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 1bsu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDEXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE XIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.509 174.600 -0.151 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.207 63.200 0.011 0.000 0.593 3 L N 1.719 122.677 121.223 -0.441 0.000 1.978 3 L HA 0.000 4.354 4.340 0.023 0.000 0.218 3 L C 2.731 179.479 176.870 -0.204 0.000 1.075 3 L CA 2.642 57.082 54.840 -0.665 0.000 0.767 3 L CB -0.798 41.010 42.059 -0.418 0.000 0.890 3 L HN 0.896 nan 8.230 nan 0.000 0.434 4 R N -0.693 119.772 120.500 -0.059 0.000 2.103 4 R HA -0.186 4.168 4.340 0.023 0.000 0.242 4 R C 2.327 178.480 176.300 -0.245 0.000 1.142 4 R CA 1.976 57.926 56.100 -0.249 0.000 0.960 4 R CB -0.384 29.653 30.300 -0.439 0.000 0.858 4 R HN 0.741 nan 8.270 nan 0.000 0.439 5 S N -0.383 115.226 115.700 -0.151 0.000 2.436 5 S HA -0.056 4.428 4.470 0.023 0.000 0.228 5 S C 1.324 175.887 174.600 -0.062 0.000 1.014 5 S CA 0.946 59.081 58.200 -0.108 0.000 0.950 5 S CB 0.062 63.223 63.200 -0.065 0.000 0.784 5 S HN 0.279 nan 8.310 nan 0.000 0.504 6 D N 1.482 121.863 120.400 -0.032 0.000 2.103 6 D HA 0.050 4.704 4.640 0.023 0.000 0.199 6 D C 1.875 178.172 176.300 -0.006 0.000 0.978 6 D CA 0.608 54.624 54.000 0.028 0.000 0.829 6 D CB -0.490 40.404 40.800 0.156 0.000 0.981 6 D HN 0.304 nan 8.370 nan 0.000 0.464 7 L N 1.049 122.248 121.223 -0.039 0.000 2.012 7 L HA -0.107 4.247 4.340 0.023 0.000 0.210 7 L C 2.133 178.962 176.870 -0.070 0.000 1.073 7 L CA 1.421 56.233 54.840 -0.046 0.000 0.748 7 L CB -0.650 41.394 42.059 -0.025 0.000 0.891 7 L HN 0.029 nan 8.230 nan 0.000 0.431 8 I N -0.213 120.293 120.570 -0.107 0.000 2.286 8 I HA -0.315 3.869 4.170 0.023 0.000 0.248 8 I C 1.997 178.075 176.117 -0.064 0.000 1.115 8 I CA 1.179 62.414 61.300 -0.108 0.000 1.392 8 I CB -0.484 37.432 38.000 -0.140 0.000 1.065 8 I HN 0.412 nan 8.210 nan 0.000 0.418 9 N N 1.261 119.933 118.700 -0.046 0.000 2.135 9 N HA -0.093 4.661 4.740 0.023 0.000 0.186 9 N C 1.947 177.448 175.510 -0.015 0.000 1.027 9 N CA 1.540 54.576 53.050 -0.024 0.000 0.849 9 N CB -0.540 37.939 38.487 -0.013 0.000 1.002 9 N HN 0.309 nan 8.380 nan 0.000 0.425 10 A N 1.560 124.369 122.820 -0.017 0.000 1.908 10 A HA -0.089 4.245 4.320 0.023 0.000 0.218 10 A C 2.384 179.957 177.584 -0.017 0.000 1.181 10 A CA 1.047 53.073 52.037 -0.018 0.000 0.627 10 A CB -0.834 18.150 19.000 -0.026 0.000 0.818 10 A HN 0.210 nan 8.150 nan 0.000 0.445 11 L N -1.614 119.594 121.223 -0.025 0.000 2.017 11 L HA -0.223 4.131 4.340 0.023 0.000 0.208 11 L C 3.095 179.976 176.870 0.018 0.000 1.073 11 L CA 2.110 56.944 54.840 -0.011 0.000 0.745 11 L CB -1.148 40.874 42.059 -0.061 0.000 0.894 11 L HN 0.626 nan 8.230 nan 0.000 0.432 12 Y N -0.154 120.145 120.300 -0.001 0.000 2.242 12 Y HA -0.257 4.307 4.550 0.023 0.000 0.291 12 Y C 2.426 178.350 175.900 0.039 0.000 1.137 12 Y CA 2.223 60.332 58.100 0.015 0.000 1.181 12 Y CB -1.703 36.762 38.460 0.008 0.000 0.989 12 Y HN 0.439 nan 8.280 nan 0.000 0.527 13 D N 0.534 120.953 120.400 0.032 0.000 2.078 13 D HA 0.098 4.752 4.640 0.023 0.000 0.193 13 D C 1.519 177.862 176.300 0.071 0.000 0.990 13 D CA 2.195 56.219 54.000 0.039 0.000 0.827 13 D CB -1.174 39.638 40.800 0.020 0.000 0.975 13 D HN 0.970 nan 8.370 nan 0.000 0.451 20 V N 0.889 120.821 119.914 0.030 0.000 2.572 20 V HA 0.377 4.511 4.120 0.023 0.000 0.291 20 V C 1.802 177.859 176.094 -0.062 0.000 1.039 20 V CA 0.565 62.868 62.300 0.005 0.000 1.055 20 V CB 1.007 32.817 31.823 -0.022 0.000 0.969 20 V HN 1.325 nan 8.190 nan 0.000 0.482 21 C N 1.703 120.952 119.300 -0.084 0.000 3.785 21 C HA 0.769 5.243 4.460 0.023 0.000 0.312 21 C C 0.675 175.585 174.990 -0.133 0.000 1.566 21 C CA -0.007 58.918 59.018 -0.155 0.000 1.837 21 C CB -0.728 26.907 27.740 -0.175 0.000 2.826 21 C HN 1.129 nan 8.230 nan 0.000 0.667 22 G N 1.173 109.930 108.800 -0.071 0.000 2.356 22 G HA2 0.496 4.470 3.960 0.023 0.000 0.294 22 G HA3 0.496 4.470 3.960 0.023 0.000 0.294 22 G C -1.432 173.482 174.900 0.024 0.000 1.423 22 G CA -0.270 44.815 45.100 -0.025 0.000 0.806 22 G HN 0.884 nan 8.290 nan 0.000 0.527 23 I N -1.330 119.289 120.570 0.081 0.000 2.498 23 I HA 0.880 5.064 4.170 0.023 0.000 0.301 23 I C -0.488 175.728 176.117 0.165 0.000 0.984 23 I CA -1.138 60.221 61.300 0.099 0.000 1.204 23 I CB 2.000 40.042 38.000 0.070 0.000 1.362 23 I HN 0.582 nan 8.210 nan 0.000 0.471 24 I N 4.174 124.819 120.570 0.125 0.000 2.608 24 I HA 0.472 4.656 4.170 0.023 0.000 0.295 24 I C 0.037 176.230 176.117 0.126 0.000 1.049 24 I CA -0.318 61.056 61.300 0.124 0.000 1.063 24 I CB 2.175 40.215 38.000 0.066 0.000 1.248 24 I HN 0.963 nan 8.210 nan 0.000 0.424 25 S N 5.142 120.930 115.700 0.147 0.000 2.687 25 S HA 0.561 5.045 4.470 0.023 0.000 0.283 25 S C 1.022 175.665 174.600 0.072 0.000 1.170 25 S CA -0.100 58.175 58.200 0.125 0.000 1.008 25 S CB 1.729 65.039 63.200 0.183 0.000 1.026 25 S HN 0.812 nan 8.310 nan 0.000 0.541 26 A N 0.558 123.411 122.820 0.056 0.000 1.978 26 A HA -0.062 4.271 4.320 0.023 0.000 0.220 26 A C 1.665 179.268 177.584 0.032 0.000 1.170 26 A CA 1.615 53.675 52.037 0.038 0.000 0.636 26 A CB -1.008 18.010 19.000 0.031 0.000 0.810 26 A HN 0.855 nan 8.150 nan 0.000 0.448 27 E N -1.176 119.046 120.200 0.037 0.000 2.511 27 E HA 0.287 4.650 4.350 0.023 0.000 0.196 27 E C 1.283 177.892 176.600 0.015 0.000 1.066 27 E CA 0.734 57.149 56.400 0.025 0.000 0.871 27 E CB -0.364 29.353 29.700 0.029 0.000 0.863 27 E HN 0.776 nan 8.360 nan 0.000 0.520 28 G N -1.079 107.732 108.800 0.018 0.000 2.176 28 G HA2 -0.324 3.650 3.960 0.023 0.000 0.253 28 G HA3 -0.324 3.650 3.960 0.023 0.000 0.253 28 G C 0.523 175.412 174.900 -0.018 0.000 0.979 28 G CA 0.357 45.460 45.100 0.005 0.000 0.641 28 G HN 0.587 nan 8.290 nan 0.000 0.530 29 K N 0.255 120.630 120.400 -0.041 0.000 2.174 29 K HA 0.815 5.149 4.320 0.023 0.000 0.275 29 K C 0.052 176.541 176.600 -0.186 0.000 1.015 29 K CA 0.069 56.264 56.287 -0.153 0.000 0.933 29 K CB 0.728 33.080 32.500 -0.246 0.000 1.025 29 K HN 0.728 nan 8.250 nan 0.000 0.463 30 I N 2.531 122.973 120.570 -0.213 0.000 2.389 30 I HA 0.350 4.534 4.170 0.023 0.000 0.288 30 I C -1.057 174.972 176.117 -0.147 0.000 0.999 30 I CA -1.128 60.117 61.300 -0.090 0.000 1.129 30 I CB 1.390 39.399 38.000 0.015 0.000 1.288 30 I HN 0.633 nan 8.210 nan 0.000 0.444 31 Y N 7.173 127.516 120.300 0.071 0.000 2.320 31 Y HA 0.404 4.971 4.550 0.028 0.000 0.334 31 Y C -2.032 173.898 175.900 0.051 0.000 1.055 31 Y CA -2.673 55.470 58.100 0.072 0.000 1.143 31 Y CB 0.516 38.993 38.460 0.027 0.000 1.193 31 Y HN 0.364 nan 8.280 nan 0.000 0.477 32 P HA 0.110 nan 4.420 nan 0.000 0.273 32 P C -0.572 176.746 177.300 0.030 0.000 1.250 32 P CA -0.206 62.939 63.100 0.074 0.000 0.793 32 P CB 1.237 32.991 31.700 0.090 0.000 1.011 33 L N -0.028 121.165 121.223 -0.049 0.000 2.421 33 L HA 0.494 4.848 4.340 0.023 0.000 0.263 33 L C 1.484 178.304 176.870 -0.083 0.000 1.122 33 L CA -0.556 54.234 54.840 -0.083 0.000 0.804 33 L CB 0.305 42.276 42.059 -0.146 0.000 1.150 33 L HN 0.424 nan 8.230 nan 0.000 0.457 34 G N -0.660 108.085 108.800 -0.091 0.000 2.528 34 G HA2 0.428 4.402 3.960 0.023 0.000 0.289 34 G HA3 0.428 4.402 3.960 0.023 0.000 0.289 34 G C 0.477 175.312 174.900 -0.109 0.000 1.192 34 G CA 0.191 45.243 45.100 -0.080 0.000 0.921 34 G HN 0.825 nan 8.290 nan 0.000 0.512 35 S N -0.444 115.206 115.700 -0.083 0.000 2.577 35 S HA 0.222 4.706 4.470 0.023 0.000 0.219 35 S C 0.780 175.344 174.600 -0.060 0.000 0.962 35 S CA -0.074 58.079 58.200 -0.080 0.000 0.921 35 S CB -0.300 62.873 63.200 -0.046 0.000 0.789 35 S HN 0.734 nan 8.310 nan 0.000 0.497 36 D N -0.588 119.773 120.400 -0.066 0.000 