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 3pe5_1_A DATA FIRST_RESID 101 DATA SEQUENCE TLIKDPXVLN IXLFGSDERP GETGYGRSDT XXLLSIDNRN KKLKLTSFXR DATA SEQUENCE DTYVNVPEWG DTKLTHAYSY GGPALAIETI ERNFGIDIDR YAVVYFDTFP DATA SEQUENCE GIVDTLGGIE VEXTQTEADV XNESVGPEFA NFTEGKNTLN GATALVYVRI DATA SEQUENCE RYGVGDDFGR TQRQRDFXLQ VLNKVKGTRD VGTLLTLLTK ILPGVTTNIS DATA SEQUENCE VNEXAGLAGG AISSYXDYPX YQFRLPEDGA FSAVDVDAGN VLAIDDWDAA DATA SEQUENCE REHLQRFIYE DTVDPIYGPS TETYGSE 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 101 T HA 0.000 nan 4.350 nan 0.000 0.228 101 T C 0.000 174.696 174.700 -0.006 0.000 1.109 101 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 101 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 102 L N 3.575 124.798 121.223 -0.000 0.000 2.350 102 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 102 L C 0.148 177.000 176.870 -0.030 0.000 1.099 102 L CA -1.143 53.705 54.840 0.013 0.000 0.808 102 L CB 0.904 42.984 42.059 0.034 0.000 1.149 102 L HN 0.276 nan 8.230 nan 0.000 0.442 103 I N 3.380 123.918 120.570 -0.053 0.000 2.533 103 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 103 I C 0.178 176.138 176.117 -0.262 0.000 1.109 103 I CA 0.368 61.531 61.300 -0.229 0.000 1.412 103 I CB 0.244 38.031 38.000 -0.355 0.000 1.396 103 I HN 0.604 nan 8.210 nan 0.000 0.543 104 K N 4.748 124.993 120.400 -0.258 0.000 2.652 104 K HA 0.267 4.586 4.320 -0.001 0.000 0.249 104 K C -1.548 175.019 176.600 -0.054 0.000 0.986 104 K CA -0.485 55.749 56.287 -0.088 0.000 0.867 104 K CB 1.480 33.974 32.500 -0.010 0.000 1.201 104 K HN 0.480 nan 8.250 nan 0.000 0.450 105 D N 5.147 125.601 120.400 0.090 0.000 2.344 105 D HA 0.387 5.026 4.640 -0.001 0.000 0.239 105 D C -2.277 174.100 176.300 0.128 0.000 1.064 105 D CA -1.852 52.229 54.000 0.135 0.000 0.829 105 D CB 1.768 42.746 40.800 0.298 0.000 1.129 105 D HN 0.225 nan 8.370 nan 0.000 0.506 109 L N 4.771 125.985 121.223 -0.016 0.000 2.265 109 L HA 0.616 4.955 4.340 -0.001 0.000 0.289 109 L C -0.181 176.684 176.870 -0.008 0.000 1.033 109 L CA -0.431 54.407 54.840 -0.003 0.000 0.814 109 L CB 1.344 43.383 42.059 -0.033 0.000 1.203 109 L HN 0.534 nan 8.230 nan 0.000 0.423 110 N N 4.992 123.715 118.700 0.038 0.000 2.457 110 N HA 0.589 5.328 4.740 -0.001 0.000 0.250 110 N C -0.535 175.010 175.510 0.058 0.000 0.982 110 N CA -0.133 52.946 53.050 0.048 0.000 0.941 110 N CB 1.748 40.290 38.487 0.092 0.000 1.120 110 N HN 0.442 nan 8.380 nan 0.000 0.505 114 F N 0.713 120.713 119.950 0.085 0.000 2.444 114 F HA 0.681 5.207 4.527 -0.001 0.000 0.342 114 F C 0.949 176.751 175.800 0.003 0.000 1.121 114 F CA -0.630 57.377 58.000 0.012 0.000 0.997 114 F CB 2.181 41.169 39.000 -0.020 0.000 1.130 114 F HN 0.402 nan 8.300 nan 0.000 0.454 115 G N 1.203 110.123 108.800 0.199 0.000 2.329 115 G HA2 0.447 4.406 3.960 -0.001 0.000 0.309 115 G HA3 0.447 4.406 3.960 -0.001 0.000 0.309 115 G C -1.001 173.933 174.900 0.058 0.000 1.110 115 G CA -0.436 44.843 45.100 0.298 0.000 0.923 115 G HN 0.587 nan 8.290 nan 0.000 0.430 116 S N 1.230 116.854 115.700 -0.127 0.000 2.557 116 S HA 0.374 4.843 4.470 -0.001 0.000 0.291 116 S C -0.859 173.422 174.600 -0.531 0.000 1.116 116 S CA -0.697 57.304 58.200 -0.331 0.000 0.992 116 S CB 2.057 65.172 63.200 -0.141 0.000 1.028 116 S HN 0.423 nan 8.310 nan 0.000 0.484 117 D N 3.098 123.015 120.400 -0.806 0.000 2.615 117 D HA 0.260 4.900 4.640 -0.001 0.000 0.236 117 D C -0.331 175.821 176.300 -0.245 0.000 1.233 117 D CA 0.126 53.736 54.000 -0.650 0.000 0.829 117 D CB 0.137 40.414 40.800 -0.871 0.000 1.024 117 D HN 0.683 nan 8.370 nan 0.000 0.490 118 E N 0.987 121.127 120.200 -0.099 0.000 2.646 118 E HA 0.101 4.451 4.350 -0.001 0.000 0.336 118 E C -0.475 176.139 176.600 0.024 0.000 1.027 118 E CA -0.645 55.726 56.400 -0.048 0.000 0.765 118 E CB 0.564 30.240 29.700 -0.041 0.000 1.545 118 E HN 0.105 nan 8.360 nan 0.000 0.382 119 R N 2.437 122.831 120.500 -0.178 0.000 2.784 119 R HA 0.222 4.561 4.340 -0.001 0.000 0.266 119 R C -2.272 173.973 176.300 -0.093 0.000 1.044 119 R CA -1.530 54.370 56.100 -0.334 0.000 1.151 119 R CB -0.645 29.273 30.300 -0.637 0.000 1.037 119 R HN 0.195 nan 8.270 nan 0.000 0.478 120 P HA -0.083 nan 4.420 nan 0.000 0.259 120 P C 0.617 177.876 177.300 -0.069 0.000 1.163 120 P CA 0.737 63.819 63.100 -0.031 0.000 0.760 120 P CB 0.290 31.960 31.700 -0.050 0.000 0.762 121 G N 2.678 111.443 108.800 -0.059 0.000 2.848 121 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.208 121 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.208 121 G C 0.516 175.372 174.900 -0.073 0.000 1.152 121 G CA 0.087 45.151 45.100 -0.060 0.000 0.789 121 G HN 0.656 nan 8.290 nan 0.000 0.531 122 E N -1.804 118.338 120.200 -0.097 0.000 4.174 122 E HA -0.204 4.146 4.350 -0.001 0.000 0.374 122 E C 0.672 177.208 176.600 -0.107 0.000 0.582 122 E CA 1.173 57.514 56.400 -0.098 0.000 1.359 122 E CB -1.823 27.834 29.700 -0.072 0.000 1.820 122 E HN 0.585 nan 8.360 nan 0.000 0.388 123 T N -1.001 113.491 114.554 -0.104 0.000 2.771 123 T HA 0.640 4.990 4.350 -0.001 0.000 0.281 123 T C 0.640 175.240 174.700 -0.167 0.000 0.982 123 T CA 0.254 62.280 62.100 -0.123 0.000 0.978 123 T CB 1.828 70.649 68.868 -0.078 0.000 0.930 123 T HN 0.888 nan 8.240 nan 0.000 0.447 124 G N 2.494 111.108 108.800 -0.310 0.000 2.512 124 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.210 124 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.210 124 G C -0.460 174.061 174.900 -0.632 0.000 1.295 124 G CA -0.045 44.800 45.100 -0.424 0.000 0.934 124 G HN 0.779 nan 8.290 nan 0.000 0.554 125 Y N 1.162 121.429 120.300 -0.056 0.000 2.666 125 Y HA 0.468 5.018 4.550 -0.001 0.000 0.260 125 Y C 1.779 177.696 175.900 0.028 0.000 1.089 125 Y CA 1.101 59.138 58.100 -0.106 0.000 1.246 125 Y CB 0.714 38.987 38.460 -0.312 0.000 1.353 125 Y HN 2.120 nan 8.280 nan 0.000 0.558 126 G N 1.775 110.679 108.800 0.174 0.000 2.552 126 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 126 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 126 G C -0.301 174.788 174.900 0.314 0.000 1.234 126 G CA -0.146 45.069 45.100 0.193 0.000 0.944 126 G HN 0.273 nan 8.290 nan 0.000 0.568 127 R N -1.055 119.606 120.500 0.268 0.000 2.668 127 R HA 0.631 4.971 4.340 -0.001 0.000 0.272 127 R C -1.135 175.005 176.300 -0.268 0.000 1.019 127 R CA -0.016 56.143 56.100 0.099 0.000 0.894 127 R CB 2.147 32.459 30.300 0.020 0.000 1.228 127 R HN 0.935 nan 8.270 nan 0.000 0.460 128 S N 0.806 116.134 115.700 -0.620 0.000 2.775 128 S HA 0.185 4.654 4.470 -0.001 0.000 0.277 128 S C -0.531 173.885 174.600 -0.307 0.000 1.156 128 S CA -0.684 57.144 58.200 -0.621 0.000 1.081 128 S CB 0.929 63.450 63.200 -1.132 0.000 1.054 128 S HN 0.571 nan 8.310 nan 0.000 0.482 129 D N 2.859 123.152 120.400 -0.178 0.000 2.317 129 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 129 D C 0.781 177.070 176.300 -0.018 0.000 0.966 129 D CA 1.006 54.959 54.000 -0.079 0.000 0.876 129 D CB 0.346 41.115 40.800 -0.052 0.000 0.927 129 D HN 0.536 nan 8.370 nan 0.000 0.519 134 L N 3.626 124.870 121.223 0.035 0.000 2.257 134 L HA 0.498 4.837 4.340 -0.001 0.000 0.290 134 L C -0.418 176.453 176.870 0.001 0.000 1.044 134 L CA -0.050 54.803 54.840 0.021 0.000 0.810 134 L CB 1.567 43.630 42.059 0.006 0.000 1.193 134 L HN 0.641 nan 8.230 nan 0.000 0.425 135 S N 6.264 121.953 115.700 -0.017 0.000 2.461 135 S HA 0.448 4.918 4.470 -0.001 0.000 0.322 135 S C -0.015 174.525 174.600 -0.101 0.000 1.063 135 S CA -0.602 57.552 58.200 -0.077 0.000 1.120 135 S CB 0.809 63.919 63.200 -0.149 0.000 0.968 135 S HN 0.364 nan 8.310 nan 0.000 0.467 136 I N 3.482 123.978 120.570 -0.123 0.000 2.311 136 I HA 0.131 4.301 4.170 -0.001 0.000 0.297 136 I C 0.439 176.487 176.117 -0.116 0.000 1.131 136 I CA -0.211 60.983 61.300 -0.175 0.000 1.289 136 I CB -0.427 37.340 38.000 -0.388 0.000 1.446 136 I HN 0.501 nan 8.210 nan 0.000 0.524 137 D N 5.317 125.674 120.400 -0.072 0.000 2.468 137 D HA 0.129 4.769 4.640 -0.001 0.000 0.218 137 D C 0.928 177.182 176.300 -0.077 0.000 1.155 137 D CA -0.050 53.883 54.000 -0.111 0.000 0.924 137 D CB 0.164 40.844 40.800 -0.201 0.000 1.029 137 D HN 0.379 nan 8.370 nan 0.000 0.515 138 N N 1.893 120.599 118.700 0.010 0.000 2.331 138 N HA -0.078 4.661 4.740 -0.001 0.000 0.180 138 N C 1.713 177.207 175.510 -0.028 0.000 1.019 138 N CA 0.213 53.309 53.050 0.077 0.000 0.881 138 N CB 0.311 38.897 38.487 0.166 0.000 0.972 138 N HN 0.269 nan 8.380 nan 0.000 0.435 139 R N 0.975 121.451 120.500 -0.041 0.000 2.081 139 R HA 0.036 4.376 4.340 -0.001 0.000 0.235 139 R C 0.510 176.751 176.300 -0.099 0.000 1.131 139 R CA 1.228 57.302 56.100 -0.043 0.000 0.960 139 R CB 0.153 30.444 30.300 -0.015 0.000 0.856 139 R HN 0.238 nan 8.270 nan 0.000 0.436 140 N N 0.818 119.421 118.700 -0.161 0.000 2.204 140 N HA 0.014 4.754 