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 1zth_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLKKIESYLD KLRIKEKDGE ERKIYAEVLD GRTLKTLYKL SAKGYITAXG DATA SEQUENCE GVISTGKEAN VFYADGVFDG KPVAXAVKIY RIXXXXXXXX DEYLYGDERF DATA SEQUENCE DXXXXXPKEK VFIWTEKEFR NLERAKEAGV SVPQPYTYXK NVLLXEFIGE DATA SEQUENCE DELPAPTLVE LGRELKELDV EGIFNDVVEN VKRLYQEAEL VHADLSEYNI DATA SEQUENCE XYIDKVYFID XGQAVTLRHP XAESYLERDV RNIIRFFSKY GVKADFEEXL DATA SEQUENCE KEVKGE 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.325 176.300 0.042 0.000 2.045 3 D CA 0.000 54.025 54.000 0.041 0.000 0.868 3 D CB 0.000 40.830 40.800 0.050 0.000 0.688 4 L N 0.458 121.699 121.223 0.031 0.000 2.042 4 L HA 0.329 4.667 4.340 -0.003 0.000 0.210 4 L C 3.117 179.999 176.870 0.020 0.000 1.076 4 L CA 3.824 58.681 54.840 0.028 0.000 0.749 4 L CB -2.126 39.946 42.059 0.021 0.000 0.893 4 L HN 0.966 nan 8.230 nan 0.000 0.432 5 K N 0.075 120.480 120.400 0.009 0.000 2.097 5 K HA -0.044 4.274 4.320 -0.003 0.000 0.205 5 K C 2.616 179.203 176.600 -0.022 0.000 1.050 5 K CA 2.602 58.883 56.287 -0.009 0.000 0.938 5 K CB -1.372 31.119 32.500 -0.014 0.000 0.718 5 K HN 0.891 nan 8.250 nan 0.000 0.442 6 K N 1.135 121.533 120.400 -0.003 0.000 2.026 6 K HA 0.039 4.357 4.320 -0.003 0.000 0.208 6 K C 2.151 178.785 176.600 0.055 0.000 1.048 6 K CA 1.473 57.758 56.287 -0.005 0.000 0.929 6 K CB -0.748 31.791 32.500 0.065 0.000 0.713 6 K HN 0.376 nan 8.250 nan 0.000 0.439 7 I N 1.866 122.493 120.570 0.095 0.000 2.118 7 I HA -0.250 3.919 4.170 -0.003 0.000 0.241 7 I C 2.378 178.536 176.117 0.068 0.000 1.070 7 I CA 1.532 62.903 61.300 0.118 0.000 1.327 7 I CB -1.195 36.858 38.000 0.088 0.000 1.034 7 I HN 0.416 nan 8.210 nan 0.000 0.405 8 E N 0.431 120.643 120.200 0.020 0.000 2.160 8 E HA -0.184 4.165 4.350 -0.003 0.000 0.195 8 E C 2.327 178.897 176.600 -0.051 0.000 0.991 8 E CA 1.334 57.727 56.400 -0.011 0.000 0.810 8 E CB -0.338 29.354 29.700 -0.015 0.000 0.742 8 E HN 0.392 nan 8.360 nan 0.000 0.466 9 S N -0.455 115.192 115.700 -0.087 0.000 2.368 9 S HA -0.131 4.337 4.470 -0.003 0.000 0.224 9 S C 1.925 176.382 174.600 -0.239 0.000 1.029 9 S CA 0.827 58.917 58.200 -0.183 0.000 0.988 9 S CB -0.204 62.839 63.200 -0.262 0.000 0.838 9 S HN 0.321 nan 8.310 nan 0.000 0.462 10 Y N 1.239 121.450 120.300 -0.148 0.000 2.263 10 Y HA 0.112 4.660 4.550 -0.003 0.000 0.292 10 Y C 2.151 177.913 175.900 -0.231 0.000 1.130 10 Y CA 0.786 58.748 58.100 -0.230 0.000 1.179 10 Y CB -0.086 38.278 38.460 -0.161 0.000 0.998 10 Y HN 0.204 nan 8.280 nan 0.000 0.532 11 L N -0.323 120.896 121.223 -0.008 0.000 2.127 11 L HA -0.259 4.079 4.340 -0.003 0.000 0.211 11 L C 1.738 178.534 176.870 -0.123 0.000 1.089 11 L CA 1.121 55.902 54.840 -0.098 0.000 0.757 11 L CB -0.431 41.580 42.059 -0.080 0.000 0.899 11 L HN 0.259 nan 8.230 nan 0.000 0.434 12 D N 0.373 120.706 120.400 -0.111 0.000 2.097 12 D HA -0.151 4.488 4.640 -0.003 0.000 0.197 12 D C 2.182 178.400 176.300 -0.137 0.000 0.984 12 D CA 1.226 55.158 54.000 -0.113 0.000 0.826 12 D CB 0.010 40.746 40.800 -0.106 0.000 0.973 12 D HN 0.303 nan 8.370 nan 0.000 0.460 13 K N 0.216 120.487 120.400 -0.215 0.000 2.148 13 K HA 0.014 4.332 4.320 -0.003 0.000 0.204 13 K C 2.002 178.484 176.600 -0.197 0.000 1.050 13 K CA 0.486 56.592 56.287 -0.301 0.000 0.942 13 K CB -0.016 32.026 32.500 -0.763 0.000 0.724 13 K HN 0.138 nan 8.250 nan 0.000 0.446 14 L N 0.499 121.618 121.223 -0.174 0.000 2.610 14 L HA 0.086 4.424 4.340 -0.003 0.000 0.232 14 L C 0.004 176.821 176.870 -0.087 0.000 1.149 14 L CA 0.093 54.879 54.840 -0.090 0.000 0.872 14 L CB -0.305 41.678 42.059 -0.126 0.000 0.992 14 L HN 0.149 nan 8.230 nan 0.000 0.447 15 R N -0.367 120.080 120.500 -0.089 0.000 3.651 15 R HA -0.165 4.174 4.340 -0.003 0.000 0.292 15 R C -0.365 175.871 176.300 -0.105 0.000 1.161 15 R CA 0.479 56.535 56.100 -0.074 0.000 0.787 15 R CB -2.231 28.048 30.300 -0.035 0.000 1.249 15 R HN 0.253 nan 8.270 nan 0.000 0.476 16 I N 1.435 121.907 120.570 -0.165 0.000 2.269 16 I HA 0.107 4.275 4.170 -0.003 0.000 0.293 16 I C 0.561 176.600 176.117 -0.129 0.000 1.106 16 I CA -0.043 61.126 61.300 -0.218 0.000 1.248 16 I CB 0.676 38.405 38.000 -0.451 0.000 1.444 16 I HN 0.032 nan 8.210 nan 0.000 0.497 17 K N 4.997 125.350 120.400 -0.077 0.000 2.098 17 K HA 0.254 4.573 4.320 -0.003 0.000 0.261 17 K C 0.873 177.459 176.600 -0.023 0.000 0.987 17 K CA -0.811 55.450 56.287 -0.045 0.000 0.916 17 K CB 1.372 33.853 32.500 -0.031 0.000 1.039 17 K HN 0.369 nan 8.250 nan 0.000 0.455 18 E N 1.922 122.113 120.200 -0.015 0.000 2.114 18 E HA -0.273 4.075 4.350 -0.003 0.000 0.199 18 E C 1.495 178.099 176.600 0.006 0.000 1.008 18 E CA 1.843 58.243 56.400 -0.001 0.000 0.810 18 E CB -0.068 29.631 29.700 -0.002 0.000 0.739 18 E HN 0.556 nan 8.360 nan 0.000 0.456 19 K N 0.850 121.251 120.400 0.001 0.000 2.439 19 K HA -0.061 4.257 4.320 -0.003 0.000 0.197 19 K C 0.382 176.988 176.600 0.010 0.000 1.041 19 K CA 0.948 57.238 56.287 0.005 0.000 0.970 19 K CB 0.116 32.617 32.500 0.001 0.000 0.773 19 K HN -0.157 nan 8.250 nan 0.000 0.479 20 D N 2.330 122.736 120.400 0.011 0.000 2.977 20 D HA 0.120 4.758 4.640 -0.003 0.000 0.241 20 D C 0.922 177.247 176.300 0.042 0.000 1.206 20 D CA 0.889 54.903 54.000 0.022 0.000 0.902 20 D CB -0.124 40.686 40.800 0.016 0.000 1.131 20 D HN 0.504 nan 8.370 nan 0.000 0.447 21 G N 1.774 110.595 108.800 0.035 0.000 2.539 21 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.256 21 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.256 21 G C 0.653 175.585 174.900 0.054 0.000 1.233 21 G CA -0.161 44.965 45.100 0.042 0.000 0.936 21 G HN 0.308 nan 8.290 nan 0.000 0.571 22 E N 1.025 121.263 120.200 0.064 0.000 2.502 22 E HA 0.254 4.602 4.350 -0.003 0.000 0.194 22 E C 2.000 178.670 176.600 0.116 0.000 1.062 22 E CA 1.007 57.452 56.400 0.074 0.000 0.867 22 E CB 0.050 29.788 29.700 0.064 0.000 0.888 22 E HN 0.672 nan 8.360 nan 0.000 0.510 23 E N 0.959 121.245 120.200 0.144 0.000 2.049 23 E HA -0.272 4.076 4.350 -0.003 0.000 0.198 23 E C 2.020 178.805 176.600 0.308 0.000 1.007 23 E CA 1.449 58.007 56.400 0.263 0.000 0.809 23 E CB -0.105 29.762 29.700 0.277 0.000 0.749 23 E HN 0.184 nan 8.360 nan 0.000 0.450 24 R N 1.309 121.899 120.500 0.150 0.000 2.091 24 R HA -0.198 4.140 4.340 -0.003 0.000 0.238 24 R C 1.850 178.238 176.300 0.146 0.000 1.136 24 R CA 1.830 57.991 56.100 0.102 0.000 0.959 24 R CB -0.014 30.298 30.300 0.020 0.000 0.856 24 R HN 0.023 nan 8.270 nan 0.000 0.437 25 K N -0.304 120.169 120.400 0.120 0.000 2.148 25 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 25 K C 1.943 178.618 176.600 0.125 0.000 1.050 25 K CA 1.032 57.379 56.287 0.101 0.000 0.942 25 K CB -0.020 32.522 32.500 0.070 0.000 0.724 25 K HN 0.126 nan 8.250 nan 0.000 0.446 26 I N 0.166 120.832 120.570 0.160 0.000 2.162 26 I HA -0.215 3.953 4.170 -0.003 0.000 0.238 26 I C 1.852 178.076 176.117 0.178 0.000 1.076 26 I CA 1.275 62.659 61.300 0.140 0.000 1.353 26 I CB -0.930 37.145 38.000 0.124 0.000 1.063 26 I HN 0.050 nan 8.210 nan 0.000 0.408 27 Y N 1.026 121.412 120.300 0.143 0.000 2.030 27 Y HA -0.366 4.182 4.550 -0.003 0.000 0.272 27 Y C 2.607 178.543 175.900 0.061 0.000 1.185 27 Y CA 2.373 60.531 58.100 0.096 0.000 1.120 27 Y CB -1.096 37.361 38.460 -0.006 0.000 0.955 27 Y HN 0.185 nan 8.280 nan 0.000 0.495 28 A N -0.815 122.137 122.820 0.219 0.000 2.019 28 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 28 A C 2.050 179.694 177.584 0.101 0.000 1.164 28 A CA 1.963 54.079 52.037 0.131 0.000 0.644 28 A CB -0.521 18.536 19.000 0.095 0.000 0.805 28 A HN 0.469 nan 8.150 nan 0.000 0.449 29 E N -0.359 119.900 120.200 0.098 0.000 2.140 29 E HA -0.061 4.287 4.350 -0.003 0.000 0.191 29 E C 1.842 178.482 176.600 0.067 0.000 0.973 29 E CA 1.411 57.853 56.400 0.070 0.000 0.829 29 E CB -0.109 29.625 29.700 0.057 0.000 0.781 29 E HN 0.481 nan 8.360 nan 0.000 0.466 30 V N -1.216 118.747 119.914 0.081 0.000 3.235 30 V HA 0.295 4.413 4.120 -0.003 0.000 0.259 30 V C 0.811 176.958 176.094 0.088 0.000 1.133 30 V CA 0.149 62.492 62.300 0.072 0.000 1.128 30 V CB -0.293 31.565 31.823 0.059 0.000 0.757 30 V HN -0.005 nan 8.190 nan 0.000 0.469 31 L N 1.853 123.135 121.223 0.099 0.000 2.330 31 L HA 0.622 4.960 4.340 -0.003 0.000 0.271 31 L C -0.590 176.325 176.870 0.075 0.000 1.013 31 L CA -0.833 54.060 54.840 0.087 0.000 0.816 31 L CB 1.847 43.952 42.059 0.076 0.000 1.287 31 L HN 0.338 nan 8.230 nan 0.000 0.435 32 D N 0.400 120.839 120.400 0.065 0.000 2.494 32 D HA 0.286 4.924 4.640 -0.003 0.000 0.259 32 D C 1.027 177.363 176.300 0.059 0.000 1.109 32 D CA -0.431 53.607 54.000 0.064 0.000 1.040 32 D CB 0.900 41.736 40.800 0.060 0.000 1.175 32 D HN 0.499 nan 8.370 nan 0.000 0.584 33 G N -0.437 108.412 108.800 0.081 0.000 2.446 33 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.217 33 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.217 33 G C 1.388 176.314 174.900 0.044 0.000 1.168 33 G CA 1.271 46.441 45.100 0.116 0.000 0.771 33 G HN 0.663 nan 8.290 nan 0.000 0.551 34 R N -0.529 120.002 120.500 0.051 0.000 2.115 34 R HA 0.044 4.382 4.340 -0.003 0.000 0.230 34 R C 2.286 178.578 176.300 -0.013 0.000 1.111 34 R CA 1.698 57.820 56.100 0.038 0.000 0.976 34 R CB -1.101 29.251 30.300 0.086 0.000 0.870 34 R HN 0.182 nan 8.270 nan 0.000 0.445 35 T N 2.053 116.608 114.554 0.002 0.000 2.708 35 T HA -0.016 4.332 4.350 -0.003 0.000 0.266 35 T C 1.875 176.505 174.700 -0.117 0.000 1.037 35 T CA 1.327 63.420 62.100 -0.011 0.000 1.146 35 T CB -0.171 68.718 68.868 0.034 0.000 0.865 35 T HN 0.116 nan 8.240 nan 0.000 0.435 36 L N 0.653 121.755 121.223 -0.201 0.000 2.131 36 L HA -0.052 4.287 4.340 -0.003 0.000 0.210 36 L C 2.621 179.058 176.870 -0.721 0.000 1.092 36 L CA 1.184 55.797 54.840 -0.379 0.000 0.759 36 L CB -0.414 41.463 42.059 -0.303 0.000 0.903 36 L HN 0.193 nan 8.230 nan 0.000 0.435 37 K N -0.272 119.628 120.400 -0.834 0.000 2.032 37 K HA -0.184 4.135 4.320 -0.003 0.000 0.209 37 K C 2.037 178.522 176.600 -0.192 0.000 1.048 37 K CA 1.930 57.850 56.287 -0.612 0.000 0.927 37 K CB -0.081 32.305 32.500 -0.189 0.000 0.712 37 K HN 0.199 nan 8.250 nan 0.000 0.441 38 T N 1.917 116.388 114.554 -0.140 0.000 2.684 38 T HA -0.150 4.198 4.350 -0.003 0.000 0.267 38 T C 1.772 176.437 174.700 -0.057 0.000 1.036 38 T CA 1.528 63.579 62.100 -0.081 0.000 1.148 38 T CB -0.197 68.630 68.868 -0.070 0.000 0.863 38 T HN 0.166 nan 8.240 nan 0.000 0.436 39 L N -0.498 120.686 121.223 -0.065 0.000 2.042 39 L HA -0.124 4.215 4.340 -0.003 0.000 0.210 39 L C 2.452 179.357 176.870 0.058 0.000 1.076 39 L CA 1.507 56.336 54.840 -0.017 0.000 0.749 39 L CB -0.593 41.442 42.059 -0.040 0.000 0.893 39 L HN 0.248 nan 8.230 nan 0.000 0.432 40 Y N 1.064 121.293 120.300 -0.118 0.000 2.242 40 Y HA -0.249 4.299 4.550 -0.003 0.000 0.291 40 Y C 2.659 178.557 175.900 -0.004 0.000 1.137 40 Y CA 1.538 59.618 58.100 -0.033 0.000 1.181 40 Y CB -0.222 38.257 38.460 0.032 0.000 0.989 40 Y HN 0.067 nan 8.280 nan 0.000 0.527 41 K N -0.054 120.341 120.400 -0.008 0.000 2.097 41 K HA -0.134 4.185 4.320 -0.003 0.000 0.205 41 K C 1.983 178.557 176.600 -0.042 0.000 1.050 41 K CA 1.507 57.750 56.287 -0.073 0.000 0.938 41 K CB -0.349 32.126 32.500 -0.042 0.000 0.718 41 K HN 0.389 nan 8.250 nan 0.000 0.442 42 L N 0.770 121.991 121.223 -0.003 0.000 2.191 42 L HA -0.140 4.198 4.340 -0.003 0.000 0.212 42 L C 2.354 179.271 176.870 0.078 0.000 1.103 42 L CA 0.911 55.788 54.840 0.061 0.000 0.769 42 L CB -0.203 41.877 42.059 0.035 0.000 0.908 42 L HN 0.180 nan 8.230 nan 0.000 0.438 43 S N -0.160 115.558 115.700 0.029 0.000 2.357 43 S HA -0.103 4.365 4.470 -0.003 0.000 0.221 43 S C 2.229 176.795 174.600 -0.057 0.000 1.031 43 S CA 1.093 59.304 58.200 0.019 0.000 0.982 43 S CB -0.226 63.020 63.200 0.077 0.000 0.853 43 S HN 0.490 nan 8.310 nan 0.000 0.458 44 A N 1.688 124.411 122.820 -0.161 0.000 1.933 44 A HA -0.099 4.220 4.320 -0.003 0.000 0.218 44 A C 1.932 179.454 177.584 -0.105 0.000 1.175 44 A CA 1.365 53.291 52.037 -0.185 0.000 0.628 44 A CB -0.403 18.428 19.000 -0.282 0.000 0.814 44 A HN 0.422 nan 8.150 nan 0.000 0.444 45 K N -1.646 118.720 120.400 -0.058 0.000 2.439 45 K HA 0.096 4.414 4.320 -0.003 0.000 0.197 45 K C 1.175 177.708 176.600 -0.112 0.000 1.041 45 K CA 0.543 56.803 56.287 -0.045 0.000 0.970 45 K CB -0.174 32.363 32.500 0.061 0.000 0.773 45 K HN 0.715 nan 8.250 nan 0.000 0.479 46 G N 0.167 108.918 108.800 -0.082 0.000 2.175 46 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.244 46 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.244 46 G C 0.558 175.385 174.900 -0.123 0.000 0.982 46 G CA 0.122 45.150 45.100 -0.121 0.000 0.641 46 G HN 0.270 nan 8.290 nan 0.000 0.527 47 Y N 0.180 120.468 120.300 -0.019 0.000 2.263 47 Y HA 0.372 4.921 4.550 -0.003 0.000 0.292 47 Y C 1.934 177.831 175.900 -0.005 0.000 1.130 47 Y CA 1.128 59.229 58.100 0.003 0.000 1.179 47 Y CB 0.242 38.719 38.460 0.028 0.000 0.998 47 Y HN 0.317 nan 8.280 nan 0.000 0.532 48 I N 0.119 120.782 120.570 0.156 0.000 2.339 48 I HA 0.093 4.261 4.170 -0.003 0.000 0.290 48 I C 0.654 176.800 176.117 0.048 0.000 0.994 48 I CA -0.036 61.315 61.300 0.085 0.000 1.191 48 I CB 1.794 39.840 38.000 0.076 0.000 1.343 48 I HN 0.029 nan 8.210 nan 0.000 0.458 49 T N 4.490 119.062 114.554 0.030 0.000 3.021 49 T HA 0.340 4.688 4.350 -0.003 0.000 0.245 49 T C 0.500 175.218 174.700 0.031 0.000 1.028 49 T CA 0.306 62.420 62.100 0.023 0.000 1.139 49 T CB 0.440 69.317 68.868 0.016 0.000 0.884 49 T HN 0.701 nan 8.240 nan 0.000 0.457 53 G N -1.037 107.948 108.800 0.309 0.000 2.562 53 G HA2 0.518 4.477 3.960 -0.003 0.000 0.275 53 G HA3 0.518 4.477 3.960 -0.003 0.000 0.275 53 G C -0.301 174.811 174.900 0.353 0.000 1.196 53 G CA -0.115 45.153 45.100 0.279 0.000 0.908 53 G HN 0.937 nan 8.290 nan 0.000 0.524 54 V N 1.324 121.393 119.914 0.259 0.000 2.488 54 V HA 0.076 4.194 4.120 -0.003 0.000 0.277 54 V C 0.759 176.844 176.094 -0.016 0.000 1.046 54 V CA -0.366 61.979 62.300 0.075 0.000 0.986 54 V CB 1.255 33.088 31.823 0.016 0.000 0.989 54 V HN 0.526 nan 8.190 nan 0.000 0.475 55 I N 3.013 123.511 120.570 -0.121 0.000 2.810 55 I HA 0.166 4.334 4.170 -0.003 0.000 0.262 55 I C 0.962 177.010 176.117 -0.115 0.000 1.131 55 I CA 0.995 62.271 61.300 -0.040 0.000 1.453 55 I CB 0.237 38.272 38.000 0.058 0.000 1.161 55 I HN 0.662 nan 8.210 nan 0.000 0.444 56 S N 0.116 115.670 115.700 -0.244 0.000 2.543 56 S HA 0.518 4.986 4.470 -0.003 0.000 0.273 56 S C -0.674 173.755 174.600 -0.285 0.000 1.152 56 S CA -0.478 57.602 58.200 -0.201 0.000 0.910 56 S CB 1.350 64.461 63.200 -0.149 0.000 1.105 56 S HN 0.258 nan 8.310 nan 0.000 0.465 57 T N 1.605 116.043 114.554 -0.193 0.000 2.809 57 T HA 0.830 5.178 4.350 -0.003 0.000 0.284 57 T C 0.296 174.926 174.700 -0.116 0.000 0.992 57 T CA -0.434 61.560 62.100 -0.176 0.000 0.957 57 T CB 1.181 69.976 68.868 -0.123 0.000 0.942 57 T HN 0.905 nan 8.240 nan 0.000 0.439 58 G N 1.285 110.019 108.800 -0.110 0.000 3.015 58 G HA2 0.487 4.445 3.960 -0.003 0.000 0.281 58 G HA3 0.487 4.445 3.960 -0.003 0.000 0.281 58 G C 0.220 175.085 174.900 -0.059 0.000 1.386 58 G CA -0.986 44.066 45.100 -0.079 0.000 0.959 58 G HN 0.617 nan 8.290 nan 0.000 0.522 59 K N -0.835 119.535 120.400 -0.049 0.000 2.155 59 K HA 