.036 0.000 1.008 147 R CB -0.544 29.731 30.300 -0.043 0.000 0.923 147 R HN 0.486 nan 8.270 nan 0.000 0.469 148 G N 2.181 110.966 108.800 -0.025 0.000 2.225 148 G HA2 -0.097 3.863 3.960 0.000 0.000 0.245 148 G HA3 -0.097 3.863 3.960 0.000 0.000 0.245 148 G C 0.789 175.687 174.900 -0.003 0.000 1.249 148 G CA -0.269 44.822 45.100 -0.015 0.000 0.919 148 G HN 0.147 nan 8.290 nan 0.000 0.486 149 Q N 1.681 121.481 119.800 -0.001 0.000 2.197 149 Q HA -0.110 4.230 4.340 0.000 0.000 0.207 149 Q C 2.297 178.302 176.000 0.008 0.000 0.984 149 Q CA 1.208 57.014 55.803 0.004 0.000 0.869 149 Q CB -0.062 28.677 28.738 0.003 0.000 0.906 149 Q HN 0.731 nan 8.270 nan 0.000 0.426 150 L N 0.139 121.365 121.223 0.005 0.000 2.640 150 L HA 0.174 4.514 4.340 0.000 0.000 0.230 150 L C 0.887 177.764 176.870 0.011 0.000 1.123 150 L CA -0.372 54.473 54.840 0.008 0.000 0.900 150 L CB 0.386 42.447 42.059 0.005 0.000 1.146 150 L HN -0.108 nan 8.230 nan 0.000 0.484 151 S N 0.910 116.616 115.700 0.010 0.000 2.596 151 S HA -0.040 4.430 4.470 0.000 0.000 0.298 151 S C 1.482 176.099 174.600 0.029 0.000 1.255 151 S CA -0.314 57.895 58.200 0.014 0.000 1.083 151 S CB 0.433 63.638 63.200 0.008 0.000 0.837 151 S HN 0.153 nan 8.310 nan 0.000 0.499 152 K N 4.248 124.667 120.400 0.032 0.000 2.097 152 K HA -0.155 4.165 4.320 0.000 0.000 0.206 152 K C 2.055 178.692 176.600 0.061 0.000 1.049 152 K CA 1.533 57.845 56.287 0.043 0.000 0.933 152 K CB -0.510 32.014 32.500 0.041 0.000 0.717 152 K HN 0.835 nan 8.250 nan 0.000 0.442 153 Q N 0.827 120.671 119.800 0.073 0.000 2.119 153 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 153 Q C 2.293 178.363 176.000 0.117 0.000 0.972 153 Q CA 1.013 56.882 55.803 0.110 0.000 0.847 153 Q CB 0.096 28.914 28.738 0.135 0.000 0.903 153 Q HN 0.170 nan 8.270 nan 0.000 0.433 154 R N 0.217 120.769 120.500 0.086 0.000 2.096 154 R HA -0.096 4.244 4.340 0.000 0.000 0.235 154 R C 1.789 178.135 176.300 0.077 0.000 1.127 154 R CA 1.307 57.457 56.100 0.083 0.000 0.968 154 R CB 0.057 30.387 30.300 0.050 0.000 0.861 154 R HN 0.188 nan 8.270 nan 0.000 0.440 155 R N -0.852 119.686 120.500 0.063 0.000 2.313 155 R HA 0.052 4.392 4.340 0.000 0.000 0.199 155 R C 0.765 177.102 176.300 0.062 0.000 0.958 155 R CA 0.559 56.692 56.100 0.055 0.000 1.047 155 R CB 0.275 30.600 30.300 0.042 0.000 0.955 155 R HN 0.457 nan 8.270 nan 0.000 0.481 156 G N 1.760 110.608 108.800 0.080 0.000 2.246 156 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 156 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 156 G C -0.102 174.839 174.900 0.069 0.000 1.055 156 G CA -0.256 44.895 45.100 0.086 0.000 0.851 156 G HN 0.140 nan 8.290 nan 0.000 0.500 157 I N 0.424 121.032 120.570 0.062 0.000 2.588 157 I HA 0.191 4.361 4.170 0.000 0.000 0.283 157 I C 1.154 177.302 176.117 0.052 0.000 1.119 157 I CA -0.081 61.248 61.300 0.050 0.000 1.419 157 I CB 0.978 39.004 38.000 0.043 0.000 1.394 157 I HN 0.185 nan 8.210 nan 0.000 0.562 158 K N 5.118 125.543 120.400 0.042 0.000 2.412 158 K HA 0.274 4.594 4.320 0.000 0.000 0.284 158 K C 0.903 177.522 176.600 0.032 0.000 1.046 158 K CA 0.965 57.274 