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 2jlw_1_A DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSXTRVPN 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 3.950 3.960 -0.016 0.000 0.244 168 G C 0.000 175.017 174.900 0.195 0.000 0.946 168 G CA 0.000 45.166 45.100 0.110 0.000 0.502 169 S N -1.400 114.388 115.700 0.146 0.000 2.565 169 S HA 0.887 5.347 4.470 -0.016 0.000 0.269 169 S C 0.007 174.669 174.600 0.103 0.000 1.153 169 S CA 0.116 58.416 58.200 0.166 0.000 0.835 169 S CB 1.355 64.611 63.200 0.092 0.000 1.122 169 S HN 2.335 nan 8.310 nan 0.000 0.462 170 A N 1.958 124.839 122.820 0.101 0.000 2.259 170 A HA 0.610 4.920 4.320 -0.016 0.000 0.278 170 A C 1.438 179.048 177.584 0.043 0.000 1.107 170 A CA -0.784 51.291 52.037 0.064 0.000 0.828 170 A CB -0.160 18.878 19.000 0.063 0.000 1.111 170 A HN 0.960 nan 8.150 nan 0.000 0.498 171 M N 0.184 119.804 119.600 0.033 0.000 2.108 171 M HA -0.149 4.321 4.480 -0.016 0.000 0.261 171 M C 2.083 178.393 176.300 0.016 0.000 1.066 171 M CA 2.077 57.392 55.300 0.024 0.000 1.107 171 M CB -1.154 31.461 32.600 0.025 0.000 1.356 171 M HN 0.957 nan 8.290 nan 0.000 0.406 172 G N 0.907 109.718 108.800 0.018 0.000 2.575 172 G HA2 -0.158 3.792 3.960 -0.016 0.000 0.215 172 G HA3 -0.158 3.792 3.960 -0.016 0.000 0.215 172 G C 0.441 175.339 174.900 -0.003 0.000 1.262 172 G CA 0.325 45.431 45.100 0.010 0.000 0.807 172 G HN 0.630 nan 8.290 nan 0.000 0.567 173 E N 2.004 122.201 120.200 -0.006 0.000 2.408 173 E HA 0.290 4.630 4.350 -0.016 0.000 0.259 173 E C -2.473 174.082 176.600 -0.075 0.000 1.110 173 E CA -1.778 54.594 56.400 -0.046 0.000 0.929 173 E CB 0.537 30.207 29.700 -0.050 0.000 0.971 173 E HN 0.164 nan 8.360 nan 0.000 0.438 174 P HA 0.038 nan 4.420 nan 0.000 0.276 174 P C -0.588 176.591 177.300 -0.201 0.000 1.252 174 P CA -0.251 62.770 63.100 -0.131 0.000 0.802 174 P CB 0.570 32.195 31.700 -0.126 0.000 1.035 175 D N -0.063 120.275 120.400 -0.104 0.000 2.382 175 D HA 0.020 4.650 4.640 -0.016 0.000 0.245 175 D C 0.693 176.943 176.300 -0.083 0.000 1.120 175 D CA 0.070 54.047 54.000 -0.038 0.000 0.890 175 D CB 0.349 41.170 40.800 0.035 0.000 1.201 175 D HN 0.283 nan 8.370 nan 0.000 0.433 176 Y N 0.734 121.047 120.300 0.020 0.000 2.395 176 Y HA -0.032 4.508 4.550 -0.017 0.000 0.293 176 Y C 1.092 177.006 175.900 0.024 0.000 1.123 176 Y CA 0.260 58.372 58.100 0.019 0.000 1.227 176 Y CB 0.194 38.663 38.460 0.014 0.000 1.012 176 Y HN 0.329 nan 8.280 nan 0.000 0.552 177 E N 0.818 121.127 120.200 0.182 0.000 2.174 177 E HA 0.452 4.792 4.350 -0.016 0.000 0.282 177 E C -1.441 175.217 176.600 0.097 0.000 0.992 177 E CA -0.401 56.070 56.400 0.119 0.000 0.803 177 E CB 0.975 30.734 29.700 0.098 0.000 1.090 177 E HN -0.108 nan 8.360 nan 0.000 0.396 178 V N 4.211 124.189 119.914 0.106 0.000 2.588 178 V HA 0.233 4.343 4.120 -0.016 0.000 0.304 178 V C -0.476 175.710 176.094 0.154 0.000 1.042 178 V CA -1.134 61.248 62.300 0.137 0.000 0.877 178 V CB 1.921 33.870 31.823 0.211 0.000 0.996 178 V HN 0.733 nan 8.190 nan 0.000 0.425 179 D N 2.902 123.371 120.400 0.115 0.000 2.401 179 D HA 0.036 4.666 4.640 -0.016 0.000 0.254 179 D C 1.332 177.738 176.300 0.176 0.000 1.192 179 D CA 0.167 54.224 54.000 0.094 0.000 0.885 179 D CB 1.303 42.120 40.800 0.029 0.000 1.147 179 D HN 0.853 nan 8.370 nan 0.000 0.478 180 E N 2.497 122.806 120.200 0.182 0.000 2.274 180 E HA -0.197 4.143 4.350 -0.016 0.000 0.194 180 E C 1.275 178.002 176.600 0.212 0.000 0.996 180 E CA 0.516 57.078 56.400 0.269 0.000 0.840 180 E CB -0.018 29.767 29.700 0.142 0.000 0.772 180 E HN 0.503 nan 8.360 nan 0.000 0.491 181 D N 2.292 122.746 120.400 0.090 0.000 2.172 181 D HA -0.228 4.402 4.640 -0.016 0.000 0.196 181 D C 2.055 178.337 176.300 -0.030 0.000 0.999 181 D CA 2.015 56.032 54.000 0.027 0.000 0.856 181 D CB -0.141 40.659 40.800 0.001 0.000 0.934 181 D HN 0.601 nan 8.370 nan 0.000 0.453 182 I N -3.304 117.188 120.570 -0.129 0.000 3.291 182 I HA -0.036 4.124 4.170 -0.016 0.000 0.279 182 I C 1.117 176.967 176.117 -0.446 0.000 1.294 182 I CA 0.407 61.510 61.300 -0.329 0.000 1.428 182 I CB -0.534 37.183 38.000 -0.472 0.000 1.070 182 I HN -0.212 nan 8.210 nan 0.000 0.478 183 F N 1.449 121.384 119.950 -0.024 0.000 2.749 183 F HA 0.335 4.852 4.527 -0.017 0.000 0.300 183 F C 1.162 176.950 175.800 -0.021 0.000 1.103 183 F CA -0.425 57.563 58.000 -0.021 0.000 1.342 183 F CB -0.101 38.891 39.000 -0.014 0.000 1.098 183 F HN -0.164 nan 8.300 nan 0.000 0.586 184 R N 1.829 122.391 120.500 0.103 0.000 2.449 184 R HA 0.100 4.430 4.340 -0.016 0.000 0.296 184 R C 0.268 176.580 176.300 0.019 0.000 1.047 184 R CA -0.069 56.065 56.100 0.056 0.000 1.018 184 R CB 0.282 30.600 30.300 0.030 0.000 0.962 184 R HN 0.085 nan 8.270 nan 0.000 0.428 185 K N 2.979 123.393 120.400 0.024 0.000 2.518 185 K HA -0.138 4.172 4.320 -0.016 0.000 0.276 185 K C 0.304 176.895 176.600 -0.014 0.000 0.974 185 K CA 0.652 56.942 56.287 0.004 0.000 0.986 185 K CB 0.269 32.775 32.500 0.010 0.000 0.901 185 K HN 0.541 nan 8.250 nan 0.000 0.497 186 K N -0.600 119.782 120.400 -0.030 0.000 3.553 186 K HA -0.214 4.096 4.320 -0.016 0.000 0.303 186 K C -0.247 176.322 176.600 -0.052 0.000 1.327 186 K CA 0.928 57.193 56.287 -0.037 0.000 0.983 186 K CB -0.794 31.691 32.500 -0.024 0.000 1.275 186 K HN 0.539 nan 8.250 nan 0.000 0.453 187 R N 1.771 122.231 120.500 -0.066 0.000 2.343 187 R HA 0.445 4.775 4.340 -0.016 0.000 0.320 187 R C -1.186 175.028 176.300 -0.143 0.000 0.956 187 R CA -0.540 55.508 56.100 -0.088 0.000 0.836 187 R CB 0.935 31.191 30.300 -0.074 0.000 1.151 187 R HN 0.189 nan 8.270 nan 0.000 0.450 188 L N 4.741 125.864 121.223 -0.166 0.000 2.276 188 L HA 0.460 4.790 4.340 -0.016 0.000 0.286 188 L C -0.810 175.928 176.870 -0.220 0.000 1.024 188 L CA -0.375 54.302 54.840 -0.272 0.000 0.826 188 L CB 1.671 43.525 42.059 -0.342 0.000 1.211 188 L HN 0.768 nan 8.230 nan 0.000 0.422 189 T N 5.735 120.154 114.554 -0.224 0.000 2.780 189 T HA 0.431 4.771 4.350 -0.016 0.000 0.294 189 T C 0.032 174.662 174.700 -0.118 0.000 0.949 189 T CA -0.065 61.946 62.100 -0.148 0.000 1.074 189 T CB 0.819 69.598 68.868 -0.148 0.000 0.910 189 T HN 0.331 nan 8.240 nan 0.000 0.501 190 I N 3.724 124.270 120.570 -0.041 0.000 2.312 190 I HA 0.306 4.466 4.170 -0.016 0.000 0.290 190 I C 0.273 176.411 176.117 0.035 0.000 1.008 190 I CA -0.249 61.077 61.300 0.043 0.000 1.226 190 I CB 1.007 39.072 38.000 0.109 0.000 1.371 190 I HN 0.452 nan 8.210 nan 0.000 0.468 191 M N 5.804 125.430 119.600 0.043 0.000 2.289 191 M HA 0.175 4.645 4.480 -0.016 0.000 0.354 191 M C -0.604 175.715 176.300 0.031 0.000 1.210 191 M CA -0.439 54.873 55.300 0.019 0.000 1.174 191 M CB 0.291 32.889 32.600 -0.003 0.000 1.297 191 M HN 0.379 nan 8.290 nan 0.000 0.423 192 D N 4.340 124.759 120.400 0.032 0.000 2.441 192 D HA 0.424 5.054 4.640 -0.016 0.000 0.221 192 D C -1.586 174.722 176.300 0.013 0.000 1.156 192 D CA -0.134 53.884 54.000 0.031 0.000 0.896 192 D CB 0.443 41.267 40.800 0.040 0.000 1.028 192 D HN 0.291 nan 8.370 nan 0.000 0.509 193 L N 4.120 125.338 121.223 -0.008 0.000 2.401 193 L HA 0.295 4.625 4.340 -0.016 0.000 0.266 193 L C 0.186 177.018 176.870 -0.064 0.000 0.991 193 L CA -0.975 53.836 54.840 -0.048 0.000 0.818 193 L CB 1.847 43.846 42.059 -0.100 0.000 1.321 193 L HN 0.470 nan 8.230 nan 0.000 0.413 194 H N 1.241 120.306 119.070 -0.009 0.000 2.852 194 H HA 0.191 4.736 4.556 -0.017 0.000 0.362 194 H C -2.443 172.876 175.328 -0.016 0.000 1.122 194 H CA -1.734 54.303 56.048 -0.018 0.000 1.419 194 H CB 0.012 29.765 29.762 -0.014 0.000 1.401 194 H HN 0.298 nan 8.280 nan 0.000 0.609 195 P HA 0.021 nan 4.420 nan 0.000 0.262 195 P C 0.958 178.310 177.300 0.086 0.000 1.182 195 P CA 1.871 65.004 63.100 0.054 0.000 0.761 195 P CB 0.320 32.052 31.700 0.053 0.000 0.795 196 G N 2.798 111.597 108.800 -0.002 0.000 2.175 196 G HA2 -0.268 3.682 3.960 -0.016 0.000 0.244 196 G HA3 -0.268 3.682 3.960 -0.016 0.000 0.244 196 G C 0.876 175.735 174.900 -0.068 0.000 0.982 196 G CA 0.123 45.229 45.100 0.010 0.000 0.641 196 G HN 0.726 nan 8.290 nan 0.000 0.527 197 A N 0.380 123.052 122.820 -0.247 0.000 2.261 197 A HA 0.549 4.859 4.320 -0.016 0.000 0.208 197 A C 2.410 179.913 177.584 -0.135 0.000 1.223 197 A CA 1.679 53.537 52.037 -0.298 0.000 0.833 197 A CB -0.816 17.854 19.000 -0.549 0.000 0.830 197 A HN 2.456 nan 8.150 nan 0.000 0.483 198 G N 0.377 109.128 108.800 -0.082 0.000 2.147 198 G HA2 -0.376 3.574 3.960 -0.016 0.000 0.244 198 G HA3 -0.376 3.574 3.960 -0.016 0.000 0.244 198 G C 1.006 175.877 174.900 -0.049 0.000 1.005 198 G CA 0.891 45.962 45.100 -0.048 0.000 0.713 198 G HN 0.819 nan 8.290 nan 0.000 0.515 199 K N -0.538 119.825 120.400 -0.061 0.000 2.063 199 K HA -0.132 4.178 4.320 -0.016 0.000 0.208 199 K C 2.140 178.718 176.600 -0.037 0.000 1.048 199 K CA 2.134 58.391 56.287 -0.050 0.000 0.928 199 K CB -0.463 32.006 32.500 -0.052 0.000 0.713 199 K HN 0.324 nan 8.250 nan 0.000 0.442 200 T N 1.217 115.752 114.554 -0.032 0.000 2.814 200 T HA -0.064 4.277 4.350 -0.016 0.000 0.254 200 T C 1.710 176.398 174.700 -0.019 0.000 1.037 200 T CA 1.728 63.813 62.100 -0.026 0.000 1.143 200 T CB -0.042 68.811 68.868 -0.025 0.000 0.866 200 T HN 0.535 nan 8.240 nan 0.000 0.431 201 K N 0.757 121.146 120.400 -0.018 0.000 2.305 201 K HA 0.170 4.481 4.320 -0.016 0.000 0.199 201 K C 2.115 178.703 176.600 -0.019 0.000 1.047 201 K CA 0.858 57.137 56.287 -0.013 0.000 0.976 201 K CB 0.157 32.652 32.500 -0.007 0.000 0.765 201 K HN 0.117 nan 8.250 nan 0.000 0.474 202 R N 0.041 120.526 120.500 -0.025 0.000 2.125 202 R HA 0.345 4.675 4.340 -0.016 0.000 0.195 202 R C 2.222 178.502 176.300 -0.032 0.000 1.138 202 R CA 0.479 56.560 56.100 -0.031 0.000 1.123 202 R CB -0.118 30.165 30.300 -0.028 0.000 1.049 202 R HN 0.062 nan 8.270 nan 0.000 0.503 203 I N 1.247 121.799 120.570 -0.030 0.000 2.286 203 I HA -0.223 3.937 4.170 -0.016 0.000 0.245 203 I C 2.290 178.394 176.117 -0.022 0.000 1.104 203 I CA 0.746 62.030 61.300 -0.026 0.000 1.397 203 I CB -0.154 37.827 38.000 -0.032 0.000 1.072 203 I HN 0.106 nan 8.210 nan 0.000 0.417 204 L N 2.519 123.728 121.223 -0.023 0.000 1.989 204 L HA -0.098 4.232 4.340 -0.016 0.000 0.211 204 L C -0.463 176.401 176.870 -0.010 0.000 1.071 204 L CA 2.379 57.207 54.840 -0.020 0.000 0.749 204 L CB -1.770 40.275 42.059 -0.023 0.000 0.890 204 L HN 0.075 nan 8.230 nan 0.000 0.431 205 P HA -0.138 nan 4.420 nan 0.000 0.216 205 P C 1.771 179.064 177.300 -0.011 0.000 1.150 205 P CA 1.695 64.787 63.100 -0.013 0.000 0.837 205 P CB -0.078 31.607 31.700 -0.025 0.000 0.786 206 S N -0.064 115.628 115.700 -0.013 0.000 2.359 206 S HA -0.126 4.334 4.470 -0.016 0.000 0.224 206 S C 2.027 176.670 174.600 0.072 0.000 1.035 206 S CA 1.163 59.367 58.200 0.006 0.000 1.018 206 S CB -1.026 62.176 63.200 0.004 0.000 0.876 206 S HN 0.118 nan 8.310 nan 0.000 0.448 207 I N 1.042 121.663 120.570 0.084 0.000 2.127 207 I HA -0.177 3.983 4.170 -0.016 0.000 0.241 207 I C 2.209 178.433 176.117 0.178 0.000 1.075 207 I CA 0.987 62.391 61.300 0.173 0.000 1.334 207 I CB -0.558 37.474 38.000 0.052 0.000 1.040 207 I HN 0.142 nan 8.210 nan 0.000 0.405 208 V N 0.611 120.571 119.914 0.077 0.000 2.295 208 V HA -0.293 3.817 4.120 -0.016 0.000 0.246 208 V C 2.582 178.695 176.094 0.032 0.000 1.049 208 V CA 1.886 64.213 62.300 0.045 0.000 1.024 208 V CB -0.784 31.043 31.823 0.007 0.000 0.648 208 V HN 0.342 nan 8.190 nan 0.000 0.447 209 R N -0.104 120.408 120.500 0.020 0.000 2.096 209 R HA -0.252 4.078 4.340 -0.016 0.000 0.240 209 R C 2.392 178.681 176.300 -0.017 0.000 1.139 209 R CA 2.104 58.204 56.100 0.000 0.000 0.952 209 R CB -0.330 29.964 30.300 -0.009 0.000 0.854 209 R HN 0.488 nan 8.270 nan 0.000 0.436 210 E N 0.170 120.366 120.200 -0.006 0.000 2.208 210 E HA -0.036 4.305 4.350 -0.016 0.000 0.193 210 E C 1.639 178.075 176.600 -0.274 0.000 0.988 210 E CA 1.090 57.412 56.400 -0.131 0.000 0.828 210 E CB -0.019 29.626 29.700 -0.092 0.000 0.763 210 E HN 0.357 nan 8.360 nan 0.000 0.478 211 A N 0.467 123.246 122.820 -0.068 0.000 1.877 211 A HA -0.157 4.154 4.320 -0.016 0.000 0.216 211 A C 2.209 179.754 177.584 -0.064 0.000 1.186 211 A CA 1.513 53.532 52.037 -0.030 0.000 0.620 211 A CB -0.781 18.280 19.000 0.101 0.000 0.822 211 A HN 0.332 nan 8.150 nan 0.000 0.443 212 L N -0.611 120.588 121.223 -0.039 0.000 2.017 212 L HA -0.210 4.120 4.340 -0.016 0.000 0.208 212 L C 2.609 179.448 176.870 -0.050 0.000 1.073 212 L CA 1.804 56.626 54.840 -0.031 0.000 0.745 212 L CB -0.462 41.588 42.059 -0.015 0.000 0.894 212 L HN 0.327 nan 8.230 nan 0.000 0.432 213 K N -0.098 120.259 120.400 -0.072 0.000 2.097 213 K HA -0.159 4.152 4.320 -0.016 0.000 0.206 213 K C 2.211 178.752 176.600 -0.100 0.000 1.049 213 K CA 1.237 57.478 56.287 -0.076 0.000 0.933 213 K CB -0.168 32.285 32.500 -0.079 0.000 0.717 213 K HN 0.275 nan 8.250 nan 0.000 0.442 214 R N 0.355 120.760 120.500 -0.157 0.000 2.235 214 R HA 0.027 4.357 4.340 -0.016 0.000 0.213 214 R C 0.400 176.647 176.300 -0.088 0.000 1.059 214 R CA 0.254 56.257 56.100 -0.163 0.000 0.997 214 R CB -0.041 30.079 30.300 -0.299 0.000 0.884 214 R HN 0.130 nan 8.270 nan 0.000 0.462 215 R N 0.281 120.744 120.500 -0.063 0.000 3.407 215 R HA -0.124 4.206 4.340 -0.016 0.000 0.277 215 R C -1.312 174.983 176.300 -0.008 0.000 1.119 215 R CA 0.078 56.162 56.100 -0.027 0.000 0.750 215 R CB -1.669 28.616 30.300 -0.024 0.000 1.258 215 R HN 0.102 nan 8.270 nan 0.000 0.432 216 L N 0.832 122.057 121.223 0.003 0.000 2.307 216 L HA 0.455 4.785 4.340 -0.016 0.000 0.282 216 L C 0.733 177.645 176.870 0.070 0.000 1.051 216 L CA -1.015 53.849 54.840 0.041 0.000 0.804 216 L CB 1.292 43.392 42.059 0.068 0.000 1.197 216 L HN 0.011 nan 8.230 nan 0.000 0.431 217 R N 1.709 122.262 120.500 0.088 0.000 2.343 217 R HA 0.232 4.562 4.340 -0.016 0.000 0.326 217 R C -0.921 175.551 176.300 0.288 0.000 1.055 217 R CA 0.245 56.428 56.100 0.138 0.000 0.961 217 R CB 0.069 30.400 30.300 0.052 0.000 0.978 217 R HN 0.557 nan 8.270 nan 0.000 0.443 218 T N 5.290 120.005 114.554 0.270 0.000 2.841 218 T HA 0.445 4.785 4.350 -0.016 0.000 0.283 218 T C -1.252 173.391 174.700 -0.094 0.000 1.000 218 T CA -0.618 61.550 62.100 0.113 0.000 0.977 218 T CB 1.321 70.215 68.868 0.043 0.000 0.979 218 T HN 0.361 nan 8.240 nan 0.000 0.446 219 L N 4.309 125.273 121.223 -0.432 0.000 2.325 219 L HA 0.665 4.995 4.340 -0.016 0.000 0.281 219 L C -1.291 175.317 176.870 -0.436 0.000 1.004 219 L CA -0.548 53.845 54.840 -0.744 0.000 0.823 219 L CB 0.740 41.945 42.059 -1.422 0.000 1.236 219 L HN 0.634 nan 8.230 nan 0.000 0.415 220 I N 6.169 126.538 120.570 -0.336 0.000 2.354 220 I HA 0.381 4.541 4.170 -0.016 0.000 0.292 220 I C -0.795 175.193 176.117 -0.215 0.000 0.989 220 I CA -0.494 60.666 61.300 -0.234 0.000 1.188 220 I CB 1.409 39.302 38.000 -0.179 0.000 1.342 220 I HN 0.448 nan 8.210 nan 0.000 0.457 221 L N 6.334 127.465 121.223 -0.153 0.000 2.333 221 L HA 0.758 5.088 4.340 -0.016 0.000 0.280 221 L C -0.139 176.744 176.870 0.022 0.000 1.004 221 L CA -0.537 54.283 54.840 -0.034 0.000 0.820 221 L CB 1.796 43.846 42.059 -0.015 0.000 1.247 221 L HN 0.648 nan 8.230 nan 0.000 0.416 222 A N 4.803 127.542 122.820 -0.135 0.000 2.331 222 A HA 0.726 5.036 4.320 -0.016 0.000 0.320 222 A C -2.010 175.116 177.584 -0.763 0.000 1.138 222 A CA -1.501 50.318 52.037 -0.362 0.000 0.790 222 A CB 1.262 20.119 19.000 -0.239 0.000 1.206 222 A HN 0.526 nan 8.150 nan 0.000 0.470 223 P HA -0.058 nan 4.420 nan 0.000 0.217 223 P C 0.677 177.524 177.300 -0.755 0.000 1.150 223 P CA 1.928 64.241 63.100 -1.311 0.000 0.832 223 P CB 0.013 30.719 31.700 -1.656 0.000 0.787 