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 2jlx_1_B DATA FIRST_RESID 168 DATA SEQUENCE GSAMGEPDYE VDEDIFRKKR LTIMDLHPGA GKTKRILPSI VREALKRRLR DATA SEQUENCE TLILAPTRVV AAEMEEALRG LPIRYQTPAV KSDHTGREIV DLMCHATFTT DATA SEQUENCE RLLSSTRVPN YNLIVMDEAH FTDPCSVAAR GYISTRVEMG EAAAIFMTAT DATA SEQUENCE PPGSIDPFPQ SNSPIEDIER EIPERSWNTG FDWITDYQGK TVWFVPSIKA DATA SEQUENCE GNDIANCLRK SGKRVIQLSR KTFDTEYPKT KLTDWDFVVT TDISEMGANF DATA SEQUENCE RAGRVIDPRR CLKPVILTDG PERVILAGPI PVTPASAAQR RGRIGRNPAQ DATA SEQUENCE EDDQYVFSGD PLKNDEDHAH WTEAKMLLDN IYTPEGIIPT LFGPEREKTQ DATA SEQUENCE AIDGEFRLRG EQRKTFVELM RRGDLPVWLS YKVASAGISY KDREWCFTGE DATA SEQUENCE RNNQILEENM EVEIWTREGE KKKLRPKWLD ARVYADPMAL KDFKEFASGR DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 168 G HA2 0.000 nan 3.960 nan 0.000 0.244 168 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 168 G C 0.000 175.002 174.900 0.171 0.000 0.946 168 G CA 0.000 45.160 45.100 0.100 0.000 0.502 169 S N -1.450 114.329 115.700 0.131 0.000 2.625 169 S HA 0.906 5.375 4.470 -0.002 0.000 0.271 169 S C -0.034 174.627 174.600 0.102 0.000 1.161 169 S CA 0.124 58.416 58.200 0.154 0.000 0.820 169 S CB 1.348 64.600 63.200 0.086 0.000 1.137 169 S HN 2.340 nan 8.310 nan 0.000 0.470 170 A N 1.550 124.430 122.820 0.101 0.000 2.257 170 A HA 0.676 4.995 4.320 -0.002 0.000 0.289 170 A C 0.598 178.209 177.584 0.045 0.000 1.095 170 A CA -0.790 51.286 52.037 0.066 0.000 0.836 170 A CB -0.056 18.985 19.000 0.068 0.000 1.111 170 A HN 0.839 nan 8.150 nan 0.000 0.497 171 M N 0.631 120.253 119.600 0.036 0.000 2.248 171 M HA 0.113 4.592 4.480 -0.002 0.000 0.343 171 M C 1.600 177.913 176.300 0.021 0.000 1.243 171 M CA 1.947 57.263 55.300 0.027 0.000 1.025 171 M CB -0.668 31.949 32.600 0.028 0.000 1.759 171 M HN 1.571 nan 8.290 nan 0.000 0.452 172 G N 2.350 111.157 108.800 0.013 0.000 2.302 172 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.263 172 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.263 172 G C 0.130 175.028 174.900 -0.003 0.000 0.995 172 G CA 0.920 46.024 45.100 0.006 0.000 0.622 172 G HN 0.841 nan 8.290 nan 0.000 0.538 173 E N 1.522 121.720 120.200 -0.004 0.000 2.216 173 E HA 0.590 4.939 4.350 -0.002 0.000 0.279 173 E C -2.656 173.904 176.600 -0.067 0.000 0.997 173 E CA -2.369 54.012 56.400 -0.032 0.000 0.817 173 E CB 1.563 31.257 29.700 -0.010 0.000 1.096 173 E HN 0.160 nan 8.360 nan 0.000 0.393 174 P HA -0.006 nan 4.420 nan 0.000 0.268 174 P C -0.666 176.519 177.300 -0.192 0.000 1.205 174 P CA -0.133 62.890 63.100 -0.128 0.000 0.771 174 P CB 0.478 32.097 31.700 -0.135 0.000 0.858 175 D N 1.356 121.702 120.400 -0.090 0.000 2.455 175 D HA -0.066 4.573 4.640 -0.002 0.000 0.241 175 D C 0.513 176.777 176.300 -0.060 0.000 1.138 175 D CA 0.412 54.399 54.000 -0.021 0.000 0.877 175 D CB 0.439 41.256 40.800 0.029 0.000 1.187 175 D HN 0.348 nan 8.370 nan 0.000 0.451 176 Y N 1.108 121.422 120.300 0.022 0.000 2.439 176 Y HA -0.033 4.516 4.550 -0.002 0.000 0.292 176 Y C 1.089 177.007 175.900 0.029 0.000 1.130 176 Y CA 0.330 58.444 58.100 0.024 0.000 1.254 176 Y CB 0.147 38.618 38.460 0.018 0.000 1.000 176 Y HN 0.341 nan 8.280 nan 0.000 0.554 177 E N 0.622 120.930 120.200 0.181 0.000 2.134 177 E HA 0.453 4.802 4.350 -0.002 0.000 0.278 177 E C -1.477 175.180 176.600 0.095 0.000 0.959 177 E CA -0.398 56.075 56.400 0.121 0.000 0.783 177 E CB 0.900 30.658 29.700 0.097 0.000 1.095 177 E HN -0.134 nan 8.360 nan 0.000 0.399 178 V N 4.727 124.707 119.914 0.111 0.000 2.487 178 V HA 0.191 4.310 4.120 -0.002 0.000 0.298 178 V C -0.330 175.850 176.094 0.144 0.000 1.028 178 V CA -1.113 61.264 62.300 0.128 0.000 0.860 178 V CB 1.744 33.689 31.823 0.203 0.000 0.991 178 V HN 0.751 nan 8.190 nan 0.000 0.427 179 D N 3.490 123.934 120.400 0.073 0.000 2.531 179 D HA -0.060 4.579 4.640 -0.002 0.000 0.239 179 D C 1.478 177.844 176.300 0.109 0.000 1.144 179 D CA 0.490 54.521 54.000 0.052 0.000 0.869 179 D CB 1.062 41.852 40.800 -0.016 0.000 1.160 179 D HN 0.851 nan 8.370 nan 0.000 0.484 180 E N 2.599 122.885 120.200 0.144 0.000 2.110 180 E HA -0.260 4.089 4.350 -0.002 0.000 0.193 180 E C 1.321 178.018 176.600 0.162 0.000 0.988 180 E CA 0.874 57.406 56.400 0.220 0.000 0.804 180 E CB -0.109 29.668 29.700 0.129 0.000 0.745 180 E HN 0.531 nan 8.360 nan 0.000 0.458 181 D N 1.683 122.111 120.400 0.046 0.000 2.172 181 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 181 D C 2.182 178.435 176.300 -0.077 0.000 0.999 181 D CA 2.144 56.139 54.000 -0.009 0.000 0.856 181 D CB -0.116 40.668 40.800 -0.027 0.000 0.934 181 D HN 0.565 nan 8.370 nan 0.000 0.453 182 I N -2.849 117.592 120.570 -0.216 0.000 2.830 182 I HA -0.124 4.045 4.170 -0.002 0.000 0.263 182 I C 1.281 177.115 176.117 -0.472 0.000 1.230 182 I CA 0.774 61.832 61.300 -0.403 0.000 1.480 182 I CB -0.562 37.100 38.000 -0.563 0.000 1.095 182 I HN -0.196 nan 8.210 nan 0.000 0.455 183 F N 1.165 121.104 119.950 -0.019 0.000 2.776 183 F HA 0.323 4.849 4.527 -0.002 0.000 0.300 183 F C 1.091 176.882 175.800 -0.016 0.000 1.116 183 F CA -0.502 57.488 58.000 -0.016 0.000 1.375 183 F CB -0.324 38.670 39.000 -0.010 0.000 1.109 183 F HN -0.153 nan 8.300 nan 0.000 0.585 184 R N 2.004 122.562 120.500 0.097 0.000 2.446 184 R HA 0.062 4.401 4.340 -0.002 0.000 0.314 184 R C 0.155 176.471 176.300 0.026 0.000 1.003 184 R