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 2qf9_1_A DATA FIRST_RESID 38 DATA SEQUENCE AADSADAGFA RDXSVHHQQA VEXSYIVRDR TDDEEVRRLA YDIAQTQANQ DATA SEQUENCE RGXXIGWLDL WALPKVSSDP PXTWXGXGXX XXXXXXXXXP GXATDAEXKK DATA SEQUENCE LGTLDGKQAE VYYLQLXTEH HRGGVHXAKG cVERcTVGVE KRLARGXVES DATA SEQUENCE QESEIRLXAD LLAERGAKEG HH 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 38 A HA 0.000 nan 4.320 nan 0.000 0.244 38 A C 0.000 177.552 177.584 -0.053 0.000 1.274 38 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 38 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 39 A N 0.586 123.399 122.820 -0.011 0.000 1.978 39 A HA -0.051 4.276 4.320 0.012 0.000 0.220 39 A C 1.193 178.793 177.584 0.026 0.000 1.170 39 A CA 2.445 54.494 52.037 0.020 0.000 0.636 39 A CB -0.520 18.498 19.000 0.030 0.000 0.810 39 A HN 1.185 nan 8.150 nan 0.000 0.448 40 D N -0.248 120.164 120.400 0.021 0.000 2.342 40 D HA 0.069 4.717 4.640 0.012 0.000 0.221 40 D C 0.660 176.992 176.300 0.053 0.000 1.101 40 D CA 0.477 54.506 54.000 0.049 0.000 0.837 40 D CB -0.795 40.033 40.800 0.047 0.000 0.938 40 D HN 0.377 nan 8.370 nan 0.000 0.508 41 S N -0.875 114.828 115.700 0.004 0.000 2.600 41 S HA 0.494 4.971 4.470 0.012 0.000 0.265 41 S C 1.608 176.210 174.600 0.003 0.000 1.325 41 S CA -0.210 57.980 58.200 -0.016 0.000 1.002 41 S CB 1.682 64.821 63.200 -0.102 0.000 0.921 41 S HN 0.165 nan 8.310 nan 0.000 0.554 42 A N 1.195 124.029 122.820 0.025 0.000 1.908 42 A HA -0.124 4.203 4.320 0.012 0.000 0.218 42 A C 1.859 179.276 177.584 -0.279 0.000 1.181 42 A CA 1.727 53.755 52.037 -0.015 0.000 0.627 42 A CB -1.107 17.957 19.000 0.107 0.000 0.818 42 A HN 0.933 nan 8.150 nan 0.000 0.445 43 D N 0.177 120.477 120.400 -0.168 0.000 2.104 43 D HA -0.121 4.527 4.640 0.012 0.000 0.194 43 D C 2.258 178.559 176.300 0.002 0.000 0.994 43 D CA 1.636 55.575 54.000 -0.101 0.000 0.830 43 D CB -0.348 40.336 40.800 -0.194 0.000 0.959 43 D HN 0.465 nan 8.370 nan 0.000 0.452 44 A N 1.195 123.992 122.820 -0.038 0.000 1.873 44 A HA 0.002 4.329 4.320 0.012 0.000 0.215 44 A C 2.424 179.960 177.584 -0.080 0.000 1.186 44 A CA 2.010 54.077 52.037 0.049 0.000 0.616 44 A CB -1.058 17.968 19.000 0.044 0.000 0.823 44 A HN 0.300 nan 8.150 nan 0.000 0.442 45 G N -1.264 107.389 108.800 -0.244 0.000 2.418 45 G HA2 -0.212 3.755 3.960 0.012 0.000 0.217 45 G HA3 -0.212 3.755 3.960 0.012 0.000 0.217 45 G C 1.477 175.911 174.900 -0.777 0.000 1.158 45 G CA 1.148 45.995 45.100 -0.421 0.000 0.771 45 G HN 0.476 nan 8.290 nan 0.000 0.545 46 F N 2.448 121.598 119.950 -1.333 0.000 2.134 46 F HA 0.078 4.612 4.527 0.011 0.000 0.299 46 F C 2.786 178.378 175.800 -0.346 0.000 1.097 46 F CA 1.319 58.738 58.000 -0.969 0.000 1.264 46 F CB -0.323 38.090 39.000 -0.979 0.000 1.001 46 F HN 0.226 nan 8.300 nan 0.000 0.479 47 A N 0.837 123.542 122.820 -0.192 0.000 1.908 47 A HA -0.216 4.111 4.320 0.012 0.000 0.218 47 A C 2.351 179.811 177.584 -0.207 0.000 1.181 47 A CA 1.953 53.905 52.037 -0.141 0.000 0.627 47 A CB -0.752 18.323 19.000 0.124 0.000 0.818 47 A HN 0.484 nan 8.150 nan 0.000 0.445 48 R N -0.139 120.279 120.500 -0.137 0.000 2.062 48 R HA -0.046 4.302 4.340 0.012 0.000 0.231 48 R C 0.218 176.461 176.300 -0.095 0.000 1.136 48 R CA 1.046 57.097 56.100 -0.082 0.000 0.948 48 R CB -0.510 29.780 30.300 -0.016 0.000 0.845 48 R HN 0.470 nan 8.270 nan 0.000 0.430 52 V N 3.174 123.088 119.914 0.001 0.000 2.343 52 V HA -0.183 3.944 4.120 0.012 0.000 0.247 52 V C 2.224 178.403 176.094 0.142 0.000 1.051 52 V CA 2.261 64.599 62.300 0.063 0.000 1.036 52 V CB -0.720 31.139 31.823 0.060 0.000 0.654 52 V HN 0.584 nan 8.190 nan 0.000 0.451 53 H N -0.570 118.539 119.070 0.065 0.000 2.321 53 H HA -0.188 4.375 4.556 0.012 0.000 0.300 53 H C 2.539 178.074 175.328 0.345 0.000 1.087 53 H CA 2.318 58.460 56.048 0.157 0.000 1.319 53 H CB 0.045 29.844 29.762 0.062 0.000 1.379 53 H HN 0.475 nan 8.280 nan 0.000 0.501 54 H N 0.603 119.804 119.070 0.217 0.000 2.352 54 H HA -0.133 4.430 4.556 0.012 0.000 0.299 54 H C 2.497 177.877 175.328 0.087 0.000 1.097 54 H CA 1.614 57.751 56.048 0.148 0.000 1.311 54 H CB -0.418 29.376 29.762 0.054 0.000 1.377 54 H HN 0.455 nan 8.280 nan 0.000 0.504 55 Q N 0.313 120.224 119.800 0.186 0.000 2.112 55 Q HA -0.269 4.078 4.340 0.012 0.000 0.206 55 Q C 2.334 178.373 176.000 0.065 0.000 0.987 55 Q CA 2.015 57.875 