224 T N -5.080 109.124 114.554 -0.584 0.000 2.883 224 T HA 0.445 4.785 4.350 -0.016 0.000 0.296 224 T C 0.971 175.423 174.700 -0.413 0.000 1.117 224 T CA -0.927 60.913 62.100 -0.433 0.000 1.006 224 T CB 2.030 70.660 68.868 -0.397 0.000 1.191 224 T HN -0.204 nan 8.240 nan 0.000 0.508 225 R N 0.093 120.288 120.500 -0.508 0.000 2.120 225 R HA -0.021 4.309 4.340 -0.016 0.000 0.234 225 R C 2.210 178.167 176.300 -0.572 0.000 1.123 225 R CA 1.181 56.905 56.100 -0.626 0.000 0.975 225 R CB -0.823 28.831 30.300 -1.078 0.000 0.866 225 R HN 0.518 nan 8.270 nan 0.000 0.446 226 V N 0.358 119.917 119.914 -0.592 0.000 2.287 226 V HA -0.246 3.864 4.120 -0.016 0.000 0.248 226 V C 2.275 178.229 176.094 -0.235 0.000 1.053 226 V CA 1.808 63.847 62.300 -0.434 0.000 1.027 226 V CB -0.315 31.303 31.823 -0.340 0.000 0.646 226 V HN 0.135 nan 8.190 nan 0.000 0.447 227 V N 0.151 119.924 119.914 -0.234 0.000 2.358 227 V HA -0.227 3.883 4.120 -0.016 0.000 0.246 227 V C 2.718 178.740 176.094 -0.119 0.000 1.047 227 V CA 1.800 63.998 62.300 -0.171 0.000 1.035 227 V CB -1.251 30.431 31.823 -0.235 0.000 0.658 227 V HN 0.555 nan 8.190 nan 0.000 0.452 228 A N 0.352 123.084 122.820 -0.147 0.000 1.903 228 A HA -0.270 4.040 4.320 -0.016 0.000 0.219 228 A C 2.429 180.025 177.584 0.021 0.000 1.191 228 A CA 2.706 54.709 52.037 -0.058 0.000 0.638 228 A CB -0.934 18.018 19.000 -0.081 0.000 0.823 228 A HN 0.613 nan 8.150 nan 0.000 0.451 229 A N -0.948 121.883 122.820 0.017 0.000 1.898 229 A HA -0.111 4.199 4.320 -0.016 0.000 0.216 229 A C 1.917 179.560 177.584 0.098 0.000 1.181 229 A CA 1.621 53.717 52.037 0.097 0.000 0.620 229 A CB -0.415 18.719 19.000 0.223 0.000 0.819 229 A HN 0.465 nan 8.150 nan 0.000 0.442 230 E N -0.311 119.936 120.200 0.078 0.000 2.153 230 E HA -0.160 4.180 4.350 -0.016 0.000 0.194 230 E C 1.990 178.614 176.600 0.040 0.000 0.988 230 E CA 1.081 57.516 56.400 0.059 0.000 0.811 230 E CB -0.411 29.305 29.700 0.028 0.000 0.746 230 E HN 0.723 nan 8.360 nan 0.000 0.466 231 M N 0.365 119.989 119.600 0.041 0.000 2.099 231 M HA -0.139 4.331 4.480 -0.016 0.000 0.262 231 M C 2.296 178.663 176.300 0.111 0.000 1.067 231 M CA 1.206 56.542 55.300 0.060 0.000 1.124 231 M CB -0.168 32.467 32.600 0.057 0.000 1.353 231 M HN -0.043 nan 8.290 nan 0.000 0.410 232 E N 0.937 121.215 120.200 0.130 0.000 2.118 232 E HA -0.227 4.114 4.350 -0.016 0.000 0.195 232 E C 1.602 178.230 176.600 0.047 0.000 0.992 232 E CA 1.533 57.987 56.400 0.089 0.000 0.804 232 E CB -0.048 29.578 29.700 -0.124 0.000 0.741 232 E HN 0.568 nan 8.360 nan 0.000 0.458 233 E N -0.214 120.008 120.200 0.036 0.000 2.077 233 E HA -0.147 4.193 4.350 -0.016 0.000 0.193 233 E C 1.908 178.525 176.600 0.029 0.000 0.989 233 E CA 1.039 57.454 56.400 0.025 0.000 0.800 233 E CB -0.097 29.617 29.700 0.024 0.000 0.746 233 E HN 0.280 nan 8.360 nan 0.000 0.452 234 A N 0.324 123.165 122.820 0.035 0.000 2.119 234 A HA -0.001 4.309 4.320 -0.016 0.000 0.216 234 A C 1.815 179.419 177.584 0.033 0.000 1.152 234 A CA 0.657 52.709 52.037 0.025 0.000 0.708 234 A CB -0.003 19.007 19.000 0.015 0.000 0.805 234 A HN 0.120 nan 8.150 nan 0.000 0.460 235 L N -1.381 119.882 121.223 0.066 0.000 2.766 235 L HA 0.242 4.572 4.340 -0.016 0.000 0.242 235 L C 0.976 177.905 176.870 0.099 0.000 1.136 235 L CA -0.429 54.461 54.840 0.083 0.000 0.933 235 L CB 0.065 42.194 42.059 0.116 0.000 1.241 235 L HN 0.209 nan 8.230 nan 0.000 0.522 236 R N 1.060 121.606 120.500 0.076 0.000 2.523 236 R HA 0.142 4.472 4.340 -0.016 0.000 0.281 236 R C 1.225 177.559 176.300 0.056 0.000 0.969 236 R CA 1.393 57.530 56.100 0.062 0.000 1.093 236 R CB 0.149 30.466 30.300 0.028 0.000 0.917 236 R HN 0.332 nan 8.270 nan 0.000 0.408 237 G N 3.091 111.930 108.800 0.065 0.000 2.195 237 G HA2 -0.267 3.683 3.960 -0.016 0.000 0.246 237 G HA3 -0.267 3.683 3.960 -0.016 0.000 0.246 237 G C -0.019 174.915 174.900 0.056 0.000 0.984 237 G CA -0.068 45.063 45.100 0.052 0.000 0.633 237 G HN 0.484 nan 8.290 nan 0.000 0.525 238 L N 2.185 123.449 121.223 0.070 0.000 2.350 238 L HA 0.432 4.762 4.340 -0.016 0.000 0.275 238 L C -1.402 175.509 176.870 0.069 0.000 1.099 238 L CA -2.021 52.852 54.840 0.055 0.000 0.808 238 L CB 0.989 43.073 42.059 0.041 0.000 1.149 238 L HN -0.071 nan 8.230 nan 0.000 0.442 239 P HA 0.139 nan 4.420 nan 0.000 0.252 239 P C -0.668 176.650 177.300 0.029 0.000 1.694 239 P CA 0.473 63.604 63.100 0.052 0.000 1.163 239 P CB -0.393 31.330 31.700 0.039 0.000 1.934 240 I N 2.178 122.767 120.570 0.031 0.000 2.404 240 I HA 0.353 4.514 4.170 -0.016 0.000 0.293 240 I C 0.731 176.785 176.117 -0.104 0.000 0.992 240 I CA -1.305 59.928 61.300 -0.113 0.000 1.149 240 I CB 2.119 39.936 38.000 -0.306 0.000 1.315 240 I HN -0.032 nan 8.210 nan 0.000 0.446 241 R N 5.820 126.231 120.500 -0.148 0.000 2.210 241 R HA 0.255 4.586 4.340 -0.016 0.000 0.338 241 R C -1.700 174.469 176.300 -0.218 0.000 1.062 241 R CA -0.143 55.891 56.100 -0.110 0.000 0.902 241 R CB -0.106 30.146 30.300 -0.080 0.000 1.050 241 R HN 0.304 nan 8.270 nan 0.000 0.461 242 Y N 3.190 123.444 120.300 -0.076 0.000 2.383 242 Y HA 0.220 4.761 4.550 -0.016 0.000 0.344 242 Y C 0.308 176.155 175.900 -0.088 0.000 0.986 242 Y CA -0.103 57.959 58.100 -0.063 0.000 1.175 242 Y CB 1.610 40.051 38.460 -0.030 0.000 1.152 242 Y HN 0.468 nan 8.280 nan 0.000 0.511 243 Q N 2.681 122.503 119.800 0.036 0.000 2.769 243 Q HA 0.273 4.603 4.340 -0.016 0.000 0.375 243 Q C -0.496 175.518 176.000 0.024 0.000 0.996 243 Q CA -0.343 55.466 55.803 0.009 0.000 1.042 243 Q CB 1.180 29.912 28.738 -0.010 0.000 1.329 243 Q HN 0.624 nan 8.270 nan 0.000 0.427 244 T N -1.056 113.527 114.554 0.048 0.000 3.097 244 T HA 0.288 4.628 4.350 -0.016 0.000 0.332 244 T C -2.380 172.339 174.700 0.031 0.000 1.269 244 T CA -1.615 60.499 62.100 0.024 0.000 1.076 244 T CB 1.334 70.208 68.868 0.010 0.000 1.209 244 T HN -0.070 nan 8.240 nan 0.000 0.474 245 P HA 0.054 nan 4.420 nan 0.000 0.223 245 P C 1.282 178.625 177.300 0.072 0.000 1.144 245 P CA 0.911 64.034 63.100 0.039 0.000 0.783 245 P CB 0.082 31.801 31.700 0.033 0.000 0.771 246 A N -0.890 121.964 122.820 0.057 0.000 1.902 246 A HA -0.044 4.266 4.320 -0.016 0.000 0.217 246 A C 1.077 178.721 177.584 0.101 0.000 1.181 246 A CA 1.275 53.399 52.037 0.146 0.000 0.623 246 A CB -0.721 18.292 19.000 0.022 0.000 0.818 246 A HN 0.110 nan 8.150 nan 0.000 0.443 247 V N 0.342 120.267 119.914 0.019 0.000 2.409 247 V HA 0.398 4.508 4.120 -0.016 0.000 0.291 247 V C -0.688 175.366 176.094 -0.067 0.000 1.020 247 V CA -0.667 61.572 62.300 -0.102 0.000 0.848 247 V CB 1.479 33.081 31.823 -0.369 0.000 0.990 247 V HN 0.336 nan 8.190 nan 0.000 0.430 248 K N 3.181 123.547 120.400 -0.057 0.000 2.235 248 K HA 0.770 5.080 4.320 -0.016 0.000 0.266 248 K C -0.394 176.189 176.600 -0.027 0.000 0.980 248 K CA -0.068 56.215 56.287 -0.006 0.000 0.849 248 K CB 1.671 34.186 32.500 0.025 0.000 1.098 248 K HN 0.922 nan 8.250 nan 0.000 0.445 249 S N 1.079 116.803 115.700 0.040 0.000 2.579 249 S HA 0.419 4.879 4.470 -0.016 0.000 0.272 249 S C -1.295 173.412 174.600 0.179 0.000 1.141 249 S CA -1.312 56.927 58.200 0.064 0.000 0.843 249 S CB 1.101 64.301 63.200 -0.001 0.000 1.122 249 S HN 0.446 nan 8.310 nan 0.000 0.468 250 D N 1.654 122.124 120.400 0.117 0.000 2.425 250 D HA 0.443 5.073 4.640 -0.016 0.000 0.247 250 D C -0.126 176.268 176.300 0.158 0.000 1.147 250 D CA 0.774 54.824 54.000 0.082 0.000 0.879 250 D CB 0.091 40.908 40.800 0.029 0.000 1.179 250 D HN 0.767 nan 8.370 nan 0.000 0.456 251 H N -2.629 116.475 119.070 0.057 0.000 2.877 251 H HA 0.527 5.073 4.556 -0.017 0.000 0.347 251 H C -1.105 174.249 175.328 0.043 0.000 1.042 251 H CA -1.176 54.908 56.048 0.060 0.000 1.276 251 H CB 0.752 30.559 29.762 0.075 0.000 1.681 251 H HN 0.142 nan 8.280 nan 0.000 0.521 252 T N 0.949 115.542 114.554 0.064 0.000 2.762 252 T HA 0.283 4.623 4.350 -0.016 0.000 0.303 252 T C 1.522 176.282 174.700 0.101 0.000 0.977 252 T CA -0.336 61.783 62.100 0.033 0.000 0.961 252 T CB 0.872 69.754 68.868 0.023 0.000 0.944 252 T HN 0.983 nan 8.240 nan 0.000 0.481 253 G N 2.710 111.586 108.800 0.127 0.000 2.689 253 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.216 253 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.216 253 G C 1.271 176.223 174.900 0.087 0.000 1.119 253 G CA 0.146 45.335 45.100 0.149 0.000 0.732 253 G HN 0.654 nan 8.290 nan 0.000 0.576 254 R N -0.133 120.407 120.500 0.067 0.000 2.356 254 R HA 0.242 4.572 4.340 -0.016 0.000 0.234 254 R C 0.428 176.754 176.300 0.043 0.000 0.929 254 R CA -0.231 55.895 56.100 0.045 0.000 1.084 254 R CB 0.186 30.506 30.300 0.033 0.000 1.105 254 R HN 0.330 nan 8.270 nan 0.000 0.515 255 E N 0.078 120.311 120.200 0.056 0.000 2.438 255 E HA -0.045 4.295 4.350 -0.016 0.000 0.261 255 E C 0.887 177.509 176.600 0.037 0.000 1.103 255 E CA 0.435 56.862 56.400 0.045 0.000 0.959 255 E CB 0.459 30.186 29.700 0.044 0.000 0.958 255 E HN 0.300 nan 8.360 nan 0.000 0.447 256 I N -2.092 118.498 120.570 0.033 0.000 4.154 256 I HA 0.277 4.437 4.170 -0.016 0.000 0.334 256 I C -0.464 175.692 176.117 0.064 0.000 1.371 256 I CA -0.341 60.986 61.300 0.044 0.000 1.110 256 I CB 0.759 38.778 38.000 0.032 0.000 1.085 256 I HN 0.018 nan 8.210 nan 0.000 0.398 257 V N 2.557 122.489 119.914 0.031 0.000 2.444 257 V HA 0.467 4.577 4.120 -0.016 0.000 0.294 257 V C -1.061 175.003 176.094 -0.051 0.000 1.022 257 V CA -0.366 61.931 62.300 -0.005 0.000 0.850 257 V CB 1.551 33.346 31.823 -0.047 0.000 0.992 257 V HN 0.133 nan 8.190 nan 0.000 0.426 258 D N 3.814 124.184 120.400 -0.051 0.000 2.198 258 D HA 0.675 5.305 4.640 -0.016 0.000 0.247 258 D C -0.681 175.483 176.300 -0.226 0.000 1.010 258 D CA -0.228 53.708 54.000 -0.108 0.000 0.880 258 D CB 2.767 43.577 40.800 0.017 0.000 1.209 258 D HN 0.400 nan 8.370 nan 0.000 0.451 259 L N 2.488 123.552 121.223 -0.265 0.000 2.409 259 L HA 0.593 4.923 4.340 -0.016 0.000 0.272 259 L C -0.949 175.834 176.870 -0.145 0.000 0.980 259 L CA -0.374 54.310 54.840 -0.259 0.000 0.826 259 L CB 1.011 42.827 42.059 -0.406 0.000 1.268 259 L HN 0.507 nan 8.230 nan 0.000 0.407 260 M N 2.811 122.344 119.600 -0.112 0.000 2.924 260 M HA 0.515 4.986 4.480 -0.016 0.000 0.271 260 M C -1.573 174.698 176.300 -0.048 0.000 1.280 260 M CA -0.752 54.518 55.300 -0.050 0.000 0.813 260 M CB 1.775 34.370 32.600 -0.008 0.000 1.658 260 M HN 0.427 nan 8.290 nan 0.000 0.467 261 C N 1.001 120.282 119.300 -0.031 0.000 2.459 261 C HA 0.348 4.798 4.460 -0.016 0.000 0.374 261 C C 1.727 176.767 174.990 0.083 0.000 1.241 261 C CA -0.047 58.938 59.018 -0.054 0.000 2.352 261 C CB -0.081 27.605 27.740 -0.090 0.000 2.490 261 C HN 0.949 nan 8.230 nan 0.000 0.583 262 H N 1.140 120.201 119.070 -0.015 0.000 2.353 262 H HA -0.211 4.336 4.556 -0.016 0.000 0.298 262 H C 2.089 177.459 175.328 0.070 0.000 1.103 262 H CA 1.496 57.570 56.048 0.043 0.000 1.293 262 H CB 0.111 29.921 29.762 0.080 0.000 1.372 262 H HN 0.804 nan 8.280 nan 0.000 0.501 263 A N 0.370 123.291 122.820 0.169 0.000 2.014 263 A HA -0.118 4.192 4.320 -0.016 0.000 0.218 263 A C 2.369 179.974 177.584 0.035 0.000 1.163 263 A CA 1.568 53.646 52.037 0.068 0.000 0.652 263 A CB -0.534 18.485 19.000 0.031 0.000 0.808 263 A HN 0.330 nan 8.150 nan 0.000 0.449 264 T N -0.682 113.907 114.554 0.057 0.000 2.737 264 T HA -0.104 4.237 4.350 -0.016 0.000 0.265 264 T C 1.620 176.363 174.700 0.072 0.000 1.038 264 T CA 1.491 63.616 62.100 0.042 0.000 1.144 264 T CB -0.385 68.507 68.868 0.039 0.000 0.866 264 T HN 0.466 nan 8.240 nan 0.000 0.434 265 F N 2.201 122.127 119.950 -0.040 0.000 2.134 265 F HA -0.144 4.373 4.527 -0.016 0.000 0.299 265 F C 2.438 178.180 175.800 -0.097 0.000 1.097 265 F CA 1.309 59.271 58.000 -0.063 0.000 1.264 265 F CB -1.000 37.957 39.000 -0.071 0.000 1.001 265 F HN 0.059 nan 8.300 nan 0.000 0.479 266 T N -0.518 113.926 114.554 -0.183 0.000 2.708 266 T HA -0.207 4.133 4.350 -0.016 0.000 0.266 266 T C 2.053 176.597 174.700 -0.259 0.000 1.037 266 T CA 2.439 64.368 62.100 -0.284 0.000 1.146 266 T CB -0.822 67.974 68.868 -0.120 0.000 0.865 266 T HN 0.540 nan 8.240 nan 0.000 0.435 267 T N 1.165 115.619 114.554 -0.166 0.000 2.833 267 T HA -0.068 4.272 4.350 -0.016 0.000 0.269 267 T C 2.036 176.642 174.700 -0.156 0.000 1.054 267 T CA 0.586 62.596 62.100 -0.150 0.000 1.135 267 T CB -0.236 68.563 68.868 -0.115 0.000 0.869 267 T HN 0.179 nan 8.240 nan 0.000 0.466 268 R N 1.045 121.445 120.500 -0.166 0.000 2.080 268 R HA 0.044 4.374 4.340 -0.016 0.000 0.236 268 R C 2.593 178.759 176.300 -0.224 0.000 1.137 268 R CA 1.337 57.343 56.100 -0.157 0.000 0.943 268 R CB -1.125 29.105 30.300 -0.116 0.000 0.846 268 R HN 0.448 nan 8.270 nan 0.000 0.431 269 L N 0.695 121.677 121.223 -0.403 0.000 2.129 269 L HA -0.204 4.126 4.340 -0.016 0.000 0.212 269 L C 2.333 179.087 176.870 -0.194 0.000 1.087 269 L CA 1.203 55.797 54.840 -0.410 0.000 0.757 269 L CB -0.350 41.316 42.059 -0.656 0.000 0.896 269 L HN 0.172 nan 8.230 nan 0.000 0.434 270 L N -1.823 119.307 121.223 -0.155 0.000 2.418 270 L HA 0.028 4.358 4.340 -0.016 0.000 0.218 270 L C 1.099 177.941 176.870 -0.048 0.000 1.125 270 L CA 0.015 54.816 54.840 -0.064 0.000 0.835 270 L CB 0.024 42.038 42.059 -0.075 0.000 0.953 270 L HN 0.085 nan 8.230 nan 0.000 0.454 274 R N 1.900 122.395 120.500 -0.007 0.000 2.445 274 R HA 0.954 5.284 4.340 -0.016 0.000 0.308 274 R C -0.284 176.019 176.300 0.005 0.000 0.961 274 R CA -0.621 55.479 56.100 -0.000 0.000 0.862 274 R CB 0.807 31.108 30.300 0.002 0.000 1.144 274 R HN 0.972 nan 8.270 nan 0.000 0.447 275 V N 3.957 123.882 119.914 0.018 0.000 2.539 275 V HA 0.451 4.561 4.120 -0.016 0.000 0.292 275 V C -1.884 174.199 176.094 -0.018 0.000 1.045 275 V CA -1.847 60.483 62.300 0.050 0.000 0.945 275 V CB 1.571 33.458 31.823 0.106 0.000 0.993 275 V HN 0.903 nan 8.190 nan 0.000 0.464 276 P HA 0.018 nan 4.420 nan 0.000 0.264 276 P C -0.337 176.681 177.300 -0.469 0.000 1.183 276 P CA 0.046 62.894 63.100 -0.420 0.000 0.763 276 P CB 0.138 31.358 31.700 -0.800 0.000 0.807 277 N N 2.318 120.861 118.700 -0.262 0.000 2.549 277 N HA 0.044 4.774 4.740 -0.016 0.000 0.267 277 N C -0.934 174.509 175.510 -0.111 0.000 1.182 277 N CA -0.050 52.937 53.050 -0.105 0.000 1.019 277 N CB -0.771 37.696 38.487 -0.032 0.000 1.380 277 N HN 0.279 nan 8.380 nan 0.000 0.505 278 Y N 1.258 121.617 120.300 0.100 0.000 2.465 278 Y HA 0.038 4.578 4.550 -0.016 0.000 0.331 278 Y C 1.506 177.432 175.900 0.043 0.000 1.102 278 Y CA -0.174 57.962 58.100 0.060 0.000 1.358 278 Y CB 0.566 39.053 38.460 0.044 0.000 1.213 278 Y HN 0.503 nan 8.280 nan 0.000 0.525 279 N N 1.882 120.688 118.700 0.177 0.000 2.354 279 N HA -0.009 4.721 4.740 -0.016 0.000 0.179 279 N C -0.754 174.823 175.510 0.111 0.000 1.021 279 N CA 0.508 53.627 53.050 0.116 0.000 0.887 279 N CB 0.256 38.798 38.487 0.092 0.000 0.974 279 N HN 0.371 nan 8.380 nan 0.000 0.437 280 L N 0.660 121.960 121.223 0.128 0.000 2.438 280 L HA 0.534 4.864 4.340 -0.016 0.000 0.270 280 L C -1.790 175.076 176.870 -0.006 0.000 0.972 280 L CA -0.521 54.361 54.840 0.070 0.000 0.831 280 L CB 1.534 43.664 42.059 0.118 0.000 1.273 280 L HN -0.078 nan 8.230 nan 0.000 0.405 281 I N 5.583 126.116 120.570 -0.061 0.000 2.447 281 I HA 0.460 4.620 4.170 -0.016 0.000 0.287 281 I C -0.958 175.094 176.117 -0.109 0.000 1.023 281 I CA -0.882 60.330 61.300 -0.147 0.000 1.083 281 I CB 2.127 40.045 38.000 -0.136 0.000 1.245 281 I HN 0.223 nan 8.210 nan 0.000 0.434 282 V N 7.000 126.833 119.914 -0.136 0.000 2.313 282 V HA 0.359 4.469 4.120 -0.016 0.000 0.278 282 V C -0.001 176.043 176.094 -0.083 0.000 1.017 282 V CA -0.430 61.821 62.300 -0.082 0.000 0.823 282 V CB 