CA 0.111 56.244 56.100 0.056 0.000 1.018 184 R CB -0.024 30.289 30.300 0.023 0.000 0.945 184 R HN 0.092 nan 8.270 nan 0.000 0.419 185 K N 3.123 123.544 120.400 0.034 0.000 2.527 185 K HA -0.159 4.160 4.320 -0.002 0.000 0.278 185 K C 0.351 176.949 176.600 -0.004 0.000 0.981 185 K CA 0.845 57.141 56.287 0.015 0.000 1.009 185 K CB 0.264 32.776 32.500 0.020 0.000 0.895 185 K HN 0.529 nan 8.250 nan 0.000 0.493 186 K N -0.455 119.934 120.400 -0.018 0.000 3.583 186 K HA -0.214 4.105 4.320 -0.002 0.000 0.287 186 K C -0.151 176.423 176.600 -0.044 0.000 1.269 186 K CA 0.898 57.168 56.287 -0.028 0.000 0.998 186 K CB -0.683 31.806 32.500 -0.018 0.000 1.284 186 K HN 0.506 nan 8.250 nan 0.000 0.472 187 R N 1.817 122.284 120.500 -0.054 0.000 2.265 187 R HA 0.459 4.798 4.340 -0.002 0.000 0.319 187 R C -0.995 175.227 176.300 -0.130 0.000 1.006 187 R CA -0.322 55.730 56.100 -0.079 0.000 0.880 187 R CB 0.770 31.026 30.300 -0.073 0.000 1.077 187 R HN 0.196 nan 8.270 nan 0.000 0.454 188 L N 4.280 125.409 121.223 -0.157 0.000 2.319 188 L HA 0.497 4.836 4.340 -0.002 0.000 0.281 188 L C -0.980 175.760 176.870 -0.217 0.000 1.005 188 L CA -0.367 54.312 54.840 -0.268 0.000 0.828 188 L CB 1.987 43.841 42.059 -0.342 0.000 1.227 188 L HN 0.729 nan 8.230 nan 0.000 0.415 189 T N 5.589 120.010 114.554 -0.222 0.000 2.771 189 T HA 0.499 4.848 4.350 -0.002 0.000 0.281 189 T C -0.125 174.514 174.700 -0.101 0.000 0.982 189 T CA -0.201 61.815 62.100 -0.139 0.000 0.978 189 T CB 1.215 70.001 68.868 -0.136 0.000 0.930 189 T HN 0.318 nan 8.240 nan 0.000 0.447 190 I N 3.664 124.217 120.570 -0.028 0.000 2.307 190 I HA 0.305 4.474 4.170 -0.002 0.000 0.289 190 I C 0.185 176.324 176.117 0.036 0.000 1.021 190 I CA -0.222 61.110 61.300 0.053 0.000 1.224 190 I CB 0.823 38.896 38.000 0.121 0.000 1.376 190 I HN 0.457 nan 8.210 nan 0.000 0.470 191 M N 6.362 125.983 119.600 0.036 0.000 2.206 191 M HA 0.172 4.651 4.480 -0.002 0.000 0.353 191 M C -0.295 176.019 176.300 0.023 0.000 1.242 191 M CA -0.404 54.903 55.300 0.012 0.000 1.179 191 M CB 0.386 32.981 32.600 -0.009 0.000 1.374 191 M HN 0.466 nan 8.290 nan 0.000 0.427 192 D N 3.451 123.863 120.400 0.021 0.000 2.894 192 D HA 0.106 4.745 4.640 -0.002 0.000 0.248 192 D C -0.192 176.109 176.300 0.001 0.000 1.291 192 D CA -0.238 53.774 54.000 0.021 0.000 0.840 192 D CB 0.137 40.958 40.800 0.035 0.000 1.044 192 D HN 0.265 nan 8.370 nan 0.000 0.484 193 L N 2.263 123.468 121.223 -0.030 0.000 2.461 193 L HA 0.094 4.433 4.340 -0.002 0.000 0.272 193 L C 1.615 178.430 176.870 -0.092 0.000 1.197 193 L CA -0.124 54.668 54.840 -0.080 0.000 0.836 193 L CB -0.090 41.879 42.059 -0.149 0.000 1.105 193 L HN 0.405 nan 8.230 nan 0.000 0.477 194 H N 1.707 120.771 119.070 -0.011 0.000 2.895 194 H HA 0.103 4.658 4.556 -0.002 0.000 0.371 194 H C -2.425 172.893 175.328 -0.016 0.000 1.219 194 H CA -1.625 54.412 56.048 -0.018 0.000 1.431 194 H CB -0.381 29.373 29.762 -0.014 0.000 1.414 194 H HN 0.308 nan 8.280 nan 0.000 0.617 195 P HA 0.044 nan 4.420 nan 0.000 0.265 195 P C 0.935 178.310 177.300 0.126 0.000 1.193 195 P CA 1.682 64.827 63.100 0.075 0.000 0.765 195 P CB 0.404 32.143 31.700 0.064 0.000 0.823 196 G N 2.400 111.221 108.800 0.034 0.000 2.159 196 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.256 196 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.256 196 G C 1.093 175.977 174.900 -0.026 0.000 0.977 196 G CA 0.339 45.464 45.100 0.041 0.000 0.652 196 G HN 0.679 nan 8.290 nan 0.000 0.531 197 A N -0.251 122.449 122.820 -0.200 0.000 2.067 197 A HA 0.498 4.817 4.320 -0.002 0.000 0.219 197 A C 2.514 180.020 177.584 -0.130 0.000 1.158 197 A CA 2.252 54.105 52.037 -0.305 0.000 0.661 197 A CB -0.354 18.317 19.000 -0.549 0.000 0.801 197 A HN 2.512 nan 8.150 nan 0.000 0.452 198 G N -1.102 107.647 108.800 -0.086 0.000 2.186 198 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.130 198 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.130 198 G C 0.617 175.489 174.900 -0.047 0.000 1.031 198 G CA 0.408 45.479 45.100 -0.048 0.000 0.697 198 G HN 0.438 nan 8.290 nan 0.000 0.494 199 K N -0.409 119.959 120.400 -0.053 0.000 2.025 199 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 199 K C 2.490 179.072 176.600 -0.029 0.000 1.049 199 K CA 1.821 58.082 56.287 -0.042 0.000 0.933 199 K CB -0.186 32.289 32.500 -0.041 0.000 0.714 199 K HN 0.319 nan 8.250 nan 0.000 0.438 200 T N 1.289 115.828 114.554 -0.025 0.000 2.851 200 T HA -0.022 4.327 4.350 -0.002 0.000 0.262 200 T C 1.603 176.296 174.700 -0.012 0.000 1.043 200 T CA 1.059 63.148 62.100 -0.019 0.000 1.140 200 T CB 0.080 68.937 68.868 -0.020 0.000 0.872 200 T HN 0.163 nan 8.240 nan 0.000 0.446 201 K N -0.105 120.288 120.400 -0.012 0.000 2.353 201 K HA 0.291 4.610 4.320 -0.002 0.000 0.195 201 K C 2.121 178.714 176.600 -0.012 0.000 1.031 201 K CA 0.034 56.317 56.287 -0.005 0.000 1.079 201 K CB 0.628 33.128 32.500 0.000 0.000 0.857 201 K HN 0.114 nan 8.250 nan 0.000 0.535 202 R N 0.318 120.807 120.500 -0.019 0.000 2.306 202 R HA 0.246 4.585 4.340 -0.002 0.000 0.183 202 R C 1.898 178.181 176.300 -0.028 0.000 0.937 202 R CA 0.157 56.242 56.100 -0.025 0.000 1.118 202 R CB 0.141 30.427 30.300 -0.023 0.000 1.224 202 R HN -0.079 nan 8.270 nan 0.000 0.597 203 I N 1.465 122.019 120.570 -0.028 0.000 2.163 203 I HA -0.210 3.959 4.170 -0.002 