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 3bow_1_B DATA FIRST_RESID 97 DATA SEQUENCE SEEERQFRKL FVQLAGDDME VSATELMNIL NKVVTRHPDL KTDGFGIDTC DATA SEQUENCE RSMVAVMDSD TTGKLGFEEF KYLWNNIKKW QGIYKRFDTD RSGTIGSNEL DATA SEQUENCE PGAFEAAGFH LNQHIYSMII RRYSDETGNM DFDNFISCLV RLDAMFRAFR DATA SEQUENCE SLDKNGTGQI QVNIQEWLQL TMYS 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 97 S HA 0.000 nan 4.470 nan 0.000 0.327 97 S C 0.000 174.623 174.600 0.039 0.000 1.055 97 S CA 0.000 58.216 58.200 0.026 0.000 1.107 97 S CB 0.000 63.212 63.200 0.020 0.000 0.593 98 E N 1.056 121.283 120.200 0.045 0.000 2.462 98 E HA 0.163 4.514 4.350 0.001 0.000 0.255 98 E C 1.054 177.702 176.600 0.079 0.000 1.311 98 E CA -0.099 56.337 56.400 0.061 0.000 1.629 98 E CB 0.289 30.021 29.700 0.053 0.000 1.510 98 E HN 0.463 nan 8.360 nan 0.000 0.438 99 E N 0.581 120.828 120.200 0.078 0.000 2.333 99 E HA -0.242 4.109 4.350 0.001 0.000 0.198 99 E C 1.598 178.300 176.600 0.169 0.000 1.007 99 E CA 0.950 57.411 56.400 0.102 0.000 0.845 99 E CB 0.248 29.982 29.700 0.057 0.000 0.766 99 E HN 0.259 nan 8.360 nan 0.000 0.507 100 E N 0.433 120.729 120.200 0.160 0.000 2.072 100 E HA -0.185 4.166 4.350 0.001 0.000 0.190 100 E C 2.018 178.757 176.600 0.231 0.000 0.982 100 E CA 1.338 57.879 56.400 0.234 0.000 0.803 100 E CB -0.103 29.701 29.700 0.173 0.000 0.755 100 E HN 0.159 nan 8.360 nan 0.000 0.453 101 R N 0.541 121.123 120.500 0.136 0.000 2.115 101 R HA -0.090 4.250 4.340 0.001 0.000 0.226 101 R C 1.812 178.167 176.300 0.092 0.000 1.100 101 R CA 1.567 57.714 56.100 0.079 0.000 0.980 101 R CB -0.368 29.959 30.300 0.045 0.000 0.875 101 R HN 0.265 nan 8.270 nan 0.000 0.445 102 Q N -0.303 119.580 119.800 0.138 0.000 2.123 102 Q HA -0.042 4.298 4.340 0.001 0.000 0.199 102 Q C 1.696 177.822 176.000 0.210 0.000 0.966 102 Q CA 1.502 57.390 55.803 0.142 0.000 0.845 102 Q CB -0.175 28.648 28.738 0.141 0.000 0.907 102 Q HN 0.292 nan 8.270 nan 0.000 0.439 103 F N 0.992 121.028 119.950 0.143 0.000 2.325 103 F HA -0.026 4.501 4.527 0.001 0.000 0.299 103 F C 1.813 177.795 175.800 0.303 0.000 1.090 103 F CA 0.987 59.126 58.000 0.231 0.000 1.392 103 F CB 0.185 39.358 39.000 0.289 0.000 1.053 103 F HN -0.131 nan 8.300 nan 0.000 0.521 104 R N 0.233 120.819 120.500 0.143 0.000 2.075 104 R HA -0.117 4.224 4.340 0.001 0.000 0.232 104 R C 2.188 178.409 176.300 -0.132 0.000 1.126 104 R CA 1.530 57.501 56.100 -0.214 0.000 0.963 104 R CB -0.320 29.761 30.300 -0.365 0.000 0.858 104 R HN 0.218 nan 8.270 nan 0.000 0.435 105 K N 0.678 121.040 120.400 -0.064 0.000 2.148 105 K HA -0.088 4.232 4.320 0.001 0.000 0.204 105 K C 2.105 178.659 176.600 -0.078 0.000 1.050 105 K CA 0.803 57.054 56.287 -0.060 0.000 0.942 105 K CB -0.082 32.401 32.500 -0.030 0.000 0.724 105 K HN 0.181 nan 8.250 nan 0.000 0.446 106 L N 0.173 121.348 121.223 -0.081 0.000 2.005 106 L HA -0.180 4.160 4.340 0.001 0.000 0.207 106 L C 2.286 179.013 176.870 -0.239 0.000 1.072 106 L CA 1.291 56.048 54.840 -0.138 0.000 0.744 106 L CB -0.265 41.729 42.059 -0.109 0.000 0.895 106 L HN 0.122 nan 8.230 nan 0.000 0.433 107 F N -0.160 119.525 119.950 -0.443 0.000 2.161 107 F HA -0.238 4.290 4.527 0.000 0.000 0.300 107 F C 2.147 177.759 175.800 -0.314 0.000 1.089 107 F CA 1.690 59.420 58.000 -0.450 0.000 1.282 107 F CB -0.274 38.581 39.000 -0.241 0.000 1.010 107 F HN -0.178 nan 8.300 nan 0.000 0.485 108 V N 0.205 120.014 119.914 -0.176 0.000 2.407 108 V HA -0.277 3.843 4.120 0.001 0.000 0.248 108 V C 2.454 178.385 176.094 -0.272 0.000 1.055 108 V CA 1.906 64.085 62.300 -0.201 0.000 1.049 108 V CB -0.626 31.140 31.823 -0.094 0.000 0.662 108 V HN 0.361 nan 8.190 nan 0.000 0.455 109 Q N -0.048 119.607 119.800 -0.243 0.000 2.079 109 Q HA -0.130 4.210 4.340 0.001 0.000 0.200 109 Q C 2.202 178.042 176.000 -0.266 0.000 0.974 109 Q CA 1.654 57.331 55.803 -0.211 0.000 0.840 109 Q CB -0.245 28.400 28.738 -0.155 0.000 0.898 109 Q HN 0.770 nan 8.270 nan 0.000 0.430 110 L N -2.394 118.604 121.223 -0.374 0.000 2.341 110 L HA 0.270 4.611 4.340 0.001 0.000 0.214 110 L C 2.113 178.696 176.870 -0.479 0.000 1.115 110 L CA 1.275 55.878 54.840 -0.394 0.000 0.820 110 L CB -0.861 40.956 42.059 -0.404 0.000 0.944 110 L HN -0.111 nan 8.230 nan 0.000 0.452 111 A N 0.291 122.699 122.820 -0.686 0.000 2.014 111 A HA 0.444 4.764 4.320 0.001 0.000 0.218 111 A C 1.703 179.066 177.584 -0.368 0.000 1.163 111 A CA 0.968 52.587 52.037 -0.697 0.000 0.652 111 A CB -1.031 17.271 19.000 -1.163 0.000 0.808 111 A HN 0.660 nan 8.150 nan 0.000 0.449 112 G N 0.153 108.776 108.800 -0.295 0.000 2.553 112 G HA2 -0.330 3.631 3.960 0.001 0.000 0.242 112 G HA3 -0.330 3.631 3.960 0.001 0.000 0.242 112 G C 0.296 175.114 174.900 -0.136 0.000 1.277 112 G CA 0.876 45.868 45.100 -0.180 0.000 0.910 112 G HN 0.735 nan 8.290 nan 0.000 0.576 113 D N 0.385 120.729 120.400 -0.093 0.000 2.104 113 D HA -0.081 4.559 4.640 0.001 0.000 0.194 113 D C 1.668 177.938 176.300 -0.050 0.000 0.994 113 D CA 2.322 56.284 54.000 -0.063 0.000 0.830 113 D CB -0.566 40.206 40.800 -0.046 0.000 0.959 113 D HN 0.702 nan 8.370 nan 0.000 0.452 114 D N -1.106 119.265 120.400 -0.048 0.000 2.363 114 D HA -0.025 4.615 4.640 0.001 0.000 0.220 114 D C 1.087 177.386 176.300 -0.001 0.000 0.994 114 D CA 0.043 54.032 54.000 -0.020 0.000 0.890 114 D CB -0.286 40.508 40.800 -0.010 0.000 0.906 114 D HN 0.173 nan 8.370 nan 0.000 0.530 115 M N -0.507 119.072 119.600 -0.036 0.000 2.872 115 M HA -0.209 4.271 4.480 0.001 0.000 0.200 115 M C -1.353 175.028 176.300 0.135 0.000 0.582 115 M CA 0.702 56.012 55.300 0.017 0.000 0.706 115 M CB -1.269 31.384 32.600 0.089 0.000 2.560 115 M HN 0.214 nan 8.290 nan 0.000 0.476 116 E N -1.233 118.976 120.200 0.015 0.000 2.314 116 E HA 0.602 4.952 4.350 0.001 0.000 0.272 116 E C -0.962 175.604 176.600 -0.056 0.000 0.884 116 E CA -0.959 55.511 56.400 0.117 0.000 0.753 116 E CB 2.264 32.045 29.700 0.135 0.000 1.213 116 E HN 0.005 nan 8.360 nan 0.000 0.432 117 V N 2.884 122.790 119.914 -0.014 0.000 2.368 117 V HA 0.110 4.230 4.120 0.001 0.000 0.266 117 V C 0.455 176.577 176.094 0.046 0.000 1.045 117 V CA -0.245 62.009 62.300 -0.077 0.000 0.899 117 V CB 0.664 32.411 31.823 -0.128 