0.032 4.350 4.320 -0.003 0.000 0.203 59 K C 1.967 178.549 176.600 -0.031 0.000 1.052 59 K CA 1.267 57.530 56.287 -0.040 0.000 0.948 59 K CB 0.121 32.595 32.500 -0.043 0.000 0.728 59 K HN 0.561 nan 8.250 nan 0.000 0.448 60 E N -1.020 119.167 120.200 -0.022 0.000 2.330 60 E HA 0.141 4.489 4.350 -0.003 0.000 0.200 60 E C -0.287 176.335 176.600 0.036 0.000 0.922 60 E CA -0.070 56.345 56.400 0.025 0.000 0.935 60 E CB 1.092 30.828 29.700 0.060 0.000 0.917 60 E HN 0.120 nan 8.360 nan 0.000 0.491 61 A N 0.972 123.747 122.820 -0.075 0.000 2.556 61 A HA 0.644 4.962 4.320 -0.003 0.000 0.294 61 A C -1.454 176.012 177.584 -0.196 0.000 1.091 61 A CA -0.739 51.163 52.037 -0.224 0.000 0.704 61 A CB 1.249 19.968 19.000 -0.469 0.000 1.300 61 A HN 0.058 nan 8.150 nan 0.000 0.406 62 N N -0.732 117.838 118.700 -0.216 0.000 2.238 62 N HA 0.635 5.373 4.740 -0.003 0.000 0.302 62 N C -1.404 173.843 175.510 -0.439 0.000 1.072 62 N CA -0.568 52.281 53.050 -0.335 0.000 0.792 62 N CB 2.530 40.866 38.487 -0.251 0.000 1.425 62 N HN 0.379 nan 8.380 nan 0.000 0.478 63 V N 2.096 121.611 119.914 -0.665 0.000 2.656 63 V HA 0.612 4.730 4.120 -0.003 0.000 0.307 63 V C -1.110 174.575 176.094 -0.681 0.000 1.051 63 V CA -0.590 61.453 62.300 -0.428 0.000 0.893 63 V CB 0.934 32.634 31.823 -0.205 0.000 0.999 63 V HN 0.549 nan 8.190 nan 0.000 0.426 64 F N 1.973 121.931 119.950 0.014 0.000 2.629 64 F HA 0.538 5.063 4.527 -0.003 0.000 0.316 64 F C -0.588 175.292 175.800 0.132 0.000 1.081 64 F CA -0.924 57.112 58.000 0.060 0.000 0.954 64 F CB 1.644 40.663 39.000 0.032 0.000 1.337 64 F HN 0.476 nan 8.300 nan 0.000 0.474 65 Y N 1.566 122.010 120.300 0.240 0.000 2.299 65 Y HA 0.695 5.243 4.550 -0.003 0.000 0.326 65 Y C -0.509 175.441 175.900 0.084 0.000 1.164 65 Y CA -0.559 57.569 58.100 0.047 0.000 1.234 65 Y CB 0.757 39.122 38.460 -0.159 0.000 1.219 65 Y HN 0.714 nan 8.280 nan 0.000 0.497 66 A N 4.896 127.248 122.820 -0.779 0.000 2.572 66 A HA 0.434 4.752 4.320 -0.003 0.000 0.295 66 A C -1.661 175.523 177.584 -0.666 0.000 1.072 66 A CA -0.994 50.773 52.037 -0.451 0.000 0.691 66 A CB 1.182 20.108 19.000 -0.122 0.000 1.291 66 A HN 0.728 nan 8.150 nan 0.000 0.404 67 D N 0.404 120.681 120.400 -0.205 0.000 2.210 67 D HA 0.568 5.206 4.640 -0.003 0.000 0.249 67 D C 0.339 176.613 176.300 -0.043 0.000 1.078 67 D CA 0.673 54.622 54.000 -0.084 0.000 0.875 67 D CB 1.970 42.799 40.800 0.049 0.000 1.175 67 D HN 0.856 nan 8.370 nan 0.000 0.440 68 G N -0.184 108.602 108.800 -0.023 0.000 2.706 68 G HA2 0.546 4.504 3.960 -0.003 0.000 0.307 68 G HA3 0.546 4.504 3.960 -0.003 0.000 0.307 68 G C -1.591 173.310 174.900 0.001 0.000 1.307 68 G CA -0.381 44.726 45.100 0.011 0.000 0.790 68 G HN 0.344 nan 8.290 nan 0.000 0.503 69 V N 0.211 120.130 119.914 0.008 0.000 2.733 69 V HA 0.669 4.788 4.120 -0.003 0.000 0.306 69 V C -1.691 174.401 176.094 -0.003 0.000 1.084 69 V CA -0.519 61.762 62.300 -0.032 0.000 0.905 69 V CB 1.685 33.462 31.823 -0.076 0.000 1.010 69 V HN 0.788 nan 8.190 nan 0.000 0.424 70 F N 3.973 123.793 119.950 -0.218 0.000 2.561 70 F HA 0.649 5.174 4.527 -0.003 0.000 0.313 70 F C 0.209 175.928 175.800 -0.134 0.000 1.126 70 F CA -0.488 57.380 58.000 -0.220 0.000 0.918 70 F CB 1.732 40.389 39.000 -0.570 0.000 1.199 70 F HN 0.699 nan 8.300 nan 0.000 0.444 71 D N 4.281 124.118 120.400 -0.938 0.000 2.800 71 D HA -0.133 4.505 4.640 -0.003 0.000 0.232 71 D C 0.938 177.042 176.300 -0.327 0.000 1.137 71 D CA 2.157 55.728 54.000 -0.715 0.000 0.718 71 D CB -1.121 39.221 40.800 -0.763 0.000 1.084 71 D HN 1.579 nan 8.370 nan 0.000 0.432 72 G N -0.437 108.209 108.800 -0.257 0.000 2.175 72 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.244 72 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.244 72 G C 0.190 175.027 174.900 -0.105 0.000 0.982 72 G CA 0.864 45.871 45.100 -0.157 0.000 0.641 72 G HN 0.938 nan 8.290 nan 0.000 0.527 73 K N -0.448 119.896 120.400 -0.093 0.000 2.477 73 K HA 0.723 5.041 4.320 -0.003 0.000 0.255 73 K C -3.382 173.203 176.600 -0.024 0.000 0.952 73 K CA -2.432 53.831 56.287 -0.042 0.000 0.826 73 K CB 2.657 35.150 32.500 -0.013 0.000 1.331 73 K HN -0.048 nan 8.250 nan 0.000 0.437 74 P HA -0.018 nan 4.420 nan 0.000 0.267 74 P C -0.869 176.449 177.300 0.030 0.000 1.209 74 P CA -0.383 62.721 63.100 0.007 0.000 0.763 74 P CB 0.727 32.437 31.700 0.017 0.000 0.816 75 V N 0.328 120.257 119.914 0.024 0.000 3.007 75 V HA 0.908 5.026 4.120 -0.003 0.000 0.311 75 V C -0.180 175.952 176.094 0.063 0.000 1.120 75 V CA -1.413 60.923 62.300 0.061 0.000 0.980 75 V CB 1.646 33.474 31.823 0.008 0.000 1.033 75 V HN 0.549 nan 8.190 nan 0.000 0.429 79 V N 2.989 122.996 119.914 0.154 0.000 2.318 79 V HA 0.437 4.555 4.120 -0.003 0.000 0.271 79 V C 0.341 176.535 176.094 0.165 0.000 1.030 79 V CA -0.299 62.097 62.300 0.160 0.000 0.844 79 V CB 1.122 33.064 31.823 0.198 0.000 1.015 79 V HN 0.824 nan 8.190 nan 0.000 0.460 80 K N 5.620 126.068 120.400 0.079 0.000 2.185 80 K HA 0.695 5.013 4.320 -0.003 0.000 0.269 80 K C -1.082 175.509 176.600 -0.014 0.000 0.987 80 K CA -0.532 55.744 56.287 -0.018 0.000 0.865 80 K CB 1.115 33.561 32.500 -0.089 0.000 1.090 80 K HN 0.639 nan 8.250 nan 0.000 0.450 81 I N 4.891 125.430 120.570 -0.052 0.000 2.439 81 I HA 0.213 4.381 4.170 -0.003 0.000 0.285 81 I C -0.988 175.073 176.117 -0.093 0.000 1.021 81 I CA -1.042 60.272 61.300 0.023 0.000 1.091 81 I CB 1.128 39.229 38.000 0.167 0.000 1.242 81 I HN 0.571 nan 8.210 nan 0.000 0.439 82 Y N 5.034 125.416 120.300 0.136 0.000 2.319 82 Y HA 0.326 4.874 4.550 -0.003 0.000 0.328 82 Y C 0.870 176.819 175.900 0.082 0.000 1.133 82 Y CA -0.250 57.914 58.100 0.107 0.000 1.265 82 Y CB 0.757 39.303 38.460 0.144 0.000 1.218 82 Y HN 0.380 nan 8.280 nan 0.000 0.508 83 R N 3.458 124.065 120.500 0.179 0.000 2.570 83 R HA 0.204 4.543 4.340 -0.003 0.000 0.277 83 R C -0.371 175.978 176.300 0.081 0.000 1.039 83 R CA 0.060 56.221 56.100 0.102 0.000 1.065 83 R CB 0.293 30.622 30.300 0.049 0.000 0.964 83 R HN 0.618 nan 8.270 nan 0.000 0.428 94 E N 0.428 120.612 120.200 -0.027 0.000 2.267 94 E HA -0.201 4.147 4.350 -0.003 0.000 0.197 94 E C 0.962 177.541 176.600 -0.034 0.000 0.998 94 E CA 1.257 57.606 56.400 -0.086 0.000 0.830 94 E CB -0.352 29.207 29.700 -0.235 0.000 0.751 94 E HN 0.419 nan 8.360 nan 0.000 0.491 95 Y N 0.047 120.477 120.300 0.217 0.000 2.482 95 Y HA 0.262 4.810 4.550 -0.003 0.000 0.270 95 Y C 1.604 177.641 175.900 0.228 0.000 1.152 95 Y CA 0.110 58.319 58.100 0.181 0.000 1.292 95 Y CB 0.329 38.895 38.460 0.176 0.000 1.070 95 Y HN 0.020 nan 8.280 nan 0.000 0.528 96 L N -2.026 119.415 121.223 0.364 0.000 2.546 96 L HA 0.158 4.496 4.340 -0.003 0.000 0.182 96 L C 1.498 178.527 176.870 0.264 0.000 1.167 96 L CA 0.185 55.194 54.840 0.281 0.000 0.845 96 L CB -0.809 41.382 42.059 0.219 0.000 1.134 96 L HN 0.153 nan 8.230 nan 0.000 0.500 97 Y N 0.666 121.083 120.300 0.196 0.000 2.811 97 Y HA 0.293 4.841 4.550 -0.003 0.000 0.334 97 Y C 1.452 177.429 175.900 0.128 0.000 1.247 97 Y CA 0.189 58.367 58.100 0.131 0.000 1.526 97 Y CB -0.864 37.643 38.460 0.079 0.000 1.284 97 Y HN 0.463 nan 8.280 nan 0.000 0.586 98 G N 0.581 109.389 108.800 0.012 0.000 2.299 98 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.237 98 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.237 98 G C 0.133 175.001 174.900 -0.053 0.000 1.027 98 G CA 0.282 45.251 45.100 -0.219 0.000 0.619 98 G HN 1.109 nan 8.290 nan 0.000 0.513 99 D N 2.010 122.565 120.400 0.259 0.000 2.468 99 D HA 0.518 5.156 4.640 -0.003 0.000 0.218 99 D C 1.425 177.842 176.300 0.195 0.000 1.155 99 D CA 0.774 54.961 54.000 0.311 0.000 0.924 99 D CB 0.566 