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 2jlu_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K 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 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 168 G C 0.000 174.932 174.900 0.053 0.000 0.946 168 G CA 0.000 45.130 45.100 0.050 0.000 0.502 169 S N -1.271 114.453 115.700 0.039 0.000 2.625 169 S HA 0.906 5.369 4.470 -0.011 0.000 0.271 169 S C 0.067 174.682 174.600 0.025 0.000 1.161 169 S CA 0.107 58.329 58.200 0.038 0.000 0.820 169 S CB 1.363 64.591 63.200 0.048 0.000 1.137 169 S HN 2.344 nan 8.310 nan 0.000 0.470 170 A N 1.495 124.329 122.820 0.023 0.000 2.272 170 A HA 0.576 4.890 4.320 -0.011 0.000 0.275 170 A C 1.458 179.055 177.584 0.023 0.000 1.096 170 A CA -0.764 51.285 52.037 0.020 0.000 0.822 170 A CB -0.280 18.730 19.000 0.017 0.000 1.088 170 A HN 0.918 nan 8.150 nan 0.000 0.495 171 M N 0.546 120.159 119.600 0.021 0.000 2.143 171 M HA -0.169 4.305 4.480 -0.011 0.000 0.258 171 M C 1.844 178.158 176.300 0.023 0.000 1.071 171 M CA 2.285 57.599 55.300 0.023 0.000 1.088 171 M CB -1.492 31.122 32.600 0.023 0.000 1.360 171 M HN 0.895 nan 8.290 nan 0.000 0.404 172 G N -0.620 108.194 108.800 0.023 0.000 2.833 172 G HA2 0.028 3.982 3.960 -0.011 0.000 0.210 172 G HA3 0.028 3.982 3.960 -0.011 0.000 0.210 172 G C 0.397 175.312 174.900 0.026 0.000 1.139 172 G CA -0.182 44.932 45.100 0.024 0.000 0.771 172 G HN 0.567 nan 8.290 nan 0.000 0.535 173 E N 1.442 121.659 120.200 0.028 0.000 2.248 173 E HA 0.462 4.806 4.350 -0.011 0.000 0.272 173 E C -2.765 173.858 176.600 0.038 0.000 1.008 173 E CA -2.443 53.977 56.400 0.034 0.000 0.856 173 E CB 2.062 31.784 29.700 0.037 0.000 1.120 173 E HN -0.071 nan 8.360 nan 0.000 0.397 174 P HA 0.015 nan 4.420 nan 0.000 0.272 174 P C -0.529 176.809 177.300 0.063 0.000 1.223 174 P CA -0.121 63.006 63.100 0.045 0.000 0.784 174 P CB 0.605 32.330 31.700 0.042 0.000 0.923 175 D N 0.736 121.175 120.400 0.065 0.000 2.389 175 D HA -0.060 4.574 4.640 -0.011 0.000 0.247 175 D C 0.897 177.272 176.300 0.126 0.000 1.128 175 D CA -0.033 54.023 54.000 0.094 0.000 0.884 175 D CB 0.375 41.221 40.800 0.078 0.000 1.194 175 D HN 0.404 nan 8.370 nan 0.000 0.441 176 Y N 3.095 123.409 120.300 0.023 0.000 2.274 176 Y HA -0.131 4.412 4.550 -0.011 0.000 0.290 176 Y C 0.629 176.547 175.900 0.029 0.000 1.145 176 Y CA 0.875 58.989 58.100 0.023 0.000 1.203 176 Y CB 0.332 38.802 38.460 0.017 0.000 0.984 176 Y HN 0.351 nan 8.280 nan 0.000 0.533 177 E N 0.862 121.180 120.200 0.195 0.000 2.174 177 E HA 0.453 4.796 4.350 -0.011 0.000 0.282 177 E C -1.580 175.060 176.600 0.067 0.000 0.992 177 E CA -0.520 55.950 56.400 0.116 0.000 0.803 177 E CB 1.263 31.076 29.700 0.188 0.000 1.090 177 E HN 0.039 nan 8.360 nan 0.000 0.396 178 V N 4.115 124.062 119.914 0.055 0.000 2.588 178 V HA 0.227 4.341 4.120 -0.011 0.000 0.304 178 V C -0.373 175.792 176.094 0.119 0.000 1.042 178 V CA -1.152 61.208 62.300 0.100 0.000 0.877 178 V CB 1.860 33.794 31.823 0.185 0.000 0.996 178 V HN 0.723 nan 8.190 nan 0.000 0.425 179 D N 3.158 123.596 120.400 0.063 0.000 2.434 179 D HA 0.005 4.639 4.640 -0.011 0.000 0.252 179 D C 1.405 177.759 176.300 0.089 0.000 1.185 179 D CA 0.170 54.196 54.000 0.043 0.000 0.886 179 D CB 1.218 42.008 40.800 -0.016 0.000 1.148 179 D HN 0.850 nan 8.370 nan 0.000 0.483 180 E N 2.721 123.007 120.200 0.143 0.000 2.338 180 E HA -0.205 4.139 4.350 -0.011 0.000 0.197 180 E C 1.004 177.707 176.600 0.172 0.000 1.007 180 E CA 0.736 57.291 56.400 0.258 0.000 0.849 180 E CB -0.053 29.741 29.700 0.156 0.000 0.774 180 E HN 0.550 nan 8.360 nan 0.000 0.506 181 D N 2.606 123.025 120.400 0.031 0.000 2.269 181 D HA -0.175 4.459 4.640 -0.011 0.000 0.208 181 D C 2.146 178.385 176.300 -0.101 0.000 0.963 181 D CA 1.021 55.012 54.000 -0.014 0.000 0.864 181 D CB -0.376 40.411 40.800 -0.021 0.000 0.936 181 D HN 0.599 nan 8.370 nan 0.000 0.505 182 I N -2.982 117.434 120.570 -0.257 0.000 2.756 182 I HA -0.088 4.076 4.170 -0.011 0.000 0.262 182 I C 1.177 177.007 176.117 -0.478 0.000 1.225 182 I CA 0.731 61.772 61.300 -0.432 0.000 1.472 182 I CB -0.632 37.014 38.000 -0.591 0.000 1.094 182 I HN -0.258 nan 8.210 nan 0.000 0.454 183 F N 1.380 121.311 119.950 -0.031 0.000 2.776 183 F HA 0.333 4.853 4.527 -0.011 0.000 0.300 183 F C 1.237 177.022 175.800 -0.026 0.000 1.116 183 F CA -0.377 57.607 58.000 -0.028 0.000 1.375 183 F CB -0.309 38.676 39.000 -0.025 0.000 1.109 183 F HN -0.178 nan 8.300 nan 0.000 0.585 184 R N 1.812 122.362 120.500 0.082 0.000 2.370 184 R HA 0.123 4.457 4.340 -0.011 0.000 0.309 184 R C 0.307 176.617 176.300 0.016 0.000 1.059 184 R CA -0.195 55.933 56.100 0.047 0.000 0.981 184 R CB 0.453 30.765 30.300 0.019 0.000 0.972 184 R HN 0.088 nan 8.270 nan 0.000 0.437 185 K N 2.739 123.153 120.400 0.022 0.000 2.527 185 K HA -0.127 4.186 4.320 -0.011 0.000 0.278 185 K C 0.425 177.017 176.600 -0.012 0.000 0.981 185 K CA 0.849 57.139 56.287 0.005 0.000 1.009 185 K CB 0.341 32.848 32.500 0.011 0.000 0.895 185 K HN 0.550 nan 8.250 nan 0.000 0.493 186 K N -0.393 119.991 120.400 -0.027 0.000 3.573 186 K HA -0.209 4.104 4.320 -0.011 0.000 0.280 186 K C -0.117 176.451 176.600 -0.053 0.000 1.257 186 K CA 0.895 57.160 56.287 -0.037 0.000 0.990 186 K CB -0.748 31.737 32.500 -0.025 0.000 1.297 186 K HN 0.508 nan 8.250 nan 0.000 0.488 187 R N 2.038 122.501 120.500 -0.062 0.000 2.229 187 R HA 0.430 4.764 4.340 -0.011 0.000 0.328 187 R C -0.903 175.315 176.300 -0.136 0.000 1.009 187 R CA -0.320 55.728 56.100 -0.087 0.000 0.864 187 R CB 0.719 30.970 30.300 -0.081 0.000 1.085 187 R HN 0.221 nan 8.270 nan 0.000 0.453 188 L N 4.494 125.619 121.223 -0.164 0.000 2.276 188 L HA 0.463 4.797 4.340 -0.011 0.000 0.286 188 L C -0.920 175.816 176.870 -0.223 0.000 1.024 188 L CA -0.302 54.375 54.840 -0.271 0.000 0.826 188 L CB 1.735 43.589 42.059 -0.342 0.000 1.211 188 L HN 0.721 nan 8.230 nan 0.000 0.422 189 T N 6.118 120.537 114.554 -0.226 0.000 2.744 189 T HA 0.455 4.799 4.350 -0.011 0.000 0.291 189 T C 0.065 174.695 174.700 -0.116 0.000 0.957 189 T CA -0.128 61.882 62.100 -0.150 0.000 1.002 189 T CB 0.671 69.451 68.868 -0.147 0.000 0.919 189 T HN 0.355 nan 8.240 nan 0.000 0.468 190 I N 4.155 124.698 120.570 -0.045 0.000 2.297 190 I HA 0.290 4.453 4.170 -0.011 0.000 0.291 190 I C 0.305 176.443 176.117 0.036 0.000 1.033 190 I CA -0.219 61.107 61.300 0.043 0.000 1.253 190 I CB 0.729 38.797 38.000 0.112 0.000 1.396 190 I HN 0.441 nan 8.210 nan 0.000 0.476 191 M N 5.856 125.482 119.600 0.044 0.000 2.152 191 M HA 0.181 4.654 4.480 -0.011 0.000 0.354 191 M C -0.624 175.697 176.300 0.035 0.000 1.173 191 M CA -0.450 54.863 55.300 0.022 0.000 1.110 191 M CB 0.542 33.143 32.600 0.002 0.000 1.366 191 M HN 0.384 nan 8.290 nan 0.000 0.415 192 D N 5.056 125.475 120.400 0.031 0.000 2.396 192 D HA 0.501 5.135 4.640 -0.011 0.000 0.225 192 D C -1.398 174.908 176.300 0.010 0.000 1.121 192 D CA -0.144 53.873 54.000 0.028 0.000 0.853 192 D CB 0.513 41.335 40.800 0.036 0.000 1.043 192 D HN 0.345 nan 8.370 nan 0.000 0.500 193 L N 3.010 124.227 121.223 -0.010 0.000 2.286 193 L HA 0.447 4.780 4.340 -0.011 0.000 0.265 193 L C 0.608 177.456 176.870 -0.035 0.000 1.012 193 L CA -1.205 53.607 54.840 -0.046 0.000 0.818 193 L CB 1.584 43.579 42.059 -0.107 0.000 1.337 193 L HN 0.448 nan 8.230 nan 0.000 0.438 194 H N -1.131 117.935 119.070 -0.008 0.000 2.547 194 H HA 0.366 4.915 4.556 -0.011 0.000 0.362 194 H C -2.564 172.755 175.328 -0.015 0.000 1.181 194 H CA -2.211 53.827 56.048 -0.017 0.000 1.376 194 H CB 0.527 30.281 29.762 -0.012 0.000 1.488 194 H HN 0.260 nan 8.280 nan 0.000 0.583 195 P HA 0.032 nan 4.420 nan 0.000 0.262 195 P C 0.851 178.226 177.300 0.124 0.000 1.182 195 P CA 1.731 64.880 63.100 0.082 0.000 0.761 195 P CB 0.300 32.036 31.700 0.060 0.000 0.795 196 G N 2.811 111.626 108.800 0.024 0.000 2.136 196 G HA2 -0.249 3.704 3.960 -0.011 0.000 0.242 196 G HA3 -0.249 3.704 3.960 -0.011 0.000 0.242 196 G C 0.787 175.658 174.900 -0.048 0.000 0.989 196 G CA 0.105 45.220 45.100 0.026 0.000 0.682 196 G HN 0.743 nan 8.290 nan 0.000 0.522 197 A N 0.037 122.720 122.820 -0.229 0.000 2.291 197 A HA 0.598 4.912 4.320 -0.011 0.000 0.220 197 A C 2.239 179.744 177.584 -0.131 0.000 1.262 197 A CA 1.475 53.329 52.037 -0.306 0.000 0.867 197 A CB -0.634 17.990 19.000 -0.628 0.000 0.888 197 A HN 2.435 nan 8.150 nan 0.000 0.487 198 G N 0.096 108.854 108.800 -0.070 0.000 2.149 198 G HA2 -0.318 3.635 3.960 -0.011 0.000 0.235 198 G HA3 -0.318 3.635 3.960 -0.011 0.000 0.235 198 G C 0.853 175.735 174.900 -0.029 0.000 1.018 198 G CA 0.744 45.825 45.100 -0.031 0.000 0.728 198 G HN 0.668 nan 8.290 nan 0.000 0.508 199 K N -0.611 119.764 120.400 -0.041 0.000 2.103 199 K HA -0.096 4.217 4.320 -0.011 0.000 0.207 199 K C 2.337 178.930 176.600 -0.011 0.000 1.048 199 K CA 2.299 58.568 56.287 -0.029 0.000 0.930 199 K CB -0.168 32.313 32.500 -0.032 0.000 0.716 199 K HN 0.373 nan 8.250 nan 0.000 0.444 200 T N 0.446 114.996 114.554 -0.006 0.000 2.953 200 T HA -0.019 4.324 4.350 -0.011 0.000 0.247 200 T C 1.507 176.215 174.700 0.013 0.000 1.029 200 T CA 1.237 63.340 62.100 0.004 0.000 1.144 200 T CB 0.048 68.919 68.868 0.004 0.000 0.870 200 T HN 0.432 nan 8.240 nan 0.000 0.446 201 K N 0.828 121.236 120.400 0.012 0.000 2.296 201 K HA 0.159 4.473 4.320 -0.011 0.000 0.200 201 K C 2.096 178.708 176.600 0.020 0.000 1.048 201 K CA 0.871 57.169 56.287 0.019 0.000 0.966 201 K CB 0.209 32.721 32.500 0.020 0.000 0.754 201 K HN 0.114 nan 8.250 nan 0.000 0.466 202 R N -0.107 120.402 120.500 0.014 0.000 2.191 202 R HA 0.326 4.659 4.340 -0.011 0.000 0.187 202 R C 2.216 178.526 176.300 0.017 0.000 1.078 202 R CA 0.233 56.344 56.100 0.017 0.000 1.139 202 R CB -0.124 30.184 30.300 0.012 0.000 1.120 202 R HN 0.031 nan 8.270 nan 0.000 0.536 203 I N 1.278 121.853 120.570 0.008 0.000 2.163 203 I HA -0.248 3.916 4.170 -0.011 0.000 0.240 203 I C 2.300 178.424 176.117 0.012 0.000 1.081 203 I CA 0.888 62.191 61.300 0.006 0.000 1.353 203 I CB -0.172 37.822 38.000 -0.009 0.000 1.054 203 I HN 0.089 nan 8.210 nan 0.000 0.407 204 L N 2.261 123.490 121.223 0.010 0.000 1.990 204 L HA -0.131 4.202 4.340 -0.011 0.000 0.213 204 L C -0.498 176.387 176.870 0.025 0.000 1.072 204 L CA 2.488 57.336 54.840 0.014 0.000 0.755 204 L CB -1.833 40.232 42.059 0.010 0.000 0.889 204 L HN 0.106 nan 8.230 nan 0.000 0.432 205 P HA -0.089 nan 4.420 nan 0.000 0.218 205 P C 1.744 179.065 177.300 0.035 0.000 1.149 205 P CA 1.513 64.632 63.100 0.032 0.000 0.817 205 P CB -0.086 31.634 31.700 0.034 0.000 0.785 206 S N 0.282 116.005 115.700 0.038 0.000 2.359 206 S HA -0.138 4.325 4.470 -0.011 0.000 0.224 206 S C 2.024 176.671 174.600 0.078 0.000 1.035 206 S CA 1.236 59.464 58.200 0.047 0.000 1.018 206 S CB -1.101 62.127 63.200 0.047 0.000 0.876 206 S HN 0.141 nan 8.310 nan 0.000 0.448 207 I N 1.132 121.756 120.570 0.091 0.000 2.179 207 I HA -0.154 4.010 4.170 -0.011 0.000 0.242 207 I C 2.206 178.423 176.117 0.167 0.000 1.088 207 I CA 0.988 62.389 61.300 0.167 0.000 1.357 207 I CB -0.546 37.503 38.000 0.082 0.000 1.051 207 I HN 0.149 nan 8.210 nan 0.000 0.409 208 V N 0.797 120.758 119.914 0.078 0.000 2.358 208 V HA -0.238 3.875 4.120 -0.011 0.000 0.246 208 V C 2.553 178.653 176.094 0.010 0.000 1.047 208 V CA 1.740 64.064 62.300 0.039 0.000 1.035 208 V CB -0.793 31.037 31.823 0.012 0.000 0.658 208 V HN 0.358 nan 8.190 nan 0.000 0.452 209 R N 0.037 120.541 120.500 0.007 0.000 2.091 209 R HA -0.231 4.102 4.340 -0.011 0.000 0.238 209 R C 2.370 178.630 176.300 -0.067 0.000 1.136 209 R CA 1.868 57.954 56.100 -0.023 0.000 0.959 209 R CB -0.321 29.969 30.300 -0.017 0.000 0.856 209 R HN 0.471 nan 8.270 nan 0.000 0.437 210 E N 0.785 120.947 120.200 -0.064 0.000 2.107 210 E HA -0.077 4.266 4.350 -0.011 0.000 0.191 210 E C 1.800 178.168 176.600 -0.388 0.000 0.982 210 E CA 1.336 57.619 56.400 -0.195 0.000 0.809 210 E CB -0.114 29.533 29.700 -0.090 0.000 0.756 210 E HN 0.318 nan 8.360 nan 0.000 0.459 211 A N 0.524 123.197 122.820 -0.245 0.000 1.908 211 A HA -0.162 4.152 4.320 -0.011 0.000 0.218 211 A C 2.285 179.774 177.584 -0.158 0.000 1.181 211 A CA 1.520 53.430 52.037 -0.212 0.000 0.627 211 A CB -0.812 18.196 19.000 0.013 0.000 0.818 211 A HN 0.343 nan 8.150 nan 0.000 0.445 212 L N -0.501 120.659 121.223 -0.104 0.000 2.017 212 L HA -0.221 4.113 4.340 -0.011 0.000 0.208 212 L C 2.540 179.351 176.870 -0.098 0.000 1.073 212 L CA 1.794 56.587 54.840 -0.078 0.000 0.745 212 L CB -0.409 41.620 42.059 -0.050 0.000 0.894 212 L HN 0.352 nan 8.230 nan 0.000 0.432 213 K N -0.089 120.233 120.400 -0.129 0.000 2.209 213 K HA -0.146 4.167 4.320 -0.011 0.000 0.204 213 K C 1.980 178.490 176.600 -0.149 0.000 1.048 213 K CA 1.093 57.302 56.287 -0.131 0.000 0.940 213 K CB -0.140 32.272 32.500 -0.148 0.000 0.729 213 K HN 0.308 nan 8.250 nan 0.000 0.451 214 R N 0.347 120.723 120.500 -0.207 0.000 2.317 214 R HA 0.144 4.478 4.340 -0.011 0.000 0.208 214 R C 0.059 176.284 176.300 -0.126 0.000 0.914 214 R CA -0.066 55.912 56.100 -0.203 0.000 1.060 214 R CB 0.172 30.264 30.300 -0.348 0.000 1.015 214 R HN 0.065 nan 8.270 nan 0.000 0.498 215 R N 0.447 120.888 120.500 -0.098 0.000 3.651 215 R HA -0.153 4.181 4.340 -0.011 0.000 0.292 215 R C -0.945 175.332 176.300 -0.038 0.000 1.161 215 R CA 0.291 56.357 56.100 -0.056 0.000 0.787 215 R CB -1.772 28.501 30.300 -0.045 0.000 1.249 215 R HN 0.176 nan 8.270 nan 0.000 0.476 216 L N 0.567 121.766 121.223 -0.041 0.000 2.326 216 L HA 0.301 4.634 4.340 -0.011 0.000 0.278 216 L C 0.901 177.794 176.870 0.038 0.000 1.092 216 L CA -0.701 54.141 54.840 0.003 0.000 0.810 216 L CB 0.938 43.005 42.059 0.014 0.000 1.153 216 L HN -0.001 nan 8.230 nan 0.000 0.439 217 R N 1.946 122.486 120.500 0.066 0.000 2.343 217 R HA 0.195 4.528 4.340 -0.011 0.000 0.326 217 R C -0.891 175.557 176.300 0.247 0.000 1.055 217 R CA 0.198 56.368 56.100 0.118 0.000 0.961 217 R CB 0.132 30.462 30.300 0.050 0.000 0.978 217 R HN 0.554 nan 8.270 nan 0.000 0.443 218 T N 5.502 120.181 114.554 0.208 0.000 2.829 218 T HA 0.420 4.764 4.350 -0.011 0.000 0.280 218 T C -1.171 173.462 174.700 -0.112 0.000 0.999 218 T CA -0.632 61.515 62.100 0.078 0.000 0.983 218 T CB 1.288 70.166 68.868 0.017 0.000 0.968 218 T HN 0.385 nan 8.240 nan 0.000 0.446 219 L N 4.282 125.232 121.223 -0.456 0.000 2.322 219 L HA 0.695 5.028 4.340 -0.011 0.000 0.281 219 L C -1.312 175.290 176.870 -0.446 0.000 1.014 219 L CA -0.595 53.782 54.840 -0.771 0.000 0.815 219 L CB 0.798 41.924 42.059 -1.554 0.000 1.247 219 L HN 0.630 nan 8.230 nan 0.000 0.421 220 I N 6.014 126.379 120.570 -0.342 0.000 2.404 220 I HA 0.407 4.570 4.170 -0.011 0.000 0.293 220 I C -0.892 175.102 176.117 -0.205 0.000 0.992 220 I CA -0.552 60.614 61.300 -0.223 0.000 1.149 220 I CB 1.618 39.528 38.000 -0.150 0.000 1.315 220 I HN 0.440 nan 8.210 nan 0.000 0.446 221 L N 6.033 127.166 121.223 -0.149 0.000 2.349 221 L HA 0.728 5.062 4.340 -0.011 0.000 0.278 221 L C -0.106 176.826 176.870 0.103 0.000 0.996 221 L CA -0.556 54.258 54.840 -0.043 0.000 0.825 221 L CB 1.803 43.777 42.059 -0.143 0.000 1.243 221 L HN 0.665 nan 8.230 nan 0.000 0.412 222 A N 5.040 127.895 122.820 0.058 0.000 2.317 222 A HA 0.716 5.029 4.320 -0.011 0.000 0.327 222 A C -1.896 175.440 177.584 -0.414 0.000 1.178 222 A CA -1.516 50.454 52.037 -0.112 0.000 0.817 222 A CB 0.954 19.880 19.000 -0.123 0.000 1.189 222 A HN 0.544 nan 8.150 nan 0.000 0.489 223 P HA -0.030 nan 4.420 nan 0.000 0.219 223 P C 0.589 177.504 177.300 -0.642 0.000 1.150 223 P CA 1.709 64.119 63.100 -1.151 0.000 0.814 223 P CB 0.044 30.865 31.700 -1.464 0.000 0.787 224 T N -4.937 109.314 114.554 -0.505 0.000 2.841 224 T HA 0.440 4.783 4.350 -0.011 0.000 0.296 224 T C 0.893 175.357 174.700 -0.394 0.000 