56.287 0.037 0.000 0.999 158 K CB -0.019 32.499 32.500 0.029 0.000 0.941 158 K HN 0.913 nan 8.250 nan 0.000 0.474 159 G N 3.979 112.799 108.800 0.032 0.000 2.218 159 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 159 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 159 G C 0.531 175.452 174.900 0.035 0.000 0.994 159 G CA -0.325 44.789 45.100 0.024 0.000 0.637 159 G HN 0.590 nan 8.290 nan 0.000 0.505 160 K N 1.244 121.677 120.400 0.054 0.000 2.410 160 K HA 0.466 4.786 4.320 0.000 0.000 0.200 160 K C 1.152 177.813 176.600 0.101 0.000 1.023 160 K CA 0.746 57.079 56.287 0.077 0.000 1.149 160 K CB 0.240 32.789 32.500 0.080 0.000 0.859 160 K HN 1.716 nan 8.250 nan 0.000 0.514 161 G N 1.770 110.615 108.800 0.075 0.000 2.719 161 G HA2 -0.163 3.797 3.960 0.000 0.000 0.686 161 G HA3 -0.163 3.797 3.960 0.000 0.000 0.686 161 G C -1.146 173.810 174.900 0.093 0.000 1.201 161 G CA -0.912 44.230 45.100 0.070 0.000 0.768 161 G HN 0.133 nan 8.290 nan 0.000 0.629 162 D N 0.510 120.912 120.400 0.003 0.000 2.350 162 D HA 0.457 5.097 4.640 0.000 0.000 0.249 162 D C 0.773 177.164 176.300 0.151 0.000 1.119 162 D CA 0.622 54.646 54.000 0.041 0.000 0.886 162 D CB 1.544 42.250 40.800 -0.156 0.000 1.195 162 D HN 0.427 nan 8.370 nan 0.000 0.437 163 T N 0.854 115.545 114.554 0.229 0.000 2.909 163 T HA 0.205 4.555 4.350 0.000 0.000 0.286 163 T C 0.110 174.784 174.700 -0.043 0.000 1.002 163 T CA -0.665 61.573 62.100 0.229 0.000 1.074 163 T CB 0.899 69.948 68.868 0.302 0.000 0.984 163 T HN -0.009 nan 8.240 nan 0.000 0.495 164 V N 5.247 124.863 119.914 -0.498 0.000 2.529 164 V HA 0.249 4.369 4.120 0.000 0.000 0.292 164 V C 0.517 176.486 176.094 -0.209 0.000 1.028 164 V CA 0.564 62.382 62.300 -0.804 0.000 1.074 164 V CB 0.333 31.490 31.823 -1.111 0.000 0.958 164 V HN 0.862 nan 8.190 nan 0.000 0.481 165 E N 2.357 122.535 120.200 -0.036 0.000 2.408 165 E HA 0.606 4.956 4.350 0.000 0.000 0.275 165 E C 0.547 177.221 176.600 0.123 0.000 0.935 165 E CA -0.372 56.106 56.400 0.130 0.000 0.775 165 E CB 2.066 31.928 29.700 0.270 0.000 1.277 165 E HN 0.547 nan 8.360 nan 0.000 0.455 166 A N 1.106 123.961 122.820 0.057 0.000 2.067 166 A HA -0.034 4.286 4.320 0.000 0.000 0.219 166 A C 1.791 179.393 177.584 0.030 0.000 1.158 166 A CA 1.623 53.679 52.037 0.031 0.000 0.661 166 A CB -0.658 18.347 19.000 0.010 0.000 0.801 166 A HN 0.671 nan 8.150 nan 0.000 0.452 167 G N -1.846 106.952 108.800 -0.004 0.000 2.535 167 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 167 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 167 G C 1.013 175.801 174.900 -0.187 0.000 1.122 167 G CA 0.628 45.655 45.100 -0.121 0.000 0.769 167 G HN 0.496 nan 8.290 nan 0.000 0.549 168 F N 0.532 120.487 119.950 0.007 0.000 2.776 168 F HA 0.307 4.834 4.527 0.000 0.000 0.300 168 F C 1.470 177.283 175.800 0.021 0.000 1.116 168 F CA -0.398 57.627 58.000 0.043 0.000 1.375 168 F CB 0.300 39.370 39.000 0.117 0.000 1.109 168 F HN -0.180 nan 8.300 nan 0.000 0.585 169 R N 1.265 121.846 120.500 0.136 0.000 2.698 169 R HA 0.064 4.404 4.340 0.000 0.000 0.266 169 R C 0.645 176.982 176.300 0.063 0.000 1.026 169 