55.803 0.095 0.000 0.858 55 Q CB -0.041 28.735 28.738 0.064 0.000 0.905 55 Q HN 0.583 nan 8.270 nan 0.000 0.420 56 Q N -0.833 119.006 119.800 0.065 0.000 2.119 56 Q HA -0.158 4.189 4.340 0.012 0.000 0.201 56 Q C 1.944 177.868 176.000 -0.126 0.000 0.972 56 Q CA 1.164 56.965 55.803 -0.004 0.000 0.847 56 Q CB -0.146 28.612 28.738 0.032 0.000 0.903 56 Q HN 0.507 nan 8.270 nan 0.000 0.433 57 A N -0.029 122.679 122.820 -0.187 0.000 1.883 57 A HA -0.160 4.168 4.320 0.012 0.000 0.217 57 A C 2.203 179.760 177.584 -0.045 0.000 1.186 57 A CA 1.615 53.502 52.037 -0.250 0.000 0.624 57 A CB -0.858 18.064 19.000 -0.130 0.000 0.822 57 A HN 0.296 nan 8.150 nan 0.000 0.444 58 V N 0.509 120.434 119.914 0.018 0.000 2.287 58 V HA -0.198 3.930 4.120 0.012 0.000 0.248 58 V C 1.651 177.862 176.094 0.195 0.000 1.053 58 V CA 1.982 64.341 62.300 0.098 0.000 1.027 58 V CB -0.934 30.959 31.823 0.116 0.000 0.646 58 V HN 0.756 nan 8.190 nan 0.000 0.447 62 Y N 2.613 122.900 120.300 -0.021 0.000 2.181 62 Y HA 0.004 4.562 4.550 0.013 0.000 0.288 62 Y C 2.184 178.062 175.900 -0.035 0.000 1.146 62 Y CA 1.869 59.955 58.100 -0.023 0.000 1.164 62 Y CB -0.326 38.128 38.460 -0.010 0.000 0.982 62 Y HN 0.282 nan 8.280 nan 0.000 0.515 63 I N -1.571 119.076 120.570 0.129 0.000 2.163 63 I HA -0.275 3.903 4.170 0.012 0.000 0.240 63 I C 2.420 178.532 176.117 -0.008 0.000 1.081 63 I CA 1.141 62.483 61.300 0.071 0.000 1.353 63 I CB -0.665 37.386 38.000 0.085 0.000 1.054 63 I HN 0.024 nan 8.210 nan 0.000 0.407 64 V N 1.230 121.084 119.914 -0.099 0.000 2.407 64 V HA -0.269 3.858 4.120 0.012 0.000 0.248 64 V C 2.577 178.551 176.094 -0.200 0.000 1.055 64 V CA 1.904 64.071 62.300 -0.222 0.000 1.049 64 V CB -0.529 30.910 31.823 -0.640 0.000 0.662 64 V HN 0.346 nan 8.190 nan 0.000 0.455 65 R N -0.390 119.996 120.500 -0.191 0.000 2.189 65 R HA -0.106 4.241 4.340 0.012 0.000 0.223 65 R C 1.596 177.851 176.300 -0.074 0.000 1.092 65 R CA 1.470 57.484 56.100 -0.144 0.000 0.989 65 R CB -0.212 29.996 30.300 -0.153 0.000 0.876 65 R HN 0.498 nan 8.270 nan 0.000 0.457 66 D N -0.539 119.837 120.400 -0.039 0.000 2.349 66 D HA 0.003 4.651 4.640 0.012 0.000 0.215 66 D C 1.275 177.565 176.300 -0.017 0.000 1.016 66 D CA 0.501 54.494 54.000 -0.011 0.000 0.870 66 D CB 0.388 41.201 40.800 0.021 0.000 0.917 66 D HN -0.032 nan 8.370 nan 0.000 0.524 67 R N -0.758 119.724 120.500 -0.031 0.000 2.335 67 R HA 0.217 4.564 4.340 0.012 0.000 0.210 67 R C 0.515 176.799 176.300 -0.026 0.000 0.892 67 R CA 0.115 56.203 56.100 -0.021 0.000 1.048 67 R CB 0.490 30.784 30.300 -0.009 0.000 1.067 67 R HN 0.011 nan 8.270 nan 0.000 0.524 68 T N -0.637 113.892 114.554 -0.042 0.000 2.883 68 T HA 0.281 4.638 4.350 0.012 0.000 0.301 68 T C -0.678 173.996 174.700 -0.043 0.000 1.158 68 T CA -0.562 61.515 62.100 -0.038 0.000 1.007 68 T CB 1.775 70.618 68.868 -0.041 0.000 1.186 68 T HN -0.159 nan 8.240 nan 0.000 0.499 69 D N 1.510 121.889 120.400 -0.034 0.000 2.349 69 D HA 0.129 4.776 4.640 0.012 0.000 0.214 69 D C 0.036 176.314 176.300 -0.037 0.000 1.063 69 D CA 0.096 54.075 54.000 -0.035 0.000 0.847 69 D CB 0.218 41.002 40.800 -0.026 0.000 0.933 69 D HN 0.607 nan 8.370 nan 0.000 0.513 70 D N 1.279 121.657 120.400 -0.035 0.000 2.434 70 D HA -0.064 4.583 4.640 0.012 0.000 0.252 70 D C 1.378 177.656 176.300 -0.037 0.000 1.185 70 D CA 0.201 54.184 54.000 -0.029 0.000 0.886 70 D CB 0.988 41.776 40.800 -0.020 0.000 1.148 70 D HN -0.010 nan 8.370 nan 0.000 0.483 71 E N 2.999 123.180 120.200 -0.031 0.000 2.051 71 E HA -0.245 4.112 4.350 0.012 0.000 0.192 71 E C 1.188 177.771 176.600 -0.029 0.000 0.991 71 E CA 1.109 57.487 56.400 -0.037 0.000 0.799 71 E CB 0.183 29.863 29.700 -0.033 0.000 0.748 71 E HN 0.663 nan 8.360 nan 0.000 0.449 72 E N -0.164 120.028 120.200 -0.013 0.000 2.058 72 E HA -0.183 4.174 4.350 0.012 0.000 0.194 72 E C 2.212 178.817 176.600 0.009 0.000 0.997 72 E CA 1.526 57.928 56.400 0.003 0.000 0.801 72 E CB 0.086 29.793 29.700 0.012 0.000 0.746 72 E HN 0.172 nan 8.360 nan 0.000 0.450 73 V N 0.922 120.836 119.914 0.000 0.000 2.358 73 V HA -0.219 3.908 4.120 0.012 0.000 0.246 73 V C 2.215 178.268 176.094 -0.068 0.000 1.047 73 V CA 1.592 63.888 62.300 -0.006 0.000 1.035 73 V CB -0.423 31.393 31.823 -0.011 0.000 0.658 73 V HN 0.181 nan 8.190 nan 0.000 0.452 74 R N -0.173 120.279 120.500 -0.080 0.000 2.105 74 R HA -0.201 4.146 