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 2xow_1_A DATA FIRST_RESID 92 DATA SEQUENCE RAGPVTWVMM IACVVVFIAM QILGDQEVML WLAWPFDPTL KFEFWRYFTH DATA SEQUENCE ALMHFSLMHI LFNLLWWWYL GGAVEKRLGS GKLIVITLIS ALLSGYVQQK DATA SEQUENCE FSGPWFGGLS GVVYALMGYV WLRGERDPQS GIYLQRGLII FALIWIVAGW DATA SEQUENCE FDLFGMSMAN GAHIAGLAVG LAMAFVDSL 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.353 176.300 0.089 0.000 0.893 92 R CA 0.000 56.141 56.100 0.068 0.000 0.921 92 R CB 0.000 30.312 30.300 0.021 0.000 0.687 93 A N 1.077 124.008 122.820 0.185 0.000 2.450 93 A HA 0.520 4.839 4.320 -0.001 0.000 0.255 93 A C 0.834 178.504 177.584 0.142 0.000 1.096 93 A CA 0.421 52.593 52.037 0.225 0.000 0.778 93 A CB -0.069 19.189 19.000 0.430 0.000 1.031 93 A HN 0.866 nan 8.150 nan 0.000 0.494 94 G N 2.295 111.159 108.800 0.107 0.000 2.744 94 G HA2 0.317 4.276 3.960 -0.001 0.000 0.257 94 G HA3 0.317 4.276 3.960 -0.001 0.000 0.257 94 G C -1.410 173.592 174.900 0.169 0.000 1.244 94 G CA -0.353 44.801 45.100 0.091 0.000 0.916 94 G HN 0.492 nan 8.290 nan 0.000 0.564 95 P HA -0.056 nan 4.420 nan 0.000 0.217 95 P C 1.975 179.436 177.300 0.267 0.000 1.150 95 P CA 0.490 63.715 63.100 0.208 0.000 0.832 95 P CB 0.074 31.850 31.700 0.128 0.000 0.787 96 V N -0.452 119.591 119.914 0.216 0.000 2.323 96 V HA -0.192 3.927 4.120 -0.001 0.000 0.244 96 V C 2.332 178.676 176.094 0.416 0.000 1.041 96 V CA 2.433 64.887 62.300 0.256 0.000 1.025 96 V CB -1.906 30.040 31.823 0.203 0.000 0.656 96 V HN 0.149 nan 8.190 nan 0.000 0.451 97 T N -0.366 114.403 114.554 0.357 0.000 2.699 97 T HA -0.294 4.055 4.350 -0.001 0.000 0.268 97 T C 1.531 176.608 174.700 0.627 0.000 1.036 97 T CA 2.144 64.521 62.100 0.462 0.000 1.147 97 T CB -0.389 68.591 68.868 0.187 0.000 0.862 97 T HN 0.739 nan 8.240 nan 0.000 0.446 98 W N 2.365 123.816 121.300 0.251 0.000 2.378 98 W HA -0.182 4.478 4.660 0.000 0.000 0.313 98 W C 2.239 178.829 176.519 0.117 0.000 1.197 98 W CA 1.590 59.027 57.345 0.154 0.000 1.304 98 W CB -0.472 29.040 29.460 0.087 0.000 1.148 98 W HN 0.221 nan 8.180 nan 0.000 0.494 99 V N 0.266 120.190 119.914 0.018 0.000 2.626 99 V HA -0.278 3.841 4.120 -0.001 0.000 0.252 99 V C 2.130 178.104 176.094 -0.201 0.000 1.067 99 V CA 2.074 64.270 62.300 -0.173 0.000 1.081 99 V CB -1.085 30.751 31.823 0.022 0.000 0.686 99 V HN 0.268 nan 8.190 nan 0.000 0.468 100 M N 0.890 120.438 119.600 -0.087 0.000 2.086 100 M HA -0.042 4.438 4.480 -0.001 0.000 0.261 100 M C 2.084 178.157 176.300 -0.378 0.000 1.067 100 M CA 2.225 57.358 55.300 -0.280 0.000 1.116 100 M CB -0.648 31.636 32.600 -0.525 0.000 1.348 100 M HN 0.345 nan 8.290 nan 0.000 0.407 101 M N -0.688 118.735 119.600 -0.295 0.000 2.067 101 M HA -0.178 4.301 4.480 -0.001 0.000 0.260 101 M C 2.319 178.357 176.300 -0.437 0.000 1.069 101 M CA 2.017 57.118 55.300 -0.332 0.000 1.117 101 M CB -0.824 31.642 32.600 -0.224 0.000 1.334 101 M HN 0.475 nan 8.290 nan 0.000 0.407 102 I N 0.373 120.554 120.570 -0.648 0.000 2.286 102 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 102 I C 2.457 178.374 176.117 -0.333 0.000 1.115 102 I CA 1.545 62.494 61.300 -0.586 0.000 1.392 102 I CB -0.128 37.398 38.000 -0.791 0.000 1.065 102 I HN 0.241 nan 8.210 nan 0.000 0.418 103 A N 0.041 122.685 122.820 -0.292 0.000 1.902 103 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 103 A C 2.387 179.879 177.584 -0.152 0.000 1.181 103 A CA 1.897 53.818 52.037 -0.194 0.000 0.623 103 A CB -1.438 17.457 19.000 -0.175 0.000 0.818 103 A HN 0.654 nan 8.150 nan 0.000 0.443 104 C N -1.315 117.878 119.300 -0.179 0.000 2.440 104 C HA -0.039 4.421 4.460 -0.001 0.000 0.278 104 C C 2.757 177.709 174.990 -0.064 0.000 1.295 104 C CA 0.989 59.945 59.018 -0.104 0.000 1.738 104 C CB -1.195 26.456 27.740 -0.148 0.000 1.987 104 C HN 0.464 nan 8.230 nan 0.000 0.492 105 V N 0.463 120.297 119.914 -0.133 0.000 2.295 105 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 105 V C 2.436 178.533 176.094 0.004 0.000 1.049 105 V CA 2.017 64.275 62.300 -0.071 0.000 1.024 105 V CB -0.747 30.993 31.823 -0.138 0.000 0.648 105 V HN 0.438 nan 8.190 nan 0.000 0.447 106 V N -0.220 119.661 119.914 -0.055 0.000 2.287 106 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 106 V C 2.435 178.521 176.094 -0.014 0.000 1.053 106 V CA 2.141 64.415 62.300 -0.044 0.000 1.027 106 V CB -0.471 31.305 31.823 -0.079 0.000 0.646 106 V HN 0.410 nan 8.190 nan 0.000 0.447 107 V N -0.924 118.987 119.914 -0.005 0.000 2.343 107 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 107 V C 2.099 178.231 176.094 0.063 0.000 1.051 107 V CA 2.421 64.730 62.300 0.015 0.000 1.036 107 V CB -0.708 31.120 31.823 0.009 0.000 0.654 107 V HN 0.572 nan 8.190 nan 0.000 0.451 108 F N 0.213 120.129 119.950 -0.056 0.000 2.134 108 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 108 F C 2.160 177.937 175.800 -0.038 0.000 1.097 108 F CA 1.718 59.689 58.000 -0.047 0.000 1.264 108 F CB -0.065 38.903 39.000 -0.054 0.000 1.001 108 F HN 0.045 nan 8.300 nan 0.000 0.479 109 I N 0.211 120.793 120.570 0.019 0.000 2.127 109 I HA -0.368 3.802 4.170 -0.001 0.000 0.241 109 I C 2.712 178.769 176.117 -0.100 0.000 1.075 109 I CA 1.321 62.581 61.300 -0.067 0.000 1.334 109 I CB -0.909 37.083 38.000 -0.012 0.000 1.040 109 I HN 0.220 nan 8.210 nan 0.000 0.405 110 A N 0.446 123.230 122.820 -0.060 0.000 1.978 110 A HA -0.245 4.074 4.320 -0.001 0.000 0.220 110 A C 2.319 179.868 177.584 -0.058 0.000 1.170 110 A CA 1.828 53.838 52.037 -0.045 0.000 0.636 110 A CB -0.619 18.368 19.000 -0.022 0.000 0.810 110 A HN 0.415 nan 8.150 nan 0.000 0.448 111 M N -1.173 118.364 119.600 -0.105 0.000 2.254 111 M HA -0.129 4.350 4.480 -0.001 0.000 0.265 111 M C 2.163 178.363 176.300 -0.167 0.000 1.066 111 M CA 0.950 56.179 55.300 -0.119 0.000 1.123 111 M CB -0.226 32.278 32.600 -0.160 0.000 1.388 111 M HN 0.314 nan 8.290 nan 0.000 0.425 112 Q N 0.434 120.083 119.800 -0.252 0.000 2.137 112 Q HA 0.056 4.396 4.340 -0.001 0.000 0.198 112 Q C 1.981 177.915 176.000 -0.111 0.000 0.960 112 Q CA 1.374 57.047 55.803 -0.217 0.000 0.847 112 Q CB -0.347 28.230 28.738 -0.268 0.000 0.915 112 Q HN 0.573 nan 8.270 nan 0.000 0.448 113 I N -0.144 120.374 120.570 -0.087 0.000 2.286 113 I HA -0.184 3.985 4.170 -0.001 0.000 0.245 113 I C 1.819 177.920 176.117 -0.027 0.000 1.104 113 I CA 0.949 62.221 61.300 -0.047 0.000 1.397 113 I CB -0.022 37.956 38.000 -0.037 0.000 1.072 113 I HN 0.081 nan 8.210 nan 0.000 0.417 114 