41.617 40.800 0.419 0.000 1.029 99 D HN 0.579 nan 8.370 nan 0.000 0.515 100 E N 3.527 123.779 120.200 0.087 0.000 2.516 100 E HA -0.132 4.216 4.350 -0.003 0.000 0.199 100 E C 1.782 178.362 176.600 -0.033 0.000 1.069 100 E CA 0.466 56.887 56.400 0.034 0.000 0.876 100 E CB -0.390 29.312 29.700 0.003 0.000 0.843 100 E HN 0.517 nan 8.360 nan 0.000 0.530 101 R N -1.237 119.198 120.500 -0.108 0.000 2.120 101 R HA 0.018 4.356 4.340 -0.003 0.000 0.234 101 R C -0.144 175.829 176.300 -0.545 0.000 1.123 101 R CA 0.796 56.660 56.100 -0.392 0.000 0.975 101 R CB -0.124 29.784 30.300 -0.653 0.000 0.866 101 R HN 0.436 nan 8.270 nan 0.000 0.446 102 F N 1.033 121.004 119.950 0.034 0.000 2.332 102 F HA 0.235 4.760 4.527 -0.003 0.000 0.368 102 F C 0.911 176.737 175.800 0.044 0.000 1.110 102 F CA -0.794 57.230 58.000 0.040 0.000 1.087 102 F CB 0.435 39.462 39.000 0.046 0.000 1.235 102 F HN 0.029 nan 8.300 nan 0.000 0.470 110 K N 0.142 120.407 120.400 -0.224 0.000 2.137 110 K HA -0.028 4.290 4.320 -0.003 0.000 0.202 110 K C 1.923 178.142 176.600 -0.635 0.000 1.052 110 K CA 1.457 57.488 56.287 -0.427 0.000 0.961 110 K CB 0.133 32.420 32.500 -0.356 0.000 0.741 110 K HN 0.561 nan 8.250 nan 0.000 0.452 111 E N 0.563 120.569 120.200 -0.322 0.000 2.110 111 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 111 E C 1.806 178.351 176.600 -0.091 0.000 0.988 111 E CA 1.135 57.444 56.400 -0.152 0.000 0.804 111 E CB 0.103 29.800 29.700 -0.006 0.000 0.745 111 E HN 0.099 nan 8.360 nan 0.000 0.458 112 K N 0.382 120.716 120.400 -0.111 0.000 2.147 112 K HA -0.099 4.219 4.320 -0.003 0.000 0.205 112 K C 1.953 178.509 176.600 -0.074 0.000 1.049 112 K CA 0.610 56.857 56.287 -0.067 0.000 0.936 112 K CB -0.380 32.071 32.500 -0.082 0.000 0.722 112 K HN -0.012 nan 8.250 nan 0.000 0.446 113 V N 0.388 120.203 119.914 -0.164 0.000 2.548 113 V HA -0.157 3.962 4.120 -0.003 0.000 0.249 113 V C 1.684 177.858 176.094 0.133 0.000 1.055 113 V CA 1.249 63.494 62.300 -0.092 0.000 1.065 113 V CB -0.528 31.223 31.823 -0.120 0.000 0.681 113 V HN 0.106 nan 8.190 nan 0.000 0.462 114 F N -0.473 119.502 119.950 0.041 0.000 2.171 114 F HA -0.095 4.431 4.527 -0.003 0.000 0.300 114 F C 2.276 178.097 175.800 0.034 0.000 1.090 114 F CA 0.606 58.646 58.000 0.067 0.000 1.293 114 F CB -0.898 38.150 39.000 0.080 0.000 1.013 114 F HN 0.110 nan 8.300 nan 0.000 0.486 115 I N -1.216 119.463 120.570 0.181 0.000 2.252 115 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 115 I C 2.450 178.467 176.117 -0.166 0.000 1.102 115 I CA 0.958 62.272 61.300 0.024 0.000 1.385 115 I CB -1.273 36.736 38.000 0.015 0.000 1.064 115 I HN 0.369 nan 8.210 nan 0.000 0.414 116 W N 2.294 123.402 121.300 -0.319 0.000 2.355 116 W HA -0.243 4.415 4.660 -0.003 0.000 0.309 116 W C 2.369 178.624 176.519 -0.441 0.000 1.206 116 W CA 2.133 59.204 57.345 -0.457 0.000 1.284 116 W CB -0.338 28.813 29.460 -0.516 0.000 1.145 116 W HN 0.128 nan 8.180 nan 0.000 0.502 117 T N 0.579 115.068 114.554 -0.109 0.000 2.607 117 T HA -0.344 4.004 4.350 -0.003 0.000 0.267 117 T C 1.593 176.165 174.700 -0.212 0.000 1.049 117 T CA 2.177 64.261 62.100 -0.026 0.000 1.162 117 T CB -0.756 68.245 68.868 0.222 0.000 0.863 117 T HN 0.326 nan 8.240 nan 0.000 0.424 118 E N 0.840 120.855 120.200 -0.308 0.000 2.118 118 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 118 E C 2.238 178.663 176.600 -0.290 0.000 0.992 118 E CA 1.300 57.365 56.400 -0.557 0.000 0.804 118 E CB -0.088 29.441 29.700 -0.285 0.000 0.741 118 E HN 0.431 nan 8.360 nan 0.000 0.458 119 K N 0.684 120.830 120.400 -0.423 0.000 2.057 119 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 119 K C 2.143 178.534 176.600 -0.347 0.000 1.049 119 K CA 1.700 57.695 56.287 -0.486 0.000 0.931 119 K CB -0.061 31.804 32.500 -1.058 0.000 0.714 119 K HN 0.108 nan 8.250 nan 0.000 0.440 120 E N -0.356 119.582 120.200 -0.437 0.000 2.051 120 E HA -0.221 4.128 4.350 -0.003 0.000 0.192 120 E C 1.824 178.333 176.600 -0.152 0.000 0.991 120 E CA 1.211 57.423 56.400 -0.312 0.000 0.799 120 E CB -0.250 29.336 29.700 -0.189 0.000 0.748 120 E HN 0.337 nan 8.360 nan 0.000 0.449 121 F N 1.573 121.372 119.950 -0.251 0.000 2.091 121 F HA -0.200 4.325 4.527 -0.003 0.000 0.299 121 F C 2.296 178.013 175.800 -0.138 0.000 1.103 121 F CA 1.960 59.838 58.000 -0.204 0.000 1.228 121 F CB -0.100 38.682 39.000 -0.363 0.000 0.984 121 F HN -0.073 nan 8.300 nan 0.000 0.477 122 R N 0.055 120.535 120.500 -0.033 0.000 2.096 122 R HA -0.162 4.176 4.340 -0.003 0.000 0.235 122 R C 1.959 178.189 176.300 -0.118 0.000 1.127 122 R CA 1.829 57.905 56.100 -0.041 0.000 0.968 122 R CB -0.742 29.626 30.300 0.114 0.000 0.861 122 R HN 0.459 nan 8.270 nan 0.000 0.440 123 N N 0.469 119.096 118.700 -0.122 0.000 2.120 123 N HA -0.134 4.604 4.740 -0.003 0.000 0.188 123 N C 1.768 177.183 175.510 -0.158 0.000 1.024 123 N CA 0.888 53.859 53.050 -0.132 0.000 0.852 123 N CB -0.099 38.285 38.487 -0.171 0.000 1.003 123 N HN 0.087 nan 8.380 nan 0.000 0.424 124 L N 1.327 122.421 121.223 -0.215 0.000 2.012 124 L HA -0.176 4.162 4.340 -0.003 0.000 0.210 124 L C 2.381 179.101 176.870 -0.249 0.000 1.073 124 L CA 1.136 55.842 54.840 -0.224 0.000 0.748 124 L CB -0.430 41.465 42.059 -0.274 0.000 0.891 124 L HN 0.204 nan 8.230 nan 0.000 0.431 125 E N -0.011 119.972 120.200 -0.360 0.000 2.085 125 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 125 E C 2.251 178.760 176.600 -0.151 0.000 0.994 125 E CA 1.314 57.545 56.400 -0.281 0.000 0.801 125 E CB -0.205 29.306 29.700 -0.315 0.000 0.743 125 E HN 0.399 nan 8.360 nan 0.000 0.453 126 R N 0.516 120.938 120.500 -0.129 0.000 2.075 126 R HA -0.066 4.272 4.340 -0.003 0.000 0.232 126 R C 2.287 178.546 176.300 -0.068 0.000 1.126 126 R CA 1.323 57.376 56.100 -0.079 0.000 0.963 126 R CB -0.164 30.096 30.300 -0.067 0.000 0.858 126 R HN 0.128 nan 8.270 nan 0.000 0.435 127 A N 1.172 123.948 122.820 -0.074 0.000 1.898 127 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 127 A C 2.011 179.552 177.584 -0.070 0.000 1.181 127 A CA 1.274 53.278 52.037 -0.055 0.000 0.620 127 A CB -0.446 18.535 19.000 -0.031 0.000 0.819 127 A HN 0.131 nan 8.150 nan 0.000 0.442 128 K N -0.017 120.331 120.400 -0.086 0.000 2.009 128 K HA -0.170 4.149 4.320 -0.003 0.000 0.210 128 K C 2.003 178.566 176.600 -0.061 0.000 1.049 128 K CA 1.717 57.956 56.287 -0.081 0.000 0.929 128 K CB -0.394 32.047 32.500 -0.099 0.000 0.714 128 K HN 0.549 nan 8.250 nan 0.000 0.440 129 E N 0.402 120.569 120.200 -0.056 0.000 2.153 129 E HA -0.112 4.236 4.350 -0.003 0.000 0.194 129 E C 1.402 177.980 176.600 -0.037 0.000 0.988 129 E CA 1.157 57.535 56.400 -0.037 0.000 0.811 129 E CB -0.015 29.666 29.700 -0.032 0.000 0.746 129 E HN 0.249 nan 8.360 nan 0.000 0.466 130 A N -0.251 122.542 122.820 -0.044 0.000 2.235 130 A HA 0.185 4.504 4.320 -0.003 0.000 0.208 130 A C 1.632 179.185 177.584 -0.051 0.000 1.172 130 A CA 1.241 53.253 52.037 -0.042 0.000 0.786 130 A CB -0.403 18.574 19.000 -0.038 0.000 0.804 130 A HN 0.401 nan 8.150 nan 0.000 0.479 131 G N -1.689 107.074 108.800 -0.062 0.000 2.132 131 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.234 131 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.234 131 G C 0.120 174.949 174.900 -0.119 0.000 0.989 131 G CA 0.068 45.120 45.100 -0.079 0.000 0.676 131 G HN 0.723 nan 8.290 nan 0.000 0.522 132 V N 0.769 120.606 119.914 -0.128 0.000 2.649 132 V HA 0.569 4.687 4.120 -0.003 0.000 0.292 132 V C 1.304 177.263 176.094 -0.225 0.000 1.055 132 V CA 0.528 62.705 62.300 -0.204 0.000 1.023 132 V CB 1.783 33.509 31.823 -0.162 0.000 0.992 132 V HN 0.491 nan 8.190 nan 0.000 0.480 133 S N 4.085 