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 1xqh_1_A DATA FIRST_RESID 117 DATA SEQUENCE GVCWIYYPDG GSLVGEVNED GEMTGEKIAY VYPDERTALY GKFIDGEMIE DATA SEQUENCE GKLATLMSTE EGRPHFELMP GNSVYHFDKS TSSCISTNAL LPDPYESERV DATA SEQUENCE YVAESLISSA GEGLFSKVAV GPNTVMSFYN GVRITHQEVD SRDWALNGNT DATA SEQUENCE LSLDEETVID VPEPYNHVSK YCASLGHKAN HSFTPNCIYD MFVHPRFGPI DATA SEQUENCE KCIRTLRAVE ADEELTVAYG YDHSPPGKSG PEAPEWYQVE LKAFQATQQK 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 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.989 3.960 0.048 0.000 0.244 117 G C 0.000 174.906 174.900 0.011 0.000 0.946 117 G CA 0.000 45.111 45.100 0.019 0.000 0.502 118 V N 0.622 120.546 119.914 0.018 0.000 2.583 118 V HA 0.040 4.189 4.120 0.048 0.000 0.302 118 V C 0.877 176.990 176.094 0.031 0.000 1.033 118 V CA 0.133 62.430 62.300 -0.005 0.000 1.194 118 V CB -0.222 31.623 31.823 0.037 0.000 0.879 118 V HN 0.667 nan 8.190 nan 0.000 0.482 119 C N 5.385 124.652 119.300 -0.055 0.000 2.411 119 C HA 0.668 5.157 4.460 0.048 0.000 0.330 119 C C -0.302 174.630 174.990 -0.095 0.000 1.224 119 C CA -0.925 58.096 59.018 0.007 0.000 1.770 119 C CB 1.087 28.809 27.740 -0.030 0.000 2.297 119 C HN 0.928 nan 8.230 nan 0.000 0.507 120 W N 2.723 123.986 121.300 -0.061 0.000 2.587 120 W HA 0.715 5.403 4.660 0.046 0.000 0.324 120 W C -0.458 175.969 176.519 -0.153 0.000 1.040 120 W CA -0.576 56.690 57.345 -0.133 0.000 1.222 120 W CB 0.689 30.127 29.460 -0.037 0.000 1.381 120 W HN 0.337 nan 8.180 nan 0.000 0.483 121 I N 4.139 124.643 120.570 -0.110 0.000 2.382 121 I HA 0.228 4.427 4.170 0.048 0.000 0.285 121 I C -1.018 174.874 176.117 -0.375 0.000 1.007 121 I CA -1.109 60.079 61.300 -0.187 0.000 1.142 121 I CB 0.744 38.579 38.000 -0.276 0.000 1.289 121 I HN 0.269 nan 8.210 nan 0.000 0.453 122 Y N 5.345 125.540 120.300 -0.174 0.000 2.320 122 Y HA 0.373 4.952 4.550 0.047 0.000 0.334 122 Y C -0.096 175.656 175.900 -0.246 0.000 1.055 122 Y CA -0.171 57.833 58.100 -0.159 0.000 1.143 122 Y CB 0.918 39.355 38.460 -0.037 0.000 1.193 122 Y HN 0.353 nan 8.280 nan 0.000 0.477 123 Y N 4.091 124.461 120.300 0.117 0.000 2.307 123 Y HA 0.190 4.769 4.550 0.048 0.000 0.324 123 Y C -1.254 174.689 175.900 0.072 0.000 1.238 123 Y CA -2.110 56.016 58.100 0.043 0.000 1.280 123 Y CB 0.341 38.764 38.460 -0.062 0.000 1.248 123 Y HN 0.516 nan 8.280 nan 0.000 0.508 124 P HA -0.166 nan 4.420 nan 0.000 0.221 124 P C 0.386 177.774 177.300 0.146 0.000 1.145 124 P CA 1.662 64.846 63.100 0.141 0.000 0.795 124 P CB 0.031 31.800 31.700 0.114 0.000 0.775 125 D N -2.269 118.211 120.400 0.134 0.000 2.363 125 D HA 0.082 4.751 4.640 0.048 0.000 0.220 125 D C 1.507 177.944 176.300 0.227 0.000 0.994 125 D CA 0.899 54.992 54.000 0.155 0.000 0.890 125 D CB -0.751 40.054 40.800 0.008 0.000 0.906 125 D HN 0.227 nan 8.370 nan 0.000 0.530 126 G N -0.946 107.992 108.800 0.229 0.000 2.232 126 G HA2 -0.166 3.823 3.960 0.048 0.000 0.226 126 G HA3 -0.166 3.823 3.960 0.048 0.000 0.226 126 G C 0.712 175.792 174.900 0.300 0.000 0.996 126 G CA -0.108 45.157 45.100 0.274 0.000 0.626 126 G HN 0.778 nan 8.290 nan 0.000 0.509 127 G N 0.064 109.010 108.800 0.244 0.000 2.634 127 G HA2 0.665 4.654 3.960 0.048 0.000 0.255 127 G HA3 0.665 4.654 3.960 0.048 0.000 0.255 127 G C 0.277 175.257 174.900 0.132 0.000 1.205 127 G CA 1.223 46.406 45.100 0.140 0.000 0.884 127 G HN 1.817 nan 8.290 nan 0.000 0.549 128 S N -1.155 114.428 115.700 -0.195 0.000 2.565 128 S HA 0.598 5.097 4.470 0.048 0.000 0.269 128 S C -1.540 172.883 174.600 -0.296 0.000 1.153 128 S CA -0.869 57.121 58.200 -0.350 0.000 0.835 128 S CB 1.881 64.594 63.200 -0.811 0.000 1.122 128 S HN 0.622 nan 8.310 nan 0.000 0.462 129 L N 1.692 122.736 121.223 -0.299 0.000 2.322 129 L HA 0.849 5.218 4.340 0.048 0.000 0.281 129 L C -1.216 175.393 176.870 -0.435 0.000 1.014 129 L CA -0.436 54.225 54.840 -0.297 0.000 0.815 129 L CB 1.602 43.533 42.059 -0.213 0.000 1.247 129 L HN 0.782 nan 8.230 nan 0.000 0.421 130 V N 3.253 122.839 119.914 -0.546 0.000 2.760 130 V HA 1.021 5.170 4.120 0.048 0.000 0.309 130 V C 0.061 175.835 176.094 -0.533 0.000 1.077 130 V CA -0.158 61.711 62.300 -0.718 0.000 0.910 130 V CB 1.383 32.466 31.823 -1.233 0.000 1.008 130 V HN 0.967 nan 8.190 nan 0.000 0.424 131 G N 2.542 111.078 108.800 -0.440 0.000 2.313 131 G HA2 0.381 4.370 3.960 0.048 0.000 0.296 131 G HA3 0.381 4.370 3.960 0.048 0.000 0.296 131 G C -1.610 173.176 174.900 -0.190 0.000 1.356 131 G CA -0.848 44.085 45.100 -0.278 0.000 0.833 131 G HN 0.574 nan 8.290 nan 0.000 0.552 132 E N -0.110 120.019 120.200 -0.117 0.000 2.316 132 E HA 0.399 4.778 4.350 0.048 0.000 0.275 132 E C 0.716 177.270 176.600 -0.077 0.000 1.029 132 E CA -0.436 55.920 56.400 -0.073 0.000 0.871 132 E CB 2.020 31.697 29.700 -0.039 0.000 1.022 132 E HN 0.632 nan 8.360 nan 0.000 0.418 133 V N 0.568 120.446 119.914 -0.060 0.000 2.904 133 V HA 0.232 4.381 4.120 0.048 0.000 0.305 133 V C 0.278 176.351 176.094 -0.036 0.000 1.067 133 V CA -1.146 61.122 62.300 -0.054 0.000 1.044 133 V CB 1.130 32.926 31.823 -0.045 0.000 1.050 133 V HN 0.694 nan 8.190 nan 0.000 0.475 134 N N 0.973 119.654 118.700 -0.032 0.000 2.405 134 N HA 0.163 4.932 4.740 0.048 0.000 0.269 134 N C 0.611 176.111 175.510 -0.017 0.000 1.249 134 N CA -0.146 52.891 53.050 -0.022 0.000 0.974 134 N CB 0.111 38.586 38.487 -0.020 0.000 1.204 134 N HN 0.755 nan 8.380 nan 0.000 0.565 135 E N -0.966 119.227 120.200 -0.013 0.000 2.253 135 E HA -0.212 4.167 4.350 0.048 0.000 0.202 135 E C -0.121 176.473 176.600 -0.010 0.000 1.014 135 E CA 1.516 57.910 56.400 -0.010 0.000 0.823 135 E CB -0.147 29.548 29.700 -0.008 0.000 0.736 135 E HN 0.578 nan 8.360 nan 0.000 0.478 136 D N -1.050 119.342 120.400 -0.012 0.000 2.342 136 D HA 0.080 4.749 4.640 0.048 0.000 0.221 136 D C 0.937 177.228 176.300 -0.015 0.000 1.101 136 D CA 0.617 54.610 54.000 -0.012 0.000 0.837 136 D CB 0.908 41.700 40.800 -0.012 0.000 0.938 136 D HN 0.285 nan 8.370 nan 0.000 0.508 137 G N 1.889 110.679 108.800 -0.018 0.000 2.153 137 G HA2 -0.293 3.696 3.960 0.048 0.000 0.252 137 G HA3 -0.293 3.696 3.960 0.048 0.000 0.252 137 G C 0.029 174.912 174.900 -0.029 0.000 0.994 137 G CA -0.046 45.041 45.100 -0.022 0.000 0.698 137 G HN 0.355 nan 8.290 nan 0.000 0.521 138 E N -0.137 120.046 120.200 -0.029 0.000 2.249 138 E HA 0.426 4.805 4.350 0.048 0.000 0.280 138 E C 0.804 177.378 176.600 -0.044 0.000 1.016 138 E CA -0.770 55.610 56.400 -0.033 0.000 0.830 138 E CB 0.598 30.283 29.700 -0.024 0.000 1.081 138 E HN 0.090 nan 8.360 nan 0.000 0.395 139 M N 3.021 122.589 119.600 -0.054 0.000 3.442 139 M HA 0.082 4.591 4.480 0.048 0.000 0.232 139 M C -0.630 175.647 176.300 -0.040 0.000 1.508 139 M CA 0.611 55.864 55.300 -0.079 0.000 1.647 139 M CB -0.982 31.552 32.600 -0.111 0.000 1.126 139 M HN 0.348 nan 8.290 nan 0.000 0.557 140 T N 0.744 115.278 114.554 -0.034 0.000 2.841 140 T HA 0.806 5.185 4.350 0.048 0.000 0.285 140 T C 0.231 174.919 174.700 -0.021 0.000 0.991 140 T CA -0.578 61.518 62.100 -0.007 0.000 0.966 140 T CB 2.134 70.996 68.868 -0.010 0.000 0.962 140 T HN 0.798 nan 8.240 nan 0.000 0.438 141 G N 1.537 110.332 108.800 -0.008 0.000 2.324 141 G HA2 0.292 4.281 3.960 0.048 0.000 0.293 141 G HA3 0.292 4.281 3.960 0.048 0.000 0.293 141 G C -0.616 174.265 174.900 -0.032 0.000 1.297 141 G CA -0.682 44.401 45.100 -0.029 0.000 0.853 141 G HN 0.444 nan 8.290 nan 0.000 0.535 142 E N -0.439 119.725 120.200 -0.059 0.000 2.481 142 E HA 0.114 4.493 4.350 0.048 0.000 0.198 142 E C 0.378 176.849 176.600 -0.215 0.000 1.027 142 E CA 0.263 56.611 56.400 -0.088 0.000 0.900 142 E CB 0.766 30.435 29.700 -0.051 0.000 0.993 142 E HN 0.396 nan 8.360 nan 0.000 0.482 143 K N 1.125 121.381 120.400 -0.241 0.000 3.084 143 K HA 0.362 4.711 4.320 0.048 0.000 0.210 143 K C -0.114 176.227 176.600 -0.432 0.000 1.137 143 K CA -0.073 55.970 56.287 -0.407 0.000 1.010 143 K CB 0.908 33.369 32.500 -0.064 0.000 0.806 143 K HN -0.035 nan 8.250 nan 0.000 0.460 144 I N 0.949 121.227 120.570 -0.487 0.000 2.577 144 I HA 0.508 4.707 4.170 0.048 0.000 0.305 144 I C -0.226 175.416 176.117 -0.792 0.000 0.986 144 I CA -0.943 60.005 61.300 -0.587 0.000 1.189 144 I CB 1.850 39.477 38.000 -0.621 0.000 1.355 144 I HN 0.060 nan 8.210 nan 0.000 0.476 145 A N 3.919 126.248 122.820 -0.819 0.000 2.486 145 A HA 0.540 4.889 4.320 0.048 0.000 0.300 145 A C -1.702 175.567 177.584 -0.526 0.000 1.048 145 A CA -0.420 51.236 52.037 -0.636 0.000 0.696 145 A CB 1.204 19.782 19.000 -0.702 0.000 1.278 145 A HN 0.609 nan 8.150 nan 0.000 0.405 146 Y N 2.255 122.371 120.300 -0.306 0.000 2.313 146 Y HA 0.565 5.142 4.550 0.045 0.000 0.332 146 Y C -0.781 175.033 175.900 -0.143 0.000 1.071 146 Y CA -0.406 57.575 58.100 -0.198 0.000 1.169 146 Y CB 1.302 39.689 38.460 -0.122 0.000 1.192 146 Y HN 0.450 nan 8.280 nan 0.000 0.487 147 V N 8.015 127.387 119.914 -0.904 0.000 2.384 147 V HA 0.220 4.369 4.120 0.048 0.000 0.287 147 V C -0.517 175.083 176.094 -0.823 0.000 1.020 147 V CA -1.004 60.989 62.300 -0.512 0.000 0.850 147 V CB 0.350 32.126 31.823 -0.078 0.000 0.987 147 V HN 0.740 nan 8.190 nan 0.000 0.436 148 Y N 5.791 125.876 120.300 -0.357 0.000 2.394 148 Y HA 0.105 4.692 4.550 0.061 0.000 0.351 148 Y C -1.024 174.886 175.900 0.017 0.000 1.272 148 Y CA -0.849 57.185 58.100 -0.111 0.000 1.508 148 Y CB 0.198 38.664 38.460 0.010 0.000 1.369 148 Y HN 0.464 nan 8.280 nan 0.000 0.639 149 P HA -0.153 nan 4.420 nan 0.000 0.223 149 P C 0.438 177.931 177.300 0.322 0.000 1.144 149 P CA 1.653 64.937 63.100 0.308 0.000 0.783 149 P CB -0.000 31.920 31.700 0.367 0.000 0.771 150 D N -0.488 120.157 120.400 0.409 0.000 2.363 150 D HA -0.125 4.544 4.640 0.048 0.000 0.226 150 D C 0.422 176.870 176.300 0.246 0.000 1.020 150 D CA 0.177 54.380 54.000 0.337 0.000 0.892 150 D CB -0.969 40.054 40.800 0.371 0.000 0.900 150 D HN 0.165 nan 8.370 nan 0.000 0.531 151 E N -1.144 119.206 120.200 0.249 0.000 2.971 151 E HA -0.319 4.060 4.350 0.048 0.000 0.278 151 E C 1.016 177.736 176.600 0.200 0.000 1.009 151 E CA 0.875 57.405 56.400 0.217 0.000 0.862 151 E CB -1.078 28.729 29.700 0.178 0.000 1.436 151 E HN 0.501 nan 8.360 nan 0.000 0.434 152 R N -0.287 120.347 120.500 0.224 0.000 2.840 152 R HA 0.069 4.438 4.340 0.048 0.000 0.173 152 R C 0.059 176.503 176.300 0.240 0.000 0.791 152 R CA 0.651 56.867 56.100 0.194 0.000 1.069 152 R CB 0.741 31.133 30.300 0.152 0.000 1.537 152 R HN 0.014 nan 8.270 nan 0.000 0.609 153 T N 1.555 116.287 114.554 0.296 0.000 2.869 153 T HA 0.634 5.013 4.350 0.048 0.000 0.295 153 T C -0.484 174.484 174.700 0.445 0.000 0.987 153 T CA 0.013 62.313 62.100 0.335 0.000 1.109 153 T CB 1.522 70.579 68.868 0.315 0.000 0.932 153 T HN 0.386 nan 8.240 nan 0.000 0.518 154 A N 2.968 126.012 122.820 0.374 0.000 2.556 154 A HA 0.770 5.119 4.320 0.048 0.000 0.294 154 A C -1.355 176.368 177.584 0.230 0.000 1.091 154 A CA -0.859 51.339 52.037 0.269 0.000 0.704 154 A CB 1.282 20.402 19.000 0.199 0.000 1.300 154 A HN 0.778 nan 8.150 nan 0.000 0.406 155 L N 1.834 123.166 121.223 0.181 0.000 2.318 155 L HA 0.436 4.805 4.340 0.048 0.000 0.277 155 L C -1.216 175.771 176.870 0.195 0.000 1.008 155 L CA -0.414 54.549 54.840 0.206 0.000 0.846 155 L CB 1.117 43.287 42.059 0.184 0.000 1.220 155 L HN 0.783 nan 8.230 nan 0.000 0.423 156 Y N 2.932 123.221 120.300 -0.018 0.000 2.352 156 Y HA 0.803 5.382 4.550 0.048 0.000 0.339 156 Y C 0.383 176.309 175.900 0.044 0.000 0.992 156 Y CA 0.221 58.237 58.100 -0.139 0.000 1.100 156 Y CB 1.892 40.128 38.460 -0.374 0.000 1.192 156 Y HN 0.663 nan 8.280 nan 0.000 0.458 157 G N 4.632 113.239 108.800 -0.322 0.000 2.439 157 G HA2 -0.016 3.973 3.960 0.048 0.000 0.186 157 G HA3 -0.016 3.973 3.960 0.048 0.000 0.186 157 G C -1.568 173.318 174.900 -0.023 0.000 1.260 157 G CA -1.086 43.896 45.100 -0.196 0.000 1.020 157 G HN 0.635 nan 8.290 nan 0.000 0.470 158 K N 0.356 120.741 120.400 -0.023 0.000 2.349 158 K HA 0.593 4.942 4.320 0.048 0.000 0.288 158 K C -1.312 175.267 176.600 -0.035 0.000 1.058 158 K CA -0.139 56.144 56.287 -0.007 0.000 0.953 158 K CB 0.053 32.518 32.500 -0.058 0.000 0.997 158 K HN 0.216 nan 8.250 nan 0.000 0.477 159 F N 4.202 124.082 119.950 -0.116 0.000 2.577 159 F HA 0.506 5.061 4.527 0.047 0.000 0.318 159 F C -0.147 175.601 175.800 -0.086 0.000 1.065 159 F CA -0.851 57.090 58.000 -0.099 0.000 0.929 159 F CB 1.576 40.504 39.000 -0.120 0.000 1.237 159 F HN 0.261 nan 8.300 nan 0.000 0.468 160 I N 1.914 122.526 120.570 0.070 0.000 2.439 160 I HA 0.225 4.424 4.170 0.048 0.000 0.285 160 I C -0.705 175.418 176.117 0.010 0.000 1.021 160 I CA -0.574 60.739 61.300 0.022 0.000 1.091 160 I CB 1.561 39.554 38.000 -0.011 0.000 1.242 160 I HN 0.609 nan 8.210 nan 0.000 0.439 161 D N 5.401 125.804 120.400 0.005 0.000 2.708 161 D HA -0.199 4.470 4.640 0.048 0.000 0.236 161 D C 1.136 177.429 176.300 -0.012 0.000 1.146 161 D CA 1.688 55.679 54.000 -0.015 0.000 0.662 161 D CB -0.677 40.106 40.800 -0.029 0.000 1.059 161 D HN 1.115 nan 8.370 nan 0.000 0.428 162 G N -0.123 108.699 108.800 0.036 0.000 2.184 162 G HA2 -0.369 3.620 3.960 0.048 0.000 0.264 162 G HA3 -0.369 3.620 3.960 0.048 0.000 0.264 162 G C 0.119 175.101 174.900 0.137 0.000 0.975 162 G CA 0.617 45.763 45.100 0.077 0.000 0.642 162 G HN 0.723 nan 8.290 nan 0.000 0.536 163 E N 0.062 120.277 120.200 0.025 0.000 2.197 163 E HA 0.567 4.946 4.350 0.048 0.000 0.281 163 E C 0.689 177.162 176.600 -0.211 0.000 0.995 163 E CA -0.922 55.382 56.400 -0.161 0.000 0.808 163 E CB 0.395 29.938 29.700 -0.262 0.000 1.093 163 E HN 0.325 nan 8.360 nan 0.000 0.394 164 M N 6.540 125.897 119.600 -0.404 0.000 2.251 164 M HA 0.065 4.574 4.480 0.048 0.000 0.346 164 M C -0.176 175.876 176.300 -0.414 0.000 1.499 164 M CA -0.235 54.507 55.300 -0.930 0.000 1.128 164 M CB 0.451 32.603 32.600 -0.747 0.000 1.809 164 M HN 0.700 nan 8.290 nan 0.000 0.464 165 I N 2.876 123.191 120.570 -0.426 0.000 2.729 165 I HA 0.147 4.346 4.170 0.048 0.000 0.256 165 I C 0.537 176.571 176.117 -0.138 0.000 1.115 165 I CA 1.101 62.296 61.300 -0.175 0.000 1.446 165 I CB -0.368 37.550 38.000 -0.136 0.000 1.176 165 I HN 0.701 nan 8.210 nan 0.000 0.446 166 E N 0.908 120.990 120.200 -0.196 0.000 2.649 166 E HA 0.445 4.824 4.350 0.048 0.000 0.310 166 E C -0.605 175.941 176.600 -0.090 0.000 1.036 166 E CA -0.221 56.117 56.400 -0.103 0.000 0.772 166 E CB 0.940 30.594 29.700 -0.076 0.000 1.513 166 E HN 0.215 nan 8.360 nan 0.000 0.384 167 G N 3.297 112.075 108.800 -0.037 0.000 2.343 167 G HA2 0.433 4.422 3.960 0.048 0.000 0.319 167 G HA3 0.433 4.422 3.960 0.048 0.000 0.319 167 G C -0.669 174.369 174.900 0.231 0.000 1.126 167 G CA -0.498 44.652 45.100 0.085 0.000 0.889 167 G HN 0.258 nan 8.290 nan 0.000 0.457 168 K N 1.223 121.759 120.400 0.227 0.000 2.203 168 K HA 0.342 4.691 4.320 0.048 0.000 0.251 168 K C -0.611 176.159 176.600 0.284 0.000 0.944 168 K CA -0.967 55.472 56.287 0.253 0.000 0.829 168 K CB 2.527 35.132 32.500 0.175 0.000 1.125 168 K HN 0.343 nan 8.250 nan 0.000 0.430 169 L N 2.438 123.856 121.223 0.326 0.000 2.559 169 L HA 0.126 4.495 4.340 0.048 0.000 0.274 169 L C -0.596 176.384 176.870 0.183 0.000 1.205 169 L CA 1.030 56.028 54.840 0.264 0.000 0.907 169 L CB -0.021 42.199 42.059 0.269 0.000 1.153 169 L HN 0.815 nan 8.230 nan 0.000 0.490 170 A N 3.281 126.201 122.820 0.167 0.000 2.569 170 A HA 0.854 5.203 4.320 0.048 0.000 0.290 170 A C -0.680 177.005 177.584 0.169 0.000 1.136 170 A CA -0.555 51.556 52.037 0.123 0.000 0.710 170 A CB 1.445 20.470 19.000 0.042 0.000 1.303 170 A HN 0.588 nan 8.150 nan 0.000 0.413 171 T N 1.191 115.836 114.554 0.153 0.000 2.824 171 T HA 0.463 4.842 4.350 0.048 0.000 0.282 171 T C -0.774 174.030 174.700 0.172 0.000 0.993 171 T CA -0.289 61.905 62.100 0.157 0.000 0.967 171 T CB 1.146 70.062 68.868 0.080 0.000 0.960 171 T HN 0.668 nan 8.240 nan 0.000 0.441 172 L N 5.126 126.452 121.223 0.172 0.000 2.385 172 L HA 0.264 4.633 4.340 0.048 0.000 0.285 172 L C 1.147 177.974 176.870 -0.073 0.000 1.125 172 L CA 0.015 54.814 54.840 -0.069 0.000 0.890 172 L CB -0.174 41.889 42.059 0.007 0.000 1.251 172 L HN 0.633 nan 8.230 nan 0.000 0.445 173 M N 1.796 121.315 119.600 -0.135 0.000 2.156 173 M HA 0.077 4.586 4.480 0.048 0.000 0.264 173 M C 0.741 177.038 176.300 -0.004 0.000 1.067 173 M CA 0.903 56.178 55.300 -0.042 0.000 1.131 173 M CB -1.287 31.300 32.600 -0.020 0.000 1.368 173 M HN 0.789 nan 8.290 nan 0.000 0.416 174 S N -1.826 113.861 115.700 -0.023 0.000 2.611 174 S HA 0.521 5.020 4.470 0.048 0.000 0.270 174 S C -0.779 173.821 174.600 0.001 0.000 1.131 174 S CA -1.015 57.189 58.200 0.008 0.000 0.826 174 S CB 2.078 65.300 63.200 0.036 0.000 1.095 174 S HN 0.105 nan 8.310 nan 0.000 0.461 175 T N 1.596 116.161 114.554 0.019 0.000 2.881 175 T HA 0.634 5.013 4.350 0.048 0.000 0.290 175 T C -1.639 173.081 174.700 0.034 0.000 1.000 175 T CA -0.550 61.581 62.100 0.052 0.000 0.978 175 T CB 1.667 70.576 68.868 0.070 0.000 0.997 175 T HN 0.585 nan 8.240 nan 0.000 0.443 176 E N 2.356 122.585 120.200 0.047 0.000 2.182 176 E HA 0.214 4.593 4.350 0.048 0.000 0.258 176 E C -0.369 176.256 176.600 0.042 0.000 0.879 176 E CA -0.392 56.025 56.400 0.028 0.000 0.754 176 E CB 1.135 30.844 29.700 0.015 0.000 1.162 176 E HN 0.795 nan 8.360 nan 0.000 0.419 177 E N 1.613 121.829 120.200 0.026 0.000 2.297 177 E HA -0.307 4.072 4.350 0.048 0.000 0.228 177 E C 0.704 177.348 176.600 0.073 0.000 1.213 177 E CA 0.540 56.958 56.400 0.030 0.000 0.712 177 E CB -1.315 