L N -0.205 121.006 121.223 -0.019 0.000 2.556 114 L HA 0.366 4.706 4.340 -0.001 0.000 0.226 114 L C 0.811 177.686 176.870 0.008 0.000 1.089 114 L CA 0.075 54.920 54.840 0.008 0.000 0.864 114 L CB -0.098 41.985 42.059 0.039 0.000 1.067 114 L HN 0.373 nan 8.230 nan 0.000 0.477 115 G N 0.296 109.091 108.800 -0.010 0.000 2.675 115 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 115 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 115 G C -0.395 174.521 174.900 0.027 0.000 1.215 115 G CA -0.368 44.732 45.100 -0.001 0.000 0.777 115 G HN 0.013 nan 8.290 nan 0.000 0.638 116 D N 0.705 121.137 120.400 0.053 0.000 2.084 116 D HA -0.076 4.563 4.640 -0.001 0.000 0.194 116 D C 2.588 178.971 176.300 0.139 0.000 0.990 116 D CA 1.929 56.007 54.000 0.130 0.000 0.826 116 D CB -0.100 40.848 40.800 0.248 0.000 0.971 116 D HN 0.530 nan 8.370 nan 0.000 0.453 117 Q N 0.615 120.457 119.800 0.070 0.000 2.112 117 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 117 Q C 2.087 178.117 176.000 0.049 0.000 0.987 117 Q CA 1.323 57.133 55.803 0.012 0.000 0.858 117 Q CB -0.257 28.421 28.738 -0.100 0.000 0.905 117 Q HN 0.343 nan 8.270 nan 0.000 0.420 118 E N -0.674 119.558 120.200 0.053 0.000 2.077 118 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 118 E C 1.911 178.609 176.600 0.163 0.000 0.989 118 E CA 1.216 57.662 56.400 0.077 0.000 0.800 118 E CB -0.120 29.625 29.700 0.075 0.000 0.746 118 E HN 0.120 nan 8.360 nan 0.000 0.452 119 V N 0.685 120.706 119.914 0.179 0.000 2.515 119 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 119 V C 2.098 178.361 176.094 0.282 0.000 1.058 119 V CA 1.453 63.896 62.300 0.238 0.000 1.064 119 V CB -0.398 31.513 31.823 0.146 0.000 0.675 119 V HN 0.345 nan 8.190 nan 0.000 0.461 120 M N -0.973 118.781 119.600 0.257 0.000 2.229 120 M HA -0.127 4.352 4.480 -0.001 0.000 0.264 120 M C 2.200 178.702 176.300 0.337 0.000 1.063 120 M CA 1.650 57.139 55.300 0.316 0.000 1.114 120 M CB -0.420 32.421 32.600 0.402 0.000 1.387 120 M HN 0.296 nan 8.290 nan 0.000 0.420 121 L N -1.422 119.953 121.223 0.252 0.000 2.081 121 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 121 L C 2.085 179.093 176.870 0.231 0.000 1.080 121 L CA 1.916 56.887 54.840 0.218 0.000 0.754 121 L CB -0.454 41.585 42.059 -0.032 0.000 0.893 121 L HN 0.473 nan 8.230 nan 0.000 0.433 122 W N -0.922 120.547 121.300 0.282 0.000 2.494 122 W HA -0.018 4.642 4.660 -0.001 0.000 0.286 122 W C 2.046 178.796 176.519 0.385 0.000 1.218 122 W CA 0.159 57.679 57.345 0.291 0.000 1.313 122 W CB 0.230 29.798 29.460 0.180 0.000 1.105 122 W HN -0.024 nan 8.180 nan 0.000 0.561 123 L N -0.696 120.844 121.223 0.529 0.000 2.731 123 L HA 0.407 4.746 4.340 -0.001 0.000 0.240 123 L C 1.036 178.068 176.870 0.270 0.000 1.120 123 L CA -0.495 54.604 54.840 0.431 0.000 0.913 123 L CB -0.496 41.743 42.059 0.299 0.000 1.213 123 L HN -0.231 nan 8.230 nan 0.000 0.515 124 A N -0.047 122.900 122.820 0.213 0.000 2.351 124 A HA 0.066 4.386 4.320 -0.001 0.000 0.257 124 A C -0.294 177.256 177.584 -0.057 0.000 1.087 124 A CA -0.390 51.679 52.037 0.054 0.000 0.798 124 A CB 0.207 19.195 19.000 -0.021 0.000 1.033 124 A HN 0.286 nan 8.150 nan 0.000 0.488 125 W N 1.988 123.064 121.300 -0.373 0.000 2.477 125 W HA 0.034 4.693 4.660 -0.001 0.000 0.339 125 W C -2.528 173.727 176.519 -0.440 0.000 1.195 125 W CA -0.670 56.421 57.345 -0.423 0.000 1.324 125 W CB 0.050 29.250 29.460 -0.434 0.000 1.170 125 W HN 0.394 nan 8.180 nan 0.000 0.570 126 P HA -0.130 nan 4.420 nan 0.000 0.260 126 P C -0.059 177.060 177.300 -0.302 0.000 1.185 126 P CA 0.803 63.537 63.100 -0.611 0.000 0.763 126 P CB -0.393 30.882 31.700 -0.708 0.000 0.776 127 F N 0.690 120.453 119.950 -0.311 0.000 2.678 127 F HA 0.500 5.026 4.527 -0.001 0.000 0.305 127 F C 0.027 175.755 175.800 -0.121 0.000 1.090 127 F CA -0.551 57.276 58.000 -0.289 0.000 1.272 127 F CB 0.297 38.934 39.000 -0.606 0.000 1.060 127 F HN 0.089 nan 8.300 nan 0.000 0.576 128 D N -0.142 120.024 120.400 -0.391 0.000 2.753 128 D HA 0.367 5.006 4.640 -0.001 0.000 0.224 128 D C -2.315 173.836 176.300 -0.249 0.000 1.213 128 D CA -2.030 51.839 54.000 -0.219 0.000 0.833 128 D CB 2.455 43.129 40.800 -0.210 0.000 1.607 128 D HN -0.336 nan 8.370 nan 0.000 0.463 129 P HA -0.073 nan 4.420 nan 0.000 0.222 129 P C 1.124 178.315 177.300 -0.181 0.000 1.147 129 P CA 0.846 63.852 63.100 -0.156 0.000 0.790 129 P CB 0.179 31.824 31.700 -0.092 0.000 0.780 130 T N -1.573 112.880 114.554 -0.168 0.000 3.051 130 T HA -0.014 4.336 4.350 -0.001 0.000 0.269 130 T C 1.124 175.699 174.700 -0.207 0.000 1.127 130 T CA 0.783 62.797 62.100 -0.143 0.000 1.107 130 T CB -0.655 68.146 68.868 -0.112 0.000 0.898 130 T HN 0.024 nan 8.240 nan 0.000 0.517 131 L N 0.418 121.443 121.223 -0.331 0.000 2.728 131 L HA 0.293 4.632 4.340 -0.001 0.000 0.238 131 L C 2.222 178.792 176.870 -0.499 0.000 1.143 131 L CA -0.100 54.477 54.840 -0.439 0.000 0.937 131 L CB 0.027 41.707 42.059 -0.633 0.000 1.225 131 L HN 0.254 nan 8.230 nan 0.000 0.507 132 K N 0.206 120.341 120.400 -0.442 0.000 2.209 132 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 132 K C 1.283 177.523 176.600 -0.600 0.000 1.048 132 K CA 1.564 57.553 56.287 -0.498 0.000 0.940 132 K CB -0.239 31.954 32.500 -0.512 0.000 0.729 132 K HN 0.208 nan 8.250 nan 0.000 0.451 133 F N 2.044 121.721 119.950 -0.454 0.000 2.727 133 F HA 0.166 4.693 4.527 -0.001 0.000 0.302 133 F C 0.132 175.341 175.800 -0.985 0.000 1.097 133 F CA -0.418 57.112 58.000 -0.784 0.000 1.330 133 F CB 0.375 39.058 39.000 -0.528 0.000 1.084 133 F HN -0.057 nan 8.300 nan 0.000 0.578 134 E N 0.967 120.765 120.200 -0.670 0.000 1.802 134 E HA 0.015 4.365 4.350 -0.001 0.000 0.265 134 E C 0.367 176.404 176.600 -0.940 0.000 1.168 134 E CA -0.248 55.560 56.400 -0.988 0.000 1.033 134 E CB -0.160 28.759 29.700 -1.302 0.000 1.095 134 E HN 0.310 nan 8.360 nan 0.000 0.436 135 F N 0.266 120.114 119.950 -0.170 0.000 2.333 135 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 135 F C 1.961 177.904 175.800 0.238 0.000 1.083 135 F CA 0.608 58.712 58.000 0.173 0.000 1.395 135 F CB -0.530 38.647 39.000 0.296 0.000 1.056 135 F HN 0.604 nan 8.300 nan 0.000 0.529 136 W N 1.119 122.627 121.300 0.347 0.000 2.374 136 W HA -0.116 4.544 4.660 -0.001 0.000 0.288 136 W C 1.904 178.558 176.519 0.225 0.000 1.218 136 W CA 0.837 58.365 57.345 0.305 0.000 1.245 136 W CB -1.297 28.258 29.460 0.158 0.000 1.126 136 W HN -0.171 nan 8.180 nan 0.000 