119.578 115.700 -0.344 0.000 2.700 133 S HA 0.372 4.840 4.470 -0.003 0.000 0.321 133 S C -0.342 174.150 174.600 -0.180 0.000 1.161 133 S CA -0.557 57.444 58.200 -0.331 0.000 1.078 133 S CB -0.656 62.226 63.200 -0.530 0.000 1.302 133 S HN 0.719 nan 8.310 nan 0.000 0.540 134 V N 3.049 122.944 119.914 -0.032 0.000 3.181 134 V HA 0.802 4.921 4.120 -0.003 0.000 0.314 134 V C -2.901 173.262 176.094 0.115 0.000 1.173 134 V CA -2.941 59.410 62.300 0.086 0.000 1.052 134 V CB 0.792 32.622 31.823 0.011 0.000 1.123 134 V HN 0.399 nan 8.190 nan 0.000 0.454 135 P HA 0.311 nan 4.420 nan 0.000 0.276 135 P C -0.949 176.243 177.300 -0.180 0.000 1.235 135 P CA -0.014 63.035 63.100 -0.085 0.000 0.772 135 P CB 0.467 32.072 31.700 -0.159 0.000 0.871 136 Q N 6.246 125.923 119.800 -0.205 0.000 2.247 136 Q HA 0.080 4.418 4.340 -0.003 0.000 0.288 136 Q C -2.207 173.462 176.000 -0.551 0.000 1.079 136 Q CA -1.270 54.375 55.803 -0.263 0.000 0.932 136 Q CB -0.396 28.248 28.738 -0.158 0.000 1.133 136 Q HN 0.285 nan 8.270 nan 0.000 0.377 137 P HA 0.037 nan 4.420 nan 0.000 0.279 137 P C -0.818 176.290 177.300 -0.320 0.000 1.239 137 P CA 0.024 62.872 63.100 -0.421 0.000 0.789 137 P CB 0.679 32.047 31.700 -0.553 0.000 0.933 138 Y N 0.414 120.646 120.300 -0.115 0.000 2.453 138 Y HA 0.282 4.830 4.550 -0.003 0.000 0.273 138 Y C 1.640 177.581 175.900 0.069 0.000 1.130 138 Y CA 0.533 58.370 58.100 -0.438 0.000 1.271 138 Y CB -0.350 37.848 38.460 -0.437 0.000 1.253 138 Y HN 0.327 nan 8.280 nan 0.000 0.512 139 T N -1.410 113.253 114.554 0.183 0.000 2.731 139 T HA 0.545 4.894 4.350 -0.003 0.000 0.300 139 T C -2.010 172.511 174.700 -0.299 0.000 1.283 139 T CA -0.418 61.574 62.100 -0.180 0.000 1.005 139 T CB 1.004 69.524 68.868 -0.580 0.000 1.420 139 T HN 0.181 nan 8.240 nan 0.000 0.503 143 N N 1.594 120.353 118.700 0.099 0.000 2.276 143 N HA 0.102 4.840 4.740 -0.003 0.000 0.212 143 N C -0.314 175.364 175.510 0.281 0.000 1.127 143 N CA 0.057 53.330 53.050 0.372 0.000 0.834 143 N CB 0.549 39.321 38.487 0.475 0.000 1.014 143 N HN 0.014 nan 8.380 nan 0.000 0.491 144 V N 1.470 121.484 119.914 0.166 0.000 2.495 144 V HA 0.438 4.556 4.120 -0.003 0.000 0.298 144 V C -0.708 175.464 176.094 0.130 0.000 1.031 144 V CA -0.982 61.393 62.300 0.124 0.000 0.871 144 V CB 1.839 33.689 31.823 0.045 0.000 0.988 144 V HN 0.180 nan 8.190 nan 0.000 0.432 145 L N 6.226 127.533 121.223 0.139 0.000 2.362 145 L HA 0.698 5.036 4.340 -0.003 0.000 0.275 145 L C -0.827 176.107 176.870 0.106 0.000 0.998 145 L CA 0.148 55.081 54.840 0.155 0.000 0.820 145 L CB 1.482 43.659 42.059 0.196 0.000 1.270 145 L HN 0.530 nan 8.230 nan 0.000 0.415 149 F N 5.750 125.693 119.950 -0.012 0.000 2.506 149 F HA 0.290 4.816 4.527 -0.003 0.000 0.371 149 F C -0.249 175.516 175.800 -0.059 0.000 1.078 149 F CA -0.242 57.757 58.000 -0.002 0.000 1.195 149 F CB 0.382 39.443 39.000 0.101 0.000 1.099 149 F HN 0.304 nan 8.300 nan 0.000 0.548 150 I N 6.684 126.811 120.570 -0.737 0.000 2.306 150 I HA 0.575 4.743 4.170 -0.003 0.000 0.288 150 I C 0.500 176.163 176.117 -0.757 0.000 1.036 150 I CA -0.155 60.732 61.300 -0.688 0.000 1.221 150 I CB -0.072 37.449 38.000 -0.798 0.000 1.385 150 I HN 0.764 nan 8.210 nan 0.000 0.472 151 G N 6.004 114.572 108.800 -0.388 0.000 2.350 151 G HA2 0.140 4.099 3.960 -0.003 0.000 0.282 151 G HA3 0.140 4.099 3.960 -0.003 0.000 0.282 151 G C -1.542 173.435 174.900 0.128 0.000 1.314 151 G CA -0.704 44.297 45.100 -0.164 0.000 0.915 151 G HN 0.474 nan 8.290 nan 0.000 0.499 152 E N -0.386 119.935 120.200 0.201 0.000 2.366 152 E HA 0.478 4.826 4.350 -0.003 0.000 0.278 152 E C -1.069 175.615 176.600 0.139 0.000 0.923 152 E CA -0.582 55.929 56.400 0.186 0.000 0.761 152 E CB 1.614 31.371 29.700 0.095 0.000 1.231 152 E HN 0.503 nan 8.360 nan 0.000 0.443 153 D N 3.134 123.577 120.400 0.071 0.000 2.723 153 D HA -0.200 4.438 4.640 -0.003 0.000 0.236 153 D C -0.417 175.797 176.300 -0.143 0.000 1.138 153 D CA 1.661 55.640 54.000 -0.035 0.000 0.676 153 D CB -0.844 39.948 40.800 -0.013 0.000 1.069 153 D HN 0.804 nan 8.370 nan 0.000 0.430 154 E N -2.953 117.070 120.200 -0.296 0.000 3.496 154 E HA -0.273 4.075 4.350 -0.003 0.000 0.300 154 E C 0.097 176.609 176.600 -0.146 0.000 0.877 154 E CA 0.533 56.491 56.400 -0.737 0.000 1.050 154 E CB -0.831 28.289 29.700 -0.966 0.000 1.532 154 E HN 0.281 nan 8.360 nan 0.000 0.447 155 L N 1.411 122.721 121.223 0.146 0.000 2.276 155 L HA 0.360 4.698 4.340 -0.003 0.000 0.286 155 L C -2.224 174.821 176.870 0.292 0.000 1.024 155 L CA -2.059 52.892 54.840 0.185 0.000 0.826 155 L CB 0.805 42.915 42.059 0.084 0.000 1.211 155 L HN -0.248 nan 8.230 nan 0.000 0.422 156 P HA 0.125 nan 4.420 nan 0.000 0.269 156 P C -0.717 176.524 177.300 -0.098 0.000 1.209 156 P CA -0.336 62.719 63.100 -0.075 0.000 0.776 156 P CB 0.637 32.304 31.700 -0.054 0.000 0.876 157 A N 5.282 127.980 122.820 -0.203 0.000 2.483 157 A HA 0.319 4.637 4.320 -0.003 0.000 0.238 157 A C -1.732 175.814 177.584 -0.064 0.000 1.070 157 A CA -0.833 51.135 52.037 -0.115 0.000 0.770 157 A CB -1.302 17.601 19.000 -0.162 0.000 1.008 157 A HN 0.464 nan 8.150 nan 0.000 0.497 158 P HA 0.218 nan 4.420 nan 0.000 0.278 158 P C 0.235 177.542 177.300 0.012 0.000 1.238 158 P CA -0.059 63.045 63.100 0.007 0.000 0.794 158 P CB 0.697 32.417 31.700 0.033 0.000 0.955 159 T N -0.502 114.039 114.554 -0.022 0.000 2.766 159 T HA 0.173 4.521 4.350 -0.003 0.000 0.295 159 T C 1.676 176.324 174.700 -0.086 0.000 1.024 159 T CA -0.592 61.478 62.100 -0.050 0.000 1.018 159 T CB 0.075 68.890 68.868 -0.089 0.000 1.002 159 T HN 0.239 nan 8.240 nan 0.000 0.532 160 L N 1.087 122.209 121.223 -0.168 0.000 2.141 160 L HA -0.056 4.283 4.340 -0.003 0.000 0.209 160 L C 2.934 179.688 176.870 -0.195 0.000 1.094 160 L CA 0.965 55.681 54.840 -0.208 0.000 0.763 160 L CB -0.911 40.923 42.059 -0.375 0.000 0.908 160 L HN 0.757 nan 8.230 nan 0.000 0.437 161 V N -2.861 116.841 119.914 -0.354 0.000 2.490 161 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 161 V C 1.960 177.989 176.094 -0.109 0.000 1.061 161 V CA 1.553 63.690 62.300 -0.270 0.000 1.064 161 V CB -0.712 30.733 31.823 -0.630 0.000 0.670 161 V HN 0.446 nan 8.190 nan 0.000 0.461 162 E N 0.444 120.587 120.200 -0.095 0.000 2.158 162 E HA 0.038 4.386 4.350 -0.003 0.000 0.191 162 E C 2.190 178.784 176.600 -0.009 0.000 0.982 162 E CA 0.887 57.267 56.400 -0.034 0.000 0.823 162 E CB -0.189 29.497 29.700 -0.024 0.000 0.766 162 E HN 0.545 nan 8.360 nan 0.000 0.468 163 L N 0.326 121.540 121.223 -0.015 0.000 1.989 163 L HA -0.173 4.166 4.340 -0.003 0.000 0.211 163 L C 1.616 178.484 176.870 -0.002 0.000 1.071 163 L CA 1.382 56.218 54.840 -0.007 0.000 0.749 163 L CB -0.890 41.147 42.059 -0.036 0.000 0.890 163 L HN 0.355 nan 8.230 nan 0.000 0.431 164 G N -1.015 107.791 108.800 0.010 0.000 2.528 164 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.262 164 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.262 164 G C 0.536 175.494 174.900 0.097 0.000 1.200 164 G CA 0.300 45.447 45.100 0.078 0.000 0.951 164 G HN 0.128 nan 8.290 nan 0.000 0.566 165 R N 1.093 121.667 120.500 0.124 0.000 2.193 165 R HA 0.008 4.346 4.340 -0.003 0.000 0.229 165 R C 2.362 178.709 176.300 0.079 0.000 1.110 165 R CA 1.712 57.901 56.100 0.148 0.000 0.988 165 R CB -1.031 29.319 30.300 0.083 0.000 0.871 165 R HN 0.820 nan 8.270 nan 0.000 0.458 166 E N 0.588 120.807 120.200 0.032 0.000 2.331 166 E HA -0.136 4.212 4.350 -0.003 0.000 0.199 166 E C 1.578 178.160 176.600 -0.031 0.000 1.008 166 E CA 0.508 56.914 56.400 0.010 0.000 0.843 166 E CB -0.109 29.600 29.700 0.013 0.000 0.761 166 E HN 0.296 nan 8.360 nan 0.000 0.507 167 