28.401 29.700 0.027 0.000 1.202 177 E HN 1.036 nan 8.360 nan 0.000 0.376 178 G N 0.215 109.070 108.800 0.091 0.000 2.212 178 G HA2 -0.401 3.588 3.960 0.048 0.000 0.266 178 G HA3 -0.401 3.588 3.960 0.048 0.000 0.266 178 G C 0.253 175.405 174.900 0.419 0.000 0.978 178 G CA 0.599 45.843 45.100 0.241 0.000 0.632 178 G HN 0.332 nan 8.290 nan 0.000 0.537 179 R N 1.504 122.140 120.500 0.226 0.000 2.210 179 R HA 0.441 4.810 4.340 0.048 0.000 0.338 179 R C -2.548 173.839 176.300 0.146 0.000 1.062 179 R CA -1.594 54.608 56.100 0.170 0.000 0.902 179 R CB 1.108 31.466 30.300 0.096 0.000 1.050 179 R HN 0.194 nan 8.270 nan 0.000 0.461 180 P HA 0.082 nan 4.420 nan 0.000 0.282 180 P C -1.145 176.066 177.300 -0.147 0.000 1.249 180 P CA -0.430 62.612 63.100 -0.096 0.000 0.806 180 P CB 0.855 32.338 31.700 -0.361 0.000 0.984 181 H N 2.090 120.949 119.070 -0.351 0.000 2.638 181 H HA 0.537 5.122 4.556 0.050 0.000 0.317 181 H C -1.386 173.700 175.328 -0.403 0.000 1.006 181 H CA -0.685 55.208 56.048 -0.259 0.000 1.222 181 H CB -0.230 29.457 29.762 -0.124 0.000 1.419 181 H HN 0.132 nan 8.280 nan 0.000 0.489 182 F N 2.587 122.204 119.950 -0.556 0.000 2.432 182 F HA 0.335 4.889 4.527 0.046 0.000 0.329 182 F C 0.293 175.649 175.800 -0.739 0.000 1.076 182 F CA -0.735 56.900 58.000 -0.609 0.000 1.018 182 F CB 1.570 40.133 39.000 -0.729 0.000 1.201 182 F HN 0.572 nan 8.300 nan 0.000 0.489 183 E N 2.341 122.383 120.200 -0.263 0.000 2.256 183 E HA 0.466 4.845 4.350 0.048 0.000 0.268 183 E C -1.605 174.954 176.600 -0.067 0.000 0.877 183 E CA -0.820 55.469 56.400 -0.185 0.000 0.757 183 E CB 1.674 31.290 29.700 -0.140 0.000 1.183 183 E HN 0.554 nan 8.360 nan 0.000 0.418 184 L N 3.184 124.384 121.223 -0.038 0.000 2.490 184 L HA 0.126 4.495 4.340 0.048 0.000 0.274 184 L C 0.723 177.620 176.870 0.045 0.000 1.201 184 L CA -0.148 54.708 54.840 0.027 0.000 0.869 184 L CB 0.322 42.415 42.059 0.056 0.000 1.123 184 L HN 0.581 nan 8.230 nan 0.000 0.484 185 M N 3.121 122.763 119.600 0.071 0.000 2.247 185 M HA 0.312 4.821 4.480 0.048 0.000 0.326 185 M C -1.892 174.448 176.300 0.068 0.000 1.134 185 M CA -1.818 53.525 55.300 0.071 0.000 1.136 185 M CB -0.065 32.590 32.600 0.092 0.000 1.454 185 M HN 0.271 nan 8.290 nan 0.000 0.467 186 P HA 0.467 nan 4.420 nan 0.000 0.270 186 P C -0.029 177.305 177.300 0.056 0.000 1.223 186 P CA 0.169 63.299 63.100 0.049 0.000 0.785 186 P CB 0.406 32.130 31.700 0.040 0.000 0.923 187 G N 1.187 110.015 108.800 0.046 0.000 2.408 187 G HA2 -0.116 3.873 3.960 0.048 0.000 0.682 187 G HA3 -0.116 3.873 3.960 0.048 0.000 0.682 187 G C -0.316 174.606 174.900 0.035 0.000 1.303 187 G CA -0.599 44.526 45.100 0.042 0.000 0.966 187 G HN 0.454 nan 8.290 nan 0.000 0.560 188 N N -0.562 118.149 118.700 0.018 0.000 2.160 188 N HA 0.195 4.964 4.740 0.048 0.000 0.226 188 N C 0.460 175.948 175.510 -0.035 0.000 1.256 188 N CA 0.258 53.308 53.050 0.000 0.000 0.890 188 N CB 1.070 39.554 38.487 -0.006 0.000 1.116 188 N HN 0.495 nan 8.380 nan 0.000 0.517 189 S N 1.063 116.733 115.700 -0.049 0.000 2.549 189 S HA 0.254 4.753 4.470 0.048 0.000 0.283 189 S C 0.477 174.912 174.600 -0.275 0.000 1.320 189 S CA -0.391 57.699 58.200 -0.183 0.000 1.058 189 S CB 0.888 63.980 63.200 -0.180 0.000 0.882 189 S HN 0.155 nan 8.310 nan 0.000 0.498 190 V N 2.012 121.678 119.914 -0.414 0.000 2.914 190 V HA 0.790 4.939 4.120 0.048 0.000 0.314 190 V C -1.604 174.170 176.094 -0.534 0.000 1.084 190 V CA -0.947 61.164 62.300 -0.314 0.000 0.963 190 V CB 1.145 32.896 31.823 -0.119 0.000 1.025 190 V HN 0.753 nan 8.190 nan 0.000 0.432 191 Y N 2.669 122.993 120.300 0.040 0.000 2.536 191 Y HA 0.864 5.442 4.550 0.047 0.000 0.347 191 Y C 0.174 176.085 175.900 0.019 0.000 1.000 191 Y CA -0.621 57.488 58.100 0.015 0.000 1.051 191 Y CB 2.031 40.472 38.460 -0.032 0.000 1.259 191 Y HN 1.032 nan 8.280 nan 0.000 0.468 192 H N -0.135 118.939 119.070 0.007 0.000 2.985 192 H HA 0.351 4.936 4.556 0.049 0.000 0.360 192 H C -1.595 173.707 175.328 -0.043 0.000 1.221 192 H CA -1.405 54.605 56.048 -0.064 0.000 1.121 192 H CB 1.205 30.924 29.762 -0.072 0.000 1.854 192 H HN 0.634 nan 8.280 nan 0.000 0.551 193 F N 1.961 121.794 119.950 -0.196 0.000 2.590 193 F HA 0.161 4.716 4.527 0.048 0.000 0.389 193 F C -0.057 175.608 175.800 -0.225 0.000 1.049 193 F CA 0.436 58.310 58.000 -0.211 0.000 1.199 193 F CB 0.241 39.166 39.000 -0.125 0.000 1.058 193 F HN 0.689 nan 8.300 nan 0.000 0.556 194 D N 5.401 125.321 120.400 -0.799 0.000 2.968 194 D HA 0.074 4.743 4.640 0.048 0.000 0.301 194 D C -0.592 175.377 176.300 -0.551 0.000 1.226 194 D CA -0.428 53.207 54.000 -0.608 0.000 0.746 194 D CB -0.011 40.439 40.800 -0.583 0.000 1.278 194 D HN 0.514 nan 8.370 nan 0.000 0.544 195 K N 0.846 120.748 120.400 -0.831 0.000 2.448 195 K HA 0.160 4.509 4.320 0.048 0.000 0.278 195 K C 0.468 176.921 176.600 -0.246 0.000 1.009 195 K CA -0.103 55.883 56.287 -0.501 0.000 0.995 195 K CB 0.495 32.704 32.500 -0.486 0.000 0.917 195 K HN 0.380 nan 8.250 nan 0.000 0.481 196 S N 2.191 117.800 115.700 -0.152 0.000 2.600 196 S HA 0.156 4.655 4.470 0.048 0.000 0.265 196 S C 0.393 174.926 174.600 -0.111 0.000 1.325 196 S CA -0.301 57.819 58.200 -0.132 0.000 1.002 196 S CB 1.182 64.297 63.200 -0.143 0.000 0.921 196 S HN 0.744 nan 8.310 nan 0.000 0.554 197 T N -2.258 112.234 114.554 -0.104 0.000 2.718 197 T HA 0.485 4.864 4.350 0.048 0.000 0.267 197 T C 1.387 176.038 174.700 -0.082 0.000 0.957 197 T CA -0.099 61.954 62.100 -0.078 0.000 1.025 197 T CB 0.476 69.307 68.868 -0.062 0.000 1.355 197 T HN 0.902 nan 8.240 nan 0.000 0.572 198 S N 0.316 115.977 115.700 -0.064 0.000 2.419 198 S HA -0.031 4.468 4.470 0.048 0.000 0.233 198 S C 1.551 176.114 174.600 -0.062 0.000 1.016 198 S CA 1.073 59.235 58.200 -0.063 0.000 0.974 198 S CB -0.746 62.425 63.200 -0.048 0.000 0.786 198 S HN 1.304 nan 8.310 nan 0.000 0.492 199 S N -1.409 114.257 115.700 -0.057 0.000 3.031 199 S HA 0.403 4.902 4.470 0.048 0.000 0.253 199 S C -0.324 174.248 174.600 -0.047 0.000 0.996 199 S CA -0.331 57.845 58.200 -0.041 0.000 1.098 199 S CB -0.119 63.069 63.200 -0.020 0.000 1.042 199 S HN 0.536 nan 8.310 nan 0.000 0.593 200 C N 1.162 120.408 119.300 -0.090 0.000 2.442 200 C HA 0.617 5.106 4.460 0.048 0.000 0.335 200 C C 1.285 176.155 174.990 -0.200 0.000 1.134 200 C CA -0.796 58.152 59.018 -0.118 0.000 1.344 200 C CB -0.151 27.542 27.740 -0.078 0.000 1.956 200 C HN 0.777 nan 8.230 nan 0.000 0.438 201 I N 3.865 124.222 120.570 -0.354 0.000 2.500 201 I HA 0.137 4.336 4.170 0.048 0.000 0.252 201 I C 0.805 176.772 176.117 -0.250 0.000 1.142 201 I CA 1.334 62.363 61.300 -0.451 0.000 1.451 201 I CB 0.224 37.666 38.000 -0.931 0.000 1.093 201 I HN 0.734 nan 8.210 nan 0.000 0.430 202 S N -2.148 113.451 115.700 -0.168 0.000 2.586 202 S HA 0.188 4.687 4.470 0.048 0.000 0.277 202 S C 0.326 174.917 174.600 -0.015 0.000 1.131 202 S CA -0.289 57.897 58.200 -0.023 0.000 0.848 202 S CB 1.275 64.560 63.200 0.142 0.000 1.091 202 S HN 0.105 nan 8.310 nan 0.000 0.453 203 T N 2.398 116.955 114.554 0.005 0.000 3.067 203 T HA 0.224 4.603 4.350 0.048 0.000 0.257 203 T C 0.239 174.975 174.700 0.060 0.000 1.105 203 T CA 0.445 62.569 62.100 0.039 0.000 1.104 203 T CB -0.266 68.656 68.868 0.089 0.000 0.925 203 T HN 0.539 nan 8.240 nan 0.000 0.498 204 N N 0.878 119.616 118.700 0.063 0.000 2.752 204 N HA 0.409 5.178 4.740 0.048 0.000 0.260 204 N C 0.650 176.210 175.510 0.085 0.000 1.562 204 N CA -0.089 53.001 53.050 0.067 0.000 0.788 204 N CB 1.328 39.848 38.487 0.055 0.000 1.192 204 N HN 0.151 nan 8.380 nan 0.000 0.503 205 A N 0.442 123.330 122.820 0.114 0.000 2.024 205 A HA -0.047 4.302 4.320 0.048 0.000 0.220 205 A C 1.598 179.207 177.584 0.042 0.000 1.164 205 A CA 1.065 53.206 52.037 0.174 0.000 0.643 205 A CB -0.097 19.066 19.000 0.272 0.000 0.806 205 A HN 0.498 nan 8.150 nan 0.000 0.451 206 L N -0.867 120.385 121.223 0.048 0.000 2.667 206 L HA 0.267 4.636 4.340 0.048 0.000 0.232 206 L C 0.026 176.908 176.870 0.019 0.000 1.138 206 L CA -0.370 54.484 54.840 0.023 0.000 0.921 206 L CB 0.277 42.365 42.059 0.048 0.000 1.180 206 L HN 0.305 nan 8.230 nan 0.000 0.487 207 L N 2.445 123.687 121.223 0.031 0.000 2.268 207 L HA 0.489 4.858 4.340 0.048 0.000 0.289 207 L C -2.385 174.551 176.870 0.109 0.000 1.064 207 L CA -1.776 53.102 54.840 0.064 0.000 0.824 207 L CB 0.391 42.482 42.059 0.055 0.000 1.202 207 L HN -0.199 nan 8.230 nan 0.000 0.433 208 P HA 0.102 nan 4.420 nan 0.000 0.274 208 P C -1.103 176.340 177.300 0.238 0.000 1.246 208 P CA -0.369 62.812 63.100 0.135 0.000 0.795 208 P CB 0.514 32.276 31.700 0.104 0.000 1.006 209 D N 1.703 122.250 120.400 0.245 0.000 2.277 209 D HA 0.066 4.735 4.640 0.048 0.000 0.249 209 D C -1.419 175.001 176.300 