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 2wa5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MAPVTEKDLA EDAPWKKIQQ NTFTRWCNEH LKCVNKRIGN LQTDLSDGLR DATA SEQUENCE LIALLEVLSQ KRMYRKYHQR PTFRQMQLEN VSVALEFLDR ESIKLVSIDS DATA SEQUENCE KAIVDGNLKL ILGLVWTLIL HYSISMPVWE DEXXXXXXKQ TPKQRLLGWI DATA SEQUENCE QNKIPYLPIT NFNQNWQDGK ALGALVDSCA PGLCPDWESW DPQKPVDNAR DATA SEQUENCE EAMQQADDWL GVPQVITPEE IIHPDVDEHS VMTYLSQFPK AKL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 A N 2.942 125.756 122.820 -0.010 0.000 2.401 1 A HA 0.615 5.113 4.320 0.296 0.000 0.259 1 A C -2.381 175.197 177.584 -0.011 0.000 1.103 1 A CA -0.890 51.141 52.037 -0.010 0.000 0.789 1 A CB -0.693 18.300 19.000 -0.012 0.000 1.035 1 A HN 0.302 nan 8.150 nan 0.000 0.491 2 P HA 0.269 nan 4.420 nan 0.000 0.266 2 P C -0.863 176.430 177.300 -0.011 0.000 1.195 2 P CA -0.135 62.960 63.100 -0.009 0.000 0.768 2 P CB 0.518 32.213 31.700 -0.007 0.000 0.838 3 V N 3.043 122.951 119.914 -0.012 0.000 2.350 3 V HA 0.277 4.574 4.120 0.296 0.000 0.276 3 V C 0.851 176.938 176.094 -0.011 0.000 1.028 3 V CA -0.391 61.900 62.300 -0.014 0.000 0.860 3 V CB 0.821 32.634 31.823 -0.016 0.000 0.990 3 V HN 0.778 nan 8.190 nan 0.000 0.453 4 T N 0.562 115.109 114.554 -0.012 0.000 2.881 4 T HA 0.291 4.819 4.350 0.296 0.000 0.278 4 T C 1.104 175.799 174.700 -0.009 0.000 0.982 4 T CA -0.152 61.942 62.100 -0.009 0.000 0.989 4 T CB 1.544 70.407 68.868 -0.008 0.000 1.058 4 T HN 0.720 nan 8.240 nan 0.000 0.529 5 E N 0.481 120.678 120.200 -0.006 0.000 2.085 5 E HA -0.250 4.278 4.350 0.296 0.000 0.194 5 E C 1.983 178.580 176.600 -0.005 0.000 0.994 5 E CA 1.344 57.742 56.400 -0.004 0.000 0.801 5 E CB -0.117 29.583 29.700 -0.000 0.000 0.743 5 E HN 0.744 nan 8.360 nan 0.000 0.453 6 K N 0.121 120.518 120.400 -0.006 0.000 2.097 6 K HA -0.162 4.335 4.320 0.296 0.000 0.206 6 K C 1.738 178.329 176.600 -0.015 0.000 1.049 6 K CA 1.661 57.944 56.287 -0.007 0.000 0.933 6 K CB 0.061 32.558 32.500 -0.006 0.000 0.717 6 K HN 0.139 nan 8.250 nan 0.000 0.442 7 D N 0.884 121.274 120.400 -0.018 0.000 2.097 7 D HA -0.176 4.641 4.640 0.296 0.000 0.195 7 D C 1.963 178.241 176.300 -0.037 0.000 0.989 7 D CA 1.088 55.071 54.000 -0.028 0.000 0.827 7 D CB -0.138 40.647 40.800 -0.026 0.000 0.966 7 D HN 0.224 nan 8.370 nan 0.000 0.456 8 L N 0.711 121.916 121.223 -0.029 0.000 2.017 8 L HA -0.150 4.368 4.340 0.296 0.000 0.208 8 L C 2.609 179.460 176.870 -0.032 0.000 1.073 8 L CA 1.190 56.011 54.840 -0.032 0.000 0.745 8 L CB -0.480 41.569 42.059 -0.016 0.000 0.894 8 L HN -0.028 nan 8.230 nan 0.000 0.432 9 A N -0.215 122.595 122.820 -0.017 0.000 1.933 9 A HA -0.214 4.284 4.320 0.296 0.000 0.218 9 A C 2.122 179.695 177.584 -0.018 0.000 1.175 9 A CA 1.662 53.696 52.037 -0.006 0.000 0.628 9 A CB -0.407 18.595 19.000 0.004 0.000 0.814 9 A HN 0.477 nan 8.150 nan 0.000 0.444 10 E N -0.994 119.187 120.200 -0.032 0.000 2.371 10 E HA -0.077 4.450 4.350 0.296 0.000 0.194 10 E C -0.169 176.373 176.600 -0.096 0.000 1.012 10 E CA 0.563 56.937 56.400 -0.044 0.000 0.860 10 E CB 0.087 29.767 29.700 -0.034 0.000 0.811 10 E HN 0.492 nan 8.360 nan 0.000 0.502 11 D N 0.604 120.933 120.400 -0.118 0.000 2.863 11 D HA 0.212 5.029 4.640 0.296 0.000 0.323 11 D C -0.781 175.380 176.300 -0.232 0.000 1.286 11 D CA -0.353 53.531 54.000 -0.193 0.000 0.921 11 D CB 0.051 40.759 40.800 -0.153 0.000 1.024 11 D HN 0.021 nan 8.370 nan 0.000 0.505 12 A N 2.092 124.750 122.820 -0.269 0.000 2.561 12 A HA 0.210 4.707 4.320 0.296 0.000 0.234 12 A C -1.208 176.162 177.584 -0.356 0.000 1.055 12 A CA -0.663 51.240 52.037 -0.223 0.000 0.756 12 A CB 0.323 19.273 19.000 -0.084 0.000 0.986 12 A HN 0.331 nan 8.150 nan 0.000 0.505 13 P HA -0.191 nan 4.420 nan 0.000 0.218 13 P C 1.495 178.611 177.300 -0.306 0.000 1.146 13 P CA 1.787 64.719 63.100 -0.280 0.000 0.813 13 P CB -0.146 31.346 31.700 -0.346 0.000 0.778 14 W N 0.781 121.941 121.300 -0.233 0.000 2.364 14 W HA -0.097 4.740 4.660 0.294 0.000 0.281 14 W C 1.044 177.440 176.519 -0.205 0.000 1.219 14 W CA 0.756 57.974 57.345 -0.213 0.000 1.220 14 W CB -1.203 28.156 29.460 -0.168 0.000 1.127 14 W HN 0.014 nan 8.180 nan 0.000 0.556 15 K N 1.166 121.021 120.400 -0.908 0.000 2.057 15 K HA -0.169 4.328 4.320 0.296 0.000 0.206 15 K C 2.227 178.577 176.600 -0.417 0.000 1.050 15 K CA 1.772 57.503 56.287 -0.928 0.000 0.935 15 K CB -0.391 31.483 32.500 -1.043 0.000 0.715 15 K HN 0.048 nan 8.250 nan 0.000 0.439 16 K N 1.565 121.770 120.400 -0.324 0.000 2.026 16 K HA -0.125 4.372 4.320 0.296 0.000 0.208 16 K C 2.057 178.567 176.600 -0.150 0.000 1.048 16 K CA 1.195 57.363 56.287 -0.199 0.000 0.929 16 K CB -0.082 32.318 32.500 -0.167 0.000 0.713 16 K HN 0.039 nan 8.250 nan 0.000 0.439 17 I N 1.116 121.599 120.570 -0.145 0.000 2.163 17 I HA -0.322 4.025 4.170 0.296 0.000 0.243 17 I C 2.871 178.928 176.117 -0.101 0.000 1.085 17 I CA 1.561 62.807 61.300 -0.090 0.000 1.347 17 I CB -0.371 37.590 38.000 -0.065 0.000 1.044 17 I HN 0.422 nan 8.210 nan 0.000 0.408 18 Q N 0.716 120.428 119.800 -0.148 0.000 2.046 18 Q HA -0.290 4.228 4.340 0.296 0.000 0.200 18 Q C 2.302 178.025 176.000 -0.462 0.000 0.975 18 Q CA 1.766 57.344 55.803 -0.375 0.000 0.836 18 Q CB -0.091 28.440 28.738 -0.345 0.000 0.896 18 Q HN 0.480 nan 8.270 nan 0.000 0.428 19 Q N -0.108 119.538 119.800 -0.257 0.000 2.061 19 Q HA -0.222 4.295 4.340 0.296 0.000 0.204 19 Q C 1.669 177.667 176.000 -0.003 0.000 0.984 19 Q CA 1.756 57.493 55.803 -0.110 0.000 0.846 19 Q CB -0.008 28.681 28.738 -0.081 0.000 0.902 19 Q HN 0.412 nan 8.270 nan 0.000 0.421 20 N N -0.253 118.436 118.700 -0.019 0.000 2.043 20 N HA -0.136 4.781 4.740 0.296 0.000 0.193 20 N C 1.760 177.334 175.510 0.106 0.000 1.037 20 N CA 2.091 55.162 53.050 0.035 0.000 0.851 20 N CB -0.787 37.705 38.487 0.008 0.000 1.027 20 N HN 0.265 nan 8.380 nan 0.000 0.422 21 T N 1.037 115.654 114.554 0.105 0.000 2.737 21 T HA -0.037 4.490 4.350 0.296 0.000 0.265 21 T C 1.575 176.535 174.700 0.433 0.000 1.038 21 T CA 0.722 62.956 62.100 0.225 0.000 1.144 21 T CB -0.322 68.662 68.868 0.193 0.000 0.866 21 T HN 0.074 nan 8.240 nan 0.000 0.434 22 F N 2.070 122.125 119.950 0.175 0.000 2.171 22 F HA -0.078 4.626 4.527 0.295 0.000 0.300 22 F C 2.770 178.733 175.800 0.271 0.000 1.090 22 F CA 0.619 58.748 58.000 0.213 0.000 1.293 22 F CB -1.773 37.322 39.000 0.158 0.000 1.013 22 F HN 0.160 nan 8.300 nan 0.000 0.486 23 T N -0.123 114.658 114.554 0.378 0.000 2.737 23 T HA -0.154 4.373 4.350 0.296 0.000 0.265 23 T C 2.155 176.999 174.700 0.239 0.000 1.038 23 T CA 1.224 63.480 62.100 0.260 0.000 1.144 23 T CB -0.184 68.781 68.868 0.162 0.000 0.866 23 T HN 0.193 nan 8.240 nan 0.000 0.434 24 R N -0.407 120.235 120.500 0.237 0.000 2.081 24 R HA -0.099 4.419 4.340 0.296 0.000 0.235 24 R C 2.272 178.713 176.300 0.235 0.000 1.131 24 R CA 1.513 57.728 56.100 0.192 0.000 0.960 24 R CB -0.410 29.994 30.300 0.173 0.000 0.856 24 R HN 0.466 nan 8.270 nan 0.000 0.436 25 W N 1.144 122.542 121.300 0.164 0.000 2.333 25 W HA -0.284 4.551 4.660 0.291 0.000 0.316 25 W C 2.173 178.825 176.519 0.221 0.000 1.215 25 W CA 1.343 58.802 57.345 0.190 0.000 1.278 25 W CB -0.531 29.040 29.460 0.185 0.000 1.154 25 W HN 0.032 nan 8.180 nan 0.000 0.486 26 C N 0.982 120.523 119.300 0.402 0.000 2.398 26 C HA -0.265 4.372 4.460 0.296 0.000 0.276 26 C C 2.466 177.452 174.990 -0.007 0.000 1.222 26 C CA 1.652 60.758 59.018 0.146 0.000 1.746 26 C CB -1.646 26.233 27.740 0.233 0.000 2.039 26 C HN 0.452 nan 8.230 nan 0.000 0.470 27 N N 0.698 119.417 118.700 0.032 0.000 2.166 27 N HA -0.098 4.819 4.740 0.296 0.000 0.186 27 N C 1.682 177.134 175.510 -0.096 0.000 1.019 27 N CA 0.991 54.029 53.050 -0.019 0.000 0.856 27 N CB -0.538 37.956 38.487 0.013 0.000 0.993 27 N HN 0.552 nan 8.380 nan 0.000 0.426 28 E N 0.308 120.418 120.200 -0.149 0.000 2.118 28 E HA -0.157 4.370 4.350 0.296 0.000 0.195 28 E C 1.523 177.855 176.600 -0.447 0.000 0.992 28 E CA 1.133 57.358 56.400 -0.292 0.000 0.804 28 E CB -0.296 29.188 29.700 -0.360 0.000 0.741 28 E HN 0.604 nan 8.360 nan 0.000 0.458 29 H N -0.430 118.404 119.070 -0.393 