L N 0.563 121.720 121.223 -0.109 0.000 2.127 167 L HA -0.183 4.156 4.340 -0.003 0.000 0.211 167 L C 2.383 179.180 176.870 -0.122 0.000 1.089 167 L CA 0.978 55.675 54.840 -0.239 0.000 0.757 167 L CB -0.235 41.416 42.059 -0.679 0.000 0.899 167 L HN 0.098 nan 8.230 nan 0.000 0.434 168 K N -0.072 120.328 120.400 0.002 0.000 2.360 168 K HA -0.119 4.199 4.320 -0.003 0.000 0.201 168 K C 1.216 177.834 176.600 0.030 0.000 1.046 168 K CA 0.846 57.172 56.287 0.064 0.000 0.945 168 K CB 0.098 32.656 32.500 0.097 0.000 0.750 168 K HN 0.340 nan 8.250 nan 0.000 0.464 169 E N 0.268 120.476 120.200 0.014 0.000 2.476 169 E HA 0.161 4.510 4.350 -0.003 0.000 0.196 169 E C 0.564 177.175 176.600 0.018 0.000 1.029 169 E CA 0.014 56.425 56.400 0.019 0.000 0.896 169 E CB 0.358 30.071 29.700 0.023 0.000 1.012 169 E HN 0.210 nan 8.360 nan 0.000 0.475 170 L N -0.068 121.156 121.223 0.002 0.000 2.341 170 L HA 0.384 4.722 4.340 -0.003 0.000 0.267 170 L C 0.455 177.329 176.870 0.006 0.000 1.022 170 L CA -1.077 53.766 54.840 0.005 0.000 0.844 170 L CB 0.684 42.721 42.059 -0.037 0.000 1.436 170 L HN -0.243 nan 8.230 nan 0.000 0.483 171 D N 0.113 120.524 120.400 0.017 0.000 2.483 171 D HA 0.158 4.796 4.640 -0.003 0.000 0.220 171 D C 0.740 177.049 176.300 0.015 0.000 1.173 171 D CA -0.230 53.784 54.000 0.023 0.000 0.964 171 D CB 0.899 41.722 40.800 0.038 0.000 1.046 171 D HN 0.270 nan 8.370 nan 0.000 0.517 172 V N 2.733 122.661 119.914 0.023 0.000 2.515 172 V HA -0.169 3.949 4.120 -0.003 0.000 0.250 172 V C 2.293 178.436 176.094 0.083 0.000 1.058 172 V CA 1.329 63.665 62.300 0.060 0.000 1.064 172 V CB -0.598 31.286 31.823 0.102 0.000 0.675 172 V HN 0.408 nan 8.190 nan 0.000 0.461 173 E N 1.759 121.992 120.200 0.055 0.000 2.077 173 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 173 E C 2.233 178.872 176.600 0.065 0.000 0.989 173 E CA 1.715 58.149 56.400 0.058 0.000 0.800 173 E CB -0.869 28.855 29.700 0.039 0.000 0.746 173 E HN 0.463 nan 8.360 nan 0.000 0.452 174 G N 0.752 109.575 108.800 0.038 0.000 2.418 174 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.217 174 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.217 174 G C 1.710 176.613 174.900 0.005 0.000 1.158 174 G CA 1.050 46.164 45.100 0.023 0.000 0.771 174 G HN 0.335 nan 8.290 nan 0.000 0.545 175 I N -0.225 120.348 120.570 0.005 0.000 2.127 175 I HA -0.147 4.021 4.170 -0.003 0.000 0.241 175 I C 2.434 178.483 176.117 -0.113 0.000 1.075 175 I CA 1.205 62.501 61.300 -0.007 0.000 1.334 175 I CB -0.397 37.577 38.000 -0.044 0.000 1.040 175 I HN 0.173 nan 8.210 nan 0.000 0.405 176 F N 2.690 122.341 119.950 -0.498 0.000 2.063 176 F HA -0.328 4.198 4.527 -0.002 0.000 0.298 176 F C 2.392 177.962 175.800 -0.384 0.000 1.109 176 F CA 1.994 59.472 58.000 -0.870 0.000 1.212 176 F CB -0.585 37.840 39.000 -0.959 0.000 0.973 176 F HN 0.098 nan 8.300 nan 0.000 0.480 177 N N 0.478 118.984 118.700 -0.324 0.000 2.205 177 N HA -0.208 4.530 4.740 -0.003 0.000 0.186 177 N C 1.624 176.969 175.510 -0.274 0.000 1.015 177 N CA 1.513 54.368 53.050 -0.326 0.000 0.862 177 N CB -0.782 37.641 38.487 -0.107 0.000 0.986 177 N HN 0.449 nan 8.380 nan 0.000 0.429 178 D N 0.648 120.937 120.400 -0.184 0.000 2.117 178 D HA -0.056 4.582 4.640 -0.003 0.000 0.198 178 D C 1.913 178.132 176.300 -0.136 0.000 0.982 178 D CA 0.424 54.349 54.000 -0.124 0.000 0.828 178 D CB 0.040 40.820 40.800 -0.033 0.000 0.967 178 D HN -0.053 nan 8.370 nan 0.000 0.464 179 V N 0.099 119.933 119.914 -0.133 0.000 2.343 179 V HA -0.195 3.923 4.120 -0.003 0.000 0.247 179 V C 2.706 178.752 176.094 -0.079 0.000 1.051 179 V CA 1.189 63.495 62.300 0.010 0.000 1.036 179 V CB -0.272 31.553 31.823 0.002 0.000 0.654 179 V HN 0.100 nan 8.190 nan 0.000 0.451 180 V N -0.047 119.654 119.914 -0.356 0.000 2.358 180 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 180 V C 2.538 178.528 176.094 -0.173 0.000 1.047 180 V CA 2.071 64.179 62.300 -0.321 0.000 1.035 180 V CB -0.621 30.894 31.823 -0.514 0.000 0.658 180 V HN 0.595 nan 8.190 nan 0.000 0.452 181 E N 1.316 121.408 120.200 -0.180 0.000 2.085 181 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 181 E C 1.846 178.370 176.600 -0.127 0.000 0.994 181 E CA 2.150 58.468 56.400 -0.136 0.000 0.801 181 E CB -0.540 29.077 29.700 -0.138 0.000 0.743 181 E HN 0.712 nan 8.360 nan 0.000 0.453 182 N N -0.972 117.622 118.700 -0.176 0.000 2.166 182 N HA -0.123 4.615 4.740 -0.003 0.000 0.186 182 N C 1.678 177.146 175.510 -0.071 0.000 1.019 182 N CA 1.474 54.355 53.050 -0.283 0.000 0.856 182 N CB 0.020 38.049 38.487 -0.765 0.000 0.993 182 N HN 0.014 nan 8.380 nan 0.000 0.426 183 V N 1.132 121.120 119.914 0.123 0.000 2.427 183 V HA -0.210 3.909 4.120 -0.003 0.000 0.248 183 V C 2.240 178.403 176.094 0.116 0.000 1.051 183 V CA 1.386 63.811 62.300 0.209 0.000 1.048 183 V CB -0.458 31.460 31.823 0.160 0.000 0.666 183 V HN 0.333 nan 8.190 nan 0.000 0.456 184 K N 0.370 120.789 120.400 0.031 0.000 2.002 184 K HA -0.212 4.106 4.320 -0.003 0.000 0.209 184 K C 2.408 179.049 176.600 0.068 0.000 1.048 184 K CA 1.657 57.959 56.287 0.025 0.000 0.930 184 K CB -0.159 32.322 32.500 -0.031 0.000 0.714 184 K HN 0.330 nan 8.250 nan 0.000 0.438 185 R N 0.366 120.875 120.500 0.015 0.000 2.083 185 R HA -0.161 4.177 4.340 -0.003 0.000 0.237 185 R C 2.444 178.766 176.300 0.036 0.000 1.137 185 R CA 1.495 57.598 56.100 0.005 0.000 0.951 185 R CB -0.557 29.711 30.300 -0.054 0.000 0.851 185 R HN 0.204 nan 8.270 nan 0.000 0.434 186 L N 0.019 121.278 121.223 0.060 0.000 2.042 186 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 186 L C 2.079 179.018 176.870 0.114 0.000 1.076 186 L CA 1.732 56.627 54.840 0.092 0.000 0.749 186 L CB -0.617 41.547 42.059 0.174 0.000 0.893 186 L HN 0.140 nan 8.230 nan 0.000 0.432 187 Y N -0.355 119.968 120.300 0.039 0.000 2.153 187 Y HA -0.222 4.326 4.550 -0.003 0.000 0.289 187 Y C 2.578 178.487 175.900 0.016 0.000 1.127 187 Y CA 2.044 60.165 58.100 0.034 0.000 1.131 187 Y CB -0.048 38.431 38.460 0.033 0.000 0.995 187 Y HN 0.310 nan 8.280 nan 0.000 0.505 188 Q N -0.610 119.327 119.800 0.229 0.000 2.137 188 Q HA -0.111 4.227 4.340 -0.003 0.000 0.198 188 Q C 1.738 177.749 176.000 0.019 0.000 0.960 188 Q CA 1.317 57.203 55.803 0.137 0.000 0.847 188 Q CB 0.113 28.938 28.738 0.145 0.000 0.915 188 Q HN 0.512 nan 8.270 nan 0.000 0.448 189 E N 0.001 120.208 120.200 0.011 0.000 2.290 189 E HA 0.092 4.440 4.350 -0.003 0.000 0.197 189 E C 1.468 178.050 176.600 -0.030 0.000 0.948 189 E CA 0.699 57.091 56.400 -0.014 0.000 0.895 189 E CB 0.247 29.939 29.700 -0.013 0.000 0.865 189 E HN 0.221 nan 8.360 nan 0.000 0.486 190 A N 0.898 123.701 122.820 -0.029 0.000 2.195 190 A HA 0.014 4.332 4.320 -0.003 0.000 0.210 190 A C 0.505 178.052 177.584 -0.062 0.000 1.165 190 A CA 0.084 52.098 52.037 -0.038 0.000 0.806 190 A CB -0.174 18.812 19.000 -0.023 0.000 0.847 190 A HN 0.181 nan 8.150 nan 0.000 0.482 191 E N -1.012 119.126 120.200 -0.104 0.000 2.269 191 E HA -0.195 4.154 4.350 -0.003 0.000 0.223 191 E C -0.914 175.613 176.600 -0.123 0.000 1.244 191 E CA 0.519 56.809 56.400 -0.183 0.000 0.713 191 E CB -1.552 28.054 29.700 -0.156 0.000 1.178 191 E HN 0.629 nan 8.360 nan 0.000 0.370 192 L N -0.624 120.559 121.223 -0.065 0.000 2.309 192 L HA 0.704 5.042 4.340 -0.003 0.000 0.261 192 L C -0.141 176.777 176.870 0.080 0.000 1.021 192 L CA -1.232 53.609 54.840 0.001 0.000 0.823 192 L CB 2.098 44.163 42.059 0.010 0.000 1.366 192 L HN -0.181 nan 8.230 nan 0.000 0.423 193 V N 0.302 120.283 119.914 0.111 0.000 2.531 193 V HA 0.201 4.319 4.120 -0.003 0.000 0.301 193 V C 0.632 176.804 176.094 0.129 0.000 1.034 193 V CA -0.529 