0.545 137 R N -0.136 120.046 120.500 -0.531 0.000 2.200 137 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 137 R C 1.724 177.791 176.300 -0.388 0.000 1.127 137 R CA 1.772 57.584 56.100 -0.481 0.000 0.989 137 R CB -0.992 28.784 30.300 -0.874 0.000 0.869 137 R HN 0.366 nan 8.270 nan 0.000 0.459 138 Y N -1.141 118.968 120.300 -0.318 0.000 2.616 138 Y HA -0.057 4.493 4.550 -0.001 0.000 0.296 138 Y C 1.122 176.809 175.900 -0.355 0.000 1.154 138 Y CA 0.594 58.340 58.100 -0.590 0.000 1.325 138 Y CB 0.137 38.047 38.460 -0.917 0.000 1.007 138 Y HN -0.004 nan 8.280 nan 0.000 0.542 139 F N -2.802 117.282 119.950 0.223 0.000 2.658 139 F HA 0.016 4.542 4.527 -0.001 0.000 0.293 139 F C 2.306 177.957 175.800 -0.249 0.000 0.986 139 F CA 0.598 58.605 58.000 0.012 0.000 1.182 139 F CB -0.661 38.404 39.000 0.108 0.000 0.965 139 F HN -0.169 nan 8.300 nan 0.000 0.659 140 T N -1.877 112.775 114.554 0.162 0.000 3.051 140 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 140 T C 1.544 176.274 174.700 0.050 0.000 1.127 140 T CA 1.549 63.725 62.100 0.126 0.000 1.107 140 T CB -1.117 67.929 68.868 0.298 0.000 0.898 140 T HN 0.537 nan 8.240 nan 0.000 0.517 141 H N 1.649 120.829 119.070 0.183 0.000 2.460 141 H HA 0.225 4.780 4.556 -0.001 0.000 0.297 141 H C 2.123 177.541 175.328 0.151 0.000 1.103 141 H CA 1.009 57.138 56.048 0.134 0.000 1.292 141 H CB -0.859 28.964 29.762 0.101 0.000 1.376 141 H HN 0.493 nan 8.280 nan 0.000 0.531 142 A N 1.128 123.850 122.820 -0.163 0.000 2.167 142 A HA 0.121 4.441 4.320 -0.001 0.000 0.214 142 A C 2.074 179.583 177.584 -0.124 0.000 1.151 142 A CA 0.691 52.712 52.037 -0.028 0.000 0.735 142 A CB -0.460 18.513 19.000 -0.045 0.000 0.802 142 A HN 0.486 nan 8.150 nan 0.000 0.467 143 L N -1.021 120.134 121.223 -0.114 0.000 2.558 143 L HA 0.187 4.526 4.340 -0.001 0.000 0.225 143 L C 0.560 177.324 176.870 -0.177 0.000 1.128 143 L CA 0.046 54.814 54.840 -0.120 0.000 0.868 143 L CB -0.223 41.800 42.059 -0.060 0.000 1.006 143 L HN 0.374 nan 8.230 nan 0.000 0.454 144 M N -0.750 118.683 119.600 -0.278 0.000 2.209 144 M HA 0.313 4.792 4.480 -0.001 0.000 0.355 144 M C -0.971 174.883 176.300 -0.743 0.000 1.171 144 M CA -0.165 54.929 55.300 -0.344 0.000 1.069 144 M CB 1.462 33.927 32.600 -0.225 0.000 1.622 144 M HN -0.013 nan 8.290 nan 0.000 0.459 145 H N 0.894 119.767 119.070 -0.328 0.000 2.768 145 H HA 0.380 4.936 4.556 -0.001 0.000 0.371 145 H C -0.772 174.492 175.328 -0.106 0.000 1.151 145 H CA -0.493 55.401 56.048 -0.257 0.000 1.165 145 H CB 1.518 31.099 29.762 -0.301 0.000 1.722 145 H HN 0.595 nan 8.280 nan 0.000 0.543 146 F N 0.026 120.435 119.950 0.765 0.000 2.678 146 F HA 0.236 4.763 4.527 -0.001 0.000 0.305 146 F C 0.442 176.464 175.800 0.370 0.000 1.090 146 F CA -0.027 58.232 58.000 0.432 0.000 1.272 146 F CB 0.784 39.942 39.000 0.263 0.000 1.060 146 F HN 0.436 nan 8.300 nan 0.000 0.576 147 S N -1.092 114.958 115.700 0.584 0.000 2.611 147 S HA 0.302 4.771 4.470 -0.001 0.000 0.268 147 S C 0.131 174.922 174.600 0.319 0.000 1.156 147 S CA -0.823 57.625 58.200 0.414 0.000 0.817 147 S CB 1.062 64.423 63.200 0.268 0.000 1.122 147 S HN -0.022 nan 8.310 nan 0.000 0.466 148 L N 1.261 122.620 121.223 0.227 0.000 2.012 148 L HA 0.066 4.405 4.340 -0.001 0.000 0.210 148 L C 2.373 179.132 176.870 -0.185 0.000 1.073 148 L CA 2.122 56.967 54.840 0.008 0.000 0.748 148 L CB -1.108 40.975 42.059 0.040 0.000 0.891 148 L HN 0.875 nan 8.230 nan 0.000 0.431 149 M N -1.684 117.828 119.600 -0.146 0.000 2.117 149 M HA -0.223 4.257 4.480 -0.001 0.000 0.262 149 M C 2.342 178.478 176.300 -0.273 0.000 1.065 149 M CA 1.835 56.898 55.300 -0.395 0.000 1.114 149 M CB -0.802 31.681 32.600 -0.195 0.000 1.361 149 M HN 0.502 nan 8.290 nan 0.000 0.408 150 H N 0.274 119.280 119.070 -0.105 0.000 2.265 150 H HA -0.226 4.329 4.556 -0.001 0.000 0.295 150 H C 2.212 177.448 175.328 -0.152 0.000 1.084 150 H CA 2.013 58.076 56.048 0.026 0.000 1.261 150 H CB 0.061 29.948 29.762 0.210 0.000 1.360 150 H HN 0.340 nan 8.280 nan 0.000 0.487 151 I N 0.468 120.759 120.570 -0.465 0.000 2.202 151 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 151 I C 2.321 178.091 176.117 -0.579 0.000 1.091 151 I CA 0.841 61.562 61.300 -0.965 0.000 1.368 151 I CB -0.105 37.171 38.000 -1.207 0.000 1.058 151 I HN 0.320 nan 8.210 nan 0.000 0.410 152 L N -0.019 120.931 121.223 -0.456 0.000 1.990 152 L HA -0.279 4.061 4.340 -0.001 0.000 0.213 152 L C 2.578 179.397 176.870 -0.084 0.000 1.072 152 L CA 1.675 56.325 54.840 -0.317 0.000 0.755 152 L CB -0.739 41.074 42.059 -0.409 0.000 0.889 152 L HN 0.223 nan 8.230 nan 0.000 0.432 153 F N 0.026 120.001 119.950 0.043 0.000 2.186 153 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 153 F C 2.496 178.404 175.800 0.180 0.000 1.090 153 F CA 0.701 58.793 58.000 0.153 0.000 1.307 153 F CB -1.189 38.122 39.000 0.518 0.000 1.019 153 F HN 0.151 nan 8.300 nan 0.000 0.489 154 N N 0.566 119.440 118.700 0.290 0.000 2.043 154 N HA -0.144 4.595 4.740 -0.001 0.000 0.193 154 N C 2.111 177.753 175.510 0.219 0.000 1.037 154 N CA 1.135 54.318 53.050 0.220 0.000 0.851 154 N CB -0.699 37.821 38.487 0.055 0.000 1.027 154 N HN 0.239 nan 8.380 nan 0.000 0.422 155 L N 0.541 121.799 121.223 0.058 0.000 2.141 155 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 155 L C 2.214 179.253 176.870 0.282 0.000 1.094 155 L CA 0.504 55.419 54.840 0.125 0.000 0.763 155 L CB -0.364 41.645 42.059 -0.084 0.000 0.908 155 L HN 0.155 nan 8.230 nan 0.000 0.437 156 L N -1.482 119.859 121.223 0.196 0.000 1.994 156 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 156 L C 2.470 179.431 176.870 0.152 0.000 1.071 156 L CA 1.845 56.792 54.840 0.180 0.000 0.745 156 L CB -0.548 41.490 42.059 -0.034 0.000 0.892 156 L HN 0.292 nan 8.230 nan 0.000 0.431 157 W N -0.572 120.781 121.300 0.088 0.000 2.335 157 W HA -0.274 4.385 4.660 -0.001 0.000 0.311 157 W C 2.580 179.212 176.519 0.189 0.000 1.213 157 W CA 0.999 58.370 57.345 0.043 0.000 1.274 157 W CB -0.539 28.854 29.460 -0.112 0.000 1.148 157 W HN 0.346 nan 8.180 nan 0.000 0.498 158 W N 0.108 121.602 121.300 0.324 0.000 2.335 158 W HA -0.279 4.381 4.660 0.000 0.000 0.311 158 W C 1.991 178.682 176.519 0.288 0.000 1.213 158 W CA 1.783 59.276 57.345 0.248 0.000 1.274 158 W CB -1.396 28.170 29.460 0.175 0.000 1.148 158 W HN 0.111 nan 8.180 nan 0.000 0.498 159 W N 1.020 122.429 121.300 0.181 0.000 2.318 159 W HA -0.306 4.354 4.660 -0.001 0.000 0.313 159 W C 2.582 