0.000 1.006 117 V HN 0.732 nan 8.190 nan 0.000 0.470 118 S N 4.733 120.442 115.700 0.015 0.000 2.655 118 S HA 0.557 5.028 4.470 0.001 0.000 0.265 118 S C 1.475 176.113 174.600 0.063 0.000 1.240 118 S CA -0.006 58.221 58.200 0.045 0.000 0.986 118 S CB 1.540 64.755 63.200 0.025 0.000 0.985 118 S HN 0.902 nan 8.310 nan 0.000 0.562 119 A N 1.120 123.984 122.820 0.073 0.000 1.908 119 A HA -0.045 4.275 4.320 0.001 0.000 0.218 119 A C 2.245 179.871 177.584 0.071 0.000 1.181 119 A CA 2.255 54.342 52.037 0.083 0.000 0.627 119 A CB -2.016 17.034 19.000 0.084 0.000 0.818 119 A HN 0.889 nan 8.150 nan 0.000 0.445 120 T N 0.015 114.600 114.554 0.052 0.000 2.674 120 T HA -0.162 4.188 4.350 0.001 0.000 0.265 120 T C 1.771 176.491 174.700 0.032 0.000 1.039 120 T CA 1.756 63.882 62.100 0.043 0.000 1.150 120 T CB -0.326 68.559 68.868 0.029 0.000 0.864 120 T HN 0.678 nan 8.240 nan 0.000 0.427 121 E N 0.495 120.702 120.200 0.012 0.000 2.110 121 E HA -0.094 4.256 4.350 0.001 0.000 0.193 121 E C 2.115 178.719 176.600 0.007 0.000 0.988 121 E CA 0.733 57.124 56.400 -0.015 0.000 0.804 121 E CB -0.230 29.431 29.700 -0.065 0.000 0.745 121 E HN 0.208 nan 8.360 nan 0.000 0.458 122 L N 0.804 122.054 121.223 0.046 0.000 2.056 122 L HA -0.113 4.228 4.340 0.001 0.000 0.207 122 L C 2.254 179.155 176.870 0.051 0.000 1.078 122 L CA 1.554 56.445 54.840 0.084 0.000 0.749 122 L CB -0.362 41.776 42.059 0.132 0.000 0.901 122 L HN 0.170 nan 8.230 nan 0.000 0.433 123 M N -0.588 119.053 119.600 0.068 0.000 2.082 123 M HA -0.281 4.199 4.480 0.001 0.000 0.258 123 M C 1.832 178.185 176.300 0.088 0.000 1.069 123 M CA 2.190 57.549 55.300 0.098 0.000 1.102 123 M CB -0.315 32.353 32.600 0.115 0.000 1.336 123 M HN 0.366 nan 8.290 nan 0.000 0.404 124 N N 0.902 119.638 118.700 0.060 0.000 2.084 124 N HA -0.126 4.615 4.740 0.001 0.000 0.190 124 N C 1.699 177.234 175.510 0.042 0.000 1.030 124 N CA 1.601 54.680 53.050 0.048 0.000 0.849 124 N CB -0.576 37.924 38.487 0.021 0.000 1.012 124 N HN 0.372 nan 8.380 nan 0.000 0.423 125 I N 1.373 121.957 120.570 0.024 0.000 2.127 125 I HA -0.212 3.958 4.170 0.001 0.000 0.241 125 I C 2.276 178.424 176.117 0.052 0.000 1.075 125 I CA 0.986 62.299 61.300 0.022 0.000 1.334 125 I CB -1.308 36.709 38.000 0.029 0.000 1.040 125 I HN 0.102 nan 8.210 nan 0.000 0.405 126 L N 0.246 121.482 121.223 0.020 0.000 2.056 126 L HA -0.189 4.151 4.340 0.001 0.000 0.207 126 L C 2.360 179.311 176.870 0.134 0.000 1.078 126 L CA 1.118 55.936 54.840 -0.037 0.000 0.749 126 L CB -0.704 41.034 42.059 -0.536 0.000 0.901 126 L HN 0.257 nan 8.230 nan 0.000 0.433 127 N N 0.510 119.323 118.700 0.187 0.000 2.104 127 N HA -0.181 4.559 4.740 0.001 0.000 0.190 127 N C 1.805 177.424 175.510 0.182 0.000 1.024 127 N CA 1.333 54.532 53.050 0.247 0.000 0.853 127 N CB -0.127 38.483 38.487 0.204 0.000 1.008 127 N HN 0.290 nan 8.380 nan 0.000 0.424 128 K N 0.136 120.614 120.400 0.131 0.000 2.097 128 K HA 0.013 4.333 4.320 0.001 0.000 0.205 128 K C 1.975 178.654 176.600 0.131 0.000 1.050 128 K CA 0.554 56.904 56.287 0.105 0.000 0.938 128 K CB -0.024 32.516 32.500 0.067 0.000 0.718 128 K HN -0.059 nan 8.250 nan 0.000 0.442 129 V N 0.907 120.920 119.914 0.165 0.000 2.323 129 V HA -0.188 3.933 4.120 0.001 0.000 0.244 129 V C 2.155 178.433 176.094 0.306 0.000 1.041 129 V CA 1.800 64.237 62.300 0.230 0.000 1.025 129 V CB -0.139 31.840 31.823 0.261 0.000 0.656 129 V HN 0.271 nan 8.190 nan 0.000 0.451 130 V N -3.165 116.918 119.914 0.281 0.000 3.217 130 V HA -0.122 3.999 4.120 0.001 0.000 0.264 130 V C 2.109 178.322 176.094 0.198 0.000 1.135 130 V CA 2.009 64.460 62.300 0.252 0.000 1.142 130 V CB -0.996 31.008 31.823 0.302 0.000 0.754 130 V HN 0.503 nan 8.190 nan 0.000 0.484 131 T N 1.084 115.739 114.554 0.170 0.000 2.803 131 T HA -0.127 4.223 4.350 0.001 0.000 0.269 131 T C 1.984 176.716 174.700 0.054 0.000 1.052 131 T CA 1.917 64.079 62.100 0.105 0.000 1.136 131 T CB -0.303 68.618 68.868 0.089 0.000 0.864 131 T HN 0.503 nan 8.240 nan 0.000 0.467 132 R N 0.812 121.338 120.500 0.043 0.000 2.189 132 R HA 0.051 4.391 4.340 0.001 0.000 0.218 132 R C 0.365 176.469 176.300 -0.326 0.000 1.074 132 R CA 0.698 56.712 56.100 -0.143 0.000 0.991 132 R CB -0.284 29.893 30.300 -0.205 0.000 0.883 132 R HN 0.556 nan 8.270 nan 0.000 0.457 133 H N 1.426 120.495 119.070 -0.001 0.000 2.632 133 H HA 0.188 4.745 4.556 0.001 0.000 0.258 133 H C -1.625 173.679 175.328 -0.041 0.000 1.278 133 H CA -1.835 54.191 56.048 -0.035 0.000 1.352 133 H CB 1.591 31.301 29.762 -0.086 0.000 1.418 133 H HN -0.066 nan 8.280 nan 0.000 0.513 134 P HA -0.135 nan 4.420 nan 0.000 0.222 134 P C 0.940 178.264 177.300 0.039 0.000 1.147 134 P CA 0.960 64.079 63.100 0.031 0.000 0.790 134 P CB 0.401 32.109 31.700 0.013 0.000 0.780 135 D N -0.447 119.980 120.400 0.045 0.000 2.349 135 D HA -0.038 4.602 4.640 0.001 0.000 0.215 135 D C 0.742 177.081 176.300 0.064 0.000 1.016 135 D CA 0.141 54.172 54.000 0.053 0.000 0.870 135 D CB -0.560 40.270 40.800 0.050 0.000 0.917 135 D HN 0.245 nan 8.370 nan 0.000 0.524 136 L N 1.091 122.296 121.223 -0.029 0.000 2.475 136 L HA 0.258 4.598 4.340 0.001 0.000 0.253 136 L C 0.426 177.264 176.870 -0.054 0.000 1.137 136 L CA -0.584 54.126 54.840 -0.216 0.000 1.058 136 L CB 0.285 41.916 42.059 -0.714 0.000 1.382 136 L HN -0.229 nan 8.230 nan 0.000 0.416 137 K N 1.577 122.033 120.400 0.093 0.000 2.401 137 K HA 0.321 4.642 4.320 0.001 0.000 0.278 137 K C -0.066 176.616 176.600 0.136 0.000 1.018 137 K CA 0.297 56.649 56.287 0.109 0.000 0.981 137 K CB 0.815 33.383 32.500 0.113 0.000 0.933 137 K HN 0.330 nan 8.250 nan 0.000 0.477 138 T N 1.745 116.359 114.554 0.101 0.000 2.977 138 T HA 0.077 4.428 4.350 0.001 0.000 0.345 138 T C -0.777 173.949 174.700 0.043 0.000 1.562 138 T CA -0.812 61.330 62.100 0.070 0.000 1.090 138 T CB 0.753 69.669 68.868 0.080 0.000 1.383 138 T HN 0.697 nan 8.240 nan 0.000 0.484 139 D N 1.538 121.943 120.400 0.009 0.000 2.319 139 D HA 0.422 5.062 4.640 0.001 0.000 0.230 139 D C 1.021 177.330 176.300 0.016 0.000 1.094 139 D CA 0.647 54.656 54.000 0.016 0.000 0.856 139 D CB -0.387 40.420 40.800 0.011 0.000 0.915 139 D HN 1.255 nan 8.370 nan 0.000 0.517 140 G N -0.475 108.323 