4.340 0.012 0.000 0.239 74 R C 2.500 178.776 176.300 -0.041 0.000 1.135 74 R CA 1.696 57.739 56.100 -0.094 0.000 0.967 74 R CB -0.344 29.902 30.300 -0.091 0.000 0.861 74 R HN 0.313 nan 8.270 nan 0.000 0.442 75 R N 1.085 121.574 120.500 -0.018 0.000 2.075 75 R HA -0.101 4.247 4.340 0.012 0.000 0.232 75 R C 2.033 178.389 176.300 0.094 0.000 1.126 75 R CA 1.184 57.300 56.100 0.027 0.000 0.963 75 R CB -0.733 29.570 30.300 0.005 0.000 0.858 75 R HN 0.170 nan 8.270 nan 0.000 0.435 76 L N 0.378 121.643 121.223 0.070 0.000 2.012 76 L HA 0.002 4.349 4.340 0.012 0.000 0.210 76 L C 2.121 179.059 176.870 0.113 0.000 1.073 76 L CA 2.369 57.270 54.840 0.101 0.000 0.748 76 L CB -1.107 41.023 42.059 0.119 0.000 0.891 76 L HN 0.262 nan 8.230 nan 0.000 0.431 77 A N -1.407 121.451 122.820 0.064 0.000 1.940 77 A HA -0.296 4.031 4.320 0.012 0.000 0.219 77 A C 2.322 179.906 177.584 0.000 0.000 1.176 77 A CA 1.890 53.934 52.037 0.012 0.000 0.631 77 A CB -1.257 17.585 19.000 -0.262 0.000 0.814 77 A HN 0.692 nan 8.150 nan 0.000 0.446 78 Y N 1.121 121.356 120.300 -0.109 0.000 2.145 78 Y HA -0.224 4.332 4.550 0.009 0.000 0.286 78 Y C 1.901 177.762 175.900 -0.065 0.000 1.145 78 Y CA 2.073 60.102 58.100 -0.118 0.000 1.148 78 Y CB -0.198 38.200 38.460 -0.104 0.000 0.981 78 Y HN 0.341 nan 8.280 nan 0.000 0.507 79 D N 0.477 120.898 120.400 0.034 0.000 2.117 79 D HA -0.209 4.439 4.640 0.012 0.000 0.197 79 D C 2.322 178.576 176.300 -0.076 0.000 0.987 79 D CA 1.959 55.935 54.000 -0.040 0.000 0.829 79 D CB -0.378 40.465 40.800 0.073 0.000 0.961 79 D HN 0.477 nan 8.370 nan 0.000 0.460 80 I N 1.165 121.728 120.570 -0.012 0.000 2.179 80 I HA -0.259 3.919 4.170 0.012 0.000 0.242 80 I C 2.514 178.588 176.117 -0.072 0.000 1.088 80 I CA 1.015 62.314 61.300 -0.001 0.000 1.357 80 I CB -0.244 37.808 38.000 0.087 0.000 1.051 80 I HN -0.077 nan 8.210 nan 0.000 0.409 81 A N 0.192 122.946 122.820 -0.110 0.000 1.883 81 A HA -0.251 4.076 4.320 0.012 0.000 0.217 81 A C 2.299 179.780 177.584 -0.171 0.000 1.186 81 A CA 1.525 53.480 52.037 -0.136 0.000 0.624 81 A CB -0.553 18.314 19.000 -0.222 0.000 0.822 81 A HN 0.413 nan 8.150 nan 0.000 0.444 82 Q N -0.760 118.865 119.800 -0.292 0.000 2.050 82 Q HA -0.132 4.216 4.340 0.012 0.000 0.202 82 Q C 2.283 178.191 176.000 -0.152 0.000 0.980 82 Q CA 2.122 57.757 55.803 -0.280 0.000 0.840 82 Q CB -0.898 27.570 28.738 -0.450 0.000 0.898 82 Q HN 0.683 nan 8.270 nan 0.000 0.424 83 T N 1.587 116.065 114.554 -0.127 0.000 2.737 83 T HA -0.122 4.235 4.350 0.012 0.000 0.265 83 T C 1.922 176.578 174.700 -0.073 0.000 1.038 83 T CA 1.122 63.176 62.100 -0.077 0.000 1.144 83 T CB -0.074 68.761 68.868 -0.056 0.000 0.866 83 T HN 0.306 nan 8.240 nan 0.000 0.434 84 Q N 0.413 120.136 119.800 -0.129 0.000 2.123 84 Q HA 0.085 4.432 4.340 0.012 0.000 0.199 84 Q C 2.738 178.741 176.000 0.005 0.000 0.966 84 Q CA 1.128 56.803 55.803 -0.213 0.000 0.845 84 Q CB -0.248 28.231 28.738 -0.432 0.000 0.907 84 Q HN 0.525 nan 8.270 nan 0.000 0.439 85 A N 1.566 124.376 122.820 -0.017 0.000 1.902 85 A HA -0.244 4.083 4.320 0.012 0.000 0.217 85 A C 1.830 179.406 177.584 -0.013 0.000 1.181 85 A CA 1.830 53.870 52.037 0.006 0.000 0.623 85 A CB -0.666 18.334 19.000 -0.001 0.000 0.818 85 A HN 0.358 nan 8.150 nan 0.000 0.443 86 N N -0.327 118.354 118.700 -0.032 0.000 2.106 86 N HA -0.185 4.562 4.740 0.012 0.000 0.188 86 N C 1.911 177.380 175.510 -0.068 0.000 1.029 86 N CA 2.021 55.039 53.050 -0.053 0.000 0.848 86 N CB -0.333 38.124 38.487 -0.051 0.000 1.007 86 N HN 0.618 nan 8.380 nan 0.000 0.423 87 Q N -0.237 119.560 119.800 -0.005 0.000 2.124 87 Q HA -0.156 4.192 4.340 0.012 0.000 0.202 87 Q C 2.181 178.118 176.000 -0.105 0.000 0.977 87 Q CA 1.153 56.946 55.803 -0.015 0.000 0.850 87 Q CB -0.159 28.683 28.738 0.173 0.000 0.901 87 Q HN 0.387 nan 8.270 nan 0.000 0.429 88 R N 0.783 121.293 120.500 0.017 0.000 2.083 88 R HA -0.094 4.253 4.340 0.012 0.000 0.237 88 R C 1.090 177.280 176.300 -0.184 0.000 1.137 88 R CA 1.160 57.208 56.100 -0.088 0.000 0.951 88 R CB -0.585 29.727 30.300 0.019 0.000 0.851 88 R HN 0.224 nan 8.270 nan 0.000 0.434 93 G N 1.295 109.899 108.800 -0.326 0.000 2.422 93 G HA2 -0.213 3.755 3.960 0.012 0.000 0.218 93 G HA3 -0.213 3.755 3.960 0.012 0.000 0.218 93 G C 1.065 175.800 174.900 -0.276 0.000 1.146 93 G CA 0.874 45.802 45.100 -0.286 0.000 0.769 93 G HN 0.279 nan 