R CA 0.101 56.246 56.100 0.076 0.000 1.102 169 R CB 0.233 30.554 30.300 0.034 0.000 0.978 169 R HN 0.155 nan 8.270 nan 0.000 0.436 170 S N 2.177 117.909 115.700 0.054 0.000 2.632 170 S HA 0.396 4.866 4.470 0.000 0.000 0.267 170 S C -2.323 172.294 174.600 0.029 0.000 1.276 170 S CA -1.370 56.857 58.200 0.044 0.000 0.998 170 S CB 0.797 64.024 63.200 0.044 0.000 0.953 170 S HN 0.281 nan 8.310 nan 0.000 0.547 171 P HA 0.178 nan 4.420 nan 0.000 0.268 171 P C 0.778 178.088 177.300 0.018 0.000 1.204 171 P CA -0.125 62.985 63.100 0.017 0.000 0.768 171 P CB 0.211 31.921 31.700 0.015 0.000 0.842 172 T N 2.162 116.724 114.554 0.014 0.000 2.653 172 T HA -0.267 4.083 4.350 0.000 0.000 0.268 172 T C 1.736 176.445 174.700 0.016 0.000 1.035 172 T CA 1.991 64.099 62.100 0.014 0.000 1.154 172 T CB -0.763 68.111 68.868 0.010 0.000 0.862 172 T HN 0.498 nan 8.240 nan 0.000 0.441 173 A N -0.106 122.722 122.820 0.014 0.000 2.178 173 A HA 0.122 4.442 4.320 0.000 0.000 0.218 173 A C 2.240 179.835 177.584 0.018 0.000 1.157 173 A CA 1.075 53.120 52.037 0.014 0.000 0.689 173 A CB -0.356 18.650 19.000 0.009 0.000 0.787 173 A HN 0.400 nan 8.150 nan 0.000 0.465 174 V N -1.597 118.330 119.914 0.022 0.000 3.411 174 V HA 0.200 4.320 4.120 0.000 0.000 0.287 174 V C 0.782 176.896 176.094 0.035 0.000 1.543 174 V CA -0.274 62.042 62.300 0.027 0.000 1.028 174 V CB -0.224 31.614 31.823 0.024 0.000 0.840 174 V HN 0.555 nan 8.190 nan 0.000 0.435 175 R N 0.689 121.208 120.500 0.031 0.000 2.486 175 R HA 0.295 4.635 4.340 0.000 0.000 0.303 175 R C 1.268 177.590 176.300 0.038 0.000 0.958 175 R CA 1.455 57.574 56.100 0.033 0.000 1.077 175 R CB -0.025 30.291 30.300 0.027 0.000 0.921 175 R HN 0.579 nan 8.270 nan 0.000 0.406 176 G N 3.164 111.988 108.800 0.041 0.000 2.195 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 176 G C -0.041 174.900 174.900 0.068 0.000 0.984 176 G CA 0.077 45.205 45.100 0.048 0.000 0.633 176 G HN 0.574 nan 8.290 nan 0.000 0.525 177 K N 0.835 121.279 120.400 0.074 0.000 2.295 177 K HA 0.278 4.598 4.320 0.000 0.000 0.270 177 K C 0.613 177.291 176.600 0.131 0.000 1.011 177 K CA -0.613 55.740 56.287 0.110 0.000 0.953 177 K CB 0.411 32.966 32.500 0.092 0.000 0.956 177 K HN 0.388 nan 8.250 nan 0.000 0.477 178 H N 3.673 122.796 119.070 0.089 0.000 2.771 178 H HA 0.023 4.579 4.556 0.000 0.000 0.364 178 H C -1.680 173.695 175.328 0.080 0.000 1.133 178 H CA -1.366 54.737 56.048 0.092 0.000 1.423 178 H CB 1.153 30.995 29.762 0.133 0.000 1.425 178 H HN 0.391 nan 8.280 nan 0.000 0.606 179 P HA -0.163 nan 4.420 nan 0.000 0.222 179 P C 1.303 178.649 177.300 0.076 0.000 1.142 179 P CA 1.490 64.552 63.100 -0.063 0.000 0.788 179 P CB 0.073 31.689 31.700 -0.140 0.000 0.767 180 S N -1.587 114.303 115.700 0.317 0.000 2.436 180 S HA 0.161 4.631 4.470 0.000 0.000 0.228 180 S C 1.797 176.413 174.600 0.027 0.000 1.014 180 S CA 1.087 59.417 58.200 0.217 0.000 0.950 180 S CB -0.944 62.479 63.200 0.372 0.000 0.784 180 S HN 0.291 nan 8.310 nan 0.000 0.504 181 G N -0.153 108.697 108.800 0.082 0.000 2.229 181 G HA2 -0.140 3.820 3.960 0.000 0.000 0.189 181 G HA3 -0.140 3.820 3.960 