108.800 -0.003 0.000 2.617 140 G HA2 -0.045 3.915 3.960 0.001 0.000 0.686 140 G HA3 -0.045 3.915 3.960 0.001 0.000 0.686 140 G C -1.037 173.829 174.900 -0.057 0.000 1.214 140 G CA -1.126 44.006 45.100 0.053 0.000 0.796 140 G HN 0.064 nan 8.290 nan 0.000 0.654 141 F N 1.573 121.588 119.950 0.108 0.000 2.444 141 F HA 0.532 5.059 4.527 0.001 0.000 0.360 141 F C 1.453 177.302 175.800 0.081 0.000 1.106 141 F CA 0.803 58.860 58.000 0.095 0.000 1.170 141 F CB 1.381 40.447 39.000 0.110 0.000 1.113 141 F HN 0.713 nan 8.300 nan 0.000 0.521 142 G N 2.488 111.398 108.800 0.184 0.000 2.504 142 G HA2 0.296 4.256 3.960 0.001 0.000 0.288 142 G HA3 0.296 4.256 3.960 0.001 0.000 0.288 142 G C 0.789 175.778 174.900 0.147 0.000 1.182 142 G CA -0.507 44.675 45.100 0.137 0.000 0.894 142 G HN 0.687 nan 8.290 nan 0.000 0.521 143 I N -0.064 120.572 120.570 0.110 0.000 2.286 143 I HA -0.141 4.030 4.170 0.001 0.000 0.248 143 I C 2.230 178.404 176.117 0.096 0.000 1.115 143 I CA 1.601 62.960 61.300 0.099 0.000 1.392 143 I CB -0.232 37.812 38.000 0.074 0.000 1.065 143 I HN 0.657 nan 8.210 nan 0.000 0.418 144 D N -0.210 120.240 120.400 0.083 0.000 2.126 144 D HA -0.243 4.398 4.640 0.001 0.000 0.190 144 D C 1.888 178.246 176.300 0.096 0.000 1.001 144 D CA 2.441 56.486 54.000 0.075 0.000 0.841 144 D CB -0.273 40.561 40.800 0.057 0.000 0.949 144 D HN 0.388 nan 8.370 nan 0.000 0.446 145 T N -0.359 114.266 114.554 0.119 0.000 2.777 145 T HA -0.120 4.230 4.350 0.001 0.000 0.266 145 T C 2.341 177.148 174.700 0.179 0.000 1.040 145 T CA 1.288 63.480 62.100 0.153 0.000 1.141 145 T CB -0.620 68.358 68.868 0.184 0.000 0.868 145 T HN 0.274 nan 8.240 nan 0.000 0.444 146 C N 0.915 120.326 119.300 0.184 0.000 2.450 146 C HA 0.119 4.579 4.460 0.001 0.000 0.279 146 C C 2.870 177.939 174.990 0.132 0.000 1.335 146 C CA 0.168 59.284 59.018 0.162 0.000 1.749 146 C CB -0.880 26.949 27.740 0.149 0.000 1.963 146 C HN 0.426 nan 8.230 nan 0.000 0.501 147 R N 1.447 122.018 120.500 0.118 0.000 2.092 147 R HA -0.059 4.282 4.340 0.001 0.000 0.231 147 R C 2.253 178.624 176.300 0.118 0.000 1.119 147 R CA 1.591 57.755 56.100 0.106 0.000 0.970 147 R CB -0.457 29.895 30.300 0.086 0.000 0.864 147 R HN 0.422 nan 8.270 nan 0.000 0.440 148 S N -0.066 115.706 115.700 0.121 0.000 2.368 148 S HA -0.112 4.358 4.470 0.001 0.000 0.224 148 S C 1.814 176.495 174.600 0.135 0.000 1.029 148 S CA 1.508 59.788 58.200 0.132 0.000 0.988 148 S CB -0.143 63.129 63.200 0.120 0.000 0.838 148 S HN 0.289 nan 8.310 nan 0.000 0.462 149 M N 0.613 120.291 119.600 0.131 0.000 2.117 149 M HA -0.090 4.390 4.480 0.001 0.000 0.262 149 M C 2.104 178.476 176.300 0.119 0.000 1.065 149 M CA 1.196 56.571 55.300 0.126 0.000 1.114 149 M CB -0.545 32.135 32.600 0.133 0.000 1.361 149 M HN 0.148 nan 8.290 nan 0.000 0.408 150 V N 0.245 120.234 119.914 0.125 0.000 2.307 150 V HA -0.244 3.876 4.120 0.001 0.000 0.245 150 V C 2.630 178.790 176.094 0.109 0.000 1.045 150 V CA 1.910 64.283 62.300 0.122 0.000 1.024 150 V CB -1.317 30.579 31.823 0.122 0.000 0.651 150 V HN 0.523 nan 8.190 nan 0.000 0.449 151 A N 0.813 123.717 122.820 0.140 0.000 1.873 151 A HA -0.213 4.107 4.320 0.001 0.000 0.218 151 A C 2.363 179.975 177.584 0.046 0.000 1.193 151 A CA 2.743 54.904 52.037 0.207 0.000 0.629 151 A CB -0.896 18.309 19.000 0.341 0.000 0.826 151 A HN 0.731 nan 8.150 nan 0.000 0.447 152 V N -3.877 116.026 119.914 -0.017 0.000 2.871 152 V HA -0.046 4.074 4.120 0.001 0.000 0.256 152 V C 1.954 177.958 176.094 -0.150 0.000 1.082 152 V CA 1.566 63.740 62.300 -0.209 0.000 1.105 152 V CB -0.592 31.182 31.823 -0.082 0.000 0.713 152 V HN 0.425 nan 8.190 nan 0.000 0.473 153 M N 0.469 120.043 119.600 -0.043 0.000 2.509 153 M HA 0.232 4.712 4.480 0.001 0.000 0.250 153 M C 0.803 177.077 176.300 -0.042 0.000 1.132 153 M CA 0.517 55.798 55.300 -0.031 0.000 1.080 153 M CB -0.798 31.835 32.600 0.056 0.000 1.408 153 M HN 0.366 nan 8.290 nan 0.000 0.484 154 D N 1.335 121.718 120.400 -0.027 0.000 2.662 154 D HA 0.091 4.731 4.640 0.001 0.000 0.228 154 D C 0.867 177.155 176.300 -0.020 0.000 1.093 154 D CA 0.137 54.142 54.000 0.007 0.000 1.075 154 D CB 0.281 41.113 40.800 0.053 0.000 1.122 154 D HN 0.028 nan 8.370 nan 0.000 0.475 155 S N 1.127 116.800 115.700 -0.044 0.000 2.370 155 S HA -0.217 4.254 4.470 0.001 0.000 0.226 155 S C 1.222 175.811 174.600 -0.019 0.000 1.033 155 S CA 1.526 59.694 58.200 -0.054 0.000 1.011 155 S CB -0.090 63.066 63.200 -0.074 0.000 0.852 155 S HN 0.648 nan 8.310 nan 0.000 0.457 156 D N 0.558 120.958 120.400 0.000 0.000 2.339 156 D HA 0.044 4.684 4.640 0.001 0.000 0.217 156 D C 0.678 176.994 176.300 0.027 0.000 1.050 156 D CA 0.792 54.800 54.000 0.014 0.000 0.856 156 D CB -1.116 39.696 40.800 0.019 0.000 0.922 156 D HN 0.364 nan 8.370 nan 0.000 0.518 157 T N -3.282 111.293 114.554 0.035 0.000 3.970 157 T HA -0.279 4.072 4.350 0.001 0.000 0.361 157 T C 0.982 175.712 174.700 0.049 0.000 0.758 157 T CA 1.288 63.419 62.100 0.051 0.000 1.940 157 T CB -3.173 65.727 68.868 0.053 0.000 1.821 157 T HN 0.462 nan 8.240 nan 0.000 0.818 158 T N -3.161 111.424 114.554 0.052 0.000 3.057 158 T HA 0.477 4.828 4.350 0.001 0.000 0.254 158 T C 2.366 177.100 174.700 0.056 0.000 1.094 158 T CA 0.873 63.004 62.100 0.052 0.000 1.088 158 T CB -0.018 68.883 68.868 0.056 0.000 0.934 158 T HN 2.150 nan 8.240 nan 0.000 0.497 159 G N 1.137 109.977 108.800 0.066 0.000 2.195 159 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 159 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 159 G C -0.026 174.920 174.900 0.076 0.000 0.984 159 G CA 0.304 45.446 45.100 0.070 0.000 0.633 159 G HN 0.714 nan 8.290 nan 0.000 0.525 160 K N -0.780 119.669 120.400 0.082 0.000 2.433 160 K HA 0.757 5.077 4.320 0.001 0.000 0.252 160 K C -0.435 176.241 176.600 0.127 0.000 1.015 160 K CA -1.070 55.275 56.287 0.097 0.000 0.860 160 K CB 1.691 34.239 32.500 0.081 0.000 1.359 160 K HN 0.069 nan 8.250 nan 0.000 0.452 161 L N 1.585 122.914 121.223 0.175 0.000 2.264 161 L HA 0.384 4.724 4.340 0.001 0.000 0.289 161 L C 0.733 177.783 176.870 0.301 0.000 1.044 161 L CA -0.574 54.406 54.840 0.233 0.000 0.807 161 L CB 1.114 43.372 42.059 0.331 0.000 1.192 161 L HN 0.737 nan 