1.484 33.256 31.823 -0.085 0.000 1.010 282 V HN 0.709 nan 8.190 nan 0.000 0.443 283 M N 4.483 124.070 119.600 -0.021 0.000 2.055 283 M HA 0.447 4.917 4.480 -0.016 0.000 0.347 283 M C -0.583 175.677 176.300 -0.067 0.000 1.123 283 M CA -0.470 54.761 55.300 -0.115 0.000 1.035 283 M CB 0.826 33.201 32.600 -0.375 0.000 1.484 283 M HN 0.694 nan 8.290 nan 0.000 0.428 284 D N 3.824 124.221 120.400 -0.004 0.000 2.313 284 D HA 0.103 4.733 4.640 -0.016 0.000 0.247 284 D C -0.336 175.953 176.300 -0.017 0.000 1.094 284 D CA 0.802 54.790 54.000 -0.020 0.000 0.925 284 D CB 0.838 41.607 40.800 -0.051 0.000 1.188 284 D HN 0.649 nan 8.370 nan 0.000 0.430 285 E N 1.248 121.423 120.200 -0.042 0.000 2.230 285 E HA -0.198 4.142 4.350 -0.016 0.000 0.206 285 E C -0.117 176.378 176.600 -0.174 0.000 1.309 285 E CA 0.782 57.123 56.400 -0.099 0.000 0.697 285 E CB -2.035 27.493 29.700 -0.286 0.000 1.146 285 E HN 0.483 nan 8.360 nan 0.000 0.363 286 A N 0.956 123.710 122.820 -0.110 0.000 2.265 286 A HA -0.064 4.246 4.320 -0.016 0.000 0.213 286 A C 1.525 179.017 177.584 -0.154 0.000 1.255 286 A CA 0.892 52.743 52.037 -0.310 0.000 0.862 286 A CB -0.562 18.116 19.000 -0.538 0.000 0.852 286 A HN 0.583 nan 8.150 nan 0.000 0.484 287 H N -3.542 115.527 119.070 -0.001 0.000 2.654 287 H HA 0.143 4.689 4.556 -0.017 0.000 0.264 287 H C 0.524 175.904 175.328 0.086 0.000 0.954 287 H CA -0.623 55.458 56.048 0.055 0.000 1.199 287 H CB -0.687 29.109 29.762 0.057 0.000 1.446 287 H HN 0.392 nan 8.280 nan 0.000 0.516 288 F N 4.744 124.318 119.950 -0.627 0.000 2.395 288 F HA -0.172 4.346 4.527 -0.016 0.000 0.421 288 F C 1.383 176.994 175.800 -0.316 0.000 0.942 288 F CA 0.723 58.475 58.000 -0.413 0.000 1.107 288 F CB 0.857 39.694 39.000 -0.271 0.000 0.895 288 F HN 0.255 nan 8.300 nan 0.000 0.522 289 T N 0.631 114.878 114.554 -0.512 0.000 3.148 289 T HA -0.073 4.267 4.350 -0.016 0.000 0.253 289 T C 0.578 174.555 174.700 -1.205 0.000 1.134 289 T CA -0.193 61.346 62.100 -0.935 0.000 1.051 289 T CB -0.295 67.996 68.868 -0.961 0.000 0.959 289 T HN 0.580 nan 8.240 nan 0.000 0.525 290 D N 3.449 123.132 120.400 -1.195 0.000 2.531 290 D HA 0.014 4.644 4.640 -0.016 0.000 0.239 290 D C -1.046 174.894 176.300 -0.600 0.000 1.144 290 D CA -1.554 51.878 54.000 -0.947 0.000 0.869 290 D CB 1.575 41.579 40.800 -1.327 0.000 1.160 290 D HN 0.098 nan 8.370 nan 0.000 0.484 291 P HA -0.155 nan 4.420 nan 0.000 0.216 291 P C 1.546 178.744 177.300 -0.171 0.000 1.150 291 P CA 0.805 63.757 63.100 -0.246 0.000 0.843 291 P CB 0.070 31.693 31.700 -0.129 0.000 0.787 292 C N -0.541 118.664 119.300 -0.158 0.000 2.446 292 C HA -0.053 4.397 4.460 -0.016 0.000 0.277 292 C C 3.265 178.215 174.990 -0.068 0.000 1.275 292 C CA 1.615 60.580 59.018 -0.090 0.000 1.727 292 C CB -1.809 25.895 27.740 -0.059 0.000 2.010 292 C HN 0.321 nan 8.230 nan 0.000 0.486 293 S N 0.409 116.051 115.700 -0.098 0.000 2.355 293 S HA -0.126 4.334 4.470 -0.016 0.000 0.222 293 S C 1.870 176.386 174.600 -0.140 0.000 1.031 293 S CA 1.868 60.028 58.200 -0.068 0.000 0.993 293 S CB -0.221 63.043 63.200 0.105 0.000 0.859 293 S HN 0.393 nan 8.310 nan 0.000 0.453 294 V N 2.368 122.186 119.914 -0.161 0.000 2.287 294 V HA -0.189 3.921 4.120 -0.016 0.000 0.248 294 V C 2.893 178.999 176.094 0.020 0.000 1.053 294 V CA 1.917 64.180 62.300 -0.061 0.000 1.027 294 V CB -1.476 30.299 31.823 -0.081 0.000 0.646 294 V HN 0.619 nan 8.190 nan 0.000 0.447 295 A N -0.017 122.802 122.820 -0.002 0.000 1.902 295 A HA -0.099 4.211 4.320 -0.016 0.000 0.217 295 A C 2.453 180.079 177.584 0.069 0.000 1.181 295 A CA 2.094 54.153 52.037 0.037 0.000 0.623 295 A CB -0.836 18.166 19.000 0.003 0.000 0.818 295 A HN 0.590 nan 8.150 nan 0.000 0.443 296 A N -0.037 122.808 122.820 0.041 0.000 1.883 296 A HA -0.214 4.096 4.320 -0.016 0.000 0.217 296 A C 2.241 179.921 177.584 0.162 0.000 1.186 296 A CA 1.648 53.761 52.037 0.127 0.000 0.624 296 A CB -0.525 18.537 19.000 0.103 0.000 0.822 296 A HN 0.560 nan 8.150 nan 0.000 0.444 297 R N -0.972 119.543 120.500 0.024 0.000 2.120 297 R HA -0.111 4.219 4.340 -0.016 0.000 0.234 297 R C 2.375 178.810 176.300 0.225 0.000 1.123 297 R CA 1.039 57.165 56.100 0.043 0.000 0.975 297 R CB -0.632 29.586 30.300 -0.137 0.000 0.866 297 R HN 0.555 nan 8.270 nan 0.000 0.446 298 G N 0.366 109.300 108.800 0.224 0.000 2.421 298 G HA2 -0.338 3.613 3.960 -0.016 0.000 0.216 298 G HA3 -0.338 3.613 3.960 -0.016 0.000 0.216 298 G C 1.264 176.290 174.900 0.209 0.000 1.171 298 G CA 0.725 45.959 45.100 0.224 0.000 0.775 298 G HN 0.371 nan 8.290 nan 0.000 0.543 299 Y N 1.235 121.601 120.300 0.109 0.000 2.145 299 Y HA -0.090 4.450 4.550 -0.016 0.000 0.286 299 Y C 2.603 178.589 175.900 0.143 0.000 1.145 299 Y CA 1.602 59.770 58.100 0.113 0.000 1.148 299 Y CB -0.213 38.316 38.460 0.115 0.000 0.981 299 Y HN 0.183 nan 8.280 nan 0.000 0.507 300 I N 0.106 120.839 120.570 0.272 0.000 2.127 300 I HA -0.361 3.799 4.170 -0.016 0.000 0.241 300 I C 2.631 178.746 176.117 -0.003 0.000 1.075 300 I CA 1.855 63.241 61.300 0.143 0.000 1.334 300 I CB -0.688 37.474 38.000 0.270 0.000 1.040 300 I HN 0.340 nan 8.210 nan 0.000 0.405 301 S N -0.465 115.269 115.700 0.057 0.000 2.399 301 S HA -0.165 4.295 4.470 -0.016 0.000 0.231 301 S C 1.938 176.533 174.600 -0.008 0.000 1.022 301 S CA 1.712 59.919 58.200 0.010 0.000 0.983 301 S CB -1.002 62.307 63.200 0.182 0.000 0.803 301 S HN 0.403 nan 8.310 nan 0.000 0.480 302 T N 2.245 116.786 114.554 -0.021 0.000 2.821 302 T HA 0.048 4.388 4.350 -0.016 0.000 0.267 302 T C 1.973 176.601 174.700 -0.121 0.000 1.046 302 T CA 0.862 62.927 62.100 -0.059 0.000 1.139 302 T CB -0.164 68.674 68.868 -0.051 0.000 0.871 302 T HN 0.315 nan 8.240 nan 0.000 0.454 303 R N 0.843 121.214 120.500 -0.214 0.000 2.096 303 R HA 0.024 4.355 4.340 -0.016 0.000 0.235 303 R C 2.476 178.713 176.300 -0.104 0.000 1.127 303 R CA 0.697 56.678 56.100 -0.200 0.000 0.968 303 R CB -1.275 28.860 30.300 -0.275 0.000 0.861 303 R HN 0.319 nan 8.270 nan 0.000 0.440 304 V N 1.508 121.363 119.914 -0.098 0.000 2.295 304 V HA -0.208 3.902 4.120 -0.016 0.000 0.246 304 V C 2.193 178.252 176.094 -0.058 0.000 1.049 304 V CA 1.732 63.983 62.300 -0.082 0.000 1.024 304 V CB -0.421 31.330 31.823 -0.119 0.000 0.648 304 V HN 0.348 nan 8.190 nan 0.000 0.447 305 E N -0.331 119.840 120.200 -0.050 0.000 2.204 305 E HA -0.208 4.133 4.350 -0.016 0.000 0.195 305 E C 2.003 178.586 176.600 -0.028 0.000 0.990 305 E CA 1.287 57.668 56.400 -0.031 0.000 0.821 305 E CB -0.186 29.503 29.700 -0.018 0.000 0.750 305 E HN 0.583 nan 8.360 nan 0.000 0.477 306 M N -0.834 118.745 119.600 -0.034 0.000 2.618 306 M HA 0.109 4.579 4.480 -0.016 0.000 0.240 306 M C 1.215 177.503 176.300 -0.019 0.000 1.123 306 M CA 0.691 55.976 55.300 -0.025 0.000 1.060 306 M CB 0.522 33.105 32.600 -0.028 0.000 1.535 306 M HN 0.176 nan 8.290 nan 0.000 0.507 307 G N 0.599 109.385 108.800 -0.023 0.000 2.160 307 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.251 307 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.251 307 G C 0.601 175.495 174.900 -0.009 0.000 1.008 307 G CA 0.245 45.336 45.100 -0.015 0.000 0.724 307 G HN 0.469 nan 8.290 nan 0.000 0.514 308 E N -0.625 119.566 120.200 -0.015 0.000 2.452 308 E HA 0.493 4.833 4.350 -0.016 0.000 0.197 308 E C 1.213 177.819 176.600 0.010 0.000 1.022 308 E CA 1.107 57.506 56.400 -0.002 0.000 0.890 308 E CB 0.691 30.386 29.700 -0.008 0.000 0.918 308 E HN 1.274 nan 8.360 nan 0.000 0.496 309 A N 0.181 122.999 122.820 -0.003 0.000 2.610 309 A HA 0.749 5.060 4.320 -0.016 0.000 0.291 309 A C -1.370 176.204 177.584 -0.018 0.000 1.086 309 A CA -0.183 51.859 52.037 0.009 0.000 0.677 309 A CB 1.350 20.363 19.000 0.022 0.000 1.278 309 A HN 0.031 nan 8.150 nan 0.000 0.414 310 A N -0.162 122.651 122.820 -0.012 0.000 2.325 310 A HA 0.957 5.267 4.320 -0.016 0.000 0.333 310 A C 0.011 177.539 177.584 -0.093 0.000 1.155 310 A CA 0.045 52.047 52.037 -0.058 0.000 0.814 310 A CB 1.130 20.107 19.000 -0.037 0.000 1.206 310 A HN 2.546 nan 8.150 nan 0.000 0.482 311 A N 1.175 123.893 122.820 -0.170 0.000 2.475 311 A HA 0.775 5.085 4.320 -0.016 0.000 0.301 311 A C -1.043 176.387 177.584 -0.257 0.000 1.059 311 A CA -0.421 51.495 52.037 -0.202 0.000 0.710 311 A CB 0.935 19.784 19.000 -0.253 0.000 1.288 311 A HN 0.754 nan 8.150 nan 0.000 0.408 312 I N 1.457 121.932 120.570 -0.158 0.000 2.436 312 I HA 0.455 4.615 4.170 -0.016 0.000 0.289 312 I C -1.356 174.844 176.117 0.138 0.000 1.010 312 I CA -0.321 60.915 61.300 -0.107 0.000 1.098 312 I CB 1.645 39.576 38.000 -0.115 0.000 1.266 312 I HN 0.424 nan 8.210 nan 0.000 0.434 313 F N 6.257 126.120 119.950 -0.144 0.000 2.411 313 F HA 0.556 5.073 4.527 -0.016 0.000 0.352 313 F C 0.005 175.760 175.800 -0.076 0.000 1.123 313 F CA -1.242 56.674 58.000 -0.140 0.000 1.044 313 F CB 1.444 40.330 39.000 -0.190 0.000 1.135 313 F HN 0.234 nan 8.300 nan 0.000 0.461 314 M N 3.171 122.833 119.600 0.104 0.000 2.243 314 M HA 0.533 5.003 4.480 -0.016 0.000 0.324 314 M C -0.217 176.121 176.300 0.063 0.000 1.031 314 M CA -0.335 54.998 55.300 0.056 0.000 0.949 314 M CB 2.410 35.019 32.600 0.015 0.000 1.615 314 M HN 0.585 nan 8.290 nan 0.000 0.430 315 T N 0.701 115.304 114.554 0.081 0.000 3.128 315 T HA 0.496 4.836 4.350 -0.016 0.000 0.363 315 T C 0.081 174.809 174.700 0.047 0.000 1.610 315 T CA -0.065 62.107 62.100 0.120 0.000 1.126 315 T CB 1.299 70.334 68.868 0.278 0.000 1.416 315 T HN 0.720 nan 8.240 nan 0.000 0.480 316 A N 2.308 125.126 122.820 -0.003 0.000 2.014 316 A HA 0.249 4.559 4.320 -0.016 0.000 0.218 316 A C 1.295 178.835 177.584 -0.075 0.000 1.163 316 A CA 1.540 53.555 52.037 -0.037 0.000 0.652 316 A CB -0.404 18.568 19.000 -0.046 0.000 0.808 316 A HN 1.252 nan 8.150 nan 0.000 0.449 317 T N -0.693 113.763 114.554 -0.165 0.000 3.331 317 T HA 0.490 4.830 4.350 -0.016 0.000 0.381 317 T C -2.925 171.728 174.700 -0.078 0.000 1.656 317 T CA -2.079 59.906 62.100 -0.191 0.000 1.453 317 T CB 1.122 69.772 68.868 -0.364 0.000 1.066 317 T HN 0.129 nan 8.240 nan 0.000 0.655 318 P HA 0.306 nan 4.420 nan 0.000 0.272 318 P C -2.710 174.654 177.300 0.107 0.000 1.223 318 P CA -1.675 61.493 63.100 0.114 0.000 0.784 318 P CB -0.285 31.486 31.700 0.120 0.000 0.923 319 P HA 0.016 nan 4.420 nan 0.000 0.261 319 P C 1.042 178.376 177.300 0.056 0.000 1.173 319 P CA 1.601 64.775 63.100 0.124 0.000 0.760 319 P CB -0.368 31.419 31.700 0.145 0.000 0.783 320 G N 1.525 110.345 108.800 0.032 0.000 2.179 320 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.220 320 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.220 320 G C 0.382 175.281 174.900 -0.000 0.000 0.990 320 G CA -0.222 44.881 45.100 0.005 0.000 0.646 320 G HN 0.572 nan 8.290 nan 0.000 0.517 321 S N 0.229 115.929 115.700 -0.001 0.000 2.549 321 S HA 0.494 4.954 4.470 -0.016 0.000 0.286 321 S C 1.631 176.210 174.600 -0.035 0.000 1.314 321 S CA 0.607 58.792 58.200 -0.026 0.000 1.062 321 S CB 0.505 63.674 63.200 -0.053 0.000 0.865 321 S HN 0.928 nan 8.310 nan 0.000 0.498 322 I N -1.030 119.514 120.570 -0.043 0.000 4.655 322 I HA 0.381 4.541 4.170 -0.016 0.000 0.333 322 I C -0.074 176.001 176.117 -0.069 0.000 1.312 322 I CA -0.277 60.995 61.300 -0.045 0.000 1.270 322 I CB 0.306 38.291 38.000 -0.024 0.000 1.318 322 I HN 0.324 nan 8.210 nan 0.000 0.456 323 D N 4.443 124.797 120.400 -0.076 0.000 2.365 323 D HA 0.275 4.905 4.640 -0.016 0.000 0.237 323 D C -1.713 174.468 176.300 -0.199 0.000 1.190 323 D CA -2.078 51.871 54.000 -0.086 0.000 0.867 323 D CB 1.734 42.510 40.800 -0.040 0.000 1.050 323 D HN 0.069 nan 8.370 nan 0.000 0.491 324 P HA 0.088 nan 4.420 nan 0.000 0.236 324 P C -0.296 176.458 177.300 -0.910 0.000 1.177 324 P CA 0.397 63.072 63.100 -0.708 0.000 0.773 324 P CB 0.076 31.165 31.700 -1.019 0.000 0.878 325 F N 0.884 120.727 119.950 -0.177 0.000 2.542 325 F HA 0.353 4.870 4.527 -0.017 0.000 0.323 325 F C -1.957 173.763 175.800 -0.133 0.000 1.411 325 F CA -2.671 55.221 58.000 -0.180 0.000 1.124 325 F CB 0.026 38.940 39.000 -0.143 0.000 1.331 325 F HN -0.136 nan 8.300 nan 0.000 0.560 326 P HA 0.082 nan 4.420 nan 0.000 0.275 326 P C -0.427 176.849 177.300 -0.040 0.000 1.270 326 P CA -0.310 62.775 63.100 -0.025 0.000 0.791 326 P CB 0.903 32.583 31.700 -0.035 0.000 1.089 327 Q N -0.277 119.465 119.800 -0.096 0.000 2.373 327 Q HA 0.327 4.657 4.340 -0.016 0.000 0.255 327 Q C 0.255 176.080 176.000 -0.292 0.000 0.980 327 Q CA 0.081 55.743 55.803 -0.234 0.000 0.882 327 Q CB 0.482 28.987 28.738 -0.388 0.000 1.249 327 Q HN 0.493 nan 8.270 nan 0.000 0.438 328 S N 0.654 116.218 115.700 -0.227 0.000 2.671 328 S HA 0.370 4.831 4.470 -0.016 0.000 0.299 328 S C 0.248 174.815 174.600 -0.054 0.000 1.116 328 S CA -0.996 57.161 58.200 -0.072 0.000 0.912 328 S CB 1.101 64.303 63.200 0.004 0.000 1.130 328 S HN 0.542 nan 8.310 nan 0.000 0.501 329 N N 0.620 119.371 118.700 0.086 0.000 2.453 329 N HA 0.113 4.843 4.740 -0.016 0.000 0.183 329 N C -0.159 175.378 175.510 0.044 0.000 1.041 329 N CA 0.619 53.725 53.050 0.092 0.000 0.900 329 N CB -0.109 38.443 38.487 0.109 0.000 0.961 329 N HN 0.502 nan 8.380 nan 0.000 0.443 330 S N -0.430 115.290 115.700 0.033 0.000 2.546 330 S HA 0.441 4.901 4.470 -0.016 0.000 0.274 330 S C -2.728 171.883 174.600 0.019 0.000 1.121 330 S CA -1.192 57.024 58.200 0.028 0.000 0.887 330 S CB 2.197 65.423 63.200 0.043 0.000 1.094 330 S HN -0.189 nan 8.310 nan 0.000 0.474 331 P HA 0.198 nan 4.420 nan 0.000 0.264 331 P C -1.056 176.261 177.300 0.029 0.000 1.183 331 P CA 0.334 63.441 63.100 0.011 0.000 0.763 331 P CB 0.144 31.849 31.700 0.009 0.000 0.807 332 I N 1.996 122.584 120.570 0.029 0.000 2.433 332 I HA 0.245 4.405 4.170 -0.016 0.000 0.292 332 I C 0.700 176.848 176.117 0.051 0.000 1.001 332 I CA -0.717 60.617 61.300 0.058 0.000 1.119 332 I CB 1.773 39.817 38.000 0.072 0.000 1.289 332 I HN 0.264 nan 8.210 nan 0.000 0.438 333 E N 5.883 126.123 120.200 0.067 0.000 2.044 333 E HA 0.117 4.457 4.350 -0.016 0.000 0.282 333 E C -1.126 175.531 176.600 0.095 0.000 1.031 333 E CA -0.627 55.801 56.400 0.047 0.000 0.824 333 E CB 0.634 30.351 29.700 0.028 0.000 1.076 333 E HN 0.404 nan 8.360 nan 0.000 0.395 334 D N 5.677 126.129 120.400 0.087 0.000 2.316 334 D HA 0.239 4.869 4.640 -0.016 0.000 0.245 334 D C -0.056 176.338 176.300 0.156 0.000 1.171 334 D CA 0.076 54.208 54.000 0.219 0.000 0.856 334 D CB 0.757 41.588 40.800 0.053 0.000 1.090 334 D HN 0.416 nan 8.370 nan 0.000 0.476 335 I N 1.330 121.959 120.570 0.098 0.000 2.436 335 I HA 0.184 4.344 4.170 -0.016 0.000 0.289 335 I C 0.293 176.100 176.117 -0.516 0.000 1.010 335 I CA -0.875 60.318 61.300 -0.178 0.000 1.098 335 I CB 2.135 39.972 38.000 -0.272 0.000 1.266 335 I HN 0.155 nan 8.210 nan 0.000 0.434 336 E N 7.424 127.207 120.200 -0.694 0.000 2.167 336 E HA 0.467 4.807 4.350 -0.016 0.000 0.284 336 E C -0.940 175.294 176.600 -0.609 0.000 1.016 336 E CA -0.469 55.309 56.400 -1.037 0.000 0.817 336 E CB 0.953 30.087 29.700 -0.943 0.000 1.080 336 E HN 0.513 nan 8.360 nan 0.000 0.397 337 R N 3.270 123.431 120.500 -0.565 0.000 2.774 337 R HA 0.206 4.536 4.340 -0.016 0.000 0.272 337 R C -0.953 175.247 176.300 -0.167 0.000 1.000 337 R CA -0.991 54.879 56.100 -0.384 0.000 0.906 337 R CB 1.695 31.605 30.300 -0.649 0.000 1.227 337 R HN 0.603 nan 8.270 nan 0.000 0.468 338 E N 1.723 121.932 120.200 0.014 0.000 2.384 338 E HA 0.125 4.466 4.350 -0.016 0.000 0.266 338 E C -0.773 175.980 176.600 0.254 0.000 1.012 338 E CA 0.197 56.683 56.400 0.143 0.000 0.901 338 E CB 0.584 30.419 29.700 0.224 0.000 0.967 338 E HN 0.281 nan 8.360 nan 0.000 0.435 339 I N 6.714 127.324 120.570 0.067 0.000 2.436 339 I HA 0.299 4.459 