0.000 0.000 0.189 181 G C -0.037 174.867 174.900 0.007 0.000 1.000 181 G CA -0.413 44.675 45.100 -0.018 0.000 0.663 181 G HN 0.469 nan 8.290 nan 0.000 0.493 182 F N 1.904 121.890 119.950 0.060 0.000 2.459 182 F HA 0.463 4.990 4.527 0.000 0.000 0.346 182 F C 0.935 176.760 175.800 0.042 0.000 1.128 182 F CA -0.329 57.684 58.000 0.021 0.000 1.268 182 F CB 0.696 39.670 39.000 -0.043 0.000 1.161 182 F HN -0.095 nan 8.300 nan 0.000 0.583 183 E N 2.655 123.025 120.200 0.283 0.000 2.227 183 E HA 0.138 4.488 4.350 0.000 0.000 0.282 183 E C -0.572 176.087 176.600 0.099 0.000 1.015 183 E CA -0.347 56.145 56.400 0.154 0.000 0.823 183 E CB 1.211 30.976 29.700 0.109 0.000 1.081 183 E HN 0.576 nan 8.360 nan 0.000 0.396 184 E N 1.235 121.478 120.200 0.072 0.000 2.331 184 E HA 0.304 4.654 4.350 0.000 0.000 0.272 184 E C -0.675 175.924 176.600 -0.002 0.000 1.036 184 E CA -0.456 55.954 56.400 0.016 0.000 0.864 184 E CB 1.646 31.370 29.700 0.040 0.000 1.035 184 E HN 0.091 nan 8.360 nan 0.000 0.408 185 V N 3.635 123.525 119.914 -0.039 0.000 2.483 185 V HA 0.252 4.373 4.120 0.000 0.000 0.297 185 V C -0.078 175.981 176.094 -0.059 0.000 1.027 185 V CA -0.727 61.552 62.300 -0.035 0.000 0.855 185 V CB 1.628 33.427 31.823 -0.040 0.000 0.995 185 V HN 0.565 nan 8.190 nan 0.000 0.424 186 R N 3.043 123.514 120.500 -0.049 0.000 2.267 186 R HA 0.589 4.929 4.340 0.000 0.000 0.319 186 R C -0.894 175.313 176.300 -0.155 0.000 1.067 186 R CA -0.096 55.940 56.100 -0.106 0.000 0.936 186 R CB 1.343 31.600 30.300 -0.072 0.000 1.006 186 R HN 0.546 nan 8.270 nan 0.000 0.452 187 V N 5.522 125.298 119.914 -0.232 0.000 2.513 187 V HA 0.290 4.410 4.120 0.000 0.000 0.299 187 V C -0.069 175.824 176.094 -0.334 0.000 1.035 187 V CA -0.253 61.930 62.300 -0.195 0.000 0.889 187 V CB 1.673 33.436 31.823 -0.101 0.000 0.988 187 V HN 0.948 nan 8.190 nan 0.000 0.440 188 H N 5.485 124.548 119.070 -0.011 0.000 2.788 188 H HA 0.274 4.830 4.556 0.000 0.000 0.262 188 H C 0.447 175.770 175.328 -0.008 0.000 0.968 188 H CA 0.592 56.635 56.048 -0.008 0.000 1.218 188 H CB 0.800 30.559 29.762 -0.005 0.000 1.443 188 H HN 0.816 nan 8.280 nan 0.000 0.478 189 N N -0.455 118.304 118.700 0.098 0.000 3.387 189 N HA 0.116 4.856 4.740 0.000 0.000 0.322 189 N C 0.497 176.019 175.510 0.021 0.000 1.588 189 N CA -0.503 52.577 53.050 0.050 0.000 0.778 189 N CB 1.948 40.465 38.487 0.050 0.000 1.883 189 N HN -0.253 nan 8.380 nan 0.000 0.628 190 V N 0.392 120.313 119.914 0.012 0.000 2.591 190 V HA -0.113 4.007 4.120 0.000 0.000 0.249 190 V C 1.304 177.400 176.094 0.003 0.000 1.053 190 V CA 1.414 63.715 62.300 0.001 0.000 1.068 190 V CB -0.658 31.164 31.823 -0.001 0.000 0.689 190 V HN 0.621 nan 8.190 nan 0.000 0.462 191 D N 0.172 120.578 120.400 0.010 0.000 2.371 191 D HA -0.109 4.531 4.640 0.000 0.000 0.221 191 D C 1.297 177.604 176.300 0.013 0.000 0.986 191 D CA 0.734 54.740 54.000 0.009 0.000 0.899 191 D CB 0.035 40.841 40.800 0.010 0.000 0.902 191 D HN 0.420 nan 8.370 nan 0.000 0.530 192 D N -0.092 120.320 120.400 0.019 0.000 2.348 192 D HA 0.047 4.687 4.640 0.000 0.000 0.211 192 D C 2.056 178.358 176.300 0.003 