1.166 224 T CA -0.907 60.948 62.100 -0.409 0.000 1.007 224 T CB 1.951 70.577 68.868 -0.405 0.000 1.253 224 T HN -0.220 nan 8.240 nan 0.000 0.511 225 R N 0.042 120.225 120.500 -0.528 0.000 2.148 225 R HA 0.042 4.375 4.340 -0.011 0.000 0.227 225 R C 2.160 178.107 176.300 -0.588 0.000 1.103 225 R CA 0.836 56.529 56.100 -0.678 0.000 0.983 225 R CB -0.678 28.882 30.300 -1.234 0.000 0.874 225 R HN 0.507 nan 8.270 nan 0.000 0.451 226 V N 0.359 119.951 119.914 -0.537 0.000 2.255 226 V HA -0.253 3.861 4.120 -0.011 0.000 0.247 226 V C 2.276 178.234 176.094 -0.226 0.000 1.051 226 V CA 1.808 63.874 62.300 -0.389 0.000 1.018 226 V CB -0.341 31.298 31.823 -0.306 0.000 0.641 226 V HN 0.120 nan 8.190 nan 0.000 0.445 227 V N 0.189 119.975 119.914 -0.212 0.000 2.343 227 V HA -0.262 3.851 4.120 -0.011 0.000 0.247 227 V C 2.710 178.750 176.094 -0.090 0.000 1.051 227 V CA 1.967 64.181 62.300 -0.143 0.000 1.036 227 V CB -1.216 30.495 31.823 -0.187 0.000 0.654 227 V HN 0.568 nan 8.190 nan 0.000 0.451 228 A N 0.163 122.915 122.820 -0.114 0.000 1.892 228 A HA -0.215 4.098 4.320 -0.011 0.000 0.218 228 A C 2.449 180.038 177.584 0.009 0.000 1.188 228 A CA 2.443 54.458 52.037 -0.037 0.000 0.631 228 A CB -0.906 18.055 19.000 -0.064 0.000 0.822 228 A HN 0.600 nan 8.150 nan 0.000 0.447 229 A N -0.622 122.204 122.820 0.010 0.000 1.902 229 A HA -0.162 4.152 4.320 -0.011 0.000 0.217 229 A C 1.942 179.575 177.584 0.083 0.000 1.181 229 A CA 1.770 53.858 52.037 0.086 0.000 0.623 229 A CB -0.439 18.701 19.000 0.233 0.000 0.818 229 A HN 0.477 nan 8.150 nan 0.000 0.443 230 E N -0.406 119.836 120.200 0.070 0.000 2.106 230 E HA -0.150 4.193 4.350 -0.011 0.000 0.192 230 E C 2.053 178.680 176.600 0.045 0.000 0.984 230 E CA 1.175 57.610 56.400 0.058 0.000 0.806 230 E CB -0.435 29.286 29.700 0.034 0.000 0.750 230 E HN 0.730 nan 8.360 nan 0.000 0.458 231 M N 0.554 120.181 119.600 0.046 0.000 2.117 231 M HA -0.143 4.331 4.480 -0.011 0.000 0.262 231 M C 2.294 178.660 176.300 0.111 0.000 1.065 231 M CA 1.243 56.585 55.300 0.071 0.000 1.114 231 M CB -0.172 32.477 32.600 0.081 0.000 1.361 231 M HN -0.040 nan 8.290 nan 0.000 0.408 232 E N 1.026 121.289 120.200 0.106 0.000 2.110 232 E HA -0.219 4.124 4.350 -0.011 0.000 0.193 232 E C 1.572 178.193 176.600 0.035 0.000 0.988 232 E CA 1.437 57.870 56.400 0.055 0.000 0.804 232 E CB -0.092 29.453 29.700 -0.258 0.000 0.745 232 E HN 0.553 nan 8.360 nan 0.000 0.458 233 E N -0.040 120.177 120.200 0.028 0.000 2.085 233 E HA -0.179 4.165 4.350 -0.011 0.000 0.194 233 E C 1.943 178.566 176.600 0.039 0.000 0.994 233 E CA 1.178 57.595 56.400 0.028 0.000 0.801 233 E CB -0.111 29.606 29.700 0.029 0.000 0.743 233 E HN 0.321 nan 8.360 nan 0.000 0.453 234 A N 0.643 123.492 122.820 0.049 0.000 2.016 234 A HA 0.000 4.314 4.320 -0.011 0.000 0.217 234 A C 1.970 179.589 177.584 0.059 0.000 1.162 234 A CA 0.566 52.632 52.037 0.047 0.000 0.662 234 A CB -0.086 18.939 19.000 0.041 0.000 0.812 234 A HN 0.105 nan 8.150 nan 0.000 0.450 235 L N -0.823 120.452 121.223 0.086 0.000 2.607 235 L HA 0.194 4.527 4.340 -0.011 0.000 0.228 235 L C 1.094 178.034 176.870 0.116 0.000 1.123 235 L CA -0.357 54.545 54.840 0.104 0.000 0.890 235 L CB -0.093 42.049 42.059 0.139 0.000 1.103 235 L HN 0.261 nan 8.230 nan 0.000 0.468 236 R N 0.971 121.527 120.500 0.093 0.000 2.480 236 R HA 0.180 4.513 4.340 -0.011 0.000 0.303 236 R C 1.114 177.455 176.300 0.069 0.000 0.985 236 R CA 1.253 57.400 56.100 0.079 0.000 1.051 236 R CB 0.172 30.498 30.300 0.044 0.000 0.935 236 R HN 0.323 nan 8.270 nan 0.000 0.410 237 G N 3.428 112.275 108.800 0.078 0.000 2.259 237 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.217 237 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.217 237 G C 0.036 174.972 174.900 0.060 0.000 1.001 237 G CA -0.201 44.936 45.100 0.060 0.000 0.627 237 G HN 0.495 nan 8.290 nan 0.000 0.501 238 L N 2.765 124.029 121.223 0.068 0.000 2.417 238 L HA 0.399 4.733 4.340 -0.011 0.000 0.268 238 L C -1.399 175.504 176.870 0.055 0.000 1.158 238 L CA -1.668 53.202 54.840 0.050 0.000 0.819 238 L CB 0.512 42.595 42.059 0.039 0.000 1.112 238 L HN 0.012 nan 8.230 nan 0.000 0.458 239 P HA 0.213 nan 4.420 nan 0.000 0.256 239 P C -0.713 176.584 177.300 -0.004 0.000 1.688 239 P CA 0.377 63.494 63.100 0.029 0.000 1.162 239 P CB -0.165 31.546 31.700 0.019 0.000 1.870 240 I N 2.673 123.232 120.570 -0.019 0.000 2.436 240 I HA 0.332 4.495 4.170 -0.011 0.000 0.289 240 I C 0.675 176.671 176.117 -0.201 0.000 1.010 240 I CA -1.276 59.912 61.300 -0.188 0.000 1.098 240 I CB 2.316 40.078 38.000 -0.396 0.000 1.266 240 I HN -0.005 nan 8.210 nan 0.000 0.434 241 R N 6.120 126.508 120.500 -0.188 0.000 2.272 241 R HA 0.210 4.543 4.340 -0.011 0.000 0.334 241 R C -1.592 174.558 176.300 -0.250 0.000 1.117 241 R CA -0.061 55.965 56.100 -0.124 0.000 0.966 241 R CB -0.280 29.993 30.300 -0.045 0.000 1.049 241 R HN 0.301 nan 8.270 nan 0.000 0.477 242 Y N 3.063 123.326 120.300 -0.062 0.000 2.393 242 Y HA 0.134 4.678 4.550 -0.010 0.000 0.338 242 Y C 0.602 176.442 175.900 -0.099 0.000 1.029 242 Y CA 0.156 58.217 58.100 -0.065 0.000 1.239 242 Y CB 1.390 39.826 38.460 -0.040 0.000 1.170 242 Y HN 0.465 nan 8.280 nan 0.000 0.515 243 Q N 2.686 122.508 119.800 0.035 0.000 2.553 243 Q HA 0.201 4.535 4.340 -0.011 0.000 0.395 243 Q C -0.375 175.637 176.000 0.020 0.000 0.971 243 Q CA -0.270 55.535 55.803 0.003 0.000 1.090 243 Q CB 1.003 29.736 28.738 -0.008 0.000 1.328 243 Q HN 0.610 nan 8.270 nan 0.000 0.413 244 T N -0.556 114.022 114.554 0.040 0.000 2.993 244 T HA 0.297 4.640 4.350 -0.011 0.000 0.312 244 T C -2.168 172.539 174.700 0.011 0.000 1.115 244 T CA -1.797 60.310 62.100 0.012 0.000 1.027 244 T CB 1.437 70.305 68.868 0.001 0.000 1.116 244 T HN -0.045 nan 8.240 nan 0.000 0.464 245 P HA 0.037 nan 4.420 nan 0.000 0.226 245 P C 1.193 178.518 177.300 0.043 0.000 1.146 245 P CA 0.632 63.743 63.100 0.018 0.000 0.773 245 P CB -0.029 31.680 31.700 0.015 0.000 0.772 246 A N -0.433 122.402 122.820 0.025 0.000 2.014 246 A HA 0.079 4.392 4.320 -0.011 0.000 0.218 246 A C 1.154 178.778 177.584 0.067 0.000 1.163 246 A CA 0.931 53.029 52.037 0.102 0.000 0.652 246 A CB -0.330 18.655 19.000 -0.024 0.000 0.808 246 A HN 0.141 nan 8.150 nan 0.000 0.449 247 V N -0.176 119.728 119.914 -0.017 0.000 2.656 247 V HA 0.477 4.591 4.120 -0.011 0.000 0.307 247 V C -0.833 175.210 176.094 -0.085 0.000 1.051 247 V CA -0.777 61.442 62.300 -0.135 0.000 0.893 247 V CB 1.878 33.446 31.823 -0.424 0.000 0.999 247 V HN 0.307 nan 8.190 nan 0.000 0.426 248 K N 2.241 122.592 120.400 -0.082 0.000 2.324 248 K HA 0.873 5.187 4.320 -0.011 0.000 0.253 248 K C -0.761 175.825 176.600 -0.024 0.000 0.932 248 K CA -0.211 56.065 56.287 -0.019 0.000 0.799 248 K CB 2.182 34.692 32.500 0.017 0.000 1.154 248 K HN 0.935 nan 8.250 nan 0.000 0.425 249 S N 0.773 116.508 115.700 0.059 0.000 2.656 249 S HA 0.381 4.844 4.470 -0.011 0.000 0.273 249 S C -1.554 173.150 174.600 0.173 0.000 1.168 249 S CA -1.204 57.052 58.200 0.094 0.000 0.817 249 S CB 1.000 64.265 63.200 0.108 0.000 1.146 249 S HN 0.411 nan 8.310 nan 0.000 0.475 250 D N 2.253 122.736 120.400 0.138 0.000 2.374 250 D HA 0.356 4.989 4.640 -0.011 0.000 0.240 250 D C -0.215 176.178 176.300 0.156 0.000 1.229 250 D CA 0.270 54.341 54.000 0.118 0.000 0.895 250 D CB -0.169 40.665 40.800 0.057 0.000 1.046 250 D HN 0.682 nan 8.370 nan 0.000 0.498 251 H N -1.505 117.603 119.070 0.063 0.000 2.476 251 H HA 0.551 5.101 4.556 -0.011 0.000 0.328 251 H C -0.438 174.913 175.328 0.039 0.000 1.073 251 H CA -1.021 55.062 56.048 0.058 0.000 1.229 251 H CB 1.351 31.154 29.762 0.068 0.000 1.432 251 H HN 0.045 nan 8.280 nan 0.000 0.477 252 T N 3.110 117.655 114.554 -0.015 0.000 2.874 252 T HA 0.267 4.611 4.350 -0.011 0.000 0.321 252 T C 1.320 176.037 174.700 0.028 0.000 1.075 252 T CA -0.294 61.775 62.100 -0.051 0.000 0.966 252 T CB -0.101 68.751 68.868 -0.027 0.000 1.001 252 T HN 0.967 nan 8.240 nan 0.000 0.476 253 G N 4.066 112.897 108.800 0.051 0.000 3.241 253 G HA2 -0.152 3.802 3.960 -0.011 0.000 0.197 253 G HA3 -0.152 3.802 3.960 -0.011 0.000 0.197 253 G C 1.055 175.987 174.900 0.054 0.000 1.198 253 G CA 0.120 45.275 45.100 0.093 0.000 1.156 253 G HN 0.747 nan 8.290 nan 0.000 0.516 254 R N -0.804 119.721 120.500 0.041 0.000 2.397 254 R HA 0.189 4.523 4.340 -0.011 0.000 0.241 254 R C 0.376 176.692 176.300 0.027 0.000 0.914 254 R CA -0.265 55.850 56.100 0.026 0.000 1.071 254 R CB 0.405 30.714 30.300 0.015 0.000 1.116 254 R HN 0.315 nan 8.270 nan 0.000 0.524 255 E N 0.656 120.879 120.200 0.039 0.000 2.442 255 E HA -0.062 4.282 4.350 -0.011 0.000 0.262 255 E C 0.911 177.525 176.600 0.024 0.000 1.004 255 E CA 0.292 56.709 56.400 0.028 0.000 0.928 255 E CB 0.507 30.224 29.700 0.029 0.000 0.937 255 E HN 0.308 nan 8.360 nan 0.000 0.446 256 I N -0.965 119.615 120.570 0.017 0.000 3.956 256 I HA 0.192 4.356 4.170 -0.011 0.000 0.333 256 I C -0.256 175.888 176.117 0.045 0.000 1.302 256 I CA -0.234 61.083 61.300 0.028 0.000 1.122 256 I CB 0.592 38.602 38.000 0.016 0.000 1.013 256 I HN 0.030 nan 8.210 nan 0.000 0.405 257 V N 2.864 122.783 119.914 0.008 0.000 2.384 257 V HA 0.440 4.554 4.120 -0.011 0.000 0.287 257 V C -0.929 175.120 176.094 -0.075 0.000 1.020 257 V CA -0.453 61.830 62.300 -0.029 0.000 0.850 257 V CB 1.399 33.182 31.823 -0.067 0.000 0.987 257 V HN 0.144 nan 8.190 nan 0.000 0.436 258 D N 3.878 124.232 120.400 -0.077 0.000 2.248 258 D HA 0.641 5.274 4.640 -0.011 0.000 0.246 258 D C -0.763 175.400 176.300 -0.229 0.000 1.027 258 D CA -0.238 53.689 54.000 -0.122 0.000 0.853 258 D CB 2.954 43.756 40.800 0.003 0.000 1.243 258 D HN 0.412 nan 8.370 nan 0.000 0.462 259 L N 2.950 124.019 121.223 -0.258 0.000 2.409 259 L HA 0.572 4.905 4.340 -0.011 0.000 0.272 259 L C -0.900 175.908 176.870 -0.104 0.000 0.980 259 L CA -0.373 54.334 54.840 -0.221 0.000 0.826 259 L CB 1.067 42.941 42.059 -0.309 0.000 1.268 259 L HN 0.473 nan 8.230 nan 0.000 0.407 260 M N 2.913 122.465 119.600 -0.080 0.000 2.813 260 M HA 0.517 4.991 4.480 -0.011 0.000 0.270 260 M C -1.435 174.859 176.300 -0.010 0.000 1.267 260 M CA -0.750 54.535 55.300 -0.025 0.000 0.822 260 M CB 1.723 34.321 32.600 -0.002 0.000 1.671 260 M HN 0.421 nan 8.290 nan 0.000 0.468 261 C N 1.321 120.621 119.300 0.001 0.000 2.604 261 C HA 0.272 4.726 4.460 -0.011 0.000 0.396 261 C C 1.826 176.893 174.990 0.129 0.000 1.282 261 C CA -0.009 59.014 59.018 0.007 0.000 2.292 261 C CB -0.371 27.334 27.740 -0.059 0.000 2.633 261 C HN 0.939 nan 8.230 nan 0.000 0.620 262 H N 1.210 120.277 119.070 -0.004 0.000 2.289 262 H HA -0.246 4.304 4.556 -0.010 0.000 0.294 262 H C 2.125 177.491 175.328 0.063 0.000 1.095 262 H CA 1.585 57.658 56.048 0.043 0.000 1.256 262 H CB -0.004 29.800 29.762 0.070 0.000 1.359 262 H HN 0.818 nan 8.280 nan 0.000 0.487 263 A N 0.527 123.448 122.820 0.168 0.000 2.015 263 A HA -0.138 4.175 4.320 -0.011 0.000 0.219 263 A C 2.425 180.032 177.584 0.038 0.000 1.163 263 A CA 1.717 53.793 52.037 0.065 0.000 0.646 263 A CB -0.650 18.364 19.000 0.024 0.000 0.806 263 A HN 0.374 nan 8.150 nan 0.000 0.448 264 T N -0.644 113.946 114.554 0.060 0.000 2.746 264 T HA -0.122 4.221 4.350 -0.011 0.000 0.267 264 T C 1.612 176.368 174.700 0.093 0.000 1.039 264 T CA 1.496 63.627 62.100 0.051 0.000 1.142 264 T CB -0.371 68.526 68.868 0.048 0.000 0.866 264 T HN 0.467 nan 8.240 nan 0.000 0.444 265 F N 2.297 122.223 119.950 -0.040 0.000 2.102 265 F HA -0.122 4.399 4.527 -0.011 0.000 0.298 265 F C 2.472 178.217 175.800 -0.091 0.000 1.105 265 F CA 1.290 59.252 58.000 -0.062 0.000 1.239 265 F CB -1.105 37.849 39.000 -0.076 0.000 0.991 265 F HN 0.055 nan 8.300 nan 0.000 0.474 266 T N -0.410 114.051 114.554 -0.155 0.000 2.720 266 T HA -0.192 4.151 4.350 -0.011 0.000 0.268 266 T C 1.905 176.467 174.700 -0.230 0.000 1.037 266 T CA 2.109 64.047 62.100 -0.269 0.000 1.144 266 T CB -0.697 68.093 68.868 -0.131 0.000 0.864 266 T HN 0.306 nan 8.240 nan 0.000 0.444 267 T N 1.782 116.251 114.554 -0.142 0.000 2.720 267 T HA -0.105 4.239 4.350 -0.011 0.000 0.268 267 T C 2.148 176.770 174.700 -0.130 0.000 1.037 267 T CA 1.078 63.103 62.100 -0.125 0.000 1.144 267 T CB -0.175 68.643 68.868 -0.082 0.000 0.864 267 T HN 0.360 nan 8.240 nan 0.000 0.444 268 R N 0.349 120.772 120.500 -0.127 0.000 2.081 268 R HA 0.052 4.386 4.340 -0.011 0.000 0.235 268 R C 2.523 178.711 176.300 -0.187 0.000 1.131 268 R CA 0.986 57.020 56.100 -0.110 0.000 0.960 268 R CB -0.585 29.701 30.300 -0.024 0.000 0.856 268 R HN 0.376 nan 8.270 nan 0.000 0.436 269 L N 0.591 121.595 121.223 -0.365 0.000 2.079 269 L HA -0.211 4.122 4.340 -0.011 0.000 0.210 269 L C 2.228 178.987 176.870 -0.185 0.000 1.081 269 L CA 1.258 55.861 54.840 -0.394 0.000 0.752 269 L CB -0.319 41.333 42.059 -0.679 0.000 0.896 269 L HN 0.211 nan 8.230 nan 0.000 0.433 270 L N -1.586 119.548 121.223 -0.149 0.000 2.418 270 L HA -0.003 4.331 4.340 -0.011 0.000 0.218 270 L C 1.301 178.149 176.870 -0.038 0.000 1.125 270 L CA 0.017 54.821 54.840 -0.061 0.000 0.835 270 L CB -0.037 41.973 42.059 -0.082 0.000 0.953 270 L HN 0.145 nan 8.230 nan 0.000 0.454 271 S N -1.032 114.630 115.700 -0.062 0.000 2.677 271 S HA 0.523 4.986 4.470 -0.011 0.000 0.290 271 S C 0.085 174.666 174.600 -0.032 0.000 1.124 271 S CA -0.468 57.704 58.200 -0.047 0.000 1.017 271 S CB 1.587 64.753 63.200 -0.057 0.000 1.215 271 S HN 0.211 nan 8.310 nan 0.000 0.524 272 S N 0.550 116.233 115.700 -0.027 0.000 2.511 272 S HA 0.467 4.931 4.470 -0.011 0.000 0.233 272 S C -0.545 174.045 174.600 -0.016 0.000 1.104 272 S CA -0.195 57.993 58.200 -0.020 0.000 1.129 272 S CB 0.173 63.363 63.200 -0.016 0.000 1.159 272 S HN 1.662 nan 8.310 nan 0.000 0.451 273 T N 0.273 114.820 114.554 -0.012 0.000 2.109 273 T HA -0.237 4.107 4.350 -0.011 0.000 0.561 273 T C -0.369 174.324 174.700 -0.012 0.000 0.876 273 T CA 0.472 62.565 62.100 -0.011 0.000 2.982 273 T CB -1.089 67.770 68.868 -0.015 0.000 1.780 273 T HN 1.004 nan 8.240 nan 0.000 0.436 274 R N 2.746 123.243 120.500 -0.005 0.000 2.368 274 R HA 0.734 5.067 4.340 -0.011 0.000 0.302 274 R C -0.141 176.161 176.300 0.005 0.000 1.002 274 R CA -0.742 55.356 56.100 -0.003 0.000 0.929 274 R CB 1.538 31.836 30.300 -0.004 0.000 1.073 274 R HN 0.637 nan 8.270 nan 0.000 0.464 275 V N 6.870 126.791 119.914 0.012 0.000 2.509 275 V HA 0.378 4.492 4.120 -0.011 0.000 0.284 275 V C -1.796 174.281 176.094 -0.028 0.000 1.047 275 V CA -1.707 60.622 62.300 0.048 0.000 0.952 275 V CB 1.496 33.372 31.823 0.088 0.000 0.988 275 V HN 0.835 nan 8.190 nan 0.000 0.469 276 P HA 0.135 nan 4.420 nan 0.000 0.269 276 P C -0.517 176.505 177.300 -0.464 0.000 1.215 276 P CA -0.301 62.563 63.100 -0.393 0.000 0.780 276 P CB 0.291 31.593 31.700 -0.663 0.000 0.898 277 N N 1.231 119.763 118.700 -0.279 0.000 2.895 277 N HA 0.088 4.821 4.740 -0.011 0.000 0.277 277 N C -0.830 174.601 175.510 -0.132 0.000 1.185 277 N CA -0.124 52.850 53.050 -0.126 0.000 1.106 277 N CB -0.881 37.581 38.487 -0.042 0.000 1.422 277 N HN 0.325 nan 8.380 nan 0.000 0.521 278 Y N 0.641 120.998 120.300 0.095 0.000 2.650 278 Y HA -0.078 4.466 4.550 -0.010 0.000 0.331 278 Y C 1.540 177.467 175.900 0.044 0.000 1.165 278 Y CA 0.047 58.179 58.100 0.054 0.000 1.473 278 Y CB 0.313 38.796 38.460 0.038 0.000 1.224 278 Y HN 0.494 nan 8.280 nan 0.000 0.533 279 N N 1.869 120.673 118.700 0.173 0.000 2.300 279 N HA -0.015 4.719 4.740 -0.011 0.000 0.179 279 N C -0.719 174.859 175.510 0.113 0.000 1.016 279 N CA 0.471 53.587 53.050 0.111 0.000 0.876 279 N CB 0.233 38.768 38.487 0.080 0.000 0.979 279 N HN 0.381 nan 8.380 nan 0.000 0.432 280 L N 0.578 121.879 121.223 0.131 0.000 2.436 280 L HA 0.531 4.865 4.340 -0.011 0.000 0.268 280 L C -1.823 175.053 176.870 0.010 0.000 0.974 280 L CA -0.542 54.348 54.840 