4.170 -0.016 0.000 0.289 339 I C -2.036 173.932 176.117 -0.248 0.000 1.010 339 I CA -2.406 58.823 61.300 -0.117 0.000 1.098 339 I CB 1.781 39.720 38.000 -0.102 0.000 1.266 339 I HN 0.483 nan 8.210 nan 0.000 0.434 340 P HA 0.102 nan 4.420 nan 0.000 0.271 340 P C -0.351 176.912 177.300 -0.062 0.000 1.216 340 P CA -0.062 62.732 63.100 -0.510 0.000 0.776 340 P CB 0.707 31.790 31.700 -1.030 0.000 0.881 341 E N 0.996 121.200 120.200 0.007 0.000 2.460 341 E HA 0.140 4.480 4.350 -0.016 0.000 0.200 341 E C 0.477 177.107 176.600 0.049 0.000 1.011 341 E CA -0.185 56.254 56.400 0.066 0.000 0.912 341 E CB 0.282 30.023 29.700 0.068 0.000 0.953 341 E HN 0.258 nan 8.360 nan 0.000 0.494 342 R N 0.445 120.987 120.500 0.070 0.000 3.045 342 R HA 0.402 4.732 4.340 -0.016 0.000 0.245 342 R C -0.461 175.963 176.300 0.207 0.000 1.333 342 R CA -0.728 55.423 56.100 0.086 0.000 1.036 342 R CB 0.935 31.280 30.300 0.076 0.000 1.340 342 R HN -0.115 nan 8.270 nan 0.000 0.488 343 S N 0.331 116.118 115.700 0.145 0.000 2.580 343 S HA 0.294 4.754 4.470 -0.016 0.000 0.266 343 S C -0.958 173.836 174.600 0.322 0.000 1.354 343 S CA 0.186 58.462 58.200 0.128 0.000 1.008 343 S CB 0.110 63.270 63.200 -0.065 0.000 0.898 343 S HN 0.493 nan 8.310 nan 0.000 0.555 344 W N 0.968 122.264 121.300 -0.006 0.000 3.439 344 W HA 0.537 5.186 4.660 -0.019 0.000 0.323 344 W C -0.398 176.158 176.519 0.061 0.000 1.174 344 W CA -0.952 56.437 57.345 0.073 0.000 1.224 344 W CB -0.011 29.556 29.460 0.178 0.000 1.348 344 W HN 0.534 nan 8.180 nan 0.000 0.498 345 N N 1.301 120.054 118.700 0.089 0.000 2.251 345 N HA 0.115 4.846 4.740 -0.016 0.000 0.181 345 N C 0.591 176.153 175.510 0.088 0.000 1.019 345 N CA 1.646 54.691 53.050 -0.008 0.000 0.862 345 N CB -0.188 38.306 38.487 0.010 0.000 0.992 345 N HN 0.624 nan 8.380 nan 0.000 0.429 346 T N -6.111 108.586 114.554 0.239 0.000 2.778 346 T HA 0.644 4.984 4.350 -0.016 0.000 0.293 346 T C 0.788 175.640 174.700 0.254 0.000 1.144 346 T CA -0.439 61.796 62.100 0.225 0.000 1.010 346 T CB 1.708 70.636 68.868 0.100 0.000 1.325 346 T HN 0.361 nan 8.240 nan 0.000 0.515 347 G N -0.100 108.735 108.800 0.059 0.000 2.213 347 G HA2 -0.178 3.772 3.960 -0.016 0.000 0.236 347 G HA3 -0.178 3.772 3.960 -0.016 0.000 0.236 347 G C -0.007 174.569 174.900 -0.540 0.000 0.991 347 G CA 0.092 45.037 45.100 -0.258 0.000 0.629 347 G HN 0.783 nan 8.290 nan 0.000 0.517 348 F N 1.672 121.620 119.950 -0.004 0.000 2.679 348 F HA 0.407 4.923 4.527 -0.017 0.000 0.354 348 F C 1.025 176.660 175.800 -0.276 0.000 1.423 348 F CA -0.687 57.119 58.000 -0.323 0.000 1.141 348 F CB 0.805 39.301 39.000 -0.841 0.000 1.168 348 F HN -0.056 nan 8.300 nan 0.000 0.530 349 D N 0.745 121.180 120.400 0.058 0.000 2.144 349 D HA -0.221 4.409 4.640 -0.016 0.000 0.199 349 D C 2.232 178.606 176.300 0.124 0.000 0.984 349 D CA 1.678 55.750 54.000 0.120 0.000 0.834 349 D CB -0.206 40.679 40.800 0.141 0.000 0.955 349 D HN 0.570 nan 8.370 nan 0.000 0.465 350 W N 1.219 122.605 121.300 0.143 0.000 2.341 350 W HA -0.153 4.496 4.660 -0.018 0.000 0.283 350 W C 1.449 178.066 176.519 0.163 0.000 1.215 350 W CA 0.394 57.813 57.345 0.123 0.000 1.211 350 W CB -1.085 28.405 29.460 0.051 0.000 1.131 350 W HN 0.039 nan 8.180 nan 0.000 0.552 351 I N 2.193 122.516 120.570 -0.411 0.000 2.142 351 I HA -0.286 3.875 4.170 -0.016 0.000 0.240 351 I C 2.739 179.022 176.117 0.275 0.000 1.078 351 I CA 2.786 63.950 61.300 -0.227 0.000 1.343 351 I CB -0.869 36.880 38.000 -0.417 0.000 1.046 351 I HN -0.017 nan 8.210 nan 0.000 0.405 352 T N -3.200 111.499 114.554 0.241 0.000 3.067 352 T HA 0.015 4.355 4.350 -0.016 0.000 0.257 352 T C 1.309 176.167 174.700 0.264 0.000 1.105 352 T CA 0.444 62.713 62.100 0.282 0.000 1.104 352 T CB -0.184 68.799 68.868 0.191 0.000 0.925 352 T HN 0.142 nan 8.240 nan 0.000 0.498 353 D N 0.452 121.003 120.400 0.252 0.000 2.194 353 D HA 0.054 4.684 4.640 -0.016 0.000 0.204 353 D C 0.389 176.831 176.300 0.236 0.000 0.964 353 D CA 0.279 54.408 54.000 0.215 0.000 0.846 353 D CB -0.538 40.381 40.800 0.199 0.000 0.962 353 D HN 0.495 nan 8.370 nan 0.000 0.490 354 Y N 2.450 122.857 120.300 0.178 0.000 2.805 354 Y HA -0.127 4.418 4.550 -0.008 0.000 0.331 354 Y C 1.333 177.298 175.900 0.108 0.000 1.241 354 Y CA 0.333 58.519 58.100 0.144 0.000 1.546 354 Y CB 0.626 39.187 38.460 0.168 0.000 1.248 354 Y HN -0.173 nan 8.280 nan 0.000 0.559 355 Q N 4.419 123.948 119.800 -0.452 0.000 2.331 355 Q HA 0.132 4.463 4.340 -0.016 0.000 0.203 355 Q C 1.134 176.876 176.000 -0.430 0.000 0.944 355 Q CA 0.836 56.444 55.803 -0.325 0.000 0.892 355 Q CB -0.165 28.437 28.738 -0.227 0.000 0.983 355 Q HN 0.925 nan 8.270 nan 0.000 0.482 356 G N 0.757 109.014 108.800 -0.905 0.000 2.504 356 G HA2 0.269 4.219 3.960 -0.016 0.000 0.257 356 G HA3 0.269 4.219 3.960 -0.016 0.000 0.257 356 G C -0.536 174.257 174.900 -0.178 0.000 1.451 356 G CA -0.501 44.298 45.100 -0.503 0.000 1.059 356 G HN 0.020 nan 8.290 nan 0.000 0.550 357 K N -0.099 120.255 120.400 -0.076 0.000 2.206 357 K HA 0.503 4.813 4.320 -0.016 0.000 0.264 357 K C -0.842 175.769 176.600 0.018 0.000 0.967 357 K CA -0.201 55.989 56.287 -0.162 0.000 0.844 357 K CB 1.807 34.003 32.500 -0.507 0.000 1.099 357 K HN 0.308 nan 8.250 nan 0.000 0.441 358 T N 1.584 116.076 114.554 -0.104 0.000 2.823 358 T HA 0.335 4.675 4.350 -0.016 0.000 0.279 358 T C -0.650 174.043 174.700 -0.012 0.000 0.998 358 T CA -0.676 61.312 62.100 -0.188 0.000 0.994 358 T CB 1.447 69.881 68.868 -0.723 0.000 0.960 358 T HN 0.137 nan 8.240 nan 0.000 0.448 359 V N 3.788 123.709 119.914 0.011 0.000 2.357 359 V HA 0.421 4.531 4.120 -0.016 0.000 0.284 359 V C -0.982 175.143 176.094 0.052 0.000 1.018 359 V CA -0.930 61.317 62.300 -0.089 0.000 0.841 359 V CB 1.332 33.045 31.823 -0.183 0.000 0.991 359 V HN 0.793 nan 8.190 nan 0.000 0.437 360 W N 6.829 128.036 121.300 -0.155 0.000 2.411 360 W HA 0.583 5.231 4.660 -0.019 0.000 0.317 360 W C -1.327 175.110 176.519 -0.138 0.000 1.030 360 W CA -2.141 55.194 57.345 -0.017 0.000 1.239 360 W CB 1.426 30.951 29.460 0.108 0.000 1.304 360 W HN 0.411 nan 8.180 nan 0.000 0.437 361 F N 5.670 125.924 119.950 0.508 0.000 2.420 361 F HA 0.336 4.854 4.527 -0.015 0.000 0.352 361 F C 0.736 176.755 175.800 0.366 0.000 1.108 361 F CA -0.247 57.960 58.000 0.344 0.000 1.162 361 F CB 0.924 40.070 39.000 0.244 0.000 1.118 361 F HN 0.086 nan 8.300 nan 0.000 0.510 362 V N 2.552 122.670 119.914 0.339 0.000 2.735 362 V HA 0.525 4.636 4.120 -0.016 0.000 0.310 362 V C -2.197 174.001 176.094 0.173 0.000 1.061 362 V CA -1.881 60.539 62.300 0.201 0.000 0.913 362 V CB 1.896 33.722 31.823 0.006 0.000 1.005 362 V HN 0.512 nan 8.190 nan 0.000 0.428 363 P HA 0.055 nan 4.420 nan 0.000 0.229 363 P C 0.486 177.830 177.300 0.073 0.000 1.160 363 P CA 1.172 64.339 63.100 0.110 0.000 0.777 363 P CB 0.385 32.140 31.700 0.091 0.000 0.814 364 S N -2.085 113.645 115.700 0.049 0.000 2.579 364 S HA 0.401 4.862 4.470 -0.016 0.000 0.272 364 S C 0.816 175.420 174.600 0.006 0.000 1.141 364 S CA -0.815 57.401 58.200 0.027 0.000 0.843 364 S CB 0.640 63.850 63.200 0.016 0.000 1.122 364 S HN -0.173 nan 8.310 nan 0.000 0.468 365 I N 1.338 121.910 120.570 0.003 0.000 2.226 365 I HA -0.108 4.052 4.170 -0.016 0.000 0.245 365 I C 2.709 178.810 176.117 -0.027 0.000 1.100 365 I CA 1.256 62.549 61.300 -0.011 0.000 1.374 365 I CB -0.343 37.656 38.000 -0.002 0.000 1.057 365 I HN 0.787 nan 8.210 nan 0.000 0.413 366 K N 1.399 121.788 120.400 -0.018 0.000 2.032 366 K HA -0.213 4.097 4.320 -0.016 0.000 0.209 366 K C 2.279 178.855 176.600 -0.040 0.000 1.048 366 K CA 1.651 57.924 56.287 -0.024 0.000 0.927 366 K CB -0.161 32.333 32.500 -0.011 0.000 0.712 366 K HN 0.299 nan 8.250 nan 0.000 0.441 367 A N 0.777 123.575 122.820 -0.036 0.000 1.908 367 A HA -0.128 4.182 4.320 -0.016 0.000 0.218 367 A C 2.361 179.876 177.584 -0.114 0.000 1.181 367 A CA 2.103 54.107 52.037 -0.055 0.000 0.627 367 A CB -1.363 17.620 19.000 -0.028 0.000 0.818 367 A HN 0.570 nan 8.150 nan 0.000 0.445 368 G N 0.048 108.782 108.800 -0.111 0.000 2.440 368 G HA2 -0.317 3.634 3.960 -0.016 0.000 0.218 368 G HA3 -0.317 3.634 3.960 -0.016 0.000 0.218 368 G C 1.436 176.238 174.900 -0.162 0.000 1.154 368 G CA 1.105 46.110 45.100 -0.158 0.000 0.767 368 G HN 0.576 nan 8.290 nan 0.000 0.552 369 N N 0.854 119.487 118.700 -0.112 0.000 2.120 369 N HA -0.101 4.629 4.740 -0.016 0.000 0.188 369 N C 1.839 177.276 175.510 -0.121 0.000 1.024 369 N CA 1.421 54.410 53.050 -0.103 0.000 0.852 369 N CB -0.373 38.073 38.487 -0.069 0.000 1.003 369 N HN 0.284 nan 8.380 nan 0.000 0.424 370 D N 1.107 121.438 120.400 -0.116 0.000 2.084 370 D HA -0.024 4.607 4.640 -0.016 0.000 0.194 370 D C 2.075 178.278 176.300 -0.162 0.000 0.990 370 D CA 0.756 54.688 54.000 -0.113 0.000 0.826 370 D CB -0.139 40.615 40.800 -0.077 0.000 0.971 370 D HN 0.185 nan 8.370 nan 0.000 0.453 371 I N 0.357 120.800 120.570 -0.212 0.000 2.226 371 I HA -0.216 3.945 4.170 -0.016 0.000 0.245 371 I C 2.465 178.389 176.117 -0.322 0.000 1.100 371 I CA 0.982 62.102 61.300 -0.300 0.000 1.374 371 I CB -0.285 37.350 38.000 -0.608 0.000 1.057 371 I HN 0.025 nan 8.210 nan 0.000 0.413 372 A N 1.558 124.213 122.820 -0.276 0.000 1.845 372 A HA -0.269 4.041 4.320 -0.016 0.000 0.215 372 A C 2.221 179.685 177.584 -0.201 0.000 1.195 372 A CA 2.109 54.012 52.037 -0.224 0.000 0.616 372 A CB -1.087 17.813 19.000 -0.167 0.000 0.832 372 A HN 0.583 nan 8.150 nan 0.000 0.443 373 N N 0.189 118.784 118.700 -0.175 0.000 2.137 373 N HA -0.235 4.496 4.740 -0.016 0.000 0.190 373 N C 1.931 177.314 175.510 -0.211 0.000 1.017 373 N CA 2.088 55.042 53.050 -0.161 0.000 0.859 373 N CB -0.900 37.509 38.487 -0.130 0.000 1.002 373 N HN 0.525 nan 8.380 nan 0.000 0.428 374 C N 0.647 119.780 119.300 -0.279 0.000 2.429 374 C HA 0.053 4.503 4.460 -0.016 0.000 0.277 374 C C 2.953 177.674 174.990 -0.447 0.000 1.262 374 C CA 0.323 59.090 59.018 -0.417 0.000 1.733 374 C CB -1.392 26.001 27.740 -0.577 0.000 2.010 374 C HN 0.530 nan 8.230 nan 0.000 0.483 375 L N 0.114 121.104 121.223 -0.389 0.000 2.156 375 L HA -0.031 4.300 4.340 -0.016 0.000 0.208 375 L C 3.016 179.738 176.870 -0.247 0.000 1.095 375 L CA 1.163 55.786 54.840 -0.361 0.000 0.770 375 L CB -0.623 41.158 42.059 -0.463 0.000 0.914 375 L HN 0.328 nan 8.230 nan 0.000 0.439 376 R N 0.943 121.326 120.500 -0.195 0.000 2.073 376 R HA -0.172 4.158 4.340 -0.016 0.000 0.234 376 R C 2.052 178.285 176.300 -0.112 0.000 1.134 376 R CA 1.610 57.637 56.100 -0.122 0.000 0.952 376 R CB -0.301 29.939 30.300 -0.100 0.000 0.850 376 R HN 0.382 nan 8.270 nan 0.000 0.433 377 K N 0.117 120.433 120.400 -0.140 0.000 2.616 377 K HA 0.003 4.313 4.320 -0.016 0.000 0.192 377 K C 1.301 177.827 176.600 -0.124 0.000 1.031 377 K CA 1.224 57.437 56.287 -0.124 0.000 1.004 377 K CB 0.214 32.631 32.500 -0.137 0.000 0.810 377 K HN -0.099 nan 8.250 nan 0.000 0.497 378 S N -0.299 115.322 115.700 -0.132 0.000 2.539 378 S HA 0.239 4.699 4.470 -0.016 0.000 0.221 378 S C 1.029 175.601 174.600 -0.047 0.000 0.987 378 S CA 0.239 58.379 58.200 -0.101 0.000 0.929 378 S CB 0.067 63.187 63.200 -0.132 0.000 0.832 378 S HN 0.715 nan 8.310 nan 0.000 0.492 379 G N 1.115 109.890 108.800 -0.041 0.000 2.141 379 G HA2 -0.191 3.759 3.960 -0.016 0.000 0.231 379 G HA3 -0.191 3.759 3.960 -0.016 0.000 0.231 379 G C -0.146 174.766 174.900 0.022 0.000 0.984 379 G CA 0.034 45.130 45.100 -0.007 0.000 0.660 379 G HN 0.460 nan 8.290 nan 0.000 0.525 380 K N 0.536 120.942 120.400 0.011 0.000 2.172 380 K HA 0.630 4.941 4.320 -0.016 0.000 0.276 380 K C 0.707 177.360 176.600 0.088 0.000 1.013 380 K CA -0.548 55.784 56.287 0.075 0.000 0.913 380 K CB 0.525 33.037 32.500 0.020 0.000 1.055 380 K HN 0.280 nan 8.250 nan 0.000 0.461 381 R N 1.855 122.455 120.500 0.167 0.000 2.248 381 R HA 0.248 4.578 4.340 -0.016 0.000 0.337 381 R C -0.785 175.654 176.300 0.232 0.000 1.085 381 R CA -0.395 55.807 56.100 0.171 0.000 0.934 381 R CB 0.423 30.839 30.300 0.193 0.000 1.034 381 R HN 0.192 nan 8.270 nan 0.000 0.465 382 V N 5.964 125.953 119.914 0.124 0.000 2.448 382 V HA 0.405 4.515 4.120 -0.016 0.000 0.295 382 V C 0.096 176.192 176.094 0.003 0.000 1.025 382 V CA -0.729 61.625 62.300 0.091 0.000 0.859 382 V CB 1.758 33.582 31.823 0.003 0.000 0.988 382 V HN 0.614 nan 8.190 nan 0.000 0.431 383 I N 4.436 124.960 120.570 -0.077 0.000 2.354 383 I HA 0.422 4.582 4.170 -0.016 0.000 0.292 383 I C 0.009 176.024 176.117 -0.170 0.000 0.989 383 I CA -0.365 60.840 61.300 -0.158 0.000 1.188 383 I CB 1.619 39.440 38.000 -0.298 0.000 1.342 383 I HN 0.595 nan 8.210 nan 0.000 0.457 384 Q N 5.514 125.244 119.800 -0.116 0.000 2.257 384 Q HA 0.590 4.920 4.340 -0.016 0.000 0.255 384 Q C -1.269 174.691 176.000 -0.066 0.000 0.920 384 Q CA -0.845 54.897 55.803 -0.100 0.000 0.927 384 Q CB 2.573 31.264 28.738 -0.079 0.000 1.229 384 Q HN 0.356 nan 8.270 nan 0.000 0.433 385 L N 2.198 123.391 121.223 -0.050 0.000 2.362 385 L HA 0.619 4.950 4.340 -0.016 0.000 0.275 385 L C -0.815 176.084 176.870 0.048 0.000 0.998 385 L CA 0.203 55.061 54.840 0.030 0.000 0.820 385 L CB 1.904 44.007 42.059 0.074 0.000 1.270 385 L HN 0.861 nan 8.230 nan 0.000 0.415 386 S N 3.356 119.107 115.700 0.085 0.000 2.661 386 S HA 0.420 4.881 4.470 -0.016 0.000 0.268 386 S C 0.681 175.337 174.600 0.092 0.000 1.162 386 S CA -0.301 57.943 58.200 0.073 0.000 0.817 386 S CB 0.949 64.174 63.200 0.041 0.000 1.141 386 S HN 0.759 nan 8.310 nan 0.000 0.477 387 R N -0.038 120.494 120.500 0.053 0.000 2.159 387 R HA -0.002 4.328 4.340 -0.016 0.000 0.237 387 R C 1.818 178.157 176.300 0.064 0.000 1.131 387 R CA 1.754 57.873 56.100 0.032 0.000 0.982 387 R CB -1.036 29.265 30.300 0.001 0.000 0.868 387 R HN 0.675 nan 8.270 nan 0.000 0.453 388 K N 0.895 121.332 120.400 0.062 0.000 2.262 388 K HA 0.014 4.325 4.320 -0.016 0.000 0.200 388 K C 1.857 178.501 176.600 0.074 0.000 1.049 388 K CA 1.152 57.474 56.287 0.059 0.000 0.979 388 K CB -0.454 32.069 32.500 0.037 0.000 0.773 388 K HN 0.621 nan 8.250 nan 0.000 0.474 389 T N -2.914 111.691 114.554 0.085 0.000 3.054 389 T HA 0.168 4.508 4.350 -0.016 0.000 0.255 389 T C 1.533 176.291 174.700 0.097 0.000 1.035 389 T CA 0.243 62.384 62.100 0.067 0.000 0.941 389 T CB -0.440 68.447 68.868 0.031 0.000 1.026 389 T HN 0.280 nan 8.240 nan 0.000 0.533 390 F N 3.609 123.567 119.950 0.013 0.000 2.065 390 F HA -0.162 4.356 4.527 -0.015 0.000 0.298 390 F C 1.616 177.451 175.800 0.057 0.000 1.112 390 F CA 1.940 59.954 58.000 0.024 0.000 1.212 390 F CB -0.424 38.553 39.000 -0.038 0.000 0.975 390 F HN 0.052 nan 8.300 nan 0.000 0.476 391 D N -0.319 120.083 120.400 0.003 0.000 2.104 391 D HA -0.186 4.444 4.640 -0.016 0.000 0.194 391 D C 2.392 178.604 176.300 -0.148 0.000 0.994 391 D CA 2.504 56.451 54.000 -0.089 0.000 0.830 391 D CB -0.931 39.913 40.800 0.074 0.000 0.959 391 D HN 0.516 nan 8.370 nan 0.000 0.452 392 T N -2.192 112.314 114.554 -0.079 0.000 3.035 392 T HA 0.042 4.382 4.350 -0.016 0.000 0.259 392 T C 1.711 176.360 174.700 -0.084 0.000 1.078 392 T CA 0.561 62.622 62.100 -0.065 0.000 1.132 392 T CB 0.277 69.127 68.868 -0.029 0.000 0.900 392 T HN -0.170 nan 8.240 nan 0.000 0.480 393 E N -0.328 119.815 120.200 -0.094 0.000 2.340 393 E HA 0.290 4.630 4.350 -0.016 0.000 0.198 393 E C 1.372 177.914 176.600 -0.098 0.000 0.961 393 E CA -0.094 56.257 56.400 -0.082 0.000 0.905 393 E CB -0.335 29.335 29.700 -0.051 0.000 0.884 393 E HN 0.663 nan 8.360 nan 0.000 0.491 394 Y N 2.045 122.152 120.300 -0.322 0.000 2.114 394 Y HA -0.124 4.418 4.550 -0.012 0.000 0.284 394 Y C -0.834 174.944 175.900 -0.204 0.000 1.143 394 Y CA 1.783 59.689 58.100 -0.323 0.000 1.135 394 Y