0.000 2.482 29 H HA 0.142 4.876 4.556 0.296 0.000 0.286 29 H C 2.000 177.173 175.328 -0.259 0.000 1.017 29 H CA 0.529 56.340 56.048 -0.394 0.000 1.322 29 H CB 0.113 29.505 29.762 -0.616 0.000 1.426 29 H HN 0.008 nan 8.280 nan 0.000 0.546 30 L N 1.073 122.229 121.223 -0.112 0.000 2.418 30 L HA -0.053 4.465 4.340 0.296 0.000 0.218 30 L C 2.254 179.074 176.870 -0.085 0.000 1.125 30 L CA 0.491 55.279 54.840 -0.088 0.000 0.835 30 L CB -0.140 41.881 42.059 -0.063 0.000 0.953 30 L HN 0.364 nan 8.230 nan 0.000 0.454 31 K N 0.641 120.981 120.400 -0.101 0.000 2.103 31 K HA -0.229 4.268 4.320 0.296 0.000 0.207 31 K C 2.180 178.732 176.600 -0.079 0.000 1.048 31 K CA 1.847 58.083 56.287 -0.085 0.000 0.930 31 K CB -1.061 31.383 32.500 -0.093 0.000 0.716 31 K HN 0.491 nan 8.250 nan 0.000 0.444 32 C N 0.781 120.026 119.300 -0.093 0.000 2.422 32 C HA 0.105 4.743 4.460 0.296 0.000 0.286 32 C C 2.147 177.100 174.990 -0.062 0.000 1.412 32 C CA 0.028 58.999 59.018 -0.078 0.000 1.786 32 C CB -1.188 26.500 27.740 -0.086 0.000 1.835 32 C HN 0.427 nan 8.230 nan 0.000 0.533 33 V N -2.080 117.796 119.914 -0.062 0.000 3.271 33 V HA 0.411 4.709 4.120 0.296 0.000 0.327 33 V C 0.678 176.746 176.094 -0.043 0.000 1.389 33 V CA 0.641 62.910 62.300 -0.051 0.000 1.156 33 V CB -1.627 30.162 31.823 -0.055 0.000 1.103 33 V HN 0.531 nan 8.190 nan 0.000 0.453 34 N N 1.058 119.732 118.700 -0.043 0.000 2.754 34 N HA -0.209 4.708 4.740 0.296 0.000 0.248 34 N C -0.249 175.242 175.510 -0.032 0.000 1.093 34 N CA 1.308 54.337 53.050 -0.035 0.000 0.699 34 N CB -1.175 37.294 38.487 -0.029 0.000 1.016 34 N HN 0.859 nan 8.380 nan 0.000 0.552 35 K N -0.086 120.292 120.400 -0.036 0.000 2.400 35 K HA 0.696 5.193 4.320 0.296 0.000 0.246 35 K C -0.310 176.273 176.600 -0.029 0.000 0.995 35 K CA -0.816 55.453 56.287 -0.030 0.000 0.840 35 K CB 2.563 35.043 32.500 -0.033 0.000 1.293 35 K HN 0.215 nan 8.250 nan 0.000 0.445 36 R N 1.282 121.771 120.500 -0.018 0.000 2.634 36 R HA 0.387 4.904 4.340 0.296 0.000 0.263 36 R C -1.706 174.595 176.300 0.002 0.000 1.060 36 R CA -0.556 55.538 56.100 -0.010 0.000 0.898 36 R CB 1.276 31.570 30.300 -0.011 0.000 1.253 36 R HN 0.596 nan 8.270 nan 0.000 0.461 37 I N 2.653 123.233 120.570 0.017 0.000 2.339 37 I HA 0.305 4.652 4.170 0.296 0.000 0.290 37 I C 1.077 177.212 176.117 0.030 0.000 0.994 37 I CA -0.314 61.003 61.300 0.028 0.000 1.191 37 I CB 2.093 40.124 38.000 0.052 0.000 1.343 37 I HN 0.947 nan 8.210 nan 0.000 0.458 38 G N 4.415 113.228 108.800 0.021 0.000 2.510 38 G HA2 -0.063 4.074 3.960 0.296 0.000 0.212 38 G HA3 -0.063 4.074 3.960 0.296 0.000 0.212 38 G C 0.454 175.367 174.900 0.022 0.000 1.151 38 G CA 0.308 45.419 45.100 0.018 0.000 0.817 38 G HN 0.518 nan 8.290 nan 0.000 0.534 39 N N -0.203 118.512 118.700 0.025 0.000 2.533 39 N HA 0.195 5.112 4.740 0.296 0.000 0.289 39 N C 0.417 175.949 175.510 0.036 0.000 1.103 39 N CA -0.661 52.404 53.050 0.025 0.000 0.877 39 N CB 1.724 40.219 38.487 0.012 0.000 1.419 39 N HN -0.121 nan 8.380 nan 0.000 0.517 40 L N 3.377 124.632 121.223 0.053 0.000 2.131 40 L HA -0.015 4.503 4.340 0.296 0.000 0.210 40 L C 2.161 179.066 176.870 0.058 0.000 1.092 40 L CA 1.852 56.737 54.840 0.074 0.000 0.759 40 L CB -0.370 41.756 42.059 0.112 0.000 0.903 40 L HN 0.763 nan 8.230 nan 0.000 0.435 41 Q N -1.544 118.279 119.800 0.039 0.000 2.167 41 Q HA -0.170 4.347 4.340 0.296 0.000 0.202 41 Q C 1.737 177.751 176.000 0.023 0.000 0.970 41 Q CA 2.063 57.883 55.803 0.029 0.000 0.855 41 Q CB 0.091 28.837 28.738 0.013 0.000 0.911 41 Q HN 0.680 nan 8.270 nan 0.000 0.438 42 T N -3.854 110.712 114.554 0.019 0.000 3.018 42 T HA 0.075 4.602 4.350 0.296 0.000 0.246 42 T C 0.927 175.635 174.700 0.013 0.000 1.026 42 T CA 0.342 62.449 62.100 0.012 0.000 1.081 42 T CB 0.033 68.904 68.868 0.005 0.000 0.970 42 T HN 0.069 nan 8.240 nan 0.000 0.475 43 D N 1.149 121.560 120.400 0.019 0.000 2.349 43 D HA 0.236 5.053 4.640 0.296 0.000 0.215 43 D C 1.533 177.841 176.300 0.013 0.000 1.016 43 D CA 0.315 54.324 54.000 0.014 0.000 0.870 43 D CB 0.170 40.980 40.800 0.018 0.000 0.917 43 D HN 0.405 nan 8.370 nan 0.000 0.524 44 L N -0.180 121.055 121.223 0.019 0.000 2.616 44 L HA 0.125 4.642 4.340 0.296 0.000 0.229 44 L C 1.869 178.743 176.870 0.006 0.000 1.110 44 L CA 0.087 54.934 54.840 0.012 0.000 0.884 44 L CB 0.224 42.299 42.059 0.026 0.000 1.115 44 L HN -0.168 nan 8.230 nan 0.000 0.481 45 S N 0.677 116.383 115.700 0.010 0.000 2.423 45 S HA -0.138 4.509 4.470 0.296 0.000 0.231 45 S C 1.423 176.027 174.600 0.007 0.000 1.014 45 S CA 1.499 59.705 58.200 0.010 0.000 0.965 45 S CB -0.195 63.011 63.200 0.010 0.000 0.785 45 S HN 0.618 nan 8.310 nan 0.000 0.495 46 D N -0.016 120.386 120.400 0.003 0.000 2.340 46 D HA 0.200 5.018 4.640 0.296 0.000 0.220 46 D C 1.330 177.634 176.300 0.008 0.000 1.039 46 D CA 0.823 54.827 54.000 0.008 0.000 0.866 46 D CB -0.482 40.321 40.800 0.005 0.000 0.913 46 D HN 0.346 nan 8.370 nan 0.000 0.523 47 G N 0.372 109.164 108.800 -0.014 0.000 2.253 47 G HA2 -0.363 3.774 3.960 0.296 0.000 0.251 47 G HA3 -0.363 3.774 3.960 0.296 0.000 0.251 47 G C 1.100 175.938 174.900 -0.102 0.000 0.998 47 G CA 0.439 45.507 45.100 -0.054 0.000 0.621 47 G HN 0.406 nan 8.290 nan 0.000 0.524 48 L N -0.249 120.938 121.223 -0.060 0.000 2.027 48 L HA 0.030 4.547 4.340 0.296 0.000 0.206 48 L C 3.129 179.947 176.870 -0.088 0.000 1.074 48 L CA 1.946 56.745 54.840 -0.068 0.000 0.745 48 L CB -0.431 41.631 42.059 0.006 0.000 0.898 48 L HN 0.244 nan 8.230 nan 0.000 0.433 49 R N -0.517 119.948 120.500 -0.058 0.000 2.115 49 R HA -0.118 4.399 4.340 0.296 0.000 0.226 49 R C 2.157 178.412 176.300 -0.075 0.000 1.100 49 R CA 0.786 56.852 56.100 -0.056 0.000 0.980 49 R CB -0.330 29.954 30.300 -0.026 0.000 0.875 49 R HN 0.183 nan 8.270 nan 0.000 0.445 50 L N 1.285 122.460 121.223 -0.079 0.000 2.017 50 L HA -0.115 4.402 4.340 0.296 0.000 0.208 50 L C 1.946 178.716 176.870 -0.167 0.000 1.073 50 L CA 1.630 56.416 54.840 -0.089 0.000 0.745 50 L CB -0.311 41.709 42.059 -0.066 0.000 0.894 50 L HN 0.078 nan 8.230 nan 0.000 0.432 51 I N -0.285 120.141 120.570 -0.240 0.000 2.163 51 I HA -0.344 4.004 4.170 0.296 0.000 0.243 51 I C 2.607 178.541 176.117 -0.305 0.000 1.085 51 I CA 1.321 62.400 61.300 -0.367 0.000 1.347 51 I CB -0.669 36.986 38.000 -0.574 0.000 1.044 51 I HN 0.395 nan 8.210 nan 0.000 0.408 52 A N 0.591 123.285 122.820 -0.209 0.000 1.883 52 A HA -0.243 4.255 4.320 0.296 0.000 0.217 52 A C 2.258 179.744 177.584 -0.163 0.000 1.186 52 A CA 1.750 53.694 52.037 -0.155 0.000 0.624 52 A CB -0.880 18.060 19.000 -0.100 0.000 0.822 52 A HN 0.394 nan 8.150 nan 0.000 0.444 53 L N -0.172 120.960 121.223 -0.152 0.000 2.046 53 L HA -0.109 4.408 4.340 0.296 0.000 0.208 53 L C 2.299 179.041 176.870 -0.213 0.000 1.077 53 L CA 1.659 56.405 54.840 -0.157 0.000 0.747 53 L CB -0.452 41.547 42.059 -0.100 0.000 0.896 53 L HN 0.416 nan 8.230 nan 0.000 0.432 54 L N -0.845 120.239 121.223 -0.232 0.000 2.083 54 L HA -0.208 4.309 4.340 0.296 0.000 0.209 54 L C 2.514 179.193 176.870 -0.318 0.000 1.083 54 L CA 1.484 56.158 54.840 -0.277 0.000 0.752 54 L CB -0.652 41.188 42.059 -0.364 0.000 0.899 54 L HN 0.386 nan 8.230 nan 0.000 0.433 55 E N -0.354 119.652 120.200 -0.325 0.000 2.072 55 E HA -0.177 4.350 4.350 0.296 0.000 0.191 55 E C 2.294 178.803 176.600 -0.152 0.000 0.985 55 E CA 1.158 57.418 56.400 -0.233 0.000 0.801 55 E CB -0.056 29.524 29.700 -0.201 0.000 0.750 55 E HN 0.261 nan 8.360 nan 0.000 0.452 56 V N 1.563 121.377 119.914 -0.166 0.000 2.307 56 V HA -0.247 4.050 4.120 0.296 0.000 0.245 56 V C 2.327 178.311 176.094 -0.183 0.000 1.045 56 V CA 1.456 63.672 62.300 -0.140 0.000 1.024 56 V CB -0.398 31.347 31.823 -0.129 0.000 0.651 56 V HN 0.247 nan 8.190 nan 0.000 0.449 57 L N 0.688 121.717 121.223 -0.322 0.000 2.046 57 L HA -0.151 4.367 4.340 0.296 0.000 0.208 57 L C 2.610 179.185 176.870 -0.492 0.000 1.077 57 L CA 1.995 56.486 54.840 -0.581 0.000 0.747 57 L CB -0.623 40.808 42.059 -1.047 0.000 0.896 57 L HN 0.557 nan 8.230 nan 0.000 0.432 58 S N -2.158 113.394 115.700 -0.247 0.000 2.470 58 S HA -0.091 