8.290 nan 0.000 0.547 94 W N 0.745 121.749 121.300 -0.494 0.000 2.379 94 W HA 0.132 4.797 4.660 0.009 0.000 0.307 94 W C 2.534 178.444 176.519 -1.015 0.000 1.200 94 W CA 0.136 56.858 57.345 -1.038 0.000 1.297 94 W CB -1.318 27.374 29.460 -1.280 0.000 1.140 94 W HN 0.157 nan 8.180 nan 0.000 0.507 95 L N 0.011 121.084 121.223 -0.250 0.000 2.042 95 L HA -0.252 4.095 4.340 0.012 0.000 0.210 95 L C 2.229 179.107 176.870 0.015 0.000 1.076 95 L CA 1.907 56.759 54.840 0.020 0.000 0.749 95 L CB -0.932 41.154 42.059 0.045 0.000 0.893 95 L HN -0.073 nan 8.230 nan 0.000 0.432 96 D N 0.104 120.464 120.400 -0.067 0.000 2.097 96 D HA -0.219 4.428 4.640 0.012 0.000 0.195 96 D C 2.072 178.361 176.300 -0.018 0.000 0.989 96 D CA 1.043 55.022 54.000 -0.036 0.000 0.827 96 D CB 0.014 40.776 40.800 -0.062 0.000 0.966 96 D HN 0.089 nan 8.370 nan 0.000 0.456 97 L N -0.279 120.891 121.223 -0.090 0.000 2.083 97 L HA -0.087 4.260 4.340 0.012 0.000 0.209 97 L C 1.461 178.391 176.870 0.101 0.000 1.083 97 L CA 1.281 56.090 54.840 -0.051 0.000 0.752 97 L CB -0.502 41.470 42.059 -0.145 0.000 0.899 97 L HN 0.248 nan 8.230 nan 0.000 0.433 98 W N 0.023 121.357 121.300 0.056 0.000 3.180 98 W HA 0.418 5.085 4.660 0.012 0.000 0.254 98 W C 1.483 178.015 176.519 0.021 0.000 1.318 98 W CA 0.239 57.602 57.345 0.030 0.000 1.608 98 W CB -1.372 28.105 29.460 0.029 0.000 1.124 98 W HN 0.351 nan 8.180 nan 0.000 0.694 99 A N 0.525 123.468 122.820 0.204 0.000 2.687 99 A HA -0.233 4.095 4.320 0.012 0.000 0.299 99 A C -0.243 177.416 177.584 0.125 0.000 1.497 99 A CA 0.882 52.995 52.037 0.126 0.000 0.751 99 A CB -2.202 16.855 19.000 0.096 0.000 1.048 99 A HN 0.217 nan 8.150 nan 0.000 0.464 100 L N -0.575 120.740 121.223 0.154 0.000 2.329 100 L HA 0.524 4.871 4.340 0.012 0.000 0.279 100 L C -2.125 174.799 176.870 0.091 0.000 1.014 100 L CA -2.532 52.387 54.840 0.132 0.000 0.814 100 L CB 1.753 43.928 42.059 0.193 0.000 1.257 100 L HN 0.057 nan 8.230 nan 0.000 0.424 101 P HA 0.045 nan 4.420 nan 0.000 0.266 101 P C -0.106 177.220 177.300 0.043 0.000 1.195 101 P CA -0.011 63.117 63.100 0.046 0.000 0.768 101 P CB 0.646 32.370 31.700 0.040 0.000 0.838 102 K N 0.528 120.943 120.400 0.025 0.000 2.366 102 K HA 0.076 4.403 4.320 0.012 0.000 0.198 102 K C 0.067 176.677 176.600 0.016 0.000 1.044 102 K CA 0.585 56.880 56.287 0.013 0.000 0.973 102 K CB 0.196 32.692 32.500 -0.005 0.000 0.767 102 K HN 0.250 nan 8.250 nan 0.000 0.475 103 V N 0.500 120.428 119.914 0.023 0.000 2.540 103 V HA 0.227 4.355 4.120 0.012 0.000 0.302 103 V C -0.391 175.725 176.094 0.036 0.000 1.035 103 V CA -0.936 61.380 62.300 0.027 0.000 0.873 103 V CB 1.686 33.523 31.823 0.023 0.000 0.992 103 V HN -0.048 nan 8.190 nan 0.000 0.428 104 S N 2.153 117.879 115.700 0.044 0.000 2.593 104 S HA 0.389 4.866 4.470 0.012 0.000 0.297 104 S C 1.225 175.854 174.600 0.047 0.000 1.112 104 S CA 0.082 58.312 58.200 0.050 0.000 1.043 104 S CB 1.986 65.226 63.200 0.066 0.000 1.054 104 S HN 0.803 nan 8.310 nan 0.000 0.516 105 S N 1.757 117.483 115.700 0.043 0.000 2.453 105 S HA 0.026 4.504 4.470 0.012 0.000 0.231 105 S C 0.162 174.789 174.600 0.044 0.000 1.005 105 S CA 0.593 58.816 58.200 0.039 0.000 0.949 105 S CB -0.510 62.709 63.200 0.033 0.000 0.774 105 S HN 0.785 nan 8.310 nan 0.000 0.510 106 D N 2.909 123.342 120.400 0.056 0.000 2.455 106 D HA 0.226 4.874 4.640 0.012 0.000 0.241 106 D C -2.319 174.023 176.300 0.070 0.000 1.138 106 D CA -1.281 52.758 54.000 0.065 0.000 0.877 106 D CB 0.531 41.383 40.800 0.087 0.000 1.187 106 D HN 0.210 nan 8.370 nan 0.000 0.451 107 P HA 0.072 nan 4.420 nan 0.000 0.265 107 P C -2.284 175.065 177.300 0.082 0.000 1.187 107 P CA -0.690 62.444 63.100 0.057 0.000 0.766 107 P CB -0.125 31.597 31.700 0.036 0.000 0.820 131 T N -0.701 113.893 114.554 0.066 0.000 2.828 131 T HA 0.381 4.739 4.350 0.012 0.000 0.290 131 T C 0.474 175.211 174.700 0.062 0.000 1.019 131 T CA 0.476 62.613 62.100 0.062 0.000 1.031 131 T CB 0.561 69.467 68.868 0.064 0.000 1.001 131 T HN 0.455 nan 8.240 nan 0.000 0.531 132 D N 1.218 121.649 120.400 0.052 0.000 2.158 132 D HA -0.117 4.531 4.640 0.012 0.000 0.197 132 D C 2.295 178.628 176.300 0.056 0.000 0.995 132 D CA 1.762 55.791 54.000 0.048 0.000 0.846 132 D CB -0.707 40.115 40.800 0.037 0.000 0.941 132 D HN 0.771 nan 8.370 nan 0.000 0.456 133 A N 0.920 123.776 122.820 0.059 0.000 1.930 133 