0.000 0.998 192 D CA 0.043 54.057 54.000 0.024 0.000 0.873 192 D CB 0.345 41.174 40.800 0.049 0.000 0.925 192 D HN 0.257 nan 8.370 nan 0.000 0.524 193 L N 0.398 121.617 121.223 -0.007 0.000 2.492 193 L HA 0.073 4.413 4.340 0.000 0.000 0.223 193 L C 0.971 177.833 176.870 -0.014 0.000 1.132 193 L CA 0.240 55.068 54.840 -0.020 0.000 0.850 193 L CB 0.035 42.079 42.059 -0.025 0.000 0.966 193 L HN -0.134 nan 8.230 nan 0.000 0.454 194 E N 0.117 120.314 120.200 -0.006 0.000 2.257 194 E HA 0.278 4.628 4.350 0.000 0.000 0.278 194 E C 0.912 177.512 176.600 -0.001 0.000 1.049 194 E CA 0.663 57.061 56.400 -0.003 0.000 0.876 194 E CB 0.530 30.230 29.700 -0.000 0.000 1.035 194 E HN 0.251 nan 8.360 nan 0.000 0.419 195 G N 2.792 111.591 108.800 -0.001 0.000 2.194 195 G HA2 -0.246 3.714 3.960 0.000 0.000 0.236 195 G HA3 -0.246 3.714 3.960 0.000 0.000 0.236 195 G C 0.065 174.966 174.900 0.002 0.000 0.987 195 G CA -0.008 45.094 45.100 0.002 0.000 0.635 195 G HN 0.508 nan 8.290 nan 0.000 0.520 196 V N 2.001 121.912 119.914 -0.005 0.000 2.455 196 V HA 0.427 4.547 4.120 0.000 0.000 0.273 196 V C 0.262 176.353 176.094 -0.004 0.000 1.045 196 V CA -0.040 62.254 62.300 -0.010 0.000 0.976 196 V CB 1.546 33.352 31.823 -0.029 0.000 0.993 196 V HN 0.375 nan 8.190 nan 0.000 0.475 197 D N 4.444 124.850 120.400 0.010 0.000 2.365 197 D HA 0.244 4.884 4.640 0.000 0.000 0.237 197 D C 1.264 177.589 176.300 0.041 0.000 1.190 197 D CA -0.007 54.009 54.000 0.026 0.000 0.867 197 D CB 1.510 42.331 40.800 0.036 0.000 1.050 197 D HN 0.574 nan 8.370 nan 0.000 0.491 198 G N 3.261 112.080 108.800 0.031 0.000 2.708 198 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 198 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 198 G C 0.892 175.891 174.900 0.165 0.000 1.141 198 G CA 0.106 45.231 45.100 0.043 0.000 0.788 198 G HN 0.476 nan 8.290 nan 0.000 0.531 199 D N -0.545 119.949 120.400 0.157 0.000 2.324 199 D HA 0.023 4.663 4.640 0.000 0.000 0.212 199 D C 2.302 178.719 176.300 0.195 0.000 0.984 199 D CA 0.863 54.960 54.000 0.161 0.000 0.885 199 D CB 0.235 41.078 40.800 0.071 0.000 0.996 199 D HN 0.174 nan 8.370 nan 0.000 0.505 200 T N 0.493 115.163 114.554 0.193 0.000 3.004 200 T HA 0.110 4.460 4.350 0.000 0.000 0.243 200 T C 0.623 175.528 174.700 0.341 0.000 1.020 200 T CA 0.275 62.484 62.100 0.182 0.000 1.145 200 T CB 0.712 69.638 68.868 0.097 0.000 0.876 200 T HN 0.007 nan 8.240 nan 0.000 0.449 201 E N 0.542 120.885 120.200 0.238 0.000 2.202 201 E HA 0.697 5.047 4.350 0.000 0.000 0.272 201 E C -0.856 175.614 176.600 -0.217 0.000 0.951 201 E CA -0.705 55.755 56.400 0.101 0.000 0.813 201 E CB 1.922 31.635 29.700 0.022 0.000 1.151 201 E HN 0.332 nan 8.360 nan 0.000 0.398 202 A N 1.847 124.387 122.820 -0.468 0.000 2.350 202 A HA 0.696 5.016 4.320 0.000 0.000 0.318 202 A C -1.027 176.340 177.584 -0.361 0.000 1.132 202 A CA -0.645 50.941 52.037 -0.752 0.000 0.811 202 A CB 1.575 19.844 19.000 -1.219 0.000 1.313 202 A HN 0.400 nan 8.150 nan 0.000 0.454 203 V N 0.486 120.214 119.914 -0.310 0.000 2.628 203 V HA 0.653 4.773 4.120 0.000 0.000 0.306 203 V C -0.190 175.805 176.094 -0.164 