4.556 4.470 0.296 0.000 0.225 58 S C 1.037 175.703 174.600 0.110 0.000 1.006 58 S CA -0.115 58.150 58.200 0.108 0.000 0.934 58 S CB 0.078 63.502 63.200 0.373 0.000 0.778 58 S HN 0.425 nan 8.310 nan 0.000 0.517 59 Q N 0.266 120.083 119.800 0.028 0.000 2.475 59 Q HA -0.137 4.380 4.340 0.296 0.000 0.280 59 Q C -0.863 175.184 176.000 0.078 0.000 1.234 59 Q CA 1.185 57.009 55.803 0.035 0.000 0.873 59 Q CB -1.861 26.896 28.738 0.033 0.000 1.256 59 Q HN 0.751 nan 8.270 nan 0.000 0.475 60 K N -0.103 120.369 120.400 0.120 0.000 2.435 60 K HA 0.585 5.082 4.320 0.296 0.000 0.251 60 K C -0.025 176.644 176.600 0.115 0.000 0.954 60 K CA -0.865 55.529 56.287 0.179 0.000 0.820 60 K CB 1.900 34.606 32.500 0.343 0.000 1.292 60 K HN -0.016 nan 8.250 nan 0.000 0.436 61 R N 1.167 121.741 120.500 0.123 0.000 2.573 61 R HA 0.385 4.902 4.340 0.296 0.000 0.272 61 R C 0.069 176.416 176.300 0.078 0.000 1.009 61 R CA -1.024 55.106 56.100 0.050 0.000 1.059 61 R CB 0.566 30.907 30.300 0.067 0.000 1.112 61 R HN 0.319 nan 8.270 nan 0.000 0.517 62 M N 2.493 122.047 119.600 -0.077 0.000 2.252 62 M HA -0.022 4.635 4.480 0.296 0.000 0.329 62 M C 0.599 176.914 176.300 0.024 0.000 1.101 62 M CA 0.819 56.030 55.300 -0.149 0.000 1.117 62 M CB -0.258 32.261 32.600 -0.134 0.000 1.563 62 M HN 0.707 nan 8.290 nan 0.000 0.445 63 Y N -0.841 119.561 120.300 0.170 0.000 2.481 63 Y HA 0.447 5.183 4.550 0.310 0.000 0.247 63 Y C 0.278 176.238 175.900 0.101 0.000 1.151 63 Y CA -0.839 57.334 58.100 0.121 0.000 1.238 63 Y CB 0.279 38.806 38.460 0.112 0.000 1.179 63 Y HN 0.331 nan 8.280 nan 0.000 0.524 64 R N 1.902 122.405 120.500 0.004 0.000 2.664 64 R HA 0.382 4.899 4.340 0.296 0.000 0.286 64 R C -0.482 175.870 176.300 0.085 0.000 0.967 64 R CA -0.965 55.175 56.100 0.067 0.000 0.933 64 R CB 1.608 31.919 30.300 0.018 0.000 1.146 64 R HN 0.263 nan 8.270 nan 0.000 0.468 65 K N 1.977 122.394 120.400 0.027 0.000 2.319 65 K HA 0.173 4.670 4.320 0.296 0.000 0.265 65 K C -0.288 176.297 176.600 -0.025 0.000 1.000 65 K CA 0.239 56.481 56.287 -0.075 0.000 0.943 65 K CB 0.376 32.805 32.500 -0.118 0.000 0.950 65 K HN 0.548 nan 8.250 nan 0.000 0.485 66 Y N -2.657 117.531 120.300 -0.187 0.000 2.728 66 Y HA 0.354 5.051 4.550 0.246 0.000 0.330 66 Y C -0.790 174.940 175.900 -0.283 0.000 1.234 66 Y CA -1.396 56.563 58.100 -0.235 0.000 1.070 66 Y CB 0.863 39.258 38.460 -0.108 0.000 1.300 66 Y HN 0.399 nan 8.280 nan 0.000 0.467 67 H N 2.361 121.540 119.070 0.182 0.000 2.594 67 H HA 0.193 4.787 4.556 0.062 0.000 0.304 67 H C 0.001 175.398 175.328 0.115 0.000 1.068 67 H CA -0.332 55.766 56.048 0.084 0.000 1.308 67 H CB 1.886 31.703 29.762 0.093 0.000 1.409 67 H HN 0.715 nan 8.280 nan 0.000 0.460 68 Q N 2.208 122.068 119.800 0.100 0.000 2.311 68 Q HA 0.001 4.518 4.340 0.296 0.000 0.203 68 Q C 0.261 176.314 176.000 0.089 0.000 0.954 68 Q CA 0.811 56.663 55.803 0.082 0.000 0.885 68 Q CB 0.383 29.114 28.738 -0.012 0.000 0.963 68 Q HN 0.491 nan 8.270 nan 0.000 0.471 69 R N 1.278 121.836 120.500 0.096 0.000 2.651 69 R HA 0.217 4.734 4.340 0.296 0.000 0.282 69 R C -2.301 174.033 176.300 0.057 0.000 1.565 69 R CA -1.159 54.976 56.100 0.058 0.000 1.661 69 R CB 0.987 31.309 30.300 0.037 0.000 1.189 69 R HN -0.066 nan 8.270 nan 0.000 0.621 70 P HA 0.011 nan 4.420 nan 0.000 0.237 70 P C 0.759 178.029 177.300 -0.050 0.000 1.788 70 P CA 0.044 63.160 63.100 0.027 0.000 1.061 70 P CB 0.630 32.372 31.700 0.071 0.000 1.967 71 T N -1.838 112.646 114.554 -0.117 0.000 2.951 71 T HA -0.008 4.520 4.350 0.296 0.000 0.268 71 T C 0.520 174.927 174.700 -0.487 0.000 1.073 71 T CA 0.658 62.562 62.100 -0.328 0.000 1.134 71 T CB -0.517 68.071 68.868 -0.467 0.000 0.884 71 T HN -0.022 nan 8.240 nan 0.000 0.479 72 F N 0.822 120.736 119.950 -0.059 0.000 2.470 72 F HA 0.596 5.287 4.527 0.273 0.000 0.329 72 F C 1.685 177.449 175.800 -0.060 0.000 1.072 72 F CA -1.810 56.155 58.000 -0.058 0.000 0.989 72 F CB 1.338 40.297 39.000 -0.068 0.000 1.193 72 F HN -0.220 nan 8.300 nan 0.000 0.481 73 R N 0.548 121.148 120.500 0.167 0.000 2.103 73 R HA -0.268 4.250 4.340 0.296 0.000 0.242 73 R C 1.891 178.224 176.300 0.055 0.000 1.142 73 R CA 2.169 58.317 56.100 0.080 0.000 0.960 73 R CB -0.180 30.164 30.300 0.073 0.000 0.858 73 R HN 0.757 nan 8.270 nan 0.000 0.439 74 Q N 0.411 120.242 119.800 0.052 0.000 2.170 74 Q HA -0.102 4.415 4.340 0.296 0.000 0.203 74 Q C 2.011 177.998 176.000 -0.021 0.000 0.976 74 Q CA 1.960 57.771 55.803 0.014 0.000 0.858 74 Q CB -0.104 28.628 28.738 -0.009 0.000 0.907 74 Q HN 0.444 nan 8.270 nan 0.000 0.433 75 M N -0.612 118.927 119.600 -0.101 0.000 2.132 75 M HA -0.187 4.471 4.480 0.296 0.000 0.263 75 M C 2.170 178.474 176.300 0.007 0.000 1.065 75 M CA 1.715 56.845 55.300 -0.283 0.000 1.122 75 M CB -0.227 32.122 32.600 -0.418 0.000 1.365 75 M HN 0.218 nan 8.290 nan 0.000 0.411 76 Q N 0.438 120.250 119.800 0.020 0.000 2.084 76 Q HA -0.113 4.405 4.340 0.296 0.000 0.202 76 Q C 2.115 178.147 176.000 0.053 0.000 0.978 76 Q CA 1.229 57.057 55.803 0.043 0.000 0.844 76 Q CB -0.265 28.487 28.738 0.024 0.000 0.898 76 Q HN 0.513 nan 8.270 nan 0.000 0.426 77 L N 0.667 121.919 121.223 0.049 0.000 2.046 77 L HA -0.225 4.292 4.340 0.296 0.000 0.208 77 L C 2.264 179.176 176.870 0.071 0.000 1.077 77 L CA 1.339 56.209 54.840 0.051 0.000 0.747 77 L CB -0.351 41.735 42.059 0.045 0.000 0.896 77 L HN 0.281 nan 8.230 nan 0.000 0.432 78 E N -0.211 120.055 120.200 0.111 0.000 2.072 78 E HA -0.195 4.333 4.350 0.296 0.000 0.191 78 E C 1.945 178.627 176.600 0.137 0.000 0.985 78 E CA 1.091 57.582 56.400 0.152 0.000 0.801 78 E CB -0.084 29.775 29.700 0.266 0.000 0.750 78 E HN 0.452 nan 8.360 nan 0.000 0.452 79 N N 0.514 119.313 118.700 0.164 0.000 2.069 79 N HA -0.147 4.771 4.740 0.296 0.000 0.191 79 N C 1.919 177.419 175.510 -0.016 0.000 1.031 79 N CA 0.975 54.072 53.050 0.079 0.000 0.852 79 N CB -0.535 38.004 38.487 0.087 0.000 1.018 79 N HN -0.010 nan 8.380 nan 0.000 0.423 80 V N 0.573 120.491 119.914 0.006 0.000 2.407 80 V HA -0.157 4.141 4.120 0.296 0.000 0.248 80 V C 2.198 178.292 176.094 -0.001 0.000 1.055 80 V CA 1.464 63.758 62.300 -0.009 0.000 1.049 80 V CB -0.617 31.212 31.823 0.009 0.000 0.662 80 V HN 0.275 nan 8.190 nan 0.000 0.455 81 S N -0.223 115.490 115.700 0.021 0.000 2.382 81 S HA -0.159 4.488 4.470 0.296 0.000 0.228 81 S C 2.026 176.639 174.600 0.022 0.000 1.027 81 S CA 1.401 59.619 58.200 0.030 0.000 0.991 81 S CB -0.170 63.057 63.200 0.045 0.000 0.823 81 S HN 0.394 nan 8.310 nan 0.000 0.469 82 V N 1.956 121.871 119.914 0.001 0.000 2.295 82 V HA -0.230 4.067 4.120 0.296 0.000 0.246 82 V C 2.640 178.702 176.094 -0.054 0.000 1.049 82 V CA 1.765 64.043 62.300 -0.035 0.000 1.024 82 V CB -1.197 30.583 31.823 -0.071 0.000 0.648 82 V HN 0.545 nan 8.190 nan 0.000 0.447 83 A N -0.259 122.509 122.820 -0.086 0.000 1.883 83 A HA -0.171 4.327 4.320 0.296 0.000 0.217 83 A C 2.196 179.807 177.584 0.045 0.000 1.186 83 A CA 1.927 53.919 52.037 -0.075 0.000 0.624 83 A CB -0.537 18.399 19.000 -0.106 0.000 0.822 83 A HN 0.516 nan 8.150 nan 0.000 0.444 84 L N -0.975 120.269 121.223 0.036 0.000 2.109 84 L HA -0.144 4.373 4.340 0.296 0.000 0.207 84 L C 2.651 179.562 176.870 0.069 0.000 1.086 84 L CA 1.559 56.430 54.840 0.051 0.000 0.760 84 L CB -0.534 41.545 42.059 0.034 0.000 0.910 84 L HN 0.601 nan 8.230 nan 0.000 0.437 85 E N 0.492 120.738 120.200 0.076 0.000 2.077 85 E HA -0.275 4.253 4.350 0.296 0.000 0.193 85 E C 2.193 178.873 176.600 0.132 0.000 0.989 85 E CA 1.256 57.712 56.400 0.094 0.000 0.800 85 E CB -0.114 29.649 29.700 0.106 0.000 0.746 85 E HN 0.370 nan 8.360 nan 0.000 0.452 86 F N 1.407 121.351 119.950 -0.011 0.000 2.065 86 F HA -0.232 4.472 4.527 0.295 0.000 0.298 86 F C 2.027 177.848 175.800 0.035 0.000 1.112 86 F CA 1.610 59.614 58.000 0.007 0.000 1.212 86 F CB -0.209 38.724 39.000 -0.112 0.000 0.975 86 F HN 0.004 nan 8.300 nan 0.000 0.476 87 L N -0.147 121.183 121.223 0.177 0.000 2.017 87 L HA -0.237 4.280 4.340 0.296 0.000 0.208 87 L C 2.259 179.088 176.870 -0.067 0.000 1.073 87 L CA 1.760 56.625 54.840 0.041 0.000 0.745 87 L CB -0.879 41.220 