CB -0.658 37.370 38.460 -0.720 0.000 0.980 394 Y HN 0.108 nan 8.280 nan 0.000 0.499 395 P HA -0.212 nan 4.420 nan 0.000 0.220 395 P C 0.649 177.853 177.300 -0.161 0.000 1.144 395 P CA 1.899 64.875 63.100 -0.207 0.000 0.800 395 P CB -0.129 31.499 31.700 -0.120 0.000 0.772 396 K N -0.456 119.862 120.400 -0.136 0.000 2.217 396 K HA -0.051 4.259 4.320 -0.016 0.000 0.202 396 K C 2.101 178.681 176.600 -0.034 0.000 1.051 396 K CA 1.837 58.084 56.287 -0.067 0.000 0.952 396 K CB -0.663 31.799 32.500 -0.065 0.000 0.736 396 K HN 0.320 nan 8.250 nan 0.000 0.453 397 T N -0.688 113.777 114.554 -0.149 0.000 2.995 397 T HA -0.002 4.338 4.350 -0.016 0.000 0.269 397 T C 1.719 176.554 174.700 0.224 0.000 1.091 397 T CA 0.597 62.666 62.100 -0.053 0.000 1.128 397 T CB 0.153 68.959 68.868 -0.103 0.000 0.891 397 T HN -0.033 nan 8.240 nan 0.000 0.492 398 K N 1.412 121.797 120.400 -0.025 0.000 2.019 398 K HA 0.288 4.598 4.320 -0.016 0.000 0.209 398 K C 2.180 178.810 176.600 0.051 0.000 1.032 398 K CA 0.797 57.075 56.287 -0.015 0.000 0.947 398 K CB -0.705 31.711 32.500 -0.139 0.000 0.757 398 K HN 0.354 nan 8.250 nan 0.000 0.444 399 L N 1.305 122.539 121.223 0.019 0.000 2.554 399 L HA 0.044 4.374 4.340 -0.016 0.000 0.226 399 L C 0.733 177.632 176.870 0.048 0.000 1.137 399 L CA 0.336 55.189 54.840 0.022 0.000 0.863 399 L CB -0.107 41.951 42.059 -0.002 0.000 0.985 399 L HN 0.054 nan 8.230 nan 0.000 0.451 400 T N -1.899 112.718 114.554 0.104 0.000 2.940 400 T HA 0.367 4.707 4.350 -0.016 0.000 0.288 400 T C -0.848 173.948 174.700 0.160 0.000 1.045 400 T CA -0.655 61.519 62.100 0.124 0.000 1.018 400 T CB 2.090 71.037 68.868 0.131 0.000 1.151 400 T HN -0.220 nan 8.240 nan 0.000 0.529 401 D N 1.768 122.226 120.400 0.096 0.000 2.193 401 D HA 0.522 5.153 4.640 -0.016 0.000 0.244 401 D C -0.603 175.766 176.300 0.116 0.000 1.064 401 D CA -0.276 53.718 54.000 -0.010 0.000 0.845 401 D CB 0.762 41.529 40.800 -0.054 0.000 1.148 401 D HN 0.444 nan 8.370 nan 0.000 0.464 402 W N 1.375 122.689 121.300 0.023 0.000 3.075 402 W HA 0.376 5.036 4.660 -0.000 0.000 0.334 402 W C -0.692 175.860 176.519 0.055 0.000 1.243 402 W CA -0.660 56.709 57.345 0.040 0.000 1.170 402 W CB 0.655 30.135 29.460 0.034 0.000 1.452 402 W HN 0.115 nan 8.180 nan 0.000 0.572 403 D N 0.464 121.148 120.400 0.473 0.000 2.369 403 D HA 0.168 4.798 4.640 -0.016 0.000 0.231 403 D C -0.272 176.365 176.300 0.563 0.000 0.967 403 D CA 1.143 55.377 54.000 0.392 0.000 0.905 403 D CB 0.591 41.679 40.800 0.480 0.000 1.044 403 D HN 0.040 nan 8.370 nan 0.000 0.487 404 F N 0.366 120.648 119.950 0.553 0.000 2.551 404 F HA 0.383 4.899 4.527 -0.018 0.000 0.316 404 F C -0.338 175.454 175.800 -0.012 0.000 1.089 404 F CA -0.990 57.227 58.000 0.363 0.000 0.915 404 F CB 2.624 41.756 39.000 0.220 0.000 1.186 404 F HN -0.421 nan 8.300 nan 0.000 0.456 405 V N 4.267 124.091 119.914 -0.150 0.000 2.357 405 V HA 0.372 4.482 4.120 -0.016 0.000 0.284 405 V C -0.613 175.366 176.094 -0.192 0.000 1.018 405 V CA -0.775 61.243 62.300 -0.471 0.000 0.841 405 V CB 1.589 32.796 31.823 -1.027 0.000 0.991 405 V HN 0.464 nan 8.190 nan 0.000 0.437 406 V N 4.648 124.479 119.914 -0.138 0.000 2.383 406 V HA 0.562 4.673 4.120 -0.016 0.000 0.275 406 V C 0.292 176.285 176.094 -0.169 0.000 1.036 406 V CA 0.076 62.297 62.300 -0.131 0.000 0.889 406 V CB 1.630 33.344 31.823 -0.182 0.000 0.985 406 V HN 0.928 nan 8.190 nan 0.000 0.459 407 T N 3.288 117.732 114.554 -0.184 0.000 2.912 407 T HA 0.532 4.872 4.350 -0.016 0.000 0.299 407 T C 0.090 174.772 174.700 -0.031 0.000 1.052 407 T CA -0.095 61.917 62.100 -0.147 0.000 0.996 407 T CB 1.626 70.350 68.868 -0.240 0.000 1.070 407 T HN 0.901 nan 8.240 nan 0.000 0.465 408 T N 1.052 115.638 114.554 0.054 0.000 2.698 408 T HA 0.244 4.584 4.350 -0.016 0.000 0.295 408 T C 0.655 175.514 174.700 0.264 0.000 1.007 408 T CA -0.067 62.121 62.100 0.147 0.000 0.980 408 T CB 0.181 69.111 68.868 0.103 0.000 1.036 408 T HN 0.648 nan 8.240 nan 0.000 0.526 409 D N -0.716 119.865 120.400 0.301 0.000 2.504 409 D HA 0.068 4.698 4.640 -0.016 0.000 0.243 409 D C 1.264 177.702 176.300 0.231 0.000 1.203 409 D CA -0.307 53.911 54.000 0.363 0.000 0.847 409 D CB -0.882 40.078 40.800 0.267 0.000 0.973 409 D HN 0.600 nan 8.370 nan 0.000 0.490 410 I N -0.380 120.291 120.570 0.168 0.000 2.493 410 I HA -0.202 3.958 4.170 -0.016 0.000 0.254 410 I C 0.857 177.031 176.117 0.094 0.000 1.160 410 I CA 0.843 62.186 61.300 0.072 0.000 1.445 410 I CB 0.260 38.278 38.000 0.031 0.000 1.086 410 I HN -0.063 nan 8.210 nan 0.000 0.433 411 S N 0.010 115.858 115.700 0.247 0.000 2.577 411 S HA 0.002 4.462 4.470 -0.016 0.000 0.219 411 S C 1.422 176.315 174.600 0.489 0.000 0.962 411 S CA -0.103 58.303 58.200 0.343 0.000 0.921 411 S CB 0.121 63.589 63.200 0.448 0.000 0.789 411 S HN 0.482 nan 8.310 nan 0.000 0.497 412 E N 1.182 121.644 120.200 0.437 0.000 2.118 412 E HA -0.099 4.241 4.350 -0.016 0.000 0.195 412 E C 0.142 176.834 176.600 0.154 0.000 0.992 412 E CA 0.952 57.517 56.400 0.276 0.000 0.804 412 E CB 0.091 29.855 29.700 0.105 0.000 0.741 412 E HN 0.442 nan 8.360 nan 0.000 0.458 413 M N -1.638 118.009 119.600 0.080 0.000 2.508 413 M HA 0.373 4.843 4.480 -0.016 0.000 0.327 413 M C 0.814 177.112 176.300 -0.004 0.000 1.160 413 M CA 0.280 55.593 55.300 0.020 0.000 0.980 413 M CB 2.271 34.833 32.600 -0.063 0.000 1.693 413 M HN 0.151 nan 8.290 nan 0.000 0.452 414 G N 0.877 109.675 108.800 -0.003 0.000 2.382 414 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.259 414 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.259 414 G C 0.377 175.257 174.900 -0.033 0.000 1.009 414 G CA 0.353 45.436 45.100 -0.028 0.000 0.625 414 G HN 1.117 nan 8.290 nan 0.000 0.541 415 A N 0.080 122.877 122.820 -0.037 0.000 2.540 415 A HA 0.484 4.794 4.320 -0.016 0.000 0.239 415 A C 0.560 177.978 177.584 -0.276 0.000 1.061 415 A CA 0.605 52.528 52.037 -0.190 0.000 0.758 415 A CB 0.182 19.027 19.000 -0.259 0.000 0.991 415 A HN 0.426 nan 8.150 nan 0.000 0.502 416 N N 2.302 120.790 118.700 -0.352 0.000 2.976 416 N HA 0.357 5.087 4.740 -0.016 0.000 0.255 416 N C -1.445 173.943 175.510 -0.203 0.000 1.312 416 N CA -0.027 52.909 53.050 -0.191 0.000 0.897 416 N CB 0.036 38.483 38.487 -0.067 0.000 1.184 416 N HN 0.503 nan 8.380 nan 0.000 0.497 417 F N 0.282 120.340 119.950 0.180 0.000 2.371 417 F HA 0.374 4.889 4.527 -0.019 0.000 0.329 417 F C 1.560 177.474 175.800 0.189 0.000 1.107 417 F CA -0.955 57.191 58.000 0.243 0.000 1.137 417 F CB 1.025 40.234 39.000 0.348 0.000 1.214 417 F HN -0.006 nan 8.300 nan 0.000 0.536 418 R N 1.895 122.604 120.500 0.347 0.000 4.680 418 R HA 0.432 4.762 4.340 -0.016 0.000 0.222 418 R C -0.536 175.823 176.300 0.099 0.000 1.803 418 R CA -0.276 55.914 56.100 0.150 0.000 1.560 418 R CB -0.751 29.577 30.300 0.045 0.000 1.412 418 R HN 0.671 nan 8.270 nan 0.000 0.815 419 A N -1.275 121.674 122.820 0.215 0.000 2.269 419 A HA 0.627 4.937 4.320 -0.016 0.000 0.319 419 A C 1.079 178.747 177.584 0.141 0.000 1.110 419 A CA -0.200 51.941 52.037 0.174 0.000 0.847 419 A CB 1.109 20.296 19.000 0.312 0.000 1.161 419 A HN 0.490 nan 8.150 nan 0.000 0.497 420 G N -0.933 107.956 108.800 0.148 0.000 2.781 420 G HA2 0.362 4.312 3.960 -0.016 0.000 0.208 420 G HA3 0.362 4.312 3.960 -0.016 0.000 0.208 420 G C 0.551 175.578 174.900 0.212 0.000 1.099 420 G CA 0.197 45.419 45.100 0.202 0.000 0.776 420 G HN 0.784 nan 8.290 nan 0.000 0.532 421 R N -0.134 120.454 120.500 0.146 0.000 2.651 421 R HA 0.572 4.902 4.340 -0.016 0.000 0.278 421 R C -2.035 174.310 176.300 0.074 0.000 1.010 421 R CA -0.379 55.728 56.100 0.013 0.000 0.896 421 R CB 2.347 32.431 30.300 -0.361 0.000 1.211 421 R HN -0.089 nan 8.270 nan 0.000 0.456 422 V N 5.678 125.682 119.914 0.148 0.000 2.435 422 V HA 0.461 4.571 4.120 -0.016 0.000 0.290 422 V C 0.001 176.146 176.094 0.085 0.000 1.030 422 V CA -0.649 61.787 62.300 0.226 0.000 0.881 422 V CB 1.731 33.834 31.823 0.466 0.000 0.983 422 V HN 0.650 nan 8.190 nan 0.000 0.445 423 I N 4.134 124.712 120.570 0.014 0.000 2.339 423 I HA 0.419 4.579 4.170 -0.016 0.000 0.290 423 I C -0.770 175.322 176.117 -0.042 0.000 0.994 423 I CA -0.058 61.118 61.300 -0.206 0.000 1.191 423 I CB 1.533 39.130 38.000 -0.672 0.000 1.343 423 I HN 0.548 nan 8.210 nan 0.000 0.458 424 D N 8.652 129.013 120.400 -0.066 0.000 2.358 424 D HA 0.324 4.954 4.640 -0.016 0.000 0.253 424 D C -2.114 174.225 176.300 0.064 0.000 1.288 424 D CA -1.974 52.084 54.000 0.097 0.000 0.950 424 D CB 2.049 42.935 40.800 0.144 0.000 1.197 424 D HN 0.087 nan 8.370 nan 0.000 0.550 425 P HA 0.006 nan 4.420 nan 0.000 0.226 425 P C -0.135 177.238 177.300 0.120 0.000 1.153 425 P CA 0.341 63.509 63.100 0.113 0.000 0.777 425 P CB 0.204 32.005 31.700 0.168 0.000 0.794 426 R N -1.747 118.830 120.500 0.128 0.000 3.641 426 R HA -0.154 4.176 4.340 -0.016 0.000 0.286 426 R C -0.193 176.161 176.300 0.091 0.000 1.153 426 R CA 0.543 56.704 56.100 0.101 0.000 0.775 426 R CB -1.525 28.841 30.300 0.111 0.000 1.215 426 R HN 0.333 nan 8.270 nan 0.000 0.474 427 R N -0.048 120.512 120.500 0.101 0.000 2.807 427 R HA 0.726 5.056 4.340 -0.016 0.000 0.276 427 R C -0.148 176.206 176.300 0.089 0.000 0.979 427 R CA -0.070 56.083 56.100 0.087 0.000 0.928 427 R CB 2.229 32.579 30.300 0.085 0.000 1.191 427 R HN 0.361 nan 8.270 nan 0.000 0.471 428 C N -0.795 118.547 119.300 0.071 0.000 3.275 428 C HA 0.493 4.943 4.460 -0.016 0.000 0.345 428 C C -0.719 174.295 174.990 0.040 0.000 1.257 428 C CA -1.198 57.860 59.018 0.066 0.000 1.203 428 C CB 0.262 28.050 27.740 0.079 0.000 1.492 428 C HN 0.765 nan 8.230 nan 0.000 0.484 429 L N 2.064 123.301 121.223 0.023 0.000 2.418 429 L HA 0.616 4.946 4.340 -0.016 0.000 0.265 429 L C 0.205 177.052 176.870 -0.038 0.000 1.143 429 L CA 0.081 54.912 54.840 -0.014 0.000 0.809 429 L CB 0.891 42.934 42.059 -0.027 0.000 1.124 429 L HN 0.879 nan 8.230 nan 0.000 0.456 430 K N 3.802 124.139 120.400 -0.106 0.000 2.507 430 K HA 0.448 4.758 4.320 -0.016 0.000 0.251 430 K C -2.753 173.627 176.600 -0.366 0.000 0.943 430 K CA -1.696 54.451 56.287 -0.234 0.000 0.794 430 K CB 2.401 34.797 32.500 -0.173 0.000 1.188 430 K HN 0.132 nan 8.250 nan 0.000 0.428 431 P HA 0.075 nan 4.420 nan 0.000 0.276 431 P C -0.873 176.114 177.300 -0.522 0.000 1.243 431 P CA -0.357 62.468 63.100 -0.460 0.000 0.768 431 P CB 1.124 32.592 31.700 -0.387 0.000 0.856 432 V N 5.816 125.510 119.914 -0.366 0.000 2.531 432 V HA 0.312 4.422 4.120 -0.016 0.000 0.301 432 V C 0.526 176.443 176.094 -0.295 0.000 1.034 432 V CA -0.761 61.364 62.300 -0.293 0.000 0.865 432 V CB 1.991 33.692 31.823 -0.204 0.000 0.995 432 V HN 0.401 nan 8.190 nan 0.000 0.424 433 I N 5.607 126.014 120.570 -0.272 0.000 2.436 433 I HA 0.219 4.379 4.170 -0.016 0.000 0.289 433 I C -0.156 175.864 176.117 -0.163 0.000 1.083 433 I CA 0.144 61.263 61.300 -0.301 0.000 1.372 433 I CB 0.523 38.386 38.000 -0.227 0.000 1.408 433 I HN 0.349 nan 8.210 nan 0.000 0.516 434 L N 6.645 127.772 121.223 -0.160 0.000 2.292 434 L HA 0.300 4.630 4.340 -0.016 0.000 0.284 434 L C 1.022 177.887 176.870 -0.008 0.000 1.065 434 L CA -0.166 54.633 54.840 -0.070 0.000 0.806 434 L CB 1.333 43.354 42.059 -0.064 0.000 1.175 434 L HN 0.679 nan 8.230 nan 0.000 0.431 435 T N -3.626 110.940 114.554 0.020 0.000 3.040 435 T HA 0.046 4.386 4.350 -0.016 0.000 0.266 435 T C 0.323 175.052 174.700 0.049 0.000 1.005 435 T CA -0.432 61.702 62.100 0.056 0.000 0.906 435 T CB 0.039 68.946 68.868 0.065 0.000 1.082 435 T HN 0.363 nan 8.240 nan 0.000 0.531 436 D N 2.241 122.661 120.400 0.032 0.000 2.383 436 D HA 0.462 5.092 4.640 -0.016 0.000 0.245 436 D C 1.076 177.398 176.300 0.037 0.000 1.263 436 D CA 1.456 55.474 54.000 0.029 0.000 0.936 436 D CB -0.167 40.644 40.800 0.018 0.000 1.053 436 D HN 0.637 nan 8.370 nan 0.000 0.507 437 G N 4.408 113.235 108.800 0.045 0.000 2.615 437 G HA2 -0.199 3.751 3.960 -0.016 0.000 0.218 437 G HA3 -0.199 3.751 3.960 -0.016 0.000 0.218 437 G C -2.386 172.559 174.900 0.076 0.000 1.339 437 G CA -0.894 44.237 45.100 0.052 0.000 0.884 437 G HN 0.510 nan 8.290 nan 0.000 0.559 438 P HA 0.332 nan 4.420 nan 0.000 0.264 438 P C 0.057 177.458 177.300 0.167 0.000 1.193 438 P CA 0.226 63.401 63.100 0.124 0.000 0.763 438 P CB 0.700 32.463 31.700 0.105 0.000 0.810 439 E N 4.044 124.392 120.200 0.246 0.000 2.415 439 E HA 0.053 4.393 4.350 -0.016 0.000 0.263 439 E C 0.054 176.878 176.600 0.373 0.000 0.995 439 E CA -0.137 56.447 56.400 0.306 0.000 0.915 439 E CB 0.302 30.262 29.700 0.434 0.000 0.951 439 E HN 0.372 nan 8.360 nan 0.000 0.449 440 R N 0.947 121.466 120.500 0.032 0.000 2.716 440 R HA 0.502 4.833 4.340 -0.016 0.000 0.271 440 R C -1.717 174.223 176.300 -0.600 0.000 1.028 440 R CA -0.972 54.977 56.100 -0.253 0.000 0.883 440 R CB 1.005 31.315 30.300 0.016 0.000 1.250 440 R HN 0.201 nan 8.270 nan 0.000 0.465 441 V N 2.484 121.958 119.914 -0.732 0.000 2.384 441 V HA 0.448 4.558 4.120 -0.016 0.000 0.287 441 V C 0.394 176.285 176.094 -0.339 0.000 1.020 441 V CA -0.701 61.236 62.300 -0.605 0.000 0.850 441 V CB 0.989 32.390 31.823 -0.702 0.000 0.987 441 V HN 0.701 nan 8.190 nan 0.000 0.436 442 I N 2.338 122.747 120.570 -0.269 0.000 2.947 442 I HA 0.655 4.815 4.170 -0.016 0.000 0.314 442 I C -0.641 175.348 176.117 -0.214 0.000 1.028 442 I CA -0.953 60.231 61.300 -0.193 0.000 1.077 442 I CB 1.721 39.649 38.000 -0.120 0.000 1.274 442 I HN 0.355 nan 8.210 nan 0.000 0.485 443 L N 3.816 124.934 121.223 -0.175 0.000 2.287 443 L HA 0.588 4.918 4.340 -0.016 0.000 0.280 443 L C 0.337 177.139 176.870 -0.113 0.000 1.055 443 L CA -0.496 54.248 54.840 -0.160 0.000 0.863 443 L CB 0.977 42.949 42.059 -0.146 0.000 1.245 443 L HN 0.850 nan 8.230 nan 0.000 0.432 444 A N 2.830 125.575 122.820 -0.125 0.000 2.340 444 A HA 0.841 5.152 4.320 -0.016 0.000 0.268 444 A C 0.601 178.149 177.584 -0.060 0.000 1.100 444 A CA 0.590 52.576 52.037 -0.086 0.000 0.803 444 A CB 0.791 19.735 19.000 -0.095 0.000 1.043 444 A HN 0.851 nan 8.150 nan 0.000 0.488 445 G N 1.134 109.915 108.800 -0.031 0.000 2.293 445 G HA2 0.306 4.256 3.960 -0.016 0.000 0.282 445 G HA3 0.306 4.256 3.960 -0.016 0.000 0.282 445 G C -3.229 171.672 174.900 0.002 0.000 1.299 445 G CA -0.455 44.639 45.100 -0.010 0.000 1.018 445 G HN 0.812 nan 8.290 nan 0.000 0.478 446 P HA 0.589 nan 4.420 nan 0.000 0.276 446 P C -0.146 177.171 177.300 0.029 0.000 1.230 446 P CA -0.185 62.929 63.100 0.024 0.000 0.776 446 P CB 0.719 32.442 31.700 0.038 0.000 0.888 447 I N -0.006 120.583 120.570 0.031 0.000 2.797 447 I HA 0.693 4.853 4.170 -0.016 0.000 0.307 447 I C -2.793 173.354 176.117 0.049 0.000 1.033 447 I CA -3.516 57.805 61.300 0.036 0.000 1.071 447 I CB 1.663 39.680 38.000 0.027 0.000 1.255 447 I HN 0.061 nan 8.210 nan 0.000 0.445 448 P HA 0.071 nan 4.420 nan 0.000 0.266 448 P C -0.184 177.149 177.300 0.055 0.000 1.195 448 P CA -0.258 62.876 63.100 0.056 0.000 0.768 448 P CB 0.522 32.253 31.700 0.053 0.000 0.838 449 V N 0.431 120.375 119.914 0.051 0.000 3.319 449 V HA 0.362 4.472 4.120 -0.016 0.000 0.303 449 V C 0.498 176.610 176.094 0.029 0.000 1.094 449 V CA -0.332 61.994 62.300 0.044 0.000 1.106 449 V CB -0.229 31.610 31.823 0.027 0.000 1.099 449 V HN 0.675 nan 8.190 nan 0.000 0.476 450 T N -0.486 114.087 114.554 0.032 0.000 2.860 450 T HA 0.326 4.666 4.350 -0.016 0.000 0.299 450 T C -1.708 172.971 174.700 -0.034 0.000 1.045 450 T CA -0.897 61.216 62.100 0.021 0.000 1.071 450 T CB 0.632 69.533 68.868 0.054 0.000 0.985 450 T HN 0.623 nan 8.240 nan 0.000 0.537 451 P HA -0.072 nan 4.420 nan 0.000 0.216 451 P C 1.698 178.908 177.300 -0.150 0.000 1.150 451 P CA 1.479 64.505 63.100 -0.123 0.000 0.837 451 