2.332 36 D HA 0.201 4.854 4.640 0.023 0.000 0.252 36 D C 0.062 176.364 176.300 0.004 0.000 1.050 36 D CA -0.302 53.688 54.000 -0.018 0.000 0.970 36 D CB 0.804 41.593 40.800 -0.019 0.000 1.141 36 D HN -0.070 nan 8.370 nan 0.000 0.485 37 T N -0.173 114.465 114.554 0.140 0.000 2.915 37 T HA -0.114 4.250 4.350 0.023 0.000 0.269 37 T C 2.111 176.853 174.700 0.071 0.000 1.071 37 T CA 2.064 64.286 62.100 0.203 0.000 1.132 37 T CB -0.320 68.749 68.868 0.336 0.000 0.878 37 T HN 0.650 nan 8.240 nan 0.000 0.479 38 K N 1.268 121.693 120.400 0.040 0.000 2.103 38 K HA 0.144 4.478 4.320 0.023 0.000 0.207 38 K C 2.505 179.083 176.600 -0.036 0.000 1.048 38 K CA 1.620 57.915 56.287 0.013 0.000 0.930 38 K CB -1.727 30.777 32.500 0.007 0.000 0.716 38 K HN 0.477 nan 8.250 nan 0.000 0.444 39 V N 0.723 120.591 119.914 -0.076 0.000 2.239 39 V HA 0.005 4.139 4.120 0.023 0.000 0.242 39 V C 2.663 178.626 176.094 -0.219 0.000 1.038 39 V CA 2.012 64.234 62.300 -0.130 0.000 1.002 39 V CB -0.535 31.204 31.823 -0.140 0.000 0.641 39 V HN 0.413 nan 8.190 nan 0.000 0.449 40 L N 1.286 122.312 121.223 -0.327 0.000 2.079 40 L HA -0.218 4.136 4.340 0.023 0.000 0.210 40 L C 3.036 179.590 176.870 -0.527 0.000 1.081 40 L CA 1.996 56.457 54.840 -0.632 0.000 0.752 40 L CB -0.643 40.891 42.059 -0.876 0.000 0.896 40 L HN 0.695 nan 8.230 nan 0.000 0.433 41 S N -1.179 114.432 115.700 -0.148 0.000 2.359 41 S HA -0.260 4.224 4.470 0.023 0.000 0.224 41 S C 2.091 176.676 174.600 -0.026 0.000 1.035 41 S CA 1.760 59.975 58.200 0.025 0.000 1.018 41 S CB -1.111 62.153 63.200 0.107 0.000 0.876 41 S HN 0.582 nan 8.310 nan 0.000 0.448 42 T N 0.039 114.552 114.554 -0.069 0.000 2.951 42 T HA 0.060 4.424 4.350 0.023 0.000 0.268 42 T C 1.658 176.317 174.700 -0.067 0.000 1.073 42 T CA 0.873 62.946 62.100 -0.045 0.000 1.134 42 T CB -0.588 68.257 68.868 -0.038 0.000 0.884 42 T HN 0.249 nan 8.240 nan 0.000 0.479 43 I N 0.516 120.974 120.570 -0.186 0.000 2.163 43 I HA 0.064 4.248 4.170 0.023 0.000 0.240 43 I C 2.000 178.068 176.117 -0.082 0.000 1.081 43 I CA 0.944 62.130 61.300 -0.191 0.000 1.353 43 I CB -0.629 37.154 38.000 -0.362 0.000 1.054 43 I HN 0.181 nan 8.210 nan 0.000 0.407 44 F N 0.793 120.627 119.950 -0.194 0.000 2.126 44 F HA -0.235 4.307 4.527 0.025 0.000 0.299 44 F C 2.597 178.307 175.800 -0.150 0.000 1.096 44 F CA 1.627 59.385 58.000 -0.404 0.000 1.255 44 F CB -1.166 37.342 39.000 -0.821 0.000 0.997 44 F HN 0.246 nan 8.300 nan 0.000 0.479 45 E N 0.447 120.737 120.200 0.149 0.000 2.051 45 E HA -0.197 4.167 4.350 0.023 0.000 0.192 45 E C 2.271 179.011 176.600 0.233 0.000 0.991 45 E CA 1.196 57.718 56.400 0.203 0.000 0.799 45 E CB -0.249 29.526 29.700 0.126 0.000 0.748 45 E HN 0.384 nan 8.360 nan 0.000 0.449 46 L N -0.003 121.321 121.223 0.169 0.000 2.093 46 L HA -0.120 4.234 4.340 0.023 0.000 0.208 46 L C 2.471 179.457 176.870 0.193 0.000 1.085 46 L CA 0.887 55.823 54.840 0.160 0.000 0.755 46 L CB -0.422 41.701 42.059 0.106 0.000 0.904 46 L HN 0.245 nan 8.230 nan 0.000 0.435 47 F N 0.381 120.375 119.950 0.074 0.000 2.216 47 F HA -0.188 4.350 4.527 0.019 0.000 0.300 47 F C 2.427 178.286 175.800 0.099 0.000 1.085 47 F CA 1.475 59.525 58.000 0.084 0.000 1.326 47 F CB -0.026 39.037 39.000 0.105 0.000 1.027 47 F HN -0.066 nan 8.300 nan 0.000 0.497 48 S N 0.195 115.990 115.700 0.157 0.000 2.425 48 S HA -0.030 4.454 4.470 0.023 0.000 0.225 48 S C 1.825 176.382 174.600 -0.071 0.000 1.024 48 S CA 0.471 58.709 58.200 0.063 0.000 0.951 48 S CB -0.162 63.194 63.200 0.260 0.000 0.796 48 S HN 0.362 nan 8.310 nan 0.000 0.498 49 R N 1.556 122.081 120.500 0.041 0.000 2.112 49 R HA -0.126 4.228 4.340 0.023 0.000 0.242 49 R C -0.690 175.539 176.300 -0.119 0.000 1.137 49 R CA 1.877 57.964 56.100 -0.021 0.000 0.944 49 R CB -1.906 28.517 30.300 0.207 0.000 0.857 49 R HN 0.341 nan 8.270 nan 0.000 0.435 50 P HA -0.179 nan 4.420 nan 0.000 0.215 50 P C 1.191 178.408 177.300 -0.138 0.000 1.157 50 P CA 1.397 64.433 63.100 -0.106 0.000 0.874 50 P CB -0.082 31.544 31.700 -0.123 0.000 0.790 51 I N -1.708 118.752 120.570 -0.183 0.000 2.127 51 I HA -0.255 3.929 4.170 0.023 0.000 0.241 51 I C 2.084 178.105 176.117 -0.160 0.000 1.075 51 I CA 1.434 62.636 61.300 -0.163 0.000 1.334 51 I CB -0.821 37.077 38.000 -0.170 0.000 1.040 51 I HN -0.136 nan 8.210 nan 0.000 0.405 52 I N 1.154 121.576 120.570 -0.248 0.000 2.163 52 I HA -0.329 3.855 4.170 0.023 0.000 0.243 52 I C 2.285 178.275 176.117 -0.213 0.000 1.085 52 I CA 1.774 62.888 61.300 -0.309 0.000 1.347 52 I CB -0.965 36.610 38.000 -0.708 0.000 1.044 52 I HN 0.267 nan 8.210 nan 0.000 0.408 53 N N 0.160 118.745 118.700 -0.192 0.000 2.244 53 N HA -0.213 4.541 4.740 0.023 0.000 0.183 53 N C 1.906 177.384 175.510 -0.054 0.000 1.016 53 N CA 1.161 54.152 53.050 -0.098 0.000 0.866 53 N CB -0.064 38.384 38.487 -0.064 0.000 0.980 53 N HN 0.264 nan 8.380 nan 0.000 0.430 54 K N 0.157 120.523 120.400 -0.058 0.000 2.001 54 K HA -0.072 4.262 4.320 0.023 0.000 0.208 54 K C 1.660 178.259 176.600 -0.001 0.000 1.048 54 K CA 1.006 57.274 56.287 -0.032 0.000 0.932 54 K CB -0.043 32.433 32.500 -0.040 0.000 0.715 54 K HN 0.131 nan 8.250 nan 0.000 0.437 55 I N 1.604 122.178 120.570 0.006 0.000 2.179 55 I HA -0.223 3.961 4.170 0.023 0.000 0.242 55 I C 2.615 178.828 176.117 0.160 0.000 1.088 55 I CA 1.499 62.851 61.300 0.086 0.000 1.357 55 I CB -1.586 36.448 38.000 0.055 0.000 1.051 55 I HN 0.233 nan 8.210 nan 0.000 0.409 56 A N 0.842 123.697 122.820 0.059 0.000 1.883 56 A HA -0.274 4.060 4.320 0.023 0.000 0.217 56 A C 2.510 180.190 177.584 0.161 0.000 1.186 56 A CA 2.798 54.889 52.037 0.089 0.000 0.624 56 A CB -1.180 17.816 19.000 -0.006 0.000 0.822 56 A HN 0.495 nan 8.150 nan 0.000 0.444 57 E N -0.705 119.538 120.200 0.072 0.000 2.065 57 E HA -0.292 4.072 4.350 0.023 0.000 0.201 57 E C 2.257 178.880 176.600 0.037 0.000 1.016 57 E CA 3.262 59.686 56.400 0.041 0.000 0.818 57 E CB -1.456 28.248 29.700 0.006 0.000 0.749 57 E HN 0.945 nan 8.360 nan 0.000 0.453 58 K N 0.515 120.931 120.400 0.027 0.000 2.147 58 K HA -0.139 4.195 4.320 0.023 0.000 0.205 58 K C 1.856 178.369 176.600 -0.145 0.000 1.049 58 K CA 1.563 57.805 56.287 -0.074 0.000 0.936 58 K CB -0.736 31.690 32.500 -0.123 0.000 0.722 58 K HN 0.827 nan 8.250 nan 0.000 0.446 59 H N -1.257 117.874 119.070 0.102 0.000 2.517 59 H HA 0.267 4.837 4.556 0.023 0.000 0.282 59 H C 1.282 176.668 175.328 0.096 0.000 1.023 59 H CA 0.279 56.423 56.048 0.160 0.000 1.169 59 H CB 0.413 30.361 29.762 0.311 0.000 1.454 59 H HN 0.613 nan 8.280 nan 0.000 0.556 60 G N 0.842 109.702 108.800 0.100 0.000 2.143 60 G HA2 -0.293 3.681 3.960 0.023 0.000 0.248 60 G HA3 -0.293 3.681 3.960 0.023 0.000 0.248 60 G C -0.428 174.391 174.900 -0.135 0.000 0.991 60 G CA -0.047 45.020 45.100 -0.054 0.000 0.689 60 G HN 0.349 nan 8.290 nan 0.000 0.522 61 Y N -0.919 119.352 120.300 -0.047 0.000 2.419 61 Y HA 0.710 5.275 4.550 0.025 0.000 0.328 61 Y C 0.774 176.563 175.900 -0.184 0.000 1.162 61 Y CA -1.336 56.689 58.100 -0.126 0.000 1.174 61 Y CB 0.938 39.342 38.460 -0.095 0.000 1.228 61 Y HN 0.046 nan 8.280 nan 0.000 0.473 62 I N 1.989 122.452 120.570 -0.178 0.000 2.440 62 I HA 0.275 4.459 4.170 0.023 0.000 0.294 62 I C -0.364 175.660 176.117 -0.154 0.000 0.995 62 I CA -0.504 60.639 61.300 -0.263 0.000 1.306 62 I CB 1.083 38.720 38.000 -0.604 0.000 1.407 62 I HN 0.243 nan 8.210 nan 0.000 0.501 63 V N 5.611 125.504 119.914 -0.034 0.000 2.547 63 V HA 0.538 4.672 4.120 0.023 0.000 0.299 63 V C -0.242 175.930 176.094 0.130 0.000 1.040 63 V CA -0.651 61.686 62.300 0.062 0.000 0.913 63 V CB 1.769 33.628 31.823 0.060 0.000 0.992 63 V HN 0.737 nan 8.190 nan 0.000 0.449 64 E N 2.157 122.489 120.200 0.220 0.000 2.304 64 E HA 0.432 4.796 4.350 0.023 0.000 0.277 