4.740 -0.001 0.000 0.219 140 N C -0.883 174.442 175.510 -0.308 0.000 1.151 140 N CA 0.046 52.981 53.050 -0.191 0.000 0.867 140 N CB 0.902 39.281 38.487 -0.180 0.000 1.043 140 N HN 0.077 nan 8.380 nan 0.000 0.516 141 K N 1.119 121.209 120.400 -0.516 0.000 4.405 141 K HA -0.204 4.116 4.320 -0.001 0.000 0.287 141 K C -0.625 175.414 176.600 -0.936 0.000 0.905 141 K CA 0.973 56.524 56.287 -1.226 0.000 0.867 141 K CB -1.591 30.450 32.500 -0.766 0.000 1.652 141 K HN 0.409 nan 8.250 nan 0.000 0.435 142 K N 0.523 120.578 120.400 -0.574 0.000 2.551 142 K HA 0.525 4.844 4.320 -0.001 0.000 0.269 142 K C -0.479 176.218 176.600 0.162 0.000 0.949 142 K CA -0.918 55.356 56.287 -0.022 0.000 0.849 142 K CB 1.728 34.223 32.500 -0.009 0.000 1.411 142 K HN 0.097 nan 8.250 nan 0.000 0.432 143 L N 2.411 123.762 121.223 0.213 0.000 2.307 143 L HA 0.512 4.852 4.340 -0.001 0.000 0.284 143 L C -0.742 176.203 176.870 0.125 0.000 1.023 143 L CA -0.730 54.188 54.840 0.130 0.000 0.810 143 L CB 1.438 43.560 42.059 0.105 0.000 1.231 143 L HN 0.410 nan 8.230 nan 0.000 0.423 144 K N 4.942 125.374 120.400 0.054 0.000 2.426 144 K HA 0.622 4.942 4.320 -0.001 0.000 0.254 144 K C -1.299 175.408 176.600 0.178 0.000 0.936 144 K CA -0.485 55.869 56.287 0.112 0.000 0.801 144 K CB 2.484 34.830 32.500 -0.256 0.000 1.139 144 K HN 0.430 nan 8.250 nan 0.000 0.424 145 L N 3.047 124.430 121.223 0.267 0.000 2.324 145 L HA 0.329 4.669 4.340 -0.001 0.000 0.274 145 L C -0.627 176.330 176.870 0.146 0.000 1.012 145 L CA -0.604 54.331 54.840 0.158 0.000 0.859 145 L CB 1.576 43.684 42.059 0.083 0.000 1.224 145 L HN 0.598 nan 8.230 nan 0.000 0.429 146 T N 0.824 115.442 114.554 0.107 0.000 2.733 146 T HA 0.309 4.659 4.350 -0.001 0.000 0.294 146 T C 0.290 174.809 174.700 -0.301 0.000 0.956 146 T CA -0.374 61.656 62.100 -0.116 0.000 0.987 146 T CB 1.181 69.989 68.868 -0.099 0.000 0.920 146 T HN 0.383 nan 8.240 nan 0.000 0.470 147 S N 2.788 118.248 115.700 -0.400 0.000 2.586 147 S HA 0.684 5.154 4.470 -0.001 0.000 0.274 147 S C -0.495 173.726 174.600 -0.631 0.000 1.281 147 S CA -0.587 57.413 58.200 -0.334 0.000 1.035 147 S CB 0.340 63.411 63.200 -0.214 0.000 0.962 147 S HN 0.503 nan 8.310 nan 0.000 0.512 151 D N 1.675 122.051 120.400 -0.040 0.000 2.368 151 D HA 0.132 4.772 4.640 -0.001 0.000 0.218 151 D C -0.474 175.827 176.300 0.002 0.000 1.112 151 D CA 0.365 54.337 54.000 -0.046 0.000 0.834 151 D CB 0.862 41.636 40.800 -0.042 0.000 0.953 151 D HN 0.142 nan 8.370 nan 0.000 0.505 152 T N 1.290 115.859 114.554 0.025 0.000 2.866 152 T HA -0.150 4.199 4.350 -0.001 0.000 0.293 152 T C 0.154 174.996 174.700 0.237 0.000 1.005 152 T CA 0.036 62.203 62.100 0.110 0.000 1.162 152 T CB 0.258 69.239 68.868 0.188 0.000 0.968 152 T HN 0.028 nan 8.240 nan 0.000 0.530 153 Y N 5.430 125.809 120.300 0.131 0.000 2.584 153 Y HA 0.405 4.955 4.550 -0.000 0.000 0.351 153 Y C 0.295 176.337 175.900 0.238 0.000 1.030 153 Y CA -0.992 57.202 58.100 0.157 0.000 1.332 153 Y CB -0.448 38.108 38.460 0.159 0.000 1.148 153 Y HN 0.515 nan 8.280 nan 0.000 0.528 154 V N 2.785 122.684 119.914 -0.024 0.000 3.158 154 V HA 0.576 4.695 4.120 -0.001 0.000 0.311 154 V C -0.900 175.040 176.094 -0.257 0.000 1.181 154 V CA -1.363 60.867 62.300 -0.117 0.000 1.054 154 V CB 2.208 34.043 31.823 0.021 0.000 1.085 154 V HN 0.610 nan 8.190 nan 0.000 0.446 155 N N 1.002 119.528 118.700 -0.290 0.000 2.500 155 N HA 0.479 5.219 4.740 -0.001 0.000 0.236 155 N C -0.745 174.705 175.510 -0.101 0.000 1.022 155 N CA -0.211 52.708 53.050 -0.219 0.000 0.935 155 N CB 0.869 39.193 38.487 -0.272 0.000 1.147 155 N HN 0.720 nan 8.380 nan 0.000 0.512 156 V N 5.405 125.319 119.914 0.000 0.000 2.455 156 V HA 0.297 4.416 4.120 -0.001 0.000 0.273 156 V C -1.844 174.321 176.094 0.119 0.000 1.045 156 V CA -1.750 60.610 62.300 0.100 0.000 0.976 156 V CB 0.882 32.836 31.823 0.219 0.000 0.993 156 V HN 0.637 nan 8.190 nan 0.000 0.475 157 P HA -0.017 nan 4.420 nan 0.000 0.259 157 P C 0.608 177.916 177.300 0.013 0.000 1.163 157 P CA 0.672 63.788 63.100 0.027 0.000 0.760 157 P CB 0.100 31.814 31.700 0.022 0.000 0.762 158 E N -0.233 119.897 120.200 -0.117 0.000 3.799 158 E HA -0.246 4.103 4.350 -0.001 0.000 0.320 158 E C -0.119 176.147 176.600 -0.556 0.000 0.760 158 E CA 1.395 57.586 56.400 -0.349 0.000 1.153 158 E CB -1.567 27.854 29.700 -0.465 0.000 1.589 158 E HN 0.601 nan 8.360 nan 0.000 0.448 159 W N 0.479 121.786 121.300 0.011 0.000 2.714 159 W HA 0.376 5.036 4.660 -0.000 0.000 0.353 159 W C 1.465 178.001 176.519 0.028 0.000 0.999 159 W CA 0.248 57.618 57.345 0.042 0.000 1.629 159 W CB 1.002 30.557 29.460 0.158 0.000 1.106 159 W HN 0.372 nan 8.180 nan 0.000 0.545 160 G N 1.462 110.341 108.800 0.133 0.000 2.569 160 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.259 160 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.259 160 G C -0.531 174.373 174.900 0.006 0.000 1.263 160 G CA -0.039 45.088 45.100 0.045 0.000 0.928 160 G HN -0.007 nan 8.290 nan 0.000 0.572 161 D N 1.171 121.522 120.400 -0.081 0.000 2.312 161 D HA 0.618 5.258 4.640 -0.001 0.000 0.252 161 D C 0.650 176.844 176.300 -0.178 0.000 1.150 161 D CA 1.257 55.070 54.000 -0.311 0.000 0.870 161 D CB 1.432 41.913 40.800 -0.531 0.000 1.153 161 D HN 0.702 nan 8.370 nan 0.000 0.457 162 T N 0.423 114.868 114.554 -0.181 0.000 2.677 162 T HA 0.152 4.502 4.350 -0.001 0.000 0.305 162 T C -1.207 173.581 174.700 0.147 0.000 1.569 162 T CA -0.838 61.361 62.100 0.166 0.000 0.984 162 T CB 0.849 69.880 68.868 0.272 0.000 1.629 162 T HN 0.168 nan 8.240 nan 0.000 0.494 163 K N 1.656 122.122 120.400 0.111 0.000 2.436 163 K HA 0.141 4.461 4.320 -0.001 0.000 0.275 163 K C 1.129 177.633 176.600 -0.161 0.000 0.999 163 K CA -0.256 55.958 56.287 -0.122 0.000 0.980 163 K CB 0.621 32.797 32.500 -0.540 0.000 0.919 163 K HN 0.406 nan 8.250 nan 0.000 0.484 164 L N 3.352 124.539 121.223 -0.060 0.000 2.079 164 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 164 L C 2.274 179.105 176.870 -0.065 0.000 1.081 164 L CA 2.128 56.962 54.840 -0.010 0.000 0.752 164 L CB -0.833 41.273 42.059 0.078 0.000 0.896 164 L HN 0.847 nan 8.230 nan 0.000 0.433 165 T N -1.886 112.582 114.554 -0.144 0.000 2.867 165 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 165 T C 1.856 176.479 174.700 -0.129 0.000 1.057 165 T CA 1.342 63.371 62.100 -0.119 0.000 1.136 165 T CB -0.433 68.348 68.868 -0.144 0.000 0.874 165 T HN 0.576 nan 8.240 nan 0.000 0.466 166 H N 1.014 119.925 119.070 -0.264 0.000 2.457 166 H HA 0.166 4.721 4.556 -0.001 0.000 0.297 166 H C 2.549 177.376 175.328 -0.834 0.000 1.092 166 H CA 1.027 56.683 56.048 -0.653 0.000 1.309 166 H CB -0.924 28.392 29.762 -0.743 0.000 1.382 166 H HN 0.536 nan 8.280 nan 0.000 0.535 167 A N 0.433 123.078 122.820 -0.292 0.000 1.908 167 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 167 A C 2.317 179.797 177.584 -0.173 0.000 1.181 167 A CA 1.730 53.657 52.037 -0.182 0.000 0.627 167 A CB -0.985 17.989 19.000 -0.044 0.000 0.818 167 A HN 0.475 nan 8.150 nan 0.000 0.445 168 Y N 0.894 121.046 120.300 -0.247 0.000 2.153 168 Y HA -0.149 4.401 4.550 -0.000 0.000 0.289 168 Y C 2.844 178.600 175.900 -0.240 0.000 1.127 168 Y CA 1.689 59.623 58.100 -0.278 0.000 1.131 168 Y CB -0.464 37.861 38.460 -0.224 0.000 0.995 168 Y HN 0.311 nan 8.280 nan 0.000 0.505 169 S N -0.165 115.573 115.700 0.064 0.000 2.378 169 S HA -0.277 4.192 4.470 -0.001 0.000 0.229 169 S C 1.702 176.355 174.600 0.089 0.000 1.052 169 S CA 2.033 60.267 58.200 0.055 0.000 1.084 169 S CB -0.778 62.401 63.200 -0.034 0.000 0.950 169 S HN 0.547 nan 8.310 nan 0.000 0.440 170 Y N 0.302 120.496 120.300 -0.176 0.000 2.337 170 Y HA 0.229 4.779 4.550 -0.001 0.000 0.293 170 Y C 2.361 178.126 175.900 -0.225 0.000 1.123 170 Y CA 0.392 58.346 58.100 -0.243 0.000 1.201 170 Y CB -0.819 37.321 38.460 -0.534 0.000 1.011 170 Y HN 0.380 nan 8.280 nan 0.000 0.545 171 G N -1.754 106.824 108.800 -0.370 0.000 4.000 171 G HA2 0.435 4.395 3.960 -0.001 0.000 0.260 171 G HA3 0.435 4.395 3.960 -0.001 0.000 0.260 171 G C 0.746 174.903 174.900 -1.238 0.000 1.047 171 G CA 0.220 44.929 45.100 -0.651 0.000 0.860 171 G HN 0.585 nan 8.290 nan 0.000 0.464 172 G N 0.885 108.763 108.800 -1.535 0.000 2.682 172 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.256 172 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.256 172 G C -0.842 173.392 174.900 -1.111 0.000 1.333 172 G CA 0.018 44.203 45.100 -1.524 0.000 0.904 172 G HN 0.104 nan 8.290 nan 0.000 0.569 173 P HA -0.190 nan 4.420 nan 0.000 0.218 173 P C 2.266 179.197 177.300 -0.614 0.000 1.154 173 P CA 3.468 65.949 63.100 -1.032 0.000 0.872 173 P CB -0.266 30.631 31.700 -1.339 0.000 0.790 174 A N -1.415 121.091 122.820 -0.524 0.000 1.933 174 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 174 A C 2.133 179.613 177.584 -0.173 0.000 1.175 