179.080 176.519 -0.036 0.000 1.221 159 W CA 2.656 60.035 57.345 0.057 0.000 1.266 159 W CB -1.652 27.888 29.460 0.134 0.000 1.150 159 W HN 0.128 nan 8.180 nan 0.000 0.496 160 Y N -0.030 120.206 120.300 -0.105 0.000 2.153 160 Y HA -0.137 4.412 4.550 -0.001 0.000 0.289 160 Y C 2.517 178.315 175.900 -0.170 0.000 1.127 160 Y CA 2.748 60.679 58.100 -0.282 0.000 1.131 160 Y CB -0.769 37.535 38.460 -0.260 0.000 0.995 160 Y HN -0.126 nan 8.280 nan 0.000 0.505 161 L N -0.887 120.350 121.223 0.023 0.000 2.044 161 L HA -0.042 4.297 4.340 -0.001 0.000 0.205 161 L C 2.695 179.421 176.870 -0.240 0.000 1.075 161 L CA 1.144 55.955 54.840 -0.048 0.000 0.747 161 L CB -1.228 40.937 42.059 0.176 0.000 0.903 161 L HN 0.367 nan 8.230 nan 0.000 0.435 162 G N -0.049 108.497 108.800 -0.422 0.000 2.421 162 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 162 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 162 G C 1.610 176.208 174.900 -0.504 0.000 1.171 162 G CA 0.766 45.414 45.100 -0.753 0.000 0.775 162 G HN 0.472 nan 8.290 nan 0.000 0.543 163 G N 1.136 109.694 108.800 -0.403 0.000 2.469 163 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.219 163 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.219 163 G C 2.040 176.785 174.900 -0.259 0.000 1.150 163 G CA 1.666 46.618 45.100 -0.248 0.000 0.763 163 G HN 0.683 nan 8.290 nan 0.000 0.561 164 A N 0.006 122.620 122.820 -0.343 0.000 1.873 164 A HA 0.109 4.428 4.320 -0.001 0.000 0.215 164 A C 2.625 180.105 177.584 -0.174 0.000 1.186 164 A CA 1.796 53.653 52.037 -0.300 0.000 0.616 164 A CB -0.656 18.101 19.000 -0.406 0.000 0.823 164 A HN 0.259 nan 8.150 nan 0.000 0.442 165 V N 0.036 119.854 119.914 -0.160 0.000 2.287 165 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 165 V C 2.545 178.587 176.094 -0.088 0.000 1.053 165 V CA 2.449 64.693 62.300 -0.094 0.000 1.027 165 V CB -0.764 30.982 31.823 -0.129 0.000 0.646 165 V HN 0.774 nan 8.190 nan 0.000 0.447 166 E N 0.078 120.208 120.200 -0.118 0.000 2.085 166 E HA -0.288 4.062 4.350 -0.001 0.000 0.194 166 E C 2.359 178.929 176.600 -0.050 0.000 0.994 166 E CA 1.677 58.034 56.400 -0.072 0.000 0.801 166 E CB -0.130 29.531 29.700 -0.065 0.000 0.743 166 E HN 0.532 nan 8.360 nan 0.000 0.453 167 K N -0.151 120.208 120.400 -0.069 0.000 2.057 167 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 167 K C 2.082 178.660 176.600 -0.037 0.000 1.050 167 K CA 1.000 57.255 56.287 -0.054 0.000 0.935 167 K CB 0.150 32.604 32.500 -0.077 0.000 0.715 167 K HN -0.003 nan 8.250 nan 0.000 0.439 168 R N 0.108 120.586 120.500 -0.037 0.000 2.140 168 R HA 0.101 4.440 4.340 -0.001 0.000 0.213 168 R C 2.039 178.342 176.300 0.005 0.000 1.059 168 R CA 0.730 56.823 56.100 -0.012 0.000 1.000 168 R CB -0.069 30.230 30.300 -0.003 0.000 0.910 168 R HN 0.282 nan 8.270 nan 0.000 0.455 169 L N -1.120 120.106 121.223 0.005 0.000 2.781 169 L HA 0.362 4.702 4.340 -0.001 0.000 0.245 169 L C 0.480 177.353 176.870 0.005 0.000 1.118 169 L CA 0.158 55.010 54.840 0.019 0.000 0.918 169 L CB 0.491 42.578 42.059 0.047 0.000 1.246 169 L HN 0.240 nan 8.230 nan 0.000 0.526 170 G N -0.138 108.658 108.800 -0.007 0.000 2.629 170 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 170 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 170 G C 0.267 175.164 174.900 -0.005 0.000 1.232 170 G CA -0.249 44.849 45.100 -0.003 0.000 0.803 170 G HN -0.067 nan 8.290 nan 0.000 0.638 171 S N 0.327 116.032 115.700 0.008 0.000 2.359 171 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 171 S C 2.758 177.372 174.600 0.023 0.000 1.035 171 S CA 2.532 60.745 58.200 0.022 0.000 1.018 171 S CB -0.648 62.575 63.200 0.037 0.000 0.876 171 S HN 1.838 nan 8.310 nan 0.000 0.448 172 G N 2.001 110.812 108.800 0.018 0.000 2.440 172 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 172 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 172 G C 1.396 176.303 174.900 0.010 0.000 1.154 172 G CA 1.537 46.648 45.100 0.018 0.000 0.767 172 G HN 0.481 nan 8.290 nan 0.000 0.552 173 K N 0.101 120.499 120.400 -0.004 0.000 2.057 173 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 173 K C 2.281 178.847 176.600 -0.057 0.000 1.049 173 K CA 1.056 57.325 56.287 -0.030 0.000 0.931 173 K CB -0.656 31.822 32.500 -0.036 0.000 0.714 173 K HN 0.230 nan 8.250 nan 0.000 0.440 174 L N 0.938 122.135 121.223 -0.043 0.000 2.046 174 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 174 L C 1.995 178.907 176.870 0.069 0.000 1.077 174 L CA 1.593 56.415 54.840 -0.029 0.000 0.747 174 L CB -0.469 41.562 42.059 -0.046 0.000 0.896 174 L HN 0.322 nan 8.230 nan 0.000 0.432 175 I N -1.577 119.038 120.570 0.075 0.000 2.151 175 I HA -0.334 3.835 4.170 -0.001 0.000 0.243 175 I C 2.301 178.464 176.117 0.077 0.000 1.080 175 I CA 1.497 62.851 61.300 0.090 0.000 1.339 175 I CB -0.420 37.614 38.000 0.055 0.000 1.039 175 I HN 0.105 nan 8.210 nan 0.000 0.409 176 V N 0.934 120.877 119.914 0.047 0.000 2.379 176 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 176 V C 2.288 178.424 176.094 0.070 0.000 1.044 176 V CA 1.565 63.896 62.300 0.052 0.000 1.036 176 V CB -0.318 31.525 31.823 0.034 0.000 0.664 176 V HN 0.313 nan 8.190 nan 0.000 0.453 177 I N 0.267 120.853 120.570 0.026 0.000 2.194 177 I HA -0.283 3.886 4.170 -0.001 0.000 0.246 177 I C 2.527 178.729 176.117 0.142 0.000 1.093 177 I CA 2.012 63.331 61.300 0.032 0.000 1.355 177 I CB -0.693 37.246 38.000 -0.102 0.000 1.046 177 I HN 0.334 nan 8.210 nan 0.000 0.413 178 T N 1.248 115.911 114.554 0.183 0.000 2.737 178 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 178 T C 1.958 176.805 174.700 0.244 0.000 1.038 178 T CA 1.193 63.444 62.100 0.252 0.000 1.144 178 T CB -0.315 68.730 68.868 0.295 0.000 0.866 178 T HN 0.239 nan 8.240 nan 0.000 0.434 179 L N 0.172 121.521 121.223 0.209 0.000 2.046 179 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 179 L C 2.474 179.573 176.870 0.382 0.000 1.077 179 L CA 1.219 56.231 54.840 0.286 0.000 0.747 179 L CB -0.561 41.573 42.059 0.125 0.000 0.896 179 L HN 0.269 nan 8.230 nan 0.000 0.432 180 I N -0.418 120.311 120.570 0.265 0.000 2.233 180 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 180 I C 2.819 179.095 176.117 0.265 0.000 1.093 180 I CA 1.512 62.960 61.300 0.247 0.000 1.380 180 I CB -0.262 37.847 38.000 0.182 0.000 1.067 180 I HN 0.330 nan 8.210 nan 0.000 0.413 181 S N 1.458 117.313 115.700 0.258 0.000 2.368 181 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 