A HA -0.127 4.200 4.320 0.012 0.000 0.217 133 A C 1.336 178.977 177.584 0.095 0.000 1.175 133 A CA 0.815 52.889 52.037 0.061 0.000 0.627 133 A CB -0.263 18.769 19.000 0.054 0.000 0.815 133 A HN 0.198 nan 8.150 nan 0.000 0.443 137 K N 1.424 121.847 120.400 0.038 0.000 2.032 137 K HA -0.121 4.206 4.320 0.012 0.000 0.209 137 K C 2.082 178.648 176.600 -0.056 0.000 1.048 137 K CA 1.681 57.932 56.287 -0.060 0.000 0.927 137 K CB -0.126 32.275 32.500 -0.164 0.000 0.712 137 K HN 0.168 nan 8.250 nan 0.000 0.441 138 L N 0.972 122.270 121.223 0.124 0.000 2.043 138 L HA -0.107 4.241 4.340 0.012 0.000 0.212 138 L C 2.134 179.060 176.870 0.093 0.000 1.075 138 L CA 2.428 57.394 54.840 0.209 0.000 0.752 138 L CB -1.083 41.157 42.059 0.302 0.000 0.891 138 L HN 0.325 nan 8.230 nan 0.000 0.432 139 G N -2.433 106.407 108.800 0.067 0.000 2.509 139 G HA2 -0.227 3.740 3.960 0.012 0.000 0.218 139 G HA3 -0.227 3.740 3.960 0.012 0.000 0.218 139 G C 1.413 176.320 174.900 0.013 0.000 1.124 139 G CA 1.061 46.185 45.100 0.039 0.000 0.776 139 G HN 0.552 nan 8.290 nan 0.000 0.547 140 T N -1.592 112.958 114.554 -0.007 0.000 3.065 140 T HA 0.376 4.733 4.350 0.012 0.000 0.252 140 T C 1.041 175.721 174.700 -0.034 0.000 1.099 140 T CA -0.298 61.787 62.100 -0.025 0.000 1.063 140 T CB -0.009 68.834 68.868 -0.042 0.000 0.948 140 T HN 0.073 nan 8.240 nan 0.000 0.506 141 L N 1.419 122.622 121.223 -0.035 0.000 2.439 141 L HA 0.559 4.906 4.340 0.012 0.000 0.259 141 L C -0.098 176.766 176.870 -0.009 0.000 1.129 141 L CA -0.816 54.004 54.840 -0.033 0.000 0.803 141 L CB 0.663 42.699 42.059 -0.040 0.000 1.161 141 L HN 0.200 nan 8.230 nan 0.000 0.462 142 D N -0.174 120.221 120.400 -0.008 0.000 2.601 142 D HA 0.412 5.060 4.640 0.012 0.000 0.230 142 D C 0.301 176.601 176.300 0.000 0.000 1.106 142 D CA 0.398 54.395 54.000 -0.005 0.000 0.873 142 D CB 2.243 43.037 40.800 -0.009 0.000 1.515 142 D HN 0.710 nan 8.370 nan 0.000 0.468 143 G N 1.935 110.734 108.800 -0.003 0.000 2.652 143 G HA2 -0.416 3.552 3.960 0.012 0.000 0.318 143 G HA3 -0.416 3.552 3.960 0.012 0.000 0.318 143 G C 1.081 175.987 174.900 0.011 0.000 1.295 143 G CA 1.118 46.217 45.100 -0.001 0.000 0.999 143 G HN 0.591 nan 8.290 nan 0.000 0.548 144 K N 0.085 120.493 120.400 0.013 0.000 2.097 144 K HA -0.080 4.248 4.320 0.012 0.000 0.206 144 K C 2.788 179.413 176.600 0.041 0.000 1.049 144 K CA 2.068 58.370 56.287 0.025 0.000 0.933 144 K CB -0.257 32.255 32.500 0.019 0.000 0.717 144 K HN 0.642 nan 8.250 nan 0.000 0.442 145 Q N -0.460 119.360 119.800 0.032 0.000 2.084 145 Q HA -0.146 4.202 4.340 0.012 0.000 0.202 145 Q C 2.115 178.164 176.000 0.081 0.000 0.978 145 Q CA 1.437 57.265 55.803 0.042 0.000 0.844 145 Q CB -0.120 28.622 28.738 0.007 0.000 0.898 145 Q HN 0.404 nan 8.270 nan 0.000 0.426 146 A N 1.286 124.146 122.820 0.067 0.000 1.902 146 A HA -0.233 4.094 4.320 0.012 0.000 0.217 146 A C 1.820 179.494 177.584 0.149 0.000 1.181 146 A CA 1.534 53.634 52.037 0.105 0.000 0.623 146 A CB -0.404 18.626 19.000 0.050 0.000 0.818 146 A HN 0.340 nan 8.150 nan 0.000 0.443 147 E N -0.416 119.843 120.200 0.099 0.000 2.038 147 E HA -0.149 4.208 4.350 0.012 0.000 0.195 147 E C 1.984 178.686 176.600 0.170 0.000 1.000 147 E CA 1.460 57.930 56.400 0.117 0.000 0.803 147 E CB -0.341 29.399 29.700 0.066 0.000 0.750 147 E HN 0.360 nan 8.360 nan 0.000 0.448 148 V N 0.477 120.472 119.914 0.136 0.000 2.295 148 V HA -0.274 3.854 4.120 0.012 0.000 0.246 148 V C 2.033 178.219 176.094 0.154 0.000 1.049 148 V CA 1.874 64.248 62.300 0.123 0.000 1.024 148 V CB -0.518 31.368 31.823 0.104 0.000 0.648 148 V HN 0.308 nan 8.190 nan 0.000 0.447 149 Y N -0.458 119.880 120.300 0.062 0.000 2.200 149 Y HA -0.275 4.283 4.550 0.013 0.000 0.290 149 Y C 2.424 178.365 175.900 0.068 0.000 1.137 149 Y CA 1.708 59.840 58.100 0.052 0.000 1.163 149 Y CB -0.541 37.948 38.460 0.049 0.000 0.988 149 Y HN 0.392 nan 8.280 nan 0.000 0.518 150 Y N 0.034 120.351 120.300 0.029 0.000 2.128 150 Y HA -0.275 4.282 4.550 0.011 0.000 0.284 150 Y C 2.065 177.903 175.900 -0.104 0.000 1.154 150 Y CA 2.027 60.095 58.100 -0.054 0.000 1.149 150 Y CB -0.715 37.738 38.460 -0.011 0.000 0.976 150 Y HN 0.110 nan 8.280 nan 0.000 0.505 151 L N 0.002 121.177 121.223 -0.081 0.000 2.083 151 L HA -0.276 4.071 4.340 0.012 0.000 0.209 151 L C 2.545 179.287 176.870 -0.214 0.000 1.083 151 L CA 1.729 56.462 