0.000 1.045 203 V CA -0.647 61.538 62.300 -0.193 0.000 0.905 203 V CB 1.757 33.489 31.823 -0.152 0.000 0.997 203 V HN 0.892 nan 8.190 nan 0.000 0.436 204 R N 5.061 125.486 120.500 -0.126 0.000 2.435 204 R HA 0.555 4.895 4.340 0.000 0.000 0.308 204 R C -1.015 175.216 176.300 -0.116 0.000 0.975 204 R CA -0.556 55.484 56.100 -0.101 0.000 0.867 204 R CB 1.039 31.298 30.300 -0.068 0.000 1.171 204 R HN 0.697 nan 8.270 nan 0.000 0.470 205 I N 3.887 124.396 120.570 -0.101 0.000 2.496 205 I HA 0.169 4.339 4.170 0.000 0.000 0.285 205 I C 0.945 176.993 176.117 -0.115 0.000 1.080 205 I CA -0.244 60.987 61.300 -0.114 0.000 1.404 205 I CB 1.328 39.285 38.000 -0.073 0.000 1.403 205 I HN 0.664 nan 8.210 nan 0.000 0.539 206 A N 4.687 127.396 122.820 -0.186 0.000 2.520 206 A HA 0.083 4.403 4.320 0.000 0.000 0.235 206 A C 1.515 179.076 177.584 -0.038 0.000 1.065 206 A CA 0.351 52.309 52.037 -0.133 0.000 0.764 206 A CB 0.197 19.090 19.000 -0.179 0.000 1.002 206 A HN 0.953 nan 8.150 nan 0.000 0.502 207 S N 2.078 117.773 115.700 -0.008 0.000 2.370 207 S HA -0.235 4.235 4.470 0.000 0.000 0.226 207 S C 1.595 176.206 174.600 0.018 0.000 1.033 207 S CA 1.700 59.905 58.200 0.008 0.000 1.011 207 S CB -0.429 62.780 63.200 0.015 0.000 0.852 207 S HN 0.757 nan 8.310 nan 0.000 0.457 208 K N 0.969 121.389 120.400 0.033 0.000 2.103 208 K HA 0.035 4.355 4.320 0.000 0.000 0.207 208 K C 0.335 176.955 176.600 0.035 0.000 1.048 208 K CA 0.884 57.194 56.287 0.039 0.000 0.930 208 K CB -0.688 31.846 32.500 0.057 0.000 0.716 208 K HN 0.277 nan 8.250 nan 0.000 0.444 209 V N 2.416 122.352 119.914 0.037 0.000 2.539 209 V HA -0.054 4.066 4.120 0.000 0.000 0.300 209 V C 1.044 177.149 176.094 0.017 0.000 1.019 209 V CA 0.152 62.469 62.300 0.029 0.000 1.160 209 V CB 0.070 31.904 31.823 0.018 0.000 0.901 209 V HN 0.302 nan 8.190 nan 0.000 0.481 210 G N 3.458 112.269 108.800 0.017 0.000 2.599 210 G HA2 0.428 4.388 3.960 0.000 0.000 0.264 210 G HA3 0.428 4.388 3.960 0.000 0.000 0.264 210 G C 1.089 175.995 174.900 0.010 0.000 1.200 210 G CA -0.099 45.009 45.100 0.013 0.000 0.896 210 G HN 1.031 nan 8.290 nan 0.000 0.536 211 A N 0.175 123.001 122.820 0.010 0.000 1.986 211 A HA -0.148 4.172 4.320 0.000 0.000 0.220 211 A C 2.334 179.921 177.584 0.005 0.000 1.171 211 A CA 2.011 54.053 52.037 0.009 0.000 0.640 211 A CB -0.410 18.596 19.000 0.010 0.000 0.811 211 A HN 0.686 nan 8.150 nan 0.000 0.451 212 R N -0.440 120.063 120.500 0.005 0.000 2.061 212 R HA -0.117 4.223 4.340 0.000 0.000 0.230 212 R C 2.284 178.586 176.300 0.002 0.000 1.140 212 R CA 1.876 57.978 56.100 0.004 0.000 0.940 212 R CB -0.289 30.014 30.300 0.005 0.000 0.839 212 R HN 0.497 nan 8.270 nan 0.000 0.429 213 K N 0.041 120.444 120.400 0.004 0.000 2.217 213 K HA -0.080 4.240 4.320 0.000 0.000 0.202 213 K C 2.175 178.774 176.600 -0.001 0.000 1.051 213 K CA 0.909 57.198 56.287 0.004 0.000 0.952 213 K CB 0.119 32.625 32.500 0.011 0.000 0.736 213 K HN 0.124 nan 8.250 nan 0.000 0.453 214 R N 0.334 120.833 120.500 -0.002 0.000 2.092 214 R HA -0.120 4.220 4.340 0.000 0.000 0.231 214 R C 2.153 178.445 176.300 -0.014 0.000 1.119 214 