0.200 0.000 1.134 209 D CA -1.945 52.222 54.000 0.278 0.000 0.863 209 D CB 1.069 42.157 40.800 0.482 0.000 1.143 209 D HN 0.153 nan 8.370 nan 0.000 0.458 210 P HA -0.164 nan 4.420 nan 0.000 0.219 210 P C 1.386 178.683 177.300 -0.004 0.000 1.150 210 P CA 0.804 63.946 63.100 0.071 0.000 0.814 210 P CB 0.049 31.788 31.700 0.065 0.000 0.787 211 Y N 1.540 121.680 120.300 -0.266 0.000 2.184 211 Y HA -0.113 4.481 4.550 0.074 0.000 0.290 211 Y C 2.700 178.531 175.900 -0.116 0.000 1.129 211 Y CA 1.811 59.692 58.100 -0.365 0.000 1.144 211 Y CB -0.444 37.444 38.460 -0.953 0.000 0.995 211 Y HN -0.105 nan 8.280 nan 0.000 0.513 212 E N -0.512 119.794 120.200 0.176 0.000 2.077 212 E HA -0.236 4.143 4.350 0.048 0.000 0.193 212 E C 2.347 178.934 176.600 -0.022 0.000 0.989 212 E CA 1.311 57.739 56.400 0.047 0.000 0.800 212 E CB -0.324 29.481 29.700 0.176 0.000 0.746 212 E HN 0.466 nan 8.360 nan 0.000 0.452 213 S N 0.243 115.959 115.700 0.025 0.000 2.419 213 S HA -0.150 4.349 4.470 0.048 0.000 0.235 213 S C 1.568 176.160 174.600 -0.013 0.000 1.019 213 S CA 1.105 59.320 58.200 0.025 0.000 0.982 213 S CB -0.180 63.052 63.200 0.054 0.000 0.789 213 S HN 0.253 nan 8.310 nan 0.000 0.490 214 E N 0.194 120.348 120.200 -0.076 0.000 2.478 214 E HA 0.154 4.533 4.350 0.048 0.000 0.194 214 E C 1.827 178.360 176.600 -0.113 0.000 1.045 214 E CA 0.228 56.572 56.400 -0.094 0.000 0.868 214 E CB 0.086 29.707 29.700 -0.131 0.000 0.885 214 E HN 0.579 nan 8.360 nan 0.000 0.505 215 R N -0.282 120.139 120.500 -0.132 0.000 2.383 215 R HA 0.117 4.486 4.340 0.048 0.000 0.205 215 R C 0.621 176.900 176.300 -0.035 0.000 0.875 215 R CA 0.254 56.278 56.100 -0.127 0.000 1.039 215 R CB 1.219 31.363 30.300 -0.259 0.000 1.267 215 R HN 0.003 nan 8.270 nan 0.000 0.635 216 V N -1.879 118.032 119.914 -0.005 0.000 3.130 216 V HA 0.695 4.844 4.120 0.048 0.000 0.310 216 V C -1.410 174.766 176.094 0.135 0.000 1.158 216 V CA -1.235 61.074 62.300 0.015 0.000 1.029 216 V CB 1.760 33.535 31.823 -0.079 0.000 1.057 216 V HN 0.224 nan 8.190 nan 0.000 0.436 217 Y N -0.130 120.194 120.300 0.039 0.000 2.597 217 Y HA 0.902 5.438 4.550 -0.023 0.000 0.340 217 Y C -1.192 174.771 175.900 0.104 0.000 1.097 217 Y CA -1.495 56.630 58.100 0.042 0.000 1.037 217 Y CB 1.546 40.017 38.460 0.018 0.000 1.305 217 Y HN 0.535 nan 8.280 nan 0.000 0.463 218 V N 2.201 122.228 119.914 0.189 0.000 2.472 218 V HA 0.921 5.070 4.120 0.048 0.000 0.290 218 V C 0.028 176.256 176.094 0.224 0.000 1.037 218 V CA 0.171 62.553 62.300 0.138 0.000 0.908 218 V CB 0.592 32.457 31.823 0.069 0.000 0.985 218 V HN 1.174 nan 8.190 nan 0.000 0.454 219 A N 3.120 126.079 122.820 0.232 0.000 2.581 219 A HA 0.653 5.002 4.320 0.048 0.000 0.290 219 A C -0.541 177.153 177.584 0.184 0.000 1.119 219 A CA -0.714 51.399 52.037 0.127 0.000 0.670 219 A CB 0.981 19.928 19.000 -0.088 0.000 1.280 219 A HN 0.789 nan 8.150 nan 0.000 0.425 220 E N 0.832 121.083 120.200 0.084 0.000 2.480 220 E HA 0.242 4.621 4.350 0.048 0.000 0.258 220 E C 0.351 177.087 176.600 0.226 0.000 0.984 220 E CA 0.344 56.807 56.400 0.105 0.000 0.930 220 E CB 0.404 30.131 29.700 0.045 0.000 0.936 220 E HN 0.647 nan 8.360 nan 0.000 0.466 221 S N 3.622 119.441 115.700 0.198 0.000 2.579 221 S HA 0.034 4.533 4.470 0.048 0.000 0.275 221 S C 1.233 175.935 174.600 0.170 0.000 1.345 221 S CA -0.463 57.856 58.200 0.198 0.000 1.031 221 S CB 0.487 63.696 63.200 0.016 0.000 0.892 221 S HN 0.641 nan 8.310 nan 0.000 0.529 222 L N 3.398 124.730 121.223 0.181 0.000 2.395 222 L HA 0.181 4.550 4.340 0.048 0.000 0.218 222 L C 0.402 177.294 176.870 0.036 0.000 1.130 222 L CA 0.360 55.266 54.840 0.110 0.000 0.826 222 L CB -0.242 41.888 42.059 0.119 0.000 0.941 222 L HN 0.605 nan 8.230 nan 0.000 0.451 223 I N 0.028 120.598 120.570 -0.001 0.000 2.452 223 I HA -0.051 4.148 4.170 0.048 0.000 0.287 223 I C 1.047 177.155 176.117 -0.016 0.000 1.079 223 I CA 0.067 61.351 61.300 -0.026 0.000 1.387 223 I CB 1.052 39.008 38.000 -0.073 0.000 1.404 223 I HN -0.032 nan 8.210 nan 0.000 0.522 224 S N 4.626 120.324 115.700 -0.003 0.000 2.575 224 S HA -0.044 4.455 4.470 0.048 0.000 0.295 224 S C 0.938 175.532 174.600 -0.011 0.000 1.267 224 S CA 0.189 58.390 58.200 0.002 0.000 1.074 224 S CB -0.033 63.175 63.200 0.013 0.000 0.829 224 S HN 0.807 nan 8.310 nan 0.000 0.497 225 S N 2.202 117.896 115.700 -0.011 0.000 3.587 225 S HA -0.215 4.284 4.470 0.048 0.000 0.337 225 S C 0.522 175.084 174.600 -0.062 0.000 1.119 225 S CA 0.677 58.865 58.200 -0.020 0.000 0.976 225 S CB -1.855 61.343 63.200 -0.004 0.000 0.922 225 S HN 1.259 nan 8.310 nan 0.000 0.503 226 A N -0.082 122.692 122.820 -0.076 0.000 2.500 226 A HA 0.641 4.990 4.320 0.048 0.000 0.267 226 A C 1.546 179.069 177.584 -0.101 0.000 1.290 226 A CA 0.885 52.835 52.037 -0.144 0.000 0.928 226 A CB -0.519 18.384 19.000 -0.162 0.000 1.066 226 A HN 1.987 nan 8.150 nan 0.000 0.516 227 G N 0.330 109.101 108.800 -0.048 0.000 2.574 227 G HA2 -0.279 3.710 3.960 0.048 0.000 0.286 227 G HA3 -0.279 3.710 3.960 0.048 0.000 0.286 227 G C -0.088 174.820 174.900 0.013 0.000 1.212 227 G CA 0.374 45.468 45.100 -0.010 0.000 0.979 227 G HN 0.609 nan 8.290 nan 0.000 0.557 228 E N 0.519 120.736 120.200 0.028 0.000 2.318 228 E HA 0.528 4.907 4.350 0.048 0.000 0.265 228 E C 0.594 177.210 176.600 0.026 0.000 1.069 228 E CA 0.066 56.499 56.400 0.056 0.000 0.893 228 E CB 1.226 30.963 29.700 0.062 0.000 1.076 228 E HN 0.878 nan 8.360 nan 0.000 0.414 229 G N 0.459 109.303 108.800 0.073 0.000 2.818 229 G HA2 0.524 4.513 3.960 0.048 0.000 0.286 229 G HA3 0.524 4.513 3.960 0.048 0.000 0.286 229 G C -1.759 173.059 174.900 -0.137 0.000 1.364 229 G CA -0.630 44.411 45.100 -0.097 0.000 0.938 229 G HN 0.284 nan 8.290 nan 0.000 0.490 230 L N -0.178 120.812 121.223 -0.388 0.000 2.322 230 L HA 0.832 5.201 4.340 0.048 0.000 0.281 230 L C -1.495 174.987 176.870 -0.647 0.000 1.014 230 L CA -0.807 53.829 54.840 -0.340 0.000 0.815 230 L CB 1.020 42.925 42.059 -0.257 0.000 1.247 230 L HN 0.341 nan 8.230 nan 0.000 0.421 231 F N 1.627 121.265 119.950 -0.521 0.000 2.577 231 F HA 0.583 5.127 4.527 0.029 0.000 0.318 231 F C 0.346 175.840 175.800 -0.510 0.000 1.065 231 F CA -0.670 56.964 58.000 -0.610 0.000 0.929 231 F CB 2.110 40.488 39.000 -1.035 0.000 1.237 231 F HN 0.510 nan 8.300 nan 0.000 0.468 232 S N 0.735 116.389 115.700 -0.077 0.000 2.580 232 S HA 0.338 4.837 4.470 0.048 0.000 0.274 232 S C 0.334 175.047 174.600 0.188 0.000 1.329 232 S CA -0.726 57.481 58.200 0.012 0.000 1.036 232 S CB 1.448 64.652 63.200 0.006 0.000 0.919 232 S HN 0.772 nan 8.310 nan 0.000 0.515 233 K N 0.371 120.889 120.400 0.196 0.000 2.361 233 K HA 0.223 4.572 4.320 0.048 0.000 0.194 233 K C 0.121 176.773 176.600 0.087 0.000 1.032 233 K CA 0.250 56.664 56.287 0.211 0.000 1.048 233 K CB 0.430 33.013 32.500 0.139 0.000 0.842 233 K HN 0.718 nan 8.250 nan 0.000 0.526 234 V N -3.172 116.772 119.914 0.050 0.000 3.078 234 V HA 0.716 4.865 4.120 0.048 0.000 0.311 234 V C -1.006 175.096 176.094 0.014 0.000 1.138 234 V CA -1.530 60.780 62.300 0.017 0.000 1.007 234 V CB 1.633 33.447 31.823 -0.015 0.000 1.045 234 V HN -0.078 nan 8.190 nan 0.000 0.432 235 A N 2.195 125.021 122.820 0.010 0.000 2.309 235 A HA 0.839 5.188 4.320 0.048 0.000 0.290 235 A C -0.055 177.532 177.584 0.005 0.000 1.206 235 A CA 0.073 52.115 52.037 0.009 0.000 0.850 235 A CB 0.303 19.309 19.000 0.011 0.000 1.118 235 A HN 2.186 nan 8.150 nan 0.000 0.523 236 V N 0.399 120.316 119.914 0.004 0.000 3.160 236 V HA 0.983 5.132 4.120 0.048 0.000 0.310 236 V C 0.489 176.591 176.094 0.013 0.000 1.181 236 V CA -0.219 62.086 62.300 0.008 0.000 1.047 236 V CB 1.173 32.998 31.823 0.004 0.000 1.068 236 V HN 1.155 nan 8.190 nan 0.000 0.441 237 G N 0.287 109.101 108.800 0.022 0.000 2.525 237 G HA2 0.691 4.680 3.960 0.048 0.000 0.287 237 G HA3 0.691 4.680 3.960 0.048 0.000 0.287 237 G C -2.826 172.089 174.900 0.026 0.000 1.350 237 G CA -1.549 43.565 45.100 0.023 0.000 1.039 237 G HN 0.713 nan 8.290 nan 0.000 0.513 238 P HA 0.164 nan 4.420 nan 0.000 0.274 238 P C -0.321 177.005 177.300 0.043 0.000 1.237 238 P CA -0.345 62.771 63.100 0.028 0.000 0.793 238 P CB 0.438 32.152 31.700 0.024 0.000 0.977 239 N N -2.346 116.382 118.700 0.047 0.000 2.741 239 N HA -0.118 4.651 4.740 0.048 0.000 0.250 239 N C -0.770 174.798 175.510 0.095 0.000 1.115 239 N CA 1.071 54.163 53.050 0.070 0.000 0.724 239 N CB -2.288 36.242 38.487 0.070 0.000 1.090 239 N HN 0.393 nan 8.380 nan 0.000 0.558 240 T N 0.656 115.260 114.554 0.083 0.000 2.767 240 T HA 0.389 4.768 4.350 0.048 0.000 0.288 240 T C 0.826 175.597 174.700 0.118 0.000 0.963 240 T CA -0.476 61.690 62.100 0.111 0.000 1.019 240 T CB 2.112 71.025 68.868 0.075 0.000 0.923 240 T HN -0.072 nan 8.240 