174 A CA 1.500 53.372 52.037 -0.274 0.000 0.628 174 A CB -1.485 17.407 19.000 -0.181 0.000 0.814 174 A HN 0.170 nan 8.150 nan 0.000 0.444 175 L N -0.641 120.449 121.223 -0.222 0.000 2.095 175 L HA 0.167 4.507 4.340 -0.001 0.000 0.204 175 L C 2.658 179.493 176.870 -0.059 0.000 1.080 175 L CA 1.846 56.620 54.840 -0.111 0.000 0.759 175 L CB -0.952 41.041 42.059 -0.110 0.000 0.914 175 L HN 0.315 nan 8.230 nan 0.000 0.439 176 A N 0.072 122.845 122.820 -0.077 0.000 1.908 176 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 176 A C 2.173 179.808 177.584 0.085 0.000 1.181 176 A CA 2.042 54.116 52.037 0.062 0.000 0.627 176 A CB -0.802 18.335 19.000 0.228 0.000 0.818 176 A HN 0.421 nan 8.150 nan 0.000 0.445 177 I N -0.178 120.443 120.570 0.084 0.000 2.163 177 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 177 I C 2.460 178.598 176.117 0.034 0.000 1.085 177 I CA 2.064 63.406 61.300 0.070 0.000 1.347 177 I CB -1.382 36.657 38.000 0.064 0.000 1.044 177 I HN 0.583 nan 8.210 nan 0.000 0.408 178 E N 0.339 120.550 120.200 0.018 0.000 2.150 178 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 178 E C 2.032 178.644 176.600 0.019 0.000 0.985 178 E CA 1.536 57.947 56.400 0.019 0.000 0.814 178 E CB 0.166 29.871 29.700 0.009 0.000 0.752 178 E HN 0.394 nan 8.360 nan 0.000 0.466 179 T N 1.421 115.987 114.554 0.020 0.000 2.777 179 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 179 T C 1.762 176.488 174.700 0.042 0.000 1.040 179 T CA 0.866 62.977 62.100 0.018 0.000 1.141 179 T CB -0.012 68.872 68.868 0.027 0.000 0.868 179 T HN 0.161 nan 8.240 nan 0.000 0.444 180 I N 1.596 122.192 120.570 0.043 0.000 2.252 180 I HA -0.088 4.082 4.170 -0.001 0.000 0.245 180 I C 2.397 178.626 176.117 0.187 0.000 1.102 180 I CA 1.406 62.758 61.300 0.088 0.000 1.385 180 I CB -1.151 36.721 38.000 -0.213 0.000 1.064 180 I HN 0.408 nan 8.210 nan 0.000 0.414 181 E N 0.640 120.898 120.200 0.098 0.000 2.077 181 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 181 E C 2.244 178.891 176.600 0.080 0.000 0.989 181 E CA 1.246 57.710 56.400 0.106 0.000 0.800 181 E CB -0.188 29.555 29.700 0.071 0.000 0.746 181 E HN 0.542 nan 8.360 nan 0.000 0.452 182 R N 0.868 121.383 120.500 0.024 0.000 2.093 182 R HA 0.006 4.346 4.340 -0.001 0.000 0.224 182 R C 1.694 177.927 176.300 -0.111 0.000 1.101 182 R CA 1.331 57.409 56.100 -0.038 0.000 0.979 182 R CB -0.151 30.112 30.300 -0.062 0.000 0.877 182 R HN 0.059 nan 8.270 nan 0.000 0.441 183 N N -0.659 117.950 118.700 -0.151 0.000 2.376 183 N HA -0.015 4.724 4.740 -0.001 0.000 0.177 183 N C 0.558 175.818 175.510 -0.416 0.000 1.024 183 N CA 0.978 53.762 53.050 -0.444 0.000 0.893 183 N CB 0.179 38.308 38.487 -0.597 0.000 0.980 183 N HN 0.234 nan 8.380 nan 0.000 0.439 184 F N -0.604 119.434 119.950 0.146 0.000 2.752 184 F HA 0.307 4.833 4.527 -0.001 0.000 0.310 184 F C 1.623 177.542 175.800 0.198 0.000 1.097 184 F CA 0.136 58.288 58.000 0.254 0.000 1.238 184 F CB 0.436 39.622 39.000 0.309 0.000 1.061 184 F HN -0.049 nan 8.300 nan 0.000 0.591 185 G N 2.066 111.020 108.800 0.255 0.000 2.143 185 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 185 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 185 G C 0.268 175.279 174.900 0.185 0.000 0.991 185 G CA 0.453 45.661 45.100 0.180 0.000 0.689 185 G HN 0.474 nan 8.290 nan 0.000 0.522 186 I N -2.874 117.838 120.570 0.236 0.000 2.750 186 I HA 0.818 4.987 4.170 -0.001 0.000 0.308 186 I C -0.747 175.472 176.117 0.171 0.000 1.016 186 I CA -1.351 60.084 61.300 0.225 0.000 1.098 186 I CB 2.031 40.242 38.000 0.351 0.000 1.279 186 I HN -0.080 nan 8.210 nan 0.000 0.454 187 D N 4.627 125.121 120.400 0.156 0.000 2.373 187 D HA 0.364 5.004 4.640 -0.001 0.000 0.227 187 D C -0.359 176.023 176.300 0.136 0.000 1.091 187 D CA -0.470 53.603 54.000 0.121 0.000 0.840 187 D CB 0.949 41.800 40.800 0.086 0.000 1.060 187 D HN 0.382 nan 8.370 nan 0.000 0.502 188 I N 4.036 124.676 120.570 0.117 0.000 2.452 188 I HA 0.047 4.217 4.170 -0.001 0.000 0.287 188 I C 1.169 177.355 176.117 0.115 0.000 1.079 188 I CA -0.125 61.244 61.300 0.115 0.000 1.387 188 I CB 1.065 39.129 38.000 0.106 0.000 1.404 188 I HN 0.438 nan 8.210 nan 0.000 0.522 189 D N 5.687 126.152 120.400 0.109 0.000 2.106 189 D HA 0.015 4.655 4.640 -0.001 0.000 0.203 189 D C 0.936 177.303 176.300 0.112 0.000 0.977 189 D CA 1.315 55.374 54.000 0.098 0.000 0.844 189 D CB 0.537 41.384 40.800 0.079 0.000 1.002 189 D HN 0.457 nan 8.370 nan 0.000 0.461 190 R N -0.870 119.702 120.500 0.120 0.000 2.885 190 R HA 0.447 4.787 4.340 -0.001 0.000 0.260 190 R C -0.924 175.507 176.300 0.217 0.000 1.107 190 R CA -0.754 55.419 56.100 0.123 0.000 0.978 190 R CB 1.360 31.683 30.300 0.038 0.000 1.227 190 R HN 0.122 nan 8.270 nan 0.000 0.473 191 Y N -2.622 117.748 120.300 0.118 0.000 2.625 191 Y HA 0.850 5.399 4.550 -0.001 0.000 0.338 191 Y C -1.786 174.215 175.900 0.169 0.000 1.123 191 Y CA -1.288 56.915 58.100 0.171 0.000 1.046 191 Y CB 1.796 40.442 38.460 0.309 0.000 1.299 191 Y HN 0.720 nan 8.280 nan 0.000 0.464 192 A N 1.701 124.719 122.820 0.329 0.000 2.437 192 A HA 0.684 5.004 4.320 -0.001 0.000 0.293 192 A C -2.080 175.730 177.584 0.377 0.000 1.038 192 A CA -0.734 51.424 52.037 0.202 0.000 0.708 192 A CB 1.287 20.340 19.000 0.088 0.000 1.251 192 A HN 0.775 nan 8.150 nan 0.000 0.409 193 V N 2.456 122.553 119.914 0.304 0.000 2.427 193 V HA 0.542 4.661 4.120 -0.001 0.000 0.286 193 V C -0.247 175.779 176.094 -0.113 0.000 1.034 193 V CA -0.434 61.953 62.300 0.145 0.000 0.893 193 V CB 1.476 33.320 31.823 0.035 0.000 0.982 193 V HN 0.678 nan 8.190 nan 0.000 0.452 194 V N 5.182 125.023 119.914 -0.122 0.000 2.444 194 V HA 0.453 4.573 4.120 -0.001 0.000 0.294 194 V C -0.902 175.086 176.094 -0.178 0.000 1.022 194 V CA -0.919 61.333 62.300 -0.079 0.000 0.850 194 V CB 1.252 33.177 31.823 0.171 0.000 0.992 194 V HN 0.688 nan 8.190 nan 0.000 0.426 195 Y N 3.197 123.544 120.300 0.078 0.000 2.299 195 Y HA 0.436 4.986 4.550 -0.001 0.000 0.326 195 Y C 1.050 176.827 175.900 -0.204 0.000 1.164 195 Y CA -0.841 57.244 58.100 -0.025 0.000 1.234 195 Y CB 0.596 39.045 38.460 -0.019 0.000 1.219 195 Y HN 0.540 nan 8.280 nan 0.000 0.497 196 F N 1.085 120.761 119.950 -0.457 0.000 2.307 196 F HA -0.183 4.344 4.527 -0.001 0.000 0.301 196 F C 1.810 177.298 175.800 -0.519 0.000 1.076 196 F CA 1.258 58.671 58.000 -0.978 0.000 1.383 196 F CB -0.886 37.831 39.000 -0.471 0.000 1.055 196 F HN 0.602 nan 8.300 nan 0.000 0.526 197 D N -2.506 117.888 120.400 -0.010 0.000 2.347 197 D HA -0.099 4.540 4.640 -0.001 0.000 0.215 197 D C 1.845 178.192 176.300 0.079 0.000 0.976 197 D CA 0.874 54.898 54.000 0.040 0.000 0.884 197 D CB -1.106 39.715 40.800 0.034 0.000 0.915 197 D HN 0.063 nan 8.370 nan 0.000 0.526 198 T N -1.039 113.567 114.554 0.086 0.000 3.085 198 T HA 0.023 4.373 4.350 -0.001 0.000 0.263 198 T C 0.899 175.793 174.700 0.325 0.000 1.127 198 T CA 0.237 62.447 62.100 0.184 0.000 1.103 198 T CB -0.299 68.696 68.868 0.212 0.000 0.921 198 T HN 0.018 nan 8.240 nan 0.000 0.510 199 F N 1.915 121.948 119.950 0.139 0.000 2.084 199 F HA 0.151 4.678 4.527 -0.001 0.000 0.296 199 F C -0.516 175.354 175.800 0.116 0.000 1.111 199 F CA 0.166 58.247 58.000 0.136 0.000 1.224 199 F CB -2.163 36.895 39.000 0.096 0.000 0.991 199 F HN 0.184 nan 8.300 nan 0.000 0.471 200 P HA -0.156 nan 4.420 nan 0.000 0.216 200 P C 1.872 179.253 177.300 0.134 0.000 1.157 200 P CA 2.326 65.525 63.100 0.164 0.000 0.880 200 P CB -0.412 31.357 31.700 0.114 0.000 0.791 201 G N -0.217 108.666 108.800 0.137 0.000 2.440 201 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 201 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 201 G C 1.417 176.377 174.900 0.099 0.000 1.154 201 G CA 0.667 45.830 45.100 0.105 0.000 0.767 201 G HN 0.137 nan 8.290 nan 0.000 0.552 202 I N 0.895 121.545 120.570 0.134 0.000 2.179 202 I HA -0.110 4.059 4.170 -0.001 0.000 0.242 202 I C 3.034 179.178 176.117 0.045 0.000 1.088 202 I CA 0.654 62.007 61.300 0.089 0.000 1.357 202 I CB -1.304 36.756 38.000 0.101 0.000 1.051 202 I HN 0.046 nan 8.210 nan 0.000 0.409 203 V N 1.290 121.247 119.914 0.072 0.000 2.233 203 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 203 V C 2.297 178.412 176.094 0.034 0.000 1.050 203 V CA 2.074 64.405 62.300 0.050 0.000 1.010 203 V CB -0.763 31.125 31.823 0.107 0.000 0.637 203 V HN 0.317 nan 8.190 nan 0.000 0.444 204 D N 0.175 120.603 120.400 0.047 0.000 2.104 204 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 204 D C 2.274 178.588 176.300 0.022 0.000 0.994 204 D CA 2.060 56.080 54.000 0.033 0.000 0.830 204 D CB -0.610 40.211 40.800 0.036 0.000 0.959 204 D HN 0.422 nan 8.370 nan 0.000 0.452 205 T N 0.938 115.507 114.554 0.025 0.000 2.849 205 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 205 T C 2.016 176.718 174.700 0.003 0.000 