R CA 1.460 57.554 56.100 -0.009 0.000 0.970 214 R CB -0.041 30.256 30.300 -0.005 0.000 0.864 214 R HN 0.324 nan 8.270 nan 0.000 0.440 215 E N 0.721 120.915 120.200 -0.010 0.000 2.077 215 E HA -0.195 4.155 4.350 0.000 0.000 0.193 215 E C 1.906 178.497 176.600 -0.016 0.000 0.989 215 E CA 1.102 57.494 56.400 -0.013 0.000 0.800 215 E CB 0.170 29.865 29.700 -0.008 0.000 0.746 215 E HN 0.234 nan 8.360 nan 0.000 0.452 216 R N -0.078 120.414 120.500 -0.012 0.000 2.115 216 R HA -0.030 4.310 4.340 0.000 0.000 0.226 216 R C 2.420 178.710 176.300 -0.017 0.000 1.100 216 R CA 1.037 57.130 56.100 -0.012 0.000 0.980 216 R CB -0.104 30.192 30.300 -0.007 0.000 0.875 216 R HN 0.290 nan 8.270 nan 0.000 0.445 217 I N 0.589 121.147 120.570 -0.019 0.000 2.286 217 I HA -0.198 3.972 4.170 0.000 0.000 0.245 217 I C 1.992 178.088 176.117 -0.036 0.000 1.104 217 I CA 1.275 62.560 61.300 -0.026 0.000 1.397 217 I CB -0.168 37.815 38.000 -0.028 0.000 1.072 217 I HN 0.162 nan 8.210 nan 0.000 0.417 218 E N 0.913 121.091 120.200 -0.037 0.000 2.077 218 E HA -0.272 4.078 4.350 0.000 0.000 0.193 218 E C 2.031 178.604 176.600 -0.045 0.000 0.989 218 E CA 1.649 58.021 56.400 -0.047 0.000 0.800 218 E CB -0.084 29.588 29.700 -0.048 0.000 0.746 218 E HN 0.627 nan 8.360 nan 0.000 0.452 219 E N 0.788 120.967 120.200 -0.035 0.000 2.152 219 E HA -0.195 4.155 4.350 0.000 0.000 0.192 219 E C 1.813 178.396 176.600 -0.029 0.000 0.983 219 E CA 1.011 57.392 56.400 -0.031 0.000 0.818 219 E CB -0.030 29.655 29.700 -0.025 0.000 0.758 219 E HN 0.069 nan 8.360 nan 0.000 0.467 220 E N 0.618 120.802 120.200 -0.028 0.000 2.285 220 E HA 0.027 4.377 4.350 0.000 0.000 0.194 220 E C 1.778 178.360 176.600 -0.031 0.000 0.997 220 E CA 0.973 57.358 56.400 -0.025 0.000 0.845 220 E CB 0.032 29.720 29.700 -0.021 0.000 0.782 220 E HN 0.417 nan 8.360 nan 0.000 0.491 221 A N 0.310 123.106 122.820 -0.040 0.000 1.935 221 A HA -0.091 4.229 4.320 0.000 0.000 0.214 221 A C 2.070 179.624 177.584 -0.050 0.000 1.178 221 A CA 1.204 53.210 52.037 -0.052 0.000 0.640 221 A CB -0.341 18.618 19.000 -0.068 0.000 0.825 221 A HN 0.298 nan 8.150 nan 0.000 0.447 222 E N -0.106 120.066 120.200 -0.047 0.000 2.106 222 E HA -0.210 4.140 4.350 0.000 0.000 0.192 222 E C 0.963 177.545 176.600 -0.030 0.000 0.984 222 E CA 1.262 57.637 56.400 -0.041 0.000 0.806 222 E CB -0.054 29.621 29.700 -0.042 0.000 0.750 222 E HN 0.477 nan 8.360 nan 0.000 0.458 223 D N -0.150 120.234 120.400 -0.026 0.000 2.224 223 D HA -0.065 4.575 4.640 0.000 0.000 0.205 223 D C 1.276 177.566 176.300 -0.017 0.000 0.965 223 D CA 1.092 55.081 54.000 -0.019 0.000 0.852 223 D CB 0.019 40.809 40.800 -0.017 0.000 0.947 223 D HN 0.236 nan 8.370 nan 0.000 0.494 224 A N -0.405 122.402 122.820 -0.021 0.000 2.307 224 A HA 0.460 4.780 4.320 0.000 0.000 0.218 224 A C 1.598 179.172 177.584 -0.016 0.000 1.228 224 A CA 0.717 52.743 52.037 -0.018 0.000 0.857 224 A CB -0.254 18.733 19.000 -0.021 0.000 0.897 224 A HN 0.183 nan 8.150 nan 0.000 0.495 225 G N -0.368 108.422 108.800 -0.018 0.000 2.176 225 G HA2 -0.232 3.728 3.960 0.000 0.000 0.252 225 G HA3 -0.232 3.728 3.960 0.000 0.000 