54.840 -0.178 0.000 0.752 151 L CB -0.623 41.430 42.059 -0.010 0.000 0.899 151 L HN 0.326 nan 8.230 nan 0.000 0.433 152 Q N -0.317 119.380 119.800 -0.172 0.000 2.046 152 Q HA -0.051 4.297 4.340 0.012 0.000 0.200 152 Q C 1.048 176.915 176.000 -0.221 0.000 0.975 152 Q CA 0.702 56.407 55.803 -0.165 0.000 0.836 152 Q CB -0.049 28.598 28.738 -0.152 0.000 0.896 152 Q HN 0.396 nan 8.270 nan 0.000 0.428 156 E N 1.595 121.796 120.200 0.003 0.000 2.077 156 E HA -0.108 4.249 4.350 0.012 0.000 0.193 156 E C 1.772 178.430 176.600 0.096 0.000 0.989 156 E CA 1.153 57.572 56.400 0.033 0.000 0.800 156 E CB -0.377 29.343 29.700 0.034 0.000 0.746 156 E HN 0.560 nan 8.360 nan 0.000 0.452 157 H N 0.165 119.248 119.070 0.021 0.000 2.321 157 H HA -0.136 4.427 4.556 0.011 0.000 0.300 157 H C 1.975 177.496 175.328 0.322 0.000 1.087 157 H CA 1.718 57.834 56.048 0.113 0.000 1.319 157 H CB 0.200 29.961 29.762 -0.002 0.000 1.379 157 H HN 0.206 nan 8.280 nan 0.000 0.501 158 H N 0.449 119.631 119.070 0.188 0.000 2.352 158 H HA -0.049 4.514 4.556 0.012 0.000 0.299 158 H C 2.584 177.967 175.328 0.091 0.000 1.097 158 H CA 1.187 57.317 56.048 0.137 0.000 1.311 158 H CB -0.099 29.711 29.762 0.081 0.000 1.377 158 H HN 0.282 nan 8.280 nan 0.000 0.504 159 R N -0.587 120.025 120.500 0.187 0.000 2.083 159 R HA -0.100 4.248 4.340 0.012 0.000 0.237 159 R C 2.555 178.901 176.300 0.078 0.000 1.137 159 R CA 1.195 57.353 56.100 0.097 0.000 0.951 159 R CB -0.664 29.661 30.300 0.042 0.000 0.851 159 R HN 0.398 nan 8.270 nan 0.000 0.434 160 G N 0.130 108.972 108.800 0.071 0.000 2.418 160 G HA2 -0.222 3.745 3.960 0.012 0.000 0.217 160 G HA3 -0.222 3.745 3.960 0.012 0.000 0.217 160 G C 1.521 176.413 174.900 -0.012 0.000 1.158 160 G CA 0.849 45.977 45.100 0.046 0.000 0.771 160 G HN 0.464 nan 8.290 nan 0.000 0.545 161 G N 0.424 109.194 108.800 -0.050 0.000 2.440 161 G HA2 -0.173 3.794 3.960 0.012 0.000 0.218 161 G HA3 -0.173 3.794 3.960 0.012 0.000 0.218 161 G C 1.788 176.703 174.900 0.025 0.000 1.154 161 G CA 1.236 46.261 45.100 -0.125 0.000 0.767 161 G HN 0.322 nan 8.290 nan 0.000 0.552 162 V N 0.841 120.791 119.914 0.060 0.000 2.295 162 V HA -0.091 4.036 4.120 0.012 0.000 0.246 162 V C 1.774 177.919 176.094 0.086 0.000 1.049 162 V CA 1.574 63.916 62.300 0.070 0.000 1.024 162 V CB -0.696 31.167 31.823 0.066 0.000 0.648 162 V HN 0.614 nan 8.190 nan 0.000 0.447 166 K N 0.580 120.954 120.400 -0.042 0.000 2.103 166 K HA -0.094 4.233 4.320 0.012 0.000 0.207 166 K C 1.984 178.526 176.600 -0.096 0.000 1.048 166 K CA 1.500 57.741 56.287 -0.076 0.000 0.930 166 K CB -0.261 32.195 32.500 -0.074 0.000 0.716 166 K HN 0.501 nan 8.250 nan 0.000 0.444 167 G N 0.865 109.606 108.800 -0.098 0.000 2.418 167 G HA2 -0.318 3.649 3.960 0.012 0.000 0.217 167 G HA3 -0.318 3.649 3.960 0.012 0.000 0.217 167 G C 1.696 176.679 174.900 0.139 0.000 1.158 167 G CA 0.991 46.071 45.100 -0.034 0.000 0.771 167 G HN 0.440 nan 8.290 nan 0.000 0.545 168 c N 0.067 118.675 118.600 0.013 0.000 2.440 168 c HA 0.059 4.636 4.570 0.012 0.000 0.278 168 c C 3.059 177.010 174.090 -0.230 0.000 1.295 168 c CA 1.001 57.144 56.329 -0.309 0.000 1.738 168 c CB -0.986 40.761 42.510 -1.272 0.000 1.987 168 c HN 0.239 nan 8.230 nan 0.000 0.492 169 V N 0.933 120.731 119.914 -0.193 0.000 2.392 169 V HA -0.241 3.886 4.120 0.012 0.000 0.249 169 V C 2.534 178.580 176.094 -0.079 0.000 1.059 169 V CA 2.538 64.764 62.300 -0.124 0.000 1.051 169 V CB -0.867 30.902 31.823 -0.090 0.000 0.658 169 V HN 0.692 nan 8.190 nan 0.000 0.455 170 E N -0.122 120.043 120.200 -0.058 0.000 2.072 170 E HA -0.168 4.190 4.350 0.012 0.000 0.190 170 E C 2.361 178.950 176.600 -0.018 0.000 0.982 170 E CA 1.134 57.513 56.400 -0.035 0.000 0.803 170 E CB 0.098 29.778 29.700 -0.033 0.000 0.755 170 E HN 0.543 nan 8.360 nan 0.000 0.453 171 R N -0.840 119.668 120.500 0.012 0.000 2.287 171 R HA 0.228 4.575 4.340 0.012 0.000 0.197 171 R C 0.723 177.023 176.300 0.000 0.000 0.900 171 R CA -0.150 55.977 56.100 0.047 0.000 1.052 171 R CB 0.329 30.732 30.300 0.172 0.000 1.117 171 R HN 0.100 nan 8.270 nan 0.000 0.568 172 c N 1.395 119.959 118.600 -0.060 0.000 2.703 172 c HA 0.031 4.609 4.570 0.012 0.000 0.411 172 c C 2.153 176.181 174.090 -0.103 0.000 1.290 172 c CA 0.398 56.658 56.329 -0.116 0.000 2.054 172 c CB 1.025 43.423 42.510 -0.187 0.000 2.732 172 c HN 0.583 nan 8.230 nan 0.000 