0.000 0.240 203 I C 2.198 178.302 176.117 -0.022 0.000 1.081 203 I CA 0.785 62.069 61.300 -0.027 0.000 1.353 203 I CB -0.218 37.763 38.000 -0.033 0.000 1.054 203 I HN 0.219 nan 8.210 nan 0.000 0.407 204 L N 2.058 123.269 121.223 -0.020 0.000 1.990 204 L HA -0.137 4.202 4.340 -0.002 0.000 0.213 204 L C -0.567 176.298 176.870 -0.007 0.000 1.072 204 L CA 2.473 57.304 54.840 -0.015 0.000 0.755 204 L CB -1.705 40.345 42.059 -0.015 0.000 0.889 204 L HN 0.063 nan 8.230 nan 0.000 0.432 205 P HA -0.135 nan 4.420 nan 0.000 0.215 205 P C 1.954 179.246 177.300 -0.013 0.000 1.153 205 P CA 1.754 64.847 63.100 -0.012 0.000 0.853 205 P CB -0.048 31.639 31.700 -0.021 0.000 0.788 206 S N -0.895 114.794 115.700 -0.018 0.000 2.359 206 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 206 S C 1.827 176.458 174.600 0.051 0.000 1.035 206 S CA 1.191 59.387 58.200 -0.007 0.000 1.018 206 S CB -1.070 62.124 63.200 -0.010 0.000 0.876 206 S HN 0.086 nan 8.310 nan 0.000 0.448 207 I N 0.716 121.321 120.570 0.058 0.000 2.202 207 I HA -0.136 4.033 4.170 -0.002 0.000 0.242 207 I C 2.173 178.379 176.117 0.148 0.000 1.091 207 I CA 0.810 62.187 61.300 0.128 0.000 1.368 207 I CB -0.486 37.537 38.000 0.039 0.000 1.058 207 I HN 0.138 nan 8.210 nan 0.000 0.410 208 V N 0.972 120.925 119.914 0.065 0.000 2.255 208 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 208 V C 2.601 178.711 176.094 0.026 0.000 1.051 208 V CA 1.877 64.199 62.300 0.038 0.000 1.018 208 V CB -0.823 31.001 31.823 0.002 0.000 0.641 208 V HN 0.363 nan 8.190 nan 0.000 0.445 209 R N -0.130 120.379 120.500 0.016 0.000 2.096 209 R HA -0.257 4.082 4.340 -0.002 0.000 0.240 209 R C 2.354 178.650 176.300 -0.006 0.000 1.139 209 R CA 1.976 58.076 56.100 0.000 0.000 0.952 209 R CB -0.419 29.875 30.300 -0.011 0.000 0.854 209 R HN 0.498 nan 8.270 nan 0.000 0.436 210 E N 0.795 121.008 120.200 0.021 0.000 2.106 210 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 210 E C 1.802 178.284 176.600 -0.197 0.000 0.984 210 E CA 1.487 57.864 56.400 -0.037 0.000 0.806 210 E CB -0.154 29.611 29.700 0.109 0.000 0.750 210 E HN 0.328 nan 8.360 nan 0.000 0.458 211 A N 0.348 123.122 122.820 -0.078 0.000 1.933 211 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 211 A C 2.289 179.818 177.584 -0.092 0.000 1.175 211 A CA 1.309 53.285 52.037 -0.101 0.000 0.628 211 A CB -0.677 18.376 19.000 0.088 0.000 0.814 211 A HN 0.340 nan 8.150 nan 0.000 0.444 212 L N -0.746 120.445 121.223 -0.053 0.000 2.056 212 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 212 L C 2.541 179.376 176.870 -0.058 0.000 1.078 212 L CA 1.673 56.488 54.840 -0.042 0.000 0.749 212 L CB -0.368 41.677 42.059 -0.023 0.000 0.901 212 L HN 0.349 nan 8.230 nan 0.000 0.433 213 K N 0.003 120.357 120.400 -0.077 0.000 2.147 213 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 213 K C 1.929 178.465 176.600 -0.107 0.000 1.049 213 K CA 1.138 57.377 56.287 -0.080 0.000 0.936 213 K CB -0.091 32.363 32.500 -0.076 0.000 0.722 213 K HN 0.298 nan 8.250 nan 0.000 0.446 214 R N 0.590 120.989 120.500 -0.168 0.000 2.310 214 R HA 0.154 4.493 4.340 -0.002 0.000 0.202 214 R C -0.236 175.998 176.300 -0.110 0.000 0.933 214 R CA -0.101 55.892 56.100 -0.179 0.000 1.054 214 R CB 0.213 30.316 30.300 -0.328 0.000 0.985 214 R HN 0.041 nan 8.270 nan 0.000 0.489 215 R N 0.734 121.186 120.500 -0.080 0.000 3.416 215 R HA -0.182 4.157 4.340 -0.002 0.000 0.263 215 R C -0.760 175.524 176.300 -0.027 0.000 1.053 215 R CA 0.648 56.722 56.100 -0.042 0.000 0.705 215 R CB -2.503 27.779 30.300 -0.030 0.000 1.124 215 R HN 0.314 nan 8.270 nan 0.000 0.444 216 L N 0.824 122.029 121.223 -0.030 0.000 2.326 216 L HA 0.284 4.623 4.340 -0.002 0.000 0.278 216 L C 1.172 178.072 176.870 0.049 0.000 1.092 216 L CA -0.730 54.117 54.840 0.012 0.000 0.810 216 L CB 0.749 42.823 42.059 0.025 0.000 1.153 216 L HN -0.086 nan 8.230 nan 0.000 0.439 217 R N 2.053 122.598 120.500 0.076 0.000 2.343 217 R HA 0.205 4.544 4.340 -0.002 0.000 0.326 217 R C -0.872 175.572 176.300 0.240 0.000 1.055 217 R CA 0.196 56.374 56.100 0.130 0.000 0.961 217 R CB 0.072 30.421 30.300 0.081 0.000 0.978 217 R HN 0.542 nan 8.270 nan 0.000 0.443 218 T N 5.002 119.678 114.554 0.204 0.000 2.856 218 T HA 0.490 4.839 4.350 -0.002 0.000 0.283 218 T C -1.234 173.393 174.700 -0.121 0.000 1.008 218 T CA -0.634 61.509 62.100 0.071 0.000 0.997 218 T CB 1.400 70.279 68.868 0.019 0.000 0.992 218 T HN 0.378 nan 8.240 nan 0.000 0.454 219 L N 3.692 124.655 121.223 -0.433 0.000 2.356 219 L HA 0.691 5.030 4.340 -0.002 0.000 0.277 219 L C -1.471 175.145 176.870 -0.424 0.000 0.996 219 L CA -0.577 53.831 54.840 -0.720 0.000 0.822 219 L CB 0.913 42.100 42.059 -1.454 0.000 1.256 219 L HN 0.627 nan 8.230 nan 0.000 0.413 220 I N 5.887 126.266 120.570 -0.319 0.000 2.404 220 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 220 I C -0.835 175.165 176.117 -0.194 0.000 0.992 220 I CA -0.522 60.651 61.300 -0.212 0.000 1.149 220 I CB 1.597 39.510 38.000 -0.145 0.000 1.315 220 I HN 0.430 nan 8.210 nan 0.000 0.446 221 L N 5.981 127.118 121.223 -0.143 0.000 2.349 221 L HA 0.741 5.080 4.340 -0.002 0.000 0.278 221 L C -0.131 176.788 176.870 0.082 0.000 0.996 221 L CA -0.542 54.273 54.840 -0.042 0.000 0.825 221 L CB 1.808 43.788 42.059 -0.131 0.000 1.243 221 L HN 0.687 nan 8.230 nan 0.000 0.412 222 A