0.252 225 G C -0.062 174.826 174.900 -0.020 0.000 1.024 225 G CA 0.523 45.617 45.100 -0.010 0.000 0.755 225 G HN 0.546 nan 8.290 nan 0.000 0.507 226 I N -0.233 120.306 120.570 -0.052 0.000 2.404 226 I HA 0.440 4.610 4.170 0.000 0.000 0.293 226 I C 0.751 176.783 176.117 -0.142 0.000 0.992 226 I CA -1.062 60.175 61.300 -0.104 0.000 1.149 226 I CB 1.637 39.572 38.000 -0.108 0.000 1.315 226 I HN 0.159 nan 8.210 nan 0.000 0.446 227 R N 5.148 125.508 120.500 -0.233 0.000 2.441 227 R HA 0.514 4.854 4.340 0.000 0.000 0.284 227 R C -1.300 174.844 176.300 -0.261 0.000 1.070 227 R CA -0.397 55.560 56.100 -0.238 0.000 1.047 227 R CB 1.145 31.271 30.300 -0.291 0.000 1.016 227 R HN 0.487 nan 8.270 nan 0.000 0.477 228 V N 7.252 127.058 119.914 -0.180 0.000 2.350 228 V HA 0.111 4.231 4.120 0.000 0.000 0.276 228 V C 1.287 177.297 176.094 -0.140 0.000 1.028 228 V CA -0.400 61.808 62.300 -0.154 0.000 0.860 228 V CB 1.432 33.190 31.823 -0.108 0.000 0.990 228 V HN 0.877 nan 8.190 nan 0.000 0.453 229 L N 3.569 124.697 121.223 -0.159 0.000 2.201 229 L HA -0.033 4.307 4.340 0.000 0.000 0.212 229 L C 1.091 177.947 176.870 -0.022 0.000 1.105 229 L CA 0.954 55.720 54.840 -0.123 0.000 0.775 229 L CB -0.146 41.813 42.059 -0.167 0.000 0.913 229 L HN 0.871 nan 8.230 nan 0.000 0.440 230 N N -0.172 118.518 118.700 -0.017 0.000 2.976 230 N HA 0.275 5.015 4.740 0.000 0.000 0.255 230 N C -2.816 172.712 175.510 0.030 0.000 1.312 230 N CA -1.515 51.555 53.050 0.032 0.000 0.897 230 N CB 0.285 38.786 38.487 0.022 0.000 1.184 230 N HN 0.012 nan 8.380 nan 0.000 0.497 231 P HA 0.242 nan 4.420 nan 0.000 0.278 231 P C -0.392 176.933 177.300 0.041 0.000 1.258 231 P CA -0.092 62.993 63.100 -0.025 0.000 0.811 231 P CB 1.002 32.615 31.700 -0.145 0.000 1.063 232 T N 1.552 116.095 114.554 -0.017 0.000 2.817 232 T HA 0.244 4.594 4.350 0.000 0.000 0.293 232 T C -0.460 174.227 174.700 -0.021 0.000 0.964 232 T CA 0.313 62.443 62.100 0.050 0.000 1.085 232 T CB -0.242 68.635 68.868 0.015 0.000 0.921 232 T HN 0.169 nan 8.240 nan 0.000 0.502 233 Y N 2.585 122.882 120.300 -0.004 0.000 2.454 233 Y HA 0.420 4.970 4.550 0.000 0.000 0.345 233 Y C 0.301 176.200 175.900 -0.002 0.000 0.970 233 Y CA -0.742 57.356 58.100 -0.002 0.000 1.204 233 Y CB 0.338 38.798 38.460 0.000 0.000 1.122 233 Y HN 0.330 nan 8.280 nan 0.000 0.514 234 V N 2.817 122.763 119.914 0.054 0.000 2.837 234 V HA 0.337 4.457 4.120 0.000 0.000 0.310 234 V C -0.298 175.822 176.094 0.045 0.000 1.059 234 V CA -1.314 61.010 62.300 0.039 0.000 1.004 234 V CB 1.674 33.498 31.823 0.001 0.000 1.045 234 V HN 0.501 nan 8.190 nan 0.000 0.465 235 E N 1.879 122.101 120.200 0.037 0.000 2.052 235 E HA 0.480 4.830 4.350 0.000 0.000 0.283 235 E C -0.487 176.125 176.600 0.019 0.000 1.071 235 E CA -0.011 56.408 56.400 0.033 0.000 0.851 235 E CB 1.034 30.750 29.700 0.028 0.000 1.066 235 E HN 0.447 nan 8.360 nan 0.000 0.396 236 V N 0.000 119.924 119.914 0.017 0.000 2.409 236 V HA 0.000 4.120 4.120 0.000 0.000 0.244 236 V CA 0.000 62.305 62.300 0.008 0.000 1.235 236 V CB 0.000 31.823 31.823 0.000 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556