0.084 0.000 0.826 280 L CB 1.603 43.740 42.059 0.129 0.000 1.291 280 L HN -0.092 nan 8.230 nan 0.000 0.406 281 I N 5.672 126.222 120.570 -0.033 0.000 2.447 281 I HA 0.457 4.621 4.170 -0.011 0.000 0.287 281 I C -0.943 175.126 176.117 -0.080 0.000 1.023 281 I CA -0.904 60.323 61.300 -0.121 0.000 1.083 281 I CB 2.059 39.996 38.000 -0.105 0.000 1.245 281 I HN 0.252 nan 8.210 nan 0.000 0.434 282 V N 7.045 126.889 119.914 -0.117 0.000 2.334 282 V HA 0.362 4.476 4.120 -0.011 0.000 0.281 282 V C 0.000 176.043 176.094 -0.085 0.000 1.016 282 V CA -0.441 61.821 62.300 -0.063 0.000 0.832 282 V CB 1.510 33.298 31.823 -0.058 0.000 0.999 282 V HN 0.718 nan 8.190 nan 0.000 0.439 283 M N 4.446 124.022 119.600 -0.039 0.000 2.066 283 M HA 0.472 4.946 4.480 -0.011 0.000 0.340 283 M C -0.671 175.589 176.300 -0.068 0.000 1.053 283 M CA -0.456 54.753 55.300 -0.152 0.000 0.983 283 M CB 0.907 33.256 32.600 -0.418 0.000 1.520 283 M HN 0.653 nan 8.290 nan 0.000 0.428 284 D N 3.792 124.198 120.400 0.011 0.000 2.304 284 D HA 0.120 4.753 4.640 -0.011 0.000 0.247 284 D C -0.294 176.047 176.300 0.068 0.000 1.089 284 D CA 0.874 54.892 54.000 0.030 0.000 0.910 284 D CB 0.821 41.626 40.800 0.007 0.000 1.199 284 D HN 0.682 nan 8.370 nan 0.000 0.426 285 E N 1.290 121.518 120.200 0.047 0.000 2.271 285 E HA -0.205 4.138 4.350 -0.011 0.000 0.223 285 E C 0.102 176.708 176.600 0.008 0.000 1.223 285 E CA 0.763 57.193 56.400 0.049 0.000 0.704 285 E CB -1.951 27.669 29.700 -0.134 0.000 1.194 285 E HN 0.495 nan 8.360 nan 0.000 0.375 286 A N 0.796 123.623 122.820 0.013 0.000 2.255 286 A HA -0.123 4.190 4.320 -0.011 0.000 0.206 286 A C 1.614 179.158 177.584 -0.067 0.000 1.193 286 A CA 1.171 53.088 52.037 -0.201 0.000 0.794 286 A CB -0.624 18.114 19.000 -0.437 0.000 0.794 286 A HN 0.569 nan 8.150 nan 0.000 0.481 287 H N -3.126 115.971 119.070 0.045 0.000 2.553 287 H HA 0.133 4.682 4.556 -0.011 0.000 0.265 287 H C 0.425 175.819 175.328 0.110 0.000 0.964 287 H CA -0.649 55.451 56.048 0.087 0.000 1.156 287 H CB -0.707 29.104 29.762 0.081 0.000 1.411 287 H HN 0.427 nan 8.280 nan 0.000 0.558 288 F N 4.397 123.934 119.950 -0.688 0.000 2.590 288 F HA -0.049 4.472 4.527 -0.010 0.000 0.389 288 F C 1.099 176.705 175.800 -0.322 0.000 1.049 288 F CA 0.454 58.148 58.000 -0.511 0.000 1.199 288 F CB 0.911 39.670 39.000 -0.401 0.000 1.058 288 F HN 0.158 nan 8.300 nan 0.000 0.556 289 T N 0.585 114.769 114.554 -0.616 0.000 3.122 289 T HA 0.048 4.392 4.350 -0.011 0.000 0.250 289 T C 0.236 174.243 174.700 -1.155 0.000 1.067 289 T CA -0.295 61.252 62.100 -0.921 0.000 0.966 289 T CB -0.527 67.706 68.868 -1.058 0.000 1.002 289 T HN 0.649 nan 8.240 nan 0.000 0.542 290 D N 3.381 123.038 120.400 -1.240 0.000 2.571 290 D HA 0.010 4.643 4.640 -0.011 0.000 0.231 290 D C -0.775 175.166 176.300 -0.597 0.000 1.133 290 D CA -1.172 52.289 54.000 -0.898 0.000 0.862 290 D CB 1.053 41.203 40.800 -1.083 0.000 1.179 290 D HN 0.041 nan 8.370 nan 0.000 0.474 291 P HA -0.191 nan 4.420 nan 0.000 0.216 291 P C 1.132 178.320 177.300 -0.186 0.000 1.150 291 P CA 0.898 63.843 63.100 -0.259 0.000 0.837 291 P CB -0.052 31.562 31.700 -0.142 0.000 0.786 292 C N -0.532 118.668 119.300 -0.166 0.000 2.422 292 C HA -0.040 4.414 4.460 -0.011 0.000 0.279 292 C C 3.246 178.190 174.990 -0.077 0.000 1.305 292 C CA 1.528 60.485 59.018 -0.101 0.000 1.757 292 C CB -1.962 25.736 27.740 -0.070 0.000 1.962 292 C HN 0.327 nan 8.230 nan 0.000 0.499 293 S N 0.320 115.947 115.700 -0.121 0.000 2.377 293 S HA -0.087 4.377 4.470 -0.011 0.000 0.223 293 S C 1.879 176.404 174.600 -0.125 0.000 1.030 293 S CA 1.466 59.630 58.200 -0.061 0.000 0.970 293 S CB -0.143 63.083 63.200 0.043 0.000 0.830 293 S HN 0.394 nan 8.310 nan 0.000 0.473 294 V N 2.471 122.285 119.914 -0.166 0.000 2.255 294 V HA -0.176 3.937 4.120 -0.011 0.000 0.247 294 V C 2.910 179.015 176.094 0.019 0.000 1.051 294 V CA 1.906 64.170 62.300 -0.061 0.000 1.018 294 V CB -1.460 30.313 31.823 -0.083 0.000 0.641 294 V HN 0.602 nan 8.190 nan 0.000 0.445 295 A N 0.073 122.889 122.820 -0.007 0.000 1.883 295 A HA -0.184 4.130 4.320 -0.011 0.000 0.217 295 A C 2.455 180.070 177.584 0.052 0.000 1.186 295 A CA 2.398 54.451 52.037 0.025 0.000 0.624 295 A CB -0.937 18.058 19.000 -0.009 0.000 0.822 295 A HN 0.615 nan 8.150 nan 0.000 0.444 296 A N -0.286 122.548 122.820 0.023 0.000 1.908 296 A HA -0.216 4.097 4.320 -0.011 0.000 0.218 296 A C 2.249 179.924 177.584 0.151 0.000 1.181 296 A CA 1.689 53.783 52.037 0.094 0.000 0.627 296 A CB -0.516 18.534 19.000 0.083 0.000 0.818 296 A HN 0.566 nan 8.150 nan 0.000 0.445 297 R N -0.975 119.543 120.500 0.029 0.000 2.120 297 R HA -0.091 4.242 4.340 -0.011 0.000 0.234 297 R C 2.380 178.805 176.300 0.208 0.000 1.123 297 R CA 0.924 57.053 56.100 0.048 0.000 0.975 297 R CB -0.595 29.635 30.300 -0.118 0.000 0.866 297 R HN 0.557 nan 8.270 nan 0.000 0.446 298 G N 0.468 109.389 108.800 0.202 0.000 2.459 298 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.217 298 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.217 298 G C 1.263 176.272 174.900 0.181 0.000 1.183 298 G CA 0.849 46.068 45.100 0.198 0.000 0.776 298 G HN 0.385 nan 8.290 nan 0.000 0.552 299 Y N 1.284 121.635 120.300 0.085 0.000 2.145 299 Y HA -0.080 4.463 4.550 -0.011 0.000 0.286 299 Y C 2.597 178.575 175.900 0.131 0.000 1.145 299 Y CA 1.608 59.760 58.100 0.085 0.000 1.148 299 Y CB -0.172 38.319 38.460 0.052 0.000 0.981 299 Y HN 0.195 nan 8.280 nan 0.000 0.507 300 I N 0.054 120.762 120.570 0.230 0.000 2.179 300 I HA -0.320 3.844 4.170 -0.011 0.000 0.242 300 I C 2.659 178.774 176.117 -0.002 0.000 1.088 300 I CA 1.667 63.053 61.300 0.144 0.000 1.357 300 I CB -0.694 37.479 38.000 0.288 0.000 1.051 300 I HN 0.347 nan 8.210 nan 0.000 0.409 301 S N -0.416 115.311 115.700 0.046 0.000 2.399 301 S HA -0.155 4.309 4.470 -0.011 0.000 0.231 301 S C 1.954 176.541 174.600 -0.021 0.000 1.022 301 S CA 1.645 59.843 58.200 -0.003 0.000 0.983 301 S CB -0.913 62.375 63.200 0.147 0.000 0.803 301 S HN 0.374 nan 8.310 nan 0.000 0.480 302 T N 2.298 116.827 114.554 -0.043 0.000 2.777 302 T HA 0.043 4.387 4.350 -0.011 0.000 0.266 302 T C 2.044 176.661 174.700 -0.138 0.000 1.040 302 T CA 0.980 63.031 62.100 -0.082 0.000 1.141 302 T CB -0.190 68.631 68.868 -0.079 0.000 0.868 302 T HN 0.291 nan 8.240 nan 0.000 0.444 303 R N 0.913 121.269 120.500 -0.240 0.000 2.091 303 R HA -0.026 4.308 4.340 -0.011 0.000 0.238 303 R C 2.507 178.747 176.300 -0.100 0.000 1.136 303 R CA 0.811 56.790 56.100 -0.202 0.000 0.959 303 R CB -1.438 28.712 30.300 -0.250 0.000 0.856 303 R HN 0.324 nan 8.270 nan 0.000 0.437 304 V N 1.582 121.440 119.914 -0.093 0.000 2.255 304 V HA -0.232 3.881 4.120 -0.011 0.000 0.247 304 V C 2.289 178.349 176.094 -0.058 0.000 1.051 304 V CA 1.871 64.125 62.300 -0.077 0.000 1.018 304 V CB -0.468 31.287 31.823 -0.114 0.000 0.641 304 V HN 0.374 nan 8.190 nan 0.000 0.445 305 E N -0.456 119.713 120.200 -0.052 0.000 2.153 305 E HA -0.207 4.137 4.350 -0.011 0.000 0.194 305 E C 2.109 178.691 176.600 -0.029 0.000 0.988 305 E CA 1.337 57.717 56.400 -0.034 0.000 0.811 305 E CB -0.205 29.482 29.700 -0.021 0.000 0.746 305 E HN 0.567 nan 8.360 nan 0.000 0.466 306 M N -0.811 118.767 119.600 -0.036 0.000 2.557 306 M HA 0.025 4.499 4.480 -0.011 0.000 0.259 306 M C 1.262 177.550 176.300 -0.020 0.000 1.086 306 M CA 0.928 56.212 55.300 -0.026 0.000 1.096 306 M CB 0.391 32.972 32.600 -0.032 0.000 1.424 306 M HN 0.246 nan 8.290 nan 0.000 0.488 307 G N 0.238 109.024 108.800 -0.023 0.000 2.137 307 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.237 307 G HA3 -0.206 3.748 3.960 -0.011 0.000 0.237 307 G C 0.571 175.466 174.900 -0.009 0.000 1.002 307 G CA 0.198 45.289 45.100 -0.015 0.000 0.702 307 G HN 0.432 nan 8.290 nan 0.000 0.515 308 E N -0.543 119.650 120.200 -0.013 0.000 2.400 308 E HA 0.493 4.836 4.350 -0.011 0.000 0.195 308 E C 1.228 177.837 176.600 0.015 0.000 1.012 308 E CA 1.131 57.532 56.400 0.001 0.000 0.875 308 E CB 0.686 30.386 29.700 -0.001 0.000 0.859 308 E HN 1.271 nan 8.360 nan 0.000 0.498 309 A N 0.155 122.977 122.820 0.003 0.000 2.606 309 A HA 0.754 5.067 4.320 -0.011 0.000 0.293 309 A C -1.265 176.314 177.584 -0.007 0.000 1.082 309 A CA -0.197 51.852 52.037 0.019 0.000 0.685 309 A CB 1.452 20.475 19.000 0.039 0.000 1.284 309 A HN 0.030 nan 8.150 nan 0.000 0.408 310 A N -0.034 122.788 122.820 0.003 0.000 2.312 310 A HA 0.936 5.250 4.320 -0.011 0.000 0.328 310 A C 0.075 177.623 177.584 -0.060 0.000 1.158 310 A CA 0.087 52.102 52.037 -0.036 0.000 0.821 310 A CB 1.008 20.001 19.000 -0.013 0.000 1.170 310 A HN 2.531 nan 8.150 nan 0.000 0.490 311 A N 1.160 123.900 122.820 -0.132 0.000 2.498 311 A HA 0.778 5.092 4.320 -0.011 0.000 0.298 311 A C -1.067 176.391 177.584 -0.209 0.000 1.075 311 A CA -0.408 51.536 52.037 -0.155 0.000 0.714 311 A CB 1.002 19.880 19.000 -0.204 0.000 1.299 311 A HN 0.757 nan 8.150 nan 0.000 0.407 312 I N 1.719 122.225 120.570 -0.106 0.000 2.439 312 I HA 0.382 4.545 4.170 -0.011 0.000 0.285 312 I C -1.437 174.785 176.117 0.176 0.000 1.021 312 I CA -0.261 61.002 61.300 -0.061 0.000 1.091 312 I CB 1.558 39.513 38.000 -0.075 0.000 1.242 312 I HN 0.427 nan 8.210 nan 0.000 0.439 313 F N 6.517 126.391 119.950 -0.126 0.000 2.385 313 F HA 0.528 5.048 4.527 -0.011 0.000 0.360 313 F C 0.144 175.913 175.800 -0.050 0.000 1.122 313 F CA -1.169 56.762 58.000 -0.115 0.000 1.090 313 F CB 1.256 40.158 39.000 -0.163 0.000 1.150 313 F HN 0.238 nan 8.300 nan 0.000 0.472 314 M N 3.256 122.934 119.600 0.130 0.000 2.227 314 M HA 0.488 4.961 4.480 -0.011 0.000 0.335 314 M C -0.172 176.182 176.300 0.090 0.000 1.053 314 M CA -0.300 55.048 55.300 0.080 0.000 0.973 314 M CB 2.290 34.913 32.600 0.038 0.000 1.623 314 M HN 0.571 nan 8.290 nan 0.000 0.434 315 T N 0.868 115.477 114.554 0.092 0.000 3.225 315 T HA 0.504 4.847 4.350 -0.011 0.000 0.356 315 T C 0.144 174.861 174.700 0.029 0.000 1.460 315 T CA -0.170 61.992 62.100 0.103 0.000 1.126 315 T CB 1.372 70.381 68.868 0.235 0.000 1.321 315 T HN 0.716 nan 8.240 nan 0.000 0.478 316 A N 2.564 125.371 122.820 -0.023 0.000 2.119 316 A HA 0.263 4.576 4.320 -0.011 0.000 0.217 316 A C 1.276 178.805 177.584 -0.091 0.000 1.153 316 A CA 1.394 53.403 52.037 -0.046 0.000 0.692 316 A CB -0.372 18.602 19.000 -0.044 0.000 0.799 316 A HN 1.233 nan 8.150 nan 0.000 0.458 317 T N -1.304 113.139 114.554 -0.185 0.000 3.410 317 T HA 0.461 4.805 4.350 -0.011 0.000 0.328 317 T C -2.991 171.639 174.700 -0.117 0.000 1.567 317 T CA -1.897 60.068 62.100 -0.225 0.000 1.626 317 T CB 1.196 69.807 68.868 -0.429 0.000 0.939 317 T HN 0.101 nan 8.240 nan 0.000 0.656 318 P HA 0.311 nan 4.420 nan 0.000 0.272 318 P C -2.676 174.682 177.300 0.096 0.000 1.230 318 P CA -1.603 61.557 63.100 0.100 0.000 0.788 318 P CB -0.388 31.377 31.700 0.108 0.000 0.949 319 P HA -0.067 nan 4.420 nan 0.000 0.259 319 P C 1.074 178.403 177.300 0.048 0.000 1.155 319 P CA 1.793 64.954 63.100 0.102 0.000 0.759 319 P CB -0.606 31.151 31.700 0.095 0.000 0.753 320 G N 1.787 110.605 108.800 0.029 0.000 2.179 320 G HA2 -0.211 3.742 3.960 -0.011 0.000 0.220 320 G HA3 -0.211 3.742 3.960 -0.011 0.000 0.220 320 G C 0.278 175.181 174.900 0.005 0.000 0.990 320 G CA -0.158 44.947 45.100 0.009 0.000 0.646 320 G HN 0.567 nan 8.290 nan 0.000 0.517 321 S N 0.263 115.966 115.700 0.005 0.000 2.533 321 S HA 0.522 4.985 4.470 -0.011 0.000 0.282 321 S C 1.519 176.105 174.600 -0.024 0.000 1.304 321 S CA 0.656 58.844 58.200 -0.020 0.000 1.063 321 S CB 0.642 63.815 63.200 -0.046 0.000 0.881 321 S HN 0.901 nan 8.310 nan 0.000 0.493 322 I N -1.210 119.340 120.570 -0.034 0.000 4.864 322 I HA 0.350 4.514 4.170 -0.011 0.000 0.337 322 I C -0.071 176.012 176.117 -0.056 0.000 1.283 322 I CA -0.297 60.984 61.300 -0.032 0.000 1.350 322 I CB 0.239 38.232 38.000 -0.012 0.000 1.412 322 I HN 0.322 nan 8.210 nan 0.000 0.487 323 D N 4.498 124.859 120.400 -0.065 0.000 2.365 323 D HA 0.267 4.901 4.640 -0.011 0.000 0.237 323 D C -1.674 174.510 176.300 -0.192 0.000 1.190 323 D CA -2.096 51.860 54.000 -0.075 0.000 0.867 323 D CB 1.668 42.450 40.800 -0.030 0.000 1.050 323 D HN 0.055 nan 8.370 nan 0.000 0.491 324 P HA 0.070 nan 4.420 nan 0.000 0.241 324 P C -0.233 176.515 177.300 -0.920 0.000 1.191 324 P CA 0.417 63.084 63.100 -0.720 0.000 0.771 324 P CB 0.025 31.096 31.700 -1.049 0.000 0.929 325 F N 0.909 120.754 119.950 -0.175 0.000 2.542 325 F HA 0.365 4.885 4.527 -0.012 0.000 0.323 325 F C -1.925 173.798 175.800 -0.129 0.000 1.411 325 F CA -2.494 55.400 58.000 -0.176 0.000 1.124 325 F CB 0.005 38.923 39.000 -0.137 0.000 1.331 325 F HN -0.114 nan 8.300 nan 0.000 0.560 326 P HA 0.078 nan 4.420 nan 0.000 0.289 326 P C -0.334 176.938 177.300 -0.048 0.000 1.299 326 P CA -0.489 62.594 63.100 -0.028 0.000 0.766 326 P CB 0.820 32.493 31.700 -0.044 0.000 1.226 327 Q N -0.115 119.628 119.800 -0.094 0.000 2.361 327 Q HA 0.245 4.579 4.340 -0.011 0.000 0.276 327 Q C -0.208 175.597 176.000 -0.326 0.000 1.022 327 Q CA 0.330 55.990 55.803 -0.238 0.000 0.898 327 Q CB 0.219 28.742 28.738 -0.358 0.000 1.246 327 Q HN 0.534 nan 8.270 nan 0.000 0.410 328 S N 1.964 117.488 115.700 -0.293 0.000 2.632 328 S HA 0.398 4.862 4.470 -0.011 0.000 0.289 328 S C 0.091 174.617 174.600 -0.124 0.000 1.115 328 S CA -1.014 57.100 58.200 -0.144 0.000 0.889 328 S CB 1.273 64.455 63.200 -0.031 0.000 1.116 328 S HN 0.665 nan 8.310 nan 0.000 0.486 329 N N 0.638 119.364 118.700 0.042 0.000 2.409 329 N HA 0.128 4.862 4.740 -0.011 0.000 0.179 329 N C 0.028 175.561 175.510 0.038 0.000 1.032 329 N CA 0.620 53.718 53.050 0.079 0.000 0.898 329 N CB 0.151 38.717 38.487 0.131 0.000 0.971 329 N HN 0.570 nan 8.380 nan 0.000 0.441 330 S N -0.339 115.380 115.700 0.031 0.000 2.549 330 S HA 0.505 4.969 4.470 -0.011 0.000 0.280 330 S C -2.760 171.854 174.600 0.022 0.000 1.109 330 S CA -1.485 56.732 58.200 0.030 0.000 0.905 330 S CB 1.615 64.843 63.200 0.046 0.000 1.081 330 S HN -0.222 nan 8.310 nan 0.000 0.477 331 P HA 0.233 nan 4.420 nan 0.000 0.265 331 P C -1.068 176.256 177.300 0.039 0.000 1.187 331 P CA 0.276 63.387 63.100 0.018 0.000 0.766 331 P CB 0.175 31.885 31.700 0.016 0.000 0.820 332 I N 1.699 122.295 120.570 0.043 0.000 2.406 332 I HA 0.235 4.399 4.170 -0.011 0.000 0.290 332 I C 0.651 176.814 176.117 0.076 0.000 0.999 332 I CA -0.743 60.604 61.300 0.077 0.000 1.124 332 I CB 1.785 39.840 38.000 0.092 0.000 1.289 332 I HN 0.292 nan 8.210 nan 0.000 0.441 333 E N 6.325 126.578 120.200 0.089 0.000 2.052 333 E HA 0.097 4.440 4.350 -0.011 0.000 0.283 333 E C -1.034 175.639 176.600 0.122 0.000 1.071 333 E CA -0.590 55.853 56.400 0.071 0.000 0.851 333 E CB 0.546 30.276 29.700 0.050 0.000 1.066 333 E HN 0.403 nan 8.360 nan 0.000 0.396 334 D N 5.658 126.133 120.400 0.126 0.000 2.316 334 D HA 0.237 4.871 4.640 -0.011 0.000 0.245 334 D C -0.088 176.319 176.300 0.178 0.000 1.171 334 D CA 0.097 54.255 54.000 0.264 0.000 0.856 334 D CB 0.830 41.726 40.800 0.160 0.000 1.090 334 D HN 0.436 nan 8.370 nan 0.000 0.476 335 I N 1.484 122.127 120.570 0.122 0.000 2.466 335 I HA 0.165 4.329 4.170 -0.011 0.000 0.289 335 I C 0.226 176.014 176.117 -0.549 0.000 1.026 335 I CA -0.749 60.443 61.300 -0.180 0.000 1.078 335 I CB 2.279 40.124 38.000 -0.257 0.000 1.249 335 I HN 0.140 nan 8.210 nan 0.000 0.429 336 E N 7.209 126.989 120.200 -0.701 0.000 2.146 336 E HA 0.538 4.881 4.350 -0.011 0.000 0.282 336 E C -0.972 175.265 176.600 -0.606 0.000 0.989 336 E CA -0.542 55.249 56.400 -1.015 0.000 0.799 336 E CB 1.057 30.215 29.700 -0.902 0.000 1.088 336 E HN 0.505 nan 8.360 nan 0.000 0.397 337 R N 2.956 123.118 120.500 -0.564 0.000 2.707 337 R HA 0.163 4.496 4.340 -0.011 0.000 0.272 337 R C -1.080 175.104 176.300 -0.193 0.000 1.011 337 R CA -0.900 54.954 56.100 -0.409 