42.059 0.066 0.000 0.894 87 L HN 0.151 nan 8.230 nan 0.000 0.432 88 D N 0.250 120.634 120.400 -0.027 0.000 2.117 88 D HA -0.177 4.640 4.640 0.296 0.000 0.197 88 D C 2.289 178.549 176.300 -0.066 0.000 0.987 88 D CA 1.340 55.316 54.000 -0.041 0.000 0.829 88 D CB 0.101 40.897 40.800 -0.006 0.000 0.961 88 D HN 0.119 nan 8.370 nan 0.000 0.460 89 R N -0.076 120.385 120.500 -0.066 0.000 2.236 89 R HA 0.048 4.566 4.340 0.296 0.000 0.208 89 R C 1.300 177.505 176.300 -0.157 0.000 1.036 89 R CA 0.479 56.526 56.100 -0.088 0.000 1.001 89 R CB 0.152 30.430 30.300 -0.036 0.000 0.896 89 R HN 0.192 nan 8.270 nan 0.000 0.464 90 E N 0.402 120.469 120.200 -0.223 0.000 2.494 90 E HA 0.042 4.569 4.350 0.296 0.000 0.193 90 E C -0.043 176.442 176.600 -0.192 0.000 1.074 90 E CA 0.121 56.381 56.400 -0.233 0.000 0.867 90 E CB 0.391 29.910 29.700 -0.303 0.000 0.924 90 E HN 0.063 nan 8.360 nan 0.000 0.502 91 S N 0.241 115.847 115.700 -0.156 0.000 3.587 91 S HA -0.207 4.441 4.470 0.296 0.000 0.337 91 S C 0.319 174.804 174.600 -0.192 0.000 1.119 91 S CA 0.364 58.482 58.200 -0.136 0.000 0.976 91 S CB -1.744 61.394 63.200 -0.102 0.000 0.922 91 S HN 0.312 nan 8.310 nan 0.000 0.503 92 I N 1.589 122.006 120.570 -0.255 0.000 2.291 92 I HA 0.170 4.517 4.170 0.296 0.000 0.290 92 I C 0.680 176.681 176.117 -0.193 0.000 1.050 92 I CA -0.133 60.957 61.300 -0.350 0.000 1.245 92 I CB 0.745 38.445 38.000 -0.500 0.000 1.405 92 I HN 0.047 nan 8.210 nan 0.000 0.478 93 K N 7.332 127.643 120.400 -0.149 0.000 2.412 93 K HA 0.345 4.842 4.320 0.296 0.000 0.284 93 K C -0.817 175.744 176.600 -0.065 0.000 1.046 93 K CA -0.037 56.200 56.287 -0.084 0.000 0.999 93 K CB 0.557 33.022 32.500 -0.059 0.000 0.941 93 K HN 0.552 nan 8.250 nan 0.000 0.474 94 L N 3.875 125.075 121.223 -0.038 0.000 2.334 94 L HA 0.496 5.013 4.340 0.296 0.000 0.273 94 L C -0.743 176.131 176.870 0.007 0.000 1.013 94 L CA -1.155 53.678 54.840 -0.011 0.000 0.816 94 L CB 2.122 44.179 42.059 -0.004 0.000 1.278 94 L HN 0.269 nan 8.230 nan 0.000 0.431 95 V N 0.855 120.784 119.914 0.026 0.000 2.577 95 V HA 0.338 4.636 4.120 0.296 0.000 0.303 95 V C 0.328 176.446 176.094 0.041 0.000 1.042 95 V CA -0.393 61.926 62.300 0.032 0.000 0.872 95 V CB 1.487 33.333 31.823 0.038 0.000 0.998 95 V HN 0.969 nan 8.190 nan 0.000 0.423 96 S N 2.305 118.026 115.700 0.035 0.000 2.929 96 S HA -0.188 4.459 4.470 0.296 0.000 0.271 96 S C 0.191 174.815 174.600 0.040 0.000 1.295 96 S CA 1.105 59.328 58.200 0.038 0.000 1.277 96 S CB -1.423 61.804 63.200 0.045 0.000 1.557 96 S HN 0.696 nan 8.310 nan 0.000 0.666 97 I N 3.413 124.007 120.570 0.040 0.000 2.312 97 I HA 0.386 4.733 4.170 0.296 0.000 0.291 97 I C 0.239 176.377 176.117 0.034 0.000 1.031 97 I CA -0.483 60.842 61.300 0.042 0.000 1.293 97 I CB 0.645 38.672 38.000 0.045 0.000 1.403 97 I HN 0.210 nan 8.210 nan 0.000 0.484 98 D N 3.213 123.633 120.400 0.033 0.000 2.497 98 D HA 0.327 5.145 4.640 0.296 0.000 0.243 98 D C 0.501 176.819 176.300 0.030 0.000 1.039 98 D CA -0.843 53.175 54.000 0.030 0.000 1.052 98 D CB 1.041 41.857 40.800 0.028 0.000 1.344 98 D HN 0.249 nan 8.370 nan 0.000 0.553 99 S N -0.510 115.207 115.700 0.029 0.000 2.356 99 S HA -0.204 4.443 4.470 0.296 0.000 0.223 99 S C 1.656 176.273 174.600 0.028 0.000 1.032 99 S CA 1.668 59.885 58.200 0.029 0.000 1.005 99 S CB -0.533 62.686 63.200 0.031 0.000 0.867 99 S HN 0.741 nan 8.310 nan 0.000 0.449 100 K N 1.981 122.398 120.400 0.028 0.000 2.209 100 K HA 0.086 4.584 4.320 0.296 0.000 0.204 100 K C 2.155 178.771 176.600 0.027 0.000 1.048 100 K CA 1.158 57.461 56.287 0.026 0.000 0.940 100 K CB -0.437 32.078 32.500 0.025 0.000 0.729 100 K HN 0.252 nan 8.250 nan 0.000 0.451 101 A N 2.044 124.882 122.820 0.029 0.000 1.917 101 A HA -0.140 4.357 4.320 0.296 0.000 0.219 101 A C 2.166 179.770 177.584 0.034 0.000 1.182 101 A CA 1.572 53.629 52.037 0.032 0.000 0.633 101 A CB -0.417 18.606 19.000 0.038 0.000 0.819 101 A HN 0.313 nan 8.150 nan 0.000 0.448 102 I N -0.489 120.101 120.570 0.033 0.000 2.277 102 I HA -0.105 4.243 4.170 0.296 0.000 0.243 102 I C 2.524 178.656 176.117 0.026 0.000 1.094 102 I CA 0.870 62.189 61.300 0.032 0.000 1.393 102 I CB -1.538 36.479 38.000 0.028 0.000 1.078 102 I HN 0.122 nan 8.210 nan 0.000 0.417 103 V N 1.370 121.298 119.914 0.023 0.000 2.392 103 V HA -0.245 4.053 4.120 0.296 0.000 0.249 103 V C 1.412 177.517 176.094 0.018 0.000 1.059 103 V CA 1.828 64.141 62.300 0.020 0.000 1.051 103 V CB -0.658 31.179 31.823 0.023 0.000 0.658 103 V HN 0.355 nan 8.190 nan 0.000 0.455 104 D N -0.158 120.254 120.400 0.020 0.000 2.336 104 D HA 0.237 5.055 4.640 0.296 0.000 0.228 104 D C 1.535 177.845 176.300 0.017 0.000 1.120 104 D CA 0.867 54.878 54.000 0.017 0.000 0.839 104 D CB 0.094 40.905 40.800 0.018 0.000 0.932 104 D HN 0.489 nan 8.370 nan 0.000 0.509 105 G N 2.253 111.064 108.800 0.019 0.000 2.295 105 G HA2 -0.317 3.821 3.960 0.296 0.000 0.287 105 G HA3 -0.317 3.821 3.960 0.296 0.000 0.287 105 G C 0.211 175.124 174.900 0.021 0.000 1.055 105 G CA -0.185 44.927 45.100 0.020 0.000 0.922 105 G HN 0.291 nan 8.290 nan 0.000 0.503 106 N N 0.185 118.902 118.700 0.027 0.000 2.421 106 N HA 0.223 5.141 4.740 0.296 0.000 0.260 106 N C 1.523 177.057 175.510 0.039 0.000 1.173 106 N CA -0.351 52.717 53.050 0.029 0.000 0.960 106 N CB 0.637 39.144 38.487 0.033 0.000 1.273 106 N HN 0.253 nan 8.380 nan 0.000 0.497 107 L N 4.948 126.188 121.223 0.029 0.000 2.093 107 L HA -0.052 4.466 4.340 0.296 0.000 0.208 107 L C 2.212 179.116 176.870 0.056 0.000 1.085 107 L CA 1.768 56.629 54.840 0.035 0.000 0.755 107 L CB -0.503 41.558 42.059 0.004 0.000 0.904 107 L HN 0.543 nan 8.230 nan 0.000 0.435 108 K N -0.686 119.744 120.400 0.050 0.000 2.032 108 K HA -0.188 4.310 4.320 0.296 0.000 0.209 108 K C 2.050 178.717 176.600 0.112 0.000 1.048 108 K CA 1.986 58.321 56.287 0.080 0.000 0.927 108 K CB -0.237 32.306 32.500 0.070 0.000 0.712 108 K HN 0.405 nan 8.250 nan 0.000 0.441 109 L N 0.541 121.819 121.223 0.091 0.000 2.156 109 L HA -0.116 4.401 4.340 0.296 0.000 0.208 109 L C 2.336 179.273 176.870 0.111 0.000 1.095 109 L CA 0.703 55.601 54.840 0.097 0.000 0.770 109 L CB -0.310 41.791 42.059 0.071 0.000 0.914 109 L HN 0.224 nan 8.230 nan 0.000 0.439 110 I N -0.046 120.587 120.570 0.106 0.000 2.179 110 I HA -0.319 4.029 4.170 0.296 0.000 0.242 110 I C 2.444 178.672 176.117 0.184 0.000 1.088 110 I CA 1.412 62.783 61.300 0.119 0.000 1.357 110 I CB -0.249 37.811 38.000 0.099 0.000 1.051 110 I HN 0.198 nan 8.210 nan 0.000 0.409 111 L N 0.391 121.751 121.223 0.229 0.000 2.079 111 L HA -0.173 4.345 4.340 0.296 0.000 0.210 111 L C 2.688 179.820 176.870 0.437 0.000 1.081 111 L CA 1.598 56.676 54.840 0.397 0.000 0.752 111 L CB -1.241 40.999 42.059 0.302 0.000 0.896 111 L HN 0.350 nan 8.230 nan 0.000 0.433 112 G N 0.268 109.247 108.800 0.298 0.000 2.446 112 G HA2 -0.296 3.841 3.960 0.296 0.000 0.217 112 G HA3 -0.296 3.841 3.960 0.296 0.000 0.217 112 G C 1.570 176.595 174.900 0.208 0.000 1.168 112 G CA 0.893 46.158 45.100 0.275 0.000 0.771 112 G HN 0.242 nan 8.290 nan 0.000 0.551 113 L N 0.867 122.175 121.223 0.141 0.000 2.017 113 L HA -0.014 4.504 4.340 0.296 0.000 0.208 113 L C 2.901 179.783 176.870 0.020 0.000 1.073 113 L CA 1.551 56.434 54.840 0.073 0.000 0.745 113 L CB -0.587 41.513 42.059 0.068 0.000 0.894 113 L HN 0.083 nan 8.230 nan 0.000 0.432 114 V N -0.798 119.136 119.914 0.035 0.000 2.343 114 V HA -0.320 3.978 4.120 0.296 0.000 0.247 114 V C 2.229 178.051 176.094 -0.453 0.000 1.051 114 V CA 2.134 64.354 62.300 -0.133 0.000 1.036 114 V CB -1.114 30.685 31.823 -0.041 0.000 0.654 114 V HN 0.748 nan 8.190 nan 0.000 0.451 115 W N 1.171 122.130 121.300 -0.569 0.000 2.338 115 W HA -0.262 4.574 4.660 0.294 0.000 0.304 115 W C 2.310 178.582 176.519 -0.411 0.000 1.212 115 W CA 2.160 59.136 57.345 -0.615 0.000 1.264 115 W CB -0.402 28.944 29.460 -0.189 0.000 1.142 115 W HN 0.297 nan 8.180 nan 0.000 0.512 116 T N 2.260 116.614 114.554 -0.334 0.000 2.699 116 T HA -0.251 4.277 4.350 0.296 0.000 0.268 116 T C 1.903 176.374 174.700 -0.382 0.000 1.036 116 T CA 2.089 63.976 62.100 -0.356 0.000 