8.230 nan 0.000 0.425 162 G N 0.886 109.810 108.800 0.207 0.000 2.588 162 G HA2 0.115 4.076 3.960 0.001 0.000 0.281 162 G HA3 0.115 4.076 3.960 0.001 0.000 0.281 162 G C 0.399 175.252 174.900 -0.078 0.000 1.236 162 G CA -0.383 44.822 45.100 0.174 0.000 0.969 162 G HN 0.589 nan 8.290 nan 0.000 0.504 163 F N 0.520 120.077 119.950 -0.655 0.000 2.043 163 F HA -0.191 4.336 4.527 0.000 0.000 0.297 163 F C 2.613 178.219 175.800 -0.323 0.000 1.118 163 F CA 2.621 59.955 58.000 -1.110 0.000 1.202 163 F CB -0.268 38.241 39.000 -0.818 0.000 0.965 163 F HN 0.520 nan 8.300 nan 0.000 0.482 164 E N 0.190 120.223 120.200 -0.279 0.000 2.160 164 E HA -0.202 4.148 4.350 0.001 0.000 0.195 164 E C 2.023 178.549 176.600 -0.124 0.000 0.991 164 E CA 1.796 58.061 56.400 -0.224 0.000 0.810 164 E CB -0.354 29.320 29.700 -0.043 0.000 0.742 164 E HN 0.619 nan 8.360 nan 0.000 0.466 165 E N -0.469 119.704 120.200 -0.046 0.000 2.076 165 E HA -0.087 4.263 4.350 0.001 0.000 0.190 165 E C 1.646 178.325 176.600 0.131 0.000 0.979 165 E CA 0.544 56.969 56.400 0.042 0.000 0.807 165 E CB -0.147 29.594 29.700 0.067 0.000 0.761 165 E HN 0.212 nan 8.360 nan 0.000 0.454 166 F N 2.221 122.171 119.950 0.001 0.000 2.146 166 F HA -0.126 4.402 4.527 0.000 0.000 0.298 166 F C 2.225 178.123 175.800 0.163 0.000 1.096 166 F CA 1.493 59.569 58.000 0.125 0.000 1.275 166 F CB 0.087 39.232 39.000 0.242 0.000 1.008 166 F HN -0.224 nan 8.300 nan 0.000 0.480 167 K N -0.851 119.593 120.400 0.073 0.000 2.032 167 K HA -0.297 4.023 4.320 0.001 0.000 0.209 167 K C 2.269 178.816 176.600 -0.088 0.000 1.048 167 K CA 1.995 58.298 56.287 0.026 0.000 0.927 167 K CB -0.804 31.528 32.500 -0.280 0.000 0.712 167 K HN 0.442 nan 8.250 nan 0.000 0.441 168 Y N 0.981 121.175 120.300 -0.177 0.000 2.145 168 Y HA -0.234 4.316 4.550 0.001 0.000 0.286 168 Y C 2.000 177.766 175.900 -0.224 0.000 1.145 168 Y CA 1.608 59.597 58.100 -0.186 0.000 1.148 168 Y CB -0.278 38.103 38.460 -0.133 0.000 0.981 168 Y HN 0.163 nan 8.280 nan 0.000 0.507 169 L N 0.169 121.388 121.223 -0.006 0.000 2.012 169 L HA -0.236 4.104 4.340 0.001 0.000 0.210 169 L C 2.402 179.098 176.870 -0.290 0.000 1.073 169 L CA 2.248 57.016 54.840 -0.120 0.000 0.748 169 L CB -1.214 40.834 42.059 -0.019 0.000 0.891 169 L HN 0.612 nan 8.230 nan 0.000 0.431 170 W N 0.348 121.337 121.300 -0.518 0.000 2.355 170 W HA -0.263 4.398 4.660 0.000 0.000 0.309 170 W C 2.206 178.460 176.519 -0.442 0.000 1.206 170 W CA 1.607 58.653 57.345 -0.500 0.000 1.284 170 W CB -0.241 28.908 29.460 -0.519 0.000 1.145 170 W HN 0.328 nan 8.180 nan 0.000 0.502 171 N N 0.939 119.324 118.700 -0.525 0.000 2.205 171 N HA -0.190 4.551 4.740 0.001 0.000 0.186 171 N C 1.184 176.223 175.510 -0.785 0.000 1.015 171 N CA 1.443 54.115 53.050 -0.630 0.000 0.862 171 N CB -0.825 37.368 38.487 -0.490 0.000 0.986 171 N HN 0.220 nan 8.380 nan 0.000 0.429 172 N N 1.059 119.190 118.700 -0.949 0.000 2.106 172 N HA 0.007 4.747 4.740 0.001 0.000 0.188 172 N C 1.913 176.620 175.510 -1.338 0.000 1.029 172 N CA 0.510 52.691 53.050 -1.448 0.000 0.848 172 N CB -0.319 37.123 38.487 -1.742 0.000 1.007 172 N HN 0.276 nan 8.380 nan 0.000 0.423 173 I N 1.034 121.114 120.570 -0.817 0.000 2.208 173 I HA -0.269 3.902 4.170 0.001 0.000 0.245 173 I C 2.339 178.159 176.117 -0.494 0.000 1.097 173 I CA 1.085 62.122 61.300 -0.439 0.000 1.363 173 I CB -0.152 37.609 38.000 -0.398 0.000 1.051 173 I HN 0.133 nan 8.210 nan 0.000 0.413 174 K N 0.957 120.862 120.400 -0.826 0.000 2.063 174 K HA -0.254 4.067 4.320 0.001 0.000 0.208 174 K C 2.295 178.679 176.600 -0.360 0.000 1.048 174 K CA 1.511 57.404 56.287 -0.656 0.000 0.928 174 K CB -0.037 32.026 32.500 -0.728 0.000 0.713 174 K HN 0.136 nan 8.250 nan 0.000 0.442 175 K N -0.257 119.895 120.400 -0.413 0.000 2.031 175 K HA -0.139 4.181 4.320 0.001 0.000 0.205 175 K C 1.847 178.453 176.600 0.010 0.000 1.049 175 K CA 1.209 57.342 56.287 -0.256 0.000 0.939 175 K CB -0.084 32.168 32.500 -0.413 0.000 0.717 175 K HN 0.224 nan 8.250 nan 0.000 0.438 176 W N 2.142 123.423 121.300 -0.032 0.000 2.402 176 W HA -0.121 4.539 4.660 0.000 0.000 0.286 176 W C 2.197 178.938 176.519 0.370 0.000 1.221 176 W CA 0.553 57.985 57.345 0.144 0.000 1.257 176 W CB -0.952 28.519 29.460 0.018 0.000 1.120 176 W HN 0.371 nan 8.180 nan 0.000 0.551 177 Q N 0.608 120.667 119.800 0.432 0.000 2.124 177 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 177 Q C 2.197 178.338 176.000 0.236 0.000 0.977 177 Q CA 2.192 58.200 55.803 0.342 0.000 0.850 177 Q CB -0.803 27.982 28.738 0.078 0.000 0.901 177 Q HN 0.249 nan 8.270 nan 0.000 0.429 178 G N 1.442 110.342 108.800 0.167 0.000 2.394 178 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 178 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 178 G C 1.553 176.586 174.900 0.222 0.000 1.165 178 G CA 0.629 45.809 45.100 0.134 0.000 0.784 178 G HN 0.305 nan 8.290 nan 0.000 0.535 179 I N 0.160 120.925 120.570 0.327 0.000 2.118 179 I HA -0.201 3.970 4.170 0.001 0.000 0.241 179 I C 2.376 178.767 176.117 0.457 0.000 1.070 179 I CA 0.992 62.563 61.300 0.452 0.000 1.327 179 I CB -1.382 36.904 38.000 0.478 0.000 1.034 179 I HN 0.269 nan 8.210 nan 0.000 0.405 180 Y N 1.892 122.325 120.300 0.221 0.000 2.114 180 Y HA -0.297 4.253 4.550 0.001 0.000 0.282 180 Y C 2.671 178.561 175.900 -0.017 0.000 1.165 180 Y CA 2.115 60.163 58.100 -0.085 0.000 1.148 180 Y CB -0.165 38.194 38.460 -0.167 0.000 0.972 180 Y HN 0.105 nan 8.280 nan 0.000 0.504 181 K N -0.476 120.057 120.400 0.222 0.000 2.057 181 K HA -0.137 4.184 4.320 0.001 0.000 0.206 181 K C 2.299 178.896 176.600 -0.004 0.000 1.050 181 K CA 1.266 57.610 56.287 0.094 0.000 0.935 181 K CB -0.181 32.370 32.500 0.086 0.000 0.715 181 K HN 0.270 nan 8.250 nan 0.000 0.439 182 R N -0.160 120.344 120.500 0.007 0.000 2.081 182 R HA -0.085 4.255 4.340 0.001 0.000 0.235 182 R C 1.600 177.691 176.300 -0.348 0.000 1.131 182 R CA 1.442 57.436 56.100 -0.176 0.000 0.960 182 R CB -0.101 30.075 30.300 -0.207 0.000 0.856 182 R HN 0.140 nan 8.270 nan 0.000 0.436 183 F N -0.231 119.674 119.950 -0.076 0.000 2.727 183 F HA 0.069 4.596 4.527 0.001 0.000 0.302 183 F C 0.556 176.243 175.800 -0.188 0.000 1.097 183 F CA -0.254 