N 5.052 127.878 122.820 0.009 0.000 2.324 222 A HA 0.742 5.061 4.320 -0.002 0.000 0.330 222 A C -1.977 175.291 177.584 -0.526 0.000 1.165 222 A CA -1.508 50.416 52.037 -0.189 0.000 0.813 222 A CB 1.016 19.916 19.000 -0.165 0.000 1.197 222 A HN 0.531 nan 8.150 nan 0.000 0.484 223 P HA -0.017 nan 4.420 nan 0.000 0.218 223 P C 0.650 177.562 177.300 -0.647 0.000 1.152 223 P CA 1.753 64.134 63.100 -1.199 0.000 0.826 223 P CB 0.050 30.822 31.700 -1.548 0.000 0.790 224 T N -4.842 109.392 114.554 -0.535 0.000 2.838 224 T HA 0.435 4.784 4.350 -0.002 0.000 0.292 224 T C 0.954 175.397 174.700 -0.427 0.000 1.113 224 T CA -0.885 60.963 62.100 -0.419 0.000 1.008 224 T CB 1.841 70.465 68.868 -0.406 0.000 1.259 224 T HN -0.220 nan 8.240 nan 0.000 0.520 225 R N -0.073 120.086 120.500 -0.568 0.000 2.189 225 R HA 0.031 4.370 4.340 -0.002 0.000 0.223 225 R C 2.134 178.020 176.300 -0.690 0.000 1.092 225 R CA 0.864 56.521 56.100 -0.738 0.000 0.989 225 R CB -0.693 28.837 30.300 -1.283 0.000 0.876 225 R HN 0.488 nan 8.270 nan 0.000 0.457 226 V N 0.281 119.803 119.914 -0.654 0.000 2.261 226 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 226 V C 2.243 178.161 176.094 -0.295 0.000 1.047 226 V CA 1.692 63.697 62.300 -0.492 0.000 1.015 226 V CB -0.235 31.351 31.823 -0.395 0.000 0.642 226 V HN 0.117 nan 8.190 nan 0.000 0.446 227 V N 0.282 120.037 119.914 -0.266 0.000 2.343 227 V HA -0.233 3.886 4.120 -0.002 0.000 0.247 227 V C 2.691 178.711 176.094 -0.124 0.000 1.051 227 V CA 1.847 64.037 62.300 -0.183 0.000 1.036 227 V CB -1.214 30.474 31.823 -0.225 0.000 0.654 227 V HN 0.554 nan 8.190 nan 0.000 0.451 228 A N 0.277 123.010 122.820 -0.146 0.000 1.908 228 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 228 A C 2.434 180.015 177.584 -0.004 0.000 1.181 228 A CA 2.254 54.256 52.037 -0.057 0.000 0.627 228 A CB -0.829 18.126 19.000 -0.075 0.000 0.818 228 A HN 0.586 nan 8.150 nan 0.000 0.445 229 A N -0.572 122.246 122.820 -0.005 0.000 1.972 229 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 229 A C 1.931 179.565 177.584 0.083 0.000 1.169 229 A CA 1.594 53.676 52.037 0.077 0.000 0.635 229 A CB -0.365 18.758 19.000 0.204 0.000 0.810 229 A HN 0.513 nan 8.150 nan 0.000 0.446 230 E N -0.397 119.837 120.200 0.058 0.000 2.107 230 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 230 E C 2.052 178.674 176.600 0.037 0.000 0.982 230 E CA 1.084 57.515 56.400 0.051 0.000 0.809 230 E CB -0.399 29.313 29.700 0.019 0.000 0.756 230 E HN 0.714 nan 8.360 nan 0.000 0.459 231 M N 0.698 120.319 119.600 0.034 0.000 2.086 231 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 231 M C 2.361 178.724 176.300 0.105 0.000 1.067 231 M CA 1.288 56.623 55.300 0.059 0.000 1.116 231 M CB -0.202 32.438 32.600 0.067 0.000 1.348 231 M HN -0.027 nan 8.290 nan 0.000 0.407 232 E N 0.978 121.244 120.200 0.110 0.000 2.058 232 E HA -0.238 4.111 4.350 -0.002 0.000 0.194 232 E C 1.619 178.251 176.600 0.053 0.000 0.997 232 E CA 1.704 58.149 56.400 0.076 0.000 0.801 232 E CB -0.112 29.503 29.700 -0.143 0.000 0.746 232 E HN 0.556 nan 8.360 nan 0.000 0.450 233 E N -0.161 120.062 120.200 0.037 0.000 2.097 233 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 233 E C 1.933 178.554 176.600 0.035 0.000 1.000 233 E CA 1.363 57.782 56.400 0.032 0.000 0.804 233 E CB -0.134 29.586 29.700 0.033 0.000 0.740 233 E HN 0.338 nan 8.360 nan 0.000 0.454 234 A N 0.232 123.077 122.820 0.040 0.000 1.970 234 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 234 A C 1.898 179.506 177.584 0.039 0.000 1.170 234 A CA 0.652 52.708 52.037 0.031 0.000 0.645 234 A CB -0.029 18.984 19.000 0.022 0.000 0.816 234 A HN 0.132 nan 8.150 nan 0.000 0.447 235 L N -0.818 120.448 121.223 0.071 0.000 2.607 235 L HA 0.183 4.522 4.340 -0.002 0.000 0.228 235 L C 1.119 178.052 176.870 0.106 0.000 1.123 235 L CA -0.342 54.548 54.840 0.084 0.000 0.890 235 L CB -0.070 42.054 42.059 0.110 0.000 1.103 235 L HN 0.270 nan 8.230 nan 0.000 0.468 236 R N 0.970 121.525 120.500 0.091 0.000 2.480 236 R HA 0.170 4.509 4.340 -0.002 0.000 0.303 236 R C 1.053 177.390 176.300 0.063 0.000 0.985 236 R CA 1.227 57.375 56.100 0.081 0.000 1.051 236 R CB 0.150 30.477 30.300 0.045 0.000 0.935 236 R HN 0.318 nan 8.270 nan 0.000 0.410 237 G N 3.357 112.200 108.800 0.073 0.000 2.218 237 G HA2 -0.229 3.731 3.960 -0.002 0.000 0.216 237 G HA3 -0.229 3.731 3.960 -0.002 0.000 0.216 237 G C -0.127 174.803 174.900 0.050 0.000 0.994 237 G CA -0.219 44.912 45.100 0.053 0.000 0.637 237 G HN 0.490 nan 8.290 nan 0.000 0.505 238 L N 2.299 123.557 121.223 0.059 0.000 2.357 238 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 238 L C -1.545 175.350 176.870 0.040 0.000 1.080 238 L CA -2.115 52.748 54.840 0.038 0.000 0.803 238 L CB 1.069 43.142 42.059 0.023 0.000 1.174 238 L HN -0.065 nan 8.230 nan 0.000 0.443 239 P HA 0.203 nan 4.420 nan 0.000 0.256 239 P C -0.775 176.515 177.300 -0.017 0.000 1.688 239 P CA 0.339 63.450 63.100 0.019 0.000 1.162 239 P CB -0.261 31.448 31.700 0.015 0.000 1.870 240 I N 2.128 122.668 120.570 -0.050 0.000 2.433 240 I HA 0.373 4.542 4.170 -0.002 0.000 0.292 240 I C 0.779 176.769 176.117 -0.212 0.000 1.001 240 I CA -1.134 60.040 61.300 -0.209 0.000 1.119 240 I CB 2.523 40.252 38.000 -0.452 0.000 1.289 240 I HN 0.030 nan 8.210 nan 0.000 0.438 241 R N 5.802 126.204 