64 E C -1.234 175.475 176.600 0.182 0.000 0.898 64 E CA -0.527 56.005 56.400 0.221 0.000 0.764 64 E CB 2.075 31.971 29.700 0.327 0.000 1.216 64 E HN 0.783 nan 8.360 nan 0.000 0.419 65 E N 3.270 123.535 120.200 0.108 0.000 2.232 65 E HA 0.415 4.779 4.350 0.023 0.000 0.265 65 E C -2.190 174.404 176.600 -0.011 0.000 1.001 65 E CA -1.966 54.435 56.400 0.001 0.000 0.870 65 E CB 1.239 30.926 29.700 -0.022 0.000 1.175 65 E HN 0.340 nan 8.360 nan 0.000 0.407 66 P HA 0.092 nan 4.420 nan 0.000 0.277 66 P C -0.208 177.052 177.300 -0.067 0.000 1.240 66 P CA -0.084 62.994 63.100 -0.036 0.000 0.798 66 P CB 1.107 32.805 31.700 -0.003 0.000 0.979 67 K N 0.773 121.114 120.400 -0.098 0.000 2.063 67 K HA 0.141 4.475 4.320 0.023 0.000 0.204 67 K C 1.625 178.125 176.600 -0.167 0.000 1.039 67 K CA 1.701 57.923 56.287 -0.109 0.000 0.957 67 K CB -1.481 30.961 32.500 -0.096 0.000 0.764 67 K HN 0.788 nan 8.250 nan 0.000 0.447 68 Q N 1.434 121.041 119.800 -0.322 0.000 2.332 68 Q HA 0.250 4.604 4.340 0.023 0.000 0.263 68 Q C 1.013 176.862 176.000 -0.251 0.000 0.979 68 Q CA 0.211 55.793 55.803 -0.368 0.000 0.885 68 Q CB 0.111 28.446 28.738 -0.672 0.000 1.218 68 Q HN 0.690 nan 8.270 nan 0.000 0.405 69 Q N 0.602 120.326 119.800 -0.126 0.000 2.437 69 Q HA -0.081 4.273 4.340 0.023 0.000 0.210 69 Q C -0.033 175.970 176.000 0.006 0.000 0.972 69 Q CA 1.101 56.873 55.803 -0.051 0.000 0.903 69 Q CB 0.279 28.995 28.738 -0.035 0.000 0.967 69 Q HN 0.907 nan 8.270 nan 0.000 0.486 70 N N -0.205 118.518 118.700 0.038 0.000 2.699 70 N HA 0.096 4.850 4.740 0.023 0.000 0.317 70 N C -1.278 174.411 175.510 0.298 0.000 1.661 70 N CA -0.225 52.900 53.050 0.126 0.000 0.979 70 N CB 0.152 38.697 38.487 0.097 0.000 1.329 70 N HN -0.022 nan 8.380 nan 0.000 0.497 71 H N -0.211 118.888 119.070 0.048 0.000 2.622 71 H HA 0.408 4.976 4.556 0.019 0.000 0.363 71 H C -1.453 173.921 175.328 0.077 0.000 1.151 71 H CA -0.962 55.126 56.048 0.066 0.000 1.184 71 H CB 1.250 31.018 29.762 0.011 0.000 1.643 71 H HN 0.307 nan 8.280 nan 0.000 0.531 72 Y N 4.636 124.920 120.300 -0.027 0.000 2.352 72 Y HA 0.493 5.052 4.550 0.016 0.000 0.326 72 Y C -2.781 172.993 175.900 -0.210 0.000 1.166 72 Y CA -2.085 55.921 58.100 -0.156 0.000 1.182 72 Y CB 1.496 39.717 38.460 -0.398 0.000 1.216 72 Y HN 0.469 nan 8.280 nan 0.000 0.474 73 P HA 0.248 nan 4.420 nan 0.000 0.293 73 P C -0.675 176.346 177.300 -0.464 0.000 1.305 73 P CA -0.301 62.147 63.100 -1.087 0.000 0.874 73 P CB 1.962 32.835 31.700 -1.378 0.000 1.288 74 D N -0.624 119.529 120.400 -0.411 0.000 2.117 74 D HA -0.036 4.618 4.640 0.023 0.000 0.197 74 D C 0.121 175.922 176.300 -0.832 0.000 0.987 74 D CA 1.943 55.584 54.000 -0.598 0.000 0.829 74 D CB -0.293 40.115 40.800 -0.652 0.000 0.961 74 D HN 0.334 nan 8.370 nan 0.000 0.460 75 F N -0.436 119.467 119.950 -0.078 0.000 2.539 75 F HA 0.330 4.876 4.527 0.031 0.000 0.318 75 F C -0.002 175.781 175.800 -0.028 0.000 1.135 75 F CA -0.838 57.143 58.000 -0.030 0.000 0.915 75 F CB 2.069 41.058 39.000 -0.018 0.000 1.176 75 F HN -0.504 nan 8.300 nan 0.000 0.440 76 T N 4.849 119.547 114.554 0.240 0.000 2.756 76 T HA 0.646 5.010 4.350 0.023 0.000 0.290 76 T C -0.689 174.169 174.700 0.263 0.000 0.985 76 T CA -0.390 61.882 62.100 0.287 0.000 0.955 76 T CB 0.611 69.733 68.868 0.423 0.000 0.930 76 T HN 0.183 nan 8.240 nan 0.000 0.451 77 L N 4.921 126.229 121.223 0.140 0.000 2.334 77 L HA 0.742 5.096 4.340 0.023 0.000 0.276 77 L C -0.678 176.331 176.870 0.232 0.000 1.014 77 L CA -0.704 54.180 54.840 0.073 0.000 0.815 77 L CB 1.002 42.943 42.059 -0.197 0.000 1.268 77 L HN 0.746 nan 8.230 nan 0.000 0.428 78 Y N -0.231 120.169 120.300 0.166 0.000 2.662 78 Y HA 0.573 5.136 4.550 0.021 0.000 0.334 78 Y C -1.414 174.530 175.900 0.074 0.000 1.185 78 Y CA -1.527 56.670 58.100 0.162 0.000 1.074 78 Y CB 1.031 39.430 38.460 -0.101 0.000 1.330 78 Y HN 0.383 nan 8.280 nan 0.000 0.458 79 K N 2.510 122.891 120.400 -0.031 0.000 2.118 79 K HA 0.367 4.701 4.320 0.023 0.000 0.267 79 K C -2.349 174.245 176.600 -0.010 0.000 0.991 79 K CA -1.839 54.316 56.287 -0.221 0.000 0.916 79 K CB 1.596 33.895 32.500 -0.335 0.000 1.041 79 K HN 0.406 nan 8.250 nan 0.000 0.455 80 P HA -0.118 nan 4.420 nan 0.000 0.225 80 P C 0.863 178.173 177.300 0.017 0.000 1.156 80 P CA 0.923 64.055 63.100 0.052 0.000 0.787 80 P CB 0.327 32.030 31.700 0.004 0.000 0.802 81 S N -1.403 114.279 115.700 -0.030 0.000 2.395 81 S HA -0.027 4.457 4.470 0.023 0.000 0.225 81 S C 1.292 175.870 174.600 -0.037 0.000 1.027 81 S CA 0.965 59.143 58.200 -0.037 0.000 0.965 81 S CB -1.105 62.062 63.200 -0.054 0.000 0.812 81 S HN 0.198 nan 8.310 nan 0.000 0.482 82 E N 2.457 122.633 120.200 -0.041 0.000 2.561 82 E HA 0.431 4.795 4.350 0.023 0.000 0.225 82 E C -1.920 174.658 176.600 -0.037 0.000 1.035 82 E CA -2.136 54.239 56.400 -0.043 0.000 0.904 82 E CB 0.232 29.902 29.700 -0.049 0.000 1.291 82 E HN 0.533 nan 8.360 nan 0.000 0.444 83 P HA -0.049 nan 4.420 nan 0.000 0.224 83 P C 0.969 178.096 177.300 -0.287 0.000 1.157 83 P CA 1.074 64.062 63.100 -0.187 0.000 0.799 83 P CB -0.018 31.549 31.700 -0.221 0.000 0.809 84 N N -0.081 118.501 118.700 -0.197 0.000 2.413 84 N HA 0.214 4.968 4.740 0.023 0.000 0.207 84 N C 1.042 176.448 175.510 -0.173 0.000 1.206 84 N CA 0.648 53.579 53.050 -0.198 0.000 0.832 84 N CB -1.020 37.393 38.487 -0.123 0.000 1.037 84 N HN 0.328 nan 8.380 nan 0.000 0.467 85 K N 0.950 121.248 120.400 -0.169 0.000 3.206 85 K HA 0.313 4.647 4.320 0.023 0.000 0.180 85 K C -0.197 176.319 176.600 -0.140 0.000 1.088 85 K CA -0.568 55.648 56.287 -0.119 0.000 0.872 85 K CB -0.625 31.850 32.500 -0.042 0.000 0.976 85 K HN 0.571 nan 8.250 nan 0.000 0.564 86 K N 0.529 120.740 120.400 -0.314 0.000 2.218 86 K HA 0.547 4.881 4.320 0.023 0.000 0.276 86 K C -0.329 176.095 176.600 -0.294 0.000 1.022 86 K CA -0.452 55.600 56.287 -0.391 0.000 0.946 86 K CB 1.274 33.208 32.500 -0.942 0.000 1.000 86 K HN 0.422 nan 8.250 nan 0.000 0.468 87 I N 1.748 122.188 120.570 -0.217 0.000 2.412 87 I HA 0.305 4.489 4.170 0.023 0.000 0.296 87 I C -0.192 175.833 176.117 -0.154 0.000 0.987 87 I CA -0.745 60.340 61.300 -0.357 0.000 1.180 87 I CB 1.858 39.432 38.000 -0.711 0.000 1.340 87 I HN 0.593 nan 8.210 nan 0.000 0.455 88 A N 7.653 130.330 122.820 -0.239 0.000 2.303 88 A HA 0.849 5.182 4.320 0.023 0.000 0.320 88 A C -0.655 176.829 177.584 -0.166 0.000 1.192 88 A CA -0.432 51.485 52.037 -0.199 0.000 0.821 88 A CB 0.524 19.324 19.000 -0.334 0.000 1.188 88 A HN 0.659 nan 8.150 nan 0.000 0.492 89 I N 1.582 122.119 120.570 -0.055 0.000 2.498 89 I HA 0.437 4.620 4.170 0.023 0.000 0.290 89 I C -1.119 175.070 176.117 0.121 0.000 1.032 89 I CA -0.412 60.962 61.300 0.125 0.000 1.073 89 I CB 2.440 40.568 38.000 0.213 0.000 1.251 89 I HN 0.693 nan 8.210 nan 0.000 0.426 90 D N 5.029 125.522 120.400 0.156 0.000 2.964 90 D HA 0.552 5.206 4.640 0.023 0.000 0.234 90 D C -1.156 175.252 176.300 0.179 0.000 1.223 90 D CA -0.342 53.730 54.000 0.122 0.000 0.889 90 D CB 2.010 42.899 40.800 0.148 0.000 1.609 90 D HN 0.164 nan 8.370 nan 0.000 0.523 91 I N 3.137 123.822 120.570 0.192 0.000 2.428 91 I HA 0.343 4.527 4.170 0.023 0.000 0.289 91 I C -0.063 176.181 176.117 0.211 0.000 1.019 91 I CA -0.216 61.221 61.300 0.228 0.000 1.351 91 I CB 0.888 39.071 38.000 0.304 0.000 1.412 91 I HN 0.113 nan 8.210 nan 0.000 0.513 92 K N 4.167 124.694 120.400 0.211 0.000 2.464 92 K HA 0.724 5.058 4.320 0.023 0.000 0.253 92 K C -1.045 175.825 176.600 0.449 0.000 0.933 92 K CA -0.715 55.747 56.287 0.292 0.000 0.801 92 K CB 2.258 34.888 32.500 0.218 0.000 1.271 92 K HN 0.566 nan 8.250 nan 0.000 0.430 93 T N 0.011 114.865 114.554 0.499 0.000 2.903 93 T HA 0.635 4.998 4.350 0.023 0.000 0.299 93 T C -0.667 174.208 174.700 0.291 0.000 