P CB -0.308 31.329 31.700 -0.105 0.000 0.786 452 A N -0.700 122.056 122.820 -0.107 0.000 1.883 452 A HA -0.216 4.094 4.320 -0.016 0.000 0.217 452 A C 2.424 179.914 177.584 -0.155 0.000 1.186 452 A CA 2.361 54.309 52.037 -0.148 0.000 0.624 452 A CB -1.607 17.330 19.000 -0.106 0.000 0.822 452 A HN 0.121 nan 8.150 nan 0.000 0.444 453 S N -0.468 115.181 115.700 -0.085 0.000 2.368 453 S HA -0.051 4.409 4.470 -0.016 0.000 0.225 453 S C 2.326 176.830 174.600 -0.159 0.000 1.030 453 S CA 1.260 59.410 58.200 -0.083 0.000 0.999 453 S CB -0.489 62.690 63.200 -0.034 0.000 0.844 453 S HN 0.811 nan 8.310 nan 0.000 0.459 454 A N 1.501 124.224 122.820 -0.161 0.000 1.902 454 A HA 0.059 4.369 4.320 -0.016 0.000 0.217 454 A C 2.354 179.752 177.584 -0.309 0.000 1.181 454 A CA 1.805 53.728 52.037 -0.190 0.000 0.623 454 A CB -1.128 17.751 19.000 -0.202 0.000 0.818 454 A HN 0.529 nan 8.150 nan 0.000 0.443 455 A N -1.186 121.440 122.820 -0.323 0.000 1.933 455 A HA -0.182 4.128 4.320 -0.016 0.000 0.218 455 A C 2.123 179.558 177.584 -0.250 0.000 1.175 455 A CA 1.671 53.510 52.037 -0.329 0.000 0.628 455 A CB -0.430 18.408 19.000 -0.271 0.000 0.814 455 A HN 0.523 nan 8.150 nan 0.000 0.444 456 Q N -0.217 119.459 119.800 -0.207 0.000 2.079 456 Q HA -0.125 4.205 4.340 -0.016 0.000 0.200 456 Q C 2.242 178.169 176.000 -0.122 0.000 0.974 456 Q CA 1.532 57.254 55.803 -0.136 0.000 0.840 456 Q CB -0.375 28.311 28.738 -0.088 0.000 0.898 456 Q HN 0.724 nan 8.270 nan 0.000 0.430 457 R N 0.301 120.657 120.500 -0.239 0.000 2.075 457 R HA -0.060 4.271 4.340 -0.016 0.000 0.232 457 R C 2.405 178.707 176.300 0.003 0.000 1.126 457 R CA 1.139 57.061 56.100 -0.296 0.000 0.963 457 R CB -0.280 29.644 30.300 -0.627 0.000 0.858 457 R HN 0.138 nan 8.270 nan 0.000 0.435 458 R N 0.602 120.960 120.500 -0.237 0.000 2.120 458 R HA -0.091 4.239 4.340 -0.016 0.000 0.234 458 R C 2.066 178.283 176.300 -0.137 0.000 1.123 458 R CA 1.536 57.357 56.100 -0.465 0.000 0.975 458 R CB -0.384 29.218 30.300 -1.165 0.000 0.866 458 R HN 0.315 nan 8.270 nan 0.000 0.446 459 G N 0.307 109.049 108.800 -0.097 0.000 2.625 459 G HA2 -0.180 3.770 3.960 -0.016 0.000 0.214 459 G HA3 -0.180 3.770 3.960 -0.016 0.000 0.214 459 G C 1.135 176.090 174.900 0.091 0.000 1.132 459 G CA -0.071 45.026 45.100 -0.005 0.000 0.782 459 G HN 0.180 nan 8.290 nan 0.000 0.538 460 R N -0.065 120.541 120.500 0.177 0.000 2.148 460 R HA 0.069 4.399 4.340 -0.016 0.000 0.223 460 R C 1.111 177.566 176.300 0.258 0.000 1.088 460 R CA 0.385 56.656 56.100 0.286 0.000 0.985 460 R CB -0.633 29.965 30.300 0.495 0.000 0.880 460 R HN 0.609 nan 8.270 nan 0.000 0.451 461 I N -4.934 115.762 120.570 0.209 0.000 3.133 461 I HA 0.661 4.821 4.170 -0.016 0.000 0.311 461 I C 1.015 177.207 176.117 0.125 0.000 1.072 461 I CA -0.835 60.574 61.300 0.181 0.000 1.015 461 I CB 0.975 39.094 38.000 0.199 0.000 1.233 461 I HN 0.145 nan 8.210 nan 0.000 0.473 462 G N 1.209 110.077 108.800 0.114 0.000 2.198 462 G HA2 -0.279 3.671 3.960 -0.016 0.000 0.260 462 G HA3 -0.279 3.671 3.960 -0.016 0.000 0.260 462 G C 0.893 175.843 174.900 0.083 0.000 1.025 462 G CA 0.726 45.878 45.100 0.086 0.000 0.769 462 G HN 0.780 nan 8.290 nan 0.000 0.507 463 R N -0.768 119.788 120.500 0.094 0.000 2.173 463 R HA 0.070 4.400 4.340 -0.016 0.000 0.208 463 R C 0.749 177.093 176.300 0.074 0.000 1.035 463 R CA 0.238 56.391 56.100 0.088 0.000 1.004 463 R CB 0.096 30.451 30.300 0.091 0.000 0.917 463 R HN 0.281 nan 8.270 nan 0.000 0.462 464 N N 1.787 120.529 118.700 0.070 0.000 2.439 464 N HA 0.083 4.814 4.740 -0.016 0.000 0.249 464 N C -1.859 173.680 175.510 0.048 0.000 1.003 464 N CA -2.115 50.968 53.050 0.055 0.000 0.942 464 N CB 1.558 40.076 38.487 0.051 0.000 1.115 464 N HN -0.105 nan 8.380 nan 0.000 0.505 465 P HA -0.109 nan 4.420 nan 0.000 0.220 465 P C 0.789 178.107 177.300 0.030 0.000 1.148 465 P CA 0.849 63.971 63.100 0.037 0.000 0.803 465 P CB 0.300 32.023 31.700 0.037 0.000 0.782 466 A N -0.485 122.351 122.820 0.028 0.000 2.015 466 A HA -0.138 4.172 4.320 -0.016 0.000 0.219 466 A C 1.633 179.231 177.584 0.022 0.000 1.163 466 A CA 0.840 52.890 52.037 0.022 0.000 0.646 466 A CB -0.932 18.079 19.000 0.018 0.000 0.806 466 A HN 0.245 nan 8.150 nan 0.000 0.448 467 Q N -0.129 119.688 119.800 0.029 0.000 2.372 467 Q HA 0.276 4.606 4.340 -0.016 0.000 0.259 467 Q C -0.159 175.865 176.000 0.040 0.000 0.993 467 Q CA -0.215 55.607 55.803 0.032 0.000 0.854 467 Q CB 0.811 29.571 28.738 0.036 0.000 1.231 467 Q HN 0.532 nan 8.270 nan 0.000 0.462 468 E N 1.710 121.931 120.200 0.035 0.000 2.452 468 E HA -0.047 4.293 4.350 -0.016 0.000 0.197 468 E C -0.389 176.236 176.600 0.042 0.000 1.022 468 E CA 0.352 56.773 56.400 0.034 0.000 0.890 468 E CB 0.629 30.343 29.700 0.024 0.000 0.918 468 E HN 0.611 nan 8.360 nan 0.000 0.496 469 D N 0.242 120.674 120.400 0.053 0.000 2.670 469 D HA 0.087 4.717 4.640 -0.016 0.000 0.255 469 D C -0.242 176.117 176.300 0.098 0.000 1.286 469 D CA -0.391 53.649 54.000 0.066 0.000 0.830 469 D CB -0.174 40.663 40.800 0.061 0.000 1.065 469 D HN -0.234 nan 8.370 nan 0.000 0.486 470 D N 1.043 121.502 120.400 0.099 0.000 2.378 470 D HA 0.205 4.835 4.640 -0.016 0.000 0.238 470 D C 0.213 176.583 176.300 0.116 0.000 1.180 470 D CA 0.422 54.497 54.000 0.124 0.000 0.895 470 D CB 0.773 41.645 40.800 0.121 0.000 1.192 470 D HN 0.158 nan 8.370 nan 0.000 0.438 471 Q N 0.154 120.022 119.800 0.113 0.000 2.372 471 Q HA 0.419 4.749 4.340 -0.016 0.000 0.273 471 Q C -1.371 174.729 176.000 0.166 0.000 1.078 471 Q CA -0.936 54.919 55.803 0.087 0.000 0.806 471 Q CB 2.573 31.294 28.738 -0.029 0.000 1.332 471 Q HN 0.477 nan 8.270 nan 0.000 0.435 472 Y N 1.511 121.848 120.300 0.061 0.000 2.376 472 Y HA 0.482 5.021 4.550 -0.018 0.000 0.326 472 Y C -1.561 174.431 175.900 0.155 0.000 0.970 472 Y CA -0.798 57.376 58.100 0.122 0.000 1.248 472 Y CB 0.983 39.549 38.460 0.177 0.000 1.117 472 Y HN 0.389 nan 8.280 nan 0.000 0.476 473 V N 8.671 128.414 119.914 -0.285 0.000 2.370 473 V HA 0.462 4.572 4.120 -0.016 0.000 0.283 473 V C -0.504 175.335 176.094 -0.425 0.000 1.023 473 V CA -0.587 61.496 62.300 -0.360 0.000 0.857 473 V CB 0.110 31.710 31.823 -0.371 0.000 0.985 473 V HN 0.629 nan 8.190 nan 0.000 0.443 474 F N 2.005 121.659 119.950 -0.495 0.000 2.620 474 F HA 0.890 5.407 4.527 -0.017 0.000 0.320 474 F C -0.347 175.349 175.800 -0.173 0.000 1.069 474 F CA -1.173 56.599 58.000 -0.380 0.000 0.953 474 F CB 2.095 40.854 39.000 -0.402 0.000 1.322 474 F HN 0.261 nan 8.300 nan 0.000 0.479 475 S N 1.142 116.835 115.700 -0.011 0.000 2.605 475 S HA 0.704 5.164 4.470 -0.016 0.000 0.308 475 S C -0.226 174.466 174.600 0.154 0.000 1.113 475 S CA 0.208 58.382 58.200 -0.044 0.000 1.049 475 S CB 0.536 63.725 63.200 -0.018 0.000 1.001 475 S HN 1.944 nan 8.310 nan 0.000 0.480 476 G N 4.124 113.016 108.800 0.154 0.000 2.829 476 G HA2 -0.138 3.812 3.960 -0.016 0.000 0.628 476 G HA3 -0.138 3.812 3.960 -0.016 0.000 0.628 476 G C -1.263 173.795 174.900 0.263 0.000 1.412 476 G CA -0.647 44.563 45.100 0.183 0.000 0.864 476 G HN 0.646 nan 8.290 nan 0.000 0.544 477 D N 1.605 122.105 120.400 0.167 0.000 2.264 477 D HA 0.532 5.162 4.640 -0.016 0.000 0.249 477 D C -1.335 175.005 176.300 0.067 0.000 1.070 477 D CA -0.507 53.565 54.000 0.119 0.000 0.912 477 D CB 1.165 42.020 40.800 0.092 0.000 1.193 477 D HN 0.365 nan 8.370 nan 0.000 0.427 478 P HA 0.199 nan 4.420 nan 0.000 0.273 478 P C -0.711 176.599 177.300 0.016 0.000 1.250 478 P CA -0.602 62.498 63.100 -0.001 0.000 0.793 478 P CB 0.792 32.457 31.700 -0.058 0.000 1.011 479 L N 0.743 121.980 121.223 0.024 0.000 2.406 479 L HA 0.339 4.670 4.340 -0.016 0.000 0.270 479 L C 1.255 178.149 176.870 0.040 0.000 0.982 479 L CA -0.281 54.579 54.840 0.033 0.000 0.843 479 L CB 1.059 43.144 42.059 0.042 0.000 1.225 479 L HN 0.309 nan 8.230 nan 0.000 0.412 480 K N 2.717 123.136 120.400 0.033 0.000 2.062 480 K HA 0.002 4.312 4.320 -0.016 0.000 0.205 480 K C 0.636 177.276 176.600 0.067 0.000 1.051 480 K CA 0.465 56.776 56.287 0.041 0.000 0.941 480 K CB 0.158 32.670 32.500 0.020 0.000 0.719 480 K HN 0.626 nan 8.250 nan 0.000 0.440 481 N N 2.565 121.299 118.700 0.056 0.000 2.406 481 N HA -0.079 4.651 4.740 -0.016 0.000 0.274 481 N C -1.045 174.528 175.510 0.106 0.000 1.249 481 N CA 0.394 53.482 53.050 0.063 0.000 0.951 481 N CB 0.610 39.120 38.487 0.037 0.000 1.241 481 N HN 0.242 nan 8.380 nan 0.000 0.485 482 D N 1.686 122.193 120.400 0.178 0.000 2.696 482 D HA 0.068 4.698 4.640 -0.016 0.000 0.269 482 D C 0.330 176.836 176.300 0.343 0.000 1.319 482 D CA -0.160 53.991 54.000 0.252 0.000 0.826 482 D CB -0.200 40.786 40.800 0.311 0.000 1.086 482 D HN 0.477 nan 8.370 nan 0.000 0.481 483 E N 0.579 120.897 120.200 0.197 0.000 2.274 483 E HA -0.122 4.218 4.350 -0.016 0.000 0.194 483 E C 0.818 177.525 176.600 0.177 0.000 0.996 483 E CA 1.055 57.546 56.400 0.153 0.000 0.840 483 E CB 0.246 29.950 29.700 0.008 0.000 0.772 483 E HN 0.393 nan 8.360 nan 0.000 0.491 484 D N -0.578 119.895 120.400 0.121 0.000 2.340 484 D HA -0.113 4.517 4.640 -0.016 0.000 0.220 484 D C 0.599 176.908 176.300 0.015 0.000 1.039 484 D CA 0.188 54.221 54.000 0.056 0.000 0.866 484 D CB -0.325 40.480 40.800 0.009 0.000 0.913 484 D HN 0.068 nan 8.370 nan 0.000 0.523 485 H N 0.951 119.979 119.070 -0.069 0.000 2.848 485 H HA 0.323 4.869 4.556 -0.017 0.000 0.341 485 H C 1.025 176.153 175.328 -0.334 0.000 1.060 485 H CA 0.528 56.386 56.048 -0.317 0.000 1.444 485 H CB 1.621 30.980 29.762 -0.671 0.000 1.446 485 H HN 0.050 nan 8.280 nan 0.000 0.583 486 A N 5.098 127.781 122.820 -0.227 0.000 2.121 486 A HA -0.163 4.147 4.320 -0.016 0.000 0.218 486 A C 2.022 179.611 177.584 0.008 0.000 1.154 486 A CA 1.347 53.319 52.037 -0.108 0.000 0.679 486 A CB -0.881 17.993 19.000 -0.211 0.000 0.795 486 A HN 0.966 nan 8.150 nan 0.000 0.458 487 H N -3.776 115.356 119.070 0.102 0.000 2.457 487 H HA -0.160 4.386 4.556 -0.016 0.000 0.294 487 H C 1.863 177.021 175.328 -0.284 0.000 1.064 487 H CA 1.004 56.908 56.048 -0.238 0.000 1.330 487 H CB -0.430 28.997 29.762 -0.560 0.000 1.395 487 H HN 0.710 nan 8.280 nan 0.000 0.541 488 W N 2.163 123.628 121.300 0.275 0.000 2.381 488 W HA -0.084 4.566 4.660 -0.016 0.000 0.301 488 W C 2.613 179.185 176.519 0.089 0.000 1.205 488 W CA 1.229 58.675 57.345 0.169 0.000 1.285 488 W CB -0.192 29.353 29.460 0.142 0.000 1.133 488 W HN 0.102 nan 8.180 nan 0.000 0.521 489 T N 0.147 114.857 114.554 0.260 0.000 2.777 489 T HA -0.166 4.174 4.350 -0.016 0.000 0.266 489 T C 1.349 176.018 174.700 -0.053 0.000 1.040 489 T CA 1.529 63.708 62.100 0.131 0.000 1.141 489 T CB -0.330 68.603 68.868 0.109 0.000 0.868 489 T HN 0.212 nan 8.240 nan 0.000 0.444 490 E N 1.138 121.319 120.200 -0.032 0.000 2.110 490 E HA -0.045 4.295 4.350 -0.016 0.000 0.193 490 E C 2.575 179.138 176.600 -0.062 0.000 0.988 490 E CA 0.861 57.212 56.400 -0.081 0.000 0.804 490 E CB -0.218 29.474 29.700 -0.013 0.000 0.745 490 E HN 0.470 nan 8.360 nan 0.000 0.458 491 A N 1.768 124.582 122.820 -0.010 0.000 1.908 491 A HA -0.218 4.093 4.320 -0.016 0.000 0.218 491 A C 2.046 179.654 177.584 0.041 0.000 1.181 491 A CA 1.299 53.344 52.037 0.013 0.000 0.627 491 A CB -0.237 18.791 19.000 0.047 0.000 0.818 491 A HN -0.033 nan 8.150 nan 0.000 0.445 492 K N -0.843 119.601 120.400 0.073 0.000 2.097 492 K HA -0.023 4.287 4.320 -0.016 0.000 0.206 492 K C 2.008 178.647 176.600 0.064 0.000 1.049 492 K CA 1.425 57.792 56.287 0.133 0.000 0.933 492 K CB -0.408 32.262 32.500 0.284 0.000 0.717 492 K HN 0.612 nan 8.250 nan 0.000 0.442 493 M N 0.315 119.767 119.600 -0.247 0.000 2.117 493 M HA -0.167 4.303 4.480 -0.016 0.000 0.262 493 M C 2.140 178.366 176.300 -0.123 0.000 1.065 493 M CA 1.456 56.453 55.300 -0.505 0.000 1.114 493 M CB -0.225 31.903 32.600 -0.786 0.000 1.361 493 M HN 0.031 nan 8.290 nan 0.000 0.408 494 L N -0.746 120.496 121.223 0.031 0.000 2.005 494 L HA -0.204 4.127 4.340 -0.016 0.000 0.207 494 L C 2.432 179.344 176.870 0.069 0.000 1.072 494 L CA 0.721 55.643 54.840 0.136 0.000 0.744 494 L CB -0.722 41.378 42.059 0.068 0.000 0.895 494 L HN 0.258 nan 8.230 nan 0.000 0.433 495 L N 0.209 121.454 121.223 0.037 0.000 2.079 495 L HA -0.246 4.085 4.340 -0.016 0.000 0.210 495 L C 1.809 178.664 176.870 -0.024 0.000 1.081 495 L CA 1.796 56.649 54.840 0.022 0.000 0.752 495 L CB -0.691 41.399 42.059 0.052 0.000 0.896 495 L HN 0.208 nan 8.230 nan 0.000 0.433 496 D N -0.414 119.984 120.400 -0.003 0.000 2.403 496 D HA -0.100 4.530 4.640 -0.016 0.000 0.227 496 D C 0.891 177.133 176.300 -0.096 0.000 0.995 496 D CA 0.704 54.681 54.000 -0.038 0.000 0.928 496 D CB -0.130 40.699 40.800 0.048 0.000 0.887 496 D HN 0.472 nan 8.370 nan 0.000 0.529 497 N N -0.311 118.353 118.700 -0.061 0.000 2.241 497 N HA 0.150 4.880 4.740 -0.016 0.000 0.238 497 N C -0.221 175.303 175.510 0.023 0.000 1.244 497 N CA -0.109 52.955 53.050 0.024 0.000 0.880 497 N CB 1.777 40.360 38.487 0.160 0.000 1.179 497 N HN 0.147 nan 8.380 nan 0.000 0.513 498 I N 1.093 121.575 120.570 -0.146 0.000 2.412 498 I HA 0.328 4.488 4.170 -0.016 0.000 0.296 498 I C -0.980 175.008 176.117 -0.215 0.000 0.987 498 I CA -0.646 60.617 61.300 -0.062 0.000 1.180 498 I CB 0.996 38.977 38.000 -0.031 0.000 1.340 498 I HN -0.122 nan 8.210 nan 0.000 0.455 499 Y N 3.021 123.374 120.300 0.089 0.000 2.499 499 Y HA 0.367 4.907 4.550 -0.016 0.000 0.347 499 Y C 0.513 176.512 175.900 0.165 0.000 0.987 499 Y CA -0.689 57.474 58.100 0.106 0.000 1.044 499 Y CB 2.024 40.525 38.460 0.068 0.000 1.245 499 Y HN 0.354 nan 8.280 nan 0.000 0.461 500 T N 2.761 117.494 114.554 0.298 0.000 2.882 500 T HA 0.175 4.516 4.350 -0.016 0.000 0.287 500 T C -1.702 173.116 174.700 0.196 0.000 1.014 500 T CA -1.848 60.397 62.100 0.241 0.000 1.049 500 T CB 0.774 69.706 68.868 0.107 0.000 1.001 500 T HN 0.422 nan 8.240 nan 0.000 0.525 501 P HA -0.035 nan 4.420 nan 0.000 0.221 501 P C 0.704 178.050 177.300 0.076 0.000 1.145 501 P CA 0.948 64.111 63.100 0.104 0.000 0.795 501 P CB 0.203 31.954 31.700 0.086 0.000 0.775 502 E N -1.962 118.284 120.200 0.077 0.000 2.371 502 E HA 0.186 4.527 4.350 -0.016 0.000 0.194 502 E C 1.581 178.224 176.600 0.072 0.000 1.012 502 E CA 0.915 57.350 56.400 0.058 0.000 0.860 502 E CB -0.550 29.177 29.700 0.045 0.000 0.811 502 E HN 0.214 nan 8.360 nan 0.000 0.502 503 G N -0.116 108.754 108.800 0.116 0.000 2.211 503 G HA2 -0.189 3.761 3.960 -0.016 0.000 0.201 503 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.201 503 G C 0.137 175.177 174.900 0.232 0.000 0.997 503 G CA -0.175 45.017 45.100 0.153 0.000 0.652 503 G HN 0.125 nan 8.290 nan 0.000 0.500 504 I N 2.364 123.030 120.570 0.160 0.000 2.556 504 I HA 0.252 4.412 4.170 -0.016 0.000 0.284 504 I C 0.924 177.098 176.117 0.095 0.000 1.114 504 I CA -0.534 60.835 61.300 0.115 0.000 1.418 504 I CB 0.858 38.892 38.000 0.056 0.000 1.394 504 I HN 0.049 nan 8.210 nan 0.000 0.552 505 I N 8.593 129.164 120.570 0.001 0.000 2.396 505 I HA 0.244 4.404 4.170 -0.016 0.000 0.289 505 I C -1.969 174.114 176.117 -0.058 0.000 1.056 505 I CA -1.786 59.415 61.300 -0.164 0.000 1.365 505 I CB 1.036 38.862 38.000 -0.290 0.000 1.407 505 I HN 0.310 nan 8.210 nan 0.000 0.509 506 P HA 0.041 nan 4.420 nan 0.000 0.268 506 P C -0.513 176.801 177.300 0.024 0.000 1.208 506 P CA 0.087 63.200 63.100 0.021 0.000 0.777 506 P CB 0.451 32.202 31.700 0.084 0.000 0.875 507 T N 1.695 116.274 114.554 0.043 0.000 2.895 507 T HA 0.424 4.764 4.350 -0.016 0.000 0.283 507 T C -0.038 174.719 174.700 0.095 0.000 1.014 507 T CA -0.841 61.289 62.100 0.051 0.000 1.037 507 T CB 0.091 68.980 68.868 0.034 0.000 1.006 507 T HN 0.128 nan 8.240 nan 0.000 0.468 508 L N 