57.679 58.000 -0.111 0.000 1.330 183 F CB 0.240 39.190 39.000 -0.082 0.000 1.084 183 F HN -0.161 nan 8.300 nan 0.000 0.578 184 D N 0.585 120.911 120.400 -0.123 0.000 2.608 184 D HA 0.003 4.643 4.640 0.001 0.000 0.224 184 D C 1.508 177.739 176.300 -0.116 0.000 1.123 184 D CA 0.234 54.128 54.000 -0.177 0.000 1.030 184 D CB 0.101 40.757 40.800 -0.240 0.000 1.093 184 D HN 0.225 nan 8.370 nan 0.000 0.497 185 T N -1.288 113.208 114.554 -0.096 0.000 2.951 185 T HA -0.187 4.164 4.350 0.001 0.000 0.268 185 T C 1.215 175.873 174.700 -0.070 0.000 1.073 185 T CA 0.791 62.837 62.100 -0.090 0.000 1.134 185 T CB -0.080 68.740 68.868 -0.080 0.000 0.884 185 T HN 0.282 nan 8.240 nan 0.000 0.479 186 D N 2.160 122.521 120.400 -0.065 0.000 2.328 186 D HA -0.075 4.566 4.640 0.001 0.000 0.226 186 D C 0.829 177.101 176.300 -0.048 0.000 1.066 186 D CA -0.365 53.604 54.000 -0.052 0.000 0.861 186 D CB -1.026 39.745 40.800 -0.048 0.000 0.912 186 D HN 0.720 nan 8.370 nan 0.000 0.521 187 R N 0.266 120.733 120.500 -0.055 0.000 2.800 187 R HA -0.209 4.131 4.340 0.001 0.000 0.246 187 R C -0.197 176.085 176.300 -0.031 0.000 0.855 187 R CA 0.960 57.035 56.100 -0.043 0.000 0.631 187 R CB -3.033 27.249 30.300 -0.031 0.000 1.386 187 R HN 0.261 nan 8.270 nan 0.000 0.519 188 S N -0.049 115.628 115.700 -0.038 0.000 2.540 188 S HA 0.338 4.808 4.470 0.001 0.000 0.222 188 S C 1.537 176.137 174.600 -0.000 0.000 1.008 188 S CA 0.210 58.397 58.200 -0.022 0.000 0.939 188 S CB 1.221 64.401 63.200 -0.032 0.000 0.865 188 S HN 1.421 nan 8.310 nan 0.000 0.499 189 G N 1.391 110.195 108.800 0.006 0.000 2.199 189 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 189 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 189 G C 0.240 175.226 174.900 0.143 0.000 0.982 189 G CA 0.547 45.697 45.100 0.084 0.000 0.632 189 G HN 1.346 nan 8.290 nan 0.000 0.529 190 T N -1.855 112.695 114.554 -0.006 0.000 2.901 190 T HA 0.752 5.103 4.350 0.001 0.000 0.293 190 T C -0.287 174.249 174.700 -0.274 0.000 1.084 190 T CA -0.918 61.157 62.100 -0.042 0.000 1.008 190 T CB 2.569 71.449 68.868 0.021 0.000 1.170 190 T HN 0.481 nan 8.240 nan 0.000 0.509 191 I N 1.937 122.325 120.570 -0.303 0.000 2.328 191 I HA 0.463 4.633 4.170 0.001 0.000 0.287 191 I C 1.131 177.158 176.117 -0.149 0.000 1.012 191 I CA -0.644 60.470 61.300 -0.310 0.000 1.195 191 I CB 0.910 38.648 38.000 -0.436 0.000 1.350 191 I HN 0.987 nan 8.210 nan 0.000 0.464 192 G N 2.960 111.682 108.800 -0.130 0.000 2.580 192 G HA2 0.156 4.117 3.960 0.001 0.000 0.278 192 G HA3 0.156 4.117 3.960 0.001 0.000 0.278 192 G C 1.022 175.856 174.900 -0.110 0.000 1.212 192 G CA -0.090 44.954 45.100 -0.093 0.000 0.939 192 G HN 0.672 nan 8.290 nan 0.000 0.513 193 S N -0.294 115.351 115.700 -0.093 0.000 2.447 193 S HA -0.164 4.306 4.470 0.001 0.000 0.233 193 S C 1.789 176.311 174.600 -0.130 0.000 1.006 193 S CA 1.399 59.532 58.200 -0.111 0.000 0.957 193 S CB -0.311 62.844 63.200 -0.075 0.000 0.773 193 S HN 0.742 nan 8.310 nan 0.000 0.507 194 N N 1.510 120.147 118.700 -0.104 0.000 2.416 194 N HA -0.035 4.705 4.740 0.001 0.000 0.177 194 N C 1.202 176.649 175.510 -0.105 0.000 1.036 194 N CA 0.876 53.869 53.050 -0.096 0.000 0.901 194 N CB -0.362 38.087 38.487 -0.063 0.000 0.976 194 N HN 0.614 nan 8.380 nan 0.000 0.444 195 E N 0.257 120.389 120.200 -0.113 0.000 2.340 195 E HA 0.095 4.446 4.350 0.001 0.000 0.194 195 E C 1.791 178.294 176.600 -0.162 0.000 0.996 195 E CA -0.282 56.065 56.400 -0.089 0.000 0.869 195 E CB 0.207 29.852 29.700 -0.093 0.000 0.835 195 E HN 0.108 nan 8.360 nan 0.000 0.493 196 L N 1.869 122.942 121.223 -0.250 0.000 2.017 196 L HA -0.067 4.274 4.340 0.001 0.000 0.208 196 L C -0.790 175.724 176.870 -0.593 0.000 1.073 196 L CA 2.205 56.815 54.840 -0.383 0.000 0.745 196 L CB -1.439 40.359 42.059 -0.435 0.000 0.894 196 L HN 0.020 nan 8.230 nan 0.000 0.432 197 P HA -0.106 nan 4.420 nan 0.000 0.214 197 P C 1.646 178.614 177.300 -0.554 0.000 1.163 197 P CA 1.732 64.173 63.100 -1.098 0.000 0.883 197 P CB -0.377 30.857 31.700 -0.777 0.000 0.788 198 G N -0.448 108.117 108.800 -0.393 0.000 2.462 198 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 198 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 198 G C 1.545 175.825 174.900 -1.032 0.000 1.121 198 G CA 0.929 45.760 45.100 -0.447 0.000 0.758 198 G HN 0.360 nan 8.290 nan 0.000 0.559 199 A N -0.000 122.353 122.820 -0.778 0.000 1.943 199 A HA 0.364 4.684 4.320 0.001 0.000 0.213 199 A C 2.027 179.574 177.584 -0.062 0.000 1.181 199 A CA 0.663 52.355 52.037 -0.575 0.000 0.653 199 A CB -0.282 18.660 19.000 -0.096 0.000 0.833 199 A HN 0.201 nan 8.150 nan 0.000 0.451 200 F N 0.788 120.583 119.950 -0.259 0.000 2.186 200 F HA -0.033 4.495 4.527 0.001 0.000 0.299 200 F C 2.277 177.982 175.800 -0.160 0.000 1.090 200 F CA 1.160 59.088 58.000 -0.121 0.000 1.307 200 F CB -0.707 38.308 39.000 0.026 0.000 1.019 200 F HN 0.338 nan 8.300 nan 0.000 0.489 201 E N -0.066 120.081 120.200 -0.088 0.000 2.038 201 E HA -0.237 4.114 4.350 0.001 0.000 0.195 201 E C 2.373 178.719 176.600 -0.423 0.000 1.000 201 E CA 1.392 57.574 56.400 -0.363 0.000 0.803 201 E CB -0.384 29.220 29.700 -0.161 0.000 0.750 201 E HN 0.313 nan 8.360 nan 0.000 0.448 202 A N 0.973 123.628 122.820 -0.275 0.000 2.015 202 A HA -0.033 4.288 4.320 0.001 0.000 0.219 202 A C 2.245 179.786 177.584 -0.072 0.000 1.163 202 A CA 1.404 53.370 52.037 -0.119 0.000 0.646 202 A CB -0.396 18.570 19.000 -0.057 0.000 0.806 202 A HN 0.284 nan 8.150 nan 0.000 0.448 203 A N -1.845 120.916 122.820 -0.098 0.000 2.167 203 A HA 0.385 4.706 4.320 0.001 0.000 0.214 203 A C 1.771 179.179 177.584 -0.293 0.000 1.151 203 A CA 1.355 53.369 52.037 -0.039 0.000 0.735 203 A CB -0.717 18.257 19.000 -0.045 0.000 0.802 203 A HN 1.829 nan 8.150 nan 0.000 0.467 204 G N -2.508 106.027 108.800 -0.443 0.000 2.148 204 G HA2 -0.176 3.784 3.960 0.001 0.000 0.203 204 G HA3 -0.176 3.784 3.960 0.001 0.000 0.203 204 G C -0.180 174.195 174.900 -0.876 0.000 0.993 204 G CA -0.074 44.666 45.100 -0.600 0.000 0.661 204 G HN 0.369 nan 8.290 nan 0.000 0.518 205 F N 2.686 122.378 119.950 -0.430 0.000 2.307 205 F HA 0.438 4.965 4.527 0.000 0.000 0.369 205 F C 0.638 176.327 175.800 -0.186 0.000 1.076 205 F CA -0.953 56.876 58.000 -0.285 0.000 1.149 205 F CB 0.717 39.536 39.000 -0.301 0.000 1.410 205 F HN 0.124 nan 8.300 nan 0.000 0.481 206 H N 5.743 124.877 119.070 0.107 0.000 2.788 206 H HA 0.345 4.902 4.556 0.001 0.000 0.254 206 H C 0.302 175.666 175.328 0.060 0.000 1.541 206 H CA -0.074 56.044 56.048 0.116 0.000 1.295 206 H CB 0.604 30.393 29.762 0.045 0.000 1.592 206 H HN 0.528 nan 8.280 nan 0.000 0.545 207 L N 1.752 123.005 121.223 0.049 0.000 2.970 207 L HA 0.253 4.593 4.340 0.001 0.000 0.214 207 L C 0.788 177.477 176.870 -0.301 0.000 1.317 207 L CA -1.007 53.656 54.840 -0.295 0.000 1.187 207 L CB 0.280 41.917 42.059 -0.703 0.000 2.155 207 L HN 0.458 nan 8.230 nan 0.000 0.554 208 N N -2.088 116.355 118.700 -0.428 0.000 2.761 208 N HA 0.168 4.909 4.740 0.001 0.000 0.283 208 N C -0.006 175.424 175.510 -0.133 0.000 1.377 208 N CA -0.895 52.062 53.050 -0.156 0.000 0.791 208 N CB 0.926 39.400 38.487 -0.022 0.000 1.540 208 N HN 0.531 nan 8.380 nan 0.000 0.539 209 Q N -0.674 119.128 119.800 0.002 0.000 2.077 209 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 209 Q C 0.963 176.917 176.000 -0.076 0.000 0.989 209 Q CA 2.085 57.877 55.803 -0.017 0.000 0.853 209 Q CB -0.336 28.314 28.738 -0.147 0.000 0.907 209 Q HN 0.734 nan 8.270 nan 0.000 0.418 210 H N -0.383 118.680 119.070 -0.012 0.000 2.293 210 H HA -0.133 4.424 4.556 0.001 0.000 0.300 210 H C 2.027 177.330 175.328 -0.043 0.000 1.082 210 H CA 1.898 57.933 56.048 -0.020 0.000 1.308 210 H CB -0.072 29.676 29.762 -0.024 0.000 1.375 210 H HN 0.261 nan 8.280 nan 0.000 0.495 211 I N -0.181 120.394 120.570 0.008 0.000 2.179 211 I HA -0.312 3.859 4.170 0.001 0.000 0.242 211 I C 1.704 177.776 176.117 -0.075 0.000 1.088 211 I CA 1.207 62.457 61.300 -0.083 0.000 1.357 211 I CB -0.361 37.518 38.000 -0.201 0.000 1.051 211 I HN 0.252 nan 8.210 nan 0.000 0.409 212 Y N 0.503 120.782 120.300 -0.036 0.000 2.207 212 Y HA -0.267 4.283 4.550 0.001 0.000 0.287 212 Y C 3.037 178.876 175.900 -0.103 0.000 1.156 212 Y CA 1.479 59.506 58.100 -0.123 0.000 1.182 212 Y CB -1.090 37.283 38.460 -0.146 0.000 0.979 212 Y HN 0.176 nan 8.280 nan 0.000 0.521 213 S N -0.778 114.978 115.700 0.092 0.000 2.383 213 S HA -0.154 4.316 4.470 0.001 0.000 0.227 213 S C 2.011 176.637 174.600 0.043 0.000 1.026 213 S CA 1.158 59.385 58.200 0.045 0.000 0.981 213 S CB -0.153 63.065 63.200 0.030 0.000 0.818 213 S HN 0.237 nan 8.310 nan 0.000 0.472 214 M N 1.246 120.877 119.600 0.052 0.000 2.200 214 M HA 0.098 4.578 4.480 0.001 0.000 0.265 214 M C 2.003 178.345 176.300 0.070 0.000 1.066 214 M CA 0.818 56.149 55.300 0.051 0.000 1.127 214 M CB -1.229 31.401 32.600 0.050 0.000 1.379 214 M HN 0.326 nan 8.290 nan 0.000 0.420 215 I N 0.269 120.890 120.570 0.084 0.000 2.127 215 I HA -0.285 3.886 4.170 0.001 0.000 0.241 215 I C 2.416 178.612 176.117 0.131 0.000 1.075 215 I CA 1.370 62.756 61.300 0.143 0.000 1.334 215 I CB -1.081 36.928 38.000 0.015 0.000 1.040 215 I HN 0.175 nan 8.210 nan 0.000 0.405 216 I N 0.585 121.178 120.570 0.038 0.000 2.264 216 I HA -0.253 3.918 4.170 0.001 0.000 0.248 216 I C 2.715 178.850 176.117 0.030 0.000 1.111 216 I CA 1.297 62.608 61.300 0.018 0.000 1.382 216 I CB -0.952 37.035 38.000 -0.021 0.000 1.060 216 I HN 0.312 nan 8.210 nan 0.000 0.418 217 R N 0.022 120.537 120.500 0.025 0.000 2.075 217 R HA -0.151 4.189 4.340 0.001 0.000 0.232 217 R C 2.324 178.611 176.300 -0.022 0.000 1.126 217 R CA 1.038 57.140 56.100 0.004 0.000 0.963 217 R CB -0.248 30.053 30.300 0.003 0.000 0.858 217 R HN 0.144 nan 8.270 nan 0.000 0.435 218 R N -0.582 119.901 120.500 -0.028 0.000 2.119 218 R HA -0.041 4.299 4.340 0.001 0.000 0.222 218 R C 0.846 176.939 176.300 -0.345 0.000 1.088 218 R CA 1.353 57.341 56.100 -0.187 0.000 0.984 218 R CB 0.059 30.225 30.300 -0.223 0.000 0.884 218 R HN 0.236 nan 8.270 nan 0.000 0.447 219 Y N -1.610 118.683 120.300 -0.011 0.000 2.500 219 Y HA 0.431 4.981 4.550 0.000 0.000 0.246 219 Y C -0.173 175.727 175.900 0.000 0.000 1.146 219 Y CA -0.285 57.812 58.100 -0.004 0.000 1.230 219 Y CB 0.959 39.421 38.460 0.004 0.000 1.214 219 Y HN -0.195 nan 8.280 nan 0.000 0.526 220 S N -0.024 115.737 115.700 0.101 0.000 2.519 220 S HA 0.194 4.664 4.470 0.001 0.000 0.309 220 S C -0.018 174.595 174.600 0.022 0.000 1.100 220 S CA -0.699 57.536 58.200 0.059 0.000 1.059 220 S CB 1.980 65.203 63.200 0.039 0.000 1.008 220 S HN 0.323 nan 8.310 nan 0.000 0.478 221 D N 1.466 121.876 120.400 0.018 0.000 2.514 221 D HA -0.003 4.637 4.640 0.001 0.000 0.249 221 D C 0.132 176.435 176.300 0.006 0.000 1.036 221 D CA 0.229 54.232 54.000 0.005 0.000 0.911 221 D CB 0.217 41.018 40.800 0.001 0.000 1.145 221 D HN 0.376 nan 8.370 nan 0.000 0.495 222 E N 1.339 121.547 120.200 0.013 0.000 1.774 222 E HA 0.020 4.370 4.350 0.001 0.000 0.265 222 E C -0.089 176.513 176.600 0.003 0.000 1.207 222 E CA 0.431 56.837 56.400 0.010 0.000 1.054 222 E CB -0.759 28.951 29.700 0.017 0.000 1.074 222 E HN 0.449 nan 8.360 nan 0.000 0.433 223 T N -0.097 114.457 114.554 -0.001 0.000 3.622 223 T HA -0.268 4.082 4.350 0.001 0.000 0.380 223 T C 0.952 175.645 174.700 -0.011 0.000 0.764 223 T CA 0.866 62.962 62.100 -0.006 0.000 1.908 223 T CB -2.053 66.811 68.868 -0.008 0.000 1.771 223 T HN 0.748 nan 8.240 nan 0.000 0.706 224 G N -0.544 108.251 108.800 -0.009 0.000 2.143 224 G HA2 -0.269 3.692 3.960 0.001 0.000 0.248 224 G HA3 -0.269 3.692 3.960 0.001 0.000 0.248 224 G C -0.220 174.668 174.900 -0.021 0.000 0.991 224 G CA 0.034 45.125 45.100 -0.016 0.000 0.689 224 G HN 1.010 nan 8.290 nan 0.000 0.522 225 N N -0.307 118.388 118.700 -0.008 0.000 2.399 225 N HA 0.687 5.428 4.740 0.001 0.000 0.295 225 N C -0.125 175.401 175.510 0.026 0.000 1.048 225 N CA -0.395 52.651 53.050 -0.007 0.000 0.886 225 N CB 1.328 39.811 38.487 -0.008 0.000 1.185 225 N HN 0.309 nan 8.380 nan 0.000 0.487 226 M N 1.799 121.423 119.600 0.039 0.000 2.167 226 M HA 0.305 4.785 4.480 0.001 0.000 0.333 226 M C -0.825 175.580 176.300 0.176 0.000 1.030 226 M CA -0.712 54.655 55.300 0.112 0.000 0.963 226 M CB 0.680 33.370 32.600 0.149 0.000 1.589 226 M HN 0.454 nan 8.290 nan 0.000 0.431 227 D N 2.236 122.737 120.400 0.168 0.000 2.335 227 D