1.093 93 T CA -0.616 61.786 62.100 0.504 0.000 1.002 93 T CB 2.323 71.495 68.868 0.505 0.000 1.127 93 T HN 0.571 nan 8.240 nan 0.000 0.488 94 T N 0.939 115.558 114.554 0.109 0.000 2.749 94 T HA 0.643 5.007 4.350 0.023 0.000 0.310 94 T C -2.062 172.480 174.700 -0.265 0.000 1.496 94 T CA -0.758 61.234 62.100 -0.180 0.000 1.006 94 T CB 1.028 69.496 68.868 -0.667 0.000 1.457 94 T HN 0.648 nan 8.240 nan 0.000 0.497 95 Y N -0.440 119.566 120.300 -0.489 0.000 2.633 95 Y HA 0.884 5.443 4.550 0.015 0.000 0.339 95 Y C -0.192 175.472 175.900 -0.392 0.000 1.045 95 Y CA -0.877 56.768 58.100 -0.759 0.000 1.098 95 Y CB 1.147 38.924 38.460 -1.139 0.000 1.296 95 Y HN 0.684 nan 8.280 nan 0.000 0.494 96 T N -0.890 113.564 114.554 -0.166 0.000 2.910 96 T HA 0.807 5.171 4.350 0.023 0.000 0.287 96 T C -0.442 174.329 174.700 0.119 0.000 1.050 96 T CA -0.346 61.706 62.100 -0.080 0.000 1.011 96 T CB 0.992 69.825 68.868 -0.057 0.000 1.195 96 T HN 1.147 nan 8.240 nan 0.000 0.540 104 K N 1.815 122.225 120.400 0.017 0.000 2.551 104 K HA 0.730 5.064 4.320 0.023 0.000 0.269 104 K C -2.187 174.321 176.600 -0.153 0.000 0.949 104 K CA -0.749 55.650 56.287 0.187 0.000 0.849 104 K CB 2.133 34.800 32.500 0.277 0.000 1.411 104 K HN 0.512 nan 8.250 nan 0.000 0.432 105 F N 0.312 120.367 119.950 0.175 0.000 2.613 105 F HA 0.538 5.074 4.527 0.015 0.000 0.342 105 F C 0.072 175.941 175.800 0.116 0.000 1.066 105 F CA -0.605 57.471 58.000 0.127 0.000 1.002 105 F CB 2.379 41.470 39.000 0.152 0.000 1.319 105 F HN 0.653 nan 8.300 nan 0.000 0.495 106 T N -0.328 114.409 114.554 0.306 0.000 2.823 106 T HA 0.621 4.985 4.350 0.023 0.000 0.279 106 T C -0.279 174.542 174.700 0.202 0.000 0.998 106 T CA -0.636 61.575 62.100 0.184 0.000 0.994 106 T CB 1.182 70.126 68.868 0.127 0.000 0.960 106 T HN 0.552 nan 8.240 nan 0.000 0.448 107 L N 1.712 123.006 121.223 0.120 0.000 3.122 107 L HA 0.558 4.912 4.340 0.023 0.000 0.274 107 L C 1.097 178.016 176.870 0.082 0.000 1.222 107 L CA -0.422 54.489 54.840 0.119 0.000 1.028 107 L CB -0.154 41.967 42.059 0.103 0.000 1.386 107 L HN 1.227 nan 8.230 nan 0.000 0.578 108 G N -0.424 108.404 108.800 0.046 0.000 2.497 108 G HA2 0.043 4.017 3.960 0.023 0.000 0.686 108 G HA3 0.043 4.017 3.960 0.023 0.000 0.686 108 G C -0.226 174.596 174.900 -0.130 0.000 1.288 108 G CA -0.657 44.452 45.100 0.015 0.000 0.899 108 G HN 0.219 nan 8.290 nan 0.000 0.608 109 G N -1.196 107.479 108.800 -0.208 0.000 2.503 109 G HA2 0.608 4.582 3.960 0.023 0.000 0.257 109 G HA3 0.608 4.582 3.960 0.023 0.000 0.257 109 G C 0.477 175.117 174.900 -0.433 0.000 1.214 109 G CA 0.551 45.435 45.100 -0.360 0.000 0.839 109 G HN 1.765 nan 8.290 nan 0.000 0.559 110 Y N -1.648 118.462 120.300 -0.317 0.000 2.531 110 Y HA 0.292 4.859 4.550 0.027 0.000 0.249 110 Y C 1.658 177.421 175.900 -0.228 0.000 1.168 110 Y CA 0.152 58.080 58.100 -0.287 0.000 1.226 110 Y CB -0.159 38.248 38.460 -0.089 0.000 1.177 110 Y HN 0.445 nan 8.280 nan 0.000 0.527 111 T N -3.391 110.985 114.554 -0.295 0.000 3.040 111 T HA 0.234 4.598 4.350 0.023 0.000 0.266 111 T C 1.106 175.655 174.700 -0.252 0.000 1.005 111 T CA 0.369 62.351 62.100 -0.197 0.000 0.906 111 T CB -0.335 68.418 68.868 -0.191 0.000 1.082 111 T HN 0.345 nan 8.240 nan 0.000 0.531 112 S N 2.309 117.769 115.700 -0.400 0.000 3.145 112 S HA 0.247 4.731 4.470 0.023 0.000 0.174 112 S C 1.504 175.850 174.600 -0.424 0.000 0.981 112 S CA 0.126 58.106 58.200 -0.367 0.000 1.620 112 S CB -1.136 61.871 63.200 -0.320 0.000 0.569 112 S HN 0.364 nan 8.310 nan 0.000 0.523 113 F N 2.316 122.134 119.950 -0.220 0.000 2.307 113 F HA 0.084 4.620 4.527 0.016 0.000 0.301 113 F C 2.090 177.532 175.800 -0.598 0.000 1.076 113 F CA 0.679 58.515 58.000 -0.273 0.000 1.383 113 F CB -1.091 37.822 39.000 -0.145 0.000 1.055 113 F HN 0.427 nan 8.300 nan 0.000 0.526 114 I N -0.983 119.016 120.570 -0.952 0.000 2.761 114 I HA 0.058 4.242 4.170 0.023 0.000 0.261 114 I C 2.016 177.834 176.117 -0.499 0.000 1.198 114 I CA 0.884 61.656 61.300 -0.879 0.000 1.482 114 I CB -0.298 37.292 38.000 -0.682 0.000 1.100 114 I HN 0.078 nan 8.210 nan 0.000 0.445 115 R N 0.753 121.043 120.500 -0.350 0.000 2.279 115 R HA 0.228 4.582 4.340 0.023 0.000 0.195 115 R C 0.138 176.360 176.300 -0.130 0.000 0.905 115 R CA 0.013 56.002 56.100 -0.185 0.000 1.044 115 R CB 0.128 30.354 30.300 -0.124 0.000 1.056 115 R HN 0.289 nan 8.270 nan 0.000 0.535 116 N N 0.849 119.463 118.700 -0.142 0.000 2.549 116 N HA 0.019 4.773 4.740 0.023 0.000 0.281 116 N C -0.210 175.296 175.510 -0.007 0.000 1.084 116 N CA -0.149 52.868 53.050 -0.055 0.000 0.862 116 N CB 1.216 39.680 38.487 -0.039 0.000 1.333 116 N HN -0.166 nan 8.380 nan 0.000 0.523 117 N N 1.797 120.524 118.700 0.045 0.000 2.242 117 N HA -0.206 4.548 4.740 0.023 0.000 0.193 117 N C 0.729 176.352 175.510 0.188 0.000 1.000 117 N CA 2.496 55.636 53.050 0.150 0.000 0.885 117 N CB 0.225 38.807 38.487 0.157 0.000 0.988 117 N HN 0.699 nan 8.380 nan 0.000 0.444 118 T N -6.172 108.455 114.554 0.123 0.000 3.275 118 T HA 0.399 4.763 4.350 0.023 0.000 0.298 118 T C 0.192 174.933 174.700 0.067 0.000 0.988 118 T CA -0.208 61.960 62.100 0.113 0.000 0.936 118 T CB -0.108 68.818 68.868 0.096 0.000 1.159 118 T HN 0.251 nan 8.240 nan 0.000 0.519 119 K N 1.339 121.778 120.400 0.065 0.000 2.276 119 K HA 0.547 4.881 4.320 0.023 0.000 0.285 119 K C 0.451 177.072 176.600 0.035 0.000 1.062 119 K CA -0.305 56.002 56.287 0.034 0.000 0.918 119 K CB -0.882 31.622 32.500 0.006 0.000 1.055 119 K HN 0.437 nan 8.250 nan 0.000 0.477 120 N N -0.409 118.243 118.700 -0.081 0.000 2.740 120 N HA -0.178 4.576 4.740 0.023 0.000 0.248 120 N C -0.549 174.755 175.510 -0.343 0.000 1.062 120 N CA 1.086 53.999 53.050 -0.228 0.000 0.704 120 N CB -1.472 37.064 38.487 0.081 0.000 0.968 120 N HN 0.814 nan 8.380 nan 0.000 0.547 121 I N -1.321 118.961 120.570 -0.479 0.000 2.686 121 I HA 0.295 4.479 4.170 0.023 0.000 0.295 121 I C 1.098 177.076 176.117 -0.232 0.000 1.114 121 I CA -0.981 60.188 61.300 -0.220 0.000 1.038 121 I CB 1.518 39.531 38.000 0.021 0.000 1.238 121 I HN -0.162 nan 8.210 nan 0.000 0.420 122 V N 6.438 126.316 119.914 -0.059 0.000 2.287 122 V HA -0.188 3.946 4.120 0.023 0.000 0.248 122 V C 0.072 176.052 176.094 -0.190 0.000 1.053 122 V CA 1.654 63.929 62.300 -0.042 0.000 1.027 122 V CB -0.753 31.041 31.823 -0.048 0.000 0.646 122 V HN 0.594 nan 8.190 nan 0.000 0.447 123 Y N -1.614 118.821 120.300 0.225 0.000 2.524 123 Y HA 0.516 5.081 4.550 0.025 0.000 0.344 123 Y C -2.387 173.677 175.900 0.274 0.000 1.012 123 Y CA -3.360 54.846 58.100 0.177 0.000 1.068 123 Y CB 0.890 39.361 38.460 0.018 0.000 1.249 123 Y HN -0.037 nan 8.280 nan 0.000 0.468 124 P HA -0.083 nan 4.420 nan 0.000 0.262 124 P C 0.650 178.208 177.300 0.430 0.000 1.182 124 P CA 0.540 63.828 63.100 0.314 0.000 0.761 124 P CB 0.238 32.066 31.700 0.212 0.000 0.795 125 F N 4.449 124.577 119.950 0.297 0.000 2.225 125 F HA -0.285 4.254 4.527 0.021 0.000 0.302 125 F C 1.488 177.505 175.800 0.362 0.000 1.068 125 F CA 2.182 60.392 58.000 0.352 0.000 1.327 125 F CB -0.232 38.937 39.000 0.281 0.000 1.043 125 F HN 0.334 nan 8.300 nan 0.000 0.506 126 D N -0.882 119.711 120.400 0.321 0.000 2.363 126 D HA -0.151 4.502 4.640 0.023 0.000 0.220 126 D C 1.497 177.825 176.300 0.047 0.000 0.994 126 D CA 0.744 54.842 54.000 0.163 0.000 0.890 126 D CB -0.886 40.016 40.800 0.169 0.000 0.906 126 D HN 0.476 nan 8.370 nan 0.000 0.530 127 Q N -1.040 118.776 119.800 0.027 0.000 2.392 127 Q HA 0.057 4.411 4.340 0.023 0.000 0.203 127 Q C -0.390 175.403 176.000 -0.345 0.000 0.917 127 Q CA 0.160 55.854 55.803 -0.182 0.000 0.939 127 Q CB 0.214 28.776 28.738 -0.294 0.000 1.063 127 Q HN 0.393 nan 8.270 nan 0.000 0.516 128 Y N 0.371 120.546 120.300 -0.207 0.000 2.330 