181 S C 2.257 177.052 174.600 0.325 0.000 1.030 181 S CA 0.909 59.273 58.200 0.273 0.000 0.999 181 S CB -0.717 62.641 63.200 0.264 0.000 0.844 181 S HN 0.402 nan 8.310 nan 0.000 0.459 182 A N 2.151 125.184 122.820 0.354 0.000 1.883 182 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 182 A C 2.277 180.164 177.584 0.505 0.000 1.186 182 A CA 1.739 54.027 52.037 0.417 0.000 0.624 182 A CB -1.032 18.179 19.000 0.352 0.000 0.822 182 A HN 0.520 nan 8.150 nan 0.000 0.444 183 L N -0.559 120.899 121.223 0.393 0.000 1.994 183 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 183 L C 2.205 179.310 176.870 0.392 0.000 1.071 183 L CA 1.671 56.687 54.840 0.295 0.000 0.745 183 L CB -0.490 41.651 42.059 0.137 0.000 0.892 183 L HN 0.290 nan 8.230 nan 0.000 0.431 184 L N -0.502 120.914 121.223 0.321 0.000 2.056 184 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 184 L C 2.772 179.816 176.870 0.291 0.000 1.078 184 L CA 1.933 56.965 54.840 0.319 0.000 0.749 184 L CB -1.516 40.696 42.059 0.254 0.000 0.901 184 L HN 0.602 nan 8.230 nan 0.000 0.433 185 S N -0.621 115.230 115.700 0.253 0.000 2.383 185 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 185 S C 2.101 176.676 174.600 -0.041 0.000 1.026 185 S CA 0.969 59.256 58.200 0.145 0.000 0.981 185 S CB -0.985 62.347 63.200 0.220 0.000 0.818 185 S HN 0.386 nan 8.310 nan 0.000 0.472 186 G N 0.810 109.638 108.800 0.047 0.000 2.421 186 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 186 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 186 G C 1.283 175.723 174.900 -0.766 0.000 1.171 186 G CA 0.980 45.865 45.100 -0.359 0.000 0.775 186 G HN 0.636 nan 8.290 nan 0.000 0.543 187 Y N 1.481 121.511 120.300 -0.449 0.000 2.097 187 Y HA -0.179 4.371 4.550 -0.001 0.000 0.282 187 Y C 2.695 178.386 175.900 -0.349 0.000 1.152 187 Y CA 1.937 59.808 58.100 -0.382 0.000 1.136 187 Y CB -0.693 37.812 38.460 0.075 0.000 0.975 187 Y HN 0.030 nan 8.280 nan 0.000 0.498 188 V N 0.955 120.483 119.914 -0.643 0.000 2.295 188 V HA -0.325 3.794 4.120 -0.001 0.000 0.246 188 V C 2.489 178.352 176.094 -0.386 0.000 1.049 188 V CA 2.243 64.199 62.300 -0.574 0.000 1.024 188 V CB -1.001 30.712 31.823 -0.184 0.000 0.648 188 V HN 0.490 nan 8.190 nan 0.000 0.447 189 Q N 0.011 119.508 119.800 -0.505 0.000 2.061 189 Q HA -0.259 4.081 4.340 -0.001 0.000 0.204 189 Q C 2.340 177.979 176.000 -0.601 0.000 0.984 189 Q CA 2.167 57.590 55.803 -0.632 0.000 0.846 189 Q CB -0.522 27.510 28.738 -1.177 0.000 0.902 189 Q HN 0.598 nan 8.270 nan 0.000 0.421 190 Q N 0.262 119.618 119.800 -0.740 0.000 2.084 190 Q HA -0.224 4.116 4.340 -0.001 0.000 0.202 190 Q C 1.922 177.693 176.000 -0.380 0.000 0.978 190 Q CA 2.118 57.610 55.803 -0.519 0.000 0.844 190 Q CB -0.257 27.932 28.738 -0.914 0.000 0.898 190 Q HN 0.294 nan 8.270 nan 0.000 0.426 191 K N -0.041 120.062 120.400 -0.496 0.000 2.074 191 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 191 K C 1.738 178.016 176.600 -0.538 0.000 1.048 191 K CA 1.838 57.790 56.287 -0.559 0.000 0.926 191 K CB -0.624 31.355 32.500 -0.869 0.000 0.713 191 K HN 0.237 nan 8.250 nan 0.000 0.444 192 F N -0.786 119.003 119.950 -0.268 0.000 2.656 192 F HA 0.201 4.728 4.527 -0.001 0.000 0.291 192 F C 1.436 177.138 175.800 -0.164 0.000 1.122 192 F CA 0.469 58.349 58.000 -0.199 0.000 1.427 192 F CB 0.537 39.410 39.000 -0.211 0.000 1.125 192 F HN -0.050 nan 8.300 nan 0.000 0.583 193 S N -1.244 114.441 115.700 -0.025 0.000 2.787 193 S HA 0.512 4.982 4.470 -0.001 0.000 0.255 193 S C 0.592 175.204 174.600 0.019 0.000 1.051 193 S CA 0.079 58.268 58.200 -0.018 0.000 1.124 193 S CB 0.757 63.922 63.200 -0.058 0.000 1.104 193 S HN 0.471 nan 8.310 nan 0.000 0.623 194 G N 3.030 111.821 108.800 -0.015 0.000 2.710 194 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.668 194 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.668 194 G C -2.766 172.180 174.900 0.077 0.000 1.320 194 G CA -0.321 44.798 45.100 0.032 0.000 0.860 194 G HN 0.044 nan 8.290 nan 0.000 0.538 195 P HA 0.121 nan 4.420 nan 0.000 0.251 195 P C 0.074 177.074 177.300 -0.500 0.000 1.223 195 P CA 0.612 63.558 63.100 -0.257 0.000 0.796 195 P CB 0.088 31.565 31.700 -0.373 0.000 1.068 196 W N 2.554 123.890 121.300 0.061 0.000 2.226 196 W HA 0.392 5.052 4.660 -0.001 0.000 0.379 196 W C -0.037 176.537 176.519 0.093 0.000 0.923 196 W CA -0.667 56.667 57.345 -0.017 0.000 1.524 196 W CB -0.418 29.012 29.460 -0.049 0.000 1.552 196 W HN -0.101 nan 8.180 nan 0.000 0.337 197 F N 0.485 120.578 119.950 0.239 0.000 2.773 197 F HA 0.959 5.486 4.527 -0.001 0.000 0.314 197 F C -0.181 175.887 175.800 0.446 0.000 1.160 197 F CA -1.869 56.271 58.000 0.232 0.000 0.920 197 F CB 0.910 39.959 39.000 0.083 0.000 1.323 197 F HN 0.177 nan 8.300 nan 0.000 0.457 198 G N -0.946 108.378 108.800 0.874 0.000 2.523 198 G HA2 0.758 4.718 3.960 -0.001 0.000 0.291 198 G HA3 0.758 4.718 3.960 -0.001 0.000 0.291 198 G C -0.948 174.299 174.900 0.579 0.000 1.450 198 G CA -0.318 45.175 45.100 0.655 0.000 0.790 198 G HN 2.275 nan 8.290 nan 0.000 0.496 199 G N -1.399 107.494 108.800 0.154 0.000 2.435 199 G HA2 0.385 4.345 3.960 -0.001 0.000 0.603 199 G HA3 0.385 4.345 3.960 -0.001 0.000 0.603 199 G C -0.108 174.847 174.900 0.092 0.000 1.496 199 G CA 0.087 45.149 45.100 -0.064 0.000 0.896 199 G HN 1.662 nan 8.290 nan 0.000 0.657 200 L N 2.274 123.559 121.223 0.102 0.000 2.599 200 L HA 0.218 4.558 4.340 -0.001 0.000 0.230 200 L C 2.638 179.649 176.870 0.235 0.000 1.141 200 L CA 2.159 57.103 54.840 0.173 0.000 0.877 200 L CB -0.277 41.869 42.059 0.144 0.000 1.009 200 L HN 1.036 nan 8.230 nan 0.000 0.447 201 S N -2.138 113.734 115.700 0.287 0.000 2.423 201 S HA -0.064 4.406 4.470 -0.001 0.000 0.231 201 S C 2.089 176.869 174.600 0.299 0.000 1.014 201 S CA 0.691 59.023 58.200 0.219 0.000 0.965 201 S CB -1.024 62.338 63.200 0.270 0.000 0.785 201 S HN 0.428 nan 8.310 nan 0.000 0.495 202 G N 1.636 110.678 108.800 0.404 0.000 2.440 202 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.218 202 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.218 202 G C 1.425 176.533 174.900 0.347 0.000 1.154 202 G CA 1.104 46.452 45.100 0.414 0.000 0.767 202 G HN 0.493 nan 8.290 nan 0.000 0.552 203 V N 0.404 120.500 119.914 0.304 0.000 2.358 203 V HA -0.149 3.970 4.120 -0.001 0.000 0.246 203 V C 3.003 179.268 176.094 0.286 0.000 1.047 203 V CA 1.340 63.820 62.300 0.300 0.000 1.035 203 V CB -0.373 31.631 31.823 0.302 