0.650 173 T N -1.746 112.735 114.554 -0.122 0.000 2.955 173 T HA 0.105 4.462 4.350 0.012 0.000 0.251 173 T C 0.140 174.758 174.700 -0.137 0.000 1.002 173 T CA 0.090 62.118 62.100 -0.120 0.000 0.970 173 T CB -0.107 68.685 68.868 -0.125 0.000 1.091 173 T HN 0.367 nan 8.240 nan 0.000 0.495 174 V N 2.827 122.645 119.914 -0.160 0.000 2.455 174 V HA 0.512 4.640 4.120 0.012 0.000 0.273 174 V C 1.959 177.962 176.094 -0.150 0.000 1.045 174 V CA 0.077 62.277 62.300 -0.166 0.000 0.976 174 V CB 0.630 32.351 31.823 -0.171 0.000 0.993 174 V HN 0.551 nan 8.190 nan 0.000 0.475 175 G N 3.722 112.444 108.800 -0.129 0.000 2.446 175 G HA2 -0.197 3.770 3.960 0.012 0.000 0.217 175 G HA3 -0.197 3.770 3.960 0.012 0.000 0.217 175 G C 1.516 176.356 174.900 -0.100 0.000 1.168 175 G CA 1.244 46.285 45.100 -0.098 0.000 0.771 175 G HN 0.590 nan 8.290 nan 0.000 0.551 176 V N 0.373 120.195 119.914 -0.153 0.000 2.490 176 V HA -0.099 4.029 4.120 0.012 0.000 0.250 176 V C 2.527 178.572 176.094 -0.081 0.000 1.061 176 V CA 2.769 64.997 62.300 -0.120 0.000 1.064 176 V CB -0.068 31.655 31.823 -0.166 0.000 0.670 176 V HN 0.615 nan 8.190 nan 0.000 0.461 177 E N -0.417 119.638 120.200 -0.242 0.000 2.072 177 E HA -0.223 4.134 4.350 0.012 0.000 0.190 177 E C 2.295 178.898 176.600 0.005 0.000 0.982 177 E CA 1.205 57.598 56.400 -0.012 0.000 0.803 177 E CB -0.085 29.598 29.700 -0.028 0.000 0.755 177 E HN 0.614 nan 8.360 nan 0.000 0.453 178 K N 0.198 120.550 120.400 -0.079 0.000 2.032 178 K HA -0.158 4.170 4.320 0.012 0.000 0.209 178 K C 2.326 178.897 176.600 -0.049 0.000 1.048 178 K CA 1.490 57.718 56.287 -0.099 0.000 0.927 178 K CB -0.102 32.343 32.500 -0.092 0.000 0.712 178 K HN 0.065 nan 8.250 nan 0.000 0.441 179 R N 0.459 120.954 120.500 -0.009 0.000 2.092 179 R HA -0.105 4.243 4.340 0.012 0.000 0.231 179 R C 2.369 178.706 176.300 0.061 0.000 1.119 179 R CA 0.842 56.955 56.100 0.021 0.000 0.970 179 R CB -0.392 29.924 30.300 0.028 0.000 0.864 179 R HN 0.103 nan 8.270 nan 0.000 0.440 180 L N 0.888 122.184 121.223 0.122 0.000 2.017 180 L HA -0.139 4.208 4.340 0.012 0.000 0.208 180 L C 2.341 179.297 176.870 0.144 0.000 1.073 180 L CA 1.944 56.892 54.840 0.181 0.000 0.745 180 L CB -0.606 41.651 42.059 0.330 0.000 0.894 180 L HN 0.128 nan 8.230 nan 0.000 0.432 181 A N -0.504 122.364 122.820 0.081 0.000 1.883 181 A HA -0.278 4.049 4.320 0.012 0.000 0.217 181 A C 2.532 180.118 177.584 0.003 0.000 1.186 181 A CA 1.943 53.975 52.037 -0.008 0.000 0.624 181 A CB -0.730 18.064 19.000 -0.343 0.000 0.822 181 A HN 0.501 nan 8.150 nan 0.000 0.444 182 R N -0.061 120.431 120.500 -0.013 0.000 2.091 182 R HA -0.075 4.272 4.340 0.012 0.000 0.238 182 R C 1.446 177.760 176.300 0.023 0.000 1.136 182 R CA 1.139 57.238 56.100 -0.003 0.000 0.959 182 R CB -0.791 29.504 30.300 -0.008 0.000 0.856 182 R HN 0.492 nan 8.270 nan 0.000 0.437 186 E N 1.955 122.168 120.200 0.022 0.000 2.031 186 E HA -0.194 4.163 4.350 0.012 0.000 0.193 186 E C 2.169 178.784 176.600 0.025 0.000 0.994 186 E CA 2.031 58.445 56.400 0.024 0.000 0.800 186 E CB -0.180 29.535 29.700 0.024 0.000 0.752 186 E HN 0.746 nan 8.360 nan 0.000 0.447 187 S N 0.883 116.594 115.700 0.019 0.000 2.368 187 S HA -0.212 4.265 4.470 0.012 0.000 0.224 187 S C 2.082 176.684 174.600 0.004 0.000 1.029 187 S CA 0.972 59.182 58.200 0.017 0.000 0.988 187 S CB -0.191 63.016 63.200 0.012 0.000 0.838 187 S HN 0.040 nan 8.310 nan 0.000 0.462 188 Q N 1.374 121.139 119.800 -0.060 0.000 2.084 188 Q HA 0.038 4.386 4.340 0.012 0.000 0.202 188 Q C 2.251 178.294 176.000 0.072 0.000 0.978 188 Q CA 1.877 57.597 55.803 -0.139 0.000 0.844 188 Q CB -0.413 28.185 28.738 -0.233 0.000 0.898 188 Q HN 0.760 nan 8.270 nan 0.000 0.426 189 E N -0.703 119.528 120.200 0.052 0.000 2.077 189 E HA -0.175 4.182 4.350 0.012 0.000 0.193 189 E C 1.978 178.623 176.600 0.076 0.000 0.989 189 E CA 1.128 57.569 56.400 0.069 0.000 0.800 189 E CB -0.169 29.559 29.700 0.047 0.000 0.746 189 E HN 0.218 nan 8.360 nan 0.000 0.452 190 S N 0.635 116.375 115.700 0.066 0.000 2.368 190 S HA -0.215 4.263 4.470 0.012 0.000 0.225 190 S C 1.821 176.472 174.600 0.085 0.000 1.030 190 S CA 1.368 59.606 58.200 0.064 0.000 0.999 190 S CB -0.093 63.139 63.200 0.053 0.000 0.844 190 S HN 0.218 nan 8.310 nan 0.000 0.459 191 E N 0.175 120.453 120.200 0.130 0.000 2.150 191 E HA -0.045 4.313 4.350 0.012 0.000 0.193 191 E C 