128 Y HA 0.130 4.696 4.550 0.026 0.000 0.336 128 Y C 0.972 176.686 175.900 -0.309 0.000 1.036 128 Y CA -0.869 57.038 58.100 -0.321 0.000 1.125 128 Y CB 0.755 38.928 38.460 -0.479 0.000 1.194 128 Y HN 0.023 nan 8.280 nan 0.000 0.469 129 I N -0.300 120.182 120.570 -0.147 0.000 3.968 129 I HA 0.642 4.826 4.170 0.023 0.000 0.328 129 I C 0.475 176.548 176.117 -0.073 0.000 1.290 129 I CA -0.038 61.214 61.300 -0.081 0.000 1.163 129 I CB 0.141 38.110 38.000 -0.051 0.000 1.024 129 I HN 0.356 nan 8.210 nan 0.000 0.413 130 A N 0.186 122.862 122.820 -0.240 0.000 2.566 130 A HA 0.705 5.039 4.320 0.023 0.000 0.297 130 A C -1.440 175.842 177.584 -0.503 0.000 1.059 130 A CA -0.454 51.455 52.037 -0.212 0.000 0.691 130 A CB 0.824 19.701 19.000 -0.206 0.000 1.282 130 A HN 0.290 nan 8.150 nan 0.000 0.401 131 H N 1.494 120.608 119.070 0.074 0.000 2.953 131 H HA 0.281 4.850 4.556 0.022 0.000 0.290 131 H C -1.468 174.041 175.328 0.302 0.000 1.113 131 H CA -0.262 55.866 56.048 0.134 0.000 1.454 131 H CB 0.654 30.561 29.762 0.242 0.000 1.525 131 H HN 0.664 nan 8.280 nan 0.000 0.505 132 W N 2.964 124.343 121.300 0.132 0.000 2.449 132 W HA 0.368 5.040 4.660 0.020 0.000 0.331 132 W C 0.053 176.624 176.519 0.087 0.000 1.119 132 W CA -0.825 56.564 57.345 0.074 0.000 1.240 132 W CB 0.848 30.318 29.460 0.016 0.000 1.251 132 W HN 0.314 nan 8.180 nan 0.000 0.576 133 I N 4.105 124.842 120.570 0.279 0.000 2.406 133 I HA 0.332 4.516 4.170 0.023 0.000 0.290 133 I C -0.239 175.889 176.117 0.018 0.000 0.999 133 I CA -1.528 59.857 61.300 0.143 0.000 1.124 133 I CB 1.212 39.266 38.000 0.090 0.000 1.289 133 I HN 0.207 nan 8.210 nan 0.000 0.441 134 I N 5.440 125.984 120.570 -0.045 0.000 2.330 134 I HA 0.368 4.552 4.170 0.023 0.000 0.286 134 I C 0.617 176.465 176.117 -0.448 0.000 1.025 134 I CA -0.301 60.861 61.300 -0.230 0.000 1.197 134 I CB 1.557 39.529 38.000 -0.047 0.000 1.358 134 I HN 0.622 nan 8.210 nan 0.000 0.467 135 G N 5.804 113.931 108.800 -1.121 0.000 2.335 135 G HA2 0.530 4.504 3.960 0.023 0.000 0.316 135 G HA3 0.530 4.504 3.960 0.023 0.000 0.316 135 G C -1.349 173.023 174.900 -0.880 0.000 1.129 135 G CA -0.215 44.179 45.100 -1.176 0.000 0.899 135 G HN 0.365 nan 8.290 nan 0.000 0.448 136 Y N 0.974 121.130 120.300 -0.239 0.000 2.360 136 Y HA 0.513 5.081 4.550 0.029 0.000 0.337 136 Y C 0.140 176.045 175.900 0.009 0.000 1.039 136 Y CA -0.616 57.325 58.100 -0.264 0.000 1.109 136 Y CB 2.651 40.760 38.460 -0.585 0.000 1.201 136 Y HN 0.357 nan 8.280 nan 0.000 0.458 137 V N 4.157 124.125 119.914 0.090 0.000 2.483 137 V HA 0.393 4.527 4.120 0.023 0.000 0.297 137 V C -1.145 174.997 176.094 0.079 0.000 1.027 137 V CA -1.200 61.143 62.300 0.071 0.000 0.855 137 V CB 0.756 32.586 31.823 0.012 0.000 0.995 137 V HN 0.638 nan 8.190 nan 0.000 0.424 138 Y N 1.049 121.400 120.300 0.085 0.000 2.468 138 Y HA 0.848 5.407 4.550 0.015 0.000 0.342 138 Y C 0.030 176.006 175.900 0.127 0.000 1.021 138 Y CA -1.016 57.126 58.100 0.071 0.000 1.079 138 Y CB 1.517 40.072 38.460 0.157 0.000 1.226 138 Y HN 0.464 nan 8.280 nan 0.000 0.460 139 T N 2.934 117.612 114.554 0.208 0.000 2.771 139 T HA 0.598 4.962 4.350 0.023 0.000 0.291 139 T C 0.422 175.288 174.700 0.276 0.000 0.954 139 T CA -0.488 61.703 62.100 0.151 0.000 1.045 139 T CB 0.464 69.402 68.868 0.116 0.000 0.917 139 T HN 0.987 nan 8.240 nan 0.000 0.484 140 R N 2.690 123.307 120.500 0.196 0.000 2.489 140 R HA 0.509 4.862 4.340 0.023 0.000 0.287 140 R C 0.793 177.173 176.300 0.133 0.000 1.053 140 R CA -0.535 55.674 56.100 0.183 0.000 1.036 140 R CB -0.938 29.375 30.300 0.023 0.000 0.966 140 R HN 0.770 nan 8.270 nan 0.000 0.432 148 L N 2.224 123.471 121.223 0.040 0.000 2.700 148 L HA 0.407 4.761 4.340 0.023 0.000 0.234 148 L C 1.113 177.987 176.870 0.007 0.000 1.156 148 L CA 0.522 55.378 54.840 0.028 0.000 0.946 148 L CB -0.795 41.271 42.059 0.011 0.000 1.216 148 L HN 0.833 nan 8.230 nan 0.000 0.493 149 K N 0.073 120.456 120.400 -0.027 0.000 2.211 149 K HA 0.716 5.050 4.320 0.023 0.000 0.237 149 K C 0.284 176.757 176.600 -0.211 0.000 1.002 149 K CA -0.313 55.883 56.287 -0.152 0.000 0.885 149 K CB 0.687 33.022 32.500 -0.275 0.000 1.136 149 K HN 0.226 nan 8.250 nan 0.000 0.448 150 T N -1.652 112.706 114.554 -0.327 0.000 2.945 150 T HA 0.758 5.122 4.350 0.023 0.000 0.286 150 T C -0.532 173.836 174.700 -0.553 0.000 1.025 150 T CA -0.479 61.411 62.100 -0.350 0.000 1.039 150 T CB 0.484 69.113 68.868 -0.397 0.000 1.068 150 T HN 0.451 nan 8.240 nan 0.000 0.497 151 Y N -0.902 119.283 120.300 -0.190 0.000 2.662 151 Y HA 0.661 5.224 4.550 0.022 0.000 0.335 151 Y C 0.898 176.718 175.900 -0.134 0.000 1.066 151 Y CA -0.875 57.147 58.100 -0.129 0.000 1.116 151 Y CB 1.091 39.493 38.460 -0.097 0.000 1.308 151 Y HN 1.052 nan 8.280 nan 0.000 0.502 152 N N -0.114 118.636 118.700 0.083 0.000 2.335 152 N HA 0.620 5.374 4.740 0.023 0.000 0.304 152 N C -0.867 174.664 175.510 0.035 0.000 1.135 152 N CA -0.972 52.090 53.050 0.020 0.000 0.817 152 N CB 0.987 39.472 38.487 -0.004 0.000 1.294 152 N HN 0.608 nan 8.380 nan 0.000 0.497 153 I N 1.272 121.850 120.570 0.013 0.000 2.705 153 I HA 0.285 4.469 4.170 0.023 0.000 0.291 153 I C 1.388 177.511 176.117 0.011 0.000 1.146 153 I CA 1.328 62.635 61.300 0.010 0.000 1.383 153 I CB -1.224 36.780 38.000 0.007 0.000 1.454 153 I HN 0.993 nan 8.210 nan 0.000 0.581 154 N N 3.908 122.616 118.700 0.012 0.000 2.478 154 N HA -0.109 4.645 4.740 0.023 0.000 0.222 154 N C 0.687 176.207 175.510 0.018 0.000 1.649 154 N CA 0.040 53.097 53.050 0.011 0.000 3.258 154 N CB -0.873 37.620 38.487 0.010 0.000 1.510 154 N HN 0.646 nan 8.380 nan 0.000 1.126 155 E N 0.101 120.322 120.200 0.035 0.000 2.548 155 E HA 0.406 4.770 4.350 0.023 0.000 0.206 155 E C 1.307 177.896 176.600 -0.019 0.000 1.005 155 E CA -0.326 56.111 56.400 0.062 0.000 0.951 155 E CB 0.273 30.090 29.700 0.195 0.000 1.035 155 E HN 0.625 nan 8.360 nan 0.000 0.470 156 L N 1.088 122.286 121.223 -0.042 0.000 2.089 156 L HA -0.245 4.109 4.340 0.023 0.000 0.213 156 L C 1.803 178.603 176.870 -0.116 0.000 1.079 156 L CA 1.135 55.920 54.840 -0.093 0.000 0.758 156 L CB -0.215 41.814 42.059 -0.051 0.000 0.891 156 L HN 0.263 nan 8.230 nan 0.000 0.433 157 N N -0.497 118.160 118.700 -0.072 0.000 2.461 157 N HA -0.070 4.684 4.740 0.023 0.000 0.188 157 N C 1.461 176.924 175.510 -0.078 0.000 1.134 157 N CA 0.978 53.986 53.050 -0.069 0.000 0.878 157 N CB 0.447 38.912 38.487 -0.036 0.000 0.972 157 N HN 0.499 nan 8.380 nan 0.000 0.456 158 E N 0.485 120.626 120.200 -0.098 0.000 2.413 158 E HA 0.143 4.507 4.350 0.023 0.000 0.203 158 E C 0.818 177.306 176.600 -0.187 0.000 0.957 158 E CA -0.121 56.239 56.400 -0.068 0.000 0.950 158 E CB 0.029 29.756 29.700 0.046 0.000 0.957 158 E HN 0.225 nan 8.360 nan 0.000 0.497 159 I N 3.204 123.507 120.570 -0.445 0.000 2.598 159 I HA 0.146 4.330 4.170 0.023 0.000 0.284 159 I C -2.065 173.849 176.117 -0.338 0.000 1.140 159 I CA -1.586 59.297 61.300 -0.696 0.000 1.420 159 I CB 1.080 38.590 38.000 -0.817 0.000 1.387 159 I HN 0.156 nan 8.210 nan 0.000 0.553 160 P HA 0.210 nan 4.420 nan 0.000 0.282 160 P C -0.957 176.213 177.300 -0.217 0.000 1.262 160 P CA -0.611 62.387 63.100 -0.169 0.000 0.773 160 P CB 0.895 32.538 31.700 -0.094 0.000 0.879 161 K N 4.744 124.987 120.400 -0.262 0.000 2.295 161 K HA 0.162 4.496 4.320 0.023 0.000 0.270 161 K C -1.221 175.150 176.600 -0.381 0.000 1.011 161 K CA -1.177 54.855 56.287 -0.426 0.000 0.953 161 K CB -0.058 32.099 32.500 -0.572 0.000 0.956 161 K HN 0.382 nan 8.250 nan 0.000 0.477 162 P HA 0.020 nan 4.420 nan 0.000 0.257 162 P C -1.284 175.953 177.300 -0.104 0.000 1.325 162 P CA 0.177 63.137 63.100 -0.233 0.000 0.850 162 P CB 0.130 31.705 31.700 -0.207 0.000 1.324 163 Y N -4.677 115.608 120.300 -0.026 