HA -0.067 4.574 4.640 0.001 0.000 0.236 227 D C 0.543 177.008 176.300 0.276 0.000 1.297 227 D CA 0.290 54.406 54.000 0.194 0.000 0.906 227 D CB 0.486 41.336 40.800 0.084 0.000 1.164 227 D HN 0.597 nan 8.370 nan 0.000 0.469 228 F N 0.949 120.905 119.950 0.010 0.000 2.186 228 F HA -0.148 4.379 4.527 0.001 0.000 0.299 228 F C 2.019 177.775 175.800 -0.072 0.000 1.090 228 F CA 1.629 59.503 58.000 -0.210 0.000 1.307 228 F CB -0.065 38.715 39.000 -0.367 0.000 1.019 228 F HN 0.409 nan 8.300 nan 0.000 0.489 229 D N -0.657 119.515 120.400 -0.380 0.000 2.144 229 D HA -0.200 4.440 4.640 0.001 0.000 0.200 229 D C 1.395 177.515 176.300 -0.300 0.000 0.978 229 D CA 1.325 54.852 54.000 -0.788 0.000 0.833 229 D CB -0.898 39.206 40.800 -1.160 0.000 0.961 229 D HN 0.270 nan 8.370 nan 0.000 0.470 230 N N 0.112 118.757 118.700 -0.091 0.000 2.188 230 N HA -0.061 4.679 4.740 0.001 0.000 0.184 230 N C 1.450 176.975 175.510 0.025 0.000 1.018 230 N CA 0.569 53.653 53.050 0.056 0.000 0.858 230 N CB -0.700 37.879 38.487 0.154 0.000 0.989 230 N HN 0.223 nan 8.380 nan 0.000 0.426 231 F N 1.647 121.533 119.950 -0.106 0.000 2.051 231 F HA -0.100 4.428 4.527 0.001 0.000 0.296 231 F C 1.917 177.546 175.800 -0.284 0.000 1.122 231 F CA 1.174 59.114 58.000 -0.100 0.000 1.201 231 F CB -0.240 38.824 39.000 0.106 0.000 0.978 231 F HN -0.119 nan 8.300 nan 0.000 0.472 232 I N 0.258 120.654 120.570 -0.290 0.000 2.151 232 I HA -0.330 3.840 4.170 0.001 0.000 0.243 232 I C 2.802 178.754 176.117 -0.276 0.000 1.080 232 I CA 1.872 62.979 61.300 -0.322 0.000 1.339 232 I CB -1.924 35.981 38.000 -0.159 0.000 1.039 232 I HN 0.368 nan 8.210 nan 0.000 0.409 233 S N 0.107 115.722 115.700 -0.142 0.000 2.365 233 S HA -0.290 4.180 4.470 0.001 0.000 0.225 233 S C 2.434 176.874 174.600 -0.267 0.000 1.039 233 S CA 2.154 60.302 58.200 -0.085 0.000 1.033 233 S CB -0.746 62.473 63.200 0.032 0.000 0.887 233 S HN 0.586 nan 8.310 nan 0.000 0.447 234 C N 0.792 119.786 119.300 -0.509 0.000 2.429 234 C HA 0.135 4.595 4.460 0.001 0.000 0.277 234 C C 2.595 177.098 174.990 -0.812 0.000 1.262 234 C CA 0.908 59.427 59.018 -0.830 0.000 1.733 234 C CB -1.714 25.381 27.740 -1.076 0.000 2.010 234 C HN 0.715 nan 8.230 nan 0.000 0.483 235 L N 0.129 120.720 121.223 -1.053 0.000 2.109 235 L HA -0.065 4.276 4.340 0.001 0.000 0.207 235 L C 2.645 178.929 176.870 -0.977 0.000 1.086 235 L CA 0.958 54.921 54.840 -1.462 0.000 0.760 235 L CB -0.601 40.064 42.059 -2.323 0.000 0.910 235 L HN 0.204 nan 8.230 nan 0.000 0.437 236 V N -0.014 119.569 119.914 -0.551 0.000 2.287 236 V HA -0.346 3.774 4.120 0.001 0.000 0.248 236 V C 2.686 178.748 176.094 -0.053 0.000 1.053 236 V CA 1.938 64.224 62.300 -0.024 0.000 1.027 236 V CB -0.566 31.305 31.823 0.081 0.000 0.646 236 V HN 0.409 nan 8.190 nan 0.000 0.447 237 R N -0.827 119.574 120.500 -0.165 0.000 2.070 237 R HA -0.104 4.237 4.340 0.001 0.000 0.233 237 R C 2.345 178.559 176.300 -0.143 0.000 1.137 237 R CA 1.387 57.422 56.100 -0.108 0.000 0.945 237 R CB -0.365 29.873 30.300 -0.103 0.000 0.845 237 R HN 0.289 nan 8.270 nan 0.000 0.430 238 L N 1.137 122.142 121.223 -0.363 0.000 2.013 238 L HA -0.266 4.074 4.340 0.001 0.000 0.212 238 L C 1.964 178.770 176.870 -0.106 0.000 1.073 238 L CA 2.158 56.710 54.840 -0.479 0.000 0.753 238 L CB -1.171 40.097 42.059 -1.319 0.000 0.890 238 L HN 0.315 nan 8.230 nan 0.000 0.432 239 D N -0.882 119.539 120.400 0.034 0.000 2.117 239 D HA -0.154 4.486 4.640 0.001 0.000 0.197 239 D C 2.127 178.637 176.300 0.351 0.000 0.987 239 D CA 1.364 55.626 54.000 0.436 0.000 0.829 239 D CB 0.255 41.369 40.800 0.525 0.000 0.961 239 D HN 0.302 nan 8.370 nan 0.000 0.460 240 A N 0.076 123.013 122.820 0.195 0.000 1.873 240 A HA -0.124 4.196 4.320 0.001 0.000 0.215 240 A C 2.147 179.806 177.584 0.124 0.000 1.186 240 A CA 1.374 53.485 52.037 0.123 0.000 0.616 240 A CB -0.470 18.555 19.000 0.041 0.000 0.823 240 A HN 0.242 nan 8.150 nan 0.000 0.442 241 M N -1.754 117.925 119.600 0.132 0.000 2.296 241 M HA 0.002 4.482 4.480 0.001 0.000 0.265 241 M C 1.998 178.440 176.300 0.238 0.000 1.064 241 M CA 0.907 56.294 55.300 0.146 0.000 1.109 241 M CB -1.357 31.306 32.600 0.103 0.000 1.396 241 M HN 0.550 nan 8.290 nan 0.000 0.430 242 F N 1.313 121.357 119.950 0.157 0.000 2.113 242 F HA -0.145 4.382 4.527 0.001 0.000 0.297 242 F C 2.428 178.345 175.800 0.195 0.000 1.103 242 F CA 1.631 59.751 58.000 0.200 0.000 1.248 242 F CB -0.198 38.962 39.000 0.266 0.000 0.999 242 F HN 0.011 nan 8.300 nan 0.000 0.475 243 R N 0.206 120.833 120.500 0.211 0.000 2.081 243 R HA -0.133 4.208 4.340 0.001 0.000 0.235 243 R C 2.483 178.782 176.300 -0.001 0.000 1.131 243 R CA 1.332 57.471 56.100 0.066 0.000 0.960 243 R CB -0.913 29.445 30.300 0.098 0.000 0.856 243 R HN 0.389 nan 8.270 nan 0.000 0.436 244 A N 0.583 123.428 122.820 0.042 0.000 1.908 244 A HA -0.217 4.104 4.320 0.001 0.000 0.218 244 A C 1.998 179.600 177.584 0.029 0.000 1.181 244 A CA 1.320 53.374 52.037 0.029 0.000 0.627 244 A CB -0.659 18.376 19.000 0.058 0.000 0.818 244 A HN 0.386 nan 8.150 nan 0.000 0.445 245 F N 0.329 120.233 119.950 -0.077 0.000 2.084 245 F HA -0.143 4.384 4.527 0.001 0.000 0.296 245 F C 2.519 178.227 175.800 -0.153 0.000 1.111 245 F CA 1.717 59.660 58.000 -0.096 0.000 1.224 245 F CB -0.108 38.834 39.000 -0.096 0.000 0.991 245 F HN 0.037 nan 8.300 nan 0.000 0.471 246 R N 0.308 120.760 120.500 -0.079 0.000 2.096 246 R HA -0.149 4.192 4.340 0.001 0.000 0.240 246 R C 2.371 178.572 176.300 -0.164 0.000 1.139 246 R CA 1.600 57.603 56.100 -0.162 0.000 0.952 246 R CB -1.392 28.764 30.300 -0.240 0.000 0.854 246 R HN 0.291 nan 8.270 nan 0.000 0.436 247 S N 1.179 116.800 115.700 -0.131 0.000 2.382 247 S HA -0.035 4.436 4.470 0.001 0.000 0.228 247 S C 1.998 176.516 174.600 -0.137 0.000 1.027 247 S CA 0.893 59.027 58.200 -0.110 0.000 0.991 247 S CB -0.081 63.072 63.200 -0.078 0.000 0.823 247 S HN 0.238 nan 8.310 nan 0.000 0.469 248 L N 0.628 121.736 121.223 -0.192 0.000 2.418 248 L HA 0.119 4.459 4.340 0.001 0.000 0.218 248 L C 0.513 177.207 176.870 -0.293 0.000 1.125 248 L CA 0.411 55.125 54.840 -0.210 0.000 0.835 248 L CB -0.085 41.862 42.059 -0.187 0.000 0.953 248 L HN 0.105 nan 8.230 nan 0.000 