nan 0.000 0.468 241 V N 5.750 125.779 119.914 0.191 0.000 2.521 241 V HA 0.069 4.218 4.120 0.048 0.000 0.286 241 V C 0.875 177.048 176.094 0.131 0.000 1.034 241 V CA 0.248 62.643 62.300 0.157 0.000 1.045 241 V CB 0.621 32.572 31.823 0.214 0.000 0.974 241 V HN 0.889 nan 8.190 nan 0.000 0.480 242 M N 2.625 122.201 119.600 -0.040 0.000 2.638 242 M HA 0.246 4.755 4.480 0.048 0.000 0.256 242 M C 0.637 176.789 176.300 -0.246 0.000 1.282 242 M CA 0.631 55.864 55.300 -0.112 0.000 1.155 242 M CB 0.688 33.229 32.600 -0.099 0.000 1.345 242 M HN 0.657 nan 8.290 nan 0.000 0.523 243 S N -0.642 114.826 115.700 -0.387 0.000 2.570 243 S HA 0.705 5.204 4.470 0.048 0.000 0.270 243 S C -1.882 172.358 174.600 -0.601 0.000 1.149 243 S CA -0.610 57.321 58.200 -0.449 0.000 0.837 243 S CB 1.179 64.266 63.200 -0.188 0.000 1.124 243 S HN 0.094 nan 8.310 nan 0.000 0.465 244 F N 2.073 122.037 119.950 0.024 0.000 2.480 244 F HA 0.459 5.019 4.527 0.056 0.000 0.329 244 F C -0.491 175.299 175.800 -0.017 0.000 1.091 244 F CA -0.701 57.291 58.000 -0.013 0.000 0.972 244 F CB 1.399 40.383 39.000 -0.027 0.000 1.150 244 F HN 0.627 nan 8.300 nan 0.000 0.467 245 Y N 3.214 123.573 120.300 0.099 0.000 2.944 245 Y HA 0.279 4.859 4.550 0.051 0.000 0.335 245 Y C -0.233 175.597 175.900 -0.117 0.000 1.075 245 Y CA -0.848 57.254 58.100 0.002 0.000 1.240 245 Y CB 0.033 38.472 38.460 -0.035 0.000 1.167 245 Y HN 0.642 nan 8.280 nan 0.000 0.555 246 N N 2.131 120.761 118.700 -0.116 0.000 2.495 246 N HA 0.755 5.524 4.740 0.048 0.000 0.280 246 N C -0.342 175.039 175.510 -0.216 0.000 1.168 246 N CA 0.312 53.174 53.050 -0.314 0.000 0.978 246 N CB 1.570 39.489 38.487 -0.947 0.000 1.191 246 N HN 0.689 nan 8.380 nan 0.000 0.497 247 G N -0.621 108.039 108.800 -0.232 0.000 2.349 247 G HA2 0.335 4.325 3.960 0.048 0.000 0.294 247 G HA3 0.335 4.325 3.960 0.048 0.000 0.294 247 G C -1.014 173.746 174.900 -0.233 0.000 1.380 247 G CA -0.286 44.645 45.100 -0.281 0.000 0.811 247 G HN 0.773 nan 8.290 nan 0.000 0.519 248 V N -1.627 118.145 119.914 -0.238 0.000 3.096 248 V HA 0.692 4.841 4.120 0.048 0.000 0.306 248 V C 0.167 176.178 176.094 -0.139 0.000 1.088 248 V CA -0.509 61.683 62.300 -0.179 0.000 1.129 248 V CB 0.768 32.497 31.823 -0.156 0.000 1.014 248 V HN 0.734 nan 8.190 nan 0.000 0.486 249 R N 3.955 124.386 120.500 -0.115 0.000 2.310 249 R HA 0.750 5.119 4.340 0.048 0.000 0.324 249 R C -0.191 176.049 176.300 -0.099 0.000 0.955 249 R CA -0.327 55.710 56.100 -0.105 0.000 0.830 249 R CB 1.295 31.547 30.300 -0.080 0.000 1.154 249 R HN 0.932 nan 8.270 nan 0.000 0.458 250 I N -1.958 118.539 120.570 -0.121 0.000 3.206 250 I HA 0.629 4.828 4.170 0.048 0.000 0.313 250 I C 0.108 176.144 176.117 -0.136 0.000 1.103 250 I CA -1.099 60.134 61.300 -0.113 0.000 0.985 250 I CB 2.266 40.199 38.000 -0.112 0.000 1.240 250 I HN 0.417 nan 8.210 nan 0.000 0.464 251 T N -2.102 112.389 114.554 -0.105 0.000 2.899 251 T HA 0.315 4.694 4.350 0.048 0.000 0.284 251 T C 0.942 175.569 174.700 -0.122 0.000 1.004 251 T CA -0.273 61.776 62.100 -0.085 0.000 1.043 251 T CB 0.764 69.618 68.868 -0.024 0.000 1.013 251 T HN 0.626 nan 8.240 nan 0.000 0.518 252 H N 0.258 119.291 119.070 -0.062 0.000 2.387 252 H HA -0.117 4.468 4.556 0.049 0.000 0.299 252 H C 2.205 177.485 175.328 -0.080 0.000 1.099 252 H CA 2.169 58.173 56.048 -0.073 0.000 1.315 252 H CB 0.112 29.839 29.762 -0.059 0.000 1.380 252 H HN 0.811 nan 8.280 nan 0.000 0.513 253 Q N 0.906 120.736 119.800 0.051 0.000 2.050 253 Q HA -0.174 4.195 4.340 0.048 0.000 0.202 253 Q C 2.267 178.243 176.000 -0.040 0.000 0.980 253 Q CA 1.593 57.395 55.803 -0.001 0.000 0.840 253 Q CB 0.100 28.836 28.738 -0.003 0.000 0.898 253 Q HN 0.509 nan 8.270 nan 0.000 0.424 254 E N -0.770 119.399 120.200 -0.052 0.000 2.058 254 E HA -0.190 4.189 4.350 0.048 0.000 0.194 254 E C 1.960 178.499 176.600 -0.101 0.000 0.997 254 E CA 1.588 57.945 56.400 -0.071 0.000 0.801 254 E CB 0.093 29.749 29.700 -0.073 0.000 0.746 254 E HN 0.270 nan 8.360 nan 0.000 0.450 255 V N 1.600 121.439 119.914 -0.124 0.000 2.307 255 V HA -0.223 3.926 4.120 0.048 0.000 0.245 255 V C 1.736 177.704 176.094 -0.209 0.000 1.045 255 V CA 2.078 64.274 62.300 -0.172 0.000 1.024 255 V CB -0.467 31.239 31.823 -0.195 0.000 0.651 255 V HN 0.264 nan 8.190 nan 0.000 0.449 256 D N 0.248 120.555 120.400 -0.154 0.000 2.219 256 D HA -0.093 4.576 4.640 0.048 0.000 0.205 256 D C 2.310 178.513 176.300 -0.162 0.000 0.970 256 D CA 1.569 55.469 54.000 -0.167 0.000 0.851 256 D CB -0.119 40.632 40.800 -0.082 0.000 0.943 256 D HN 0.606 nan 8.370 nan 0.000 0.488 257 S N -0.213 115.412 115.700 -0.124 0.000 2.528 257 S HA 0.002 4.501 4.470 0.048 0.000 0.219 257 S C 0.951 175.487 174.600 -0.107 0.000 0.985 257 S CA -0.495 57.646 58.200 -0.098 0.000 0.914 257 S CB 0.225 63.385 63.200 -0.067 0.000 0.776 257 S HN 0.230 nan 8.310 nan 0.000 0.526 258 R N 0.554 120.970 120.500 -0.139 0.000 2.700 258 R HA 0.477 4.846 4.340 0.048 0.000 0.253 258 R C -0.808 175.397 176.300 -0.158 0.000 1.091 258 R CA -0.820 55.207 56.100 -0.122 0.000 1.104 258 R CB 0.141 30.378 30.300 -0.104 0.000 1.202 258 R HN 0.013 nan 8.270 nan 0.000 0.532 259 D N -0.075 120.271 120.400 -0.090 0.000 2.443 259 D HA -0.085 4.584 4.640 0.048 0.000 0.239 259 D C 0.359 176.632 176.300 -0.046 0.000 1.136 259 D CA 0.085 54.059 54.000 -0.044 0.000 0.879 259 D CB 0.444 41.256 40.800 0.020 0.000 1.195 259 D HN 0.550 nan 8.370 nan 0.000 0.443 260 W N 2.363 123.643 121.300 -0.034 0.000 2.341 260 W HA -0.215 4.473 4.660 0.047 0.000 0.283 260 W C 2.392 178.913 176.519 0.004 0.000 1.215 260 W CA 0.983 58.303 57.345 -0.042 0.000 1.211 260 W CB -0.019 29.401 29.460 -0.066 0.000 1.131 260 W HN 0.618 nan 8.180 nan 0.000 0.552 261 A N -0.560 122.409 122.820 0.249 0.000 2.070 261 A HA -0.134 4.215 4.320 0.048 0.000 0.220 261 A C 1.715 179.377 177.584 0.130 0.000 1.159 261 A CA 1.161 53.307 52.037 0.181 0.000 0.656 261 A CB -0.659 18.415 19.000 0.124 0.000 0.800 261 A HN 0.367 nan 8.150 nan 0.000 0.453 262 L N -0.929 120.342 121.223 0.080 0.000 2.640 262 L HA 0.171 4.540 4.340 0.048 0.000 0.230 262 L C 0.390 177.274 176.870 0.025 0.000 1.123 262 L CA -0.116 54.743 54.840 0.032 0.000 0.900 262 L CB 0.079 42.130 42.059 -0.014 0.000 1.146 262 L HN 0.184 nan 8.230 nan 0.000 0.484 263 N N 0.089 118.835 118.700 0.078 0.000 2.401 263 N HA 0.140 4.909 4.740 0.048 0.000 0.264 263 N C 1.443 177.118 175.510 0.274 0.000 1.238 263 N CA 0.190 53.277 53.050 0.063 0.000 0.889 263 N CB 1.118 39.471 38.487 -0.223 0.000 1.196 263 N HN 0.133 nan 8.380 nan 0.000 0.511 264 G N 0.816 109.775 108.800 0.265 0.000 2.408 264 G HA2 -0.185 3.804 3.960 0.048 0.000 0.217 264 G HA3 -0.185 3.804 3.960 0.048 0.000 0.217 264 G C 1.206 176.261 174.900 0.259 0.000 1.150 264 G CA 0.536 45.831 45.100 0.325 0.000 0.776 264 G HN 0.235 nan 8.290 nan 0.000 0.542 265 N N 0.306 119.103 118.700 0.161 0.000 2.204 265 N HA 0.098 4.867 4.740 0.048 0.000 0.219 265 N C 0.345 175.920 175.510 0.109 0.000 1.151 265 N CA 0.165 53.304 53.050 0.147 0.000 0.867 265 N CB 0.623 39.167 38.487 0.095 0.000 1.043 265 N HN 0.320 nan 8.380 nan 0.000 0.516 266 T N -0.178 114.402 114.554 0.044 0.000 2.901 266 T HA 0.419 4.798 4.350 0.048 0.000 0.301 266 T C 0.003 174.623 174.700 -0.133 0.000 1.012 266 T CA -0.520 61.546 62.100 -0.055 0.000 1.135 266 T CB 1.322 70.138 68.868 -0.086 0.000 0.936 266 T HN 0.018 nan 8.240 nan 0.000 0.539 267 L N 2.338 123.392 121.223 -0.282 0.000 2.438 267 L HA 0.561 4.930 4.340 0.048 0.000 0.270 267 L C -0.330 176.346 176.870 -0.323 0.000 0.972 267 L CA -0.468 54.103 54.840 -0.447 0.000 0.831 267 L CB 2.273 43.715 42.059 -1.027 0.000 1.273 267 L HN 0.779 nan 8.230 nan 0.000 0.405 268 S N 5.298 120.884 115.700 -0.191 0.000 2.516 268 S HA 0.228 4.727 4.470 0.048 0.000 0.282 268 S C 0.936 175.478 174.600 -0.096 0.000 1.286 268 S CA -0.322 57.830 58.200 -0.081 0.000 1.066 268 S CB 0.734 64.006 63.200 0.118 0.000 0.884 268 S HN 0.763 nan 8.310 nan 0.000 0.491 269 L N 2.185 123.361 121.223 -0.079 0.000 2.189 269 L HA 0.148 4.517 4.340 0.048 0.000 0.199 269 L C 0.315 177.198 176.870 0.021 0.000 1.074 269 L CA 1.256 56.067 54.840 -0.049 0.000 0.783 269 L CB 0.022 42.046 42.059 -0.059 0.000 0.955 269 L HN 0.797 nan 8.230 nan 0.000 0.460 270 D N -3.451 116.991 120.400 0.070 0.000 2.921 270 D HA 0.043 4.712 4.640 0.048 0.000 0.329 270 D C 0.388 176.781 176.300 0.156 0.000 1.293 270 D CA -0.567 53.484 54.000 0.086 0.000 0.964 270 D CB 0.357 41.189 40.800 0.054 0.000 1.435 270 D HN -0.153 nan 8.370 nan 0.000 0.548 271 E N -0.727 119.518 120.200 0.075 0.000 2.268 271 E HA -0.095 4.284 4.350 0.048 0.000 0.195 271 E C 0.833 177.489 176.600 0.094 0.000 0.995 271 E CA 1.024 57.435 56.400 