1.066 205 T CA 0.574 62.684 62.100 0.016 0.000 1.130 205 T CB -0.095 68.786 68.868 0.022 0.000 0.864 205 T HN 0.163 nan 8.240 nan 0.000 0.481 206 L N -0.128 121.092 121.223 -0.005 0.000 2.509 206 L HA 0.265 4.605 4.340 -0.001 0.000 0.222 206 L C 1.807 178.666 176.870 -0.018 0.000 1.123 206 L CA 0.371 55.198 54.840 -0.022 0.000 0.856 206 L CB -0.207 41.824 42.059 -0.047 0.000 0.985 206 L HN 0.479 nan 8.230 nan 0.000 0.456 207 G N 0.234 109.031 108.800 -0.006 0.000 2.149 207 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.235 207 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.235 207 G C 0.478 175.376 174.900 -0.005 0.000 1.018 207 G CA 0.027 45.125 45.100 -0.004 0.000 0.728 207 G HN 0.808 nan 8.290 nan 0.000 0.508 208 G N -1.388 107.411 108.800 -0.001 0.000 2.617 208 G HA2 0.363 4.323 3.960 -0.001 0.000 0.686 208 G HA3 0.363 4.323 3.960 -0.001 0.000 0.686 208 G C -0.875 174.014 174.900 -0.018 0.000 1.214 208 G CA -0.346 44.756 45.100 0.003 0.000 0.796 208 G HN 1.100 nan 8.290 nan 0.000 0.654 209 I N 0.825 121.390 120.570 -0.009 0.000 2.545 209 I HA 0.471 4.641 4.170 -0.001 0.000 0.292 209 I C 0.205 176.296 176.117 -0.042 0.000 1.040 209 I CA -0.797 60.474 61.300 -0.047 0.000 1.068 209 I CB 1.841 39.799 38.000 -0.069 0.000 1.251 209 I HN 0.801 nan 8.210 nan 0.000 0.424 210 E N 5.712 125.875 120.200 -0.061 0.000 2.156 210 E HA 0.573 4.923 4.350 -0.001 0.000 0.279 210 E C -1.024 175.528 176.600 -0.080 0.000 0.965 210 E CA -0.478 55.887 56.400 -0.058 0.000 0.789 210 E CB 1.670 31.346 29.700 -0.041 0.000 1.098 210 E HN 0.484 nan 8.360 nan 0.000 0.397 211 V N 0.869 120.714 119.914 -0.115 0.000 3.164 211 V HA 0.736 4.856 4.120 -0.001 0.000 0.313 211 V C -0.586 175.457 176.094 -0.085 0.000 1.188 211 V CA -0.629 61.591 62.300 -0.134 0.000 1.058 211 V CB 1.783 33.392 31.823 -0.356 0.000 1.110 211 V HN 0.883 nan 8.190 nan 0.000 0.453 215 Q N 0.854 120.668 119.800 0.023 0.000 2.515 215 Q HA 0.029 4.369 4.340 -0.001 0.000 0.212 215 Q C 2.065 178.092 176.000 0.045 0.000 0.970 215 Q CA 1.642 57.468 55.803 0.039 0.000 0.941 215 Q CB -0.491 28.269 28.738 0.036 0.000 0.998 215 Q HN 0.923 nan 8.270 nan 0.000 0.518 216 T N -2.986 111.582 114.554 0.022 0.000 2.978 216 T HA -0.052 4.297 4.350 -0.001 0.000 0.262 216 T C 1.605 176.344 174.700 0.066 0.000 1.063 216 T CA 0.701 62.820 62.100 0.031 0.000 1.140 216 T CB 0.079 68.892 68.868 -0.092 0.000 0.886 216 T HN 0.318 nan 8.240 nan 0.000 0.470 217 E N 2.174 122.399 120.200 0.041 0.000 2.021 217 E HA -0.220 4.129 4.350 -0.001 0.000 0.200 217 E C 2.490 179.108 176.600 0.031 0.000 1.015 217 E CA 1.465 57.886 56.400 0.035 0.000 0.824 217 E CB -0.565 29.152 29.700 0.028 0.000 0.762 217 E HN 0.535 nan 8.360 nan 0.000 0.454 218 A N 1.427 124.291 122.820 0.073 0.000 1.917 218 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 218 A C 1.848 179.523 177.584 0.152 0.000 1.182 218 A CA 2.136 54.266 52.037 0.155 0.000 0.633 218 A CB -0.717 18.384 19.000 0.167 0.000 0.819 218 A HN 0.408 nan 8.150 nan 0.000 0.448 219 D N -0.089 120.383 120.400 0.121 0.000 2.106 219 D HA -0.066 4.573 4.640 -0.001 0.000 0.194 219 D C 1.671 178.039 176.300 0.114 0.000 0.988 219 D CA 1.596 55.669 54.000 0.121 0.000 0.845 219 D CB -1.409 39.471 40.800 0.133 0.000 0.990 219 D HN 0.475 nan 8.370 nan 0.000 0.448 223 E N 1.396 121.681 120.200 0.141 0.000 2.463 223 E HA 0.176 4.526 4.350 -0.001 0.000 0.193 223 E C 0.845 177.498 176.600 0.088 0.000 1.041 223 E CA 0.396 56.855 56.400 0.097 0.000 0.879 223 E CB 0.502 30.243 29.700 0.068 0.000 0.997 223 E HN 0.118 nan 8.360 nan 0.000 0.478 224 S N 0.156 115.922 115.700 0.110 0.000 2.452 224 S HA 0.058 4.528 4.470 -0.001 0.000 0.225 224 S C 1.140 175.813 174.600 0.122 0.000 1.057 224 S CA 0.509 58.764 58.200 0.092 0.000 0.949 224 S CB -0.313 62.931 63.200 0.072 0.000 0.836 224 S HN 0.256 nan 8.310 nan 0.000 0.518 225 V N 0.587 120.612 119.914 0.184 0.000 3.214 225 V HA 0.767 4.887 4.120 -0.001 0.000 0.306 225 V C 0.997 177.250 176.094 0.265 0.000 1.078 225 V CA -0.596 61.840 62.300 0.227 0.000 1.077 225 V CB -0.175 31.828 31.823 0.299 0.000 1.121 225 V HN 0.365 nan 8.190 nan 0.000 0.468 226 G N 1.341 110.400 108.800 0.432 0.000 2.368 226 G HA2 0.204 4.163 3.960 -0.001 0.000 0.233 226 G HA3 0.204 4.163 3.960 -0.001 0.000 0.233 226 G C -1.404 173.568 174.900 0.120 0.000 1.267 226 G CA -0.065 45.236 45.100 0.335 0.000 0.873 226 G HN 0.784 nan 8.290 nan 0.000 0.539 227 P HA -0.144 nan 4.420 nan 0.000 0.218 227 P C 1.552 178.784 177.300 -0.113 0.000 1.146 227 P CA 1.523 64.608 63.100 -0.024 0.000 0.820 227 P CB 0.275 31.956 31.700 -0.032 0.000 0.778 228 E N -1.947 118.085 120.200 -0.279 0.000 2.474 228 E HA 0.037 4.387 4.350 -0.001 0.000 0.195 228 E C 0.692 176.956 176.600 -0.560 0.000 1.039 228 E CA 0.408 56.548 56.400 -0.432 0.000 0.881 228 E CB -0.471 28.912 29.700 -0.528 0.000 0.970 228 E HN 0.278 nan 8.360 nan 0.000 0.486 229 F N 1.493 121.422 119.950 -0.035 0.000 2.717 229 F HA 0.373 4.900 4.527 -0.000 0.000 0.297 229 F C 1.278 176.998 175.800 -0.133 0.000 1.113 229 F CA -0.526 57.435 58.000 -0.064 0.000 1.319 229 F CB 0.082 39.075 39.000 -0.011 0.000 1.097 229 F HN -0.080 nan 8.300 nan 0.000 0.595 230 A N 1.364 124.211 122.820 0.045 0.000 2.507 230 A HA 0.110 4.430 4.320 -0.001 0.000 0.281 230 A C 0.665 178.155 177.584 -0.156 0.000 1.154 230 A CA 0.531 52.564 52.037 -0.007 0.000 0.828 230 A CB -0.781 18.252 19.000 0.054 0.000 1.069 230 A HN 0.356 nan 8.150 nan 0.000 0.522 231 N N 1.337 119.775 118.700 -0.437 0.000 2.390 231 N HA 0.262 5.002 4.740 -0.001 0.000 0.259 231 N C -1.421 173.822 175.510 -0.445 0.000 1.395 231 N CA -0.186 52.621 53.050 -0.405 0.000 0.852 231 N CB 0.173 38.426 38.487 -0.391 0.000 1.371 231 N HN 0.403 nan 8.380 nan 0.000 0.491 232 F N -0.157 119.813 119.950 0.033 0.000 2.404 232 F HA 0.524 5.051 4.527 -0.000 0.000 0.339 232 F C 1.412 177.227 175.800 0.023 0.000 1.105 232 F CA -0.402 57.614 58.000 0.027 0.000 1.087 232 F CB 1.575 40.598 39.000 0.038 0.000 1.143 232 F HN -0.179 nan 8.300 nan 0.000 0.491 233 T N 0.941 115.620 114.554 0.208 0.000 2.624 233 T HA 0.168 4.518 4.350 -0.001 0.000 0.223 233 T C 0.927 175.688 174.700 0.102 0.000 0.992 233 T CA -0.021 62.148 62.100 0.116 0.000 1.111 233 T CB 0.535 69.446 68.868 0.071 0.000 2.611 233 T HN 0.676 nan 8.240 nan 0.000 0.489 234 E N -0.512 119.729 120.200 0.068 0.000 2.399 234 E HA 0.324 4.673 4.350 -0.001 0.000 0.206 234 E C 1.483 178.107 176.600 0.040 0.000 0.812 234 E CA 0.511 56.942 56.400 0.051 0.000 1.138 234 E CB -0.576 29.146 29.700 0.037 0.000 1.140 234 E HN 0.509 nan 8.360 nan 0.000 0.536 235 G N 1.182 110.004 108.800 0.036 0.000 2.908 235 G HA2 0.138 4.098 3.960 -0.001 0.000 0.188 235 G HA3 0.138 4.098 3.960 -0.001 0.000 0.188 235 G C -0.236 174.678 174.900 0.023 0.000 1.903 235 G CA -0.395 44.719 45.100 0.024 0.000 0.883 235 G HN 0.062 nan 8.290 nan 0.000 0.515 236 K N 1.926 122.338 120.400 0.019 0.000 2.266 236 K HA 0.298 4.617 4.320 -0.001 0.000 0.274 236 K C -1.304 175.314 176.600 0.030 0.000 1.090 236 K CA -0.135 56.159 56.287 0.012 0.000 0.925 236 K CB 0.850 33.350 32.500 0.001 0.000 1.225 236 K HN 0.185 nan 8.250 nan 0.000 0.458 237 N N 1.271 119.998 118.700 0.045 0.000 2.421 237 N HA 0.186 4.926 4.740 -0.001 0.000 0.285 237 N C -0.981 174.565 175.510 0.060 0.000 1.027 237 N CA -0.312 52.801 53.050 0.106 0.000 0.918 237 N CB 1.494 40.136 38.487 0.258 0.000 1.152 237 N HN 0.243 nan 8.380 nan 0.000 0.485 238 T N 2.422 117.014 114.554 0.064 0.000 2.771 238 T HA 0.365 4.715 4.350 -0.001 0.000 0.291 238 T C 0.159 174.911 174.700 0.088 0.000 0.954 238 T CA -0.451 61.672 62.100 0.039 0.000 1.045 238 T CB 0.167 69.046 68.868 0.018 0.000 0.917 238 T HN 0.151 nan 8.240 nan 0.000 0.484 239 L N 4.435 125.693 121.223 0.058 0.000 2.325 239 L HA 0.484 4.824 4.340 -0.001 0.000 0.279 239 L C 1.103 178.018 176.870 0.074 0.000 1.054 239 L CA -0.988 53.906 54.840 0.091 0.000 0.804 239 L CB 0.709 42.778 42.059 0.017 0.000 1.200 239 L HN 0.719 nan 8.230 nan 0.000 0.436 240 N N 0.904 119.651 118.700 0.079 0.000 2.447 240 N HA 0.197 4.937 4.740 -0.001 0.000 0.271 240 N C 1.004 176.555 175.510 0.068 0.000 1.226 240 N CA -0.272 52.813 53.050 0.058 0.000 0.980 240 N CB 1.198 39.708 38.487 0.038 0.000 1.206 240 N HN 0.648 nan 8.380 nan 0.000 0.558 241 G N -0.073 108.767 108.800 0.066 0.000 2.556 241 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.220 241 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.220 241 G C 1.468 176.408 174.900 0.067 0.000 1.156 241 G CA 1.446 46.597 45.100 0.085 0.000 0.766 241 G HN 0.758 nan 8.290 nan 0.000 0.583 242 A N 0.551 123.391 122.820 0.034 0.000 1.877 242 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 242 A C 2.682 180.281 177.584 0.026 0.000 1.186 242 A CA 3.008 55.050 52.037 0.009 