1.147 116 T CB -0.690 68.096 68.868 -0.137 0.000 0.862 116 T HN 0.176 nan 8.240 nan 0.000 0.446 117 L N -0.078 120.972 121.223 -0.287 0.000 2.027 117 L HA -0.010 4.508 4.340 0.296 0.000 0.206 117 L C 2.489 179.204 176.870 -0.259 0.000 1.074 117 L CA 1.149 55.942 54.840 -0.079 0.000 0.745 117 L CB -0.592 41.508 42.059 0.068 0.000 0.898 117 L HN 0.255 nan 8.230 nan 0.000 0.433 118 I N -0.269 119.787 120.570 -0.857 0.000 2.127 118 I HA -0.329 4.019 4.170 0.296 0.000 0.241 118 I C 2.537 178.170 176.117 -0.807 0.000 1.075 118 I CA 1.241 61.876 61.300 -1.107 0.000 1.334 118 I CB -0.272 36.856 38.000 -1.452 0.000 1.040 118 I HN 0.204 nan 8.210 nan 0.000 0.405 119 L N 0.320 120.850 121.223 -1.156 0.000 2.046 119 L HA -0.279 4.239 4.340 0.296 0.000 0.208 119 L C 2.586 179.146 176.870 -0.516 0.000 1.077 119 L CA 2.105 56.350 54.840 -0.992 0.000 0.747 119 L CB -0.775 40.533 42.059 -1.251 0.000 0.896 119 L HN 0.267 nan 8.230 nan 0.000 0.432 120 H N -1.959 116.797 119.070 -0.523 0.000 2.276 120 H HA -0.163 4.572 4.556 0.298 0.000 0.301 120 H C 1.822 176.905 175.328 -0.408 0.000 1.073 120 H CA 2.501 58.266 56.048 -0.473 0.000 1.311 120 H CB -0.291 29.122 29.762 -0.583 0.000 1.379 120 H HN 0.417 nan 8.280 nan 0.000 0.494 121 Y N -0.869 119.352 120.300 -0.131 0.000 2.365 121 Y HA 0.079 4.805 4.550 0.294 0.000 0.293 121 Y C 2.643 178.512 175.900 -0.051 0.000 1.119 121 Y CA 1.075 59.124 58.100 -0.085 0.000 1.203 121 Y CB 0.269 38.775 38.460 0.076 0.000 1.026 121 Y HN 0.186 nan 8.280 nan 0.000 0.549 122 S N -1.064 114.704 115.700 0.112 0.000 2.497 122 S HA 0.193 4.841 4.470 0.296 0.000 0.218 122 S C 1.577 176.243 174.600 0.109 0.000 1.023 122 S CA 0.387 58.691 58.200 0.172 0.000 0.913 122 S CB 0.320 63.698 63.200 0.297 0.000 0.800 122 S HN 0.292 nan 8.310 nan 0.000 0.505 123 I N -0.630 119.903 120.570 -0.061 0.000 3.366 123 I HA 0.127 4.474 4.170 0.296 0.000 0.267 123 I C 2.238 178.208 176.117 -0.245 0.000 1.149 123 I CA 0.387 61.676 61.300 -0.019 0.000 1.436 123 I CB -0.189 37.746 38.000 -0.109 0.000 1.379 123 I HN 0.179 nan 8.210 nan 0.000 0.460 124 S N 0.630 116.131 115.700 -0.331 0.000 2.395 124 S HA 0.021 4.668 4.470 0.296 0.000 0.225 124 S C 2.055 176.370 174.600 -0.475 0.000 1.027 124 S CA 1.091 59.056 58.200 -0.391 0.000 0.965 124 S CB 0.038 63.024 63.200 -0.358 0.000 0.812 124 S HN 0.200 nan 8.310 nan 0.000 0.482 125 M N 0.939 120.243 119.600 -0.493 0.000 2.191 125 M HA 0.145 4.802 4.480 0.296 0.000 0.262 125 M C -1.544 174.538 176.300 -0.364 0.000 1.083 125 M CA 0.395 55.435 55.300 -0.434 0.000 1.154 125 M CB -1.172 31.177 32.600 -0.418 0.000 1.344 125 M HN 0.144 nan 8.290 nan 0.000 0.431 126 P HA -0.028 nan 4.420 nan 0.000 0.269 126 P C -1.121 175.956 177.300 -0.372 0.000 1.211 126 P CA 0.044 63.010 63.100 -0.223 0.000 0.781 126 P CB 0.178 31.890 31.700 0.020 0.000 0.877 127 V N -0.756 119.087 119.914 -0.118 0.000 2.408 127 V HA 0.376 4.673 4.120 0.296 0.000 0.267 127 V C -0.998 175.209 176.094 0.187 0.000 1.047 127 V CA -0.571 61.700 62.300 -0.048 0.000 0.937 127 V CB -0.137 31.694 31.823 0.013 0.000 0.999 127 V HN 0.337 nan 8.190 nan 0.000 0.472 128 W N 3.435 124.739 121.300 0.006 0.000 2.318 128 W HA 0.616 5.453 4.660 0.295 0.000 0.315 128 W C 0.317 176.919 176.519 0.138 0.000 1.033 128 W CA -0.978 56.393 57.345 0.044 0.000 1.275 128 W CB 0.773 30.228 29.460 -0.009 0.000 1.250 128 W HN 0.618 nan 8.180 nan 0.000 0.421 129 E N 1.452 121.863 120.200 0.353 0.000 2.405 129 E HA 0.060 4.587 4.350 0.296 0.000 0.253 129 E C 0.453 177.226 176.600 0.288 0.000 1.257 129 E CA 0.023 56.577 56.400 0.257 0.000 0.960 129 E CB 0.682 30.489 29.700 0.178 0.000 1.077 129 E HN 0.367 nan 8.360 nan 0.000 0.512 130 D N -0.494 120.010 120.400 0.173 0.000 3.006 130 D HA -0.172 4.646 4.640 0.296 0.000 0.208 130 D C 0.227 176.566 176.300 0.065 0.000 1.116 130 D CA 1.777 55.837 54.000 0.100 0.000 0.998 130 D CB -0.199 40.645 40.800 0.074 0.000 1.124 130 D HN 0.414 nan 8.370 nan 0.000 0.413 139 Q N 2.092 121.898 119.800 0.010 0.000 2.507 139 Q HA 0.126 4.643 4.340 0.296 0.000 0.248 139 Q C -1.379 174.633 176.000 0.020 0.000 0.941 139 Q CA -0.263 55.555 55.803 0.025 0.000 1.003 139 Q CB 2.048 30.805 28.738 0.032 0.000 1.517 139 Q HN 0.308 nan 8.270 nan 0.000 0.443 140 T N 0.813 115.391 114.554 0.041 0.000 2.856 140 T HA 0.260 4.787 4.350 0.296 0.000 0.306 140 T C -1.872 172.854 174.700 0.044 0.000 1.062 140 T CA -0.945 61.180 62.100 0.041 0.000 1.083 140 T CB 0.579 69.489 68.868 0.070 0.000 0.984 140 T HN 0.386 nan 8.240 nan 0.000 0.542 141 P HA -0.096 nan 4.420 nan 0.000 0.216 141 P C 1.515 178.881 177.300 0.110 0.000 1.153 141 P CA 1.195 64.293 63.100 -0.003 0.000 0.858 141 P CB 0.060 31.713 31.700 -0.079 0.000 0.789 142 K N -0.168 120.325 120.400 0.155 0.000 2.057 142 K HA -0.201 4.296 4.320 0.296 0.000 0.207 142 K C 2.199 179.003 176.600 0.340 0.000 1.049 142 K CA 1.498 57.951 56.287 0.278 0.000 0.931 142 K CB -0.256 32.423 32.500 0.299 0.000 0.714 142 K HN 0.097 nan 8.250 nan 0.000 0.440 143 Q N -0.230 119.709 119.800 0.232 0.000 2.119 143 Q HA -0.154 4.363 4.340 0.296 0.000 0.201 143 Q C 2.173 178.313 176.000 0.235 0.000 0.972 143 Q CA 1.394 57.319 55.803 0.204 0.000 0.847 143 Q CB -0.058 28.759 28.738 0.133 0.000 0.903 143 Q HN 0.248 nan 8.270 nan 0.000 0.433 144 R N 0.391 121.028 120.500 0.227 0.000 2.073 144 R HA -0.180 4.337 4.340 0.296 0.000 0.234 144 R C 2.137 178.746 176.300 0.515 0.000 1.134 144 R CA 1.170 57.441 56.100 0.286 0.000 0.952 144 R CB -0.241 30.142 30.300 0.138 0.000 0.850 144 R HN 0.209 nan 8.270 nan 0.000 0.433 145 L N 0.866 122.413 121.223 0.539 0.000 2.056 145 L HA -0.093 4.425 4.340 0.296 0.000 0.207 145 L C 2.022 179.218 176.870 0.542 0.000 1.078 145 L CA 1.542 56.712 54.840 0.550 0.000 0.749 145 L CB -0.386 41.919 42.059 0.411 0.000 0.901 145 L HN 0.257 nan 8.230 nan 0.000 0.433 146 L N -0.839 120.705 121.223 0.534 0.000 2.042 146 L HA -0.187 4.330 4.340 0.296 0.000 0.210 146 L C 2.463 179.474 176.870 0.236 0.000 1.076 146 L CA 1.466 56.495 54.840 0.315 0.000 0.749 146 L CB -1.275 40.881 42.059 0.163 0.000 0.893 146 L HN 0.475 nan 8.230 nan 0.000 0.432 147 G N -1.149 107.803 108.800 0.252 0.000 2.421 147 G HA2 -0.327 3.810 3.960 0.296 0.000 0.216 147 G HA3 -0.327 3.810 3.960 0.296 0.000 0.216 147 G C 1.269 176.290 174.900 0.201 0.000 1.171 147 G CA 0.579 45.793 45.100 0.190 0.000 0.775 147 G HN 0.497 nan 8.290 nan 0.000 0.543 148 W N 1.109 122.491 121.300 0.137 0.000 2.355 148 W HA -0.033 4.805 4.660 0.297 0.000 0.309 148 W C 2.398 178.917 176.519 0.000 0.000 1.206 148 W CA 1.420 58.807 57.345 0.071 0.000 1.284 148 W CB -0.136 29.338 29.460 0.023 0.000 1.145 148 W HN 0.172 nan 8.180 nan 0.000 0.502 149 I N 0.265 121.066 120.570 0.385 0.000 2.226 149 I HA -0.328 4.020 4.170 0.296 0.000 0.245 149 I C 2.474 178.573 176.117 -0.029 0.000 1.100 149 I CA 1.697 63.133 61.300 0.227 0.000 1.374 149 I CB -0.708 37.515 38.000 0.372 0.000 1.057 149 I HN 0.063 nan 8.210 nan 0.000 0.413 150 Q N 1.358 121.149 119.800 -0.015 0.000 2.124 150 Q HA -0.249 4.268 4.340 0.296 0.000 0.202 150 Q C 1.829 177.720 176.000 -0.181 0.000 0.977 150 Q CA 2.021 57.768 55.803 -0.093 0.000 0.850 150 Q CB -0.390 28.318 28.738 -0.051 0.000 0.901 150 Q HN 0.423 nan 8.270 nan 0.000 0.429 151 N N -0.605 117.967 118.700 -0.214 0.000 2.223 151 N HA -0.135 4.783 4.740 0.296 0.000 0.185 151 N C 1.257 176.543 175.510 -0.373 0.000 1.016 151 N CA 1.097 53.979 53.050 -0.281 0.000 0.863 151 N CB 0.075 38.389 38.487 -0.289 0.000 0.983 151 N HN 0.029 nan 8.380 nan 0.000 0.429 152 K N 0.228 120.343 120.400 -0.475 0.000 2.103 152 K HA 0.027 4.524 4.320 0.296 0.000 0.204 152 K C 0.517 176.912 176.600 -0.341 0.000 1.052 152 K CA 0.702 56.714 56.287 -0.458 0.000 0.945 152 K CB -0.074 32.087 32.500 -0.565 0.000 0.722 152 K HN 0.513 nan 8.250 nan 0.000 0.443 153 I N -1.049 119.329 120.570 -0.319 0.000 2.750 153 I HA 0.259 4.607 4.170 0.296 0.000 0.279 153 I C -2.157 173.753 176.117 -0.344 0.000 1.206 153 I CA -1.836 59.268 61.300 -0.326 0.000 1.101 153 I CB 1.633 39.436 38.000 -0.328 0.000 1.431 