120.500 -0.162 0.000 2.210 241 R HA 0.299 4.638 4.340 -0.002 0.000 0.338 241 R C -1.569 174.641 176.300 -0.150 0.000 1.062 241 R CA -0.229 55.835 56.100 -0.060 0.000 0.902 241 R CB 0.288 30.590 30.300 0.003 0.000 1.050 241 R HN 0.421 nan 8.270 nan 0.000 0.461 242 Y N 3.182 123.495 120.300 0.022 0.000 2.365 242 Y HA 0.121 4.671 4.550 -0.001 0.000 0.340 242 Y C 0.413 176.307 175.900 -0.011 0.000 1.016 242 Y CA -0.138 57.964 58.100 0.005 0.000 1.196 242 Y CB 1.641 40.110 38.460 0.016 0.000 1.167 242 Y HN 0.465 nan 8.280 nan 0.000 0.509 243 Q N 2.799 122.661 119.800 0.103 0.000 2.819 243 Q HA 0.212 4.551 4.340 -0.002 0.000 0.392 243 Q C -0.401 175.631 176.000 0.054 0.000 1.088 243 Q CA -0.281 55.554 55.803 0.053 0.000 1.062 243 Q CB 0.886 29.639 28.738 0.026 0.000 1.369 243 Q HN 0.623 nan 8.270 nan 0.000 0.434 244 T N -0.596 114.002 114.554 0.074 0.000 3.105 244 T HA 0.265 4.614 4.350 -0.002 0.000 0.321 244 T C -2.316 172.406 174.700 0.036 0.000 1.135 244 T CA -1.566 60.557 62.100 0.038 0.000 1.053 244 T CB 1.396 70.279 68.868 0.025 0.000 1.133 244 T HN -0.012 nan 8.240 nan 0.000 0.463 245 P HA 0.091 nan 4.420 nan 0.000 0.236 245 P C 1.063 178.405 177.300 0.070 0.000 1.172 245 P CA 0.397 63.521 63.100 0.040 0.000 0.759 245 P CB -0.051 31.670 31.700 0.035 0.000 0.843 246 A N -0.417 122.435 122.820 0.053 0.000 2.021 246 A HA 0.126 4.445 4.320 -0.002 0.000 0.216 246 A C 1.079 178.699 177.584 0.059 0.000 1.163 246 A CA 0.749 52.868 52.037 0.136 0.000 0.676 246 A CB -0.106 18.918 19.000 0.040 0.000 0.818 246 A HN 0.126 nan 8.150 nan 0.000 0.453 247 V N 2.408 122.305 119.914 -0.028 0.000 2.531 247 V HA 0.306 4.425 4.120 -0.002 0.000 0.301 247 V C -0.966 175.077 176.094 -0.085 0.000 1.034 247 V CA -1.168 61.034 62.300 -0.164 0.000 0.865 247 V CB 1.803 33.309 31.823 -0.529 0.000 0.995 247 V HN 0.441 nan 8.190 nan 0.000 0.424 248 K N 2.146 122.506 120.400 -0.068 0.000 2.240 248 K HA 0.775 5.094 4.320 -0.002 0.000 0.271 248 K C -0.773 175.824 176.600 -0.005 0.000 1.018 248 K CA -0.312 55.971 56.287 -0.006 0.000 0.874 248 K CB 1.806 34.312 32.500 0.010 0.000 1.098 248 K HN 0.455 nan 8.250 nan 0.000 0.458 249 S N 1.501 117.243 115.700 0.070 0.000 2.541 249 S HA 0.166 4.635 4.470 -0.002 0.000 0.271 249 S C -1.403 173.286 174.600 0.149 0.000 1.133 249 S CA -0.852 57.414 58.200 0.111 0.000 0.876 249 S CB 1.619 64.942 63.200 0.205 0.000 1.105 249 S HN 0.554 nan 8.310 nan 0.000 0.470 250 D N 2.916 123.376 120.400 0.100 0.000 2.389 250 D HA 0.089 4.728 4.640 -0.002 0.000 0.263 250 D C -0.071 176.289 176.300 0.099 0.000 1.255 250 D CA 0.523 54.553 54.000 0.050 0.000 0.914 250 D CB 0.075 40.887 40.800 0.020 0.000 1.116 250 D HN 0.625 nan 8.370 nan 0.000 0.502 251 H N -0.823 118.286 119.070 0.065 0.000 2.597 251 H HA 0.334 4.889 4.556 -0.002 0.000 0.303 251 H C 0.743 176.095 175.328 0.040 0.000 1.057 251 H CA -0.721 55.362 56.048 0.058 0.000 1.261 251 H CB 0.913 30.711 29.762 0.061 0.000 1.397 251 H HN -0.036 nan 8.280 nan 0.000 0.461 252 T N 2.505 117.077 114.554 0.031 0.000 2.995 252 T HA 0.062 4.411 4.350 -0.002 0.000 0.269 252 T C 1.966 176.688 174.700 0.036 0.000 1.091 252 T CA 0.868 62.965 62.100 -0.005 0.000 1.128 252 T CB -0.275 68.602 68.868 0.016 0.000 0.891 252 T HN 1.054 nan 8.240 nan 0.000 0.492 253 G N 1.626 110.504 108.800 0.130 0.000 2.225 253 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.254 253 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.254 253 G C 0.864 175.811 174.900 0.078 0.000 0.988 253 G CA 0.173 45.357 45.100 0.141 0.000 0.625 253 G HN 0.509 nan 8.290 nan 0.000 0.527 254 R N 0.599 121.133 120.500 0.056 0.000 2.507 254 R HA 0.334 4.673 4.340 -0.002 0.000 0.298 254 R C -0.088 176.232 176.300 0.033 0.000 0.999 254 R CA -0.173 55.949 56.100 0.036 0.000 1.082 254 R CB 0.340 30.655 30.300 0.024 0.000 1.246 254 R HN 0.422 nan 8.270 nan 0.000 0.553 255 E N 0.845 121.071 120.200 0.043 0.000 2.354 255 E HA 0.032 4.381 4.350 -0.002 0.000 0.269 255 E C 0.930 177.548 176.600 0.031 0.000 1.036 255 E CA 0.035 56.454 56.400 0.031 0.000 0.876 255 E CB 0.755 30.473 29.700 0.031 0.000 1.009 255 E HN 0.268 nan 8.360 nan 0.000 0.416 256 I N -1.100 119.485 120.570 0.025 0.000 4.018 256 I HA 0.218 4.387 4.170 -0.002 0.000 0.337 256 I C -0.252 175.899 176.117 0.057 0.000 1.327 256 I CA -0.274 61.050 61.300 0.040 0.000 1.100 256 I CB 0.575 38.591 38.000 0.028 0.000 1.025 256 I HN 0.040 nan 8.210 nan 0.000 0.396 257 V N 2.777 122.701 119.914 0.017 0.000 2.384 257 V HA 0.423 4.542 4.120 -0.002 0.000 0.287 257 V C -0.906 175.153 176.094 -0.059 0.000 1.020 257 V CA -0.395 61.891 62.300 -0.023 0.000 0.850 257 V CB 1.365 33.148 31.823 -0.067 0.000 0.987 257 V HN 0.135 nan 8.190 nan 0.000 0.436 258 D N 3.943 124.309 120.400 -0.057 0.000 2.248 258 D HA 0.613 5.252 4.640 -0.002 0.000 0.246 258 D C -0.723 175.458 176.300 -0.198 0.000 1.027 258 D CA -0.217 53.727 54.000 -0.093 0.000 0.853 258 D CB 2.866 43.689 40.800 0.038 0.000 1.243 258 D HN 0.402 nan 8.370 nan 0.000 0.462 259 L N 3.129 124.229 121.223 -0.206 0.000 2.381 259 L HA 0.593 4.932 4.340 -0.002 0.000 0.274 259 L C -0.848 175.983 176.870 -0.066 0.000 0.988 259 L CA -0.378 54.357 54.840 -0.175 0.000 0.824 259 L CB 0.913 42.824 42.059 -0.246 0.000 1.263 259 L HN 0.471 nan 8.230 nan 0.000 0.410 260 M N 2.891 122.455 119.600 -0.060 0.000 2.813 260 M HA 0.493 4.972 4.480 -0.002 0.000 0.270 260 M C -1.421 174.877 176.300 -0.004 0.000 1.267 260 M CA -0.760 54.534 55.300 -0.009 0.000 0.822 260 M CB 1.645 34.254 32.600 0.016 0.000 1.671 260 M HN 0.393 nan 8.290 nan 0.000 0.468 261 C N 1.232 120.537 119.300 0.007 0.000 2.595 261 C HA 0.272 4.731 4.460 -0.002 0.000 0.384 261 C C 1.848 176.920 174.990 0.136 0.000 1.289 261 C CA -0.029 58.993 59.018 0.007 0.000 2.372 261 C CB -0.299 27.406 27.740 -0.059 0.000 2.593 261 C HN 0.935 nan 8.230 nan 0.000 0.639 262 H N 1.036 120.104 119.070 -0.005 0.000 2.289 262 H HA -0.242 4.314 4.556 -0.001 0.000 0.294 262 H C 2.119 177.492 175.328 0.075 0.000 1.095 262 H CA 1.639 57.715 56.048 0.046 0.000 1.256 262 H CB 0.014 29.822 29.762 0.077 0.000 1.359 262 H HN 0.813 nan 8.280 nan 0.000 0.487 263 A N 0.450 123.378 122.820 0.180 0.000 1.969 263 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 263 A C 2.441 180.048 177.584 0.038 0.000 1.169 263 A CA 1.674 53.752 52.037 0.068 0.000 0.635 263 A CB -0.659 18.356 19.000 0.026 0.000 0.810 263 A HN 0.360 nan 8.150 nan 0.000 0.445 264 T N -0.624 113.967 114.554 0.062 0.000 2.720 264 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 264 T C 1.601 176.353 174.700 0.087 0.000 1.037 264 T CA 1.637 63.768 62.100 0.052 0.000 1.144 264 T CB -0.366 68.535 68.868 0.056 0.000 0.864 264 T HN 0.496 nan 8.240 nan 0.000 0.444 265 F N 2.061 121.987 119.950 -0.039 0.000 2.113 265 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 265 F C 2.464 178.204 175.800 -0.099 0.000 1.103 265 F CA 1.193 59.156 58.000 -0.063 0.000 1.248 265 F CB -0.996 37.959 39.000 -0.075 0.000 0.999 265 F HN 0.041 nan 8.300 nan 0.000 0.475 266 T N -0.336 114.094 114.554 -0.207 0.000 2.720 266 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 266 T C 1.886 176.436 174.700 -0.250 0.000 1.037 266 T CA 2.100 64.020 62.100 -0.300 0.000 1.144 266 T CB -0.682 68.102 68.868 -0.141 0.000 0.864 266 T HN 0.305 nan 8.240 nan 0.000 0.444 267 T N 2.019 116.480 114.554 -0.156 0.000 2.684 267 T HA -0.111 4.238 4.350 -0.002 0.000 0.267 267 T C 2.142 176.754 174.700 -0.146 0.000 1.036 267 T CA 1.084 63.104 62.100 -0.134 0.000 1.148 267 T CB -0.190 68.625 68.868 -0.089 0.000 0.863 267 T HN 0.396 nan 8.240 nan 0.000 0.436 268 R N 0.545 120.953 120.500 -0.153 0.000 2.081 268 R HA 0.061 4.400 4.340 -0.002 0.000 0.235 268 R C 2.513 178.684 176.300 -0.216 0.000 1.131 268 R CA 0.986 57.003 56.100 -0.138 0.000 0.960 268 R CB -0.621 29.642 30.300 -0.061 0.000 0.856 268 R HN 0.375 nan 8.270 nan 0.000 0.436 269 L N 0.626 121.608 121.223 -0.402 0.000 2.191 269 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 269 L C 2.224 178.970 176.870 -0.207 0.000 1.103 269 L CA 1.105 55.686 54.840 -0.430 0.000 0.769 269 L CB -0.270 41.348 42.059 -0.734 0.000 0.908 269 L HN 0.217 nan 8.230 nan 0.000 0.438 270 L N -1.231 119.895 121.223 -0.163 0.000 2.307 270 L HA 0.024 4.363 4.340 -0.002 0.000 0.211 270 L C 1.499 178.345 176.870 -0.040 0.000 1.099 270 L CA -0.035 54.764 54.840 -0.068 0.000 0.816 270 L CB -0.009 41.999 42.059 -0.084 0.000 0.952 270 L HN 0.262 nan 8.230 nan 0.000 0.455 271 S N -1.491 114.169 115.700 -0.067 0.000 2.693 271 S HA 0.105 4.574 4.470 -0.002 0.000 0.276 271 S C 1.158 175.738 174.600 -0.033 0.000 1.192 271 S CA -0.135 58.036 58.200 -0.048 0.000 0.994 271 S CB 1.419 64.582 63.200 -0.061 0.000 1.012 271 S HN 0.214 nan 8.310 nan 0.000 0.550 272 S N -0.262 115.424 115.700 -0.024 0.000 2.595 272 S HA 0.011 4.480 4.470 -0.002 0.000 0.235 272 S C 0.784 175.374 174.600 -0.017 0.000 0.974 272 S CA 0.292 58.482 58.200 -0.016 0.000 0.942 272 S CB -1.488 61.704 63.200 -0.014 0.000 0.766 272 S HN 0.987 nan 8.310 nan 0.000 0.536 273 T N 0.203 114.744 114.554 -0.022 0.000 2.806 273 T HA 0.505 4.854 4.350 -0.002 0.000 0.290 273 T C -0.353 174.337 174.700 -0.018 0.000 0.966 273 T CA -0.964 61.126 62.100 -0.017 0.000 1.060 273 T CB 1.419 70.278 68.868 -0.015 0.000 0.927 273 T HN 0.331 nan 8.240 nan 0.000 0.485 274 R N 2.315 122.808 120.500 -0.011 0.000 2.340 274 R HA 0.463 4.802 4.340 -0.002 0.000 0.300 274 R C 0.255 176.551 176.300 -0.006 0.000 1.069 274 R CA -0.657 55.439 56.100 -0.007 0.000 0.984 274 R CB 0.343 30.640 30.300 -0.004 0.000 1.003 274 R HN 0.756 nan 8.270 nan 0.000 0.459 275 V N 2.719 122.636 119.914 0.004 0.000 2.834 275 V HA 0.482 4.601 4.120 -0.002 0.000 0.301 275 V C -2.058 173.990 176.094 -0.078 0.000 1.066 275 V CA -1.953 60.362 62.300 0.025 0.000 1.052 275 V CB 0.521 32.433 31.823 0.148 0.000 1.021 275 V HN 0.749 nan 8.190 nan 0.000 0.480 276 P HA 0.093 nan 4.420 nan 0.000 0.267 276 P C -0.300 176.693 177.300 -0.512 0.000 1.200 276 P CA 0.026 62.847 63.100 -0.464 0.000 0.772 276 P CB 0.149 31.380 31.700 -0.783 0.000 0.855 277 N N 2.415 120.952 118.700 -0.270 0.000 2.895 277 N HA 0.036 4.775 4.740 -0.002 0.000 0.277 277 N C -0.660 174.799 175.510 -0.085 0.000 1.185 277 N CA -0.067 52.920 53.050 -0.105 0.000 1.106 277 N CB -0.690 37.779 38.487 -0.029 0.000 1.422 277 N HN 0.314 nan 8.380 nan 0.000 0.521 278 Y N 0.731 121.090 120.300 0.097 0.000 2.712 278 Y HA -0.067 4.482 4.550 -0.001 0.000 0.333 278 Y C 1.772 177.703 175.900 0.051 0.000 1.225 278 Y CA 0.325 58.462 58.100 0.061 0.000 1.499 278 Y CB 0.456 38.943 38.460 0.045 0.000 1.288 278 Y HN 0.417 