0.000 0.620 242 A CB -1.146 17.825 19.000 -0.048 0.000 0.822 242 A HN 0.583 nan 8.150 nan 0.000 0.443 243 T N -1.975 112.613 114.554 0.056 0.000 2.904 243 T HA 0.177 4.526 4.350 -0.001 0.000 0.267 243 T C 1.969 176.690 174.700 0.034 0.000 1.059 243 T CA 1.393 63.552 62.100 0.097 0.000 1.137 243 T CB -0.560 68.461 68.868 0.255 0.000 0.879 243 T HN 0.564 nan 8.240 nan 0.000 0.467 244 A N 2.076 124.897 122.820 0.002 0.000 1.873 244 A HA -0.002 4.318 4.320 -0.001 0.000 0.218 244 A C 2.317 179.781 177.584 -0.200 0.000 1.193 244 A CA 1.727 53.680 52.037 -0.140 0.000 0.629 244 A CB -1.137 17.830 19.000 -0.055 0.000 0.826 244 A HN 0.426 nan 8.150 nan 0.000 0.447 245 L N -0.017 121.173 121.223 -0.055 0.000 2.043 245 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 245 L C 2.484 179.342 176.870 -0.019 0.000 1.075 245 L CA 2.004 56.839 54.840 -0.009 0.000 0.752 245 L CB -0.663 41.429 42.059 0.055 0.000 0.891 245 L HN 0.185 nan 8.230 nan 0.000 0.432 246 V N -1.241 118.672 119.914 -0.003 0.000 2.343 246 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 246 V C 2.270 178.348 176.094 -0.026 0.000 1.051 246 V CA 1.971 64.271 62.300 0.000 0.000 1.036 246 V CB -0.955 30.883 31.823 0.023 0.000 0.654 246 V HN 0.610 nan 8.190 nan 0.000 0.451 247 Y N 1.664 121.852 120.300 -0.187 0.000 2.128 247 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 247 Y C 2.340 178.111 175.900 -0.214 0.000 1.154 247 Y CA 2.133 60.093 58.100 -0.233 0.000 1.149 247 Y CB -0.323 37.961 38.460 -0.293 0.000 0.976 247 Y HN 0.202 nan 8.280 nan 0.000 0.505 248 V N -1.550 118.157 119.914 -0.344 0.000 3.380 248 V HA 0.041 4.161 4.120 -0.001 0.000 0.268 248 V C 1.666 177.703 176.094 -0.096 0.000 1.168 248 V CA 1.411 63.502 62.300 -0.348 0.000 1.156 248 V CB -0.493 31.057 31.823 -0.455 0.000 0.785 248 V HN 0.338 nan 8.190 nan 0.000 0.487 249 R N -0.258 120.204 120.500 -0.062 0.000 2.279 249 R HA 0.467 4.807 4.340 -0.001 0.000 0.195 249 R C 0.691 176.968 176.300 -0.038 0.000 0.905 249 R CA -0.192 55.915 56.100 0.012 0.000 1.044 249 R CB 0.340 30.666 30.300 0.044 0.000 1.056 249 R HN 0.384 nan 8.270 nan 0.000 0.535 250 I N 2.468 122.985 120.570 -0.087 0.000 2.668 250 I HA -0.064 4.106 4.170 -0.001 0.000 0.285 250 I C 0.242 176.324 176.117 -0.057 0.000 1.168 250 I CA 0.609 61.868 61.300 -0.069 0.000 1.424 250 I CB 0.283 38.234 38.000 -0.080 0.000 1.377 250 I HN 0.023 nan 8.210 nan 0.000 0.560 251 R N 6.313 126.803 120.500 -0.016 0.000 2.476 251 R HA 0.191 4.531 4.340 -0.001 0.000 0.305 251 R C -1.260 175.075 176.300 0.057 0.000 0.965 251 R CA -0.725 55.386 56.100 0.018 0.000 0.867 251 R CB 1.141 31.448 30.300 0.012 0.000 1.176 251 R HN 0.480 nan 8.270 nan 0.000 0.447 252 Y N 5.190 125.475 120.300 -0.025 0.000 2.636 252 Y HA 0.299 4.849 4.550 -0.001 0.000 0.334 252 Y C 0.460 176.360 175.900 -0.000 0.000 1.286 252 Y CA 1.003 59.097 58.100 -0.011 0.000 1.688 252 Y CB 0.029 38.483 38.460 -0.009 0.000 1.662 252 Y HN 0.969 nan 8.280 nan 0.000 0.465 253 G N 1.398 110.245 108.800 0.079 0.000 2.782 253 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.228 253 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.228 253 G C 0.629 175.583 174.900 0.090 0.000 1.372 253 G CA -0.226 44.924 45.100 0.083 0.000 0.862 253 G HN 1.140 nan 8.290 nan 0.000 0.547 254 V N -2.032 117.925 119.914 0.071 0.000 2.871 254 V HA 0.359 4.479 4.120 -0.001 0.000 0.256 254 V C 2.557 178.695 176.094 0.073 0.000 1.082 254 V CA 2.420 64.756 62.300 0.061 0.000 1.105 254 V CB -0.625 31.225 31.823 0.045 0.000 0.713 254 V HN 2.018 nan 8.190 nan 0.000 0.473 255 G N 0.040 108.892 108.800 0.087 0.000 2.511 255 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 255 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 255 G C 1.070 176.028 174.900 0.098 0.000 1.133 255 G CA 0.809 45.959 45.100 0.082 0.000 0.792 255 G HN 0.552 nan 8.290 nan 0.000 0.539 256 D N 0.098 120.562 120.400 0.108 0.000 2.325 256 D HA 0.015 4.655 4.640 -0.001 0.000 0.234 256 D C 1.621 177.966 176.300 0.076 0.000 1.122 256 D CA -0.163 53.893 54.000 0.093 0.000 0.850 256 D CB -0.150 40.723 40.800 0.121 0.000 0.921 256 D HN 0.110 nan 8.370 nan 0.000 0.513 257 D N -0.421 120.034 120.400 0.092 0.000 2.084 257 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 257 D C 1.695 178.049 176.300 0.091 0.000 0.990 257 D CA 0.684 54.730 54.000 0.077 0.000 0.826 257 D CB -0.207 40.641 40.800 0.081 0.000 0.971 257 D HN 0.311 nan 8.370 nan 0.000 0.453 258 F N 1.213 121.161 119.950 -0.002 0.000 2.216 258 F HA -0.010 4.517 4.527 -0.001 0.000 0.300 258 F C 2.117 177.909 175.800 -0.014 0.000 1.085 258 F CA 1.907 59.902 58.000 -0.007 0.000 1.326 258 F CB -0.467 38.534 39.000 0.001 0.000 1.027 258 F HN -0.015 nan 8.300 nan 0.000 0.497 259 G N 0.072 108.837 108.800 -0.058 0.000 2.448 259 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.219 259 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.219 259 G C 1.772 176.548 174.900 -0.207 0.000 1.127 259 G CA 0.743 45.749 45.100 -0.157 0.000 0.766 259 G HN 0.424 nan 8.290 nan 0.000 0.552 260 R N -0.219 120.191 120.500 -0.150 0.000 2.066 260 R HA -0.000 4.339 4.340 -0.001 0.000 0.224 260 R C 2.580 178.789 176.300 -0.151 0.000 1.122 260 R CA 1.571 57.581 56.100 -0.151 0.000 0.974 260 R CB -0.617 29.637 30.300 -0.076 0.000 0.871 260 R HN 0.212 nan 8.270 nan 0.000 0.435 261 T N 1.211 115.676 114.554 -0.147 0.000 2.685 261 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 261 T C 1.637 176.198 174.700 -0.232 0.000 1.034 261 T CA 1.465 63.475 62.100 -0.149 0.000 1.149 261 T CB -0.145 68.644 68.868 -0.131 0.000 0.860 261 T HN 0.276 nan 8.240 nan 0.000 0.449 262 Q N 0.141 119.696 119.800 -0.408 0.000 2.250 262 Q HA 0.196 4.536 4.340 -0.001 0.000 0.200 262 Q C 2.526 178.410 176.000 -0.193 0.000 0.941 262 Q CA 0.659 56.236 55.803 -0.376 0.000 0.872 262 Q CB -0.204 28.163 28.738 -0.618 0.000 0.965 262 Q HN 0.490 nan 8.270 nan 0.000 0.480 263 R N 0.573 120.949 120.500 -0.208 0.000 2.091 263 R HA -0.156 4.184 4.340 -0.001 0.000 0.238 263 R C 2.226 178.482 176.300 -0.073 0.000 1.136 263 R CA 1.512 57.495 56.100 -0.194 0.000 0.959 263 R CB 0.022 30.004 30.300 -0.530 0.000 0.856 263 R HN 0.376 nan 8.270 nan 0.000 0.437 264 Q N -0.529 119.225 119.800 -0.077 0.000 2.123 264 Q HA -0.146 4.194 4.340 -0.001 0.000 0.199 264 Q C 2.146 178.210 176.000 0.107 0.000 0.966 264 Q CA 1.143 56.975 55.803 0.047 0.000 0.845 264 Q CB -0.104 28.713 28.738 0.130 0.000 0.907 264 Q HN 0.257 nan 8.270 nan 0.000 0.439 265 R N 0.791 121.308 120.500 0.028 0.000 2.075 265 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 265 R C 1.262 177.568 176.300 0.011 0.000 1.126 265 R CA 1.646 57.753 56.100 0.010 0.000 0.963 265 R CB 0.106 30.377 30.300 -0.049 0.000 0.858 265 R HN 0.189 nan 8.270 nan 0.000 0.435 266 D N 0.277 120.691 120.400 0.023 0.000 2.097 266 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 266 D C 0.903 177.233 176.300 0.049 0.000 0.984 266 D CA 0.674 54.692 54.000 0.030 0.000 0.826 266 D CB -0.413 40.417 40.800 0.050 0.000 0.973 266 D HN 0.114 nan 8.370 nan 0.000 0.460 270 Q N 1.016 120.688 119.800 -0.212 0.000 1.985 270 Q HA -0.157 4.183 4.340 -0.001 0.000 0.207 270 Q C 2.188 178.012 176.000 -0.293 0.000 0.996 270 Q CA 2.286 57.948 55.803 -0.235 0.000 0.851 270 Q CB -0.483 28.098 28.738 -0.260 0.000 0.921 270 Q HN 0.371 nan 8.270 nan 0.000 0.418 271 V N 1.444 121.072 119.914 -0.476 0.000 2.278 271 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 271 V C 2.551 178.490 176.094 -0.258 0.000 1.062 271 V CA 1.848 63.879 62.300 -0.448 0.000 1.038 271 V CB -0.740 30.692 31.823 -0.652 0.000 0.646 271 V HN 0.277 nan 8.190 nan 0.000 0.447 272 L N -0.103 120.989 121.223 -0.217 0.000 2.046 272 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 272 L C 2.460 179.269 176.870 -0.101 0.000 1.077 272 L CA 1.946 56.709 54.840 -0.127 0.000 0.747 272 L CB -0.728 41.275 42.059 -0.094 0.000 0.896 272 L HN 0.399 nan 8.230 nan 0.000 0.432 273 N N 0.566 119.200 118.700 -0.110 0.000 2.084 273 N HA -0.242 4.498 4.740 -0.001 0.000 0.190 273 N C 1.791 177.248 175.510 -0.087 0.000 1.030 273 N CA 1.544 54.540 53.050 -0.089 0.000 0.849 273 N CB -0.026 38.406 38.487 -0.091 0.000 1.012 273 N HN 0.151 nan 8.380 nan 0.000 0.423 274 K N -0.282 120.052 120.400 -0.109 0.000 2.097 274 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 274 K C 1.680 178.233 176.600 -0.079 0.000 1.049 274 K CA 0.915 57.145 56.287 -0.096 0.000 0.933 274 K CB -0.091 32.339 32.500 -0.117 0.000 0.717 274 K HN -0.009 nan 8.250 nan 0.000 0.442 275 V N 1.767 121.630 119.914 -0.086 0.000 2.490 275 V HA -0.226 3.894 4.120 -0.001 0.000 0.250 275 V C 2.403 178.469 176.094 -0.047 0.000 1.061 275 V CA 1.739 64.002 62.300 -0.062 0.000 1.064 275 V CB -0.442 31.345 31.823 -0.060 0.000 0.670 275 V