0.000 0.893 337 R CB 1.784 31.673 30.300 -0.685 0.000 1.233 337 R HN 0.597 nan 8.270 nan 0.000 0.464 338 E N 2.164 122.347 120.200 -0.029 0.000 2.414 338 E HA 0.092 4.436 4.350 -0.011 0.000 0.263 338 E C -0.838 175.930 176.600 0.280 0.000 1.000 338 E CA 0.223 56.699 56.400 0.126 0.000 0.914 338 E CB 0.577 30.390 29.700 0.189 0.000 0.948 338 E HN 0.300 nan 8.360 nan 0.000 0.444 339 I N 6.739 127.393 120.570 0.140 0.000 2.436 339 I HA 0.284 4.448 4.170 -0.011 0.000 0.289 339 I C -2.064 174.000 176.117 -0.089 0.000 1.010 339 I CA -2.533 58.772 61.300 0.009 0.000 1.098 339 I CB 1.805 39.786 38.000 -0.032 0.000 1.266 339 I HN 0.497 nan 8.210 nan 0.000 0.434 340 P HA 0.062 nan 4.420 nan 0.000 0.268 340 P C -0.157 177.179 177.300 0.060 0.000 1.204 340 P CA -0.017 62.891 63.100 -0.321 0.000 0.768 340 P CB 0.506 31.773 31.700 -0.722 0.000 0.842 341 E N 1.307 121.548 120.200 0.068 0.000 2.452 341 E HA 0.113 4.456 4.350 -0.011 0.000 0.197 341 E C 0.435 177.067 176.600 0.053 0.000 1.022 341 E CA -0.066 56.390 56.400 0.093 0.000 0.890 341 E CB 0.231 29.983 29.700 0.086 0.000 0.918 341 E HN 0.253 nan 8.360 nan 0.000 0.496 342 R N 0.384 120.924 120.500 0.066 0.000 2.922 342 R HA 0.370 4.703 4.340 -0.011 0.000 0.256 342 R C -0.758 175.623 176.300 0.134 0.000 1.138 342 R CA -0.752 55.383 56.100 0.058 0.000 0.995 342 R CB 1.438 31.771 30.300 0.056 0.000 1.226 342 R HN -0.113 nan 8.270 nan 0.000 0.481 343 S N 0.981 116.710 115.700 0.048 0.000 2.558 343 S HA 0.133 4.596 4.470 -0.011 0.000 0.291 343 S C -0.809 173.883 174.600 0.153 0.000 1.306 343 S CA 0.279 58.466 58.200 -0.022 0.000 1.056 343 S CB -0.044 63.073 63.200 -0.138 0.000 0.836 343 S HN 0.440 nan 8.310 nan 0.000 0.504 344 W N 2.809 124.079 121.300 -0.051 0.000 2.882 344 W HA 0.646 5.297 4.660 -0.016 0.000 0.345 344 W C 0.299 176.847 176.519 0.048 0.000 1.125 344 W CA -0.971 56.400 57.345 0.043 0.000 1.167 344 W CB 0.627 30.163 29.460 0.126 0.000 1.431 344 W HN 0.586 nan 8.180 nan 0.000 0.543 345 N N 0.211 119.025 118.700 0.190 0.000 2.407 345 N HA 0.126 4.860 4.740 -0.011 0.000 0.182 345 N C -0.005 175.609 175.510 0.174 0.000 1.079 345 N CA 0.748 53.834 53.050 0.060 0.000 0.882 345 N CB 0.600 39.113 38.487 0.043 0.000 1.106 345 N HN 0.643 nan 8.380 nan 0.000 0.461 346 T N -5.546 109.210 114.554 0.336 0.000 2.739 346 T HA 0.565 4.909 4.350 -0.011 0.000 0.303 346 T C 0.583 175.443 174.700 0.267 0.000 1.389 346 T CA -0.174 62.091 62.100 0.274 0.000 1.001 346 T CB 1.557 70.504 68.868 0.132 0.000 1.436 346 T HN 0.238 nan 8.240 nan 0.000 0.500 347 G N -0.141 108.701 108.800 0.070 0.000 2.176 347 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.253 347 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.253 347 G C 0.001 174.587 174.900 -0.523 0.000 0.979 347 G CA 0.280 45.249 45.100 -0.219 0.000 0.641 347 G HN 0.832 nan 8.290 nan 0.000 0.530 348 F N 1.095 121.015 119.950 -0.051 0.000 2.749 348 F HA 0.359 4.878 4.527 -0.013 0.000 0.380 348 F C 1.029 176.644 175.800 -0.309 0.000 1.365 348 F CA -0.645 57.139 58.000 -0.359 0.000 1.186 348 F CB 0.790 39.203 39.000 -0.979 0.000 1.080 348 F HN -0.089 nan 8.300 nan 0.000 0.513 349 D N 0.803 121.247 120.400 0.074 0.000 2.182 349 D HA -0.213 4.420 4.640 -0.011 0.000 0.201 349 D C 2.251 178.624 176.300 0.121 0.000 0.986 349 D CA 1.330 55.405 54.000 0.124 0.000 0.847 349 D CB -0.237 40.646 40.800 0.139 0.000 0.942 349 D HN 0.583 nan 8.370 nan 0.000 0.467 350 W N 1.178 122.545 121.300 0.111 0.000 2.364 350 W HA -0.119 4.534 4.660 -0.011 0.000 0.281 350 W C 1.515 178.116 176.519 0.136 0.000 1.219 350 W CA 0.341 57.745 57.345 0.098 0.000 1.220 350 W CB -1.047 28.430 29.460 0.028 0.000 1.127 350 W HN 0.005 nan 8.180 nan 0.000 0.556 351 I N 2.197 122.395 120.570 -0.620 0.000 2.163 351 I HA -0.264 3.900 4.170 -0.011 0.000 0.240 351 I C 2.692 178.927 176.117 0.197 0.000 1.081 351 I CA 2.638 63.663 61.300 -0.457 0.000 1.353 351 I CB -0.855 36.728 38.000 -0.695 0.000 1.054 351 I HN -0.028 nan 8.210 nan 0.000 0.407 352 T N -3.604 111.078 114.554 0.213 0.000 3.065 352 T HA 0.056 4.400 4.350 -0.011 0.000 0.252 352 T C 1.285 176.140 174.700 0.258 0.000 1.099 352 T CA 0.222 62.503 62.100 0.302 0.000 1.063 352 T CB -0.100 68.914 68.868 0.244 0.000 0.948 352 T HN 0.106 nan 8.240 nan 0.000 0.506 353 D N 0.471 121.012 120.400 0.235 0.000 2.234 353 D HA 0.075 4.709 4.640 -0.011 0.000 0.205 353 D C 0.343 176.771 176.300 0.213 0.000 0.962 353 D CA 0.223 54.342 54.000 0.199 0.000 0.855 353 D CB -0.403 40.510 40.800 0.190 0.000 0.951 353 D HN 0.496 nan 8.370 nan 0.000 0.500 354 Y N 2.076 122.463 120.300 0.145 0.000 2.811 354 Y HA -0.115 4.436 4.550 0.002 0.000 0.334 354 Y C 1.343 177.282 175.900 0.065 0.000 1.247 354 Y CA 0.665 58.830 58.100 0.109 0.000 1.526 354 Y CB 0.650 39.184 38.460 0.123 0.000 1.284 354 Y HN -0.156 nan 8.280 nan 0.000 0.586 355 Q N 4.244 123.743 119.800 -0.502 0.000 2.356 355 Q HA 0.185 4.519 4.340 -0.011 0.000 0.205 355 Q C 0.772 176.513 176.000 -0.431 0.000 0.901 355 Q CA 0.599 56.199 55.803 -0.339 0.000 0.938 355 Q CB 0.744 29.343 28.738 -0.232 0.000 1.081 355 Q HN 0.950 nan 8.270 nan 0.000 0.517 356 G N 0.635 108.933 108.800 -0.837 0.000 2.543 356 G HA2 0.329 4.282 3.960 -0.011 0.000 0.267 356 G HA3 0.329 4.282 3.960 -0.011 0.000 0.267 356 G C -0.514 174.311 174.900 -0.125 0.000 1.406 356 G CA -0.473 44.368 45.100 -0.432 0.000 1.048 356 G HN -0.040 nan 8.290 nan 0.000 0.548 357 K N 0.056 120.410 120.400 -0.076 0.000 2.183 357 K HA 0.498 4.811 4.320 -0.011 0.000 0.274 357 K C -0.792 175.815 176.600 0.012 0.000 1.009 357 K CA -0.116 56.056 56.287 -0.191 0.000 0.888 357 K CB 1.606 33.755 32.500 -0.586 0.000 1.078 357 K HN 0.320 nan 8.250 nan 0.000 0.459 358 T N 1.512 116.005 114.554 -0.103 0.000 2.829 358 T HA 0.325 4.668 4.350 -0.011 0.000 0.280 358 T C -0.626 174.085 174.700 0.019 0.000 0.999 358 T CA -0.705 61.288 62.100 -0.178 0.000 0.983 358 T CB 1.489 69.954 68.868 -0.672 0.000 0.968 358 T HN 0.141 nan 8.240 nan 0.000 0.446 359 V N 3.697 123.610 119.914 -0.001 0.000 2.357 359 V HA 0.406 4.520 4.120 -0.011 0.000 0.284 359 V C -0.955 175.147 176.094 0.013 0.000 1.018 359 V CA -0.958 61.252 62.300 -0.151 0.000 0.841 359 V CB 1.204 32.844 31.823 -0.304 0.000 0.991 359 V HN 0.797 nan 8.190 nan 0.000 0.437 360 W N 6.809 128.016 121.300 -0.155 0.000 2.361 360 W HA 0.592 5.242 4.660 -0.016 0.000 0.314 360 W C -1.312 175.130 176.519 -0.129 0.000 1.041 360 W CA -2.159 55.181 57.345 -0.007 0.000 1.241 360 W CB 1.405 30.940 29.460 0.125 0.000 1.279 360 W HN 0.415 nan 8.180 nan 0.000 0.436 361 F N 5.679 125.934 119.950 0.508 0.000 2.420 361 F HA 0.315 4.837 4.527 -0.008 0.000 0.352 361 F C 0.770 176.788 175.800 0.362 0.000 1.108 361 F CA -0.303 57.903 58.000 0.343 0.000 1.162 361 F CB 0.959 40.110 39.000 0.251 0.000 1.118 361 F HN 0.099 nan 8.300 nan 0.000 0.510 362 V N 2.646 122.761 119.914 0.334 0.000 2.628 362 V HA 0.520 4.634 4.120 -0.011 0.000 0.306 362 V C -2.118 174.083 176.094 0.178 0.000 1.045 362 V CA -1.916 60.501 62.300 0.194 0.000 0.905 362 V CB 1.792 33.615 31.823 0.002 0.000 0.997 362 V HN 0.543 nan 8.190 nan 0.000 0.436 363 P HA 0.052 nan 4.420 nan 0.000 0.229 363 P C 0.435 177.779 177.300 0.072 0.000 1.160 363 P CA 1.123 64.289 63.100 0.110 0.000 0.777 363 P CB 0.289 32.043 31.700 0.089 0.000 0.814 364 S N -2.214 113.516 115.700 0.050 0.000 2.596 364 S HA 0.413 4.877 4.470 -0.011 0.000 0.270 364 S C 0.654 175.257 174.600 0.005 0.000 1.155 364 S CA -0.791 57.424 58.200 0.025 0.000 0.827 364 S CB 0.536 63.743 63.200 0.012 0.000 1.130 364 S HN -0.186 nan 8.310 nan 0.000 0.467 365 I N 1.237 121.808 120.570 0.001 0.000 2.353 365 I HA -0.034 4.130 4.170 -0.011 0.000 0.248 365 I C 2.664 178.763 176.117 -0.031 0.000 1.119 365 I CA 0.900 62.192 61.300 -0.013 0.000 1.417 365 I CB -0.227 37.772 38.000 -0.002 0.000 1.078 365 I HN 0.767 nan 8.210 nan 0.000 0.421 366 K N 1.337 121.723 120.400 -0.023 0.000 2.032 366 K HA -0.218 4.096 4.320 -0.011 0.000 0.209 366 K C 2.235 178.805 176.600 -0.049 0.000 1.048 366 K CA 1.734 58.003 56.287 -0.030 0.000 0.927 366 K CB -0.133 32.357 32.500 -0.016 0.000 0.712 366 K HN 0.315 nan 8.250 nan 0.000 0.441 367 A N 0.623 123.415 122.820 -0.047 0.000 1.898 367 A HA -0.067 4.247 4.320 -0.011 0.000 0.216 367 A C 2.339 179.841 177.584 -0.135 0.000 1.181 367 A CA 1.876 53.871 52.037 -0.071 0.000 0.620 367 A CB -1.117 17.860 19.000 -0.039 0.000 0.819 367 A HN 0.538 nan 8.150 nan 0.000 0.442 368 G N 0.311 109.036 108.800 -0.125 0.000 2.446 368 G HA2 -0.317 3.637 3.960 -0.011 0.000 0.217 368 G HA3 -0.317 3.637 3.960 -0.011 0.000 0.217 368 G C 1.395 176.190 174.900 -0.175 0.000 1.168 368 G CA 1.192 46.190 45.100 -0.171 0.000 0.771 368 G HN 0.537 nan 8.290 nan 0.000 0.551 369 N N 0.879 119.506 118.700 -0.122 0.000 2.104 369 N HA -0.094 4.640 4.740 -0.011 0.000 0.190 369 N C 1.819 177.244 175.510 -0.141 0.000 1.024 369 N CA 1.452 54.434 53.050 -0.114 0.000 0.853 369 N CB -0.467 37.974 38.487 -0.077 0.000 1.008 369 N HN 0.307 nan 8.380 nan 0.000 0.424 370 D N 0.514 120.830 120.400 -0.140 0.000 2.097 370 D HA 0.034 4.668 4.640 -0.011 0.000 0.197 370 D C 2.042 178.214 176.300 -0.214 0.000 0.984 370 D CA 0.544 54.456 54.000 -0.148 0.000 0.826 370 D CB -0.088 40.648 40.800 -0.107 0.000 0.973 370 D HN 0.189 nan 8.370 nan 0.000 0.460 371 I N 0.364 120.772 120.570 -0.269 0.000 2.252 371 I HA -0.219 3.944 4.170 -0.011 0.000 0.245 371 I C 2.431 178.302 176.117 -0.411 0.000 1.102 371 I CA 1.041 62.106 61.300 -0.392 0.000 1.385 371 I CB -0.238 37.351 38.000 -0.684 0.000 1.064 371 I HN 0.013 nan 8.210 nan 0.000 0.414 372 A N 0.612 123.230 122.820 -0.337 0.000 1.902 372 A HA -0.265 4.049 4.320 -0.011 0.000 0.217 372 A C 2.186 179.626 177.584 -0.240 0.000 1.181 372 A CA 2.054 53.928 52.037 -0.271 0.000 0.623 372 A CB -0.965 17.919 19.000 -0.193 0.000 0.818 372 A HN 0.548 nan 8.150 nan 0.000 0.443 373 N N -0.461 118.108 118.700 -0.218 0.000 2.166 373 N HA -0.188 4.546 4.740 -0.011 0.000 0.186 373 N C 1.933 177.290 175.510 -0.255 0.000 1.019 373 N CA 1.592 54.524 53.050 -0.195 0.000 0.856 373 N CB -0.323 38.069 38.487 -0.159 0.000 0.993 373 N HN 0.539 nan 8.380 nan 0.000 0.426 374 C N 0.822 119.911 119.300 -0.352 0.000 2.432 374 C HA -0.013 4.441 4.460 -0.011 0.000 0.277 374 C C 2.798 177.477 174.990 -0.518 0.000 1.249 374 C CA 0.427 59.134 59.018 -0.519 0.000 1.725 374 C CB -1.288 25.978 27.740 -0.790 0.000 2.028 374 C HN 0.470 nan 8.230 nan 0.000 0.477 375 L N 0.220 121.169 121.223 -0.457 0.000 2.056 375 L HA -0.073 4.260 4.340 -0.011 0.000 0.207 375 L C 3.015 179.752 176.870 -0.222 0.000 1.078 375 L CA 1.479 56.097 54.840 -0.370 0.000 0.749 375 L CB -0.690 41.079 42.059 -0.483 0.000 0.901 375 L HN 0.304 nan 8.230 nan 0.000 0.433 376 R N 0.829 121.217 120.500 -0.187 0.000 2.096 376 R HA -0.184 4.150 4.340 -0.011 0.000 0.235 376 R C 2.089 178.327 176.300 -0.103 0.000 1.127 376 R CA 1.588 57.622 56.100 -0.110 0.000 0.968 376 R CB -0.291 29.951 30.300 -0.097 0.000 0.861 376 R HN 0.447 nan 8.270 nan 0.000 0.440 377 K N -0.196 120.118 120.400 -0.144 0.000 2.525 377 K HA 0.048 4.362 4.320 -0.011 0.000 0.192 377 K C 1.323 177.853 176.600 -0.116 0.000 1.029 377 K CA 1.014 57.226 56.287 -0.124 0.000 1.029 377 K CB 0.332 32.747 32.500 -0.141 0.000 0.814 377 K HN -0.138 nan 8.250 nan 0.000 0.503 378 S N 0.189 115.816 115.700 -0.122 0.000 2.597 378 S HA 0.218 4.681 4.470 -0.011 0.000 0.224 378 S C 0.965 175.553 174.600 -0.020 0.000 0.955 378 S CA 0.301 58.457 58.200 -0.074 0.000 0.933 378 S CB -0.196 62.953 63.200 -0.083 0.000 0.788 378 S HN 0.701 nan 8.310 nan 0.000 0.488 379 G N 1.233 110.020 108.800 -0.023 0.000 2.143 379 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.248 379 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.248 379 G C -0.081 174.842 174.900 0.039 0.000 0.991 379 G CA 0.241 45.345 45.100 0.007 0.000 0.689 379 G HN 0.493 nan 8.290 nan 0.000 0.522 380 K N 0.273 120.697 120.400 0.040 0.000 2.143 380 K HA 0.626 4.939 4.320 -0.011 0.000 0.272 380 K C 0.775 177.441 176.600 0.110 0.000 1.001 380 K CA -0.522 55.833 56.287 0.113 0.000 0.915 380 K CB 0.478 33.046 32.500 0.114 0.000 1.047 380 K HN 0.324 nan 8.250 nan 0.000 0.458 381 R N 1.755 122.360 120.500 0.175 0.000 2.202 381 R HA 0.347 4.681 4.340 -0.011 0.000 0.334 381 R C -0.859 175.587 176.300 0.243 0.000 1.036 381 R CA -0.617 55.586 56.100 0.171 0.000 0.878 381 R CB 0.740 31.143 30.300 0.173 0.000 1.067 381 R HN 0.177 nan 8.270 nan 0.000 0.457 382 V N 5.561 125.563 119.914 0.148 0.000 2.540 382 V HA 0.433 4.547 4.120 -0.011 0.000 0.302 382 V C 0.011 176.125 176.094 0.033 0.000 1.035 382 V CA -0.773 61.600 62.300 0.123 0.000 0.873 382 V CB 2.016 33.855 31.823 0.026 0.000 0.992 382 V HN 0.640 nan 8.190 nan 0.000 0.428 383 I N 3.956 124.505 120.570 -0.036 0.000 2.354 383 I HA 0.421 4.584 4.170 -0.011 0.000 0.292 383 I C -0.049 175.986 176.117 -0.136 0.000 0.989 383 I CA -0.365 60.857 61.300 -0.130 0.000 1.188 383 I CB 1.681 39.505 38.000 -0.293 0.000 1.342 383 I HN 0.599 nan 8.210 nan 0.000 0.457 384 Q N 5.452 125.194 119.800 -0.096 0.000 2.278 384 Q HA 0.551 4.884 4.340 -0.011 0.000 0.257 384 Q C -1.304 174.666 176.000 -0.049 0.000 0.928 384 Q CA -0.726 55.028 55.803 -0.082 0.000 0.932 384 Q CB 2.318 31.015 28.738 -0.068 0.000 1.221 384 Q HN 0.364 nan 8.270 nan 0.000 0.434 385 L N 2.628 123.831 121.223 -0.033 0.000 2.356 385 L HA 0.637 4.970 4.340 -0.011 0.000 0.277 385 L C -0.907 176.002 176.870 0.065 0.000 0.996 385 L CA 0.213 55.078 54.840 0.043 0.000 0.822 385 L CB 1.818 43.929 42.059 0.086 0.000 1.256 385 L HN 0.804 nan 8.230 nan 0.000 0.413 386 S N 3.264 119.022 115.700 0.097 0.000 2.655 386 S HA 0.419 4.883 4.470 -0.011 0.000 0.266 386 S C 0.753 175.413 174.600 0.100 0.000 1.149 386 S CA -0.346 57.904 58.200 0.085 0.000 0.818 386 S CB 0.920 64.150 63.200 0.050 0.000 1.130 386 S HN 0.760 nan 8.310 nan 0.000 0.476 387 R N 0.209 120.743 120.500 0.056 0.000 2.103 387 R HA -0.074 4.260 4.340 -0.011 0.000 0.242 387 R C 2.028 178.366 176.300 0.064 0.000 1.142 387 R CA 1.952 58.072 56.100 0.032 0.000 0.960 387 R CB -1.407 28.894 30.300 0.001 0.000 0.858 387 R HN 0.707 nan 8.270 nan 0.000 0.439 388 K N 1.002 121.437 120.400 0.058 0.000 2.288 388 K HA -0.039 4.274 4.320 -0.011 0.000 0.201 388 K C 1.994 178.637 176.600 0.071 0.000 1.048 388 K CA 1.521 57.841 56.287 0.056 0.000 0.956 388 K CB -0.684 31.838 32.500 0.037 0.000 0.746 388 K HN 0.694 nan 8.250 nan 0.000 0.461 389 T N -3.654 110.952 114.554 0.087 0.000 3.044 389 T HA 0.172 4.516 4.350 -0.011 0.000 0.260 389 T C 1.504 176.266 174.700 0.102 0.000 1.019 389 T CA 0.308 62.451 62.100 0.072 0.000 0.921 389 T CB -0.455 68.433 68.868 0.034 0.000 1.053 389 T HN 0.291 nan 8.240 nan 0.000 0.533 390 F N 3.300 123.258 119.950 0.013 0.000 2.087 390 F HA -0.163 4.359 4.527 -0.009 0.000 0.299 390 F C 1.622 177.455 175.800 0.055 0.000 1.100 390 F CA 1.953 59.967 58.000 0.024 0.000 1.226 390 F CB -0.272 38.704 39.000 -0.039 0.000 0.983 390 F HN 0.095 nan 8.300 nan 0.000 0.479 391 D N -0.441 120.022 120.400 0.105 0.000 2.117 391 D HA -0.158 4.475 4.640 -0.011 0.000 0.197 391 D C 2.402 178.653 176.300 -0.082 0.000 0.987 391 D CA 2.335 56.349 54.000 0.023 0.000 0.829 391 D CB -0.666 40.206 40.800 0.119 0.000 0.961 391 D HN 0.500 nan 8.370 nan 0.000 0.460 392 T N -2.033 112.491 114.554 -0.049 0.000 3.031 392 T HA 0.047 4.391 4.350 -0.011 0.000 0.254 392 T C 1.805 176.458 174.700 -0.080 0.000 1.060 392 T CA 0.504 62.573 62.100 -0.051 0.000 1.135 392 T CB 0.166 69.021 68.868 -0.021 0.000 0.896 392 T HN -0.157 nan 8.240 nan 0.000 0.472 393 E N -0.177 119.971 120.200 -0.088 0.000 2.276 393 E HA 0.248 4.592 4.350 -0.011 0.000 0.193 393 E C 