0.454 249 D N 0.277 120.435 120.400 -0.404 0.000 2.564 249 D HA 0.073 4.714 4.640 0.001 0.000 0.226 249 D C 1.024 177.212 176.300 -0.187 0.000 1.149 249 D CA 0.114 53.898 54.000 -0.360 0.000 0.994 249 D CB 0.528 41.006 40.800 -0.537 0.000 1.029 249 D HN 0.004 nan 8.370 nan 0.000 0.517 250 K N 0.672 120.990 120.400 -0.136 0.000 2.116 250 K HA -0.035 4.286 4.320 0.001 0.000 0.203 250 K C 1.641 178.204 176.600 -0.061 0.000 1.052 250 K CA 0.675 56.911 56.287 -0.086 0.000 0.952 250 K CB 0.094 32.551 32.500 -0.071 0.000 0.729 250 K HN 0.448 nan 8.250 nan 0.000 0.446 251 N N 0.340 119.004 118.700 -0.060 0.000 2.512 251 N HA -0.078 4.663 4.740 0.001 0.000 0.183 251 N C 0.737 176.230 175.510 -0.029 0.000 1.073 251 N CA 0.605 53.632 53.050 -0.039 0.000 0.911 251 N CB 0.018 38.485 38.487 -0.034 0.000 0.964 251 N HN 0.134 nan 8.380 nan 0.000 0.447 252 G N 1.317 110.094 108.800 -0.039 0.000 2.289 252 G HA2 -0.283 3.677 3.960 0.001 0.000 0.280 252 G HA3 -0.283 3.677 3.960 0.001 0.000 0.280 252 G C 0.632 175.538 174.900 0.010 0.000 1.089 252 G CA 0.635 45.727 45.100 -0.012 0.000 0.939 252 G HN 0.584 nan 8.290 nan 0.000 0.499 253 T N -3.200 111.357 114.554 0.006 0.000 3.065 253 T HA 0.427 4.777 4.350 0.001 0.000 0.252 253 T C 2.305 177.049 174.700 0.074 0.000 1.099 253 T CA 1.352 63.468 62.100 0.027 0.000 1.063 253 T CB 0.455 69.329 68.868 0.010 0.000 0.948 253 T HN 2.189 nan 8.240 nan 0.000 0.506 254 G N 1.127 110.006 108.800 0.132 0.000 2.148 254 G HA2 -0.188 3.773 3.960 0.001 0.000 0.254 254 G HA3 -0.188 3.773 3.960 0.001 0.000 0.254 254 G C -0.248 174.873 174.900 0.369 0.000 0.981 254 G CA -0.000 45.265 45.100 0.275 0.000 0.670 254 G HN 0.658 nan 8.290 nan 0.000 0.528 255 Q N -0.167 119.751 119.800 0.197 0.000 2.285 255 Q HA 0.603 4.943 4.340 0.001 0.000 0.269 255 Q C 0.200 176.177 176.000 -0.038 0.000 1.030 255 Q CA -0.597 55.290 55.803 0.141 0.000 0.788 255 Q CB 2.337 31.118 28.738 0.073 0.000 1.266 255 Q HN 0.840 nan 8.270 nan 0.000 0.438 256 I N -0.671 119.878 120.570 -0.035 0.000 2.648 256 I HA 0.599 4.770 4.170 0.001 0.000 0.304 256 I C -0.525 175.582 176.117 -0.016 0.000 1.009 256 I CA -1.048 60.177 61.300 -0.126 0.000 1.114 256 I CB 1.942 39.791 38.000 -0.252 0.000 1.293 256 I HN 0.455 nan 8.210 nan 0.000 0.449 257 Q N 5.065 124.847 119.800 -0.029 0.000 2.310 257 Q HA 0.692 5.033 4.340 0.001 0.000 0.270 257 Q C -1.258 174.745 176.000 0.005 0.000 1.025 257 Q CA -0.899 54.900 55.803 -0.007 0.000 0.772 257 Q CB 2.291 31.019 28.738 -0.016 0.000 1.253 257 Q HN 0.714 nan 8.270 nan 0.000 0.450 258 V N 0.140 120.072 119.914 0.029 0.000 2.715 258 V HA 0.607 4.728 4.120 0.001 0.000 0.310 258 V C -0.416 175.706 176.094 0.046 0.000 1.054 258 V CA -0.986 61.353 62.300 0.066 0.000 0.928 258 V CB 1.436 33.358 31.823 0.165 0.000 1.007 258 V HN 0.936 nan 8.190 nan 0.000 0.437 259 N N 2.151 120.886 118.700 0.059 0.000 2.364 259 N HA 0.292 5.032 4.740 0.001 0.000 0.264 259 N C 0.638 176.209 175.510 0.102 0.000 1.263 259 N CA -0.272 52.807 53.050 0.049 0.000 0.959 259 N CB 0.618 39.127 38.487 0.037 0.000 1.204 259 N HN 0.717 nan 8.380 nan 0.000 0.550 260 I N -1.025 119.596 120.570 0.084 0.000 2.361 260 I HA -0.223 3.948 4.170 0.001 0.000 0.251 260 I C 2.232 178.464 176.117 0.192 0.000 1.133 260 I CA 1.478 62.867 61.300 0.148 0.000 1.413 260 I CB -0.298 37.758 38.000 0.093 0.000 1.073 260 I HN 0.670 nan 8.210 nan 0.000 0.424 261 Q N 0.387 120.261 119.800 0.123 0.000 2.016 261 Q HA -0.237 4.104 4.340 0.001 0.000 0.200 261 Q C 2.082 178.146 176.000 0.107 0.000 0.978 261 Q CA 2.032 57.892 55.803 0.096 0.000 0.833 261 Q CB -0.126 28.649 28.738 0.062 0.000 0.895 261 Q HN 0.733 nan 8.270 nan 0.000 0.427 262 E N -0.128 120.144 120.200 0.121 0.000 2.106 262 E HA -0.214 4.137 4.350 0.001 0.000 0.192 262 E C 1.939 178.639 176.600 0.166 0.000 0.984 262 E CA 0.783 57.255 56.400 0.120 0.000 0.806 262 E CB -0.896 28.864 29.700 0.100 0.000 0.750 262 E HN 0.534 nan 8.360 nan 0.000 0.458 263 W N 2.637 123.955 121.300 0.031 0.000 2.301 263 W HA -0.259 4.401 4.660 0.000 0.000 0.325 263 W C 1.818 178.360 176.519 0.038 0.000 1.250 263 W CA 1.492 58.859 57.345 0.037 0.000 1.261 263 W CB -0.336 29.141 29.460 0.028 0.000 1.157 263 W HN 0.065 nan 8.180 nan 0.000 0.473 264 L N 0.536 121.742 121.223 -0.029 0.000 2.093 264 L HA -0.236 4.104 4.340 0.001 0.000 0.208 264 L C 2.791 179.573 176.870 -0.146 0.000 1.085 264 L CA 1.464 56.206 54.840 -0.163 0.000 0.755 264 L CB -1.070 40.985 42.059 -0.006 0.000 0.904 264 L HN 0.074 nan 8.230 nan 0.000 0.435 265 Q N -0.545 119.227 119.800 -0.048 0.000 2.124 265 Q HA -0.172 4.168 4.340 0.001 0.000 0.202 265 Q C 2.178 178.219 176.000 0.067 0.000 0.977 265 Q CA 1.128 56.923 55.803 -0.015 0.000 0.850 265 Q CB 0.123 28.894 28.738 0.054 0.000 0.901 265 Q HN 0.351 nan 8.270 nan 0.000 0.429 266 L N -0.386 120.863 121.223 0.043 0.000 2.102 266 L HA -0.068 4.272 4.340 0.001 0.000 0.202 266 L C 2.506 179.382 176.870 0.011 0.000 1.076 266 L CA 1.995 56.893 54.840 0.097 0.000 0.761 266 L CB -1.512 40.576 42.059 0.048 0.000 0.921 266 L HN 0.376 nan 8.230 nan 0.000 0.444 267 T N -4.104 110.300 114.554 -0.251 0.000 3.023 267 T HA -0.086 4.264 4.350 0.001 0.000 0.266 267 T C 1.751 176.320 174.700 -0.217 0.000 1.093 267 T CA 0.463 62.356 62.100 -0.345 0.000 1.129 267 T CB -0.071 68.307 68.868 -0.817 0.000 0.899 267 T HN 0.014 nan 8.240 nan 0.000 0.491 268 M N -0.014 119.456 119.600 -0.217 0.000 2.562 268 M HA 0.177 4.658 4.480 0.001 0.000 0.257 268 M C 1.390 177.575 176.300 -0.192 0.000 1.099 268 M CA 0.654 55.829 55.300 -0.208 0.000 1.099 268 M CB -0.741 31.714 32.600 -0.242 0.000 1.427 268 M HN 0.360 nan 8.290 nan 0.000 0.489 269 Y N 0.081 120.340 120.300 -0.069 0.000 2.153 269 Y HA -0.102 4.449 4.550 0.000 0.000 0.289 269 Y C 2.187 178.074 175.900 -0.021 0.000 1.127 269 Y CA 1.097 59.178 58.100 -0.032 0.000 1.131 269 Y CB -0.305 38.141 38.460 -0.023 0.000 0.995 269 Y HN 0.155 nan 8.280 nan 0.000 0.505 270 S N 0.000 115.778 115.700 0.130 0.000 2.498 270 S HA 0.000 4.470 4.470 0.001 0.000 0.327 270 S CA 0.000 58.244 58.200 0.073 0.000 1.107 270 S CB 0.000 63.224 63.200 0.040 0.000 0.593 270 S HN 0.000 nan 8.310 nan 0.000 0.517