HN 0.391 nan 8.190 nan 0.000 0.461 276 K N 0.294 120.664 120.400 -0.050 0.000 2.057 276 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 276 K C 2.129 178.708 176.600 -0.036 0.000 1.050 276 K CA 1.572 57.837 56.287 -0.037 0.000 0.935 276 K CB -0.437 32.041 32.500 -0.037 0.000 0.715 276 K HN 0.515 nan 8.250 nan 0.000 0.439 277 G N 0.463 109.238 108.800 -0.041 0.000 2.421 277 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.217 277 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.217 277 G C 0.415 175.296 174.900 -0.033 0.000 1.143 277 G CA 0.281 45.360 45.100 -0.036 0.000 0.784 277 G HN 0.253 nan 8.290 nan 0.000 0.541 278 T N 1.639 116.172 114.554 -0.035 0.000 2.822 278 T HA 0.141 4.491 4.350 -0.001 0.000 0.288 278 T C 1.192 175.876 174.700 -0.028 0.000 0.991 278 T CA 0.185 62.266 62.100 -0.031 0.000 1.176 278 T CB 0.823 69.672 68.868 -0.032 0.000 0.951 278 T HN 0.108 nan 8.240 nan 0.000 0.526 279 R N 1.654 122.139 120.500 -0.025 0.000 2.344 279 R HA 0.110 4.449 4.340 -0.001 0.000 0.209 279 R C 0.495 176.782 176.300 -0.022 0.000 0.886 279 R CA -0.181 55.905 56.100 -0.025 0.000 1.040 279 R CB 0.135 30.421 30.300 -0.023 0.000 1.114 279 R HN 0.633 nan 8.270 nan 0.000 0.547 280 D N 1.750 122.139 120.400 -0.019 0.000 2.401 280 D HA -0.020 4.620 4.640 -0.001 0.000 0.254 280 D C 1.263 177.554 176.300 -0.014 0.000 1.192 280 D CA 0.092 54.083 54.000 -0.015 0.000 0.885 280 D CB 1.632 42.424 40.800 -0.013 0.000 1.147 280 D HN -0.237 nan 8.370 nan 0.000 0.478 281 V N 4.794 124.699 119.914 -0.014 0.000 2.295 281 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 281 V C 2.538 178.628 176.094 -0.008 0.000 1.049 281 V CA 2.040 64.333 62.300 -0.013 0.000 1.024 281 V CB -0.826 30.990 31.823 -0.013 0.000 0.648 281 V HN 0.776 nan 8.190 nan 0.000 0.447 282 G N 0.026 108.823 108.800 -0.006 0.000 2.440 282 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 282 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 282 G C 1.668 176.568 174.900 -0.001 0.000 1.154 282 G CA 1.676 46.775 45.100 -0.002 0.000 0.767 282 G HN 0.498 nan 8.290 nan 0.000 0.552 283 T N 1.608 116.160 114.554 -0.003 0.000 2.674 283 T HA -0.058 4.291 4.350 -0.001 0.000 0.265 283 T C 2.427 177.126 174.700 -0.002 0.000 1.039 283 T CA 1.113 63.211 62.100 -0.003 0.000 1.150 283 T CB -0.317 68.546 68.868 -0.008 0.000 0.864 283 T HN 0.175 nan 8.240 nan 0.000 0.427 284 L N 0.629 121.849 121.223 -0.006 0.000 1.971 284 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 284 L C 2.703 179.575 176.870 0.003 0.000 1.072 284 L CA 1.112 55.950 54.840 -0.004 0.000 0.758 284 L CB -0.906 41.147 42.059 -0.010 0.000 0.889 284 L HN 0.208 nan 8.230 nan 0.000 0.433 285 L N -0.178 121.047 121.223 0.002 0.000 1.991 285 L HA -0.293 4.046 4.340 -0.001 0.000 0.221 285 L C 2.677 179.555 176.870 0.013 0.000 1.079 285 L CA 2.593 57.437 54.840 0.007 0.000 0.778 285 L CB -1.610 40.451 42.059 0.005 0.000 0.893 285 L HN 0.394 nan 8.230 nan 0.000 0.437 286 T N 0.230 114.792 114.554 0.013 0.000 2.720 286 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 286 T C 2.108 176.824 174.700 0.026 0.000 1.037 286 T CA 1.067 63.178 62.100 0.019 0.000 1.144 286 T CB -0.283 68.595 68.868 0.016 0.000 0.864 286 T HN 0.201 nan 8.240 nan 0.000 0.444 287 L N 0.258 121.494 121.223 0.021 0.000 2.012 287 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 287 L C 2.525 179.418 176.870 0.039 0.000 1.073 287 L CA 1.322 56.179 54.840 0.028 0.000 0.748 287 L CB -0.531 41.537 42.059 0.015 0.000 0.891 287 L HN 0.299 nan 8.230 nan 0.000 0.431 288 L N -0.984 120.258 121.223 0.032 0.000 2.042 288 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 288 L C 2.572 179.469 176.870 0.044 0.000 1.076 288 L CA 1.661 56.523 54.840 0.037 0.000 0.749 288 L CB -0.762 41.313 42.059 0.027 0.000 0.893 288 L HN 0.273 nan 8.230 nan 0.000 0.432 289 T N -0.503 114.074 114.554 0.039 0.000 2.759 289 T HA -0.139 4.210 4.350 -0.001 0.000 0.269 289 T C 1.821 176.553 174.700 0.053 0.000 1.042 289 T CA 1.057 63.181 62.100 0.041 0.000 1.140 289 T CB -0.030 68.857 68.868 0.033 0.000 0.864 289 T HN 0.214 nan 8.240 nan 0.000 0.455 290 K N 0.944 121.380 120.400 0.060 0.000 2.283 290 K HA 0.138 4.457 4.320 -0.001 0.000 0.202 290 K C 2.018 178.679 176.600 0.100 0.000 1.048 290 K CA 0.770 57.104 56.287 0.079 0.000 0.948 290 K CB -0.452 32.099 32.500 0.084 0.000 0.742 290 K HN 0.427 nan 8.250 nan 0.000 0.458 291 I N 0.611 121.239 120.570 0.095 0.000 2.429 291 I HA -0.132 4.037 4.170 -0.001 0.000 0.247 291 I C 2.195 178.377 176.117 0.109 0.000 1.099 291 I CA 0.377 61.745 61.300 0.113 0.000 1.422 291 I CB -0.291 37.769 38.000 0.099 0.000 1.112 291 I HN -0.074 nan 8.210 nan 0.000 0.430 292 L N 1.060 122.334 121.223 0.085 0.000 2.064 292 L HA -0.213 4.127 4.340 -0.001 0.000 0.216 292 L C -0.173 176.752 176.870 0.092 0.000 1.077 292 L CA 1.842 56.729 54.840 0.079 0.000 0.766 292 L CB -2.167 39.927 42.059 0.059 0.000 0.890 292 L HN 0.242 nan 8.230 nan 0.000 0.435 293 P HA -0.110 nan 4.420 nan 0.000 0.220 293 P C 0.762 178.137 177.300 0.126 0.000 1.148 293 P CA 1.404 64.556 63.100 0.088 0.000 0.803 293 P CB -0.017 31.727 31.700 0.073 0.000 0.782 294 G N -0.726 108.181 108.800 0.178 0.000 4.912 294 G HA2 0.418 4.378 3.960 -0.001 0.000 0.307 294 G HA3 0.418 4.378 3.960 -0.001 0.000 0.307 294 G C -1.176 173.919 174.900 0.325 0.000 1.381 294 G CA -0.014 45.277 45.100 0.318 0.000 1.057 294 G HN 0.176 nan 8.290 nan 0.000 0.593 295 V N 0.459 120.523 119.914 0.251 0.000 2.733 295 V HA 0.733 4.853 4.120 -0.001 0.000 0.306 295 V C -0.891 175.308 176.094 0.175 0.000 1.084 295 V CA -0.325 62.074 62.300 0.164 0.000 0.905 295 V CB 2.571 34.458 31.823 0.107 0.000 1.010 295 V HN 0.254 nan 8.190 nan 0.000 0.424 296 T N 4.153 118.806 114.554 0.166 0.000 2.812 296 T HA 0.707 5.056 4.350 -0.001 0.000 0.282 296 T C -0.617 174.133 174.700 0.084 0.000 0.990 296 T CA -0.391 61.812 62.100 0.171 0.000 0.960 296 T CB 1.464 70.499 68.868 0.278 0.000 0.948 296 T HN 0.877 nan 8.240 nan 0.000 0.438 297 T N 1.567 116.071 114.554 -0.082 0.000 2.942 297 T HA 0.361 4.711 4.350 -0.001 0.000 0.327 297 T C -0.371 174.074 174.700 -0.425 0.000 1.360 297 T CA -0.789 61.062 62.100 -0.414 0.000 1.055 297 T CB 0.915 69.659 68.868 -0.207 0.000 1.261 297 T HN 0.524 nan 8.240 nan 0.000 0.485 298 N N 3.111 121.403 118.700 -0.679 0.000 2.276 298 N HA 0.190 4.929 4.740 -0.001 0.000 0.212 298 N C 0.041 175.462 175.510 -0.148 0.000 1.127 298 N CA -0.261 52.626 53.050 -0.272 0.000 0.834 298 N CB -0.432 37.979 38.487 -0.127 0.000 1.014 298 N HN 0.615 nan 8.380 nan 0.000 0.491 299 I N 1.535 122.012 120.570 -0.156 0.000 2.396 299 I HA 0.033 4.203 4.170 -0.001 0.000 0.289 299 I C 0.809 176.905 176.117 -0.035 0.000 1.056 299 I CA -0.613 60.647 61.300 -0.067 0.000 1.365 299 I CB 0.631 38.599 38.000 -0.053 0.000 1.407 299 I HN 0.137 nan 8.210 nan 0.000 0.509 300 S N 5.607 121.299 115.700 -0.012 0.000 2.579 300 S HA 0.082 4.551 4.470 -0.001 0.000 0.275 300 S C 1.502 176.104 174.600 0.004 0.000 1.345 300 S CA -0.510 57.690 58.200 -0.000 0.000 1.031 300 S CB 1.453 64.658 63.200 0.009 0.000 0.892 300 S HN 0.550 nan 8.310 nan 0.000 0.529 301 V N 1.213 121.131 119.914 0.007 0.000 2.317 301 V HA -0.257 3.863 4.120 -0.001 0.000 0.251 301 V C 2.265 178.366 176.094 0.012 0.000 1.065 301 V CA 2.482 64.788 62.300 0.010 0.000 1.049 301 V CB -1.880 29.949 31.823 0.011 0.000 0.651 301 V HN 0.903 nan 8.190 nan 0.000 0.450 302 N N 0.412 119.120 118.700 0.012 0.000 2.120 302 N HA -0.094 4.646 4.740 -0.001 0.000 0.188 302 N C 1.056 176.577 175.510 0.018 0.000 1.024 302 N CA 1.217 54.275 53.050 0.014 0.000 0.852 302 N CB -0.235 38.260 38.487 0.014 0.000 1.003 302 N HN 0.802 nan 8.380 nan 0.000 0.424 306 G N 0.718 109.527 108.800 0.014 0.000 2.469 306 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.220 306 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.220 306 G C 1.434 176.349 174.900 0.025 0.000 1.136 306 G CA 1.549 46.659 45.100 0.017 0.000 0.759 306 G HN 0.483 nan 8.290 nan 0.000 0.562 307 L N 0.345 121.606 121.223 0.063 0.000 2.131 307 L HA 0.119 4.459 4.340 -0.001 0.000 0.206 307 L C 3.310 180.211 176.870 0.052 0.000 1.087 307 L CA 0.830 55.749 54.840 0.132 0.000 0.767 307 L CB -0.262 41.875 42.059 0.131 0.000 0.917 307 L HN 0.272 nan 8.230 nan 0.000 0.441 308 A N 0.212 123.037 122.820 0.008 0.000 1.969 308 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 308 A C 2.371 179.907 177.584 -0.081 0.000 1.169 308 A CA 1.468 53.490 52.037 -0.024 0.000 0.635 308 A CB -1.050 17.942 19.000 -0.013 0.000 0.810 308 A HN 0.412 nan 8.150 nan 0.000 0.445 309 G N -0.277 108.468 108.800 -0.092 0.000 2.434 309 G HA2 0.049 4.009 3.960 -0.001 0.000 0.214 309 G HA3 0.049 4.009 3.960 -0.001 0.000 0.214 309 G C 1.586 176.325 174.900 -0.269 0.000 1.202 