2.013 178.686 176.600 0.123 0.000 0.985 191 E CA 1.171 57.667 56.400 0.159 0.000 0.814 191 E CB -0.198 29.676 29.700 0.289 0.000 0.752 191 E HN 0.576 nan 8.360 nan 0.000 0.466 192 I N 0.914 121.579 120.570 0.158 0.000 2.179 192 I HA -0.307 3.870 4.170 0.012 0.000 0.242 192 I C 2.444 178.590 176.117 0.048 0.000 1.088 192 I CA 1.224 62.575 61.300 0.084 0.000 1.357 192 I CB -0.196 37.865 38.000 0.102 0.000 1.051 192 I HN 0.040 nan 8.210 nan 0.000 0.409 193 R N 0.150 120.683 120.500 0.055 0.000 2.081 193 R HA -0.117 4.230 4.340 0.012 0.000 0.235 193 R C 1.186 177.506 176.300 0.034 0.000 1.131 193 R CA 0.693 56.817 56.100 0.040 0.000 0.960 193 R CB -0.609 29.715 30.300 0.040 0.000 0.856 193 R HN 0.176 nan 8.270 nan 0.000 0.436 197 D N 1.014 121.426 120.400 0.020 0.000 2.097 197 D HA -0.068 4.579 4.640 0.012 0.000 0.197 197 D C 1.931 178.244 176.300 0.021 0.000 0.984 197 D CA 1.461 55.473 54.000 0.020 0.000 0.826 197 D CB -0.207 40.605 40.800 0.021 0.000 0.973 197 D HN 0.500 nan 8.370 nan 0.000 0.460 198 L N 0.216 121.453 121.223 0.024 0.000 2.042 198 L HA -0.162 4.185 4.340 0.012 0.000 0.210 198 L C 2.555 179.442 176.870 0.029 0.000 1.076 198 L CA 0.629 55.486 54.840 0.028 0.000 0.749 198 L CB -0.376 41.706 42.059 0.037 0.000 0.893 198 L HN 0.054 nan 8.230 nan 0.000 0.432 199 L N -0.386 120.852 121.223 0.025 0.000 1.994 199 L HA -0.222 4.125 4.340 0.012 0.000 0.208 199 L C 2.914 179.798 176.870 0.024 0.000 1.071 199 L CA 1.399 56.254 54.840 0.026 0.000 0.745 199 L CB -0.714 41.356 42.059 0.019 0.000 0.892 199 L HN 0.238 nan 8.230 nan 0.000 0.431 200 A N -0.254 122.578 122.820 0.021 0.000 1.908 200 A HA -0.265 4.063 4.320 0.012 0.000 0.218 200 A C 2.130 179.725 177.584 0.018 0.000 1.181 200 A CA 1.973 54.021 52.037 0.019 0.000 0.627 200 A CB -0.586 18.424 19.000 0.018 0.000 0.818 200 A HN 0.492 nan 8.150 nan 0.000 0.445 201 E N -0.897 119.314 120.200 0.019 0.000 2.265 201 E HA -0.131 4.226 4.350 0.012 0.000 0.196 201 E C 1.652 178.263 176.600 0.018 0.000 0.996 201 E CA 0.774 57.184 56.400 0.017 0.000 0.832 201 E CB -0.067 29.643 29.700 0.017 0.000 0.756 201 E HN 0.516 nan 8.360 nan 0.000 0.491 202 R N -0.653 119.860 120.500 0.022 0.000 2.388 202 R HA 0.121 4.468 4.340 0.012 0.000 0.247 202 R C 0.662 176.976 176.300 0.022 0.000 0.931 202 R CA 0.414 56.528 56.100 0.023 0.000 1.082 202 R CB 0.771 31.090 30.300 0.031 0.000 1.135 202 R HN 0.164 nan 8.270 nan 0.000 0.525 203 G N 0.189 109.000 108.800 0.019 0.000 2.176 203 G HA2 -0.268 3.699 3.960 0.012 0.000 0.252 203 G HA3 -0.268 3.699 3.960 0.012 0.000 0.252 203 G C -0.032 174.879 174.900 0.019 0.000 1.024 203 G CA 0.235 45.344 45.100 0.016 0.000 0.755 203 G HN 0.535 nan 8.290 nan 0.000 0.507 204 A N -0.854 121.980 122.820 0.023 0.000 2.504 204 A HA 1.036 5.363 4.320 0.012 0.000 0.285 204 A C -0.095 177.505 177.584 0.026 0.000 1.261 204 A CA 0.160 52.213 52.037 0.027 0.000 0.741 204 A CB 1.453 20.476 19.000 0.037 0.000 1.327 204 A HN 1.296 nan 8.150 nan 0.000 0.441 205 K N -0.297 120.121 120.400 0.030 0.000 2.466 205 K HA 0.580 4.907 4.320 0.012 0.000 0.277 205 K C -0.558 176.063 176.600 0.035 0.000 1.039 205 K CA -0.702 55.603 56.287 0.031 0.000 0.904 205 K CB 0.967 33.487 32.500 0.034 0.000 1.506 205 K HN 0.700 nan 8.250 nan 0.000 0.441 206 E N 0.341 120.564 120.200 0.038 0.000 2.467 206 E HA 0.055 4.412 4.350 0.012 0.000 0.264 206 E C 0.117 176.755 176.600 0.063 0.000 1.020 206 E CA 0.230 56.655 56.400 0.042 0.000 0.945 206 E CB 0.305 30.035 29.700 0.049 0.000 0.942 206 E HN 0.655 nan 8.360 nan 0.000 0.449 207 G N 2.251 111.082 108.800 0.051 0.000 2.474 207 G HA2 -0.087 3.880 3.960 0.012 0.000 0.233 207 G HA3 -0.087 3.880 3.960 0.012 0.000 0.233 207 G C -0.792 174.142 174.900 0.057 0.000 1.278 207 G CA -0.061 45.047 45.100 0.013 0.000 0.861 207 G HN 0.688 nan 8.290 nan 0.000 0.567 208 H N 1.392 120.398 119.070 -0.107 0.000 2.597 208 H HA 0.387 4.950 4.556 0.012 0.000 0.303 208 H C 0.366 175.599 175.328 -0.158 0.000 1.057 208 H CA -0.557 55.459 56.048 -0.052 0.000 1.261 208 H CB 0.014 29.760 29.762 -0.026 0.000 1.397 208 H HN 0.589 nan 8.280 nan 0.000 0.461 209 H N 0.000 118.861 119.070 -0.349 0.000 2.539 209 H HA 0.000 4.563 4.556 0.012 0.000 0.296 209 H CA 0.000 55.898 56.048 -0.249 0.000 1.023 209 H CB 0.000 29.681 29.762 -0.135 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496