0.000 0.658 203 V HN 0.239 nan 8.190 nan 0.000 0.452 204 V N -0.904 119.141 119.914 0.219 0.000 2.287 204 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 204 V C 2.262 178.357 176.094 0.002 0.000 1.053 204 V CA 2.201 64.557 62.300 0.094 0.000 1.027 204 V CB -0.763 31.023 31.823 -0.061 0.000 0.646 204 V HN 0.515 nan 8.190 nan 0.000 0.447 205 Y N 0.561 120.925 120.300 0.106 0.000 2.224 205 Y HA -0.149 4.400 4.550 -0.001 0.000 0.289 205 Y C 2.504 178.474 175.900 0.117 0.000 1.146 205 Y CA 1.102 59.244 58.100 0.070 0.000 1.182 205 Y CB -1.142 37.369 38.460 0.084 0.000 0.983 205 Y HN 0.193 nan 8.280 nan 0.000 0.524 206 A N 0.134 123.140 122.820 0.310 0.000 1.883 206 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 206 A C 2.290 180.036 177.584 0.270 0.000 1.186 206 A CA 1.800 54.002 52.037 0.274 0.000 0.624 206 A CB -1.153 18.002 19.000 0.258 0.000 0.822 206 A HN 0.482 nan 8.150 nan 0.000 0.444 207 L N -1.391 119.970 121.223 0.230 0.000 2.083 207 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 207 L C 2.873 179.882 176.870 0.232 0.000 1.083 207 L CA 1.350 56.318 54.840 0.214 0.000 0.752 207 L CB -0.427 41.730 42.059 0.163 0.000 0.899 207 L HN 0.450 nan 8.230 nan 0.000 0.433 208 M N -0.735 118.965 119.600 0.167 0.000 2.067 208 M HA -0.143 4.337 4.480 -0.001 0.000 0.260 208 M C 2.349 178.792 176.300 0.238 0.000 1.069 208 M CA 2.081 57.464 55.300 0.137 0.000 1.117 208 M CB -0.926 31.681 32.600 0.012 0.000 1.334 208 M HN 0.334 nan 8.290 nan 0.000 0.407 209 G N -1.097 107.856 108.800 0.256 0.000 2.442 209 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 209 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 209 G C 1.346 176.456 174.900 0.350 0.000 1.141 209 G CA 0.817 46.106 45.100 0.315 0.000 0.763 209 G HN 0.438 nan 8.290 nan 0.000 0.554 210 Y N 1.013 121.440 120.300 0.212 0.000 2.109 210 Y HA -0.103 4.446 4.550 -0.002 0.000 0.285 210 Y C 2.914 178.906 175.900 0.154 0.000 1.131 210 Y CA 1.756 59.957 58.100 0.168 0.000 1.121 210 Y CB -0.355 38.185 38.460 0.134 0.000 0.987 210 Y HN 0.023 nan 8.280 nan 0.000 0.495 211 V N -0.420 119.688 119.914 0.324 0.000 2.392 211 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 211 V C 2.008 178.197 176.094 0.159 0.000 1.059 211 V CA 2.051 64.481 62.300 0.216 0.000 1.051 211 V CB -1.037 30.921 31.823 0.226 0.000 0.658 211 V HN 0.735 nan 8.190 nan 0.000 0.455 212 W N 0.464 121.797 121.300 0.054 0.000 2.380 212 W HA -0.166 4.494 4.660 -0.001 0.000 0.317 212 W C 2.150 178.674 176.519 0.009 0.000 1.196 212 W CA 1.684 59.061 57.345 0.053 0.000 1.307 212 W CB -0.597 28.901 29.460 0.062 0.000 1.157 212 W HN 0.201 nan 8.180 nan 0.000 0.483 213 L N 1.756 122.850 121.223 -0.215 0.000 2.131 213 L HA -0.080 4.259 4.340 -0.001 0.000 0.210 213 L C 2.538 179.142 176.870 -0.444 0.000 1.092 213 L CA 2.338 56.834 54.840 -0.574 0.000 0.759 213 L CB -1.091 40.862 42.059 -0.176 0.000 0.903 213 L HN 0.068 nan 8.230 nan 0.000 0.435 214 R N -0.433 119.839 120.500 -0.381 0.000 2.115 214 R HA 0.004 4.343 4.340 -0.001 0.000 0.226 214 R C 2.105 178.266 176.300 -0.231 0.000 1.100 214 R CA 1.471 57.350 56.100 -0.368 0.000 0.980 214 R CB -1.020 28.933 30.300 -0.578 0.000 0.875 214 R HN 0.383 nan 8.270 nan 0.000 0.445 215 G N -0.518 108.174 108.800 -0.180 0.000 2.430 215 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 215 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 215 G C 1.301 176.093 174.900 -0.181 0.000 1.146 215 G CA 0.515 45.567 45.100 -0.080 0.000 0.793 215 G HN 0.412 nan 8.290 nan 0.000 0.537 216 E N -0.314 119.676 120.200 -0.349 0.000 2.481 216 E HA 0.174 4.524 4.350 -0.001 0.000 0.195 216 E C 2.215 178.640 176.600 -0.293 0.000 1.047 216 E CA 0.326 56.492 56.400 -0.391 0.000 0.867 216 E CB 0.048 29.288 29.700 -0.766 0.000 0.858 216 E HN 0.365 nan 8.360 nan 0.000 0.513 217 R N -1.137 119.208 120.500 -0.257 0.000 2.556 217 R HA 0.141 4.480 4.340 -0.001 0.000 0.276 217 R C -0.439 175.765 176.300 -0.161 0.000 0.931 217 R CA 0.477 56.458 56.100 -0.199 0.000 1.061 217 R CB 0.895 31.071 30.300 -0.207 0.000 1.432 217 R HN -0.076 nan 8.270 nan 0.000 0.547 218 D N -0.129 120.180 120.400 -0.153 0.000 3.118 218 D HA 0.169 4.808 4.640 -0.001 0.000 0.286 218 D C -2.257 173.988 176.300 -0.092 0.000 1.255 218 D CA -1.703 52.228 54.000 -0.116 0.000 0.748 218 D CB 1.189 41.920 40.800 -0.114 0.000 1.332 218 D HN -0.178 nan 8.370 nan 0.000 0.575 219 P HA -0.133 nan 4.420 nan 0.000 0.218 219 P C 1.513 178.777 177.300 -0.060 0.000 1.148 219 P CA 1.631 64.678 63.100 -0.087 0.000 0.822 219 P CB 0.204 31.839 31.700 -0.108 0.000 0.784 220 Q N 0.083 119.850 119.800 -0.055 0.000 2.500 220 Q HA -0.107 4.233 4.340 -0.001 0.000 0.213 220 Q C 2.087 178.074 176.000 -0.021 0.000 0.974 220 Q CA 1.693 57.474 55.803 -0.038 0.000 0.918 220 Q CB -1.769 26.946 28.738 -0.039 0.000 0.980 220 Q HN 0.479 nan 8.270 nan 0.000 0.505 221 S N -1.577 114.112 115.700 -0.019 0.000 2.419 221 S HA 0.240 4.709 4.470 -0.001 0.000 0.233 221 S C 1.977 176.591 174.600 0.023 0.000 1.016 221 S CA 1.107 59.308 58.200 0.002 0.000 0.974 221 S CB -0.344 62.857 63.200 0.001 0.000 0.786 221 S HN 1.932 nan 8.310 nan 0.000 0.492 222 G N 0.775 109.594 108.800 0.031 0.000 2.137 222 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.237 222 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.237 222 G C -0.234 174.732 174.900 0.110 0.000 1.002 222 G CA 0.276 45.411 45.100 0.060 0.000 0.702 222 G HN 0.682 nan 8.290 nan 0.000 0.515 223 I N -0.055 120.597 120.570 0.136 0.000 2.769 223 I HA 0.809 4.979 4.170 -0.001 0.000 0.298 223 I C -0.347 175.931 176.117 0.268 0.000 1.128 223 I CA -1.650 59.741 61.300 0.152 0.000 1.031 223 I CB 2.064 40.113 38.000 0.082 0.000 1.235 223 I HN 0.428 nan 8.210 nan 0.000 0.423 224 Y N 4.524 124.834 120.300 0.016 0.000 2.741 224 Y HA 0.532 5.080 4.550 -0.002 0.000 0.339 224 Y C -2.269 173.698 175.900 0.111 0.000 1.226 224 Y CA -1.289 56.835 58.100 0.039 0.000 1.072 224 Y CB 0.904 39.376 38.460 0.019 0.000 1.331 224 Y HN 0.372 nan 8.280 nan 0.000 0.453 225 L N 3.500 124.834 121.223 0.185 0.000 2.255 225 L HA 0.378 4.717 4.340 -0.001 0.000 0.289 225 L C 0.199 177.214 176.870 0.242 0.000 1.046 225 L CA -0.151 54.800 54.840 0.185 0.000 0.816 225 L CB 1.086 43.347 42.059 0.337 0.000 1.197 225 L HN 0.795 nan 8.230 nan 0.000 0.427 226 Q N 3.251 123.106 119.800 0.093 0.000 2.386 226 Q HA -0.022 4.318 4.340 -0.001 0.000 0.282 226 Q C 1.059 