153 I HN -0.253 nan 8.210 nan 0.000 0.551 154 P HA -0.075 nan 4.420 nan 0.000 0.233 154 P C 0.526 177.577 177.300 -0.415 0.000 1.167 154 P CA 1.075 63.871 63.100 -0.506 0.000 0.770 154 P CB -0.018 31.288 31.700 -0.656 0.000 0.837 155 Y N -0.550 119.732 120.300 -0.030 0.000 2.457 155 Y HA 0.318 5.045 4.550 0.296 0.000 0.263 155 Y C 1.261 177.162 175.900 0.002 0.000 1.164 155 Y CA -0.345 57.760 58.100 0.008 0.000 1.274 155 Y CB -0.246 38.255 38.460 0.069 0.000 1.097 155 Y HN -0.162 nan 8.280 nan 0.000 0.523 156 L N 3.128 124.366 121.223 0.024 0.000 2.362 156 L HA 0.451 4.968 4.340 0.296 0.000 0.275 156 L C -2.516 174.297 176.870 -0.096 0.000 0.998 156 L CA -2.237 52.579 54.840 -0.040 0.000 0.820 156 L CB 2.259 44.242 42.059 -0.126 0.000 1.270 156 L HN -0.209 nan 8.230 nan 0.000 0.415 157 P HA 0.155 nan 4.420 nan 0.000 0.275 157 P C -0.888 176.323 177.300 -0.149 0.000 1.276 157 P CA -0.108 62.935 63.100 -0.095 0.000 0.782 157 P CB 0.527 32.187 31.700 -0.066 0.000 0.851 158 I N 4.851 125.328 120.570 -0.155 0.000 2.330 158 I HA 0.155 4.502 4.170 0.296 0.000 0.286 158 I C 1.391 177.419 176.117 -0.149 0.000 1.025 158 I CA -0.122 61.061 61.300 -0.194 0.000 1.197 158 I CB 0.794 38.693 38.000 -0.170 0.000 1.358 158 I HN 0.353 nan 8.210 nan 0.000 0.467 159 T N 1.504 115.962 114.554 -0.160 0.000 3.004 159 T HA 0.217 4.745 4.350 0.296 0.000 0.266 159 T C 0.299 174.904 174.700 -0.159 0.000 0.986 159 T CA -0.252 61.773 62.100 -0.125 0.000 0.902 159 T CB 0.063 68.887 68.868 -0.074 0.000 1.118 159 T HN 0.549 nan 8.240 nan 0.000 0.522 160 N N -0.241 118.330 118.700 -0.214 0.000 2.853 160 N HA 0.523 5.441 4.740 0.296 0.000 0.258 160 N C -1.320 174.090 175.510 -0.166 0.000 1.444 160 N CA -1.237 51.714 53.050 -0.166 0.000 0.837 160 N CB 0.286 38.770 38.487 -0.006 0.000 1.489 160 N HN -0.047 nan 8.380 nan 0.000 0.529 161 F N -0.390 119.739 119.950 0.299 0.000 2.908 161 F HA 0.409 5.114 4.527 0.297 0.000 0.328 161 F C 0.353 176.312 175.800 0.265 0.000 1.211 161 F CA -0.458 57.729 58.000 0.312 0.000 1.291 161 F CB -0.475 38.611 39.000 0.144 0.000 0.962 161 F HN 0.628 nan 8.300 nan 0.000 0.505 162 N N -1.456 117.497 118.700 0.421 0.000 3.458 162 N HA -0.018 4.899 4.740 0.296 0.000 0.228 162 N C 1.444 177.120 175.510 0.277 0.000 1.248 162 N CA -0.111 53.118 53.050 0.298 0.000 1.187 162 N CB -0.354 38.224 38.487 0.153 0.000 1.130 162 N HN -0.088 nan 8.380 nan 0.000 0.812 163 Q N 0.830 120.719 119.800 0.148 0.000 2.170 163 Q HA 0.039 4.557 4.340 0.296 0.000 0.203 163 Q C 0.868 176.878 176.000 0.017 0.000 0.976 163 Q CA 1.417 57.267 55.803 0.078 0.000 0.858 163 Q CB -0.574 28.184 28.738 0.033 0.000 0.907 163 Q HN 0.528 nan 8.270 nan 0.000 0.433 164 N N -1.025 117.632 118.700 -0.072 0.000 2.348 164 N HA -0.177 4.741 4.740 0.296 0.000 0.185 164 N C 0.574 175.750 175.510 -0.556 0.000 1.019 164 N CA 1.111 53.933 53.050 -0.379 0.000 0.880 164 N CB -0.065 38.044 38.487 -0.629 0.000 0.965 164 N HN 0.332 nan 8.380 nan 0.000 0.437 165 W N 0.317 121.648 121.300 0.052 0.000 3.127 165 W HA 0.256 5.094 4.660 0.297 0.000 0.344 165 W C 1.996 178.568 176.519 0.087 0.000 1.151 165 W CA -0.612 56.781 57.345 0.080 0.000 1.765 165 W CB 0.067 29.595 29.460 0.113 0.000 1.085 165 W HN 0.036 nan 8.180 nan 0.000 0.596 166 Q N 1.400 121.323 119.800 0.204 0.000 2.167 166 Q HA -0.207 4.311 4.340 0.296 0.000 0.202 166 Q C 1.505 177.585 176.000 0.133 0.000 0.970 166 Q CA 1.969 57.868 55.803 0.159 0.000 0.855 166 Q CB -0.025 28.777 28.738 0.107 0.000 0.911 166 Q HN 0.289 nan 8.270 nan 0.000 0.438 167 D N -2.122 118.351 120.400 0.121 0.000 2.340 167 D HA 0.055 4.872 4.640 0.296 0.000 0.220 167 D C 1.086 177.499 176.300 0.190 0.000 1.039 167 D CA 0.862 54.940 54.000 0.129 0.000 0.866 167 D CB 0.011 40.877 40.800 0.110 0.000 0.913 167 D HN 0.376 nan 8.370 nan 0.000 0.523 168 G N 0.560 109.497 108.800 0.229 0.000 2.184 168 G HA2 -0.416 3.721 3.960 0.296 0.000 0.264 168 G HA3 -0.416 3.721 3.960 0.296 0.000 0.264 168 G C 1.144 176.306 174.900 0.436 0.000 0.975 168 G CA 0.659 45.943 45.100 0.307 0.000 0.642 168 G HN 0.476 nan 8.290 nan 0.000 0.536 169 K N 0.220 120.839 120.400 0.365 0.000 2.137 169 K HA 0.434 4.932 4.320 0.296 0.000 0.202 169 K C 2.963 179.616 176.600 0.088 0.000 1.052 169 K CA 0.948 57.464 56.287 0.381 0.000 0.961 169 K CB -0.159 32.568 32.500 0.379 0.000 0.741 169 K HN 0.445 nan 8.250 nan 0.000 0.452 170 A N 1.716 124.512 122.820 -0.039 0.000 1.940 170 A HA -0.150 4.348 4.320 0.296 0.000 0.219 170 A C 2.110 179.686 177.584 -0.013 0.000 1.176 170 A CA 1.282 53.144 52.037 -0.291 0.000 0.631 170 A CB -0.687 17.845 19.000 -0.779 0.000 0.814 170 A HN 0.146 nan 8.150 nan 0.000 0.446 171 L N -0.796 120.616 121.223 0.315 0.000 2.017 171 L HA -0.152 4.366 4.340 0.296 0.000 0.208 171 L C 2.888 179.872 176.870 0.191 0.000 1.073 171 L CA 1.205 56.264 54.840 0.364 0.000 0.745 171 L CB -0.929 41.388 42.059 0.430 0.000 0.894 171 L HN 0.489 nan 8.230 nan 0.000 0.432 172 G N -0.428 108.489 108.800 0.194 0.000 2.446 172 G HA2 -0.301 3.836 3.960 0.296 0.000 0.217 172 G HA3 -0.301 3.836 3.960 0.296 0.000 0.217 172 G C 1.757 176.378 174.900 -0.465 0.000 1.168 172 G CA 0.930 46.000 45.100 -0.049 0.000 0.771 172 G HN 0.484 nan 8.290 nan 0.000 0.551 173 A N 0.287 122.518 122.820 -0.983 0.000 1.908 173 A HA 0.029 4.527 4.320 0.296 0.000 0.218 173 A C 2.379 179.555 177.584 -0.681 0.000 1.181 173 A CA 1.809 52.892 52.037 -1.591 0.000 0.627 173 A CB -0.479 17.309 19.000 -2.020 0.000 0.818 173 A HN 0.460 nan 8.150 nan 0.000 0.445 174 L N -0.046 120.952 121.223 -0.376 0.000 2.017 174 L HA -0.105 4.413 4.340 0.296 0.000 0.208 174 L C 2.409 179.215 176.870 -0.106 0.000 1.073 174 L CA 2.002 56.708 54.840 -0.222 0.000 0.745 174 L CB -0.613 41.319 42.059 -0.212 0.000 0.894 174 L HN 0.157 nan 8.230 nan 0.000 0.432 175 V N -0.326 119.586 119.914 -0.003 0.000 2.343 175 V HA -0.285 4.013 4.120 0.296 0.000 0.247 175 V C 2.270 178.421 176.094 0.094 0.000 1.051 175 V CA 2.009 64.412 62.300 0.173 0.000 1.036 175 V CB -0.725 31.264 31.823 0.276 0.000 0.654 175 V HN 0.516 nan 8.190 nan 0.000 0.451 176 D N -0.600 119.798 120.400 -0.003 0.000 2.149 176 D HA -0.151 4.667 4.640 0.296 0.000 0.201 176 D C 2.369 178.669 176.300 -0.001 0.000 0.972 176 D CA 1.289 55.298 54.000 0.014 0.000 0.835 176 D CB -0.056 40.776 40.800 0.052 0.000 0.966 176 D HN 0.316 nan 8.370 nan 0.000 0.476 177 S N -1.235 114.426 115.700 -0.065 0.000 2.382 177 S HA -0.165 4.483 4.470 0.296 0.000 0.228 177 S C 2.119 176.706 174.600 -0.021 0.000 1.027 177 S CA 1.277 59.440 58.200 -0.062 0.000 0.991 177 S CB -0.645 62.467 63.200 -0.146 0.000 0.823 177 S HN 0.487 nan 8.310 nan 0.000 0.469 178 C N 1.096 120.414 119.300 0.030 0.000 2.440 178 C HA 0.442 5.079 4.460 0.296 0.000 0.278 178 C C 1.475 176.511 174.990 0.077 0.000 1.295 178 C CA 0.366 59.443 59.018 0.099 0.000 1.738 178 C CB -1.198 26.677 27.740 0.224 0.000 1.987 178 C HN 0.710 nan 8.230 nan 0.000 0.492 179 A N -0.004 122.851 122.820 0.058 0.000 2.872 179 A HA 0.535 5.032 4.320 0.296 0.000 0.305 179 A C -2.990 174.591 177.584 -0.004 0.000 1.171 179 A CA -0.699 51.352 52.037 0.024 0.000 0.782 179 A CB 0.185 19.198 19.000 0.023 0.000 1.329 179 A HN 0.167 nan 8.150 nan 0.000 0.432 180 P HA 0.318 nan 4.420 nan 0.000 0.261 180 P C 1.230 178.516 177.300 -0.023 0.000 1.183 180 P CA 2.213 65.318 63.100 0.008 0.000 0.761 180 P CB 0.853 32.563 31.700 0.017 0.000 0.785 181 G N 2.109 110.901 108.800 -0.013 0.000 2.316 181 G HA2 -0.224 3.914 3.960 0.296 0.000 0.203 181 G HA3 -0.224 3.914 3.960 0.296 0.000 0.203 181 G C 0.830 175.690 174.900 -0.066 0.000 0.999 181 G CA -0.025 45.047 45.100 -0.047 0.000 0.649 181 G HN 0.448 nan 8.290 nan 0.000 0.489 182 L N -0.250 120.936 121.223 -0.061 0.000 2.072 182 L HA 0.147 4.665 4.340 0.296 0.000 0.205 182 L C 1.250 178.196 176.870 0.127 0.000 1.079 182 L CA 1.538 56.359 54.840 -0.032 0.000 0.752 182 L CB -0.027 42.030 42.059 -0.005 0.000 0.906 182 L HN 0.414 nan 8.230 nan 0.000 0.436 183 C N -0.257 119.135 119.300 0.155 0.000 3.359 183 C HA 0.234 4.872 4.460 0.296 0.000 0.194 183 C C -1.055 174.037 174.990 0.170 0.000 1.659 183 C CA -0.813 58.349 59.018 0.240 0.000 1.338 183 C CB 0.231 28.124 27.740 0.255 0.000 2.109 183 C HN 0.223 nan 8.230 nan 0.000 0.518 184 P HA -0.094 nan 4.420 nan 0.000 0.219 184 P C 0.691 177.969 177.300 -0.037 0.000 1.150 184 P CA 1.681 64.828 63.100 0.078 0.000 0.814 184 P CB 0.146 31.872 31.700 0.044 0.000 0.787 185 D N -0.711 119.656 120.400 -0.056 0.000 2.395 185 D HA -0.073 4.745 4.640 0.296 0.000 0.226 185 D C 1.800 177.755 176.300 -0.574 0.000 1.146 185 D CA -0.536 53.352 54.000 -0.186 0.000 0.830 185 D CB -1.320 39.510 40.800 0.049 0.000 0.958 185 D HN 0.376 nan 8.370 nan 0.000 0.501 186 W N 1.263 122.050 121.300 -0.855 0.000 2.325 186 W HA -0.109 4.729 4.660 0.296 0.000 0.299 186 W C 1.001 177.029 176.519 -0.819 0.000 1.215 186 W CA 0.546 56.924 57.345 -1.611 0.000 1.244 186 W CB -0.737 28.020 29.460 -1.171 0.000 1.140 186 W HN 0.013 nan 8.180 nan 0.000 0.523 187 E N 0.950 120.277 120.200 -1.455 0.000 2.204 187 E HA -0.141 4.386 4.350 0.296 0.000 0.194 187 E C 2.296 178.616 176.600 -0.466 0.000 0.989 187 E CA 1.753 57.454 56.400 -1.165 0.000 0.824 187 E CB -0.060 28.826 29.700 -1.357 0.000 0.756 187 E HN 0.353 nan 8.360 nan 0.000 0.477 188 S N -0.625 114.868 115.700 -0.345 0.000 2.575 188 S HA 0.013 4.660 4.470 0.296 0.000 0.215 188 S C 0.375 175.052 174.600 0.129 0.000 0.966 188 S CA -0.633 57.509 58.200 -0.096 0.000 0.911 188 S CB -0.188 62.965 63.200 -0.080 0.000 0.780 188 S HN 0.095 nan 8.310 nan 0.000 0.514 189 W N 2.882 124.173 121.300 -0.015 0.000 2.148 189 W HA 0.365 5.202 4.660 0.295 0.000 0.347 189 W C 0.493 177.031 176.519 0.032 0.000 1.288 189 W CA -1.224 56.145 57.345 0.040 0.000 1.252 189 W CB -0.111 29.413 29.460 0.106 0.000 1.156 189 W HN 0.149 nan 8.180 nan 0.000 0.580 190 D N 3.860 124.406 120.400 0.243 0.000 2.325 190 D HA 0.111 4.928 4.640 0.296 0.000 0.251 190 D C -1.131 175.253 176.300 0.139 0.000 1.196 190 D CA -2.052 52.029 54.000 0.135 0.000 0.866 190 D CB 1.381 42.222 40.800 0.069 0.000 1.101 190 D HN -0.018 nan 8.370 nan 0.000 0.476 191 P HA -0.124 nan 4.420 nan 0.000 0.225 191 P C 0.710 178.057 177.300 0.079 0.000 1.148 191 P CA 0.731 63.902 63.100 0.118 0.000 0.779 191 P CB 0.499 32.254 31.700 0.092 0.000 0.780 192 Q N -0.412 119.423 119.800 0.057 0.000 2.280 192 Q HA 0.083 4.600 4.340 0.296 0.000 0.202 192 Q C 0.434 176.449 176.000 0.024 0.000 0.903 192 Q CA 0.520 56.345 55.803 0.035 0.000 0.948 192 Q CB 0.317 29.070 28.738 0.025 0.000 1.058 192 Q HN 0.283 nan 8.270 nan 0.000 0.493 193 K N 0.971 121.387 120.400 0.027 0.000 3.122 193 K HA 0.212 4.709 4.320 0.296 0.000 0.193 193 K C -1.974 174.625 176.600 -0.001 0.000 1.141 193 K CA -1.406 54.879 56.287 -0.003 0.000 0.975 193 K CB 1.345 33.825 32.500 -0.032 0.000 1.173 193 K HN -0.032 nan 8.250 nan 0.000 0.546 194 P HA -0.116 nan 4.420 nan 0.000 0.216 194 P C 1.548 178.866 177.300 0.031 0.000 1.153 194 P CA 0.712 63.844 63.100 0.054 0.000 0.848 194 P CB 0.337 32.075 31.700 0.062 0.000 0.787 195 V N 1.285 121.204 119.914 0.009 0.000 2.295 195 V HA -0.221 4.076 4.120 0.296 0.000 0.246 195 V C 2.326 178.401 176.094 -0.032 0.000 1.049 195 V CA 2.355 64.654 62.300 -0.000 0.000 1.024 195 V CB -1.388 30.433 31.823 -0.003 0.000 0.648 195 V HN 0.045 nan 8.190 nan 0.000 0.447 196 D N 0.199 120.558 120.400 -0.069 0.000 2.104 196 D HA -0.148 4.669 4.640 0.296 0.000 0.194 196 D C 2.071 178.225 176.300 -0.242 0.000 0.994 196 D CA 1.335 55.252 54.000 -0.138 0.000 0.830 196 D CB -0.448 40.253 40.800 -0.165 0.000 0.959 196 D HN 0.394 nan 8.370 nan 0.000 0.452 197 N N 0.797 119.338 118.700 -0.265 0.000 2.043 197 N HA -0.132 4.786 4.740 0.296 0.000 0.193 197 N C 1.776 177.250 175.510 -0.061 0.000 1.037 197 N CA 1.506 54.331 53.050 -0.375 0.000 0.851 197 N CB -0.586 37.910 38.487 0.016 0.000 1.027 197 N HN 0.149 nan 8.380 nan 0.000 0.422 198 A N 1.216 124.070 122.820 0.056 0.000 1.902 198 A HA -0.136 4.362 4.320 0.296 0.000 0.217 198 A C 2.294 179.929 177.584 0.085 0.000 1.181 198 A CA 1.459 53.569 52.037 0.121 0.000 0.623 198 A CB -0.524 18.535 19.000 0.098 0.000 0.818 198 A HN 0.266 nan 8.150 nan 0.000 0.443 199 R N -0.480 120.034 120.500 0.025 0.000 2.073 199 R HA -0.196 4.321 4.340 0.296 0.000 0.234 199 R C 2.200 178.532 176.300 0.052 0.000 1.134 199 R CA 1.886 58.002 56.100 0.026 0.000 0.952 199 R CB -0.247 30.050 30.300 -0.004 0.000 0.850 199 R HN 0.526 nan 8.270 nan 0.000 0.433 200 E N 0.489 120.692 120.200 0.006 0.000 2.038 200 E HA -0.163 4.364 4.350 0.296 0.000 0.195 200 E C 1.685 178.411 176.600 0.210 0.000 1.000 200 E CA 1.972 58.406 56.400 0.056 0.000 0.803 200 E CB -0.332 29.317 29.700 -0.085 0.000 0.750 200 E HN 0.422 nan 8.360 nan 0.000 0.448 201 A N 0.271 123.266 122.820 0.291 0.000 1.877 201 A HA -0.181 4.317 4.320 0.296 0.000 0.216 201 A C 2.373 180.168 177.584 0.353 0.000 1.186 201 A CA 2.146 54.427 52.037 0.406 0.000 0.620 201 A CB -0.615 18.672 19.000 0.478 0.000 0.822 201 A HN 0.391 nan 8.150 nan 0.000 0.443 202 M N -1.667 118.107 119.600 0.291 0.000 2.254 202 M HA -0.131 4.526 4.480 0.296 0.000 0.265 202 M C 2.390 178.825 176.300 0.224 0.000 1.066 202 M CA 1.635 57.108 55.300 0.289 0.000 1.123 202 M CB -0.172 32.517 32.600 0.149 0.000 1.388 202 M HN 0.465 nan 8.290 nan 0.000 0.425 203 Q N 0.435 120.340 119.800 0.174 0.000 2.079 203 Q HA -0.143 4.374 4.340 0.296 0.000 0.200 203 Q C 2.067 178.177 176.000 0.184 0.000 0.974 203 Q CA 1.578 57.463 55.803 0.137 0.000 0.840 203 Q CB -0.080 28.718 28.738 0.100 0.000 0.898 203 Q HN 0.374 nan 8.270 nan 0.000 0.430 204 Q N -0.455 119.512 119.800 0.277 0.000 2.061 204 Q HA -0.119 4.398 4.340 0.296 0.000 0.204 204 Q C 1.999 178.243 176.000 0.407 0.000 0.984 204 Q CA 1.641 57.700 55.803 0.426 0.000 0.846 204 Q CB -0.576 28.410 28.738 0.413 0.000 0.902 204 Q HN 0.490 nan 8.270 nan 0.000 0.421 205 A N 1.274 124.291 122.820 0.327 0.000 1.933 205 A HA -0.211 4.286 4.320 0.296 0.000 0.218 205 A C 1.951 179.606 177.584 0.119 0.000 1.175 205 A CA 1.839 54.026 52.037 0.250 0.000 0.628 205 A CB -0.495 18.695 19.000 0.318 0.000 0.814 205 A HN 0.320 nan 8.150 nan 0.000 0.444 206 D N 0.010 120.479 120.400 0.116 0.000 2.084 206 D HA -0.139 4.678 4.640 0.296 0.000 0.196 206 D C 1.254 177.538 176.300 -0.027 0.000 0.985 206 D CA 1.499 55.521 54.000 0.036 0.000 0.826 206 D CB -0.271 40.558 40.800 0.049 0.000 0.978 206 D HN 0.333 nan 8.370 nan 0.000 0.456 207 D N -0.948 119.413 120.400 -0.065 0.000 2.117 207 D HA -0.120 4.697 4.640 0.296 0.000 0.198 207 D C 1.938 177.997 176.300 -0.402 0.000 0.982 207 D CA 0.869 54.690 54.000 -0.300 0.000 0.828 207 D CB -0.380 40.142 40.800 -0.464 0.000 0.967 207 D HN 0.463 nan 8.370 nan 0.000 0.464 208 W N -0.149 121.173 121.300 0.036 0.000 2.699 208 W HA 0.302 5.139 4.660 0.296 0.000 0.265 208 W C 1.772 178.301 176.519 0.017 0.000 1.210 208 W CA -0.185 57.181 57.345 0.035 0.000 1.414 208 W CB 0.057 29.551 29.460 0.058 0.000 1.043 208 W HN -0.190 nan 8.180 nan 0.000 0.599 209 L N 0.462 121.811 121.223 0.209 0.000 2.667 209 L HA 0.404 4.922 4.340 0.296 0.000 0.232 209 L C 1.527 178.382 176.870 -0.024 0.000 1.138 209 L CA 0.434 55.331 54.840 0.094 0.000 0.921 209 L CB -0.566 41.540 42.059 0.079 0.000 1.180 209 L HN 0.198 nan 8.230 nan 0.000 0.487 210 G N 1.231 110.013 108.800 -0.030 0.000 2.258 210 G HA2 -0.260 3.877 3.960 0.296 0.000 0.274 210 G HA3 -0.260 3.877 3.960 0.296 0.000 0.274 210 G C 0.150 174.968 174.900 -0.137 0.000 1.021 210 G CA 0.229 45.282 45.100 -0.078 0.000 0.798 210 G HN 0.173 nan 8.290 nan 0.000 0.507 211 V N 1.859 121.667 119.914 -0.176 0.000 2.334 211 V HA 0.340 4.637 4.120 0.296 0.000 0.267 211 V C -1.439 174.606 176.094 -0.083 0.000 1.040 211 V CA -1.557 60.578 62.300 -0.275 0.000 0.866 211 V CB 1.329 32.772 31.823 -0.635 0.000 1.019 211 V HN 0.160 nan 8.190 nan 0.000 0.468 212 P HA 0.152 nan 4.420 nan 0.000 0.271 212 P C -0.421 176.996 177.300 0.194 0.000 1.218 212 P CA -0.211 62.913 63.100 0.040 0.000 0.780 212 P CB 0.400 32.098 31.700 -0.003 0.000 0.901 213 Q N 1.442 121.337 119.800 0.158 0.000 3.027 213 Q HA 0.078 4.596 