0.019 0.000 0.836 271 E CB 0.168 29.858 29.700 -0.017 0.000 0.763 271 E HN 0.472 nan 8.360 nan 0.000 0.491 272 E N -0.421 119.856 120.200 0.129 0.000 2.489 272 E HA 0.076 4.455 4.350 0.048 0.000 0.204 272 E C 0.178 176.839 176.600 0.101 0.000 1.006 272 E CA 0.274 56.748 56.400 0.123 0.000 0.936 272 E CB 0.958 30.690 29.700 0.054 0.000 1.002 272 E HN -0.104 nan 8.360 nan 0.000 0.488 273 T N 1.150 115.746 114.554 0.070 0.000 2.916 273 T HA 0.469 4.848 4.350 0.048 0.000 0.298 273 T C -0.735 173.812 174.700 -0.255 0.000 1.031 273 T CA -0.536 61.513 62.100 -0.085 0.000 0.993 273 T CB 2.673 71.513 68.868 -0.047 0.000 1.045 273 T HN -0.148 nan 8.240 nan 0.000 0.454 274 V N 3.630 123.333 119.914 -0.353 0.000 2.495 274 V HA 0.512 4.661 4.120 0.048 0.000 0.298 274 V C -0.167 175.788 176.094 -0.232 0.000 1.031 274 V CA -0.885 61.191 62.300 -0.373 0.000 0.871 274 V CB 1.702 33.250 31.823 -0.459 0.000 0.988 274 V HN 0.801 nan 8.190 nan 0.000 0.432 275 I N 3.894 124.337 120.570 -0.212 0.000 2.396 275 I HA 0.421 4.620 4.170 0.048 0.000 0.292 275 I C -0.467 175.572 176.117 -0.129 0.000 0.999 275 I CA 0.147 61.351 61.300 -0.160 0.000 1.310 275 I CB 1.438 39.347 38.000 -0.152 0.000 1.404 275 I HN 0.614 nan 8.210 nan 0.000 0.496 276 D N 4.641 124.977 120.400 -0.107 0.000 2.601 276 D HA 0.457 5.126 4.640 0.048 0.000 0.230 276 D C -1.224 174.995 176.300 -0.134 0.000 1.106 276 D CA -0.322 53.627 54.000 -0.084 0.000 0.873 276 D CB 2.552 43.293 40.800 -0.098 0.000 1.515 276 D HN 0.084 nan 8.370 nan 0.000 0.468 277 V N 4.143 123.971 119.914 -0.143 0.000 2.266 277 V HA 0.377 4.526 4.120 0.048 0.000 0.266 277 V C -2.161 173.836 176.094 -0.161 0.000 1.036 277 V CA -1.256 60.871 62.300 -0.288 0.000 0.828 277 V CB 0.743 32.219 31.823 -0.578 0.000 1.081 277 V HN 0.442 nan 8.190 nan 0.000 0.449 278 P HA 0.269 nan 4.420 nan 0.000 0.276 278 P C -0.044 177.200 177.300 -0.094 0.000 1.261 278 P CA -0.467 62.601 63.100 -0.054 0.000 0.800 278 P CB 0.799 32.487 31.700 -0.019 0.000 1.066 279 E N 1.516 121.644 120.200 -0.121 0.000 2.413 279 E HA 0.013 4.392 4.350 0.048 0.000 0.263 279 E C -1.542 174.877 176.600 -0.301 0.000 1.015 279 E CA -0.738 55.557 56.400 -0.176 0.000 0.916 279 E CB -0.019 29.636 29.700 -0.076 0.000 0.947 279 E HN 0.350 nan 8.360 nan 0.000 0.440 280 P HA 0.097 nan 4.420 nan 0.000 0.266 280 P C 0.249 177.359 177.300 -0.316 0.000 1.381 280 P CA 0.206 63.132 63.100 -0.290 0.000 0.940 280 P CB -0.026 31.555 31.700 -0.198 0.000 1.435 281 Y N 1.207 121.432 120.300 -0.125 0.000 2.632 281 Y HA -0.068 4.510 4.550 0.047 0.000 0.301 281 Y C 1.832 177.626 175.900 -0.177 0.000 1.172 281 Y CA 0.572 58.587 58.100 -0.143 0.000 1.328 281 Y CB -1.100 37.144 38.460 -0.360 0.000 1.016 281 Y HN 0.187 nan 8.280 nan 0.000 0.529 282 N N -1.076 117.492 118.700 -0.220 0.000 2.461 282 N HA -0.081 4.688 4.740 0.048 0.000 0.188 282 N C -0.336 175.064 175.510 -0.183 0.000 1.134 282 N CA 0.128 53.062 53.050 -0.194 0.000 0.878 282 N CB -0.095 38.243 38.487 -0.249 0.000 0.972 282 N HN 0.165 nan 8.380 nan 0.000 0.456 283 H N 0.033 119.197 119.070 0.157 0.000 2.476 283 H HA 0.186 4.770 4.556 0.047 0.000 0.328 283 H C 0.902 176.333 175.328 0.172 0.000 1.073 283 H CA -0.878 55.249 56.048 0.131 0.000 1.229 283 H CB 2.163 31.967 29.762 0.071 0.000 1.432 283 H HN -0.134 nan 8.280 nan 0.000 0.477 284 V N 2.703 122.769 119.914 0.252 0.000 2.568 284 V HA -0.263 3.886 4.120 0.048 0.000 0.253 284 V C 2.290 178.477 176.094 0.155 0.000 1.072 284 V CA 2.276 64.686 62.300 0.183 0.000 1.084 284 V CB -0.581 31.314 31.823 0.120 0.000 0.676 284 V HN 0.791 nan 8.190 nan 0.000 0.469 285 S N -0.628 115.165 115.700 0.155 0.000 2.442 285 S HA -0.146 4.353 4.470 0.048 0.000 0.236 285 S C 1.818 176.500 174.600 0.137 0.000 1.007 285 S CA 0.894 59.163 58.200 0.115 0.000 0.965 285 S CB -0.154 63.095 63.200 0.081 0.000 0.773 285 S HN 0.511 nan 8.310 nan 0.000 0.504 286 K N -0.606 119.914 120.400 0.202 0.000 2.365 286 K HA 0.304 4.653 4.320 0.048 0.000 0.195 286 K C -0.639 176.176 176.600 0.358 0.000 1.079 286 K CA 0.301 56.730 56.287 0.237 0.000 0.979 286 K CB 0.311 32.936 32.500 0.208 0.000 0.929 286 K HN 0.569 nan 8.250 nan 0.000 0.523 287 Y N 0.384 120.798 120.300 0.190 0.000 2.323 287 Y HA 0.158 4.739 4.550 0.052 0.000 0.322 287 Y C -0.264 175.719 175.900 0.139 0.000 1.133 287 Y CA -1.450 56.745 58.100 0.158 0.000 1.093 287 Y CB 0.972 39.528 38.460 0.160 0.000 1.203 287 Y HN 0.124 nan 8.280 nan 0.000 0.427 288 C N 2.721 121.751 119.300 -0.450 0.000 3.486 288 C HA 0.711 5.200 4.460 0.048 0.000 0.264 288 C C 1.689 176.431 174.990 -0.412 0.000 1.756 288 C CA 0.364 59.184 59.018 -0.330 0.000 1.764 288 C CB -0.596 27.094 27.740 -0.083 0.000 3.238 288 C HN 0.925 nan 8.230 nan 0.000 0.524 289 A N 1.941 124.279 122.820 -0.803 0.000 1.972 289 A HA 0.321 4.670 4.320 0.048 0.000 0.219 289 A C 1.239 178.798 177.584 -0.042 0.000 1.169 289 A CA 1.751 53.627 52.037 -0.268 0.000 0.635 289 A CB -0.432 18.522 19.000 -0.076 0.000 0.810 289 A HN 1.243 nan 8.150 nan 0.000 0.446 290 S N -2.866 112.685 115.700 -0.248 0.000 2.588 290 S HA 0.702 5.201 4.470 0.048 0.000 0.275 290 S C -0.346 174.291 174.600 0.062 0.000 1.130 290 S CA -0.631 57.558 58.200 -0.017 0.000 0.855 290 S CB 1.301 64.387 63.200 -0.190 0.000 1.116 290 S HN 0.177 nan 8.310 nan 0.000 0.472 291 L N 0.806 122.032 121.223 0.004 0.000 3.217 291 L HA 0.376 4.745 4.340 0.048 0.000 0.288 291 L C 2.113 178.787 176.870 -0.327 0.000 1.202 291 L CA 0.018 54.755 54.840 -0.172 0.000 1.027 291 L CB 0.022 42.003 42.059 -0.129 0.000 1.427 291 L HN 0.957 nan 8.230 nan 0.000 0.600 292 G N 0.702 109.375 108.800 -0.211 0.000 2.450 292 G HA2 -0.283 3.706 3.960 0.048 0.000 0.220 292 G HA3 -0.283 3.706 3.960 0.048 0.000 0.220 292 G C 1.349 175.969 174.900 -0.468 0.000 1.130 292 G CA 1.080 46.047 45.100 -0.222 0.000 0.760 292 G HN 0.626 nan 8.290 nan 0.000 0.557 293 H N -0.169 118.404 119.070 -0.828 0.000 2.559 293 H HA 0.183 4.771 4.556 0.054 0.000 0.273 293 H C 1.363 176.587 175.328 -0.174 0.000 1.000 293 H CA 0.904 56.561 56.048 -0.652 0.000 1.195 293 H CB 0.067 29.482 29.762 -0.578 0.000 1.368 293 H HN 0.197 nan 8.280 nan 0.000 0.592 294 K N 0.952 121.039 120.400 -0.522 0.000 2.393 294 K HA 0.272 4.621 4.320 0.048 0.000 0.193 294 K C 0.660 177.184 176.600 -0.127 0.000 1.026 294 K CA 0.319 56.432 56.287 -0.290 0.000 1.064 294 K CB 0.547 32.847 32.500 -0.333 0.000 0.833 294 K HN 0.298 nan 8.250 nan 0.000 0.521 295 A N 2.336 125.119 122.820 -0.062 0.000 2.409 295 A HA 0.179 4.528 4.320 0.048 0.000 0.267 295 A C 0.187 177.849 177.584 0.130 0.000 1.127 295 A CA -0.344 51.683 52.037 -0.017 0.000 0.795 295 A CB 0.063 19.078 19.000 0.025 0.000 1.061 295 A HN 0.108 nan 8.150 nan 0.000 0.502 296 N N 0.486 119.184 118.700 -0.003 0.000 2.381 296 N HA 0.196 4.965 4.740 0.048 0.000 0.254 296 N C -0.108 175.334 175.510 -0.113 0.000 1.264 296 N CA -0.024 53.020 53.050 -0.009 0.000 0.942 296 N CB 0.370 38.765 38.487 -0.154 0.000 1.190 296 N HN 0.851 nan 8.380 nan 0.000 0.495 297 H N -0.987 117.762 119.070 -0.535 0.000 2.511 297 H HA 0.457 5.043 4.556 0.049 0.000 0.346 297 H C -0.677 174.363 175.328 -0.481 0.000 1.128 297 H CA 0.080 55.657 56.048 -0.785 0.000 1.342 297 H CB 0.645 29.736 29.762 -1.119 0.000 1.470 297 H HN 0.277 nan 8.280 nan 0.000 0.546 298 S N 3.478 118.291 115.700 -1.477 0.000 2.541 298 S HA 0.234 4.733 4.470 0.048 0.000 0.271 298 S C -0.273 173.550 174.600 -1.294 0.000 1.133 298 S CA -0.742 56.770 58.200 -1.147 0.000 0.876 298 S CB 0.437 63.318 63.200 -0.531 0.000 1.105 298 S HN 0.634 nan 8.310 nan 0.000 0.470 299 F N 1.805 121.300 119.950 -0.759 0.000 2.789 299 F HA 0.135 4.692 4.527 0.051 0.000 0.300 299 F C 1.770 177.222 175.800 -0.580 0.000 1.132 299 F CA 0.441 57.976 58.000 -0.775 0.000 1.404 299 F CB 0.557 38.671 39.000 -1.477 0.000 1.114 299 F HN 0.645 nan 8.300 nan 0.000 0.584 300 T N -0.802 113.599 114.554 -0.255 0.000 3.444 300 T HA 0.310 4.689 4.350 0.048 0.000 0.265 300 T C -2.451 172.156 174.700 -0.155 0.000 1.537 300 T CA -1.856 60.174 62.100 -0.118 0.000 1.530 300 T CB 0.098 68.959 68.868 -0.012 0.000 0.958 300 T HN -0.175 nan 8.240 nan 0.000 0.684 301 P HA 0.287 nan 4.420 nan 0.000 0.274 301 P C -0.132 177.087 177.300 -0.135 0.000 1.237 301 P CA -0.403 62.574 63.100 -0.205 0.000 0.793 301 P CB 1.009 32.569 31.700 -0.235 0.000 0.977 302 N N -0.365 118.253 118.700 -0.135 0.000 2.236 302 N HA 0.096 4.865 4.740 0.048 0.000 0.196 302 N C -0.147 175.307 175.510 -0.093 0.000 1.114 302 N CA -0.037 52.955 53.050 -0.097 0.000 0.859 302 N CB -0.385 38.048 38.487 -0.088 0.000 0.982 302 N HN 0.226 nan 8.380 nan 0.000 0.493 303 C N -0.298 118.928 119.300 -0.123 0.000 3.213 303 C HA 0.687 5.176 