1.477 178.000 176.600 -0.129 0.000 0.983 393 E CA 0.043 56.388 56.400 -0.092 0.000 0.861 393 E CB -0.331 29.334 29.700 -0.059 0.000 0.817 393 E HN 0.662 nan 8.360 nan 0.000 0.485 394 Y N 1.731 121.815 120.300 -0.360 0.000 2.145 394 Y HA -0.137 4.408 4.550 -0.008 0.000 0.286 394 Y C -0.843 174.897 175.900 -0.268 0.000 1.145 394 Y CA 1.678 59.531 58.100 -0.412 0.000 1.148 394 Y CB -0.568 37.338 38.460 -0.925 0.000 0.981 394 Y HN 0.142 nan 8.280 nan 0.000 0.507 395 P HA -0.184 nan 4.420 nan 0.000 0.219 395 P C 0.702 177.890 177.300 -0.188 0.000 1.146 395 P CA 1.866 64.821 63.100 -0.241 0.000 0.808 395 P CB -0.093 31.526 31.700 -0.133 0.000 0.779 396 K N -0.237 120.068 120.400 -0.158 0.000 2.211 396 K HA -0.071 4.243 4.320 -0.011 0.000 0.203 396 K C 2.120 178.670 176.600 -0.084 0.000 1.050 396 K CA 1.861 58.095 56.287 -0.088 0.000 0.945 396 K CB -0.711 31.743 32.500 -0.077 0.000 0.732 396 K HN 0.303 nan 8.250 nan 0.000 0.451 397 T N -0.492 113.923 114.554 -0.232 0.000 3.007 397 T HA -0.029 4.315 4.350 -0.011 0.000 0.270 397 T C 1.461 176.249 174.700 0.147 0.000 1.107 397 T CA 0.652 62.608 62.100 -0.240 0.000 1.118 397 T CB 0.047 68.763 68.868 -0.253 0.000 0.889 397 T HN -0.001 nan 8.240 nan 0.000 0.506 398 K N 0.981 121.374 120.400 -0.011 0.000 2.418 398 K HA 0.302 4.616 4.320 -0.011 0.000 0.195 398 K C 0.974 177.639 176.600 0.109 0.000 1.035 398 K CA 0.054 56.358 56.287 0.029 0.000 1.003 398 K CB -0.313 32.135 32.500 -0.087 0.000 0.793 398 K HN 0.460 nan 8.250 nan 0.000 0.494 399 L N 0.180 121.497 121.223 0.157 0.000 2.479 399 L HA 0.131 4.464 4.340 -0.011 0.000 0.249 399 L C 1.778 178.743 176.870 0.160 0.000 1.178 399 L CA -0.186 54.738 54.840 0.141 0.000 0.811 399 L CB 0.220 42.356 42.059 0.129 0.000 1.187 399 L HN -0.123 nan 8.230 nan 0.000 0.480 400 T N -2.468 112.103 114.554 0.029 0.000 3.107 400 T HA -0.003 4.341 4.350 -0.011 0.000 0.249 400 T C 0.865 175.471 174.700 -0.156 0.000 1.096 400 T CA 0.132 62.157 62.100 -0.124 0.000 1.012 400 T CB -0.337 68.470 68.868 -0.101 0.000 0.977 400 T HN 0.563 nan 8.240 nan 0.000 0.527 401 D N 1.663 122.086 120.400 0.037 0.000 2.324 401 D HA 0.126 4.759 4.640 -0.011 0.000 0.235 401 D C 0.061 176.464 176.300 0.171 0.000 1.095 401 D CA 0.048 54.101 54.000 0.088 0.000 0.871 401 D CB 0.208 41.085 40.800 0.129 0.000 0.906 401 D HN 0.615 nan 8.370 nan 0.000 0.522 402 W N -1.022 120.286 121.300 0.014 0.000 3.029 402 W HA 0.427 5.089 4.660 0.004 0.000 0.339 402 W C -0.460 176.080 176.519 0.035 0.000 1.198 402 W CA -0.730 56.632 57.345 0.029 0.000 1.148 402 W CB 0.641 30.115 29.460 0.023 0.000 1.451 402 W HN -0.347 nan 8.180 nan 0.000 0.564 403 D N 0.409 121.034 120.400 0.374 0.000 2.525 403 D HA 0.175 4.809 4.640 -0.011 0.000 0.248 403 D C -0.437 176.088 176.300 0.375 0.000 1.000 403 D CA 0.943 55.090 54.000 0.245 0.000 0.923 403 D CB 0.707 41.709 40.800 0.336 0.000 1.101 403 D HN 0.055 nan 8.370 nan 0.000 0.493 404 F N 0.771 121.025 119.950 0.506 0.000 2.529 404 F HA 0.358 4.873 4.527 -0.019 0.000 0.320 404 F C -0.284 175.565 175.800 0.082 0.000 1.118 404 F CA -0.962 57.250 58.000 0.355 0.000 0.915 404 F CB 2.500 41.630 39.000 0.215 0.000 1.161 404 F HN -0.418 nan 8.300 nan 0.000 0.445 405 V N 4.823 124.692 119.914 -0.075 0.000 2.350 405 V HA 0.333 4.447 4.120 -0.011 0.000 0.276 405 V C -0.458 175.533 176.094 -0.172 0.000 1.028 405 V CA -0.692 61.356 62.300 -0.419 0.000 0.860 405 V CB 1.402 32.633 31.823 -0.986 0.000 0.990 405 V HN 0.462 nan 8.190 nan 0.000 0.453 406 V N 4.936 124.780 119.914 -0.117 0.000 2.333 406 V HA 0.481 4.594 4.120 -0.011 0.000 0.274 406 V C 0.302 176.307 176.094 -0.150 0.000 1.028 406 V CA 0.018 62.251 62.300 -0.112 0.000 0.851 406 V CB 1.494 33.209 31.823 -0.179 0.000 1.000 406 V HN 0.924 nan 8.190 nan 0.000 0.456 407 T N 3.363 117.813 114.554 -0.175 0.000 2.900 407 T HA 0.569 4.913 4.350 -0.011 0.000 0.295 407 T C 0.237 174.943 174.700 0.010 0.000 1.044 407 T CA -0.094 61.932 62.100 -0.123 0.000 0.995 407 T CB 1.684 70.431 68.868 -0.201 0.000 1.072 407 T HN 0.851 nan 8.240 nan 0.000 0.473 408 T N 0.946 115.557 114.554 0.095 0.000 2.698 408 T HA 0.203 4.546 4.350 -0.011 0.000 0.295 408 T C 1.012 175.912 174.700 0.333 0.000 1.007 408 T CA 0.150 62.363 62.100 0.188 0.000 0.980 408 T CB 0.117 69.060 68.868 0.124 0.000 1.036 408 T HN 0.681 nan 8.240 nan 0.000 0.526 409 D N -0.794 119.804 120.400 0.328 0.000 2.390 409 D HA -0.065 4.568 4.640 -0.011 0.000 0.235 409 D C 1.521 177.942 176.300 0.202 0.000 1.040 409 D CA 0.093 54.285 54.000 0.319 0.000 0.923 409 D CB -0.862 40.050 40.800 0.187 0.000 0.886 409 D HN 0.605 nan 8.370 nan 0.000 0.532 410 I N -0.189 120.476 120.570 0.159 0.000 2.399 410 I HA -0.254 3.910 4.170 -0.011 0.000 0.254 410 I C 0.873 177.040 176.117 0.084 0.000 1.146 410 I CA 1.029 62.364 61.300 0.059 0.000 1.412 410 I CB 0.147 38.176 38.000 0.047 0.000 1.076 410 I HN -0.044 nan 8.210 nan 0.000 0.432 411 S N -0.318 115.544 115.700 0.269 0.000 2.557 411 S HA 0.017 4.481 4.470 -0.011 0.000 0.223 411 S C 1.358 176.268 174.600 0.517 0.000 0.969 411 S CA -0.199 58.220 58.200 0.366 0.000 0.927 411 S CB 0.242 63.769 63.200 0.546 0.000 0.806 411 S HN 0.464 nan 8.310 nan 0.000 0.489 412 E N 1.294 121.742 120.200 0.414 0.000 2.085 412 E HA -0.084 4.259 4.350 -0.011 0.000 0.194 412 E C 0.137 176.794 176.600 0.094 0.000 0.994 412 E CA 0.962 57.462 56.400 0.168 0.000 0.801 412 E CB 0.098 29.786 29.700 -0.019 0.000 0.743 412 E HN 0.434 nan 8.360 nan 0.000 0.453 413 M N -1.423 118.193 119.600 0.027 0.000 2.436 413 M HA 0.362 4.835 4.480 -0.011 0.000 0.331 413 M C 0.726 177.011 176.300 -0.025 0.000 1.135 413 M CA 0.361 55.651 55.300 -0.018 0.000 0.987 413 M CB 2.319 34.850 32.600 -0.115 0.000 1.687 413 M HN 0.203 nan 8.290 nan 0.000 0.445 414 G N 1.083 109.877 108.800 -0.012 0.000 2.396 414 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.242 414 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.242 414 G C 0.364 175.243 174.900 -0.035 0.000 1.069 414 G CA 0.053 45.135 45.100 -0.030 0.000 0.633 414 G HN 1.099 nan 8.290 nan 0.000 0.517 415 A N 0.446 123.228 122.820 -0.064 0.000 2.540 415 A HA 0.466 4.780 4.320 -0.011 0.000 0.239 415 A C 0.569 178.024 177.584 -0.216 0.000 1.061 415 A CA 0.723 52.615 52.037 -0.243 0.000 0.758 415 A CB 0.066 18.717 19.000 -0.582 0.000 0.991 415 A HN 0.458 nan 8.150 nan 0.000 0.502 416 N N 2.418 120.984 118.700 -0.224 0.000 3.114 416 N HA 0.263 4.997 4.740 -0.011 0.000 0.289 416 N C -1.081 174.403 175.510 -0.044 0.000 1.519 416 N CA 0.130 53.137 53.050 -0.072 0.000 1.026 416 N CB 0.168 38.649 38.487 -0.010 0.000 1.306 416 N HN 0.597 nan 8.380 nan 0.000 0.495 417 F N 0.239 120.287 119.950 0.163 0.000 2.444 417 F HA 0.205 4.726 4.527 -0.010 0.000 0.331 417 F C 1.553 177.486 175.800 0.221 0.000 1.167 417 F CA -0.463 57.668 58.000 0.218 0.000 1.262 417 F CB 0.898 40.055 39.000 0.261 0.000 1.196 417 F HN -0.089 nan 8.300 nan 0.000 0.583 418 R N 1.577 122.360 120.500 0.473 0.000 3.752 418 R HA 0.457 4.791 4.340 -0.011 0.000 0.291 418 R C -0.648 175.751 176.300 0.165 0.000 1.433 418 R CA -0.303 55.940 56.100 0.238 0.000 1.518 418 R CB 0.065 30.441 30.300 0.127 0.000 1.413 418 R HN 0.615 nan 8.270 nan 0.000 0.676 419 A N -1.183 121.791 122.820 0.258 0.000 2.281 419 A HA 0.671 4.985 4.320 -0.011 0.000 0.329 419 A C 1.045 178.719 177.584 0.151 0.000 1.122 419 A CA -0.296 51.858 52.037 0.196 0.000 0.850 419 A CB 1.170 20.358 19.000 0.313 0.000 1.207 419 A HN 0.483 nan 8.150 nan 0.000 0.495 420 G N -0.974 107.917 108.800 0.152 0.000 2.944 420 G HA2 0.382 4.336 3.960 -0.011 0.000 0.220 420 G HA3 0.382 4.336 3.960 -0.011 0.000 0.220 420 G C 0.506 175.532 174.900 0.209 0.000 1.100 420 G CA 0.141 45.360 45.100 0.197 0.000 0.780 420 G HN 0.761 nan 8.290 nan 0.000 0.539 421 R N -0.241 120.340 120.500 0.135 0.000 2.626 421 R HA 0.549 4.883 4.340 -0.011 0.000 0.274 421 R C -2.099 174.229 176.300 0.046 0.000 1.031 421 R CA -0.371 55.728 56.100 -0.002 0.000 0.898 421 R CB 2.279 32.332 30.300 -0.413 0.000 1.222 421 R HN -0.090 nan 8.270 nan 0.000 0.455 422 V N 5.702 125.690 119.914 0.123 0.000 2.459 422 V HA 0.481 4.595 4.120 -0.011 0.000 0.295 422 V C -0.051 176.085 176.094 0.069 0.000 1.029 422 V CA -0.656 61.767 62.300 0.206 0.000 0.874 422 V CB 1.803 33.900 31.823 0.456 0.000 0.985 422 V HN 0.641 nan 8.190 nan 0.000 0.438 423 I N 4.086 124.655 120.570 -0.001 0.000 2.339 423 I HA 0.407 4.571 4.170 -0.011 0.000 0.290 423 I C -0.830 175.253 176.117 -0.058 0.000 0.994 423 I CA -0.133 61.032 61.300 -0.225 0.000 1.191 423 I CB 1.537 39.105 38.000 -0.719 0.000 1.343 423 I HN 0.546 nan 8.210 nan 0.000 0.458 424 D N 8.940 129.302 120.400 -0.063 0.000 2.421 424 D HA 0.330 4.963 4.640 -0.011 0.000 0.254 424 D C -2.075 174.277 176.300 0.087 0.000 1.238 424 D CA -2.131 51.945 54.000 0.127 0.000 0.919 424 D CB 2.085 43.018 40.800 0.221 0.000 1.152 424 D HN 0.101 nan 8.370 nan 0.000 0.552 425 P HA -0.004 nan 4.420 nan 0.000 0.230 425 P C -0.103 177.284 177.300 0.144 0.000 1.158 425 P CA 0.317 63.502 63.100 0.142 0.000 0.769 425 P CB 0.176 32.005 31.700 0.215 0.000 0.807 426 R N -1.222 119.371 120.500 0.155 0.000 3.641 426 R HA -0.204 4.129 4.340 -0.011 0.000 0.286 426 R C -0.318 176.047 176.300 0.109 0.000 1.153 426 R CA 0.639 56.816 56.100 0.129 0.000 0.775 426 R CB -1.712 28.677 30.300 0.148 0.000 1.215 426 R HN 0.418 nan 8.270 nan 0.000 0.474 427 R N -0.921 119.648 120.500 0.115 0.000 2.774 427 R HA 0.788 5.121 4.340 -0.011 0.000 0.272 427 R C -0.559 175.796 176.300 0.091 0.000 1.000 427 R CA -0.448 55.708 56.100 0.093 0.000 0.906 427 R CB 1.279 31.630 30.300 0.085 0.000 1.227 427 R HN 0.222 nan 8.270 nan 0.000 0.468 428 C N -0.528 118.812 119.300 0.068 0.000 3.288 428 C HA 0.689 5.143 4.460 -0.011 0.000 0.318 428 C C -0.531 174.472 174.990 0.022 0.000 1.356 428 C CA -1.273 57.779 59.018 0.057 0.000 1.359 428 C CB 0.584 28.364 27.740 0.067 0.000 1.688 428 C HN 0.829 nan 8.230 nan 0.000 0.467 429 L N 1.861 123.084 121.223 0.001 0.000 2.375 429 L HA 0.551 4.884 4.340 -0.011 0.000 0.271 429 L C 0.194 177.009 176.870 -0.092 0.000 1.107 429 L CA 0.038 54.851 54.840 -0.045 0.000 0.806 429 L CB 0.926 42.953 42.059 -0.053 0.000 1.146 429 L HN 0.848 nan 8.230 nan 0.000 0.447 430 K N 4.437 124.734 120.400 -0.171 0.000 2.463 430 K HA 0.443 4.757 4.320 -0.011 0.000 0.255 430 K C -2.632 173.713 176.600 -0.424 0.000 0.942 430 K CA -1.777 54.294 56.287 -0.360 0.000 0.814 430 K CB 1.978 34.286 32.500 -0.321 0.000 1.122 430 K HN 0.133 nan 8.250 nan 0.000 0.425 431 P HA 0.031 nan 4.420 nan 0.000 0.271 431 P C -0.914 176.110 177.300 -0.460 0.000 1.220 431 P CA -0.321 62.523 63.100 -0.426 0.000 0.768 431 P CB 1.025 32.519 31.700 -0.343 0.000 0.848 432 V N 5.432 125.144 119.914 -0.336 0.000 2.577 432 V HA 0.318 4.431 4.120 -0.011 0.000 0.303 432 V C 0.438 176.365 176.094 -0.279 0.000 1.042 432 V CA -0.697 61.442 62.300 -0.268 0.000 0.872 432 V CB 1.916 33.622 31.823 -0.196 0.000 0.998 432 V HN 0.365 nan 8.190 nan 0.000 0.423 433 I N 5.614 126.033 120.570 -0.252 0.000 2.363 433 I HA 0.240 4.404 4.170 -0.011 0.000 0.292 433 I C -0.059 175.969 176.117 -0.150 0.000 1.075 433 I CA 0.105 61.233 61.300 -0.287 0.000 1.333 433 I CB 0.436 38.297 38.000 -0.232 0.000 1.415 433 I HN 0.348 nan 8.210 nan 0.000 0.502 434 L N 6.387 127.520 121.223 -0.149 0.000 2.326 434 L HA 0.292 4.626 4.340 -0.011 0.000 0.278 434 L C 1.141 178.011 176.870 0.000 0.000 1.092 434 L CA -0.159 54.645 54.840 -0.060 0.000 0.810 434 L CB 1.123 43.150 42.059 -0.054 0.000 1.153 434 L HN 0.686 nan 8.230 nan 0.000 0.439 435 T N -3.799 110.771 114.554 0.027 0.000 3.043 435 T HA 0.080 4.423 4.350 -0.011 0.000 0.272 435 T C 0.410 175.143 174.700 0.055 0.000 0.990 435 T CA -0.392 61.745 62.100 0.062 0.000 0.897 435 T CB 0.132 69.041 68.868 0.068 0.000 1.111 435 T HN 0.385 nan 8.240 nan 0.000 0.529 436 D N 2.461 122.884 120.400 0.037 0.000 2.359 436 D HA 0.447 5.081 4.640 -0.011 0.000 0.250 436 D C 1.095 177.420 176.300 0.041 0.000 1.264 436 D CA 1.365 55.386 54.000 0.033 0.000 0.911 436 D CB 0.433 41.245 40.800 0.021 0.000 1.056 436 D HN 0.642 nan 8.370 nan 0.000 0.499 437 G N 4.703 113.532 108.800 0.048 0.000 2.681 437 G HA2 -0.222 3.732 3.960 -0.011 0.000 0.220 437 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.220 437 G C -2.408 172.540 174.900 0.080 0.000 1.353 437 G CA -1.096 44.037 45.100 0.056 0.000 0.872 437 G HN 0.428 nan 8.290 nan 0.000 0.557 438 P HA 0.288 nan 4.420 nan 0.000 0.264 438 P C 0.175 177.581 177.300 0.176 0.000 1.193 438 P CA 0.327 63.507 63.100 0.133 0.000 0.763 438 P CB 0.576 32.346 31.700 0.116 0.000 0.810 439 E N 3.714 124.066 120.200 0.253 0.000 2.415 439 E HA 0.039 4.383 4.350 -0.011 0.000 0.263 439 E C 0.176 176.999 176.600 0.370 0.000 0.995 439 E CA -0.048 56.539 56.400 0.311 0.000 0.915 439 E CB 0.325 30.293 29.700 0.447 0.000 0.951 439 E HN 0.383 nan 8.360 nan 0.000 0.449 440 R N 0.842 121.371 120.500 0.049 0.000 2.692 440 R HA 0.484 4.818 4.340 -0.011 0.000 0.269 440 R C -1.792 174.159 176.300 -0.581 0.000 1.030 440 R CA -0.943 55.031 56.100 -0.211 0.000 0.882 440 R CB 1.005 31.315 30.300 0.017 0.000 1.250 440 R HN 0.212 nan 8.270 nan 0.000 0.465 441 V N 2.751 122.223 119.914 -0.736 0.000 2.435 441 V HA 0.491 4.604 4.120 -0.011 0.000 0.290 441 V C 0.291 176.180 176.094 -0.342 0.000 1.030 441 V CA -0.661 61.270 62.300 -0.616 0.000 0.881 441 V CB 1.203 32.589 31.823 -0.729 0.000 0.983 441 V HN 0.707 nan 8.190 nan 0.000 0.445 442 I N 2.337 122.741 120.570 -0.277 0.000 2.910 442 I HA 0.676 4.840 4.170 -0.011 0.000 0.310 442 I C -0.841 175.143 176.117 -0.221 0.000 1.043 442 I CA -0.986 60.193 61.300 -0.202 0.000 1.053 442 I CB 1.922 39.845 38.000 -0.128 0.000 1.242 442 I HN 0.350 nan 8.210 nan 0.000 0.452 443 L N 4.172 125.281 121.223 -0.190 0.000 2.264 443 L HA 0.676 5.009 4.340 -0.011 0.000 0.287 443 L C 0.337 177.130 176.870 -0.129 0.000 1.039 443 L CA -0.399 54.335 54.840 -0.175 0.000 0.829 443 L CB 1.120 43.083 42.059 -0.162 0.000 1.211 443 L HN 0.860 nan 8.230 nan 0.000 0.427 444 A N 2.836 125.573 122.820 -0.139 0.000 2.302 444 A HA 0.899 5.212 4.320 -0.011 0.000 0.285 444 A C 0.575 178.114 177.584 -0.075 0.000 1.105 444 A CA 0.480 52.457 52.037 -0.099 0.000 0.816 444 A CB 0.966 19.902 19.000 -0.106 0.000 1.067 444 A HN 0.880 nan 8.150 nan 0.000 0.489 445 G N 0.859 109.633 108.800 -0.043 0.000 2.384 445 G HA2 0.121 4.075 3.960 -0.011 0.000 0.204 445 G HA3 0.121 4.075 3.960 -0.011 0.000 0.204 445 G C -2.757 172.140 174.900 -0.006 0.000 1.237 445 G CA -0.316 44.772 45.100 -0.021 0.000 1.060 445 G HN 1.043 nan 8.290 nan 0.000 0.514 446 P HA 0.553 nan 4.420 nan 0.000 0.268 446 P C -0.229 177.083 177.300 0.020 0.000 1.205 446 P CA 0.230 63.340 63.100 0.016 0.000 0.771 446 P CB 0.729 32.450 31.700 0.035 0.000 0.858 447 I N -0.862 119.720 120.570 0.020 0.000 2.846 447 I HA 0.641 4.804 4.170 -0.011 0.000 0.307 447 I C -2.903 173.241 176.117 0.045 0.000 1.053 447 I CA -3.587 57.729 61.300 0.028 0.000 1.050 447 I CB 1.502 39.510 38.000 0.014 0.000 1.239 447 I HN 0.028 nan 8.210 nan 0.000 0.439 448 P HA 0.077 nan 4.420 nan 0.000 0.267 448 P C -0.162 177.174 177.300 0.060 0.000 1.200 448 P CA -0.248 62.888 63.100 0.061 0.000 0.772 448 P CB 0.453 32.189 31.700 0.060 0.000 0.855 449 V N 0.466 120.416 119.914 0.060 0.000 3.319 449 V HA 0.331 4.445 4.120 -0.011 0.000 0.303 449 V C 0.534 176.655 176.094 0.044 0.000 1.094 449 V CA -0.278 62.056 62.300 0.056 0.000 1.106 449 V CB -0.287 31.561 31.823 0.042 0.000 1.099 449 V HN 0.689 nan 8.190 nan 0.000 0.476 450 T N -0.673 113.910 114.554 0.050 0.000 2.860 450 T HA 0.329 4.673 4.350 -0.011 0.000 0.299 450 T C -1.601 173.090 174.700 -0.015 0.000 1.045 450 T CA -0.865 61.259 62.100 0.040 0.000 1.071 450 T CB 0.654 69.566 68.868 0.074 0.000 0.985 450 T HN 0.632 nan 8.240 nan 0.000 0.537 451 P HA -0.128 nan 4.420 nan 0.000 0.216 451 P C 1.666 178.885 177.300 -0.136 0.000 1.154 451 P CA 1.727 64.761 63.100 -0.110 0.000 0.865 451 P CB -0.329 31.320 31.700 -0.085 0.000 0.789 452 A N -0.868 121.902 122.820 -0.083 0.000 1.877 452 A HA -0.175 4.138 4.320 -0.011 0.000 0.216 452 A C 2.404 179.924 177.584 -0.108 0.000 1.186 452 A CA 2.204 54.172 52.037 -0.114 0.000 0.620 452 A CB -1.520 17.448 19.000 -0.054 0.000 0.822 452 A HN 0.123 nan 8.150 nan 0.000 0.443 453 S N -0.173 115.503 115.700 -0.040 0.000 2.356 453 S HA -0.066 4.398 4.470 -0.011 0.000 0.223 453 S C 2.340 176.855 174.600 -0.141 0.000 1.032 453 S CA 1.264 59.432 58.200 -0.054 0.000 1.005 453 S CB -0.525 62.669 63.200 -0.010 0.000 0.867 453 S HN 0.805 nan 8.310 nan 0.000 0.449 454 A N 1.641 124.375 122.820 -0.143 0.000 1.883 454 A HA 0.016 4.330 4.320 -0.011 0.000 0.217 454 A C 2.372 179.759 177.584 -0.329 0.000 1.186 454 A CA 1.893 53.819 52.037 -0.186 0.000 0.624 454 A CB -1.192 17.684 19.000 -0.206 0.000 0.822 454 A HN 0.533 nan 8.150 nan 0.000 0.444 455 A N -1.404 121.214 122.820 -0.336 0.000 1.933 455 A HA -0.180 4.134 4.320 -0.011 0.000 0.218 455 A C 2.130 179.557 177.584 -0.261 0.000 1.175 455 A CA 1.673 53.502 52.037 -0.347 0.000 0.628 455 A CB -0.455 18.378 19.000 -0.277 0.000 0.814 455 A HN 0.508 nan 8.150 nan 0.000 0.444 456 Q N -0.261 119.416 119.800 -0.206 0.000 2.084 456 Q HA -0.134 4.200 4.340 -0.011 0.000 0.202 456 Q C 2.259 178.181 176.000 -0.130 0.000 0.978 456 Q CA 1.551 57.272 55.803 -0.137 0.000 0.844 456 Q CB -0.335 28.352 28.738 -0.085 0.000 0.898 456 Q HN 0.717 nan 8.270 nan 0.000 0.426 457 R N 0.126 120.484 120.500 -0.237 0.000 2.066 457 R HA -0.050 4.284 4.340 -0.011 0.000 0.232 457 R C 2.406 178.715 176.300 0.016 0.000 1.131 457 R CA 1.113 57.053 56.100 -0.266 0.000 0.955 457 R CB -0.284 29.686 30.300 -0.550 0.000 0.851 457 R HN 0.132 nan 8.270 nan 0.000 0.432 458 R N 0.589 120.937 120.500 -0.254 0.000 2.105 458 R HA -0.115 4.219 4.340 -0.011 0.000 0.239 458 R C 2.058 178.281 176.300 -0.129 0.000 1.135 458 R CA 1.711 57.526 56.100 -0.476 0.000 0.967 458 R CB -0.488 29.099 30.300 -1.189 0.000 0.861 458 R HN 0.323 nan 8.270 nan 0.000 0.442 459 G N 0.249 108.993 108.800 -0.094 0.000 2.586 459 G HA2 -0.187 3.767 3.960 -0.011 0.000 0.215 459 G HA3 -0.187 3.767 3.960 -0.011 0.000 0.215 459 G C 1.101 176.064 174.900 0.105 0.000 1.128 459 G CA -0.053 45.050 45.100 0.006 0.000 0.774 459 G HN 0.193 nan 8.290 nan 0.000 0.543 460 R N -0.109 120.505 120.500 0.190 0.000 2.189 460 R HA 0.066 4.400 4.340 -0.011 0.000 0.218 460 R C 1.087 177.552 176.300 0.275 0.000 1.074 460 R CA 0.380 56.663 56.100 0.305 0.000 0.991 460 R CB -0.624 29.988 30.300 0.519 0.000 0.883 460 R HN 0.614 nan 8.270 nan 0.000 0.457 461 I N -5.048 115.653 120.570 0.218 0.000 3.436 461 I HA 0.661 4.825 4.170 -0.011 0.000 0.296 461 I C 1.078 177.274 176.117 0.132 0.000 1.143 461 I CA -0.874 60.538 61.300 0.187 0.000 1.009 461 I CB 0.652 38.773 38.000 0.201 0.000 1.301 461 I HN 0.107 nan 8.210 nan 0.000 0.503 462 G N 0.825 109.696 108.800 0.118 0.000 2.179 462 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.257 462 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.257 462 G C 0.846 175.797 174.900 0.086 0.000 1.010 462 G CA 0.765 45.917 45.100 0.088 0.000 0.736 462 G HN 0.775 nan 8.290 nan 0.000 0.513 463 R N -0.771 119.788 120.500 0.100 0.000 2.265 463 R HA 0.112 4.446 4.340 -0.011 0.000 0.194 463 R C 0.687 177.037 176.300 0.084 0.000 0.931 463 R CA 0.351 56.510 56.100 0.098 0.000 1.032 463 R CB 0.228 30.590 30.300 0.104 0.000 0.980 463 R HN 0.267 nan 8.270 nan 0.000 0.497 464 N N 1.195 119.941 118.700 0.077 0.000 2.469 464 N HA 0.159 4.892 4.740 -0.011 0.000 0.253 464 N C -2.203 173.338 175.510 0.052 0.000 0.970 464 N CA -2.548 50.539 53.050 0.062 0.000 0.940 464 N CB 1.717 40.240 38.487 0.060 0.000 1.128 464 N HN -0.243 nan 8.380 nan 0.000 0.503 465 P HA -0.045 nan 4.420 nan 0.000 0.221 465 P C 0.548 177.867 177.300 0.031 0.000 1.145 465 P CA 0.881 64.004 63.100 0.039 0.000 0.795 465 P CB 0.297 32.020 31.700 0.037 0.000 0.775 466 A N -1.121 121.717 122.820 0.030 0.000 2.169 466 A HA -0.070 4.244 4.320 -0.011 0.000 0.212 466 A C 1.340 178.938 177.584 0.023 0.000 1.153 466 A CA 0.493 52.544 52.037 0.023 0.000 0.756 466 A CB -0.681 18.331 19.000 0.020 0.000 0.813 466 A HN 0.195 nan 8.150 nan 0.000 0.471 467 Q N 0.243 120.061 119.800 0.031 0.000 2.413 467 Q HA 0.296 4.630 4.340 -0.011 0.000 0.258 467 Q C -0.517 175.509 176.000 0.042 0.000 1.037 467 Q CA -0.207 55.616 55.803 0.034 0.000 0.764 467 Q CB 0.704 29.465 28.738 0.038 0.000 1.217 467 Q HN 0.508 nan 8.270 nan 0.000 0.490 468 E N 1.931 122.153 120.200 0.036 0.000 2.481 468 E HA -0.022 4.322 4.350 -0.011 0.000 0.198 468 E C -0.444 176.183 176.600 0.045 0.000 1.027 468 E CA 0.243 56.665 56.400 0.037 0.000 0.900 468 E CB 0.664 30.380 29.700 0.026 0.000 0.993 468 E HN 0.618 nan 8.360 nan 0.000 0.482 469 D N -0.027 120.406 120.400 0.054 0.000 2.559 469 D HA 0.050 4.683 4.640 -0.011 0.000 0.234 469 D C -0.228 176.132 176.300 0.100 0.000 1.226 469 D CA -0.383 53.657 54.000 0.067 0.000 0.830 469 D CB -0.153 40.681 40.800 0.058 0.000 1.028 469 D HN -0.219 nan 8.370 nan 0.000 0.492 470 D N 1.245 121.707 120.400 0.104 0.000 2.449 470 D HA 0.119 4.753 4.640 -0.011 0.000 0.236 470 D C 0.289 176.667 176.300 0.130 0.000 1.149 470 D CA 0.515 54.594 54.000 0.131 0.000 0.878 470 D CB 0.720 41.596 40.800 0.127 0.000 1.198 470 D HN 0.204 nan 8.370 nan 0.000 0.446 471 Q N 0.637 120.517 119.800 0.133 0.000 2.365 471 Q HA 0.400 4.733 4.340 -0.011 0.000 0.269 471 Q C -1.230 174.878 176.000 0.180 0.000 1.061 471 Q CA -0.961 54.909 55.803 0.112 0.000 0.816 471 Q CB 2.485 31.237 28.738 0.023 0.000 1.325 471 Q HN 0.492 nan 8.270 nan 0.000 0.446 472 Y N 1.669 122.022 120.300 0.089 0.000 2.376 472 Y HA 0.449 4.992 4.550 -0.011 0.000 0.326 472 Y C -1.481 174.530 175.900 0.185 0.000 0.970 472 Y CA -0.798 57.389 58.100 0.145 0.000 1.248 472 Y CB 0.926 39.500 38.460 0.189 0.000 1.117 472 Y HN 0.388 nan 8.280 nan 0.000 0.476 473 V N 8.750 128.501 119.914 -0.271 0.000 2.370 473 V HA 0.460 4.574 4.120 -0.011 0.000 0.279 473 V C -0.482 175.341 176.094 -0.453 0.000 1.029 473 V CA -0.502 61.586 62.300 -0.354 0.000 0.870 473 V CB 0.227 31.848 31.823 -0.336 0.000 0.984 473 V HN 0.648 nan 8.190 nan 0.000 0.451 474 F N 2.118 121.763 119.950 -0.509 0.000 2.650 474 F HA 0.883 5.403 4.527 -0.011 0.000 0.320 474 F C -0.414 175.284 175.800 -0.171 0.000 1.091 474 F CA -1.196 56.567 58.000 -0.396 0.000 0.962 474 F CB 2.076 40.825 39.000 -0.418 0.000 1.363 474 F HN 0.297 nan 8.300 nan 0.000 0.482 475 S N 1.110 116.824 115.700 0.023 0.000 2.647 475 S HA 0.701 5.165 4.470 -0.011 0.000 0.300 475 S C -0.363 174.341 174.600 0.173 0.000 1.129 475 S CA 0.287 58.475 58.200 -0.020 0.000 1.029 475 S CB 0.407 63.606 63.200 -0.002 0.000 1.007 475 S HN 2.244 nan 8.310 nan 0.000 0.484 476 G N 4.127 113.031 108.800 0.174 0.000 2.781 476 G HA2 -0.115 3.839 3.960 -0.011 0.000 0.683 476 G HA3 -0.115 3.839 3.960 -0.011 0.000 0.683 476 G C -1.217 173.851 174.900 0.280 0.000 1.390 476 G CA -0.622 44.594 45.100 0.193 0.000 0.850 476 G HN 0.686 nan 8.290 nan 0.000 0.557 477 D N 1.246 121.758 120.400 0.186 0.000 2.329 477 D HA 0.571 5.205 4.640 -0.011 0.000 0.246 477 D C -1.529 174.822 176.300 0.085 0.000 1.111 477 D CA -0.521 53.564 54.000 0.141 0.000 0.941 477 D CB 1.033 41.899 40.800 0.110 0.000 1.169 477 D HN 0.290 nan 8.370 nan 0.000 0.441 478 P HA 0.286 nan 4.420 nan 0.000 0.277 478 P C -0.767 176.551 177.300 0.030 0.000 1.271 478 P CA -0.676 62.434 63.100 0.016 0.000 0.795 478 P CB 0.644 32.319 31.700 -0.042 0.000 1.101 479 L N 0.692 121.936 121.223 0.036 0.000 2.372 479 L HA 0.357 4.690 4.340 -0.011 0.000 0.273 479 L C 1.139 178.041 176.870 0.053 0.000 0.989 479 L CA -0.220 54.646 54.840 0.045 0.000 0.841 479 L CB 0.910 43.000 42.059 0.051 0.000 1.225 479 L HN 0.268 nan 8.230 nan 0.000 0.414 480 K N 2.907 123.335 120.400 0.047 0.000 2.031 480 K HA -0.032 4.282 4.320 -0.011 0.000 0.205 480 K C 0.611 177.262 176.600 0.085 0.000 1.049 480 K CA 0.535 56.856 56.287 0.056 0.000 0.939 480 K CB 0.119 32.640 32.500 0.035 0.000 0.717 480 K HN 0.643 nan 8.250 nan 0.000 0.438 481 N N 2.576 121.319 118.700 0.073 0.000 2.416 481 N HA -0.088 4.646 4.740 -0.011 0.000 0.271 481 N C -0.973 174.615 175.510 0.129 0.000 1.245 481 N CA 0.370 53.470 53.050 0.084 0.000 0.940 481 N CB 0.607 39.126 38.487 0.053 0.000 1.175 481 N HN 0.250 nan 8.380 nan 0.000 0.483 482 D N 1.906 122.434 120.400 0.212 0.000 2.670 482 D HA 0.055 4.689 4.640 -0.011 0.000 0.255 482 D C 0.278 176.826 176.300 0.414 0.000 1.286 482 D CA -0.122 54.054 54.000 0.294 0.000 0.830 482 D CB -0.202 40.803 40.800 0.343 0.000 1.065 482 D HN 0.522 nan 8.370 nan 0.000 0.486 483 E N 0.649 121.001 120.200 0.254 0.000 2.268 483 E HA -0.139 4.205 4.350 -0.011 0.000 0.195 483 E C 0.717 177.459 176.600 0.236 0.000 0.995 483 E CA 1.158 57.677 56.400 0.197 0.000 0.836 483 E CB 0.161 29.882 29.700 0.035 0.000 0.763 483 E HN 0.440 nan 8.360 nan 0.000 0.491 484 D N -0.545 119.957 120.400 0.170 0.000 2.340 484 D HA -0.097 4.536 4.640 -0.011 0.000 0.220 484 D C 0.607 176.942 176.300 0.059 0.000 1.039 484 D CA 0.076 54.133 54.000 0.096 0.000 0.866 484 D CB -0.337 40.481 40.800 0.029 0.000 0.913 484 D HN 0.036 nan 8.370 nan 0.000 0.523 485 H N 0.891 119.947 119.070 -0.022 0.000 2.848 485 H HA 0.332 4.881 4.556 -0.011 0.000 0.341 485 H C 1.106 176.272 175.328 -0.271 0.000 1.060 485 H CA 0.560 56.433 56.048 -0.293 0.000 1.444 485 H CB 1.673 31.000 29.762 -0.725 0.000 1.446 485 H HN 0.062 nan 8.280 nan 0.000 0.583 486 A N 4.981 127.741 122.820 -0.100 0.000 2.070 486 A HA -0.187 4.126 4.320 -0.011 0.000 0.220 486 A C 2.062 179.676 177.584 0.050 0.000 1.159 486 A CA 1.507 53.521 52.037 -0.037 0.000 0.656 486 A CB -0.967 17.943 19.000 -0.149 0.000 0.800 486 A HN 0.978 nan 8.150 nan 0.000 0.453 487 H N -3.807 115.302 119.070 0.065 0.000 2.457 487 H HA -0.192 4.357 4.556 -0.011 0.000 0.297 487 H C 1.910 177.047 175.328 -0.319 0.000 1.092 487 H CA 1.102 56.958 56.048 -0.320 0.000 1.309 487 H CB -0.437 28.907 29.762 -0.698 0.000 1.382 487 H HN 0.722 nan 8.280 nan 0.000 0.535 488 W N 1.932 123.397 121.300 0.275 0.000 2.388 488 W HA -0.073 4.581 4.660 -0.010 0.000 0.294 488 W C 2.591 179.143 176.519 0.055 0.000 1.212 488 W CA 1.069 58.495 57.345 0.135 0.000 1.271 488 W CB -0.072 29.469 29.460 0.136 0.000 1.126 488 W HN 0.110 nan 8.180 nan 0.000 0.535 489 T N 0.175 114.870 114.554 0.235 0.000 2.770 489 T HA -0.154 4.189 4.350 -0.011 0.000 0.263 489 T C 1.340 175.962 174.700 -0.130 0.000 1.039 489 T CA 1.454 63.593 62.100 0.065 0.000 1.142 489 T CB -0.310 68.593 68.868 0.058 0.000 0.868 489 T HN 0.185 nan 8.240 nan 0.000 0.435 490 E N 1.167 121.327 120.200 -0.067 0.000 2.153 490 E HA -0.060 4.284 4.350 -0.011 0.000 0.194 490 E C 2.515 179.067 176.600 -0.081 0.000 0.988 490 E CA 0.862 57.204 56.400 -0.097 0.000 0.811 490 E CB -0.202 29.484 29.700 -0.023 0.000 0.746 490 E HN 0.461 nan 8.360 nan 0.000 0.466 491 A N 1.679 124.478 122.820 -0.035 0.000 1.908 491 A HA -0.210 4.104 4.320 -0.011 0.000 0.218 491 A C 2.036 179.630 177.584 0.016 0.000 1.181 491 A CA 1.251 53.282 52.037 -0.010 0.000 0.627 491 A CB -0.193 18.822 19.000 0.026 0.000 0.818 491 A HN -0.035 nan 8.150 nan 0.000 0.445 492 K N -0.694 119.724 120.400 0.030 0.000 2.097 492 K HA -0.020 4.293 4.320 -0.011 0.000 0.205 492 K C 2.037 178.639 176.600 0.002 0.000 1.050 492 K CA 1.450 57.785 56.287 0.081 0.000 0.938 492 K CB -0.447 32.194 32.500 0.235 0.000 0.718 492 K HN 0.616 nan 8.250 nan 0.000 0.442 493 M N 0.532 119.925 119.600 -0.344 0.000 2.108 493 M HA -0.196 4.278 4.480 -0.011 0.000 0.261 493 M C 2.185 178.459 176.300 -0.043 0.000 1.066 493 M CA 1.555 56.566 55.300 -0.483 0.000 1.107 493 M CB -0.382 31.787 32.600 -0.718 0.000 1.356 493 M HN 0.038 nan 8.290 nan 0.000 0.406 494 L N -0.674 120.591 121.223 0.070 0.000 2.005 494 L HA -0.187 4.147 4.340 -0.011 0.000 0.207 494 L C 2.453 179.372 176.870 0.082 0.000 1.072 494 L CA 0.704 55.636 54.840 0.153 0.000 0.744 494 L CB -0.703 41.386 42.059 0.050 0.000 0.895 494 L HN 0.265 nan 8.230 nan 0.000 0.433 495 L N 0.057 121.304 121.223 0.039 0.000 2.141 495 L HA -0.174 4.159 4.340 -0.011 0.000 0.209 495 L C 1.765 178.619 176.870 -0.027 0.000 1.094 495 L CA 1.699 56.549 54.840 0.017 0.000 0.763 495 L CB -0.675 41.410 42.059 0.043 0.000 0.908 495 L HN 0.177 nan 8.230 nan 0.000 0.437 496 D N -0.351 120.052 120.400 0.005 0.000 2.384 496 D HA -0.103 4.531 4.640 -0.011 0.000 0.222 496 D C 1.007 177.252 176.300 -0.092 0.000 0.976 496 D CA 0.739 54.721 54.000 -0.029 0.000 0.915 496 D CB -0.103 40.737 40.800 0.068 0.000 0.896 496 D HN 0.442 nan 8.370 nan 0.000 0.523 497 N N -0.239 118.437 118.700 -0.041 0.000 2.197 497 N HA 0.160 4.894 4.740 -0.011 0.000 0.228 497 N C -0.174 175.360 175.510 0.040 0.000 1.212 497 N CA -0.076 53.007 53.050 0.055 0.000 0.883 497 N CB 1.741 40.357 38.487 0.215 0.000 1.107 497 N HN 0.168 nan 8.380 nan 0.000 0.519 498 I N 0.959 121.427 120.570 -0.171 0.000 2.441 498 I HA 0.334 4.497 4.170 -0.011 0.000 0.295 498 I C -0.961 175.009 176.117 -0.245 0.000 0.994 498 I CA -0.696 60.558 61.300 -0.077 0.000 1.144 498 I CB 1.055 39.023 38.000 -0.053 0.000 1.314 498 I HN -0.130 nan 8.210 nan 0.000 0.445 499 Y N 2.468 122.815 120.300 0.078 0.000 2.602 499 Y HA 0.466 5.010 4.550 -0.011 0.000 0.342 499 Y C 0.427 176.435 175.900 0.180 0.000 1.029 499 Y CA -0.939 57.227 58.100 0.109 0.000 1.080 499 Y CB 1.726 40.226 38.460 0.068 0.000 1.284 499 Y HN 0.370 nan 8.280 nan 0.000 0.485 500 T N 1.067 115.816 114.554 0.326 0.000 2.902 500 T HA 0.295 4.639 4.350 -0.011 0.000 0.280 500 T C -1.939 172.878 174.700 0.194 0.000 0.992 500 T CA -2.321 59.940 62.100 0.268 0.000 1.015 500 T CB 0.905 69.853 68.868 0.133 0.000 1.044 500 T HN 0.399 nan 8.240 nan 0.000 0.520 501 P HA 0.042 nan 4.420 nan 0.000 0.222 501 P C 0.689 178.030 177.300 0.069 0.000 1.147 501 P CA 0.761 63.915 63.100 0.091 0.000 0.790 501 P CB 0.142 31.886 31.700 0.072 0.000 0.780 502 E N -1.452 118.792 120.200 0.074 0.000 2.482 502 E HA 0.138 4.482 4.350 -0.011 0.000 0.196 502 E C 1.596 178.237 176.600 0.070 0.000 1.047 502 E CA 0.930 57.364 56.400 0.056 0.000 0.869 502 E CB -0.703 29.024 29.700 0.045 0.000 0.836 502 E HN 0.230 nan 8.360 nan 0.000 0.520 503 G N -0.176 108.689 108.800 0.107 0.000 2.232 503 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.226 503 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.226 503 G C 0.269 175.311 174.900 0.237 0.000 0.996 503 G CA -0.102 45.081 45.100 0.137 0.000 0.626 503 G HN 0.164 nan 8.290 nan 0.000 0.509 504 I N 2.434 123.105 120.570 0.168 0.000 2.648 504 I HA 0.229 4.393 4.170 -0.011 0.000 0.284 504 I C 0.953 177.135 176.117 0.108 0.000 1.153 504 I CA -0.404 60.971 61.300 0.125 0.000 1.426 504 I CB 0.841 38.877 38.000 0.060 0.000 1.381 504 I HN 0.074 nan 8.210 nan 0.000 0.571 505 I N 8.204 128.777 120.570 0.004 0.000 2.352 505 I HA 0.253 4.417 4.170 -0.011 0.000 0.290 505 I C -2.029 174.054 176.117 -0.056 0.000 1.036 505 I CA -1.845 59.359 61.300 -0.161 0.000 1.336 505 I CB 1.237 39.094 38.000 -0.238 0.000 1.407 505 I HN 0.297 nan 8.210 nan 0.000 0.497 506 P HA 0.098 nan 4.420 nan 0.000 0.270 506 P C -0.500 176.811 177.300 0.018 0.000 1.223 506 P CA -0.069 63.039 63.100 0.014 0.000 0.785 506 P CB 0.517 32.262 31.700 0.075 0.000 0.923 507 T N 1.378 115.952 114.554 0.033 0.000 2.929 507 T HA 0.421 4.764 4.350 -0.011 0.000 0.284 507 T C 