309 G CA 1.161 46.180 45.100 -0.134 0.000 0.788 309 G HN 0.669 nan 8.290 nan 0.000 0.539 310 G N 1.194 109.757 108.800 -0.394 0.000 2.469 310 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.219 310 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.219 310 G C 2.049 176.200 174.900 -1.248 0.000 1.150 310 G CA 1.737 46.218 45.100 -1.032 0.000 0.763 310 G HN 0.699 nan 8.290 nan 0.000 0.561 311 A N 0.582 123.049 122.820 -0.588 0.000 1.902 311 A HA 0.062 4.381 4.320 -0.001 0.000 0.217 311 A C 2.355 179.803 177.584 -0.227 0.000 1.181 311 A CA 1.394 53.285 52.037 -0.244 0.000 0.623 311 A CB -0.218 18.768 19.000 -0.024 0.000 0.818 311 A HN 0.297 nan 8.150 nan 0.000 0.443 312 I N 0.695 121.142 120.570 -0.205 0.000 2.233 312 I HA -0.152 4.018 4.170 -0.001 0.000 0.243 312 I C 2.875 178.897 176.117 -0.160 0.000 1.093 312 I CA 1.974 63.188 61.300 -0.144 0.000 1.380 312 I CB -1.431 36.507 38.000 -0.104 0.000 1.067 312 I HN 0.525 nan 8.210 nan 0.000 0.413 313 S N -0.068 115.508 115.700 -0.208 0.000 2.387 313 S HA -0.048 4.421 4.470 -0.001 0.000 0.226 313 S C 1.745 176.236 174.600 -0.182 0.000 1.026 313 S CA 1.419 59.515 58.200 -0.173 0.000 0.972 313 S CB -0.038 63.063 63.200 -0.165 0.000 0.814 313 S HN 0.428 nan 8.310 nan 0.000 0.477 314 S N -0.731 114.780 115.700 -0.314 0.000 3.829 314 S HA 0.375 4.844 4.470 -0.001 0.000 0.201 314 S C -0.080 174.247 174.600 -0.454 0.000 1.005 314 S CA -0.522 57.505 58.200 -0.288 0.000 0.935 314 S CB -0.570 62.491 63.200 -0.231 0.000 1.181 314 S HN 0.397 nan 8.310 nan 0.000 0.622 318 Y N 3.369 123.699 120.300 0.049 0.000 2.903 318 Y HA 0.124 4.674 4.550 -0.001 0.000 0.338 318 Y C -1.429 174.474 175.900 0.004 0.000 1.265 318 Y CA -1.143 56.984 58.100 0.045 0.000 1.532 318 Y CB -0.825 37.672 38.460 0.061 0.000 1.293 318 Y HN 0.010 nan 8.280 nan 0.000 0.609 322 Q N 1.820 121.827 119.800 0.344 0.000 2.387 322 Q HA 0.907 5.247 4.340 -0.001 0.000 0.273 322 Q C -1.840 174.219 176.000 0.099 0.000 1.089 322 Q CA -0.799 55.133 55.803 0.215 0.000 0.824 322 Q CB 3.260 32.049 28.738 0.084 0.000 1.367 322 Q HN 0.502 nan 8.270 nan 0.000 0.443 323 F N -0.091 119.671 119.950 -0.314 0.000 2.693 323 F HA 0.695 5.221 4.527 -0.001 0.000 0.309 323 F C -1.781 173.762 175.800 -0.430 0.000 1.129 323 F CA -0.909 56.744 58.000 -0.580 0.000 0.948 323 F CB 2.023 40.137 39.000 -1.476 0.000 1.315 323 F HN 0.793 nan 8.300 nan 0.000 0.447 324 R N 4.754 124.562 120.500 -1.152 0.000 2.621 324 R HA 0.693 5.033 4.340 -0.001 0.000 0.284 324 R C -2.348 173.333 176.300 -1.030 0.000 0.998 324 R CA -0.685 54.886 56.100 -0.881 0.000 0.895 324 R CB 1.581 31.611 30.300 -0.450 0.000 1.195 324 R HN 0.612 nan 8.270 nan 0.000 0.450 325 L N 5.174 125.887 121.223 -0.851 0.000 2.346 325 L HA 0.603 4.942 4.340 -0.001 0.000 0.276 325 L C -2.095 174.575 176.870 -0.334 0.000 1.006 325 L CA -2.376 52.118 54.840 -0.576 0.000 0.817 325 L CB 1.412 43.131 42.059 -0.567 0.000 1.272 325 L HN 0.649 nan 8.230 nan 0.000 0.421 326 P HA 0.175 nan 4.420 nan 0.000 0.274 326 P C -0.357 176.859 177.300 -0.139 0.000 1.237 326 P CA -0.447 62.533 63.100 -0.199 0.000 0.793 326 P CB 1.097 32.693 31.700 -0.173 0.000 0.977 327 E N 0.421 120.579 120.200 -0.071 0.000 2.410 327 E HA -0.025 4.325 4.350 -0.001 0.000 0.255 327 E C 0.634 177.316 176.600 0.138 0.000 1.194 327 E CA -0.014 56.377 56.400 -0.014 0.000 0.955 327 E CB 0.122 29.864 29.700 0.070 0.000 0.988 327 E HN 0.397 nan 8.360 nan 0.000 0.461 328 D N 0.596 121.051 120.400 0.092 0.000 2.149 328 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 328 D C 1.738 178.010 176.300 -0.046 0.000 0.990 328 D CA 1.422 55.466 54.000 0.074 0.000 0.839 328 D CB -0.077 40.746 40.800 0.039 0.000 0.948 328 D HN 0.603 nan 8.370 nan 0.000 0.460 329 G N -0.146 108.638 108.800 -0.025 0.000 2.572 329 G HA2 0.041 4.000 3.960 -0.001 0.000 0.216 329 G HA3 0.041 4.000 3.960 -0.001 0.000 0.216 329 G C 1.163 175.978 174.900 -0.142 0.000 1.133 329 G CA 0.504 45.550 45.100 -0.089 0.000 0.791 329 G HN 0.323 nan 8.290 nan 0.000 0.538 330 A N -0.295 122.495 122.820 -0.050 0.000 2.460 330 A HA 0.654 4.974 4.320 -0.001 0.000 0.258 330 A C 0.046 177.669 177.584 0.066 0.000 1.300 330 A CA -0.401 51.642 52.037 0.011 0.000 0.913 330 A CB -0.412 18.619 19.000 0.051 0.000 1.031 330 A HN 0.605 nan 8.150 nan 0.000 0.512 331 F N -2.773 117.130 119.950 -0.078 0.000 2.741 331 F HA 0.731 5.257 4.527 -0.001 0.000 0.313 331 F C -0.575 175.189 175.800 -0.060 0.000 1.153 331 F CA -0.741 57.214 58.000 -0.075 0.000 0.931 331 F CB 0.803 39.752 39.000 -0.084 0.000 1.335 331 F HN -0.035 nan 8.300 nan 0.000 0.460 332 S N 0.653 116.451 115.700 0.164 0.000 2.568 332 S HA 0.875 5.345 4.470 -0.001 0.000 0.293 332 S C -0.956 173.770 174.600 0.210 0.000 1.089 332 S CA -0.462 57.769 58.200 0.051 0.000 0.945 332 S CB 1.573 64.771 63.200 -0.003 0.000 1.077 332 S HN 1.484 nan 8.310 nan 0.000 0.485 333 A N 1.812 124.703 122.820 0.119 0.000 2.621 333 A HA 0.605 4.925 4.320 -0.001 0.000 0.329 333 A C 0.230 177.824 177.584 0.016 0.000 1.458 333 A CA -0.711 51.381 52.037 0.092 0.000 1.052 333 A CB -0.906 18.141 19.000 0.079 0.000 1.142 333 A HN 1.576 nan 8.150 nan 0.000 0.523 334 V N 0.101 120.006 119.914 -0.015 0.000 2.539 334 V HA 0.466 4.586 4.120 -0.001 0.000 0.292 334 V C -0.148 175.900 176.094 -0.076 0.000 1.045 334 V CA -0.918 61.351 62.300 -0.051 0.000 0.945 334 V CB 1.687 33.467 31.823 -0.073 0.000 0.993 334 V HN 0.654 nan 8.190 nan 0.000 0.464 335 D N 2.980 123.348 120.400 -0.053 0.000 2.313 335 D HA 0.475 5.115 4.640 -0.001 0.000 0.239 335 D C -0.051 176.217 176.300 -0.054 0.000 1.142 335 D CA 0.057 54.030 54.000 -0.044 0.000 0.847 335 D CB 1.790 42.579 40.800 -0.018 0.000 1.082 335 D HN 0.802 nan 8.370 nan 0.000 0.480 336 V N 1.071 120.945 119.914 -0.067 0.000 3.184 336 V HA 0.388 4.508 4.120 -0.001 0.000 0.308 336 V C 1.100 177.205 176.094 0.018 0.000 1.243 336 V CA -0.538 61.735 62.300 -0.044 0.000 1.058 336 V CB 1.398 33.148 31.823 -0.122 0.000 1.183 336 V HN 0.326 nan 8.190 nan 0.000 0.471 337 D N 0.500 120.934 120.400 0.057 0.000 2.117 337 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 337 D C 1.910 178.271 176.300 0.101 0.000 0.987 337 D CA 2.019 56.065 54.000 0.077 0.000 0.829 337 D CB -0.052 40.801 40.800 0.089 0.000 0.961 337 D HN 0.805 nan 8.370 nan 0.000 0.460 338 A N 0.430 123.339 122.820 0.149 0.000 2.248 338 A HA 0.337 4.657 4.320 -0.001 0.000 0.210 338 A C 1.271 178.958 177.584 0.172 0.000 1.174 338 A CA 1.387 53.545 52.037 0.202 0.000 0.750 338 A CB -0.278 18.912 19.000 0.316 0.000 0.780 338 A HN 0.380 nan 8.150 nan 0.000 0.478 339 G N -0.593 108.265 108.800 0.096 0.000 2.378 339 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.198 339 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.198 339 G C -0.495 174.416 174.900 0.019 0.000 1.223 339 G CA -0.195 44.944 45.100 0.065 0.000 1.088 339 G HN 0.470 nan 8.290 nan 0.000 0.530 340 N N 0.668 119.376 118.700 0.014 0.000 2.406 340 N HA 0.458 5.198 4.740 -0.001 0.000 0.251 340 N C 0.358 175.854 175.510 -0.023 0.000 1.069 340 N CA 0.499 53.542 53.050 -0.012 0.000 0.947 340 N CB 1.061 39.548 38.487 0.000 0.000 1.111 340 N HN 1.310 nan 8.380 nan 0.000 0.497 341 V N 1.726 121.598 119.914 -0.070 0.000 3.166 341 V HA 0.624 4.743 4.120 -0.001 0.000 0.317 341 V C -0.258 175.811 176.094 -0.040 0.000 1.136 341 V CA -0.930 61.331 62.300 -0.064 0.000 1.035 341 V CB 1.862 33.591 31.823 -0.156 0.000 1.110 341 V HN 0.368 nan 8.190 nan 0.000 0.450 342 L N 2.564 123.788 121.223 0.002 0.000 2.313 342 L HA 0.712 5.052 4.340 -0.001 0.000 0.273 342 L C 0.431 177.363 176.870 0.105 0.000 1.028 342 L CA -0.534 54.307 54.840 0.001 0.000 0.871 342 L CB 1.049 42.945 42.059 -0.272 0.000 1.242 342 L HN 0.918 nan 8.230 nan 0.000 0.434 343 A N 4.778 127.689 122.820 0.152 0.000 2.362 343 A HA 0.539 4.859 4.320 -0.001 0.000 0.276 343 A C 0.002 177.693 177.584 0.178 0.000 1.153 343 A CA -0.288 51.879 52.037 0.216 0.000 0.813 343 A CB 0.075 19.172 19.000 0.161 0.000 1.081 343 A HN 0.677 nan 8.150 nan 0.000 0.507 344 I N 3.316 123.940 120.570 0.090 0.000 2.322 344 I HA 0.072 4.242 4.170 -0.001 0.000 0.292 344 I C 0.458 176.525 176.117 -0.083 0.000 1.060 344 I CA -0.378 60.821 61.300 -0.167 0.000 1.309 344 I CB 1.101 38.610 38.000 -0.819 0.000 1.415 344 I HN 0.875 nan 8.210 nan 0.000 0.492 345 D N 3.566 123.959 120.400 -0.013 0.000 2.149 345 D HA -0.198 4.442 4.640 -0.001 0.000 0.198 345 D C 0.571 176.886 176.300 0.026 0.000 0.990 345 D CA 1.188 55.206 54.000 0.031 0.000 0.839 345 D CB -0.003 40.807 40.800 0.016 0.000 0.948 345 D HN 0.334 nan 8.370 nan 0.000 0.460 346 D N -1.241 119.125 120.400 -0.056 0.000 2.404 346 D HA 0.121 4.761 4.640 -0.001 0.000 0.267 346 D C -0.271 175.977 176.300 -0.086 0.000 1.194 346 D CA -0.784 53.199 54.000 -0.028 0.000 0.910 