0.000 2.504 163 Y HA 0.670 5.231 4.550 0.018 0.000 0.344 163 Y C 1.051 176.989 175.900 0.063 0.000 1.023 163 Y CA -1.756 56.383 58.100 0.067 0.000 1.020 163 Y CB 0.127 38.644 38.460 0.094 0.000 1.282 163 Y HN -0.360 nan 8.280 nan 0.000 0.454 164 K N 1.596 122.193 120.400 0.328 0.000 2.366 164 K HA 0.577 4.911 4.320 0.023 0.000 0.198 164 K C 0.663 177.410 176.600 0.246 0.000 1.044 164 K CA 1.007 57.422 56.287 0.212 0.000 0.973 164 K CB -0.625 31.957 32.500 0.137 0.000 0.767 164 K HN 1.651 nan 8.250 nan 0.000 0.475 165 G N -2.085 106.908 108.800 0.322 0.000 2.322 165 G HA2 0.453 4.427 3.960 0.023 0.000 0.295 165 G HA3 0.453 4.427 3.960 0.023 0.000 0.295 165 G C -1.905 172.972 174.900 -0.039 0.000 1.369 165 G CA 0.137 45.326 45.100 0.148 0.000 0.821 165 G HN 0.571 nan 8.290 nan 0.000 0.536 166 V N -0.137 119.697 119.914 -0.133 0.000 2.969 166 V HA 0.672 4.806 4.120 0.023 0.000 0.304 166 V C -0.720 175.260 176.094 -0.190 0.000 1.192 166 V CA -1.071 61.109 62.300 -0.200 0.000 0.962 166 V CB 2.129 33.730 31.823 -0.369 0.000 1.045 166 V HN 0.832 nan 8.190 nan 0.000 0.428 167 K N 1.835 122.101 120.400 -0.224 0.000 2.422 167 K HA 0.861 5.195 4.320 0.023 0.000 0.251 167 K C -1.488 174.957 176.600 -0.258 0.000 0.933 167 K CA -0.733 55.372 56.287 -0.303 0.000 0.798 167 K CB 3.005 35.119 32.500 -0.644 0.000 1.238 167 K HN 0.463 nan 8.250 nan 0.000 0.428 168 V N 3.433 123.216 119.914 -0.219 0.000 3.102 168 V HA 0.824 4.958 4.120 0.023 0.000 0.312 168 V C -1.955 174.085 176.094 -0.090 0.000 1.135 168 V CA -0.596 61.437 62.300 -0.444 0.000 1.022 168 V CB 1.702 33.043 31.823 -0.803 0.000 1.056 168 V HN 0.736 nan 8.190 nan 0.000 0.436 169 F N 2.968 122.786 119.950 -0.220 0.000 2.703 169 F HA 0.732 5.275 4.527 0.027 0.000 0.308 169 F C -1.790 173.874 175.800 -0.226 0.000 1.126 169 F CA -1.189 56.708 58.000 -0.172 0.000 0.959 169 F CB 1.315 40.224 39.000 -0.153 0.000 1.297 169 F HN 0.596 nan 8.300 nan 0.000 0.441 170 L N 2.656 123.917 121.223 0.063 0.000 2.334 170 L HA 0.839 5.193 4.340 0.023 0.000 0.276 170 L C -1.117 175.748 176.870 -0.008 0.000 1.014 170 L CA -0.424 54.391 54.840 -0.043 0.000 0.815 170 L CB 1.781 43.718 42.059 -0.203 0.000 1.268 170 L HN 0.939 nan 8.230 nan 0.000 0.428 171 Q N 1.871 121.667 119.800 -0.006 0.000 2.527 171 Q HA 0.310 4.664 4.340 0.023 0.000 0.280 171 Q C -1.870 174.096 176.000 -0.056 0.000 0.977 171 Q CA -0.593 55.148 55.803 -0.104 0.000 0.837 171 Q CB 1.769 30.458 28.738 -0.082 0.000 1.454 171 Q HN 0.690 nan 8.270 nan 0.000 0.387 172 D N 1.844 122.166 120.400 -0.130 0.000 2.414 172 D HA 0.094 4.748 4.640 0.023 0.000 0.242 172 D C 0.564 176.827 176.300 -0.062 0.000 1.129 172 D CA 0.008 54.019 54.000 0.018 0.000 0.885 172 D CB 0.899 41.640 40.800 -0.100 0.000 1.198 172 D HN 0.477 nan 8.370 nan 0.000 0.437 173 K N 2.430 122.877 120.400 0.080 0.000 2.057 173 K HA -0.133 4.200 4.320 0.023 0.000 0.207 173 K C 1.873 178.297 176.600 -0.294 0.000 1.049 173 K CA 1.080 57.354 56.287 -0.021 0.000 0.931 173 K CB -0.074 32.487 32.500 0.101 0.000 0.714 173 K HN 0.801 nan 8.250 nan 0.000 0.440 174 W N 0.609 121.607 121.300 -0.504 0.000 2.363 174 W HA -0.144 4.529 4.660 0.022 0.000 0.296 174 W C 1.290 177.637 176.519 -0.288 0.000 1.212 174 W CA 0.495 57.350 57.345 -0.817 0.000 1.260 174 W CB -0.867 28.280 29.460 -0.521 0.000 1.131 174 W HN -0.170 nan 8.180 nan 0.000 0.530 175 V N 3.407 122.752 119.914 -0.948 0.000 2.407 175 V HA -0.314 3.820 4.120 0.023 0.000 0.248 175 V C 2.472 178.337 176.094 -0.381 0.000 1.055 175 V CA 2.570 64.299 62.300 -0.952 0.000 1.049 175 V CB -0.754 30.469 31.823 -1.001 0.000 0.662 175 V HN 0.408 nan 8.190 nan 0.000 0.455 176 I N -1.622 118.794 120.570 -0.257 0.000 3.883 176 I HA 0.460 4.644 4.170 0.023 0.000 0.326 176 I C 1.091 177.218 176.117 0.018 0.000 1.283 176 I CA -0.077 61.141 61.300 -0.136 0.000 1.161 176 I CB -0.265 37.715 38.000 -0.033 0.000 1.012 176 I HN 0.076 nan 8.210 nan 0.000 0.421 177 A N 1.792 124.667 122.820 0.092 0.000 2.445 177 A HA 0.599 4.933 4.320 0.023 0.000 0.242 177 A C 0.675 178.503 177.584 0.406 0.000 1.075 177 A CA 0.402 52.618 52.037 0.297 0.000 0.777 177 A CB -0.102 19.153 19.000 0.425 0.000 1.013 177 A HN 0.498 nan 8.150 nan 0.000 0.493 178 G N -0.297 108.729 108.800 0.377 0.000 2.671 178 G HA2 0.479 4.453 3.960 0.023 0.000 0.275 178 G HA3 0.479 4.453 3.960 0.023 0.000 0.275 178 G C -0.000 175.105 174.900 0.343 0.000 1.368 178 G CA 0.341 45.568 45.100 0.211 0.000 1.044 178 G HN 0.713 nan 8.290 nan 0.000 0.543 179 D N -1.736 118.715 120.400 0.085 0.000 2.441 179 D HA 0.102 4.756 4.640 0.023 0.000 0.210 179 D C 0.588 177.003 176.300 0.192 0.000 1.102 179 D CA -0.045 53.921 54.000 -0.056 0.000 0.840 179 D CB 0.125 40.710 40.800 -0.359 0.000 0.990 179 D HN 0.182 nan 8.370 nan 0.000 0.505 180 L N 1.116 122.511 121.223 0.287 0.000 2.317 180 L HA 0.652 5.006 4.340 0.023 0.000 0.281 180 L C 0.452 177.553 176.870 0.384 0.000 1.024 180 L CA -1.432 53.590 54.840 0.303 0.000 0.810 180 L CB 1.757 43.933 42.059 0.195 0.000 1.240 180 L HN -0.073 nan 8.230 nan 0.000 0.427 181 A N 1.909 124.966 122.820 0.395 0.000 2.531 181 A HA 0.304 4.638 4.320 0.023 0.000 0.236 181 A C 1.208 178.923 177.584 0.218 0.000 1.062 181 A CA 0.510 52.756 52.037 0.347 0.000 0.760 181 A CB 0.349 19.636 19.000 0.478 0.000 0.995 181 A HN 0.993 nan 8.150 nan 0.000 0.501 182 G N 0.518 109.402 108.800 0.140 0.000 2.453 182 G HA2 0.296 4.270 3.960 0.023 0.000 0.215 182 G HA3 0.296 4.270 3.960 0.023 0.000 0.215 182 G C 0.649 175.605 174.900 0.094 0.000 1.147 182 G CA 1.098 46.259 45.100 0.101 0.000 0.802 182 G HN 1.572 nan 8.290 nan 0.000 0.535 183 S N -1.850 113.913 115.700 0.105 0.000 2.564 183 S HA 0.652 5.136 4.470 0.023 0.000 0.274 183 S C 0.779 175.440 174.600 0.102 0.000 1.124 183 S CA 0.129 58.377 58.200 0.080 0.000 0.869 183 S CB 1.654 64.879 63.200 0.043 0.000 1.105 183 S HN 0.269 nan 8.310 nan 0.000 0.472 184 G N 2.125 110.974 108.800 0.082 0.000 2.607 184 G HA2 -0.057 3.916 3.960 0.023 0.000 0.215 184 G HA3 -0.057 3.916 3.960 0.023 0.000 0.215 184 G C 1.115 176.046 174.900 0.051 0.000 1.275 184 G CA 0.731 45.883 45.100 0.086 0.000 0.842 184 G HN 0.841 nan 8.290 nan 0.000 0.555 185 N N 0.969 119.684 118.700 0.026 0.000 2.459 185 N HA -0.067 4.687 4.740 0.023 0.000 0.181 185 N C 1.587 177.082 175.510 -0.025 0.000 1.046 185 N CA 1.849 54.901 53.050 0.003 0.000 0.904 185 N CB -0.830 37.660 38.487 0.005 0.000 0.964 185 N HN 0.390 nan 8.380 nan 0.000 0.444 186 T N -3.696 110.840 114.554 -0.030 0.000 3.134 186 T HA 0.071 4.435 4.350 0.023 0.000 0.260 186 T C 0.242 174.860 174.700 -0.135 0.000 1.027 186 T CA 0.083 62.147 62.100 -0.061 0.000 0.913 186 T CB -1.265 67.587 68.868 -0.027 0.000 1.046 186 T HN 0.336 nan 8.240 nan 0.000 0.553 187 T N 1.095 115.549 114.554 -0.166 0.000 2.910 187 T HA -0.243 4.121 4.350 0.023 0.000 0.459 187 T C -0.234 174.150 174.700 -0.526 0.000 0.777 187 T CA 0.334 62.194 62.100 -0.401 0.000 2.387 187 T CB -2.199 66.251 68.868 -0.698 0.000 1.610 187 T HN 0.675 nan 8.240 nan 0.000 0.515 188 N N 0.991 119.591 118.700 -0.166 0.000 2.430 188 N HA 0.536 5.290 4.740 0.023 0.000 0.298 188 N C 0.235 175.732 175.510 -0.022 0.000 1.130 188 N CA -0.964 52.023 53.050 -0.106 0.000 0.894 188 N CB 1.269 39.739 38.487 -0.029 0.000 1.209 188 N HN 0.465 nan 8.380 nan 0.000 0.503 189 I N 0.959 121.403 120.570 -0.209 0.000 2.474 189 I HA 0.166 4.350 4.170 0.023 0.000 0.287 189 I C 1.223 177.211 176.117 -0.215 0.000 1.048 189 I CA -0.215 60.723 61.300 -0.602 0.000 1.383 189 I CB 0.949 38.443 38.000 -0.845 0.000 1.412 189 I HN 0.421 nan 8.210 nan 0.000 0.531 190 G N 3.786 112.529 108.800 -0.095 0.000 2.425 190 G HA2 0.493 4.467 3.960 0.023 0.000 0.302 190 G HA3 0.493 4.467 3.960 