0.050 174.802 174.700 0.086 0.000 1.014 507 T CA -0.823 61.303 62.100 0.044 0.000 1.051 507 T CB 0.073 68.959 68.868 0.030 0.000 1.028 507 T HN 0.128 nan 8.240 nan 0.000 0.485 508 L N 3.690 124.968 121.223 0.092 0.000 2.483 508 L HA 0.226 4.560 4.340 -0.011 0.000 0.276 508 L C 0.636 177.622 176.870 0.192 0.000 1.213 508 L CA -0.624 54.300 54.840 0.141 0.000 0.843 508 L CB 0.046 42.172 42.059 0.113 0.000 1.107 508 L HN 0.646 nan 8.230 nan 0.000 0.487 509 F N 2.133 122.140 119.950 0.094 0.000 2.623 509 F HA 0.032 4.552 4.527 -0.011 0.000 0.383 509 F C 1.423 177.264 175.800 0.068 0.000 1.077 509 F CA 0.075 58.144 58.000 0.115 0.000 1.268 509 F CB 0.502 39.626 39.000 0.206 0.000 1.053 509 F HN 0.614 nan 8.300 nan 0.000 0.571 510 G N 5.914 114.549 108.800 -0.276 0.000 2.766 510 G HA2 -0.309 3.645 3.960 -0.011 0.000 0.222 510 G HA3 -0.309 3.645 3.960 -0.011 0.000 0.222 510 G C -0.805 173.861 174.900 -0.389 0.000 1.225 510 G CA 1.054 45.948 45.100 -0.343 0.000 0.784 510 G HN 0.632 nan 8.290 nan 0.000 0.631 511 P HA 0.048 nan 4.420 nan 0.000 0.226 511 P C 1.071 178.213 177.300 -0.264 0.000 1.146 511 P CA 1.056 63.929 63.100 -0.378 0.000 0.773 511 P CB 0.091 31.557 31.700 -0.391 0.000 0.772 512 E N -1.356 118.712 120.200 -0.220 0.000 2.501 512 E HA 0.106 4.449 4.350 -0.011 0.000 0.201 512 E C 0.331 176.821 176.600 -0.183 0.000 1.016 512 E CA -0.230 56.074 56.400 -0.160 0.000 0.920 512 E CB 0.245 30.014 29.700 0.115 0.000 1.023 512 E HN 0.303 nan 8.360 nan 0.000 0.474 513 R N 1.694 122.100 120.500 -0.157 0.000 2.490 513 R HA 0.080 4.414 4.340 -0.011 0.000 0.280 513 R C 0.017 176.219 176.300 -0.163 0.000 1.077 513 R CA -0.134 55.895 56.100 -0.118 0.000 1.065 513 R CB 0.443 30.689 30.300 -0.090 0.000 1.003 513 R HN -0.009 nan 8.270 nan 0.000 0.470 514 E N 1.205 121.328 120.200 -0.129 0.000 2.513 514 E HA -0.219 4.124 4.350 -0.011 0.000 0.257 514 E C 0.163 176.639 176.600 -0.207 0.000 1.098 514 E CA 0.652 56.974 56.400 -0.130 0.000 0.752 514 E CB -0.845 28.790 29.700 -0.108 0.000 1.324 514 E HN 0.605 nan 8.360 nan 0.000 0.403 515 K N -0.291 119.915 120.400 -0.324 0.000 2.167 515 K HA 0.013 4.327 4.320 -0.011 0.000 0.203 515 K C 1.446 177.874 176.600 -0.288 0.000 1.052 515 K CA 1.517 57.480 56.287 -0.539 0.000 0.956 515 K CB 0.241 31.968 32.500 -1.288 0.000 0.735 515 K HN 0.527 nan 8.250 nan 0.000 0.451 516 T N -1.072 113.408 114.554 -0.122 0.000 2.901 516 T HA 0.295 4.638 4.350 -0.011 0.000 0.293 516 T C -0.646 174.052 174.700 -0.003 0.000 1.084 516 T CA -1.021 61.073 62.100 -0.010 0.000 1.008 516 T CB 2.064 70.988 68.868 0.092 0.000 1.170 516 T HN -0.172 nan 8.240 nan 0.000 0.509 517 Q N 1.126 120.932 119.800 0.010 0.000 2.323 517 Q HA 0.528 4.861 4.340 -0.011 0.000 0.257 517 Q C -0.389 175.621 176.000 0.015 0.000 1.022 517 Q CA -0.314 55.489 55.803 0.001 0.000 0.919 517 Q CB 0.874 29.610 28.738 -0.003 0.000 1.220 517 Q HN 0.875 nan 8.270 nan 0.000 0.427 518 A N 4.321 127.142 122.820 0.003 0.000 3.258 518 A HA 0.368 4.681 4.320 -0.011 0.000 0.318 518 A C -0.132 177.414 177.584 -0.062 0.000 0.990 518 A CA -0.736 51.306 52.037 0.008 0.000 0.885 518 A CB -0.164 18.887 19.000 0.084 0.000 1.090 518 A HN 0.713 nan 8.150 nan 0.000 0.479 519 I N 1.625 122.135 120.570 -0.099 0.000 3.435 519 I HA -0.219 3.945 4.170 -0.011 0.000 0.354 519 I C -0.068 175.961 176.117 -0.146 0.000 1.211 519 I CA 0.744 61.970 61.300 -0.122 0.000 1.512 519 I CB -0.238 37.672 38.000 -0.150 0.000 1.295 519 I HN 0.432 nan 8.210 nan 0.000 0.472 520 D N 6.540 126.885 120.400 -0.092 0.000 2.531 520 D HA 0.181 4.814 4.640 -0.011 0.000 0.239 520 D C 1.266 177.507 176.300 -0.098 0.000 1.144 520 D CA 1.498 55.453 54.000 -0.075 0.000 0.869 520 D CB 0.524 41.296 40.800 -0.047 0.000 1.160 520 D HN 0.904 nan 8.370 nan 0.000 0.484 521 G N 2.811 111.555 108.800 -0.093 0.000 2.168 521 G HA2 -0.398 3.556 3.960 -0.011 0.000 0.263 521 G HA3 -0.398 3.556 3.960 -0.011 0.000 0.263 521 G C 0.942 175.754 174.900 -0.146 0.000 0.977 521 G CA 0.876 45.925 45.100 -0.086 0.000 0.659 521 G HN 0.677 nan 8.290 nan 0.000 0.533 522 E N -0.568 119.450 120.200 -0.304 0.000 2.347 522 E HA 0.119 4.463 4.350 -0.011 0.000 0.196 522 E C 1.429 177.718 176.600 -0.519 0.000 1.008 522 E CA 0.750 56.882 56.400 -0.447 0.000 0.852 522 E CB -0.222 29.114 29.700 -0.607 0.000 0.783 522 E HN 0.489 nan 8.360 nan 0.000 0.505 523 F N 1.174 121.053 119.950 -0.118 0.000 2.664 523 F HA 0.296 4.816 4.527 -0.010 0.000 0.303 523 F C 0.871 176.648 175.800 -0.039 0.000 1.092 523 F CA -0.608 57.273 58.000 -0.197 0.000 1.305 523 F CB 0.045 38.753 39.000 -0.486 0.000 1.054 523 F HN -0.143 nan 8.300 nan 0.000 0.565 524 R N 2.125 122.679 120.500 0.090 0.000 2.404 524 R HA 0.284 4.617 4.340 -0.011 0.000 0.315 524 R C -0.718 175.639 176.300 0.095 0.000 1.032 524 R CA 0.074 56.225 56.100 0.086 0.000 0.992 524 R CB 0.104 30.441 30.300 0.060 0.000 0.959 524 R HN 0.239 nan 8.270 nan 0.000 0.428 525 L N 4.360 125.637 121.223 0.089 0.000 2.344 525 L HA 0.548 4.882 4.340 -0.011 0.000 0.272 525 L C 0.169 177.077 176.870 0.064 0.000 1.035 525 L CA -1.185 53.678 54.840 0.037 0.000 0.807 525 L CB 1.437 43.477 42.059 -0.031 0.000 1.237 525 L HN 0.497 nan 8.230 nan 0.000 0.442 526 R N 0.964 121.481 120.500 0.028 0.000 2.514 526 R HA 0.571 4.904 4.340 -0.011 0.000 0.301 526 R C 0.457 176.769 176.300 0.019 0.000 0.962 526 R CA -0.008 56.109 56.100 0.029 0.000 0.882 526 R CB 1.166 31.475 30.300 0.015 0.000 1.143 526 R HN 0.853 nan 8.270 nan 0.000 0.452 527 G N 2.906 111.716 108.800 0.016 0.000 2.629 527 G HA2 -0.378 3.575 3.960 -0.011 0.000 0.313 527 G HA3 -0.378 3.575 3.960 -0.011 0.000 0.313 527 G C 0.722 175.635 174.900 0.021 0.000 1.217 527 G CA 0.424 45.530 45.100 0.011 0.000 0.994 527 G HN 0.575 nan 8.290 nan 0.000 0.549 528 E N 1.034 121.246 120.200 0.020 0.000 2.268 528 E HA -0.083 4.260 4.350 -0.011 0.000 0.195 528 E C 2.695 179.318 176.600 0.038 0.000 0.995 528 E CA 1.410 57.828 56.400 0.030 0.000 0.836 528 E CB -0.214 29.504 29.700 0.030 0.000 0.763 528 E HN 0.740 nan 8.360 nan 0.000 0.491 529 Q N 0.249 120.063 119.800 0.022 0.000 2.079 529 Q HA -0.108 4.226 4.340 -0.011 0.000 0.200 529 Q C 2.321 178.354 176.000 0.054 0.000 0.974 529 Q CA 0.908 56.714 55.803 0.004 0.000 0.840 529 Q CB -0.156 28.551 28.738 -0.052 0.000 0.898 529 Q HN 0.149 nan 8.270 nan 0.000 0.430 530 R N 0.972 121.520 120.500 0.081 0.000 2.073 530 R HA -0.136 4.197 4.340 -0.011 0.000 0.234 530 R C 2.262 178.667 176.300 0.175 0.000 1.134 530 R CA 1.079 57.279 56.100 0.166 0.000 0.952 530 R CB 0.072 30.463 30.300 0.150 0.000 0.850 530 R HN -0.045 nan 8.270 nan 0.000 0.433 531 K N -0.015 120.443 120.400 0.098 0.000 2.032 531 K HA -0.109 4.205 4.320 -0.011 0.000 0.209 531 K C 1.915 178.555 176.600 0.067 0.000 1.048 531 K CA 2.113 58.437 56.287 0.060 0.000 0.927 531 K CB -0.435 32.087 32.500 0.037 0.000 0.712 531 K HN 0.248 nan 8.250 nan 0.000 0.441 532 T N 1.325 115.939 114.554 0.100 0.000 2.746 532 T HA -0.153 4.191 4.350 -0.011 0.000 0.267 532 T C 1.544 176.347 174.700 0.172 0.000 1.039 532 T CA 1.268 63.451 62.100 0.138 0.000 1.142 532 T CB -0.415 68.530 68.868 0.129 0.000 0.866 532 T HN 0.208 nan 8.240 nan 0.000 0.444 533 F N 2.333 122.277 119.950 -0.009 0.000 2.065 533 F HA -0.180 4.341 4.527 -0.011 0.000 0.298 533 F C 2.233 178.029 175.800 -0.006 0.000 1.112 533 F CA 0.880 58.864 58.000 -0.027 0.000 1.212 533 F CB -0.973 38.014 39.000 -0.022 0.000 0.975 533 F HN -0.047 nan 8.300 nan 0.000 0.476 534 V N 0.288 120.126 119.914 -0.127 0.000 2.343 534 V HA -0.286 3.827 4.120 -0.011 0.000 0.247 534 V C 2.429 178.417 176.094 -0.177 0.000 1.051 534 V CA 2.185 64.333 62.300 -0.254 0.000 1.036 534 V CB -0.799 30.945 31.823 -0.132 0.000 0.654 534 V HN 0.381 nan 8.190 nan 0.000 0.451 535 E N 0.008 120.140 120.200 -0.114 0.000 2.058 535 E HA -0.231 4.113 4.350 -0.011 0.000 0.194 535 E C 2.211 178.767 176.600 -0.073 0.000 0.997 535 E CA 1.436 57.711 56.400 -0.208 0.000 0.801 535 E CB -0.164 29.353 29.700 -0.306 0.000 0.746 535 E HN 0.539 nan 8.360 nan 0.000 0.450 536 L N -0.040 121.280 121.223 0.162 0.000 2.131 536 L HA -0.210 4.123 4.340 -0.011 0.000 0.210 536 L C 2.560 179.489 176.870 0.098 0.000 1.092 536 L CA 0.944 55.972 54.840 0.314 0.000 0.759 536 L CB -0.237 41.963 42.059 0.236 0.000 0.903 536 L HN 0.283 nan 8.230 nan 0.000 0.435 537 M N -0.594 118.969 119.600 -0.062 0.000 2.134 537 M HA -0.123 4.351 4.480 -0.011 0.000 0.262 537 M C 2.461 178.721 176.300 -0.067 0.000 1.076 537 M CA 1.658 56.887 55.300 -0.118 0.000 1.143 537 M CB -0.209 32.226 32.600 -0.276 0.000 1.346 537 M HN 0.231 nan 8.290 nan 0.000 0.421 538 R N -0.637 119.813 120.500 -0.083 0.000 2.140 538 R HA 0.090 4.424 4.340 -0.011 0.000 0.213 538 R C 2.006 178.295 176.300 -0.018 0.000 1.059 538 R CA 0.521 56.585 56.100 -0.060 0.000 1.000 538 R CB -0.177 30.071 30.300 -0.086 0.000 0.910 538 R HN 0.248 nan 8.270 nan 0.000 0.455 539 R N 0.508 120.997 120.500 -0.019 0.000 2.105 539 R HA 0.108 4.441 4.340 -0.011 0.000 0.214 539 R C 2.289 178.756 176.300 0.278 0.000 1.091 539 R CA 1.163 57.294 56.100 0.052 0.000 1.007 539 R CB -0.111 30.092 30.300 -0.162 0.000 0.912 539 R HN 0.413 nan 8.270 nan 0.000 0.450 540 G N 0.707 109.756 108.800 0.416 0.000 2.572 540 G HA2 -0.154 3.800 3.960 -0.011 0.000 0.216 540 G HA3 -0.154 3.800 3.960 -0.011 0.000 0.216 540 G C -0.002 174.996 174.900 0.164 0.000 1.133 540 G CA 0.348 45.739 45.100 0.486 0.000 0.791 540 G HN 0.290 nan 8.290 nan 0.000 0.538 541 D N -0.823 119.638 120.400 0.102 0.000 2.945 541 D HA -0.142 4.491 4.640 -0.011 0.000 0.225 541 D C 0.369 176.665 176.300 -0.006 0.000 1.158 541 D CA 0.636 54.662 54.000 0.044 0.000 0.805 541 D CB -1.548 39.297 40.800 0.075 0.000 1.098 541 D HN 0.324 nan 8.370 nan 0.000 0.426 542 L N -0.136 121.060 121.223 -0.044 0.000 2.357 542 L HA 0.406 4.739 4.340 -0.011 0.000 0.273 542 L C -1.733 175.111 176.870 -0.044 0.000 1.080 542 L CA -1.771 53.027 54.840 -0.069 0.000 0.803 542 L CB 0.532 42.525 42.059 -0.110 0.000 1.174 542 L HN -0.331 nan 8.230 nan 0.000 0.443 543 P HA -0.017 nan 4.420 nan 0.000 0.269 543 P C 0.899 178.221 177.300 0.036 0.000 1.217 543 P CA -0.333 62.768 63.100 0.001 0.000 0.783 543 P CB 0.629 32.343 31.700 0.022 0.000 0.898 544 V N 0.345 120.287 119.914 0.047 0.000 2.287 544 V HA -0.233 3.880 4.120 -0.011 0.000 0.248 544 V C 1.894 178.109 176.094 0.201 0.000 1.053 544 V CA 1.963 64.330 62.300 0.111 0.000 1.027 544 V CB -1.423 30.446 31.823 0.077 0.000 0.646 544 V HN 0.729 nan 8.190 nan 0.000 0.447 545 W N 0.374 121.654 121.300 -0.034 0.000 2.355 545 W HA -0.207 4.446 4.660 -0.011 0.000 0.309 545 W C 2.191 178.667 176.519 -0.072 0.000 1.206 545 W CA 1.817 59.121 57.345 -0.067 0.000 1.284 545 W CB -0.260 29.144 29.460 -0.094 0.000 1.145 545 W HN 0.217 nan 8.180 nan 0.000 0.502 546 L N 0.737 122.052 121.223 0.154 0.000 2.056 546 L HA -0.136 4.198 4.340 -0.011 0.000 0.207 546 L C 2.462 179.111 176.870 -0.368 0.000 1.078 546 L CA 2.543 57.292 54.840 -0.152 0.000 0.749 546 L CB -1.149 40.980 42.059 0.117 0.000 0.901 546 L HN -0.091 nan 8.230 nan 0.000 0.433 547 S N -1.310 114.318 115.700 -0.119 0.000 2.370 547 S HA -0.257 4.207 4.470 -0.011 0.000 0.226 547 S C 1.847 176.430 174.600 -0.028 0.000 1.033 547 S CA 1.650 59.838 58.200 -0.021 0.000 1.011 547 S CB -0.707 62.558 63.200 0.109 0.000 0.852 547 S HN 0.641 nan 8.310 nan 0.000 0.457 548 Y N 2.651 122.862 120.300 -0.149 0.000 2.145 548 Y HA -0.163 4.381 4.550 -0.011 0.000 0.286 548 Y C 2.151 177.637 175.900 -0.690 0.000 1.145 548 Y CA 1.566 59.360 58.100 -0.510 0.000 1.148 548 Y CB -0.213 37.883 38.460 -0.606 0.000 0.981 548 Y HN -0.026 nan 8.280 nan 0.000 0.507 549 K N -0.103 119.695 120.400 -1.003 0.000 2.032 549 K HA -0.147 4.167 4.320 -0.011 0.000 0.209 549 K C 2.168 177.752 176.600 -1.693 0.000 1.048 549 K CA 1.621 57.006 56.287 -1.503 0.000 0.927 549 K CB -1.008 30.211 32.500 -2.135 0.000 0.712 549 K HN 0.337 nan 8.250 nan 0.000 0.441 550 V N 1.357 120.396 119.914 -1.459 0.000 2.270 550 V HA -0.209 3.905 4.120 -0.011 0.000 0.245 550 V C 2.507 178.227 176.094 -0.623 0.000 1.043 550 V CA 1.943 63.554 62.300 -1.149 0.000 1.014 550 V CB -0.857 30.366 31.823 -1.000 0.000 0.645 550 V HN 0.291 nan 8.190 nan 0.000 0.447 551 A N 0.899 123.423 122.820 -0.494 0.000 1.902 551 A HA -0.209 4.104 4.320 -0.011 0.000 0.217 551 A C 2.507 179.850 177.584 -0.402 0.000 1.181 551 A CA 2.295 54.146 52.037 -0.310 0.000 0.623 551 A CB -0.802 18.101 19.000 -0.161 0.000 0.818 551 A HN 0.693 nan 8.150 nan 0.000 0.443 552 S N -0.286 115.005 115.700 -0.681 0.000 2.474 552 S HA 0.207 4.670 4.470 -0.011 0.000 0.235 552 S C 1.710 176.103 174.600 -0.344 0.000 0.997 552 S CA 0.957 58.791 58.200 -0.611 0.000 0.949 552 S CB -0.380 62.219 63.200 -1.001 0.000 0.766 552 S HN 0.865 nan 8.310 nan 0.000 0.517 553 A N 0.859 123.494 122.820 -0.308 0.000 2.238 553 A HA 0.543 4.857 4.320 -0.011 0.000 0.208 553 A C 1.745 179.307 177.584 -0.037 0.000 1.177 553 A CA 0.486 52.471 52.037 -0.086 0.000 0.804 553 A CB -1.201 17.859 19.000 0.101 0.000 0.823 553 A HN 1.526 nan 8.150 nan 0.000 0.482 554 G N -0.782 107.968 108.800 -0.082 0.000 2.147 554 G HA2 -0.225 3.728 3.960 -0.011 0.000 0.244 554 G HA3 -0.225 3.728 3.960 -0.011 0.000 0.244 554 G C 0.053 174.961 174.900 0.014 0.000 1.005 554 G CA 0.280 45.363 45.100 -0.029 0.000 0.713 554 G HN 0.474 nan 8.290 nan 0.000 0.515 555 I N 2.022 122.599 120.570 0.012 0.000 2.441 555 I HA 0.369 4.532 4.170 -0.011 0.000 0.287 555 I C 1.308 177.479 176.117 0.089 0.000 1.049 555 I CA -0.002 61.345 61.300 0.077 0.000 1.381 555 I CB 1.349 39.415 38.000 0.110 0.000 1.409 555 I HN 0.366 nan 8.210 nan 0.000 0.523 556 S N 5.188 120.961 115.700 0.121 0.000 2.617 556 S HA 0.093 4.557 4.470 -0.011 0.000 0.269 556 S C 0.904 175.627 174.600 0.205 0.000 1.292 556 S CA -0.463 57.825 58.200 0.147 0.000 1.010 556 S CB 0.840 64.113 63.200 0.122 0.000 0.944 556 S HN 0.644 nan 8.310 nan 0.000 0.536 557 Y N 2.400 122.777 120.300 0.128 0.000 2.114 557 Y HA -0.137 4.406 4.550 -0.011 0.000 0.282 557 Y C 1.929 177.921 175.900 0.154 0.000 1.165 557 Y CA 1.957 60.162 58.100 0.176 0.000 1.148 557 Y CB -0.245 38.300 38.460 0.142 0.000 0.972 557 Y HN 0.721 nan 8.280 nan 0.000 0.504 558 K N -0.045 120.376 120.400 0.034 0.000 2.487 558 K HA -0.048 4.265 4.320 -0.011 0.000 0.192 558 K C -0.056 176.491 176.600 -0.089 0.000 1.027 558 K CA 0.460 56.681 56.287 -0.110 0.000 1.054 558 K CB -0.050 32.471 32.500 0.036 0.000 0.824 558 K HN 0.184 nan 8.250 nan 0.000 0.510 559 D N 1.509 121.918 120.400 0.014 0.000 2.393 559 D HA 0.041 4.675 4.640 -0.011 0.000 0.232 559 D C 0.438 176.808 176.300 0.117 0.000 1.192 559 D CA -0.103 53.941 54.000 0.072 0.000 0.882 559 D CB 0.608 41.487 40.800 0.132 0.000 1.038 559 D HN -0.156 nan 8.370 nan 0.000 0.499 560 R N 2.848 123.333 120.500 -0.023 0.000 2.359 560 R HA 0.034 4.367 4.340 -0.011 0.000 0.231 560 R C 1.446 177.644 176.300 -0.170 0.000 0.913 560 R CA -0.104 55.873 56.100 -0.205 0.000 1.075 560 R CB -0.146 29.973 30.300 -0.302 0.000 1.087 560 R HN 0.621 nan 8.270 nan 0.000 0.515 561 E N 1.326 121.577 120.200 0.085 0.000 2.130 561 E HA -0.200 4.144 4.350 -0.011 0.000 0.196 561 E C 1.355 178.025 176.600 0.118 0.000 0.998 561 E CA 1.470 57.980 56.400 0.184 0.000 0.806 561 E CB -0.080 29.720 29.700 0.166 0.000 0.738 561 E HN 0.511 nan 8.360 nan 0.000 0.459 562 W N -0.014 121.329 121.300 0.072 0.000 2.421 562 W HA -0.142 4.512 4.660 -0.011 0.000 0.270 562 W C 1.442 177.923 176.519 -0.064 0.000 1.233 562 W CA 0.519 57.880 57.345 0.028 0.000 1.226 562 W CB -1.195 28.384 29.460 0.200 0.000 1.121 562 W HN 0.097 nan 8.180 nan 0.000 0.579 563 C N 0.643 119.314 119.300 -1.048 0.000 2.449 563 C HA -0.081 4.373 4.460 -0.011 0.000 0.283 563 C C 1.848 176.194 174.990 -1.074 0.000 1.453 563 C CA 0.641 58.875 59.018 -1.306 0.000 1.779 563 C CB -1.954 24.694 27.740 -1.820 0.000 1.779 563 C HN 0.293 nan 8.230 nan 0.000 0.546 564 F N -0.569 119.282 119.950 -0.164 0.000 2.767 564 F HA 0.127 4.648 4.527 -0.011 0.000 0.323 564 F C 1.986 177.743 175.800 -0.071 0.000 1.091 564 F CA 0.444 58.374 58.000 -0.117 0.000 1.192 564 F CB -0.728 38.188 39.000 -0.140 0.000 1.056 564 F HN 0.103 nan 8.300 nan 0.000 0.571 565 T N -2.248 112.346 114.554 0.066 0.000 3.092 565 T HA 0.387 4.730 4.350 -0.011 0.000 0.258 565 T C 1.134 175.823 174.700 -0.018 0.000 1.031 565 T CA 0.077 62.199 62.100 0.036 0.000 0.925 565 T CB -0.313 68.577 68.868 0.036 0.000 1.036 565 T HN 0.104 nan 8.240 nan 0.000 0.544 566 G N 2.079 110.864 108.800 -0.026 0.000 2.636 566 G HA2 0.393 4.347 3.960 -0.011 0.000 0.246 566 G HA3 0.393 4.347 3.960 -0.011 0.000 0.246 566 G C 0.051 174.933 174.900 -0.030 0.000 1.216 566 G CA -0.763 44.308 45.100 -0.049 0.000 0.854 566 G HN 0.741 nan 8.290 nan 0.000 0.572 567 E N 0.376 120.556 120.200 -0.033 0.000 2.428 567 E HA 0.098 4.441 4.350 -0.011 0.000 0.257 567 E C 1.231 177.825 176.600 -0.010 0.000 1.197 567 E CA -0.701 55.688 56.400 -0.018 0.000 0.974 567 E CB 0.793 30.485 29.700 -0.013 0.000 0.976 567 E HN 0.285 nan 8.360 nan 0.000 0.463 568 R N 1.082 121.577 120.500 -0.008 0.000 2.113 568 R HA -0.191 4.143 4.340 -0.011 0.000 0.244 568 R C 1.501 177.795 176.300 -0.010 0.000 1.142 568 R CA 1.890 57.984 56.100 -0.009 0.000 0.953 568 R CB -0.936 29.359 30.300 -0.007 0.000 0.860 568 R HN 0.615 nan 8.270 nan 0.000 0.438 569 N N 0.973 119.670 118.700 -0.006 0.000 2.443 569 N HA -0.109 4.625 4.740 -0.011 0.000 0.184 569 N C 0.766 176.268 175.510 -0.013 0.000 1.037 569 N CA 0.797 53.844 53.050 -0.006 0.000 0.896 569 N CB -0.347 38.143 38.487 0.005 0.000 0.959 569 N HN 0.221 nan 8.380 nan 0.000 0.442 570 N N 0.345 119.039 118.700 -0.010 0.000 2.398 570 N HA -0.042 4.691 4.740 -0.011 0.000 0.188 570 N C 0.105 175.590 175.510 -0.042 0.000 1.122 570 N CA 0.036 53.078 53.050 -0.013 0.000 0.866 570 N CB -0.054 38.445 38.487 0.019 0.000 0.970 570 N HN 0.272 nan 8.380 nan 0.000 0.462 571 Q N 1.377 121.152 119.800 -0.042 0.000 2.263 571 Q HA 0.028 4.362 4.340 -0.011 0.000 0.289 571 Q C -0.399 175.544 176.000 -0.095 0.000 1.061 571 Q CA 0.237 56.011 55.803 -0.048 0.000 0.927 571 Q CB 0.210 28.929 28.738 -0.032 0.000 1.154 571 Q HN 0.063 nan 8.270 nan 0.000 0.378 572 I N 5.823 126.335 120.570 -0.096 0.000 2.441 572 I HA 0.200 4.364 4.170 -0.011 0.000 0.287 572 I C -0.010 176.064 176.117 -0.071 0.000 1.049 572 I CA -0.237 60.976 61.300 -0.146 0.000 1.381 572 I CB 0.199 38.147 38.000 -0.087 0.000 1.409 572 I HN 0.676 nan 8.210 nan 0.000 0.523 573 L N 5.761 126.939 121.223 -0.075 0.000 2.346 573 L HA 0.533 4.867 4.340 -0.011 0.000 0.276 573 L C -0.027 176.850 176.870 0.013 0.000 1.006 573 L CA -0.519 54.309 54.840 -0.020 0.000 0.817 573 L CB 2.036 44.084 42.059 -0.018 0.000 1.272 573 L HN 0.590 nan 8.230 nan 0.000 0.421 574 E N 3.153 123.373 120.200 0.033 0.000 2.246 574 E HA 0.170 4.514 4.350 -0.011 0.000 0.266 574 E C -0.684 175.942 176.600 0.043 0.000 0.880 574 E CA -0.453 55.978 56.400 0.051 0.000 0.762 574 E CB 1.144 30.885 29.700 0.069 0.000 1.180 574 E HN 0.526 nan 8.360 nan 0.000 0.416 575 E N 3.611 123.835 120.200 0.041 0.000 2.360 575 E HA -0.274 4.069 4.350 -0.011 0.000 0.238 575 E C -0.580 176.037 176.600 0.028 0.000 1.186 575 E CA 1.022 57.442 56.400 0.033 0.000 0.719 575 E CB -1.340 28.380 29.700 0.033 0.000 1.236 575 E HN 0.828 nan 8.360 nan 0.000 0.386 576 N N -2.246 116.469 118.700 0.025 0.000 2.753 576 N HA -0.237 4.497 4.740 -0.011 0.000 0.251 576 N C -0.004 175.516 175.510 0.016 0.000 1.097 576 N CA 1.827 54.888 53.050 0.018 0.000 0.786 576 N CB -1.150 37.347 38.487 0.017 0.000 1.137 576 N HN 0.404 nan 8.380 nan 0.000 0.566 577 M N 0.568 120.180 119.600 0.021 0.000 2.465 577 M HA 0.251 4.724 4.480 -0.011 0.000 0.316 577 M C 0.068 176.378 176.300 0.018 0.000 1.121 577 M CA -0.506 54.806 55.300 0.021 0.000 0.934 577 M CB 2.217 34.836 32.600 0.032 0.000 1.692 577 M HN -0.096 nan 8.290 nan 0.000 0.444 578 E N 1.791 121.997 120.200 0.010 0.000 2.351 578 E HA 0.134 4.477 4.350 -0.011 0.000 0.266 578 E C -0.756 175.851 176.600 0.012 0.000 1.031 578 E CA -0.240 56.160 56.400 0.001 0.000 0.911 578 E CB 0.620 30.313 29.700 -0.011 0.000 0.986 578 E HN 0.339 nan 8.360 nan 0.000 0.446 579 V N 4.774 124.698 119.914 0.017 0.000 2.529 579 V HA -0.045 4.068 4.120 -0.011 0.000 0.292 579 V C 0.583 176.682 176.094 0.009 0.000 1.028 579 V CA 0.463 62.785 62.300 0.038 0.000 1.074 579 V CB 0.412 32.267 31.823 0.054 0.000 0.958 579 V HN 0.601 nan 8.190 nan 0.000 0.481 580 E N 4.570 124.770 120.200 0.000 0.000 2.195 580 E HA 0.531 4.875 4.350 -0.011 0.000 0.271 580 E C -0.976 175.558 176.600 -0.110 0.000 0.923 580 E CA -0.730 55.574 56.400 -0.161 0.000 0.790 580 E CB 2.647 32.123 29.700 -0.374 0.000 1.155 580 E HN 0.336 nan 8.360 nan 0.000 0.402 581 I N 1.569 122.019 120.570 -0.201 0.000 2.433 581 I HA 0.277 4.440 4.170 -0.011 0.000 0.292 581 I C -0.228 175.759 176.117 -0.215 0.000 1.001 581 I CA -0.652 60.637 61.300 -0.019 0.000 1.119 581 I CB 1.160 39.252 38.000 0.154 0.000 1.289 581 I HN 0.378 nan 8.210 nan 0.000 0.438 582 W N 5.722 126.999 121.300 -0.038 0.000 2.308 582 W HA 0.261 4.915 4.660 -0.011 0.000 0.311 582 W C 0.615 177.092 176.519 -0.070 0.000 1.088 582 W CA -0.405 56.901 57.345 -0.065 0.000 1.309 582 W CB 1.790 31.222 29.460 -0.046 0.000 1.229 582 W HN 0.515 nan 8.180 nan 0.000 0.427 583 T N -0.323 114.238 114.554 0.012 0.000 2.788 583 T HA 0.225 4.569 4.350 -0.011 0.000 0.287 583 T C 1.445 176.150 174.700 0.009 0.000 1.007 583 T CA -0.342 61.742 62.100 -0.027 0.000 1.005 583 T CB 1.650 70.434 68.868 -0.139 0.000 1.012 583 T HN 0.408 nan 8.240 nan 0.000 0.530 584 R N 0.232 120.724 120.500 -0.013 0.000 2.103 584 R HA -0.129 4.204 4.340 -0.011 0.000 0.242 584 R C 2.189 178.483 176.300 -0.011 0.000 1.142 584 R CA 1.949 58.042 56.100 -0.010 0.000 0.960 584 R CB -0.220 30.064 30.300 -0.026 0.000 0.858 584 R HN 0.770 nan 8.270 nan 0.000 0.439 585 E N -1.195 118.988 120.200 -0.029 0.000 2.502 585 E HA 0.009 4.353 4.350 -0.011 0.000 0.194 585 E C 0.513 177.100 176.600 -0.022 0.000 1.062 585 E CA 0.397 56.780 56.400 -0.029 0.000 0.867 585 E CB 0.468 30.140 29.700 -0.047 0.000 0.888 585 E HN 0.581 nan 8.360 nan 0.000 0.510 586 G N 2.239 111.036 108.800 -0.005 0.000 2.132 586 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.228 586 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.228 586 G C -0.109 174.787 174.900 -0.006 0.000 1.000 586 G CA 0.175 45.296 45.100 0.035 0.000 0.693 586 G HN 0.289 nan 8.290 nan 0.000 0.515 587 E N -0.032 120.111 120.200 -0.096 0.000 2.319 587 E HA 0.497 4.840 4.350 -0.011 0.000 0.268 587 E C 0.243 176.661 176.600 -0.302 0.000 1.050 587 E CA -0.597 55.690 56.400 -0.189 0.000 0.878 587 E CB 0.621 30.168 29.700 -0.254 0.000 1.066 587 E HN 0.168 nan 8.360 nan 0.000 0.406 588 K N 3.277 123.436 120.400 -0.402 0.000 2.293 588 K HA 0.279 4.593 4.320 -0.011 0.000 0.267 588 K C -1.177 175.093 176.600 -0.550 0.000 1.010 588 K CA -0.355 55.518 56.287 -0.690 0.000 0.875 588 K CB 0.663 32.680 32.500 -0.806 0.000 1.106 588 K HN 0.345 nan 8.250 nan 0.000 0.450 589 K N 3.079 123.137 120.400 -0.569 0.000 2.464 589 K HA 0.315 4.629 4.320 -0.011 0.000 0.253 589 K C -0.901 175.562 176.600 -0.227 0.000 0.933 589 K CA -1.057 54.956 56.287 -0.458 0.000 0.801 589 K CB 2.034 34.001 32.500 -0.889 0.000 1.271 589 K HN 0.282 nan 8.250 nan 0.000 0.430 590 K N 2.070 122.407 120.400 -0.105 0.000 2.368 590 K HA 0.095 4.409 4.320 -0.011 0.000 0.282 590 K C -0.144 176.533 176.600 0.129 0.000 1.035 590 K CA -0.579 55.699 56.287 -0.016 0.000 0.973 590 K CB 0.559 33.041 32.500 -0.030 0.000 0.957 590 K HN 0.360 nan 8.250 nan 0.000 0.474 591 L N 4.218 125.489 121.223 0.081 0.000 2.456 591 L HA 0.060 4.394 4.340 -0.011 0.000 0.277 591 L C 0.180 177.051 176.870 0.001 0.000 1.124 591 L CA 0.881 55.739 54.840 0.031 0.000 0.880 591 L CB -0.202 41.857 42.059 0.001 0.000 1.192 591 L HN 0.577 nan 8.230 nan 0.000 0.463 592 R N 6.532 127.015 120.500 -0.029 0.000 2.837 592 R HA 0.365 4.699 4.340 -0.011 0.000 0.245 592 R C -2.782 173.507 176.300 -0.017 0.000 1.712 592 R CA -1.335 54.761 56.100 -0.007 0.000 1.539 592 R CB 0.932 31.242 30.300 0.016 0.000 1.490 592 R HN 0.398 nan 8.270 nan 0.000 0.667 593 P HA -0.004 nan 4.420 nan 0.000 0.271 593 P C -0.133 177.258 177.300 0.153 0.000 1.216 593 P CA -0.076 63.120 63.100 0.161 0.000 0.776 593 P CB 1.287 33.239 31.700 0.420 0.000 0.881 594 K N 2.760 123.228 120.400 0.114 0.000 2.097 594 K HA -0.078 4.235 4.320 -0.011 0.000 0.206 594 K C -0.008 176.368 176.600 -0.374 0.000 1.049 594 K CA 1.160 57.257 56.287 -0.316 0.000 0.933 594 K CB 0.117 32.123 32.500 -0.823 0.000 0.717 594 K HN 0.498 nan 8.250 nan 0.000 0.442 595 W N 1.352 122.844 121.300 0.320 0.000 2.587 595 W HA 0.363 5.017 4.660 -0.011 0.000 0.324 595 W C -0.914 175.854 176.519 0.415 0.000 1.040 595 W CA -0.882 56.654 57.345 0.317 0.000 1.222 595 W CB 0.792 30.320 29.460 0.112 0.000 1.381 595 W HN -0.097 nan 8.180 nan 0.000 0.483 596 L N 3.494 125.071 121.223 0.591 0.000 2.272 596 L HA 0.283 4.616 4.340 -0.011 0.000 0.289 596 L C -0.040 177.025 176.870 0.325 0.000 1.032 596 L CA -0.026 55.080 54.840 0.444 0.000 0.810 596 L CB 1.031 43.282 42.059 0.320 0.000 1.205 596 L HN 0.259 nan 8.230 nan 0.000 0.422 597 D N 2.544 123.094 120.400 0.250 0.000 2.469 597 D HA 0.306 4.940 4.640 -0.011 0.000 0.251 597 D C 0.637 176.732 176.300 -0.342 0.000 1.173 597 D CA -0.354 53.618 54.000 -0.047 0.000 0.882 597 D CB 2.273 43.126 40.800 0.089 0.000 1.129 597 D HN 0.562 nan 8.370 nan 0.000 0.549 598 A N 4.416 126.899 122.820 -0.562 0.000 2.032 598 A HA -0.198 4.116 4.320 -0.011 0.000 0.221 598 A C 1.963 179.086 177.584 -0.769 0.000 1.165 598 A CA 1.154 52.541 52.037 -1.084 0.000 0.645 598 A CB -0.183 18.466 19.000 -0.583 0.000 0.807 598 A HN 0.638 nan 8.150 nan 0.000 0.453 599 R N -0.562 119.673 120.500 -0.442 0.000 2.152 599 R HA -0.102 4.232 4.340 -0.011 0.000 0.232 599 R C 1.825 177.973 176.300 -0.253 0.000 1.117 599 R CA 1.524 57.454 56.100 -0.284 0.000 0.981 599 R CB -0.472 29.714 30.300 -0.190 0.000 0.870 599 R HN 0.625 nan 8.270 nan 0.000 0.451 600 V N -1.764 117.955 119.914 -0.326 0.000 3.608 600 V HA 0.025 4.139 4.120 -0.011 0.000 0.269 600 V C 1.044 177.076 176.094 -0.103 0.000 1.245 600 V CA 0.584 62.714 62.300 -0.283 0.000 1.138 600 V CB -0.553 30.864 31.823 -0.677 0.000 0.841 600 V HN 0.430 nan 8.190 nan 0.000 0.451 601 Y N -2.046 118.199 120.300 -0.092 0.000 2.476 601 Y HA 0.793 5.336 4.550 -0.011 0.000 0.261 601 Y C 2.086 177.995 175.900 0.014 0.000 1.077 601 Y CA 0.293 58.395 58.100 0.003 0.000 1.240 601 Y CB -0.204 38.271 38.460 0.025 0.000 1.317 601 Y HN 0.070 nan 8.280 nan 0.000 0.540 602 A N 1.166 123.930 122.820 -0.094 0.000 1.841 602 A HA -0.141 4.173 4.320 -0.011 0.000 0.214 602 A C 0.953 178.556 177.584 0.032 0.000 1.195 602 A CA 1.452 53.480 52.037 -0.016 0.000 0.611 602 A CB -0.765 18.148 19.000 -0.145 0.000 0.835 602 A HN 0.535 nan 8.150 nan 0.000 0.443 603 D N -0.126 120.275 120.400 0.001 0.000 2.351 603 D HA 0.135 4.769 4.640 -0.011 0.000 0.251 603 D C -1.576 174.756 176.300 0.053 0.000 1.137 603 D CA -1.572 52.441 54.000 0.021 0.000 0.879 603 D CB 1.263 42.066 40.800 0.004 0.000 1.181 603 D HN 0.068 nan 8.370 nan 0.000 0.448 604 P HA -0.157 nan 4.420 nan 0.000 0.219 604 P C 1.552 178.896 177.300 0.074 0.000 1.146 604 P CA 0.842 63.985 63.100 0.072 0.000 0.808 604 P CB 0.244 31.977 31.700 0.056 0.000 0.779 605 M N -0.338 119.296 119.600 0.057 0.000 2.156 605 M HA -0.001 4.472 4.480 -0.011 0.000 0.264 605 M C 2.308 178.653 176.300 0.076 0.000 1.067 605 M CA 1.386 56.721 55.300 0.059 0.000 1.131 605 M CB -1.961 30.664 32.600 0.042 0.000 1.368 605 M HN -0.079 nan 8.290 nan 0.000 0.416 606 A N 0.176 123.036 122.820 0.067 0.000 1.902 606 A HA -0.150 4.163 4.320 -0.011 0.000 0.217 606 A C 2.210 179.883 177.584 0.148 0.000 1.181 606 A CA 1.296 53.381 52.037 0.079 0.000 0.623 606 A CB -0.913 18.101 19.000 0.024 0.000 0.818 606 A HN 0.401 nan 8.150 nan 0.000 0.443 607 L N -0.244 121.075 121.223 0.160 0.000 2.042 607 L HA -0.158 4.176 4.340 -0.011 0.000 0.210 607 L C 2.170 179.170 176.870 0.217 0.000 1.076 607 L CA 2.032 57.013 54.840 0.235 0.000 0.749 607 L CB -0.538 41.647 42.059 0.209 0.000 0.893 607 L HN 0.187 nan 8.230 nan 0.000 0.432 608 K N -0.103 120.388 120.400 0.152 0.000 2.044 608 K HA -0.186 4.127 4.320 -0.011 0.000 0.210 608 K C 1.888 178.572 176.600 0.141 0.000 1.049 608 K CA 1.756 58.118 56.287 0.126 0.000 0.927 608 K CB -0.741 31.815 32.500 0.092 0.000 0.713 608 K HN 0.431 nan 8.250 nan 0.000 0.443 609 D N 0.108 120.603 120.400 0.157 0.000 2.097 609 D HA -0.147 4.487 4.640 -0.011 0.000 0.195 609 D C 1.780 178.231 176.300 0.252 0.000 0.989 609 D CA 0.733 54.840 54.000 0.177 0.000 0.827 609 D CB -0.333 40.561 40.800 0.158 0.000 0.966 609 D HN 0.075 nan 8.370 nan 0.000 0.456 610 F N 2.030 122.047 119.950 0.112 0.000 2.216 610 F HA -0.107 4.414 4.527 -0.011 0.000 0.300 610 F C 2.011 177.900 175.800 0.148 0.000 1.085 610 F CA 1.171 59.249 58.000 0.130 0.000 1.326 610 F CB 0.014 39.079 39.000 0.109 0.000 1.027 610 F HN -0.179 nan 8.300 nan 0.000 0.497 611 K N 0.065 120.494 120.400 0.048 0.000 2.097 611 K HA -0.183 4.131 4.320 -0.011 0.000 0.206 611 K C 2.020 178.606 176.600 -0.023 0.000 1.049 611 K CA 1.625 57.889 56.287 -0.040 0.000 0.933 611 K CB -0.315 32.225 32.500 0.066 0.000 0.717 611 K HN 0.388 nan 8.250 nan 0.000 0.442 612 E N 0.157 120.389 120.200 0.053 0.000 2.058 612 E HA -0.210 4.134 4.350 -0.011 0.000 0.194 612 E C 1.896 178.520 176.600 0.040 0.000 0.997 612 E CA 1.185 57.623 56.400 0.063 0.000 0.801 612 E CB -0.193 29.571 29.700 0.105 0.000 0.746 612 E HN 0.233 nan 8.360 nan 0.000 0.450 613 F N 1.462 121.359 119.950 -0.088 0.000 2.075 613 F HA -0.191 4.330 4.527 -0.011 0.000 0.297 613 F C 2.329 177.965 175.800 -0.274 0.000 1.113 613 F CA 1.589 59.512 58.000 -0.128 0.000 1.218 613 F CB -0.306 38.670 39.000 -0.041 0.000 0.984 613 F HN -0.059 nan 8.300 nan 0.000 0.472 614 A N -0.609 122.009 122.820 -0.336 0.000 1.940 614 A HA -0.192 4.122 4.320 -0.011 0.000 0.219 614 A C 2.288 179.771 177.584 -0.169 0.000 1.176 614 A CA 2.055 53.803 52.037 -0.482 0.000 0.631 614 A CB -1.238 17.368 19.000 -0.657 0.000 0.814 614 A HN 0.445 nan 8.150 nan 0.000 0.446 615 S N -1.734 113.907 115.700 -0.097 0.000 2.447 615 S HA 0.236 4.699 4.470 -0.011 0.000 0.233 615 S C 1.528 176.082 174.600 -0.077 0.000 1.006 615 S CA 1.174 59.362 58.200 -0.020 0.000 0.957 615 S CB -0.234 62.974 63.200 0.014 0.000 0.773 615 S HN 1.748 nan 8.310 nan 0.000 0.507 616 G N 1.250 109.938 108.800 -0.186 0.000 2.131 616 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.223 616 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.223 616 G C 0.539 175.371 174.900 -0.114 0.000 0.990 616 G CA 0.046 45.025 45.100 -0.201 0.000 0.671 616 G HN 0.479 nan 8.290 nan 0.000 0.521 617 R N -0.463 119.994 120.500 -0.073 0.000 2.359 617 R HA 0.273 4.606 4.340 -0.011 0.000 0.231 617 R C 1.021 177.340 176.300 0.032 0.000 0.913 617 R CA 0.285 56.381 56.100 -0.008 0.000 1.075 617 R CB 0.424 30.732 30.300 0.013 0.000 1.087 617 R HN 0.316 nan 8.270 nan 0.000 0.515 618 K N 0.000 120.414 120.400 0.023 0.000 2.780 618 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 618 K CA 0.000 56.376 56.287 0.148 0.000 0.838 618 K CB 0.000 32.675 32.500 0.292 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543