nan 8.280 nan 0.000 0.575 279 N N 1.325 120.143 118.700 0.196 0.000 2.409 279 N HA 0.079 4.818 4.740 -0.002 0.000 0.174 279 N C -0.869 174.714 175.510 0.122 0.000 1.037 279 N CA 0.088 53.212 53.050 0.125 0.000 0.898 279 N CB 0.404 38.945 38.487 0.091 0.000 1.010 279 N HN 0.317 nan 8.380 nan 0.000 0.445 280 L N 1.037 122.339 121.223 0.133 0.000 2.436 280 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 280 L C -1.827 175.051 176.870 0.014 0.000 0.974 280 L CA -0.595 54.298 54.840 0.088 0.000 0.826 280 L CB 1.792 43.935 42.059 0.139 0.000 1.291 280 L HN -0.093 nan 8.230 nan 0.000 0.406 281 I N 5.439 125.991 120.570 -0.030 0.000 2.447 281 I HA 0.481 4.650 4.170 -0.002 0.000 0.287 281 I C -1.000 175.072 176.117 -0.076 0.000 1.023 281 I CA -0.863 60.368 61.300 -0.114 0.000 1.083 281 I CB 2.104 40.040 38.000 -0.106 0.000 1.245 281 I HN 0.225 nan 8.210 nan 0.000 0.434 282 V N 6.868 126.715 119.914 -0.111 0.000 2.357 282 V HA 0.390 4.509 4.120 -0.002 0.000 0.284 282 V C -0.054 175.990 176.094 -0.083 0.000 1.018 282 V CA -0.450 61.813 62.300 -0.062 0.000 0.841 282 V CB 1.589 33.375 31.823 -0.061 0.000 0.991 282 V HN 0.719 nan 8.190 nan 0.000 0.437 283 M N 4.428 124.005 119.600 -0.037 0.000 2.066 283 M HA 0.443 4.922 4.480 -0.002 0.000 0.340 283 M C -0.635 175.637 176.300 -0.047 0.000 1.053 283 M CA -0.493 54.732 55.300 -0.125 0.000 0.983 283 M CB 0.842 33.211 32.600 -0.385 0.000 1.520 283 M HN 0.633 nan 8.290 nan 0.000 0.428 284 D N 4.055 124.461 120.400 0.009 0.000 2.345 284 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 284 D C -0.222 176.091 176.300 0.022 0.000 1.108 284 D CA 1.007 55.010 54.000 0.006 0.000 0.894 284 D CB 0.798 41.580 40.800 -0.029 0.000 1.203 284 D HN 0.660 nan 8.370 nan 0.000 0.430 285 E N 1.316 121.521 120.200 0.008 0.000 2.246 285 E HA -0.203 4.146 4.350 -0.002 0.000 0.211 285 E C 0.019 176.601 176.600 -0.031 0.000 1.278 285 E CA 0.735 57.132 56.400 -0.006 0.000 0.694 285 E CB -1.901 27.669 29.700 -0.217 0.000 1.166 285 E HN 0.494 nan 8.360 nan 0.000 0.370 286 A N 0.922 123.746 122.820 0.007 0.000 2.252 286 A HA -0.101 4.218 4.320 -0.002 0.000 0.207 286 A C 1.529 179.088 177.584 -0.043 0.000 1.194 286 A CA 1.077 53.005 52.037 -0.180 0.000 0.809 286 A CB -0.542 18.229 19.000 -0.382 0.000 0.814 286 A HN 0.568 nan 8.150 nan 0.000 0.482 287 H N -3.464 115.636 119.070 0.050 0.000 2.622 287 H HA 0.160 4.715 4.556 -0.002 0.000 0.269 287 H C 0.404 175.809 175.328 0.128 0.000 0.977 287 H CA -0.769 55.337 56.048 0.097 0.000 1.179 287 H CB -0.739 29.074 29.762 0.085 0.000 1.458 287 H HN 0.404 nan 8.280 nan 0.000 0.531 288 F N 4.452 124.014 119.950 -0.645 0.000 2.548 288 F HA -0.116 4.410 4.527 -0.001 0.000 0.403 288 F C 1.199 176.809 175.800 -0.317 0.000 1.004 288 F CA 0.684 58.405 58.000 -0.466 0.000 1.177 288 F CB 0.887 39.699 39.000 -0.313 0.000 0.974 288 F HN 0.210 nan 8.300 nan 0.000 0.541 289 T N 0.475 114.694 114.554 -0.558 0.000 3.144 289 T HA 0.029 4.378 4.350 -0.002 0.000 0.249 289 T C 0.162 174.151 174.700 -1.186 0.000 1.089 289 T CA -0.293 61.249 62.100 -0.929 0.000 0.989 289 T CB -0.458 67.721 68.868 -1.148 0.000 0.992 289 T HN 0.616 nan 8.240 nan 0.000 0.540 290 D N 3.134 122.779 120.400 -1.259 0.000 2.533 290 D HA 0.048 4.687 4.640 -0.002 0.000 0.236 290 D C -0.826 175.113 176.300 -0.602 0.000 1.137 290 D CA -1.580 51.844 54.000 -0.961 0.000 0.867 290 D CB 1.082 41.139 40.800 -1.239 0.000 1.170 290 D HN 0.016 nan 8.370 nan 0.000 0.474 291 P HA -0.193 nan 4.420 nan 0.000 0.216 291 P C 1.182 178.385 177.300 -0.162 0.000 1.150 291 P CA 0.917 63.874 63.100 -0.238 0.000 0.843 291 P CB -0.053 31.565 31.700 -0.137 0.000 0.787 292 C N -0.755 118.451 119.300 -0.155 0.000 2.435 292 C HA -0.017 4.442 4.460 -0.002 0.000 0.279 292 C C 3.234 178.188 174.990 -0.060 0.000 1.321 292 C CA 1.401 60.365 59.018 -0.089 0.000 1.752 292 C CB -1.897 25.803 27.740 -0.067 0.000 1.959 292 C HN 0.319 nan 8.230 nan 0.000 0.500 293 S N 0.449 116.092 115.700 -0.096 0.000 2.357 293 S HA -0.103 4.366 4.470 -0.002 0.000 0.221 293 S C 1.907 176.446 174.600 -0.101 0.000 1.031 293 S CA 1.613 59.788 58.200 -0.042 0.000 0.982 293 S CB -0.158 63.082 63.200 0.067 0.000 0.853 293 S HN 0.394 nan 8.310 nan 0.000 0.458 294 V N 2.361 122.205 119.914 -0.117 0.000 2.332 294 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 294 V C 2.809 178.934 176.094 0.052 0.000 1.055 294 V CA 1.863 64.161 62.300 -0.004 0.000 1.038 294 V CB -1.360 30.482 31.823 0.031 0.000 0.651 294 V HN 0.591 nan 8.190 nan 0.000 0.450 295 A N 0.004 122.837 122.820 0.021 0.000 1.902 295 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 295 A C 2.445 180.073 177.584 0.073 0.000 1.181 295 A CA 1.976 54.043 52.037 0.050 0.000 0.623 295 A CB -0.792 18.215 19.000 0.012 0.000 0.818 295 A HN 0.577 nan 8.150 nan 0.000 0.443 296 A N -0.232 122.612 122.820 0.040 0.000 1.940 296 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 296 A C 2.249 179.921 177.584 0.147 0.000 1.176 296 A CA 1.588 53.696 52.037 0.117 0.000 0.631 296 A CB -0.472 18.587 19.000 0.098 0.000 0.814 296 A HN 0.542 nan 8.150 nan 0.000 0.446 297 R N -1.022 119.487 120.500 0.015 0.000 2.115 297 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 297 R C 2.389 178.814 176.300 0.209 0.000 1.111 297 R CA 0.934 57.040 56.100 0.010 0.000 0.976 