4.460 0.048 0.000 0.319 303 C C -0.407 174.491 174.990 -0.153 0.000 1.386 303 C CA -1.143 57.804 59.018 -0.118 0.000 1.494 303 C CB 1.290 28.952 27.740 -0.130 0.000 1.905 303 C HN 0.371 nan 8.230 nan 0.000 0.456 304 I N -0.399 120.092 120.570 -0.132 0.000 2.969 304 I HA 0.494 4.693 4.170 0.048 0.000 0.307 304 I C -1.458 174.588 176.117 -0.118 0.000 1.149 304 I CA -0.695 60.515 61.300 -0.150 0.000 1.008 304 I CB 1.772 39.749 38.000 -0.037 0.000 1.232 304 I HN 0.730 nan 8.210 nan 0.000 0.435 305 Y N 3.514 123.846 120.300 0.053 0.000 2.304 305 Y HA 0.382 4.960 4.550 0.047 0.000 0.328 305 Y C -0.144 175.798 175.900 0.069 0.000 1.123 305 Y CA -0.148 57.984 58.100 0.054 0.000 1.218 305 Y CB 0.918 39.380 38.460 0.003 0.000 1.207 305 Y HN 0.449 nan 8.280 nan 0.000 0.495 306 D N 1.322 121.885 120.400 0.272 0.000 2.570 306 D HA 0.348 5.017 4.640 0.048 0.000 0.244 306 D C -0.787 175.659 176.300 0.244 0.000 1.178 306 D CA -0.680 53.453 54.000 0.221 0.000 0.881 306 D CB 1.478 42.404 40.800 0.211 0.000 1.453 306 D HN 0.240 nan 8.370 nan 0.000 0.447 307 M N 1.235 120.961 119.600 0.209 0.000 2.245 307 M HA 0.296 4.805 4.480 0.048 0.000 0.330 307 M C -0.416 176.075 176.300 0.320 0.000 1.098 307 M CA 0.115 55.538 55.300 0.205 0.000 1.172 307 M CB -0.170 32.511 32.600 0.134 0.000 1.467 307 M HN 0.393 nan 8.290 nan 0.000 0.454 308 F N 0.579 120.609 119.950 0.132 0.000 2.615 308 F HA 0.491 5.051 4.527 0.055 0.000 0.312 308 F C -1.300 174.527 175.800 0.045 0.000 1.119 308 F CA -0.845 57.243 58.000 0.146 0.000 0.979 308 F CB 1.389 40.562 39.000 0.288 0.000 1.266 308 F HN 0.189 nan 8.300 nan 0.000 0.444 309 V N 5.766 125.316 119.914 -0.606 0.000 2.334 309 V HA 0.312 4.461 4.120 0.048 0.000 0.281 309 V C -0.508 175.240 176.094 -0.578 0.000 1.016 309 V CA -0.523 61.464 62.300 -0.522 0.000 0.832 309 V CB 0.920 32.226 31.823 -0.861 0.000 0.999 309 V HN 0.673 nan 8.190 nan 0.000 0.439 310 H N 8.074 126.999 119.070 -0.240 0.000 2.472 310 H HA 0.413 4.996 4.556 0.045 0.000 0.338 310 H C -1.864 173.207 175.328 -0.429 0.000 1.133 310 H CA -2.020 53.852 56.048 -0.293 0.000 1.216 310 H CB 3.042 32.770 29.762 -0.058 0.000 1.497 310 H HN 0.312 nan 8.280 nan 0.000 0.500 311 P HA -0.068 nan 4.420 nan 0.000 0.225 311 P C 1.231 178.474 177.300 -0.095 0.000 1.156 311 P CA 0.863 63.699 63.100 -0.440 0.000 0.787 311 P CB 0.779 32.060 31.700 -0.698 0.000 0.802 312 R N -0.744 119.701 120.500 -0.092 0.000 2.121 312 R HA 0.136 4.505 4.340 0.048 0.000 0.206 312 R C 2.040 178.087 176.300 -0.422 0.000 1.094 312 R CA 0.493 56.392 56.100 -0.335 0.000 1.055 312 R CB -0.429 29.477 30.300 -0.656 0.000 0.964 312 R HN 0.038 nan 8.270 nan 0.000 0.473 313 F N 0.938 120.823 119.950 -0.108 0.000 2.664 313 F HA 0.298 4.852 4.527 0.044 0.000 0.296 313 F C 1.498 177.237 175.800 -0.102 0.000 1.125 313 F CA 0.313 58.180 58.000 -0.221 0.000 1.444 313 F CB 0.414 39.218 39.000 -0.328 0.000 1.114 313 F HN 0.420 nan 8.300 nan 0.000 0.576 314 G N 0.630 109.563 108.800 0.222 0.000 2.542 314 G HA2 -0.239 3.750 3.960 0.048 0.000 0.235 314 G HA3 -0.239 3.750 3.960 0.048 0.000 0.235 314 G C -2.877 172.120 174.900 0.162 0.000 1.286 314 G CA -1.055 44.214 45.100 0.282 0.000 0.904 314 G HN -0.007 nan 8.290 nan 0.000 0.577 315 P HA 0.519 nan 4.420 nan 0.000 0.281 315 P C 0.260 177.617 177.300 0.096 0.000 1.286 315 P CA 0.260 63.408 63.100 0.081 0.000 0.772 315 P CB 0.175 31.910 31.700 0.057 0.000 0.862 316 I N -0.415 120.242 120.570 0.145 0.000 3.722 316 I HA 0.649 4.849 4.170 0.048 0.000 0.285 316 I C -0.756 175.467 176.117 0.177 0.000 1.140 316 I CA -1.367 60.012 61.300 0.132 0.000 1.178 316 I CB 1.511 39.593 38.000 0.137 0.000 1.359 316 I HN -0.100 nan 8.210 nan 0.000 0.456 317 K N 0.481 120.982 120.400 0.168 0.000 2.295 317 K HA 0.667 5.016 4.320 0.048 0.000 0.239 317 K C -1.163 175.629 176.600 0.320 0.000 0.991 317 K CA -0.573 55.834 56.287 0.200 0.000 0.845 317 K CB 2.462 34.968 32.500 0.012 0.000 1.197 317 K HN 0.955 nan 8.250 nan 0.000 0.441 318 C N -1.013 118.487 119.300 0.333 0.000 3.108 318 C HA 0.738 5.227 4.460 0.048 0.000 0.321 318 C C -0.640 174.501 174.990 0.252 0.000 1.357 318 C CA -1.074 58.098 59.018 0.256 0.000 1.562 318 C CB -0.012 27.817 27.740 0.149 0.000 2.003 318 C HN 0.641 nan 8.230 nan 0.000 0.460 319 I N 1.949 122.594 120.570 0.126 0.000 2.354 319 I HA 0.609 4.809 4.170 0.048 0.000 0.292 319 I C 0.325 176.460 176.117 0.030 0.000 0.989 319 I CA -0.012 61.349 61.300 0.102 0.000 1.188 319 I CB 0.912 38.946 38.000 0.056 0.000 1.342 319 I HN 0.746 nan 8.210 nan 0.000 0.457 320 R N 4.000 124.526 120.500 0.044 0.000 2.621 320 R HA 0.579 4.948 4.340 0.048 0.000 0.292 320 R C -0.517 175.791 176.300 0.014 0.000 0.969 320 R CA -0.543 55.588 56.100 0.052 0.000 0.887 320 R CB 1.496 31.858 30.300 0.103 0.000 1.180 320 R HN 0.783 nan 8.270 nan 0.000 0.450 321 T N 1.222 115.782 114.554 0.011 0.000 2.926 321 T HA 0.140 4.519 4.350 0.048 0.000 0.307 321 T C 1.362 176.063 174.700 0.002 0.000 1.059 321 T CA -0.499 61.596 62.100 -0.009 0.000 1.122 321 T CB 0.756 69.620 68.868 -0.006 0.000 0.972 321 T HN 0.591 nan 8.240 nan 0.000 0.545 322 L N 1.078 122.292 121.223 -0.014 0.000 2.375 322 L HA 0.254 4.624 4.340 0.048 0.000 0.215 322 L C 1.500 178.370 176.870 0.001 0.000 1.108 322 L CA 0.361 55.198 54.840 -0.005 0.000 0.830 322 L CB -0.217 41.830 42.059 -0.019 0.000 0.959 322 L HN 0.790 nan 8.230 nan 0.000 0.457 323 R N -1.239 119.258 120.500 -0.004 0.000 2.762 323 R HA 0.628 4.997 4.340 0.048 0.000 0.271 323 R C -0.993 175.307 176.300 -0.000 0.000 1.038 323 R CA -0.580 55.521 56.100 0.001 0.000 0.906 323 R CB 0.992 31.291 30.300 -0.002 0.000 1.259 323 R HN -0.197 nan 8.270 nan 0.000 0.457 324 A N 1.041 123.863 122.820 0.003 0.000 2.531 324 A HA 0.430 4.779 4.320 0.048 0.000 0.236 324 A C -0.160 177.422 177.584 -0.003 0.000 1.062 324 A CA -0.087 51.953 52.037 0.004 0.000 0.760 324 A CB 0.317 19.321 19.000 0.007 0.000 0.995 324 A HN 0.373 nan 8.150 nan 0.000 0.501 325 V N 2.600 122.512 119.914 -0.004 0.000 2.823 325 V HA 0.392 4.541 4.120 0.048 0.000 0.312 325 V C -0.047 176.049 176.094 0.003 0.000 1.072 325 V CA -0.776 61.519 62.300 -0.008 0.000 0.937 325 V CB 1.930 33.740 31.823 -0.022 0.000 1.013 325 V HN 1.004 nan 8.190 nan 0.000 0.430 326 E N 1.425 121.631 120.200 0.010 0.000 2.254 326 E HA 0.643 5.022 4.350 0.048 0.000 0.261 326 E C 0.064 176.688 176.600 0.039 0.000 1.051 326 E CA -0.458 55.956 56.400 0.022 0.000 0.902 326 E CB 1.865 31.579 29.700 0.024 0.000 1.168 326 E HN 0.834 nan 8.360 nan 0.000 0.423 327 A N 1.680 124.528 122.820 0.045 0.000 2.540 327 A HA 0.058 4.407 4.320 0.048 0.000 0.239 327 A C 0.197 177.844 177.584 0.106 0.000 1.061 327 A CA 0.482 52.563 52.037 0.073 0.000 0.758 327 A CB -0.088 18.943 19.000 0.052 0.000 0.991 327 A HN 0.736 nan 8.150 nan 0.000 0.502 328 D N -0.561 119.950 120.400 0.184 0.000 3.077 328 D HA -0.156 4.513 4.640 0.048 0.000 0.212 328 D C 0.239 176.688 176.300 0.248 0.000 1.125 328 D CA 1.667 55.813 54.000 0.244 0.000 0.970 328 D CB -1.164 39.730 40.800 0.157 0.000 1.110 328 D HN 0.955 nan 8.370 nan 0.000 0.419 329 E N 1.259 121.558 120.200 0.164 0.000 2.316 329 E HA 0.202 4.581 4.350 0.048 0.000 0.275 329 E C 0.067 176.697 176.600 0.051 0.000 1.029 329 E CA -0.341 56.124 56.400 0.107 0.000 0.871 329 E CB 0.823 30.540 29.700 0.027 0.000 1.022 329 E HN 0.146 nan 8.360 nan 0.000 0.418 330 E N 4.107 124.265 120.200 -0.070 0.000 2.360 330 E HA 0.091 4.470 4.350 0.048 0.000 0.269 330 E C -0.792 175.564 176.600 -0.408 0.000 1.022 330 E CA -0.311 55.717 56.400 -0.620 0.000 0.887 330 E CB 0.608 29.881 29.700 -0.712 0.000 0.990 330 E HN 0.481 nan 8.360 nan 0.000 0.426 331 L N 4.434 125.379 121.223 -0.463 0.000 2.275 331 L HA 0.380 4.749 4.340 0.048 0.000 0.288 331 L C 0.133 176.832 176.870 -0.284 0.000 1.046 331 L CA -0.558 54.106 54.840 -0.294 0.000 0.805 331 L CB 1.273 43.188 42.059 -0.239 0.000 1.193 331 L HN 0.645 nan 8.230 nan 0.000 0.426 332 T N 0.168 114.581 114.554 -0.236 0.000 2.906 332 T HA 0.799 5.178 4.350 0.048 0.000 0.295 332 T C -0.603 173.957 174.700 -0.233 0.000 1.061 332 T CA -0.750 61.207 62.100 -0.238 0.000 1.000 332 T CB 2.301 70.999 68.868 -0.283 0.000 1.103 332 T HN 0.183 nan 8.240 nan 0.000 0.486 333 V N 0.833 120.610 119.914 -0.228 0.000 2.925 333 V HA 0.788 4.937 4.120 0.048 0.000 0.311 333 V C 0.209 176.184 176.094 -0.200 0.000 1.104 333 V CA -1.290 60.848 62.300 -0.270 0.000 0.954 333 V CB 1.976 33.494 31.823 -0.508 0.000 1.022 333 V HN 1.349 nan 8.190 nan 0.000 0.427 334 A N 2.300 125.019 122.820 -0.169 0.000 2.404 334 A HA 0.467 4.816 4.320 0.048 0.000 0.273 334 A C 0.369 178.111 177.584 0.263 0.000 1.144 334 A CA -0.050 51.979 52.037 -0.012 0.000 0.806 