61.881 62.300 0.184 0.000 0.865 193 V CB 1.402 33.372 31.823 0.244 0.000 0.995 193 V HN 0.779 nan 8.190 nan 0.000 0.424 194 H N 4.543 123.640 119.070 0.044 0.000 2.319 194 H HA -0.162 4.393 4.556 -0.003 0.000 0.299 194 H C 1.740 176.998 175.328 -0.117 0.000 1.092 194 H CA 2.233 58.258 56.048 -0.038 0.000 1.302 194 H CB 0.414 30.139 29.762 -0.061 0.000 1.373 194 H HN 1.025 nan 8.280 nan 0.000 0.497 195 A N 0.123 123.014 122.820 0.119 0.000 3.383 195 A HA -0.232 4.086 4.320 -0.003 0.000 0.264 195 A C 0.867 178.406 177.584 -0.074 0.000 1.154 195 A CA 1.611 53.614 52.037 -0.058 0.000 1.179 195 A CB -1.928 16.855 19.000 -0.362 0.000 1.133 195 A HN 0.562 nan 8.150 nan 0.000 0.933 196 D N -1.498 119.000 120.400 0.162 0.000 2.914 196 D HA 0.390 5.028 4.640 -0.003 0.000 0.349 196 D C -0.452 175.867 176.300 0.031 0.000 1.540 196 D CA -0.255 53.796 54.000 0.085 0.000 0.778 196 D CB -0.081 40.719 40.800 0.001 0.000 1.213 196 D HN 0.457 nan 8.370 nan 0.000 0.451 197 L N 1.953 123.088 121.223 -0.148 0.000 2.361 197 L HA 0.568 4.906 4.340 -0.003 0.000 0.278 197 L C -0.095 176.618 176.870 -0.262 0.000 1.113 197 L CA 0.428 54.947 54.840 -0.535 0.000 0.849 197 L CB 0.478 42.193 42.059 -0.573 0.000 1.155 197 L HN 0.250 nan 8.230 nan 0.000 0.452 198 S N 2.605 118.146 115.700 -0.264 0.000 2.661 198 S HA 0.343 4.812 4.470 -0.003 0.000 0.268 198 S C 0.389 174.821 174.600 -0.279 0.000 1.162 198 S CA -0.198 57.907 58.200 -0.159 0.000 0.817 198 S CB 0.684 63.890 63.200 0.010 0.000 1.141 198 S HN 0.616 nan 8.310 nan 0.000 0.477 199 E N 0.438 120.347 120.200 -0.484 0.000 2.268 199 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 199 E C 0.899 177.148 176.600 -0.584 0.000 0.995 199 E CA 1.270 57.157 56.400 -0.856 0.000 0.836 199 E CB -0.665 27.942 29.700 -1.822 0.000 0.763 199 E HN 0.777 nan 8.360 nan 0.000 0.491 200 Y N 1.107 121.241 120.300 -0.276 0.000 2.509 200 Y HA 0.048 4.596 4.550 -0.003 0.000 0.293 200 Y C 1.292 177.111 175.900 -0.134 0.000 1.133 200 Y CA 0.891 58.892 58.100 -0.166 0.000 1.283 200 Y CB 0.181 38.571 38.460 -0.118 0.000 1.001 200 Y HN 0.058 nan 8.280 nan 0.000 0.555 201 N N -0.417 118.260 118.700 -0.038 0.000 2.299 201 N HA 0.271 5.010 4.740 -0.003 0.000 0.246 201 N C -0.448 175.008 175.510 -0.090 0.000 1.254 201 N CA 0.220 53.242 53.050 -0.046 0.000 0.879 201 N CB 0.853 39.314 38.487 -0.044 0.000 1.214 201 N HN 0.188 nan 8.380 nan 0.000 0.510 205 I N 4.123 124.461 120.570 -0.386 0.000 2.588 205 I HA 0.538 4.707 4.170 -0.003 0.000 0.278 205 I C -0.061 175.824 176.117 -0.387 0.000 1.144 205 I CA -0.416 60.679 61.300 -0.341 0.000 1.074 205 I CB 1.745 39.676 38.000 -0.115 0.000 1.235 205 I HN 0.640 nan 8.210 nan 0.000 0.472 206 D N 3.357 123.387 120.400 -0.616 0.000 2.734 206 D HA -0.255 4.383 4.640 -0.003 0.000 0.194 206 D C -0.098 175.951 176.300 -0.419 0.000 1.459 206 D CA 2.541 56.328 54.000 -0.356 0.000 1.925 206 D CB -0.355 40.360 40.800 -0.143 0.000 1.370 206 D HN 0.909 nan 8.370 nan 0.000 0.511 207 K N -0.740 119.363 120.400 -0.494 0.000 2.522 207 K HA 0.619 4.937 4.320 -0.003 0.000 0.275 207 K C -0.220 176.292 176.600 -0.147 0.000 1.006 207 K CA -0.536 55.599 56.287 -0.253 0.000 0.890 207 K CB 2.060 34.398 32.500 -0.269 0.000 1.475 207 K HN 0.289 nan 8.250 nan 0.000 0.441 208 V N -1.184 118.755 119.914 0.041 0.000 2.785 208 V HA 0.520 4.638 4.120 -0.003 0.000 0.300 208 V C -1.192 174.837 176.094 -0.108 0.000 1.062 208 V CA -0.231 62.176 62.300 0.179 0.000 1.029 208 V CB 0.037 32.018 31.823 0.263 0.000 1.024 208 V HN 0.715 nan 8.190 nan 0.000 0.477 209 Y N 2.281 122.641 120.300 0.100 0.000 2.442 209 Y HA 0.622 5.170 4.550 -0.003 0.000 0.344 209 Y C -0.139 175.920 175.900 0.266 0.000 0.976 209 Y CA -0.697 57.437 58.100 0.057 0.000 1.040 209 Y CB 2.184 40.646 38.460 0.003 0.000 1.228 209 Y HN 0.636 nan 8.280 nan 0.000 0.451 210 F N 4.772 124.792 119.950 0.116 0.000 2.385 210 F HA 0.653 5.179 4.527 -0.003 0.000 0.336 210 F C 0.298 176.161 175.800 0.105 0.000 1.100 210 F CA -0.891 57.155 58.000 0.076 0.000 1.116 210 F CB 1.197 40.239 39.000 0.070 0.000 1.166 210 F HN 0.344 nan 8.300 nan 0.000 0.511 211 I N -1.379 119.359 120.570 0.279 0.000 3.264 211 I HA 0.713 4.881 4.170 -0.003 0.000 0.315 211 I C -0.901 175.343 176.117 0.211 0.000 1.154 211 I CA -0.858 60.548 61.300 0.177 0.000 0.962 211 I CB 1.959 40.005 38.000 0.077 0.000 1.265 211 I HN 0.563 nan 8.210 nan 0.000 0.463 215 Q N 1.657 120.896 119.800 -0.934 0.000 2.425 215 Q HA 0.489 4.827 4.340 -0.003 0.000 0.204 215 Q C 1.019 176.710 176.000 -0.515 0.000 0.933 215 Q CA 0.750 56.116 55.803 -0.728 0.000 0.939 215 Q CB -0.231 28.038 28.738 -0.782 0.000 1.044 215 Q HN 0.664 nan 8.270 nan 0.000 0.513 216 A N 1.719 124.251 122.820 -0.480 0.000 2.531 216 A HA 0.366 4.684 4.320 -0.003 0.000 0.236 216 A C 0.422 177.916 177.584 -0.150 0.000 1.062 216 A CA 0.212 52.072 52.037 -0.294 0.000 0.760 216 A CB 0.162 18.997 19.000 -0.274 0.000 0.995 216 A HN 0.442 nan 8.150 nan 0.000 0.501 217 V N 0.135 120.023 119.914 -0.044 0.000 2.960 217 V HA 0.791 4.909 4.120 -0.003 0.000 0.315 217 V C 0.236 176.373 176.094 0.071 0.000 1.087 217 V CA -0.675 61.648 62.300 0.039 0.000 0.982 217 V CB 1.355 33.175 31.823 -0.004 0.000 1.039 217 V HN 0.828 nan 8.190 nan 0.000 0.437 218 T N 2.404 117.018 114.554 0.100 0.000 2.868 218 T HA 0.391 4.739 4.350 -0.003 0.000 0.292 218 T C 1.313 176.059 174.700 0.078 0.000 1.028 218 T CA -0.328 61.808 62.100 0.061 0.000 1.059 218 T CB 0.888 69.788 68.868 0.054 0.000 0.991 218 T HN 0.656 nan 8.240 nan 0.000 0.531 219 L N 1.257 122.473 121.223 -0.010 0.000 2.642 219 L HA -0.060 4.278 4.340 -0.003 0.000 0.236 219 L C 2.527 179.413 176.870 0.026 0.000 1.169 219 L CA 1.092 55.918 54.840 -0.023 0.000 0.851 219 L CB -0.473 41.492 42.059 -0.156 0.000 0.968 219 L HN 0.558 nan 8.230 nan 0.000 0.453 220 R N -1.297 119.230 120.500 0.044 0.000 2.200 220 R HA -0.017 4.321 4.340 -0.003 0.000 0.208 220 R C 0.663 177.007 176.300 0.073 0.000 1.033 220 R CA -0.073 56.051 56.100 0.040 0.000 1.000 220 R CB -0.083 30.230 30.300 0.021 0.000 0.906 220 R HN 0.291 nan 8.270 nan 0.000 0.462 221 H N 1.817 120.912 119.070 0.043 0.000 3.001 221 H HA 0.033 4.587 4.556 -0.003 0.000 0.334 221 H C -2.007 173.336 175.328 0.024 0.000 1.034 221 H CA -1.072 55.012 56.048 0.061 0.000 1.420 221 H CB 0.668 30.506 29.762 0.128 0.000 1.405 221 H HN -0.111 nan 8.280 nan 0.000 0.593 225 E N 1.665 121.918 120.200 0.088 0.000 2.077 225 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 225 E C 2.284 178.938 176.600 0.091 0.000 0.989 225 E CA 1.975 58.443 56.400 0.113 0.000 0.800 225 E CB -0.234 29.522 29.700 0.092 0.000 0.746 225 E HN 0.716 nan 8.360 nan 0.000 0.452 226 S N -0.354 115.346 115.700 0.001 0.000 2.368 226 S HA -0.158 4.310 4.470 -0.003 0.000 0.224 226 S C 2.074 176.740 174.600 0.110 0.000 1.029 226 S CA 0.912 59.117 58.200 0.010 0.000 0.988 226 S CB -0.721 62.429 63.200 -0.084 0.000 0.838 226 S HN 0.171 nan 8.310 nan 0.000 0.462 227 Y N 1.860 122.238 120.300 0.131 0.000 2.114 227 Y HA -0.038 4.510 4.550 -0.003 0.000 0.282 227 Y C 2.500 178.484 175.900 0.140 0.000 1.165 227 Y CA 0.480 58.664 58.100 0.140 0.000 1.148 227 Y CB -1.438 37.107 38.460 0.143 0.000 0.972 227 Y HN 0.315 nan 8.280 nan 0.000 0.504 228 L N 0.519 121.919 121.223 0.296 0.000 2.042 228 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 228 L C 2.022 179.008 176.870 0.193 0.000 1.076 228 L CA 1.883 56.855 54.840 0.220 0.000 0.749 228 L CB -0.691 41.483 42.059 0.191 0.000 0.893 228 L HN 0.233 nan 8.230 nan 0.000 0.432 229 E N -0.962 119.368 120.200 0.216 0.000 2.106 229 E HA -0.229 4.119 