0.023 0.000 0.302 190 G C -0.217 174.777 174.900 0.156 0.000 1.159 190 G CA -0.412 44.744 45.100 0.094 0.000 0.865 190 G HN 0.668 nan 8.290 nan 0.000 0.515 191 S N 0.416 116.256 115.700 0.234 0.000 2.738 191 S HA 0.629 5.113 4.470 0.023 0.000 0.284 191 S C 0.718 175.457 174.600 0.233 0.000 1.146 191 S CA -0.749 57.617 58.200 0.278 0.000 0.997 191 S CB 0.720 64.200 63.200 0.466 0.000 1.081 191 S HN 0.998 nan 8.310 nan 0.000 0.553 192 I N -0.900 119.742 120.570 0.121 0.000 2.993 192 I HA 0.284 4.468 4.170 0.023 0.000 0.286 192 I C 0.066 176.259 176.117 0.126 0.000 1.215 192 I CA -0.229 61.068 61.300 -0.005 0.000 1.393 192 I CB 0.023 37.864 38.000 -0.265 0.000 1.371 192 I HN 0.793 nan 8.210 nan 0.000 0.602 193 H N 4.286 123.342 119.070 -0.023 0.000 2.628 193 H HA 0.751 5.321 4.556 0.022 0.000 0.250 193 H C -0.675 174.619 175.328 -0.056 0.000 1.442 193 H CA -0.244 55.821 56.048 0.028 0.000 1.282 193 H CB 0.059 29.823 29.762 0.003 0.000 1.487 193 H HN 0.847 nan 8.280 nan 0.000 0.544 194 A N 3.477 126.214 122.820 -0.139 0.000 2.437 194 A HA 0.462 4.795 4.320 0.023 0.000 0.292 194 A C -0.739 176.843 177.584 -0.004 0.000 1.173 194 A CA -0.823 51.069 52.037 -0.242 0.000 0.785 194 A CB 1.017 19.745 19.000 -0.453 0.000 1.351 194 A HN 0.694 nan 8.150 nan 0.000 0.431 195 H N -0.364 118.723 119.070 0.028 0.000 2.679 195 H HA 0.091 4.661 4.556 0.023 0.000 0.369 195 H C 0.809 176.305 175.328 0.279 0.000 1.178 195 H CA 0.844 56.964 56.048 0.120 0.000 1.419 195 H CB 0.523 30.312 29.762 0.045 0.000 1.458 195 H HN 0.798 nan 8.280 nan 0.000 0.605 196 Y N 2.809 123.295 120.300 0.310 0.000 2.139 196 Y HA -0.372 4.191 4.550 0.021 0.000 0.282 196 Y C 2.380 178.378 175.900 0.163 0.000 1.179 196 Y CA 3.082 61.319 58.100 0.227 0.000 1.161 196 Y CB -0.443 38.091 38.460 0.123 0.000 0.970 196 Y HN 0.725 nan 8.280 nan 0.000 0.511 197 K N 0.283 120.670 120.400 -0.022 0.000 2.032 197 K HA -0.213 4.121 4.320 0.023 0.000 0.209 197 K C 1.736 178.209 176.600 -0.212 0.000 1.048 197 K CA 2.056 58.241 56.287 -0.170 0.000 0.927 197 K CB -1.374 31.098 32.500 -0.047 0.000 0.712 197 K HN 0.593 nan 8.250 nan 0.000 0.441 198 D N -0.543 119.776 120.400 -0.135 0.000 2.182 198 D HA -0.088 4.566 4.640 0.023 0.000 0.201 198 D C 1.759 177.832 176.300 -0.378 0.000 0.986 198 D CA 1.167 55.022 54.000 -0.242 0.000 0.847 198 D CB -0.310 40.334 40.800 -0.260 0.000 0.942 198 D HN 0.536 nan 8.370 nan 0.000 0.467 199 F N 0.560 120.238 119.950 -0.454 0.000 2.163 199 F HA -0.110 4.432 4.527 0.026 0.000 0.297 199 F C 2.539 177.853 175.800 -0.810 0.000 1.094 199 F CA 0.419 57.996 58.000 -0.705 0.000 1.290 199 F CB -0.524 37.837 39.000 -1.064 0.000 1.017 199 F HN -0.184 nan 8.300 nan 0.000 0.483 200 V N 0.257 119.819 119.914 -0.587 0.000 2.295 200 V HA -0.267 3.867 4.120 0.023 0.000 0.246 200 V C 2.602 178.495 176.094 -0.335 0.000 1.049 200 V CA 2.419 64.418 62.300 -0.501 0.000 1.024 200 V CB -1.446 30.057 31.823 -0.533 0.000 0.648 200 V HN 0.458 nan 8.190 nan 0.000 0.447 201 E N -0.519 119.505 120.200 -0.294 0.000 2.208 201 E HA 0.158 4.522 4.350 0.023 0.000 0.193 201 E C 1.810 178.265 176.600 -0.242 0.000 0.988 201 E CA 1.334 57.599 56.400 -0.225 0.000 0.828 201 E CB -0.610 28.981 29.700 -0.182 0.000 0.763 201 E HN 1.348 nan 8.360 nan 0.000 0.478 202 G N -1.540 107.081 108.800 -0.298 0.000 2.270 202 G HA2 0.197 4.171 3.960 0.023 0.000 0.224 202 G HA3 0.197 4.171 3.960 0.023 0.000 0.224 202 G C 0.408 175.131 174.900 -0.294 0.000 1.079 202 G CA 0.839 45.744 45.100 -0.324 0.000 0.807 202 G HN 1.337 nan 8.290 nan 0.000 0.492 203 K N 0.279 120.509 120.400 -0.284 0.000 2.180 203 K HA 0.772 5.106 4.320 0.023 0.000 0.250 203 K C 1.158 177.610 176.600 -0.247 0.000 1.135 203 K CA 0.786 56.937 56.287 -0.228 0.000 1.037 203 K CB 0.555 32.937 32.500 -0.196 0.000 1.624 203 K HN 1.556 nan 8.250 nan 0.000 0.382 204 G N 0.078 108.751 108.800 -0.213 0.000 2.543 204 G HA2 0.520 4.494 3.960 0.023 0.000 0.267 204 G HA3 0.520 4.494 3.960 0.023 0.000 0.267 204 G C 0.888 175.719 174.900 -0.116 0.000 1.406 204 G CA 0.112 45.111 45.100 -0.168 0.000 1.048 204 G HN 0.941 nan 8.290 nan 0.000 0.548 205 I N -3.923 116.569 120.570 -0.130 0.000 4.456 205 I HA 0.467 4.651 4.170 0.023 0.000 0.329 205 I C -0.377 175.635 176.117 -0.174 0.000 1.313 205 I CA -0.337 60.836 61.300 -0.212 0.000 1.205 205 I CB 0.348 38.132 38.000 -0.360 0.000 1.179 205 I HN 0.010 nan 8.210 nan 0.000 0.419 206 F N 3.366 123.400 119.950 0.140 0.000 2.412 206 F HA 0.260 4.800 4.527 0.022 0.000 0.348 206 F C 1.295 177.266 175.800 0.286 0.000 1.102 206 F CA -0.156 57.967 58.000 0.204 0.000 1.196 206 F CB 0.456 39.648 39.000 0.319 0.000 1.144 206 F HN -0.059 nan 8.300 nan 0.000 0.541 207 D N 0.379 120.992 120.400 0.355 0.000 2.269 207 D HA -0.037 4.617 4.640 0.023 0.000 0.208 207 D C 0.594 176.980 176.300 0.142 0.000 0.963 207 D CA 0.977 55.121 54.000 0.240 0.000 0.864 207 D CB 0.164 41.056 40.800 0.154 0.000 0.936 207 D HN 0.461 nan 8.370 nan 0.000 0.505 208 S N -1.764 113.902 115.700 -0.057 0.000 2.672 208 S HA 0.239 4.723 4.470 0.023 0.000 0.271 208 S C 0.498 174.505 174.600 -0.988 0.000 1.171 208 S CA -0.878 56.945 58.200 -0.628 0.000 0.817 208 S CB 2.200 65.228 63.200 -0.286 0.000 1.150 208 S HN -0.083 nan 8.310 nan 0.000 0.478 209 E N 0.322 119.710 120.200 -1.353 0.000 2.216 209 E HA -0.103 4.261 4.350 0.023 0.000 0.192 209 E C 1.250 177.715 176.600 -0.224 0.000 0.988 209 E CA 1.292 57.144 56.400 -0.914 0.000 0.834 209 E CB -0.227 28.910 29.700 -0.939 0.000 0.772 209 E HN 0.741 nan 8.360 nan 0.000 0.479 210 D N 0.401 120.674 120.400 -0.211 0.000 2.144 210 D HA -0.206 4.447 4.640 0.023 0.000 0.200 210 D C 1.942 178.227 176.300 -0.025 0.000 0.978 210 D CA 1.220 55.184 54.000 -0.060 0.000 0.833 210 D CB 0.043 40.817 40.800 -0.043 0.000 0.961 210 D HN 0.237 nan 8.370 nan 0.000 0.470 211 E N -1.219 118.961 120.200 -0.034 0.000 2.072 211 E HA -0.145 4.219 4.350 0.023 0.000 0.190 211 E C 1.829 178.316 176.600 -0.189 0.000 0.982 211 E CA 0.483 56.908 56.400 0.042 0.000 0.803 211 E CB -0.246 29.562 29.700 0.180 0.000 0.755 211 E HN 0.423 nan 8.360 nan 0.000 0.453 212 F N 1.485 121.111 119.950 -0.540 0.000 2.095 212 F HA -0.211 4.328 4.527 0.020 0.000 0.298 212 F C 1.834 177.435 175.800 -0.331 0.000 1.104 212 F CA 1.436 58.852 58.000 -0.974 0.000 1.232 212 F CB -0.421 38.247 39.000 -0.554 0.000 0.987 212 F HN -0.016 nan 8.300 nan 0.000 0.475 213 L N 0.216 121.199 121.223 -0.400 0.000 2.017 213 L HA -0.221 4.133 4.340 0.023 0.000 0.208 213 L C 2.322 179.062 176.870 -0.217 0.000 1.073 213 L CA 1.928 56.552 54.840 -0.361 0.000 0.745 213 L CB -0.871 41.160 42.059 -0.047 0.000 0.894 213 L HN 0.201 nan 8.230 nan 0.000 0.432 214 D N -0.985 119.358 120.400 -0.095 0.000 2.104 214 D HA -0.293 4.360 4.640 0.023 0.000 0.194 214 D C 2.066 178.344 176.300 -0.037 0.000 0.994 214 D CA 1.356 55.371 54.000 0.025 0.000 0.830 214 D CB -0.137 40.769 40.800 0.177 0.000 0.959 214 D HN 0.283 nan 8.370 nan 0.000 0.452 215 Y N -0.504 119.536 120.300 -0.432 0.000 2.097 215 Y HA -0.200 4.363 4.550 0.022 0.000 0.282 215 Y C 1.790 177.368 175.900 -0.537 0.000 1.152 215 Y CA 1.947 59.598 58.100 -0.749 0.000 1.136 215 Y CB -0.634 37.194 38.460 -1.055 0.000 0.975 215 Y HN 0.119 nan 8.280 nan 0.000 0.498 216 W N 0.064 121.264 121.300 -0.166 0.000 2.678 216 W HA 0.040 4.719 4.660 0.032 0.000 0.256 216 W C 2.211 178.600 176.519 -0.217 0.000 1.280 216 W CA 0.631 57.821 57.345 -0.259 0.000 1.345 216 W CB -0.053 29.154 29.460 -0.423 0.000 1.118 216 W HN -0.125 nan 8.180 nan 0.000 0.629 217 R N 0.058 120.538 120.500 -0.033 0.000 2.275 217 R HA 0.021 4.375 4.340 0.023 0.000 0.199 217 R C 0.925 177.221 176.300 -0.006 0.000 0.989 217 R CA 0.728 56.815 56.100 -0.022 