334 A CB -0.158 18.838 19.000 -0.006 0.000 1.080 334 A HN 0.778 nan 8.150 nan 0.000 0.509 335 Y N 2.230 122.662 120.300 0.220 0.000 2.421 335 Y HA 0.055 4.632 4.550 0.045 0.000 0.292 335 Y C 2.100 177.831 175.900 -0.282 0.000 1.136 335 Y CA 0.688 58.718 58.100 -0.116 0.000 1.255 335 Y CB -0.696 37.437 38.460 -0.545 0.000 0.991 335 Y HN 1.097 nan 8.280 nan 0.000 0.552 336 G N -0.781 108.033 108.800 0.023 0.000 2.198 336 G HA2 -0.314 3.675 3.960 0.048 0.000 0.257 336 G HA3 -0.314 3.675 3.960 0.048 0.000 0.257 336 G C -0.159 174.767 174.900 0.043 0.000 1.042 336 G CA -0.153 44.979 45.100 0.053 0.000 0.791 336 G HN 0.440 nan 8.290 nan 0.000 0.502 337 Y N -0.163 120.187 120.300 0.084 0.000 2.357 337 Y HA 0.296 4.875 4.550 0.049 0.000 0.340 337 Y C 1.084 177.069 175.900 0.143 0.000 1.260 337 Y CA -0.588 57.509 58.100 -0.004 0.000 1.425 337 Y CB 0.588 38.799 38.460 -0.416 0.000 1.326 337 Y HN 0.137 nan 8.280 nan 0.000 0.580 338 D N 1.423 122.011 120.400 0.314 0.000 2.358 338 D HA 0.001 4.670 4.640 0.048 0.000 0.258 338 D C 0.515 177.021 176.300 0.344 0.000 1.223 338 D CA 0.445 54.587 54.000 0.236 0.000 0.886 338 D CB 0.288 41.186 40.800 0.163 0.000 1.120 338 D HN 0.635 nan 8.370 nan 0.000 0.482 339 H N 1.247 120.421 119.070 0.174 0.000 2.470 339 H HA 0.076 4.660 4.556 0.048 0.000 0.289 339 H C 0.154 175.542 175.328 0.100 0.000 1.033 339 H CA 0.106 56.249 56.048 0.159 0.000 1.331 339 H CB 0.686 30.542 29.762 0.157 0.000 1.414 339 H HN 0.130 nan 8.280 nan 0.000 0.545 340 S N 1.567 117.391 115.700 0.207 0.000 2.293 340 S HA 0.178 4.677 4.470 0.048 0.000 0.154 340 S C -2.601 172.056 174.600 0.094 0.000 1.602 340 S CA -1.022 57.253 58.200 0.125 0.000 1.260 340 S CB 1.380 64.644 63.200 0.105 0.000 1.270 340 S HN 0.123 nan 8.310 nan 0.000 0.416 341 P HA 0.216 nan 4.420 nan 0.000 0.269 341 P C -1.997 175.333 177.300 0.050 0.000 1.215 341 P CA -1.084 62.058 63.100 0.069 0.000 0.780 341 P CB 0.094 31.836 31.700 0.069 0.000 0.898 342 P HA -0.035 nan 4.420 nan 0.000 0.222 342 P C 1.092 178.407 177.300 0.024 0.000 1.147 342 P CA 1.318 64.435 63.100 0.028 0.000 0.790 342 P CB -0.194 31.518 31.700 0.021 0.000 0.780 343 G N -0.392 108.423 108.800 0.025 0.000 3.562 343 G HA2 0.224 4.213 3.960 0.048 0.000 0.279 343 G HA3 0.224 4.213 3.960 0.048 0.000 0.279 343 G C -0.525 174.389 174.900 0.023 0.000 1.314 343 G CA -0.243 44.869 45.100 0.020 0.000 1.189 343 G HN -0.032 nan 8.290 nan 0.000 0.562 344 K N 0.396 120.811 120.400 0.025 0.000 4.754 344 K HA -0.150 4.199 4.320 0.048 0.000 0.933 344 K C 0.728 177.346 176.600 0.030 0.000 1.744 344 K CA 0.351 56.653 56.287 0.024 0.000 1.399 344 K CB -1.665 30.847 32.500 0.019 0.000 2.862 344 K HN 0.496 nan 8.250 nan 0.000 0.194 345 S N 1.571 117.291 115.700 0.033 0.000 2.612 345 S HA 0.674 5.173 4.470 0.048 0.000 0.253 345 S C 0.736 175.356 174.600 0.032 0.000 1.346 345 S CA -0.065 58.159 58.200 0.040 0.000 0.976 345 S CB 1.190 64.415 63.200 0.043 0.000 0.949 345 S HN 1.764 nan 8.310 nan 0.000 0.584 346 G N 0.316 109.137 108.800 0.035 0.000 3.239 346 G HA2 0.233 4.222 3.960 0.048 0.000 0.666 346 G HA3 0.233 4.222 3.960 0.048 0.000 0.666 346 G C -3.514 171.407 174.900 0.035 0.000 1.313 346 G CA -1.201 43.910 45.100 0.019 0.000 1.001 346 G HN 0.565 nan 8.290 nan 0.000 0.573 347 P HA 0.167 nan 4.420 nan 0.000 0.265 347 P C 0.000 177.321 177.300 0.036 0.000 1.187 347 P CA 0.172 63.317 63.100 0.075 0.000 0.766 347 P CB 0.775 32.521 31.700 0.077 0.000 0.820 348 E N 1.742 121.993 120.200 0.085 0.000 1.852 348 E HA 0.429 4.808 4.350 0.048 0.000 0.276 348 E C -0.445 176.174 176.600 0.030 0.000 1.163 348 E CA -0.167 56.313 56.400 0.133 0.000 1.117 348 E CB -0.762 29.046 29.700 0.180 0.000 1.124 348 E HN 0.434 nan 8.360 nan 0.000 0.458 349 A N 3.464 126.060 122.820 -0.374 0.000 2.609 349 A HA 0.694 5.043 4.320 0.048 0.000 0.291 349 A C -2.766 173.981 177.584 -1.394 0.000 1.096 349 A CA -1.513 49.818 52.037 -1.177 0.000 0.684 349 A CB 1.326 19.827 19.000 -0.832 0.000 1.282 349 A HN 0.156 nan 8.150 nan 0.000 0.412 350 P HA 0.159 nan 4.420 nan 0.000 0.269 350 P C 0.467 177.320 177.300 -0.744 0.000 1.217 350 P CA 0.149 62.550 63.100 -1.165 0.000 0.783 350 P CB 0.712 31.823 31.700 -0.981 0.000 0.898 351 E N 2.135 122.105 120.200 -0.384 0.000 2.085 351 E HA -0.175 4.204 4.350 0.048 0.000 0.194 351 E C 1.709 178.230 176.600 -0.132 0.000 0.994 351 E CA 1.671 57.958 56.400 -0.188 0.000 0.801 351 E CB -0.807 28.867 29.700 -0.043 0.000 0.743 351 E HN 0.627 nan 8.360 nan 0.000 0.453 352 W N -0.141 121.153 121.300 -0.009 0.000 2.350 352 W HA -0.252 4.439 4.660 0.051 0.000 0.289 352 W C 1.798 178.349 176.519 0.053 0.000 1.215 352 W CA 0.985 58.345 57.345 0.025 0.000 1.236 352 W CB -1.362 28.119 29.460 0.035 0.000 1.130 352 W HN 0.172 nan 8.180 nan 0.000 0.541 353 Y N 2.371 122.024 120.300 -1.079 0.000 2.184 353 Y HA -0.181 4.397 4.550 0.047 0.000 0.290 353 Y C 2.977 178.678 175.900 -0.332 0.000 1.129 353 Y CA 2.778 60.288 58.100 -0.984 0.000 1.144 353 Y CB -0.700 36.932 38.460 -1.379 0.000 0.995 353 Y HN -0.035 nan 8.280 nan 0.000 0.513 354 Q N -0.744 118.961 119.800 -0.158 0.000 2.135 354 Q HA -0.184 4.185 4.340 0.048 0.000 0.204 354 Q C 2.292 178.239 176.000 -0.089 0.000 0.981 354 Q CA 1.910 57.649 55.803 -0.108 0.000 0.856 354 Q CB -0.303 28.371 28.738 -0.106 0.000 0.902 354 Q HN 0.391 nan 8.270 nan 0.000 0.425 355 V N 0.965 120.854 119.914 -0.041 0.000 2.307 355 V HA -0.257 3.892 4.120 0.048 0.000 0.245 355 V C 2.141 178.261 176.094 0.043 0.000 1.045 355 V CA 2.107 64.416 62.300 0.015 0.000 1.024 355 V CB -0.453 31.410 31.823 0.067 0.000 0.651 355 V HN 0.393 nan 8.190 nan 0.000 0.449 356 E N -0.230 120.025 120.200 0.093 0.000 2.150 356 E HA -0.233 4.146 4.350 0.048 0.000 0.193 356 E C 2.064 178.775 176.600 0.185 0.000 0.985 356 E CA 0.996 57.510 56.400 0.189 0.000 0.814 356 E CB -0.102 29.773 29.700 0.293 0.000 0.752 356 E HN 0.427 nan 8.360 nan 0.000 0.466 357 L N 1.341 122.565 121.223 0.002 0.000 2.017 357 L HA -0.152 4.217 4.340 0.048 0.000 0.208 357 L C 1.813 178.570 176.870 -0.188 0.000 1.073 357 L CA 1.894 56.539 54.840 -0.325 0.000 0.745 357 L CB -0.340 41.456 42.059 -0.437 0.000 0.894 357 L HN -0.017 nan 8.230 nan 0.000 0.432 358 K N -0.487 119.849 120.400 -0.108 0.000 2.057 358 K HA -0.107 4.242 4.320 0.048 0.000 0.207 358 K C 2.040 178.611 176.600 -0.048 0.000 1.049 358 K CA 1.379 57.619 56.287 -0.079 0.000 0.931 358 K CB -0.432 32.036 32.500 -0.052 0.000 0.714 358 K HN 0.462 nan 8.250 nan 0.000 0.440 359 A N 1.026 123.850 122.820 0.006 0.000 1.969 359 A HA -0.157 4.192 4.320 0.048 0.000 0.218 359 A C 1.935 179.556 177.584 0.061 0.000 1.169 359 A CA 1.029 53.089 52.037 0.039 0.000 0.635 359 A CB -0.517 18.532 19.000 0.081 0.000 0.810 359 A HN 0.346 nan 8.150 nan 0.000 0.445 360 F N 0.728 120.615 119.950 -0.106 0.000 2.098 360 F HA -0.107 4.450 4.527 0.050 0.000 0.294 360 F C 2.403 178.109 175.800 -0.158 0.000 1.107 360 F CA 1.949 59.864 58.000 -0.141 0.000 1.234 360 F CB -0.752 38.038 39.000 -0.350 0.000 1.002 360 F HN 0.302 nan 8.300 nan 0.000 0.472 361 Q N 0.839 120.398 119.800 -0.402 0.000 2.197 361 Q HA -0.076 4.293 4.340 0.048 0.000 0.207 361 Q C 0.946 176.755 176.000 -0.319 0.000 0.984 361 Q CA 0.975 56.512 55.803 -0.442 0.000 0.869 361 Q CB -0.570 28.023 28.738 -0.242 0.000 0.906 361 Q HN 0.436 nan 8.270 nan 0.000 0.426 362 A N 0.048 122.746 122.820 -0.204 0.000 2.302 362 A HA 0.345 4.694 4.320 0.048 0.000 0.285 362 A C 0.732 178.231 177.584 -0.141 0.000 1.105 362 A CA 0.278 52.233 52.037 -0.138 0.000 0.816 362 A CB 0.559 19.512 19.000 -0.078 0.000 1.067 362 A HN 0.352 nan 8.150 nan 0.000 0.489 363 T N -1.264 113.227 114.554 -0.106 0.000 9.266 363 T HA -0.256 4.123 4.350 0.048 0.000 0.342 363 T C 0.609 175.237 174.700 -0.119 0.000 1.919 363 T CA 1.891 63.944 62.100 -0.078 0.000 2.973 363 T CB -1.758 67.093 68.868 -0.028 0.000 2.373 363 T HN 0.970 nan 8.240 nan 0.000 1.071 364 Q N 1.171 120.826 119.800 -0.242 0.000 2.361 364 Q HA 0.191 4.560 4.340 0.048 0.000 0.276 364 Q C 0.575 176.474 176.000 -0.169 0.000 1.022 364 Q CA 0.251 55.868 55.803 -0.311 0.000 0.898 364 Q CB 0.359 28.744 28.738 -0.588 0.000 1.246 364 Q HN 0.460 nan 8.270 nan 0.000 0.410 365 Q N 3.433 123.167 119.800 -0.110 0.000 2.642 365 Q HA 0.077 4.446 4.340 0.048 0.000 0.319 365 Q C -0.939 175.021 176.000 -0.067 0.000 1.030 365 Q CA 0.105 55.868 55.803 -0.067 0.000 0.943 365 Q CB -0.179 28.539 28.738 -0.033 0.000 1.323 365 Q HN 0.633 nan 8.270 nan 0.000 0.419 366 K N 0.000 120.343 120.400 -0.094 0.000 2.780 366 K HA 0.000 4.349 4.320 0.048 0.000 0.191 366 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 366 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543