4.350 -0.003 0.000 0.192 229 E C 2.298 179.073 176.600 0.291 0.000 0.984 229 E CA 0.890 57.475 56.400 0.309 0.000 0.806 229 E CB -0.139 29.761 29.700 0.332 0.000 0.750 229 E HN 0.429 nan 8.360 nan 0.000 0.458 230 R N 0.963 121.598 120.500 0.224 0.000 2.083 230 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 230 R C 1.669 178.070 176.300 0.170 0.000 1.137 230 R CA 1.913 58.125 56.100 0.187 0.000 0.951 230 R CB 0.009 30.434 30.300 0.207 0.000 0.851 230 R HN 0.092 nan 8.270 nan 0.000 0.434 231 D N -0.253 120.246 120.400 0.166 0.000 2.092 231 D HA -0.155 4.484 4.640 -0.003 0.000 0.193 231 D C 1.958 178.337 176.300 0.132 0.000 0.994 231 D CA 1.390 55.455 54.000 0.109 0.000 0.828 231 D CB -0.359 40.489 40.800 0.080 0.000 0.963 231 D HN 0.088 nan 8.370 nan 0.000 0.450 232 V N 1.035 121.051 119.914 0.171 0.000 2.287 232 V HA -0.251 3.868 4.120 -0.003 0.000 0.248 232 V C 2.546 178.807 176.094 0.278 0.000 1.053 232 V CA 1.632 64.054 62.300 0.204 0.000 1.027 232 V CB -0.388 31.538 31.823 0.172 0.000 0.646 232 V HN 0.143 nan 8.190 nan 0.000 0.447 233 R N -0.032 120.644 120.500 0.293 0.000 2.091 233 R HA -0.162 4.176 4.340 -0.003 0.000 0.238 233 R C 2.284 178.699 176.300 0.192 0.000 1.136 233 R CA 1.681 57.917 56.100 0.227 0.000 0.959 233 R CB -0.422 29.950 30.300 0.119 0.000 0.856 233 R HN 0.533 nan 8.270 nan 0.000 0.437 234 N N 0.550 119.353 118.700 0.172 0.000 2.120 234 N HA -0.141 4.598 4.740 -0.003 0.000 0.188 234 N C 1.725 177.375 175.510 0.233 0.000 1.024 234 N CA 1.110 54.258 53.050 0.163 0.000 0.852 234 N CB -0.150 38.401 38.487 0.107 0.000 1.003 234 N HN 0.130 nan 8.380 nan 0.000 0.424 235 I N 1.595 122.327 120.570 0.271 0.000 2.163 235 I HA -0.160 4.008 4.170 -0.003 0.000 0.240 235 I C 2.273 178.742 176.117 0.587 0.000 1.081 235 I CA 0.734 62.309 61.300 0.457 0.000 1.353 235 I CB -1.060 37.173 38.000 0.389 0.000 1.054 235 I HN 0.066 nan 8.210 nan 0.000 0.407 236 I N 0.424 121.253 120.570 0.432 0.000 2.151 236 I HA -0.360 3.809 4.170 -0.003 0.000 0.243 236 I C 2.817 179.074 176.117 0.233 0.000 1.080 236 I CA 1.544 63.034 61.300 0.316 0.000 1.339 236 I CB -0.689 37.462 38.000 0.251 0.000 1.039 236 I HN 0.322 nan 8.210 nan 0.000 0.409 237 R N 0.903 121.531 120.500 0.212 0.000 2.073 237 R HA -0.229 4.110 4.340 -0.003 0.000 0.234 237 R C 2.531 178.914 176.300 0.139 0.000 1.134 237 R CA 1.842 58.026 56.100 0.139 0.000 0.952 237 R CB -0.524 29.852 30.300 0.127 0.000 0.850 237 R HN 0.233 nan 8.270 nan 0.000 0.433 238 F N 0.695 120.679 119.950 0.056 0.000 2.095 238 F HA -0.174 4.351 4.527 -0.002 0.000 0.298 238 F C 1.677 177.442 175.800 -0.059 0.000 1.104 238 F CA 1.612 59.579 58.000 -0.055 0.000 1.232 238 F CB -0.450 38.441 39.000 -0.181 0.000 0.987 238 F HN -0.030 nan 8.300 nan 0.000 0.475 239 F N 0.517 120.544 119.950 0.128 0.000 2.407 239 F HA -0.108 4.417 4.527 -0.003 0.000 0.299 239 F C 2.841 178.575 175.800 -0.111 0.000 1.097 239 F CA 1.112 59.113 58.000 0.001 0.000 1.422 239 F CB -1.057 37.960 39.000 0.028 0.000 1.067 239 F HN 0.110 nan 8.300 nan 0.000 0.539 240 S N 0.245 115.954 115.700 0.015 0.000 2.419 240 S HA -0.215 4.253 4.470 -0.003 0.000 0.233 240 S C 1.777 176.278 174.600 -0.166 0.000 1.016 240 S CA 0.976 59.136 58.200 -0.068 0.000 0.974 240 S CB -0.542 62.628 63.200 -0.050 0.000 0.786 240 S HN 0.423 nan 8.310 nan 0.000 0.492 241 K N -0.202 120.013 120.400 -0.308 0.000 2.442 241 K HA 0.009 4.327 4.320 -0.003 0.000 0.198 241 K C 0.303 176.423 176.600 -0.799 0.000 1.042 241 K CA 0.923 56.873 56.287 -0.562 0.000 0.958 241 K CB -0.192 31.869 32.500 -0.732 0.000 0.766 241 K HN 0.588 nan 8.250 nan 0.000 0.474 242 Y N -0.548 119.610 120.300 -0.237 0.000 2.612 242 Y HA 0.223 4.772 4.550 -0.002 0.000 0.250 242 Y C 1.151 176.995 175.900 -0.092 0.000 1.175 242 Y CA -0.123 57.877 58.100 -0.166 0.000 1.205 242 Y CB 1.245 39.597 38.460 -0.181 0.000 1.201 242 Y HN 0.157 nan 8.280 nan 0.000 0.532 243 G N 0.210 108.997 108.800 -0.022 0.000 2.141 243 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.242 243 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.242 243 G C -0.299 174.581 174.900 -0.032 0.000 0.982 243 G CA 0.075 45.158 45.100 -0.029 0.000 0.662 243 G HN 0.097 nan 8.290 nan 0.000 0.527 244 V N 2.297 122.187 119.914 -0.039 0.000 2.408 244 V HA 0.391 4.509 4.120 -0.003 0.000 0.267 244 V C 0.248 176.219 176.094 -0.205 0.000 1.047 244 V CA -0.581 61.627 62.300 -0.153 0.000 0.937 244 V CB 1.350 32.998 31.823 -0.293 0.000 0.999 244 V HN 0.229 nan 8.190 nan 0.000 0.472 245 K N 4.505 124.801 120.400 -0.172 0.000 2.227 245 K HA 0.814 5.132 4.320 -0.003 0.000 0.280 245 K C -0.208 176.296 176.600 -0.160 0.000 1.041 245 K CA -0.068 56.142 56.287 -0.129 0.000 0.905 245 K CB 1.828 34.286 32.500 -0.070 0.000 1.068 245 K HN 0.743 nan 8.250 nan 0.000 0.470 246 A N 2.762 125.509 122.820 -0.122 0.000 2.549 246 A HA 0.485 4.803 4.320 -0.003 0.000 0.297 246 A C -1.422 176.186 177.584 0.040 0.000 1.061 246 A CA -0.857 51.147 52.037 -0.055 0.000 0.690 246 A CB 1.222 20.142 19.000 -0.134 0.000 1.287 246 A HN 0.568 nan 8.150 nan 0.000 0.402 247 D N 1.206 121.653 120.400 0.078 0.000 2.217 247 D HA 0.332 4.970 4.640 -0.003 0.000 0.243 247 D C 0.840 177.228 176.300 0.147 0.000 1.054 247 D CA -0.270 53.794 54.000 0.106 0.000 0.838 247 D CB 1.360 42.204 40.800 0.074 0.000 1.162 247 D HN 0.422 nan 8.370 nan 0.000 0.472 248 F N 2.604 122.585 119.950 0.051 0.000 2.087 248 F HA -0.258 4.268 4.527 -0.003 0.000 0.299 248 F C 2.096 177.918 175.800 0.037 0.000 1.100 248 F CA 1.976 60.008 58.000 0.052 0.000 1.226 248 F CB 0.221 39.247 39.000 0.044 0.000 0.983 248 F HN 0.494 nan 8.300 nan 0.000 0.479 249 E N 0.553 120.730 120.200 -0.038 0.000 2.047 249 E HA -0.214 4.134 4.350 -0.003 0.000 0.191 249 E C 1.303 177.806 176.600 -0.161 0.000 0.987 249 E CA 0.780 57.085 56.400 -0.159 0.000 0.799 249 E CB -0.415 29.290 29.700 0.009 0.000 0.752 249 E HN 0.672 nan 8.360 nan 0.000 0.449 253 K N 0.250 120.518 120.400 -0.221 0.000 2.211 253 K HA -0.166 4.153 4.320 -0.003 0.000 0.203 253 K C 1.587 178.106 176.600 -0.134 0.000 1.050 253 K CA 1.513 57.705 56.287 -0.158 0.000 0.945 253 K CB 0.106 32.539 32.500 -0.111 0.000 0.732 253 K HN 0.344 nan 8.250 nan 0.000 0.451 254 E N 1.078 121.203 120.200 -0.125 0.000 2.051 254 E HA -0.149 4.199 4.350 -0.003 0.000 0.192 254 E C 1.747 178.275 176.600 -0.121 0.000 0.991 254 E CA 1.304 57.643 56.400 -0.102 0.000 0.799 254 E CB -0.158 29.489 29.700 -0.088 0.000 0.748 254 E HN -0.016 nan 8.360 nan 0.000 0.449 255 V N 1.048 120.862 119.914 -0.167 0.000 2.237 255 V HA -0.247 3.871 4.120 -0.003 0.000 0.245 255 V C 2.100 178.019 176.094 -0.293 0.000 1.046 255 V CA 2.421 64.602 62.300 -0.199 0.000 1.007 255 V CB -0.489 31.189 31.823 -0.241 0.000 0.638 255 V HN 0.271 nan 8.190 nan 0.000 0.445 256 K N 0.120 120.263 120.400 -0.429 0.000 2.525 256 K HA 0.210 4.528 4.320 -0.003 0.000 0.192 256 K C 1.257 177.783 176.600 -0.124 0.000 1.029 256 K CA 0.675 56.660 56.287 -0.502 0.000 1.029 256 K CB -0.008 32.198 32.500 -0.489 0.000 0.814 256 K HN 0.600 nan 8.250 nan 0.000 0.503 257 G N 2.505 111.253 108.800 -0.086 0.000 2.225 257 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.264 257 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.264 257 G C -0.418 174.468 174.900 -0.023 0.000 1.060 257 G CA 0.232 45.317 45.100 -0.025 0.000 0.833 257 G HN 0.420 nan 8.290 nan 0.000 0.498 258 E N 0.000 120.171 120.200 -0.048 0.000 2.725 258 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 258 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 258 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440