4.179 125.462 121.223 0.100 0.000 2.514 508 L HA 0.205 4.535 4.340 -0.016 0.000 0.280 508 L C 0.615 177.601 176.870 0.195 0.000 1.223 508 L CA -0.548 54.383 54.840 0.152 0.000 0.864 508 L CB 0.003 42.141 42.059 0.131 0.000 1.118 508 L HN 0.656 nan 8.230 nan 0.000 0.494 509 F N 2.813 122.826 119.950 0.105 0.000 2.604 509 F HA -0.014 4.503 4.527 -0.016 0.000 0.393 509 F C 1.468 177.317 175.800 0.082 0.000 1.043 509 F CA 0.309 58.382 58.000 0.122 0.000 1.227 509 F CB 0.313 39.437 39.000 0.205 0.000 1.016 509 F HN 0.641 nan 8.300 nan 0.000 0.556 510 G N 6.373 114.949 108.800 -0.373 0.000 2.833 510 G HA2 -0.326 3.624 3.960 -0.016 0.000 0.226 510 G HA3 -0.326 3.624 3.960 -0.016 0.000 0.226 510 G C -0.783 173.861 174.900 -0.426 0.000 1.228 510 G CA 1.072 45.930 45.100 -0.405 0.000 0.779 510 G HN 0.634 nan 8.290 nan 0.000 0.651 511 P HA 0.034 nan 4.420 nan 0.000 0.229 511 P C 1.029 178.182 177.300 -0.245 0.000 1.150 511 P CA 1.189 64.072 63.100 -0.361 0.000 0.765 511 P CB 0.057 31.553 31.700 -0.341 0.000 0.783 512 E N -1.673 118.403 120.200 -0.207 0.000 2.538 512 E HA 0.121 4.461 4.350 -0.016 0.000 0.207 512 E C 0.384 176.893 176.600 -0.152 0.000 1.002 512 E CA -0.261 56.058 56.400 -0.136 0.000 0.952 512 E CB 0.282 30.079 29.700 0.162 0.000 1.031 512 E HN 0.250 nan 8.360 nan 0.000 0.476 513 R N 1.418 121.832 120.500 -0.142 0.000 2.531 513 R HA 0.096 4.426 4.340 -0.016 0.000 0.273 513 R C 0.063 176.274 176.300 -0.148 0.000 1.070 513 R CA -0.277 55.761 56.100 -0.103 0.000 1.112 513 R CB 0.467 30.718 30.300 -0.082 0.000 1.049 513 R HN -0.038 nan 8.270 nan 0.000 0.508 514 E N 1.023 121.158 120.200 -0.108 0.000 2.440 514 E HA -0.243 4.097 4.350 -0.016 0.000 0.246 514 E C 0.069 176.556 176.600 -0.188 0.000 1.165 514 E CA 0.712 57.043 56.400 -0.115 0.000 0.726 514 E CB -0.848 28.792 29.700 -0.100 0.000 1.271 514 E HN 0.560 nan 8.360 nan 0.000 0.397 515 K N -0.364 119.871 120.400 -0.276 0.000 2.243 515 K HA 0.031 4.341 4.320 -0.016 0.000 0.201 515 K C 1.272 177.740 176.600 -0.220 0.000 1.051 515 K CA 1.347 57.350 56.287 -0.474 0.000 0.970 515 K CB 0.371 32.192 32.500 -1.132 0.000 0.755 515 K HN 0.522 nan 8.250 nan 0.000 0.465 516 T N -1.648 112.870 114.554 -0.060 0.000 2.900 516 T HA 0.377 4.718 4.350 -0.016 0.000 0.303 516 T C -0.852 173.861 174.700 0.021 0.000 1.142 516 T CA -1.020 61.096 62.100 0.027 0.000 1.007 516 T CB 1.774 70.720 68.868 0.130 0.000 1.156 516 T HN -0.132 nan 8.240 nan 0.000 0.490 517 Q N 1.387 121.198 119.800 0.020 0.000 2.678 517 Q HA 0.628 4.958 4.340 -0.016 0.000 0.222 517 Q C -0.242 175.760 176.000 0.003 0.000 1.281 517 Q CA -0.398 55.406 55.803 0.001 0.000 0.994 517 Q CB 0.358 29.093 28.738 -0.006 0.000 1.452 517 Q HN 0.860 nan 8.270 nan 0.000 0.570 518 A N 2.254 125.072 122.820 -0.005 0.000 2.330 518 A HA 0.628 4.938 4.320 -0.016 0.000 0.327 518 A C -0.475 177.042 177.584 -0.112 0.000 1.155 518 A CA -0.829 51.167 52.037 -0.069 0.000 0.803 518 A CB 0.600 19.582 19.000 -0.030 0.000 1.208 518 A HN 0.624 nan 8.150 nan 0.000 0.477 519 I N 1.352 121.821 120.570 -0.168 0.000 2.813 519 I HA -0.010 4.150 4.170 -0.016 0.000 0.287 519 I C 0.147 176.175 176.117 -0.148 0.000 1.196 519 I CA 0.209 61.425 61.300 -0.140 0.000 1.421 519 I CB 0.233 38.148 38.000 -0.141 0.000 1.365 519 I HN 0.481 nan 8.210 nan 0.000 0.591 520 D N 4.872 125.215 120.400 -0.095 0.000 2.451 520 D HA 0.251 4.881 4.640 -0.016 0.000 0.254 520 D C 1.054 177.298 176.300 -0.094 0.000 1.204 520 D CA 1.438 55.392 54.000 -0.077 0.000 0.896 520 D CB 0.378 41.149 40.800 -0.049 0.000 1.136 520 D HN 0.847 nan 8.370 nan 0.000 0.499 521 G N 3.156 111.895 108.800 -0.101 0.000 2.143 521 G HA2 -0.361 3.589 3.960 -0.016 0.000 0.248 521 G HA3 -0.361 3.589 3.960 -0.016 0.000 0.248 521 G C 0.938 175.750 174.900 -0.147 0.000 0.991 521 G CA 0.645 45.690 45.100 -0.091 0.000 0.689 521 G HN 0.630 nan 8.290 nan 0.000 0.522 522 E N -0.680 119.341 120.200 -0.299 0.000 2.274 522 E HA 0.095 4.435 4.350 -0.016 0.000 0.194 522 E C 1.366 177.674 176.600 -0.486 0.000 0.996 522 E CA 0.783 56.915 56.400 -0.447 0.000 0.840 522 E CB -0.173 29.146 29.700 -0.635 0.000 0.772 522 E HN 0.494 nan 8.360 nan 0.000 0.491 523 F N 1.056 120.929 119.950 -0.128 0.000 2.639 523 F HA 0.341 4.858 4.527 -0.016 0.000 0.302 523 F C 0.808 176.563 175.800 -0.075 0.000 1.097 523 F CA -0.599 57.267 58.000 -0.224 0.000 1.294 523 F CB 0.051 38.728 39.000 -0.539 0.000 1.027 523 F HN -0.165 nan 8.300 nan 0.000 0.550 524 R N 1.694 122.244 120.500 0.084 0.000 2.537 524 R HA 0.372 4.702 4.340 -0.016 0.000 0.280 524 R C -0.959 175.403 176.300 0.103 0.000 1.058 524 R CA 0.159 56.309 56.100 0.084 0.000 1.057 524 R CB 0.314 30.652 30.300 0.065 0.000 0.973 524 R HN 0.213 nan 8.270 nan 0.000 0.438 525 L N 4.455 125.737 121.223 0.097 0.000 2.365 525 L HA 0.527 4.857 4.340 -0.016 0.000 0.273 525 L C -0.208 176.706 176.870 0.073 0.000 1.000 525 L CA -1.165 53.709 54.840 0.056 0.000 0.819 525 L CB 1.823 43.884 42.059 0.003 0.000 1.284 525 L HN 0.473 nan 8.230 nan 0.000 0.418 526 R N 1.369 121.894 120.500 0.042 0.000 2.368 526 R HA 0.531 4.861 4.340 -0.016 0.000 0.302 526 R C 0.754 177.070 176.300 0.028 0.000 1.002 526 R CA 0.252 56.375 56.100 0.038 0.000 0.929 526 R CB 1.184 31.499 30.300 0.024 0.000 1.073 526 R HN 0.852 nan 8.270 nan 0.000 0.464 527 G N 2.912 111.725 108.800 0.022 0.000 2.699 527 G HA2 -0.413 3.537 3.960 -0.016 0.000 0.347 527 G HA3 -0.413 3.537 3.960 -0.016 0.000 0.347 527 G C 0.974 175.890 174.900 0.027 0.000 1.225 527 G CA 0.714 45.822 45.100 0.015 0.000 0.973 527 G HN 0.650 nan 8.290 nan 0.000 0.551 528 E N 0.611 120.825 120.200 0.024 0.000 2.153 528 E HA -0.122 4.219 4.350 -0.016 0.000 0.194 528 E C 2.793 179.417 176.600 0.040 0.000 0.988 528 E CA 1.488 57.907 56.400 0.031 0.000 0.811 528 E CB -0.160 29.557 29.700 0.029 0.000 0.746 528 E HN 0.732 nan 8.360 nan 0.000 0.466 529 Q N 0.133 119.949 119.800 0.028 0.000 2.119 529 Q HA -0.137 4.193 4.340 -0.016 0.000 0.201 529 Q C 2.280 178.320 176.000 0.066 0.000 0.972 529 Q CA 0.996 56.808 55.803 0.015 0.000 0.847 529 Q CB -0.128 28.588 28.738 -0.036 0.000 0.903 529 Q HN 0.109 nan 8.270 nan 0.000 0.433 530 R N 0.856 121.408 120.500 0.088 0.000 2.073 530 R HA -0.159 4.171 4.340 -0.016 0.000 0.234 530 R C 2.098 178.497 176.300 0.165 0.000 1.134 530 R CA 1.118 57.316 56.100 0.164 0.000 0.952 530 R CB 0.071 30.459 30.300 0.147 0.000 0.850 530 R HN -0.030 nan 8.270 nan 0.000 0.433 531 K N 0.020 120.476 120.400 0.093 0.000 2.020 531 K HA -0.134 4.176 4.320 -0.016 0.000 0.212 531 K C 1.994 178.626 176.600 0.054 0.000 1.050 531 K CA 2.291 58.610 56.287 0.054 0.000 0.929 531 K CB -0.651 31.871 32.500 0.037 0.000 0.714 531 K HN 0.265 nan 8.250 nan 0.000 0.443 532 T N 1.296 115.903 114.554 0.088 0.000 2.708 532 T HA -0.147 4.193 4.350 -0.016 0.000 0.266 532 T C 1.586 176.368 174.700 0.135 0.000 1.037 532 T CA 1.270 63.440 62.100 0.117 0.000 1.146 532 T CB -0.444 68.499 68.868 0.126 0.000 0.865 532 T HN 0.207 nan 8.240 nan 0.000 0.435 533 F N 2.387 122.323 119.950 -0.023 0.000 2.063 533 F HA -0.212 4.306 4.527 -0.016 0.000 0.298 533 F C 2.240 178.023 175.800 -0.029 0.000 1.109 533 F CA 1.053 59.028 58.000 -0.041 0.000 1.212 533 F CB -0.976 38.008 39.000 -0.026 0.000 0.973 533 F HN -0.044 nan 8.300 nan 0.000 0.480 534 V N 0.158 119.960 119.914 -0.187 0.000 2.343 534 V HA -0.287 3.823 4.120 -0.016 0.000 0.247 534 V C 2.387 178.333 176.094 -0.246 0.000 1.051 534 V CA 2.187 64.298 62.300 -0.314 0.000 1.036 534 V CB -0.824 30.911 31.823 -0.148 0.000 0.654 534 V HN 0.413 nan 8.190 nan 0.000 0.451 535 E N -0.086 120.011 120.200 -0.172 0.000 2.150 535 E HA -0.172 4.168 4.350 -0.016 0.000 0.193 535 E C 2.162 178.639 176.600 -0.206 0.000 0.985 535 E CA 0.900 57.143 56.400 -0.262 0.000 0.814 535 E CB -0.088 29.404 29.700 -0.347 0.000 0.752 535 E HN 0.560 nan 8.360 nan 0.000 0.466 536 L N -0.080 121.137 121.223 -0.010 0.000 2.141 536 L HA -0.140 4.190 4.340 -0.016 0.000 0.209 536 L C 2.424 179.286 176.870 -0.013 0.000 1.094 536 L CA 0.818 55.753 54.840 0.158 0.000 0.763 536 L CB -0.145 42.001 42.059 0.145 0.000 0.908 536 L HN 0.278 nan 8.230 nan 0.000 0.437 537 M N -0.648 118.851 119.600 -0.168 0.000 2.160 537 M HA -0.109 4.362 4.480 -0.016 0.000 0.264 537 M C 2.442 178.666 176.300 -0.126 0.000 1.073 537 M CA 1.551 56.737 55.300 -0.190 0.000 1.142 537 M CB -0.234 32.165 32.600 -0.335 0.000 1.358 537 M HN 0.203 nan 8.290 nan 0.000 0.422 538 R N -0.269 120.146 120.500 -0.142 0.000 2.080 538 R HA 0.058 4.388 4.340 -0.016 0.000 0.222 538 R C 2.095 178.358 176.300 -0.061 0.000 1.107 538 R CA 0.870 56.907 56.100 -0.105 0.000 0.980 538 R CB -0.298 29.930 30.300 -0.121 0.000 0.879 538 R HN 0.167 nan 8.270 nan 0.000 0.439 539 R N 0.147 120.596 120.500 -0.086 0.000 2.140 539 R HA 0.109 4.439 4.340 -0.016 0.000 0.213 539 R C 2.161 178.588 176.300 0.211 0.000 1.059 539 R CA 1.214 57.303 56.100 -0.019 0.000 1.000 539 R CB 0.094 30.223 30.300 -0.286 0.000 0.910 539 R HN 0.508 nan 8.270 nan 0.000 0.455 540 G N 0.523 109.482 108.800 0.265 0.000 2.683 540 G HA2 -0.104 3.846 3.960 -0.016 0.000 0.213 540 G HA3 -0.104 3.846 3.960 -0.016 0.000 0.213 540 G C -0.079 174.855 174.900 0.056 0.000 1.142 540 G CA 0.054 45.341 45.100 0.310 0.000 0.793 540 G HN 0.243 nan 8.290 nan 0.000 0.534 541 D N -0.454 119.964 120.400 0.029 0.000 2.772 541 D HA -0.147 4.484 4.640 -0.016 0.000 0.233 541 D C 0.219 176.492 176.300 -0.044 0.000 1.143 541 D CA 0.647 54.644 54.000 -0.005 0.000 0.700 541 D CB -1.644 39.176 40.800 0.033 0.000 1.076 541 D HN 0.320 nan 8.370 nan 0.000 0.430 542 L N -0.361 120.814 121.223 -0.080 0.000 2.322 542 L HA 0.427 4.757 4.340 -0.016 0.000 0.279 542 L C -1.791 175.039 176.870 -0.067 0.000 1.036 542 L CA -1.909 52.878 54.840 -0.089 0.000 0.807 542 L CB 0.874 42.860 42.059 -0.121 0.000 1.226 542 L HN -0.340 nan 8.230 nan 0.000 0.433 543 P HA -0.038 nan 4.420 nan 0.000 0.269 543 P C 0.961 178.272 177.300 0.019 0.000 1.211 543 P CA -0.268 62.824 63.100 -0.013 0.000 0.781 543 P CB 0.604 32.312 31.700 0.015 0.000 0.877 544 V N 0.417 120.351 119.914 0.034 0.000 2.287 544 V HA -0.240 3.870 4.120 -0.016 0.000 0.248 544 V C 1.917 178.124 176.094 0.189 0.000 1.053 544 V CA 1.959 64.322 62.300 0.104 0.000 1.027 544 V CB -1.474 30.396 31.823 0.080 0.000 0.646 544 V HN 0.709 nan 8.190 nan 0.000 0.447 545 W N 0.360 121.634 121.300 -0.043 0.000 2.333 545 W HA -0.221 4.429 4.660 -0.016 0.000 0.316 545 W C 2.232 178.698 176.519 -0.088 0.000 1.215 545 W CA 1.935 59.233 57.345 -0.077 0.000 1.278 545 W CB -0.375 29.025 29.460 -0.099 0.000 1.154 545 W HN 0.192 nan 8.180 nan 0.000 0.486 546 L N 0.712 121.985 121.223 0.084 0.000 2.017 546 L HA -0.180 4.150 4.340 -0.016 0.000 0.208 546 L C 2.553 179.185 176.870 -0.396 0.000 1.073 546 L CA 2.594 57.306 54.840 -0.213 0.000 0.745 546 L CB -1.320 40.778 42.059 0.064 0.000 0.894 546 L HN -0.081 nan 8.230 nan 0.000 0.432 547 S N -1.412 114.205 115.700 -0.139 0.000 2.365 547 S HA -0.287 4.173 4.470 -0.016 0.000 0.225 547 S C 1.875 176.485 174.600 0.016 0.000 1.039 547 S CA 1.827 60.007 58.200 -0.034 0.000 1.033 547 S CB -0.713 62.508 63.200 0.036 0.000 0.887 547 S HN 0.636 nan 8.310 nan 0.000 0.447 548 Y N 2.393 122.621 120.300 -0.120 0.000 2.200 548 Y HA -0.106 4.434 4.550 -0.016 0.000 0.290 548 Y C 2.151 177.639 175.900 -0.685 0.000 1.137 548 Y CA 1.444 59.256 58.100 -0.480 0.000 1.163 548 Y CB -0.176 37.900 38.460 -0.639 0.000 0.988 548 Y HN -0.017 nan 8.280 nan 0.000 0.518 549 K N -0.116 119.652 120.400 -1.052 0.000 2.032 549 K HA -0.142 4.168 4.320 -0.016 0.000 0.209 549 K C 2.142 177.738 176.600 -1.674 0.000 1.048 549 K CA 1.603 56.959 56.287 -1.550 0.000 0.927 549 K CB -0.938 30.210 32.500 -2.254 0.000 0.712 549 K HN 0.310 nan 8.250 nan 0.000 0.441 550 V N 1.529 120.549 119.914 -1.489 0.000 2.237 550 V HA -0.248 3.862 4.120 -0.016 0.000 0.245 550 V C 2.539 178.255 176.094 -0.630 0.000 1.046 550 V CA 2.042 63.650 62.300 -1.154 0.000 1.007 550 V CB -0.959 30.225 31.823 -1.065 0.000 0.638 550 V HN 0.310 nan 8.190 nan 0.000 0.445 551 A N 1.042 123.575 122.820 -0.477 0.000 1.892 551 A HA -0.261 4.049 4.320 -0.016 0.000 0.218 551 A C 2.465 179.832 177.584 -0.360 0.000 1.188 551 A CA 2.728 54.594 52.037 -0.284 0.000 0.631 551 A CB -0.979 17.943 19.000 -0.129 0.000 0.822 551 A HN 0.732 nan 8.150 nan 0.000 0.447 552 S N -0.482 114.845 115.700 -0.622 0.000 2.547 552 S HA 0.270 4.731 4.470 -0.016 0.000 0.235 552 S C 1.643 176.048 174.600 -0.325 0.000 0.980 552 S CA 0.930 58.796 58.200 -0.557 0.000 0.941 552 S CB -0.323 62.307 63.200 -0.950 0.000 0.763 552 S HN 0.885 nan 8.310 nan 0.000 0.532 553 A N 0.985 123.634 122.820 -0.285 0.000 2.169 553 A HA 0.557 4.867 4.320 -0.016 0.000 0.212 553 A C 1.772 179.336 177.584 -0.033 0.000 1.153 553 A CA 0.509 52.502 52.037 -0.074 0.000 0.756 553 A CB -0.970 18.088 19.000 0.097 0.000 0.813 553 A HN 1.500 nan 8.150 nan 0.000 0.471 554 G N -0.950 107.807 108.800 -0.072 0.000 2.132 554 G HA2 -0.193 3.757 3.960 -0.016 0.000 0.234 554 G HA3 -0.193 3.757 3.960 -0.016 0.000 0.234 554 G C 0.019 174.928 174.900 0.015 0.000 0.989 554 G CA 0.137 45.223 45.100 -0.023 0.000 0.676 554 G HN 0.431 nan 8.290 nan 0.000 0.522 555 I N 2.203 122.780 120.570 0.013 0.000 2.428 555 I HA 0.399 4.559 4.170 -0.016 0.000 0.289 555 I C 1.265 177.431 176.117 0.081 0.000 1.019 555 I CA -0.114 61.229 61.300 0.072 0.000 1.351 555 I CB 1.412 39.473 38.000 0.102 0.000 1.412 555 I HN 0.340 nan 8.210 nan 0.000 0.513 556 S N 4.817 120.585 115.700 0.113 0.000 2.601 556 S HA 0.102 4.562 4.470 -0.016 0.000 0.271 556 S C 0.881 175.601 174.600 0.200 0.000 1.305 556 S CA -0.546 57.739 58.200 0.142 0.000 1.022 556 S CB 0.779 64.051 63.200 0.119 0.000 0.940 556 S HN 0.652 nan 8.310 nan 0.000 0.525 557 Y N 2.226 122.599 120.300 0.122 0.000 2.139 557 Y HA -0.209 4.331 4.550 -0.016 0.000 0.282 557 Y C 1.898 177.898 175.900 0.167 0.000 1.179 557 Y CA 1.997 60.200 58.100 0.173 0.000 1.161 557 Y CB -0.248 38.294 38.460 0.137 0.000 0.970 557 Y HN 0.720 nan 8.280 nan 0.000 0.511 558 K N -0.267 120.119 120.400 -0.024 0.000 2.426 558 K HA -0.036 4.274 4.320 -0.016 0.000 0.193 558 K C -0.060 176.474 176.600 -0.110 0.000 1.028 558 K CA 0.428 56.620 56.287 -0.158 0.000 1.047 558 K CB 0.052 32.550 32.500 -0.004 0.000 0.821 558 K HN 0.139 nan 8.250 nan 0.000 0.513 559 D N 1.284 121.687 120.400 0.005 0.000 2.441 559 D HA 0.046 4.676 4.640 -0.016 0.000 0.221 559 D C 0.445 176.807 176.300 0.102 0.000 1.156 559 D CA -0.093 53.943 54.000 0.060 0.000 0.896 559 D CB 0.612 41.484 40.800 0.120 0.000 1.028 559 D HN -0.161 nan 8.370 nan 0.000 0.509 560 R N 2.767 123.234 120.500 -0.054 0.000 2.334 560 R HA 0.021 4.351 4.340 -0.016 0.000 0.220 560 R C 1.448 177.617 176.300 -0.218 0.000 0.917 560 R CA -0.051 55.899 56.100 -0.251 0.000 1.073 560 R CB -0.200 29.870 30.300 -0.382 0.000 1.056 560 R HN 0.620 nan 8.270 nan 0.000 0.506 561 E N 1.287 121.520 120.200 0.056 0.000 2.171 561 E HA -0.197 4.143 4.350 -0.016 0.000 0.197 561 E C 1.369 178.034 176.600 0.108 0.000 0.997 561 E CA 1.415 57.914 56.400 0.166 0.000 0.810 561 E CB -0.077 29.715 29.700 0.154 0.000 0.738 561 E HN 0.523 nan 8.360 nan 0.000 0.467 562 W N -0.272 121.076 121.300 0.079 0.000 2.421 562 W HA -0.118 4.532 4.660 -0.017 0.000 0.270 562 W C 1.383 177.888 176.519 -0.023 0.000 1.233 562 W CA 0.421 57.805 57.345 0.066 0.000 1.226 562 W CB -1.134 28.476 29.460 0.250 0.000 1.121 562 W HN 0.094 nan 8.180 nan 0.000 0.579 563 C N 0.640 119.318 119.300 -1.036 0.000 2.449 563 C HA -0.069 4.381 4.460 -0.016 0.000 0.283 563 C C 1.883 176.235 