4.340 0.296 0.000 0.260 213 Q C 1.180 177.256 176.000 0.126 0.000 1.379 213 Q CA -0.290 55.601 55.803 0.147 0.000 1.038 213 Q CB -0.202 28.567 28.738 0.052 0.000 1.578 213 Q HN 0.355 nan 8.270 nan 0.000 0.571 214 V N -1.056 118.999 119.914 0.236 0.000 2.759 214 V HA 0.010 4.307 4.120 0.296 0.000 0.256 214 V C 0.937 177.139 176.094 0.179 0.000 1.080 214 V CA 1.024 63.462 62.300 0.231 0.000 1.101 214 V CB -0.213 31.811 31.823 0.335 0.000 0.698 214 V HN 0.501 nan 8.190 nan 0.000 0.477 215 I N 1.114 121.738 120.570 0.090 0.000 2.693 215 I HA 0.549 4.896 4.170 0.296 0.000 0.303 215 I C 0.386 176.437 176.117 -0.110 0.000 1.025 215 I CA -0.379 60.913 61.300 -0.013 0.000 1.086 215 I CB 2.282 40.258 38.000 -0.039 0.000 1.268 215 I HN 0.347 nan 8.210 nan 0.000 0.440 216 T N 2.495 117.012 114.554 -0.061 0.000 2.934 216 T HA 0.452 4.979 4.350 0.296 0.000 0.283 216 T C -2.101 172.562 174.700 -0.062 0.000 1.005 216 T CA -1.676 60.391 62.100 -0.054 0.000 1.041 216 T CB 1.577 70.438 68.868 -0.011 0.000 1.042 216 T HN 0.334 nan 8.240 nan 0.000 0.505 217 P HA -0.121 nan 4.420 nan 0.000 0.216 217 P C 1.550 178.861 177.300 0.018 0.000 1.153 217 P CA 1.124 64.217 63.100 -0.013 0.000 0.858 217 P CB 0.089 31.790 31.700 0.002 0.000 0.789 218 E N -0.251 119.963 120.200 0.024 0.000 2.153 218 E HA -0.193 4.334 4.350 0.296 0.000 0.194 218 E C 1.923 178.574 176.600 0.085 0.000 0.988 218 E CA 1.113 57.542 56.400 0.048 0.000 0.811 218 E CB -0.281 29.446 29.700 0.044 0.000 0.746 218 E HN 0.489 nan 8.360 nan 0.000 0.466 219 E N 0.741 120.978 120.200 0.061 0.000 2.046 219 E HA -0.076 4.451 4.350 0.296 0.000 0.190 219 E C 2.200 178.856 176.600 0.093 0.000 0.982 219 E CA 0.398 56.842 56.400 0.073 0.000 0.800 219 E CB -0.050 29.663 29.700 0.023 0.000 0.756 219 E HN 0.160 nan 8.360 nan 0.000 0.449 220 I N 1.365 121.965 120.570 0.050 0.000 2.493 220 I HA -0.188 4.160 4.170 0.296 0.000 0.254 220 I C 1.919 178.114 176.117 0.131 0.000 1.160 220 I CA 0.885 62.221 61.300 0.060 0.000 1.445 220 I CB 0.158 38.148 38.000 -0.016 0.000 1.086 220 I HN 0.126 nan 8.210 nan 0.000 0.433 221 I N -2.623 118.024 120.570 0.128 0.000 3.793 221 I HA 0.085 4.432 4.170 0.296 0.000 0.315 221 I C 1.226 177.419 176.117 0.126 0.000 1.275 221 I CA 0.092 61.473 61.300 0.135 0.000 1.214 221 I CB -0.859 37.205 38.000 0.105 0.000 1.018 221 I HN 0.033 nan 8.210 nan 0.000 0.439 222 H N 4.836 123.944 119.070 0.064 0.000 3.034 222 H HA 0.077 4.811 4.556 0.297 0.000 0.324 222 H C -1.452 173.916 175.328 0.066 0.000 1.015 222 H CA -1.133 54.950 56.048 0.057 0.000 1.429 222 H CB 1.239 31.032 29.762 0.051 0.000 1.429 222 H HN 0.091 nan 8.280 nan 0.000 0.585 223 P HA -0.143 nan 4.420 nan 0.000 0.221 223 P C 0.740 178.156 177.300 0.194 0.000 1.145 223 P CA 1.270 64.409 63.100 0.065 0.000 0.795 223 P CB 0.381 32.059 31.700 -0.037 0.000 0.775 224 D N -0.812 119.846 120.400 0.430 0.000 2.340 224 D HA 0.020 4.838 4.640 0.296 0.000 0.217 224 D C 0.192 176.619 176.300 0.212 0.000 1.081 224 D CA -0.338 53.845 54.000 0.304 0.000 0.842 224 D CB -0.190 40.808 40.800 0.330 0.000 0.934 224 D HN -0.190 nan 8.370 nan 0.000 0.511 225 V N 1.866 121.907 119.914 0.211 0.000 2.788 225 V HA 0.043 4.340 4.120 0.296 0.000 0.307 225 V C 0.106 176.223 176.094 0.037 0.000 1.069 225 V CA -0.038 62.336 62.300 0.124 0.000 1.173 225 V CB 0.660 32.567 31.823 0.140 0.000 0.925 225 V HN 0.278 nan 8.190 nan 0.000 0.492 226 D N 4.455 124.837 120.400 -0.030 0.000 2.253 226 D HA 0.171 4.989 4.640 0.296 0.000 0.249 226 D C 0.538 176.768 176.300 -0.116 0.000 1.049 226 D CA -0.539 53.337 54.000 -0.208 0.000 0.929 226 D CB 1.464 42.018 40.800 -0.410 0.000 1.176 226 D HN 0.637 nan 8.370 nan 0.000 0.437 227 E N 0.126 120.239 120.200 -0.144 0.000 2.110 227 E HA -0.182 4.345 4.350 0.296 0.000 0.193 227 E C 1.681 178.276 176.600 -0.008 0.000 0.988 227 E CA 0.967 57.380 56.400 0.023 0.000 0.804 227 E CB -0.144 29.625 29.700 0.115 0.000 0.745 227 E HN 0.591 nan 8.360 nan 0.000 0.458 228 H N -0.185 118.674 119.070 -0.351 0.000 2.353 228 H HA -0.058 4.675 4.556 0.295 0.000 0.300 228 H C 2.454 177.735 175.328 -0.077 0.000 1.090 228 H CA 0.875 56.578 56.048 -0.575 0.000 1.327 228 H CB 0.177 29.314 29.762 -1.042 0.000 1.383 228 H HN 0.031 nan 8.280 nan 0.000 0.508 229 S N 0.229 115.976 115.700 0.078 0.000 2.370 229 S HA -0.138 4.509 4.470 0.296 0.000 0.226 229 S C 2.446 177.130 174.600 0.141 0.000 1.033 229 S CA 1.158 59.436 58.200 0.129 0.000 1.011 229 S CB -0.218 63.001 63.200 0.031 0.000 0.852 229 S HN 0.138 nan 8.310 nan 0.000 0.457 230 V N 1.857 121.818 119.914 0.077 0.000 2.358 230 V HA -0.152 4.146 4.120 0.296 0.000 0.246 230 V C 2.192 178.277 176.094 -0.015 0.000 1.047 230 V CA 1.605 63.934 62.300 0.048 0.000 1.035 230 V CB -0.652 31.191 31.823 0.033 0.000 0.658 230 V HN 0.456 nan 8.190 nan 0.000 0.452 231 M N -0.193 119.328 119.600 -0.131 0.000 2.159 231 M HA -0.176 4.481 4.480 0.296 0.000 0.263 231 M C 2.261 178.541 176.300 -0.033 0.000 1.063 231 M CA 2.106 57.225 55.300 -0.301 0.000 1.110 231 M CB -0.788 31.642 32.600 -0.284 0.000 1.374 231 M HN 0.370 nan 8.290 nan 0.000 0.411 232 T N -0.432 114.208 114.554 0.144 0.000 2.684 232 T HA -0.222 4.305 4.350 0.296 0.000 0.267 232 T C 1.527 176.350 174.700 0.204 0.000 1.036 232 T CA 1.634 63.833 62.100 0.165 0.000 1.148 232 T CB -0.503 68.523 68.868 0.263 0.000 0.863 232 T HN 0.416 nan 8.240 nan 0.000 0.436 233 Y N 1.624 121.985 120.300 0.102 0.000 2.133 233 Y HA 0.044 4.771 4.550 0.295 0.000 0.287 233 Y C 2.017 177.988 175.900 0.118 0.000 1.134 233 Y CA 1.016 59.182 58.100 0.110 0.000 1.133 233 Y CB -0.552 37.962 38.460 0.089 0.000 0.987 233 Y HN 0.096 nan 8.280 nan 0.000 0.502 234 L N 0.109 121.288 121.223 -0.072 0.000 2.201 234 L HA -0.170 4.347 4.340 0.296 0.000 0.212 234 L C 2.623 179.422 176.870 -0.120 0.000 1.105 234 L CA 1.362 56.125 54.840 -0.128 0.000 0.775 234 L CB -0.825 41.129 42.059 -0.176 0.000 0.913 234 L HN 0.385 nan 8.230 nan 0.000 0.440 235 S N -0.707 114.914 115.700 -0.132 0.000 2.465 235 S HA -0.237 4.411 4.470 0.296 0.000 0.241 235 S C 1.748 176.229 174.600 -0.199 0.000 1.000 235 S CA 0.931 59.039 58.200 -0.152 0.000 0.964 235 S CB -0.305 62.896 63.200 0.001 0.000 0.763 235 S HN 0.530 nan 8.310 nan 0.000 0.512 236 Q N -0.412 119.277 119.800 -0.185 0.000 2.297 236 Q HA 0.061 4.579 4.340 0.296 0.000 0.204 236 Q C 1.446 177.202 176.000 -0.406 0.000 0.962 236 Q CA 1.189 56.836 55.803 -0.259 0.000 0.879 236 Q CB -0.320 28.228 28.738 -0.318 0.000 0.947 236 Q HN 0.674 nan 8.270 nan 0.000 0.462 237 F N 1.009 120.656 119.950 -0.504 0.000 2.113 237 F HA -0.073 4.631 4.527 0.296 0.000 0.297 237 F C -0.740 174.607 175.800 -0.755 0.000 1.103 237 F CA 0.610 58.321 58.000 -0.482 0.000 1.248 237 F CB -1.141 37.664 39.000 -0.324 0.000 0.999 237 F HN 0.046 nan 8.300 nan 0.000 0.475 238 P HA -0.113 nan 4.420 nan 0.000 0.261 238 P C -0.583 176.255 177.300 -0.771 0.000 1.297 238 P CA 0.890 62.912 63.100 -1.796 0.000 0.757 238 P CB -0.388 29.256 31.700 -3.427 0.000 1.149 239 K N 0.117 120.289 120.400 -0.380 0.000 2.296 239 K HA 0.580 5.078 4.320 0.296 0.000 0.257 239 K C 0.893 177.463 176.600 -0.050 0.000 1.088 239 K CA 0.020 56.239 56.287 -0.113 0.000 0.980 239 K CB -0.138 32.314 32.500 -0.080 0.000 1.430 239 K HN -0.047 nan 8.250 nan 0.000 0.441 240 A N 1.582 124.418 122.820 0.026 0.000 2.758 240 A HA -0.246 4.251 4.320 0.296 0.000 0.221 240 A C 1.397 179.050 177.584 0.115 0.000 0.680 240 A CA 0.858 52.935 52.037 0.066 0.000 1.457 240 A CB -1.231 17.790 19.000 0.034 0.000 1.235 240 A HN 0.438 nan 8.150 nan 0.000 0.682 241 K N 0.247 120.728 120.400 0.135 0.000 2.288 241 K HA 0.258 4.755 4.320 0.296 0.000 0.201 241 K C 0.988 177.797 176.600 0.347 0.000 1.048 241 K CA 0.921 57.343 56.287 0.226 0.000 0.956 241 K CB -0.732 31.929 32.500 0.269 0.000 0.746 241 K HN 0.799 nan 8.250 nan 0.000 0.461 242 L N 0.000 121.549 121.223 0.543 0.000 2.949 242 L HA 0.000 4.517 4.340 0.296 0.000 0.249 242 L CA 0.000 55.165 54.840 0.541 0.000 0.813 242 L CB 0.000 42.254 42.059 0.324 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502