177.186 176.000 0.211 0.000 1.050 226 Q CA 0.319 56.251 55.803 0.215 0.000 0.918 226 Q CB 0.791 29.607 28.738 0.130 0.000 1.266 226 Q HN 0.684 nan 8.270 nan 0.000 0.423 227 R N 2.138 122.759 120.500 0.202 0.000 2.133 227 R HA -0.256 4.083 4.340 -0.001 0.000 0.245 227 R C 1.966 178.312 176.300 0.076 0.000 1.137 227 R CA 1.945 58.126 56.100 0.135 0.000 0.947 227 R CB -0.785 29.577 30.300 0.104 0.000 0.865 227 R HN 0.950 nan 8.270 nan 0.000 0.437 228 G N 0.661 109.510 108.800 0.081 0.000 2.446 228 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 228 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 228 G C 1.409 176.362 174.900 0.087 0.000 1.168 228 G CA 0.734 45.870 45.100 0.060 0.000 0.771 228 G HN 0.196 nan 8.290 nan 0.000 0.551 229 L N 0.288 121.623 121.223 0.188 0.000 2.201 229 L HA 0.039 4.378 4.340 -0.001 0.000 0.212 229 L C 2.825 179.833 176.870 0.230 0.000 1.105 229 L CA 0.233 55.242 54.840 0.281 0.000 0.775 229 L CB -0.356 41.816 42.059 0.188 0.000 0.913 229 L HN 0.221 nan 8.230 nan 0.000 0.440 230 I N -0.134 120.513 120.570 0.129 0.000 2.151 230 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 230 I C 2.509 178.598 176.117 -0.045 0.000 1.080 230 I CA 1.368 62.691 61.300 0.038 0.000 1.339 230 I CB -0.331 37.688 38.000 0.032 0.000 1.039 230 I HN 0.213 nan 8.210 nan 0.000 0.409 231 I N 0.650 121.133 120.570 -0.145 0.000 2.163 231 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 231 I C 2.586 178.560 176.117 -0.239 0.000 1.085 231 I CA 2.094 63.214 61.300 -0.300 0.000 1.347 231 I CB -1.214 36.442 38.000 -0.573 0.000 1.044 231 I HN 0.144 nan 8.210 nan 0.000 0.408 232 F N 1.002 121.046 119.950 0.157 0.000 2.234 232 F HA -0.087 4.439 4.527 -0.002 0.000 0.299 232 F C 2.609 178.618 175.800 0.348 0.000 1.087 232 F CA 0.906 59.066 58.000 0.267 0.000 1.340 232 F CB -0.734 38.410 39.000 0.239 0.000 1.031 232 F HN 0.008 nan 8.300 nan 0.000 0.500 233 A N 0.703 123.729 122.820 0.344 0.000 1.877 233 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 233 A C 2.228 179.882 177.584 0.116 0.000 1.186 233 A CA 1.424 53.485 52.037 0.039 0.000 0.620 233 A CB -1.113 17.849 19.000 -0.063 0.000 0.822 233 A HN 0.384 nan 8.150 nan 0.000 0.443 234 L N -0.560 120.694 121.223 0.052 0.000 2.012 234 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 234 L C 2.550 179.488 176.870 0.113 0.000 1.073 234 L CA 1.521 56.372 54.840 0.018 0.000 0.748 234 L CB -0.476 41.545 42.059 -0.063 0.000 0.891 234 L HN 0.425 nan 8.230 nan 0.000 0.431 235 I N -1.698 118.977 120.570 0.176 0.000 2.226 235 I HA -0.367 3.802 4.170 -0.001 0.000 0.245 235 I C 2.447 178.732 176.117 0.280 0.000 1.100 235 I CA 1.530 62.956 61.300 0.211 0.000 1.374 235 I CB -0.429 37.738 38.000 0.278 0.000 1.057 235 I HN 0.492 nan 8.210 nan 0.000 0.413 236 W N 1.545 122.955 121.300 0.184 0.000 2.335 236 W HA -0.238 4.422 4.660 0.000 0.000 0.311 236 W C 2.473 179.195 176.519 0.337 0.000 1.213 236 W CA 1.559 59.070 57.345 0.276 0.000 1.274 236 W CB -0.157 29.383 29.460 0.134 0.000 1.148 236 W HN 0.118 nan 8.180 nan 0.000 0.498 237 I N -0.365 120.461 120.570 0.427 0.000 2.179 237 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 237 I C 2.229 178.419 176.117 0.121 0.000 1.088 237 I CA 1.095 62.510 61.300 0.193 0.000 1.357 237 I CB -1.092 36.939 38.000 0.051 0.000 1.051 237 I HN -0.271 nan 8.210 nan 0.000 0.409 238 V N 1.225 121.227 119.914 0.147 0.000 2.287 238 V HA -0.349 3.770 4.120 -0.001 0.000 0.248 238 V C 2.760 178.978 176.094 0.207 0.000 1.053 238 V CA 2.151 64.596 62.300 0.241 0.000 1.027 238 V CB -1.107 30.822 31.823 0.177 0.000 0.646 238 V HN 0.523 nan 8.190 nan 0.000 0.447 239 A N 0.361 123.144 122.820 -0.062 0.000 1.908 239 A HA -0.116 4.203 4.320 -0.001 0.000 0.218 239 A C 2.411 179.810 177.584 -0.309 0.000 1.181 239 A CA 2.064 53.836 52.037 -0.442 0.000 0.627 239 A CB -1.208 17.076 19.000 -1.194 0.000 0.818 239 A HN 0.546 nan 8.150 nan 0.000 0.445 240 G N -1.702 107.127 108.800 0.048 0.000 2.404 240 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.215 240 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.215 240 G C 1.549 176.617 174.900 0.279 0.000 1.174 240 G CA 0.834 46.173 45.100 0.399 0.000 0.780 240 G HN 0.676 nan 8.290 nan 0.000 0.537 241 W N 0.383 121.637 121.300 -0.077 0.000 2.363 241 W HA 0.016 4.676 4.660 -0.001 0.000 0.296 241 W C 1.075 177.305 176.519 -0.482 0.000 1.212 241 W CA 0.592 57.742 57.345 -0.326 0.000 1.260 241 W CB -0.069 29.096 29.460 -0.491 0.000 1.131 241 W HN 0.233 nan 8.180 nan 0.000 0.530 242 F N 1.340 121.245 119.950 -0.075 0.000 2.641 242 F HA 0.111 4.637 4.527 -0.001 0.000 0.302 242 F C 0.211 175.911 175.800 -0.168 0.000 1.098 242 F CA 0.243 58.137 58.000 -0.176 0.000 1.318 242 F CB -0.367 38.589 39.000 -0.075 0.000 1.035 242 F HN -0.230 nan 8.300 nan 0.000 0.551 243 D N 1.350 121.727 120.400 -0.038 0.000 2.705 243 D HA -0.197 4.442 4.640 -0.001 0.000 0.240 243 D C 0.711 176.995 176.300 -0.027 0.000 1.137 243 D CA 0.476 54.464 54.000 -0.019 0.000 0.677 243 D CB -1.259 39.501 40.800 -0.066 0.000 1.049 243 D HN 0.376 nan 8.370 nan 0.000 0.427 244 L N -1.210 119.934 121.223 -0.132 0.000 2.628 244 L HA 0.110 4.449 4.340 -0.001 0.000 0.229 244 L C 1.745 178.477 176.870 -0.230 0.000 1.137 244 L CA -0.110 54.611 54.840 -0.198 0.000 0.909 244 L CB -0.115 41.783 42.059 -0.269 0.000 1.137 244 L HN 0.005 nan 8.230 nan 0.000 0.470 245 F N 0.500 120.450 119.950 0.001 0.000 2.743 245 F HA 0.245 4.771 4.527 -0.001 0.000 0.297 245 F C 1.831 177.657 175.800 0.044 0.000 1.131 245 F CA 0.263 58.271 58.000 0.014 0.000 1.426 245 F CB -0.217 38.805 39.000 0.036 0.000 1.116 245 F HN 0.166 nan 8.300 nan 0.000 0.583 246 G N 1.446 110.352 108.800 0.176 0.000 2.289 246 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.280 246 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.280 246 G C -0.097 174.872 174.900 0.114 0.000 1.089 246 G CA -0.058 45.112 45.100 0.117 0.000 0.939 246 G HN 0.255 nan 8.290 nan 0.000 0.499 247 M N 0.283 119.953 119.600 0.116 0.000 2.383 247 M HA 0.420 4.899 4.480 -0.001 0.000 0.325 247 M C 1.604 177.910 176.300 0.011 0.000 1.092 247 M CA -0.139 55.197 55.300 0.059 0.000 0.961 247 M CB 1.919 34.560 32.600 0.069 0.000 1.672 247 M HN 0.400 nan 8.290 nan 0.000 0.438 248 S N 2.202 117.884 115.700 -0.031 0.000 2.406 248 S HA 0.094 4.563 4.470 -0.001 0.000 0.228 248 S C 0.990 175.546 174.600 -0.073 0.000 1.020 248 S CA 0.338 58.505 58.200 -0.056 0.000 0.965 248 S CB -0.058 63.099 63.200 -0.072 0.000 0.798 248 S HN 0.687 nan 8.310 nan 0.000 0.488 249 M N 2.448 121.999 119.600 -0.081 0.000 2.209 249 M HA 0.077 4.556 4.480 -0.001 0.000 0.361 249 M C 1.045 177.282 176.300 -0.106 0.000 1.211 249 M CA 0.343 55.598 55.300 -0.075 0.000 0.899 249 M CB -0.670 31.913 32.600 -0.028 0.000 1.817 249 M HN 0.494 nan 8.290 nan 0.000 0.476 250 A N 3.985 126.719 122.820 -0.145 0.000 2.267 250 A HA 0.322 4.641 4.320 -0.001 0.000 0.276 250 A C 0.637 178.015 177.584 -0.343 0.000 1.336 250 A CA 0.112 52.018 52.037 -0.218 0.000 0.815 250 A CB 0.122 18.997 19.000 -0.207 0.000 1.256 250 A HN 0.917 nan 8.150 nan 0.000 0.512 251 N N -2.279 116.177 118.700 -0.408 0.000 2.466 251 N HA 0.171 4.911 4.740 -0.001 0.000 0.272 251 N C 0.709 176.017 175.510 -0.337 0.000 1.455 251 N CA 0.517 53.217 53.050 -0.583 0.000 0.875 251 N CB -0.263 37.927 38.487 -0.495 0.000 1.372 251 N HN 0.558 nan 8.380 nan 0.000 0.492 252 G N 0.485 109.104 108.800 -0.301 0.000 2.402 252 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.216 252 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.216 252 G C 1.493 176.315 174.900 -0.129 0.000 1.162 252 G CA 0.890 45.859 45.100 -0.218 0.000 0.777 252 G HN 0.473 nan 8.290 nan 0.000 0.539 253 A N 0.680 123.397 122.820 -0.171 0.000 1.917 253 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 253 A C 2.030 179.736 177.584 0.204 0.000 1.182 253 A CA 1.981 54.008 52.037 -0.017 0.000 0.633 253 A CB -0.867 18.130 19.000 -0.006 0.000 0.819 253 A HN 0.627 nan 8.150 nan 0.000 0.448 254 H N -1.382 117.729 119.070 0.069 0.000 2.293 254 H HA -0.048 4.508 4.556 -0.001 0.000 0.300 254 H C 2.191 177.471 175.328 -0.079 0.000 1.082 254 H CA 1.259 57.318 56.048 0.017 0.000 1.308 254 H CB -0.088 29.595 29.762 -0.132 0.000 1.375 254 H HN 0.510 nan 8.280 nan 0.000 0.495 255 I N 0.788 121.407 120.570 0.083 0.000 2.353 255 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 255 I C 2.478 178.616 176.117 0.036 0.000 1.119 255 I CA 0.909 62.211 61.300 0.003 0.000 1.417 255 I CB -0.214 37.788 38.000 0.003 0.000 1.078 255 I HN 0.232 nan 8.210 nan 0.000 0.421 256 A N 0.791 123.652 122.820 0.068 0.000 1.902 256 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 256 A C 2.332 180.005 177.584 0.149 0.000 1.181 256 A CA 1.685 53.783 52.037 0.101 0.000 0.623 256 A CB -1.518 17.540 19.000 0.096 0.000 0.818 256 A HN 0.517 nan 8.150 nan 0.000 0.443 257 G N -0.031 108.884 108.800 0.190 0.000 2.433 257 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 257 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 257 G C 1.506 176.544 174.900 0.229 0.000 1.186 257 G CA 1.254 46.504 45.100 0.249 0.000 0.779 257 G HN 0.542 nan 8.290 nan 0.000 0.543 258 L N 1.496 122.832 121.223 0.189 0.000 2.012 258 L HA 0.105 4.444 4.340 -0.001 0.000 0.210 258 L C 3.055 180.006 176.870 0.135 0.000 1.073 258 L CA 2.301 57.234 54.840 0.156 0.000 0.748 258 L CB -0.826 41.260 42.059 0.044 0.000 0.891 258 L HN 0.246 nan 8.230 nan 0.000 0.431 259 A N -1.080 121.798 122.820 0.096 0.000 1.908 259 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 259 A C 2.314 179.974 177.584 0.126 0.000 1.181 259 A CA 2.124 54.213 52.037 0.086 0.000 0.627 259 A CB -1.204 17.832 19.000 0.060 0.000 0.818 259 A HN 0.331 nan 8.150 nan 0.000 0.445 260 V N -0.240 119.767 119.914 0.156 0.000 2.343 260 V HA -0.183 3.936 4.120 -0.001 0.000 0.247 260 V C 2.800 179.024 176.094 0.217 0.000 1.051 260 V CA 2.050 64.457 62.300 0.179 0.000 1.036 260 V CB -1.302 30.637 31.823 0.194 0.000 0.654 260 V HN 0.631 nan 8.190 nan 0.000 0.451 261 G N -0.448 108.498 108.800 0.243 0.000 2.421 261 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 261 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 261 G C 1.580 176.679 174.900 0.331 0.000 1.171 261 G CA 0.958 46.251 45.100 0.321 0.000 0.775 261 G HN 0.459 nan 8.290 nan 0.000 0.543 262 L N 0.733 122.105 121.223 0.248 0.000 2.012 262 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 262 L C 3.438 180.431 176.870 0.204 0.000 1.073 262 L CA 1.164 56.133 54.840 0.215 0.000 0.748 262 L CB -0.487 41.681 42.059 0.183 0.000 0.891 262 L HN 0.306 nan 8.230 nan 0.000 0.431 263 A N -0.263 122.666 122.820 0.182 0.000 1.902 263 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 263 A C 2.308 180.051 177.584 0.265 0.000 1.181 263 A CA 1.866 54.007 52.037 0.173 0.000 0.623 263 A CB -0.493 18.579 19.000 0.120 0.000 0.818 263 A HN 0.364 nan 8.150 nan 0.000 0.443 264 M N -0.758 119.014 119.600 0.287 0.000 2.175 264 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 264 M C 2.511 179.034 176.300 0.372 0.000 1.063 264 M CA 1.234 56.739 55.300 0.340 0.000 1.119 264 M CB -0.383 32.433 32.600 0.360 0.000 1.377 264 M HN 0.500 nan 8.290 nan 0.000 0.415 265 A N 0.278 123.247 122.820 0.248 0.000 1.873 265 A HA -0.183 4.137 4.320 -0.001 0.000 0.215 265 A C 1.977 179.560 177.584 -0.002 0.000 1.186 265 A CA 1.245 53.196 52.037 -0.143 0.000 0.616 265 A CB -0.972 17.821 19.000 -0.345 0.000 0.823 265 A HN 0.497 nan 8.150 nan 0.000 0.442 266 F N 0.920 120.853 119.950 -0.029 0.000 2.043 266 F HA -0.233 4.294 4.527 -0.001 0.000 0.297 266 F C 2.265 178.066 175.800 0.002 0.000 1.121 266 F CA 2.383 60.371 58.000 -0.019 0.000 1.199 266 F CB -0.549 38.457 39.000 0.011 0.000 0.968 266 F HN 0.031 nan 8.300 nan 0.000 0.478 267 V N 0.601 120.637 119.914 0.204 0.000 2.324 267 V HA -0.341 3.778 4.120 -0.001 0.000 0.250 267 V C 1.963 178.047 176.094 -0.017 0.000 1.060 267 V CA 2.389 64.741 62.300 0.086 0.000 1.042 267 V CB -0.758 31.181 31.823 0.193 0.000 0.650 267 V HN 0.355 nan 8.190 nan 0.000 0.450 268 D N -0.094 120.327 120.400 0.035 0.000 2.224 268 D HA -0.078 4.562 4.640 -0.001 0.000 0.205 268 D C 2.330 178.599 176.300 -0.052 0.000 0.965 268 D CA 1.459 55.480 54.000 0.035 0.000 0.852 268 D CB -0.165 40.723 40.800 0.147 0.000 0.947 268 D HN 0.610 nan 8.370 nan 0.000 0.494 269 S N -0.485 115.136 115.700 -0.131 0.000 2.527 269 S HA 0.052 4.521 4.470 -0.001 0.000 0.222 269 S C 1.170 175.661 174.600 -0.183 0.000 0.985 269 S CA -0.146 57.957 58.200 -0.161 0.000 0.921 269 S CB -0.229 62.851 63.200 -0.199 0.000 0.772 269 S HN 0.097 nan 8.310 nan 0.000 0.529 270 L N 0.000 121.090 121.223 -0.222 0.000 2.949 270 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 270 L CA 0.000 54.721 54.840 -0.199 0.000 0.813 270 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502