174.990 -1.064 0.000 1.453 563 C CA 0.689 58.926 59.018 -1.303 0.000 1.779 563 C CB -1.860 24.791 27.740 -1.815 0.000 1.779 563 C HN 0.304 nan 8.230 nan 0.000 0.546 564 F N -0.731 119.116 119.950 -0.170 0.000 2.831 564 F HA 0.126 4.643 4.527 -0.016 0.000 0.334 564 F C 1.963 177.722 175.800 -0.067 0.000 1.071 564 F CA 0.422 58.352 58.000 -0.117 0.000 1.172 564 F CB -0.709 38.205 39.000 -0.142 0.000 1.054 564 F HN 0.072 nan 8.300 nan 0.000 0.572 565 T N -1.892 112.713 114.554 0.085 0.000 3.186 565 T HA 0.411 4.752 4.350 -0.016 0.000 0.257 565 T C 1.032 175.726 174.700 -0.010 0.000 1.029 565 T CA -0.010 62.118 62.100 0.047 0.000 0.916 565 T CB -0.380 68.518 68.868 0.051 0.000 1.041 565 T HN 0.112 nan 8.240 nan 0.000 0.562 566 G N 1.951 110.741 108.800 -0.017 0.000 2.636 566 G HA2 0.409 4.359 3.960 -0.016 0.000 0.246 566 G HA3 0.409 4.359 3.960 -0.016 0.000 0.246 566 G C 0.058 174.939 174.900 -0.031 0.000 1.216 566 G CA -0.814 44.258 45.100 -0.048 0.000 0.854 566 G HN 0.736 nan 8.290 nan 0.000 0.572 567 E N 0.527 120.703 120.200 -0.039 0.000 2.442 567 E HA 0.071 4.411 4.350 -0.016 0.000 0.260 567 E C 1.069 177.662 176.600 -0.011 0.000 1.148 567 E CA -0.595 55.791 56.400 -0.022 0.000 0.976 567 E CB 0.764 30.453 29.700 -0.019 0.000 0.967 567 E HN 0.289 nan 8.360 nan 0.000 0.454 568 R N 1.262 121.757 120.500 -0.009 0.000 2.119 568 R HA -0.173 4.158 4.340 -0.016 0.000 0.246 568 R C 1.423 177.718 176.300 -0.008 0.000 1.146 568 R CA 1.701 57.796 56.100 -0.008 0.000 0.962 568 R CB -0.886 29.410 30.300 -0.007 0.000 0.863 568 R HN 0.602 nan 8.270 nan 0.000 0.442 569 N N 0.804 119.501 118.700 -0.005 0.000 2.512 569 N HA -0.080 4.650 4.740 -0.016 0.000 0.183 569 N C 0.660 176.165 175.510 -0.009 0.000 1.073 569 N CA 0.626 53.674 53.050 -0.005 0.000 0.911 569 N CB -0.285 38.204 38.487 0.004 0.000 0.964 569 N HN 0.184 nan 8.380 nan 0.000 0.447 570 N N 0.386 119.083 118.700 -0.005 0.000 2.449 570 N HA -0.049 4.682 4.740 -0.016 0.000 0.191 570 N C 0.039 175.529 175.510 -0.033 0.000 1.161 570 N CA 0.068 53.115 53.050 -0.004 0.000 0.863 570 N CB -0.094 38.411 38.487 0.030 0.000 0.980 570 N HN 0.267 nan 8.380 nan 0.000 0.458 571 Q N 1.365 121.143 119.800 -0.036 0.000 2.247 571 Q HA 0.021 4.351 4.340 -0.016 0.000 0.288 571 Q C -0.405 175.541 176.000 -0.090 0.000 1.079 571 Q CA 0.266 56.043 55.803 -0.043 0.000 0.932 571 Q CB 0.189 28.909 28.738 -0.030 0.000 1.133 571 Q HN 0.092 nan 8.270 nan 0.000 0.377 572 I N 6.142 126.655 120.570 -0.096 0.000 2.441 572 I HA 0.173 4.333 4.170 -0.016 0.000 0.287 572 I C -0.034 176.037 176.117 -0.076 0.000 1.049 572 I CA -0.181 61.026 61.300 -0.155 0.000 1.381 572 I CB 0.104 38.034 38.000 -0.117 0.000 1.409 572 I HN 0.671 nan 8.210 nan 0.000 0.523 573 L N 6.137 127.311 121.223 -0.082 0.000 2.329 573 L HA 0.519 4.850 4.340 -0.016 0.000 0.279 573 L C 0.092 176.964 176.870 0.004 0.000 1.014 573 L CA -0.463 54.362 54.840 -0.025 0.000 0.814 573 L CB 1.960 44.007 42.059 -0.021 0.000 1.257 573 L HN 0.580 nan 8.230 nan 0.000 0.424 574 E N 3.231 123.448 120.200 0.030 0.000 2.246 574 E HA 0.183 4.523 4.350 -0.016 0.000 0.266 574 E C -0.730 175.896 176.600 0.044 0.000 0.880 574 E CA -0.430 55.999 56.400 0.049 0.000 0.762 574 E CB 1.143 30.885 29.700 0.069 0.000 1.180 574 E HN 0.557 nan 8.360 nan 0.000 0.416 575 E N 3.388 123.612 120.200 0.041 0.000 2.476 575 E HA -0.266 4.074 4.350 -0.016 0.000 0.251 575 E C -0.493 176.124 176.600 0.028 0.000 1.130 575 E CA 0.955 57.375 56.400 0.034 0.000 0.736 575 E CB -1.429 28.292 29.700 0.036 0.000 1.298 575 E HN 0.830 nan 8.360 nan 0.000 0.400 576 N N -2.176 116.539 118.700 0.025 0.000 2.800 576 N HA -0.225 4.505 4.740 -0.016 0.000 0.250 576 N C -0.044 175.476 175.510 0.017 0.000 1.078 576 N CA 1.837 54.898 53.050 0.018 0.000 0.804 576 N CB -1.068 37.429 38.487 0.017 0.000 1.135 576 N HN 0.409 nan 8.380 nan 0.000 0.565 577 M N 0.534 120.147 119.600 0.022 0.000 2.465 577 M HA 0.254 4.724 4.480 -0.016 0.000 0.316 577 M C 0.071 176.383 176.300 0.020 0.000 1.121 577 M CA -0.524 54.790 55.300 0.023 0.000 0.934 577 M CB 2.271 34.892 32.600 0.035 0.000 1.692 577 M HN -0.098 nan 8.290 nan 0.000 0.444 578 E N 1.548 121.755 120.200 0.013 0.000 2.417 578 E HA 0.112 4.452 4.350 -0.016 0.000 0.261 578 E C -0.851 175.759 176.600 0.017 0.000 1.000 578 E CA -0.160 56.243 56.400 0.004 0.000 0.919 578 E CB 0.685 30.380 29.700 -0.008 0.000 0.955 578 E HN 0.319 nan 8.360 nan 0.000 0.455 579 V N 5.187 125.114 119.914 0.022 0.000 2.479 579 V HA -0.025 4.086 4.120 -0.016 0.000 0.281 579 V C 0.470 176.575 176.094 0.018 0.000 1.031 579 V CA 0.201 62.529 62.300 0.047 0.000 1.038 579 V CB 0.505 32.366 31.823 0.063 0.000 0.981 579 V HN 0.580 nan 8.190 nan 0.000 0.478 580 E N 4.878 125.086 120.200 0.013 0.000 2.216 580 E HA 0.472 4.812 4.350 -0.016 0.000 0.279 580 E C -0.775 175.766 176.600 -0.098 0.000 0.997 580 E CA -0.653 55.645 56.400 -0.170 0.000 0.817 580 E CB 2.507 31.952 29.700 -0.424 0.000 1.096 580 E HN 0.341 nan 8.360 nan 0.000 0.393 581 I N 2.086 122.547 120.570 -0.181 0.000 2.404 581 I HA 0.234 4.394 4.170 -0.016 0.000 0.293 581 I C -0.174 175.818 176.117 -0.209 0.000 0.992 581 I CA -0.588 60.711 61.300 -0.003 0.000 1.149 581 I CB 1.108 39.210 38.000 0.170 0.000 1.315 581 I HN 0.386 nan 8.210 nan 0.000 0.446 582 W N 6.141 127.420 121.300 -0.036 0.000 2.308 582 W HA 0.222 4.872 4.660 -0.016 0.000 0.311 582 W C 0.601 177.078 176.519 -0.070 0.000 1.088 582 W CA -0.421 56.887 57.345 -0.062 0.000 1.309 582 W CB 1.621 31.055 29.460 -0.044 0.000 1.229 582 W HN 0.491 nan 8.180 nan 0.000 0.427 583 T N -0.387 114.169 114.554 0.003 0.000 2.828 583 T HA 0.203 4.543 4.350 -0.016 0.000 0.290 583 T C 1.320 176.022 174.700 0.003 0.000 1.019 583 T CA -0.434 61.646 62.100 -0.032 0.000 1.031 583 T CB 1.665 70.446 68.868 -0.145 0.000 1.001 583 T HN 0.450 nan 8.240 nan 0.000 0.531 584 R N 0.053 120.542 120.500 -0.017 0.000 2.261 584 R HA -0.087 4.243 4.340 -0.016 0.000 0.236 584 R C 1.277 177.570 176.300 -0.012 0.000 1.141 584 R CA 1.394 57.487 56.100 -0.012 0.000 1.001 584 R CB -0.071 30.212 30.300 -0.027 0.000 0.866 584 R HN 0.752 nan 8.270 nan 0.000 0.468 585 E N -1.308 118.876 120.200 -0.028 0.000 2.496 585 E HA 0.116 4.457 4.350 -0.016 0.000 0.200 585 E C 0.362 176.949 176.600 -0.021 0.000 1.016 585 E CA 0.262 56.646 56.400 -0.028 0.000 0.962 585 E CB 1.023 30.696 29.700 -0.045 0.000 1.071 585 E HN 0.493 nan 8.360 nan 0.000 0.457 586 G N 2.120 110.923 108.800 0.005 0.000 2.155 586 G HA2 -0.337 3.613 3.960 -0.016 0.000 0.257 586 G HA3 -0.337 3.613 3.960 -0.016 0.000 0.257 586 G C 0.089 174.994 174.900 0.009 0.000 0.983 586 G CA 0.484 45.608 45.100 0.039 0.000 0.676 586 G HN 0.378 nan 8.290 nan 0.000 0.528 587 E N 0.147 120.304 120.200 -0.071 0.000 2.313 587 E HA 0.503 4.844 4.350 -0.016 0.000 0.272 587 E C 0.089 176.519 176.600 -0.283 0.000 1.038 587 E CA -0.733 55.569 56.400 -0.164 0.000 0.863 587 E CB 0.519 30.094 29.700 -0.207 0.000 1.060 587 E HN 0.127 nan 8.360 nan 0.000 0.402 588 K N 3.735 123.908 120.400 -0.379 0.000 2.293 588 K HA 0.292 4.603 4.320 -0.016 0.000 0.267 588 K C -1.211 175.071 176.600 -0.530 0.000 1.010 588 K CA -0.353 55.550 56.287 -0.640 0.000 0.875 588 K CB 0.786 32.877 32.500 -0.681 0.000 1.106 588 K HN 0.402 nan 8.250 nan 0.000 0.450 589 K N 2.741 122.801 120.400 -0.567 0.000 2.477 589 K HA 0.352 4.662 4.320 -0.016 0.000 0.255 589 K C -0.898 175.554 176.600 -0.247 0.000 0.952 589 K CA -1.036 54.968 56.287 -0.471 0.000 0.826 589 K CB 1.991 33.954 32.500 -0.895 0.000 1.331 589 K HN 0.292 nan 8.250 nan 0.000 0.437 590 K N 1.878 122.217 120.400 -0.101 0.000 2.276 590 K HA 0.151 4.461 4.320 -0.016 0.000 0.283 590 K C -0.275 176.422 176.600 0.161 0.000 1.044 590 K CA -0.723 55.563 56.287 -0.002 0.000 0.944 590 K CB 0.726 33.213 32.500 -0.022 0.000 1.012 590 K HN 0.335 nan 8.250 nan 0.000 0.472 591 L N 4.036 125.317 121.223 0.097 0.000 2.485 591 L HA 0.039 4.369 4.340 -0.016 0.000 0.279 591 L C 0.218 177.093 176.870 0.008 0.000 1.124 591 L CA 0.927 55.785 54.840 0.030 0.000 0.888 591 L CB -0.326 41.742 42.059 0.015 0.000 1.217 591 L HN 0.557 nan 8.230 nan 0.000 0.464 592 R N 6.420 126.909 120.500 -0.019 0.000 2.754 592 R HA 0.361 4.691 4.340 -0.016 0.000 0.255 592 R C -2.764 173.533 176.300 -0.006 0.000 1.723 592 R CA -1.331 54.770 56.100 0.001 0.000 1.596 592 R CB 0.941 31.254 30.300 0.022 0.000 1.424 592 R HN 0.381 nan 8.270 nan 0.000 0.662 593 P HA 0.039 nan 4.420 nan 0.000 0.275 593 P C -0.222 177.194 177.300 0.193 0.000 1.228 593 P CA -0.190 63.008 63.100 0.163 0.000 0.786 593 P CB 1.385 33.337 31.700 0.421 0.000 0.927 594 K N 2.269 122.775 120.400 0.176 0.000 2.209 594 K HA -0.059 4.251 4.320 -0.016 0.000 0.204 594 K C -0.049 176.325 176.600 -0.376 0.000 1.048 594 K CA 1.129 57.254 56.287 -0.270 0.000 0.940 594 K CB 0.148 32.223 32.500 -0.709 0.000 0.729 594 K HN 0.503 nan 8.250 nan 0.000 0.451 595 W N 1.001 122.502 121.300 0.336 0.000 2.785 595 W HA 0.358 5.008 4.660 -0.016 0.000 0.333 595 W C -1.039 175.737 176.519 0.428 0.000 1.062 595 W CA -0.969 56.579 57.345 0.339 0.000 1.233 595 W CB 0.823 30.380 29.460 0.162 0.000 1.413 595 W HN -0.167 nan 8.180 nan 0.000 0.489 596 L N 3.111 124.696 121.223 0.603 0.000 2.295 596 L HA 0.328 4.658 4.340 -0.016 0.000 0.285 596 L C -0.017 177.065 176.870 0.353 0.000 1.035 596 L CA 0.024 55.145 54.840 0.468 0.000 0.806 596 L CB 1.048 43.315 42.059 0.346 0.000 1.214 596 L HN 0.246 nan 8.230 nan 0.000 0.426 597 D N 2.415 122.958 120.400 0.237 0.000 2.402 597 D HA 0.282 4.912 4.640 -0.016 0.000 0.252 597 D C 0.583 176.612 176.300 -0.451 0.000 1.294 597 D CA -0.413 53.545 54.000 -0.070 0.000 0.948 597 D CB 2.133 42.982 40.800 0.082 0.000 1.202 597 D HN 0.560 nan 8.370 nan 0.000 0.561 598 A N 4.023 126.462 122.820 -0.635 0.000 2.194 598 A HA -0.182 4.129 4.320 -0.016 0.000 0.220 598 A C 1.912 179.050 177.584 -0.743 0.000 1.162 598 A CA 1.092 52.470 52.037 -1.098 0.000 0.674 598 A CB -0.185 18.481 19.000 -0.557 0.000 0.789 598 A HN 0.598 nan 8.150 nan 0.000 0.470 599 R N -0.693 119.531 120.500 -0.460 0.000 2.148 599 R HA -0.047 4.283 4.340 -0.016 0.000 0.223 599 R C 1.763 177.905 176.300 -0.263 0.000 1.088 599 R CA 1.348 57.273 56.100 -0.291 0.000 0.985 599 R CB -0.322 29.861 30.300 -0.195 0.000 0.880 599 R HN 0.588 nan 8.270 nan 0.000 0.451 600 V N -1.669 118.035 119.914 -0.349 0.000 3.649 600 V HA 0.041 4.151 4.120 -0.016 0.000 0.275 600 V C 0.996 177.000 176.094 -0.151 0.000 1.281 600 V CA 0.575 62.690 62.300 -0.309 0.000 1.143 600 V CB -0.647 30.777 31.823 -0.666 0.000 0.892 600 V HN 0.445 nan 8.190 nan 0.000 0.441 601 Y N -2.296 117.933 120.300 -0.119 0.000 2.515 601 Y HA 0.789 5.330 4.550 -0.016 0.000 0.267 601 Y C 2.016 177.917 175.900 0.002 0.000 1.058 601 Y CA 0.286 58.373 58.100 -0.021 0.000 1.231 601 Y CB -0.169 38.288 38.460 -0.006 0.000 1.350 601 Y HN 0.053 nan 8.280 nan 0.000 0.554 602 A N 1.201 123.975 122.820 -0.076 0.000 1.841 602 A HA -0.124 4.187 4.320 -0.016 0.000 0.214 602 A C 0.566 178.176 177.584 0.042 0.000 1.195 602 A CA 1.542 53.581 52.037 0.004 0.000 0.611 602 A CB -0.812 18.117 19.000 -0.119 0.000 0.835 602 A HN 0.530 nan 8.150 nan 0.000 0.443 603 D N -1.100 119.307 120.400 0.010 0.000 2.351 603 D HA 0.313 4.943 4.640 -0.016 0.000 0.251 603 D C -1.750 174.584 176.300 0.058 0.000 1.137 603 D CA -1.817 52.200 54.000 0.027 0.000 0.879 603 D CB 1.089 41.895 40.800 0.009 0.000 1.181 603 D HN -0.052 nan 8.370 nan 0.000 0.448 604 P HA -0.201 nan 4.420 nan 0.000 0.216 604 P C 1.526 178.872 177.300 0.076 0.000 1.153 604 P CA 1.598 64.741 63.100 0.073 0.000 0.858 604 P CB 0.035 31.768 31.700 0.055 0.000 0.789 605 M N -1.188 118.448 119.600 0.060 0.000 2.086 605 M HA -0.132 4.339 4.480 -0.016 0.000 0.261 605 M C 2.228 178.576 176.300 0.079 0.000 1.067 605 M CA 2.107 57.444 55.300 0.062 0.000 1.116 605 M CB -1.140 31.487 32.600 0.045 0.000 1.348 605 M HN -0.091 nan 8.290 nan 0.000 0.407 606 A N 0.526 123.388 122.820 0.070 0.000 1.908 606 A HA -0.181 4.129 4.320 -0.016 0.000 0.218 606 A C 2.129 179.802 177.584 0.147 0.000 1.181 606 A CA 1.471 53.555 52.037 0.079 0.000 0.627 606 A CB -0.855 18.160 19.000 0.026 0.000 0.818 606 A HN 0.435 nan 8.150 nan 0.000 0.445 607 L N -0.379 120.941 121.223 0.162 0.000 2.083 607 L HA -0.147 4.183 4.340 -0.016 0.000 0.209 607 L C 2.141 179.152 176.870 0.236 0.000 1.083 607 L CA 2.017 57.002 54.840 0.243 0.000 0.752 607 L CB -0.415 41.773 42.059 0.215 0.000 0.899 607 L HN 0.182 nan 8.230 nan 0.000 0.433 608 K N -0.233 120.265 120.400 0.164 0.000 2.057 608 K HA -0.153 4.157 4.320 -0.016 0.000 0.207 608 K C 1.855 178.545 176.600 0.151 0.000 1.049 608 K CA 1.506 57.875 56.287 0.137 0.000 0.931 608 K CB -0.667 31.892 32.500 0.099 0.000 0.714 608 K HN 0.389 nan 8.250 nan 0.000 0.440 609 D N 0.320 120.820 120.400 0.168 0.000 2.097 609 D HA -0.147 4.483 4.640 -0.016 0.000 0.195 609 D C 1.709 178.166 176.300 0.261 0.000 0.989 609 D CA 0.785 54.895 54.000 0.184 0.000 0.827 609 D CB -0.312 40.585 40.800 0.162 0.000 0.966 609 D HN 0.078 nan 8.370 nan 0.000 0.456 610 F N 1.802 121.827 119.950 0.125 0.000 2.234 610 F HA -0.068 4.449 4.527 -0.016 0.000 0.299 610 F C 1.962 177.861 175.800 0.165 0.000 1.087 610 F CA 1.073 59.166 58.000 0.155 0.000 1.340 610 F CB 0.075 39.154 39.000 0.131 0.000 1.031 610 F HN -0.194 nan 8.300 nan 0.000 0.500 611 K N 0.166 120.621 120.400 0.092 0.000 2.057 611 K HA -0.187 4.123 4.320 -0.016 0.000 0.207 611 K C 2.007 178.604 176.600 -0.005 0.000 1.049 611 K CA 1.625 57.913 56.287 0.002 0.000 0.931 611 K CB -0.411 32.146 32.500 0.095 0.000 0.714 611 K HN 0.381 nan 8.250 nan 0.000 0.440 612 E N -0.019 120.218 120.200 0.063 0.000 2.153 612 E HA -0.185 4.155 4.350 -0.016 0.000 0.194 612 E C 1.866 178.490 176.600 0.040 0.000 0.988 612 E CA 0.876 57.313 56.400 0.062 0.000 0.811 612 E CB -0.139 29.618 29.700 0.095 0.000 0.746 612 E HN 0.201 nan 8.360 nan 0.000 0.466 613 F N 1.428 121.319 119.950 -0.099 0.000 2.113 613 F HA -0.146 4.372 4.527 -0.016 0.000 0.297 613 F C 2.286 177.919 175.800 -0.278 0.000 1.103 613 F CA 1.495 59.410 58.000 -0.142 0.000 1.248 613 F CB -0.378 38.576 39.000 -0.078 0.000 0.999 613 F HN -0.072 nan 8.300 nan 0.000 0.475 614 A N -0.919 121.651 122.820 -0.417 0.000 1.972 614 A HA -0.175 4.135 4.320 -0.016 0.000 0.219 614 A C 2.362 179.823 177.584 -0.205 0.000 1.169 614 A CA 1.890 53.615 52.037 -0.521 0.000 0.635 614 A CB -1.290 17.339 19.000 -0.619 0.000 0.810 614 A HN 0.414 nan 8.150 nan 0.000 0.446 615 S N -1.928 113.697 115.700 -0.125 0.000 2.419 615 S HA 0.167 4.627 4.470 -0.016 0.000 0.233 615 S C 1.545 176.095 174.600 -0.084 0.000 1.016 615 S CA 1.509 59.687 58.200 -0.037 0.000 0.974 615 S CB -0.248 62.953 63.200 0.001 0.000 0.786 615 S HN 1.724 nan 8.310 nan 0.000 0.492 616 G N 0.511 109.197 108.800 -0.189 0.000 2.144 616 G HA2 -0.207 3.744 3.960 -0.016 0.000 0.218 616 G HA3 -0.207 3.744 3.960 -0.016 0.000 0.218 616 G C 0.617 175.444 174.900 -0.122 0.000 0.988 616 G CA 0.131 45.114 45.100 -0.195 0.000 0.659 616 G HN 0.473 nan 8.290 nan 0.000 0.522 617 R N -0.291 120.161 120.500 -0.081 0.000 2.393 617 R HA 0.251 4.581 4.340 -0.016 0.000 0.244 617 R C 1.014 177.338 176.300 0.040 0.000 0.920 617 R CA 0.262 56.357 56.100 -0.009 0.000 1.076 617 R CB 0.394 30.701 30.300 0.012 0.000 1.119 617 R HN 0.310 nan 8.270 nan 0.000 0.524 618 K N 0.000 120.426 120.400 0.044 0.000 2.780 618 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 618 K CA 0.000 56.397 56.287 0.184 0.000 0.838 618 K CB 0.000 32.716 32.500 0.361 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543