346 D CB -0.296 40.485 40.800 -0.031 0.000 1.090 346 D HN 0.106 nan 8.370 nan 0.000 0.511 347 W N 1.531 122.817 121.300 -0.023 0.000 2.363 347 W HA -0.096 4.564 4.660 -0.000 0.000 0.296 347 W C 1.563 178.045 176.519 -0.062 0.000 1.212 347 W CA 0.563 57.876 57.345 -0.053 0.000 1.260 347 W CB 0.238 29.653 29.460 -0.074 0.000 1.131 347 W HN 0.350 nan 8.180 nan 0.000 0.530 348 D N -0.430 120.070 120.400 0.166 0.000 2.178 348 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 348 D C 2.161 178.435 176.300 -0.043 0.000 0.980 348 D CA 1.788 55.846 54.000 0.097 0.000 0.842 348 D CB -0.620 40.234 40.800 0.090 0.000 0.948 348 D HN 0.124 nan 8.370 nan 0.000 0.472 349 A N 0.594 123.322 122.820 -0.153 0.000 1.903 349 A HA 0.241 4.561 4.320 -0.001 0.000 0.213 349 A C 2.250 179.448 177.584 -0.643 0.000 1.185 349 A CA 1.317 53.083 52.037 -0.452 0.000 0.628 349 A CB -0.765 18.015 19.000 -0.367 0.000 0.830 349 A HN 0.182 nan 8.150 nan 0.000 0.446 350 A N 0.347 122.974 122.820 -0.321 0.000 1.903 350 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 350 A C 2.255 179.868 177.584 0.048 0.000 1.191 350 A CA 1.998 53.949 52.037 -0.143 0.000 0.638 350 A CB -0.509 18.360 19.000 -0.218 0.000 0.823 350 A HN 0.558 nan 8.150 nan 0.000 0.451 351 R N -1.034 119.523 120.500 0.095 0.000 2.073 351 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 351 R C 2.384 178.712 176.300 0.047 0.000 1.120 351 R CA 1.368 57.597 56.100 0.216 0.000 0.967 351 R CB -0.315 30.136 30.300 0.252 0.000 0.862 351 R HN 0.823 nan 8.270 nan 0.000 0.436 352 E N 0.400 120.447 120.200 -0.254 0.000 2.058 352 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 352 E C 1.592 178.016 176.600 -0.293 0.000 0.997 352 E CA 1.563 57.570 56.400 -0.655 0.000 0.801 352 E CB -0.020 29.152 29.700 -0.879 0.000 0.746 352 E HN 0.585 nan 8.360 nan 0.000 0.450 353 H N -0.394 118.465 119.070 -0.351 0.000 2.326 353 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 353 H C 2.309 177.459 175.328 -0.297 0.000 1.081 353 H CA 0.819 56.474 56.048 -0.655 0.000 1.334 353 H CB 0.036 29.362 29.762 -0.727 0.000 1.385 353 H HN 0.180 nan 8.280 nan 0.000 0.504 354 L N 1.331 122.654 121.223 0.167 0.000 1.989 354 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 354 L C 2.120 179.165 176.870 0.292 0.000 1.071 354 L CA 1.675 56.702 54.840 0.312 0.000 0.749 354 L CB -0.397 41.864 42.059 0.337 0.000 0.890 354 L HN 0.220 nan 8.230 nan 0.000 0.431 355 Q N -1.122 118.849 119.800 0.285 0.000 2.226 355 Q HA -0.155 4.185 4.340 -0.001 0.000 0.204 355 Q C 2.276 178.474 176.000 0.330 0.000 0.975 355 Q CA 1.045 57.083 55.803 0.392 0.000 0.866 355 Q CB -0.147 28.839 28.738 0.414 0.000 0.915 355 Q HN 0.433 nan 8.270 nan 0.000 0.440 356 R N 0.015 120.630 120.500 0.191 0.000 2.057 356 R HA -0.085 4.254 4.340 -0.001 0.000 0.229 356 R C 2.120 178.495 176.300 0.125 0.000 1.136 356 R CA 0.947 57.149 56.100 0.169 0.000 0.952 356 R CB -0.660 29.741 30.300 0.170 0.000 0.848 356 R HN 0.268 nan 8.270 nan 0.000 0.430 357 F N 1.653 121.556 119.950 -0.078 0.000 2.115 357 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 357 F C 1.995 177.700 175.800 -0.160 0.000 1.092 357 F CA 1.536 59.428 58.000 -0.181 0.000 1.245 357 F CB -0.219 38.552 39.000 -0.381 0.000 0.995 357 F HN -0.082 nan 8.300 nan 0.000 0.481 358 I N -1.914 118.476 120.570 -0.299 0.000 2.385 358 I HA -0.211 3.959 4.170 -0.001 0.000 0.244 358 I C 1.521 177.292 176.117 -0.576 0.000 1.089 358 I CA 0.871 61.817 61.300 -0.590 0.000 1.410 358 I CB -0.452 37.175 38.000 -0.622 0.000 1.117 358 I HN -0.008 nan 8.210 nan 0.000 0.429 359 Y N 0.673 120.944 120.300 -0.048 0.000 2.478 359 Y HA 0.125 4.675 4.550 -0.000 0.000 0.261 359 Y C 1.174 177.061 175.900 -0.022 0.000 1.127 359 Y CA -0.425 57.662 58.100 -0.021 0.000 1.288 359 Y CB -0.198 38.282 38.460 0.034 0.000 1.084 359 Y HN 0.117 nan 8.280 nan 0.000 0.530 360 E N 0.127 120.374 120.200 0.079 0.000 3.304 360 E HA -0.383 3.966 4.350 -0.001 0.000 0.365 360 E C 0.948 177.604 176.600 0.093 0.000 1.512 360 E CA 1.497 57.925 56.400 0.045 0.000 1.642 360 E CB -1.212 28.460 29.700 -0.045 0.000 1.738 360 E HN 0.569 nan 8.360 nan 0.000 0.483 361 D N 0.658 121.090 120.400 0.054 0.000 2.309 361 D HA -0.106 4.533 4.640 -0.001 0.000 0.212 361 D C 1.503 177.845 176.300 0.069 0.000 0.968 361 D CA 1.721 55.755 54.000 0.057 0.000 0.882 361 D CB -0.426 40.389 40.800 0.026 0.000 0.918 361 D HN 0.245 nan 8.370 nan 0.000 0.503 362 T N 0.845 115.451 114.554 0.086 0.000 2.881 362 T HA -0.104 4.245 4.350 -0.001 0.000 0.270 362 T C 1.820 176.556 174.700 0.060 0.000 1.068 362 T CA 1.460 63.604 62.100 0.073 0.000 1.131 362 T CB -0.121 68.809 68.868 0.102 0.000 0.871 362 T HN 0.339 nan 8.240 nan 0.000 0.479 363 V N -0.959 119.023 119.914 0.113 0.000 3.421 363 V HA 0.245 4.364 4.120 -0.001 0.000 0.316 363 V C 1.165 177.329 176.094 0.118 0.000 1.347 363 V CA 0.018 62.384 62.300 0.109 0.000 1.183 363 V CB -0.291 31.676 31.823 0.240 0.000 1.092 363 V HN 0.039 nan 8.190 nan 0.000 0.433 364 D N 2.367 122.822 120.400 0.092 0.000 2.149 364 D HA -0.044 4.596 4.640 -0.001 0.000 0.198 364 D C -0.296 176.023 176.300 0.032 0.000 0.990 364 D CA 1.625 55.673 54.000 0.080 0.000 0.839 364 D CB -1.195 39.640 40.800 0.058 0.000 0.948 364 D HN 0.436 nan 8.370 nan 0.000 0.460 365 P HA -0.041 nan 4.420 nan 0.000 0.220 365 P C 1.203 178.445 177.300 -0.097 0.000 1.148 365 P CA 0.749 63.826 63.100 -0.038 0.000 0.803 365 P CB 0.160 31.835 31.700 -0.042 0.000 0.782 366 I N -2.955 117.501 120.570 -0.189 0.000 2.339 366 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 366 I C 1.431 177.291 176.117 -0.427 0.000 1.096 366 I CA 1.547 62.594 61.300 -0.421 0.000 1.408 366 I CB -0.836 36.684 38.000 -0.800 0.000 1.092 366 I HN -0.086 nan 8.210 nan 0.000 0.423 367 Y N 0.421 120.749 120.300 0.046 0.000 2.481 367 Y HA 0.589 5.139 4.550 -0.000 0.000 0.247 367 Y C 1.219 177.152 175.900 0.055 0.000 1.151 367 Y CA -0.324 57.810 58.100 0.057 0.000 1.238 367 Y CB -0.220 38.288 38.460 0.079 0.000 1.179 367 Y HN 0.107 nan 8.280 nan 0.000 0.524 368 G N 1.782 110.671 108.800 0.147 0.000 2.755 368 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.686 368 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.686 368 G C -2.798 172.175 174.900 0.120 0.000 1.427 368 G CA -1.231 43.933 45.100 0.107 0.000 0.873 368 G HN -0.010 nan 8.290 nan 0.000 0.580 369 P HA 0.398 nan 4.420 nan 0.000 0.266 369 P C -0.056 177.288 177.300 0.073 0.000 1.195 369 P CA 0.366 63.509 63.100 0.071 0.000 0.768 369 P CB 1.577 33.304 31.700 0.044 0.000 0.838 370 S N 0.713 116.454 115.700 0.069 0.000 2.599 370 S HA 0.416 4.886 4.470 -0.001 0.000 0.294 370 S C 0.691 175.297 174.600 0.010 0.000 1.094 370 S CA -0.385 57.847 58.200 0.054 0.000 0.931 370 S CB 1.497 64.752 63.200 0.091 0.000 1.093 370 S HN 0.405 nan 8.310 nan 0.000 0.488 371 T N 1.529 116.072 114.554 -0.018 0.000 3.069 371 T HA 0.251 4.601 4.350 -0.001 0.000 0.252 371 T C -0.113 174.521 174.700 -0.111 0.000 1.053 371 T CA 0.078 62.147 62.100 -0.051 0.000 0.964 371 T CB -0.141 68.702 68.868 -0.042 0.000 1.005 371 T HN 0.492 nan 8.240 nan 0.000 0.532 372 E N 2.637 122.749 120.200 -0.147 0.000 2.366 372 E HA 0.284 4.633 4.350 -0.001 0.000 0.266 372 E C 0.203 176.527 176.600 -0.460 0.000 1.051 372 E CA 0.074 56.265 56.400 -0.349 0.000 0.884 372 E CB 1.332 30.765 29.700 -0.445 0.000 1.006 372 E HN 0.412 nan 8.360 nan 0.000 0.417 373 T N -0.227 113.969 114.554 -0.597 0.000 2.863 373 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 373 T C -0.791 173.457 174.700 -0.753 0.000 1.009 373 T CA -0.724 61.081 62.100 -0.493 0.000 0.989 373 T CB 0.548 69.259 68.868 -0.262 0.000 1.004 373 T HN 0.254 nan 8.240 nan 0.000 0.455 374 Y N 0.611 120.764 120.300 -0.244 0.000 2.485 374 Y HA 0.723 5.273 4.550 -0.000 0.000 0.345 374 Y C 1.005 176.639 175.900 -0.443 0.000 0.998 374 Y CA 0.088 57.904 58.100 -0.474 0.000 1.059 374 Y CB 2.178 40.113 38.460 -0.875 0.000 1.234 374 Y HN 1.419 nan 8.280 nan 0.000 0.461 375 G N 0.739 109.351 108.800 -0.313 0.000 2.710 375 G HA2 0.107 4.067 3.960 -0.001 0.000 0.668 375 G HA3 0.107 4.067 3.960 -0.001 0.000 0.668 375 G C -1.179 173.781 174.900 0.101 0.000 1.320 375 G CA -0.698 44.333 45.100 -0.115 0.000 0.860 375 G HN 0.707 nan 8.290 nan 0.000 0.538 376 S N -0.208 115.611 115.700 0.199 0.000 2.571 376 S HA 0.558 5.028 4.470 -0.001 0.000 0.284 376 S C 0.105 174.864 174.600 0.265 0.000 1.128 376 S CA -0.108 58.212 58.200 0.200 0.000 0.970 376 S CB 2.031 65.293 63.200 0.104 0.000 1.039 376 S HN 0.999 nan 8.310 nan 0.000 0.485 377 E N 0.000 120.365 120.200 0.275 0.000 2.725 377 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 377 E CA 0.000 56.329 56.400 -0.118 0.000 0.976 377 E CB 0.000 29.579 29.700 -0.201 0.000 0.812 377 E HN 0.000 nan 8.360 nan 0.000 0.440