0.000 1.016 217 R CB -0.177 30.101 30.300 -0.037 0.000 0.918 217 R HN 0.175 nan 8.270 nan 0.000 0.473 218 N N -0.669 118.005 118.700 -0.044 0.000 2.197 218 N HA -0.028 4.726 4.740 0.023 0.000 0.228 218 N C -0.960 174.368 175.510 -0.303 0.000 1.212 218 N CA -0.120 52.875 53.050 -0.090 0.000 0.883 218 N CB 0.728 39.211 38.487 -0.006 0.000 1.107 218 N HN 0.093 nan 8.380 nan 0.000 0.519 219 Y N 2.646 122.654 120.300 -0.486 0.000 2.377 219 Y HA 0.050 4.614 4.550 0.024 0.000 0.330 219 Y C 0.501 176.109 175.900 -0.487 0.000 1.108 219 Y CA 0.067 57.716 58.100 -0.752 0.000 1.308 219 Y CB 0.559 38.504 38.460 -0.858 0.000 1.216 219 Y HN -0.102 nan 8.280 nan 0.000 0.518 220 E N 5.373 125.071 120.200 -0.836 0.000 2.343 220 E HA 0.120 4.484 4.350 0.023 0.000 0.269 220 E C 0.781 177.179 176.600 -0.337 0.000 1.047 220 E CA -0.193 55.910 56.400 -0.494 0.000 0.874 220 E CB 1.103 30.490 29.700 -0.522 0.000 1.033 220 E HN 0.814 nan 8.360 nan 0.000 0.409 221 R N 0.341 120.809 120.500 -0.054 0.000 2.120 221 R HA -0.067 4.287 4.340 0.023 0.000 0.234 221 R C 1.011 177.340 176.300 0.048 0.000 1.123 221 R CA 1.474 57.640 56.100 0.110 0.000 0.975 221 R CB -0.060 30.299 30.300 0.098 0.000 0.866 221 R HN 0.603 nan 8.270 nan 0.000 0.446 222 T N -4.727 109.787 114.554 -0.066 0.000 2.901 222 T HA 0.290 4.654 4.350 0.023 0.000 0.293 222 T C 0.768 175.396 174.700 -0.120 0.000 1.084 222 T CA -0.891 61.176 62.100 -0.054 0.000 1.008 222 T CB 1.953 70.802 68.868 -0.032 0.000 1.170 222 T HN -0.208 nan 8.240 nan 0.000 0.509 223 S N 0.547 116.200 115.700 -0.078 0.000 2.374 223 S HA -0.183 4.301 4.470 0.023 0.000 0.227 223 S C 2.780 177.316 174.600 -0.107 0.000 1.037 223 S CA 2.332 60.477 58.200 -0.091 0.000 1.024 223 S CB -1.059 62.116 63.200 -0.043 0.000 0.861 223 S HN 0.911 nan 8.310 nan 0.000 0.456 224 Q N 0.825 120.576 119.800 -0.082 0.000 1.956 224 Q HA -0.140 4.214 4.340 0.023 0.000 0.208 224 Q C 2.179 178.116 176.000 -0.105 0.000 0.998 224 Q CA 2.188 57.945 55.803 -0.076 0.000 0.855 224 Q CB -1.301 27.403 28.738 -0.057 0.000 0.928 224 Q HN 0.588 nan 8.270 nan 0.000 0.418 225 L N -0.013 121.134 121.223 -0.127 0.000 2.275 225 L HA -0.044 4.310 4.340 0.023 0.000 0.215 225 L C 2.699 179.424 176.870 -0.243 0.000 1.119 225 L CA 1.401 56.146 54.840 -0.158 0.000 0.790 225 L CB -0.226 41.742 42.059 -0.152 0.000 0.919 225 L HN 0.348 nan 8.230 nan 0.000 0.443 226 R N -0.126 120.195 120.500 -0.298 0.000 2.115 226 R HA -0.105 4.249 4.340 0.023 0.000 0.226 226 R C 2.416 178.538 176.300 -0.297 0.000 1.100 226 R CA 1.195 57.039 56.100 -0.427 0.000 0.980 226 R CB -0.828 29.180 30.300 -0.486 0.000 0.875 226 R HN 0.633 nan 8.270 nan 0.000 0.445 227 N N 1.141 119.731 118.700 -0.184 0.000 2.205 227 N HA -0.201 4.553 4.740 0.023 0.000 0.186 227 N C 1.403 176.863 175.510 -0.084 0.000 1.015 227 N CA 1.854 54.838 53.050 -0.110 0.000 0.862 227 N CB -0.960 37.483 38.487 -0.073 0.000 0.986 227 N HN 0.585 nan 8.380 nan 0.000 0.429 228 D N -1.299 119.042 120.400 -0.098 0.000 2.342 228 D HA 0.307 4.961 4.640 0.023 0.000 0.221 228 D C 1.342 177.617 176.300 -0.042 0.000 1.101 228 D CA 0.714 54.684 54.000 -0.049 0.000 0.837 228 D CB -0.114 40.663 40.800 -0.038 0.000 0.938 228 D HN 0.689 nan 8.370 nan 0.000 0.508 229 K N -1.430 118.883 120.400 -0.146 0.000 3.248 229 K HA 0.441 4.775 4.320 0.023 0.000 0.255 229 K C -1.044 175.458 176.600 -0.164 0.000 1.395 229 K CA -0.082 56.061 56.287 -0.241 0.000 1.139 229 K CB 1.157 33.291 32.500 -0.610 0.000 2.091 229 K HN 0.403 nan 8.250 nan 0.000 0.408 230 Y N -1.433 118.648 120.300 -0.364 0.000 2.521 230 Y HA 0.475 5.039 4.550 0.022 0.000 0.332 230 Y C -0.643 175.102 175.900 -0.259 0.000 1.121 230 Y CA -1.017 56.939 58.100 -0.240 0.000 1.037 230 Y CB 0.920 39.253 38.460 -0.212 0.000 1.330 230 Y HN 0.146 nan 8.280 nan 0.000 0.452 231 N N 1.164 119.895 118.700 0.051 0.000 2.181 231 N HA 0.062 4.816 4.740 0.023 0.000 0.207 231 N C -0.946 174.699 175.510 0.226 0.000 1.182 231 N CA 0.356 53.425 53.050 0.032 0.000 0.893 231 N CB 0.474 38.957 38.487 -0.006 0.000 1.032 231 N HN 0.914 nan 8.380 nan 0.000 0.513 232 N N -1.026 117.855 118.700 0.303 0.000 3.364 232 N HA 0.086 4.840 4.740 0.023 0.000 0.294 232 N C 0.316 176.015 175.510 0.314 0.000 1.562 232 N CA -0.636 52.580 53.050 0.276 0.000 0.862 232 N CB 0.335 38.906 38.487 0.140 0.000 1.691 232 N HN -0.275 nan 8.380 nan 0.000 0.572 233 I N 0.338 120.978 120.570 0.117 0.000 2.315 233 I HA -0.042 4.141 4.170 0.023 0.000 0.248 233 I C 1.680 177.895 176.117 0.163 0.000 1.117 233 I CA 1.528 62.874 61.300 0.078 0.000 1.404 233 I CB -0.622 37.255 38.000 -0.206 0.000 1.071 233 I HN 0.609 nan 8.210 nan 0.000 0.419 234 S N 0.277 116.041 115.700 0.106 0.000 2.359 234 S HA -0.216 4.268 4.470 0.023 0.000 0.224 234 S C 1.861 176.539 174.600 0.131 0.000 1.035 234 S CA 1.654 59.911 58.200 0.095 0.000 1.018 234 S CB -0.392 62.846 63.200 0.062 0.000 0.876 234 S HN 0.551 nan 8.310 nan 0.000 0.448 235 E N -0.297 120.003 120.200 0.166 0.000 2.150 235 E HA -0.154 4.210 4.350 0.023 0.000 0.193 235 E C 1.853 178.590 176.600 0.228 0.000 0.985 235 E CA 1.040 57.556 56.400 0.194 0.000 0.814 235 E CB -0.217 29.604 29.700 0.202 0.000 0.752 235 E HN 0.709 nan 8.360 nan 0.000 0.466 236 Y N 1.747 122.055 120.300 0.014 0.000 2.200 236 Y HA -0.130 4.435 4.550 0.025 0.000 0.290 236 Y C 2.030 177.971 175.900 0.067 0.000 1.137 236 Y CA 1.415 59.328 58.100 -0.312 0.000 1.163 236 Y CB 0.020 38.129 38.460 -0.584 0.000 0.988 236 Y HN -0.200 nan 8.280 nan 0.000 0.518 237 R N 0.171 120.675 120.500 0.007 0.000 2.115 237 R HA -0.157 4.197 4.340 0.023 0.000 0.230 237 R C 2.121 178.423 176.300 0.004 0.000 1.111 237 R CA 1.171 57.240 56.100 -0.053 0.000 0.976 237 R CB -0.419 29.933 30.300 0.086 0.000 0.870 237 R HN 0.405 nan 8.270 nan 0.000 0.445 238 N N -0.029 118.723 118.700 0.086 0.000 2.409 238 N HA -0.156 4.598 4.740 0.023 0.000 0.179 238 N C 1.343 176.972 175.510 0.198 0.000 1.032 238 N CA 0.665 53.801 53.050 0.143 0.000 0.898 238 N CB 0.079 38.645 38.487 0.131 0.000 0.971 238 N HN 0.302 nan 8.380 nan 0.000 0.441 239 W N 1.086 122.352 121.300 -0.058 0.000 2.476 239 W HA 0.131 4.806 4.660 0.025 0.000 0.281 239 W C 1.729 178.156 176.519 -0.153 0.000 1.230 239 W CA 0.340 57.643 57.345 -0.070 0.000 1.287 239 W CB -0.033 29.416 29.460 -0.018 0.000 1.108 239 W HN -0.100 nan 8.180 nan 0.000 0.567 240 I N 0.359 120.798 120.570 -0.218 0.000 2.286 240 I HA -0.257 3.927 4.170 0.023 0.000 0.245 240 I C 2.268 178.234 176.117 -0.251 0.000 1.104 240 I CA 1.450 62.525 61.300 -0.375 0.000 1.397 240 I CB -1.819 35.993 38.000 -0.314 0.000 1.072 240 I HN 0.113 nan 8.210 nan 0.000 0.417 241 Y N 2.867 123.051 120.300 -0.194 0.000 2.128 241 Y HA -0.228 4.336 4.550 0.023 0.000 0.284 241 Y C 2.610 178.419 175.900 -0.151 0.000 1.154 241 Y CA 1.722 59.739 58.100 -0.137 0.000 1.149 241 Y CB -0.486 37.925 38.460 -0.082 0.000 0.976 241 Y HN 0.050 nan 8.280 nan 0.000 0.505 242 R N 0.093 120.318 120.500 -0.460 0.000 2.285 242 R HA 0.065 4.419 4.340 0.023 0.000 0.213 242 R C 1.238 177.262 176.300 -0.462 0.000 1.068 242 R CA 0.825 56.625 56.100 -0.499 0.000 1.004 242 R CB -0.477 29.699 30.300 -0.206 0.000 0.873 242 R HN 0.629 nan 8.270 nan 0.000 0.467 243 G N 1.421 109.929 108.800 -0.487 0.000 2.141 243 G HA2 -0.277 3.697 3.960 0.023 0.000 0.195 243 G HA3 -0.277 3.697 3.960 0.023 0.000 0.195 243 G C -0.355 174.204 174.900 -0.569 0.000 1.012 243 G CA -0.147 44.687 45.100 -0.444 0.000 0.696 243 G HN 0.351 nan 8.290 nan 0.000 0.508 244 R N 0.000 119.907 120.500 -0.989 0.000 2.786 244 R HA 0.000 4.354 4.340 0.023 0.000 0.208 244 R CA 0.000 55.134 56.100 -1.610 0.000 0.921 244 R CB 0.000 29.634 30.300 -1.109 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535