297 R CB -0.528 29.683 30.300 -0.149 0.000 0.870 297 R HN 0.550 nan 8.270 nan 0.000 0.445 298 G N 0.176 109.106 108.800 0.217 0.000 2.421 298 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.216 298 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.216 298 G C 1.242 176.272 174.900 0.215 0.000 1.171 298 G CA 0.637 45.872 45.100 0.225 0.000 0.775 298 G HN 0.338 nan 8.290 nan 0.000 0.543 299 Y N 1.310 121.677 120.300 0.111 0.000 2.097 299 Y HA -0.120 4.429 4.550 -0.002 0.000 0.282 299 Y C 2.659 178.650 175.900 0.151 0.000 1.152 299 Y CA 1.663 59.832 58.100 0.114 0.000 1.136 299 Y CB -0.189 38.332 38.460 0.102 0.000 0.975 299 Y HN 0.185 nan 8.280 nan 0.000 0.498 300 I N -0.124 120.640 120.570 0.324 0.000 2.163 300 I HA -0.355 3.814 4.170 -0.002 0.000 0.243 300 I C 2.586 178.744 176.117 0.069 0.000 1.085 300 I CA 1.755 63.186 61.300 0.218 0.000 1.347 300 I CB -0.743 37.438 38.000 0.300 0.000 1.044 300 I HN 0.330 nan 8.210 nan 0.000 0.408 301 S N -0.452 115.313 115.700 0.108 0.000 2.419 301 S HA -0.162 4.307 4.470 -0.002 0.000 0.233 301 S C 1.940 176.554 174.600 0.023 0.000 1.016 301 S CA 1.685 59.920 58.200 0.059 0.000 0.974 301 S CB -0.901 62.439 63.200 0.234 0.000 0.786 301 S HN 0.379 nan 8.310 nan 0.000 0.492 302 T N 2.220 116.771 114.554 -0.005 0.000 2.777 302 T HA 0.039 4.388 4.350 -0.002 0.000 0.266 302 T C 2.043 176.678 174.700 -0.109 0.000 1.040 302 T CA 0.974 63.038 62.100 -0.060 0.000 1.141 302 T CB -0.174 68.638 68.868 -0.092 0.000 0.868 302 T HN 0.294 nan 8.240 nan 0.000 0.444 303 R N 0.870 121.266 120.500 -0.172 0.000 2.081 303 R HA 0.006 4.345 4.340 -0.002 0.000 0.235 303 R C 2.489 178.750 176.300 -0.065 0.000 1.131 303 R CA 0.758 56.774 56.100 -0.141 0.000 0.960 303 R CB -1.390 28.829 30.300 -0.136 0.000 0.856 303 R HN 0.326 nan 8.270 nan 0.000 0.436 304 V N 1.444 121.324 119.914 -0.057 0.000 2.261 304 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 304 V C 2.337 178.407 176.094 -0.039 0.000 1.047 304 V CA 1.755 64.024 62.300 -0.053 0.000 1.015 304 V CB -0.487 31.283 31.823 -0.089 0.000 0.642 304 V HN 0.344 nan 8.190 nan 0.000 0.446 305 E N -0.475 119.705 120.200 -0.033 0.000 2.097 305 E HA -0.259 4.090 4.350 -0.002 0.000 0.196 305 E C 2.122 178.709 176.600 -0.021 0.000 1.000 305 E CA 1.559 57.946 56.400 -0.021 0.000 0.804 305 E CB -0.207 29.487 29.700 -0.011 0.000 0.740 305 E HN 0.527 nan 8.360 nan 0.000 0.454 306 M N -0.870 118.713 119.600 -0.028 0.000 2.632 306 M HA -0.024 4.455 4.480 -0.002 0.000 0.256 306 M C 1.198 177.488 176.300 -0.016 0.000 1.080 306 M CA 0.882 56.168 55.300 -0.023 0.000 1.084 306 M CB 0.310 32.890 32.600 -0.033 0.000 1.439 306 M HN 0.293 nan 8.290 nan 0.000 0.509 307 G N 0.288 109.078 108.800 -0.016 0.000 2.153 307 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 307 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 307 G C 0.594 175.494 174.900 -0.001 0.000 0.994 307 G CA 0.380 45.475 45.100 -0.008 0.000 0.698 307 G HN 0.466 nan 8.290 nan 0.000 0.521 308 E N -0.481 119.717 120.200 -0.005 0.000 2.385 308 E HA 0.446 4.795 4.350 -0.002 0.000 0.194 308 E C 1.281 177.897 176.600 0.026 0.000 1.013 308 E CA 1.153 57.558 56.400 0.009 0.000 0.866 308 E CB 0.519 30.221 29.700 0.003 0.000 0.832 308 E HN 1.202 nan 8.360 nan 0.000 0.500 309 A N 0.185 123.015 122.820 0.017 0.000 2.609 309 A HA 0.748 5.067 4.320 -0.002 0.000 0.291 309 A C -1.337 176.250 177.584 0.005 0.000 1.096 309 A CA -0.186 51.870 52.037 0.031 0.000 0.684 309 A CB 1.543 20.574 19.000 0.051 0.000 1.282 309 A HN 0.034 nan 8.150 nan 0.000 0.412 310 A N -0.142 122.685 122.820 0.013 0.000 2.340 310 A HA 0.938 5.258 4.320 -0.002 0.000 0.331 310 A C -0.028 177.520 177.584 -0.060 0.000 1.140 310 A CA 0.039 52.059 52.037 -0.029 0.000 0.801 310 A CB 1.149 20.149 19.000 -0.000 0.000 1.234 310 A HN 2.510 nan 8.150 nan 0.000 0.469 311 A N 1.301 124.040 122.820 -0.135 0.000 2.475 311 A HA 0.786 5.105 4.320 -0.002 0.000 0.301 311 A C -1.042 176.415 177.584 -0.212 0.000 1.059 311 A CA -0.401 51.536 52.037 -0.167 0.000 0.710 311 A CB 0.954 19.799 19.000 -0.258 0.000 1.288 311 A HN 0.755 nan 8.150 nan 0.000 0.408 312 I N 1.782 122.287 120.570 -0.108 0.000 2.447 312 I HA 0.388 4.557 4.170 -0.002 0.000 0.287 312 I C -1.418 174.800 176.117 0.168 0.000 1.023 312 I CA -0.274 60.987 61.300 -0.064 0.000 1.083 312 I CB 1.622 39.574 38.000 -0.080 0.000 1.245 312 I HN 0.437 nan 8.210 nan 0.000 0.434 313 F N 6.474 126.350 119.950 -0.123 0.000 2.361 313 F HA 0.511 5.036 4.527 -0.002 0.000 0.364 313 F C 0.143 175.912 175.800 -0.052 0.000 1.120 313 F CA -1.155 56.776 58.000 -0.115 0.000 1.102 313 F CB 1.201 40.103 39.000 -0.163 0.000 1.183 313 F HN 0.235 nan 8.300 nan 0.000 0.476 314 M N 3.226 122.897 119.600 0.118 0.000 2.205 314 M HA 0.477 4.956 4.480 -0.002 0.000 0.344 314 M C -0.077 176.272 176.300 0.083 0.000 1.085 314 M CA -0.241 55.101 55.300 0.070 0.000 1.001 314 M CB 2.072 34.688 32.600 0.027 0.000 1.626 314 M HN 0.555 nan 8.290 nan 0.000 0.442 315 T N 0.982 115.587 114.554 0.085 0.000 3.393 315 T HA 0.468 4.817 4.350 -0.002 0.000 0.359 315 T C 0.176 174.889 174.700 0.021 0.000 1.380 315 T CA -0.192 61.969 62.100 0.101 0.000 1.132 315 T CB 1.255 70.262 68.868 0.232 0.000 1.284 315 T HN 0.725 nan 8.240 nan 0.000 0.477 316 A N 2.771 125.571 122.820 -0.034 0.000 2.119 316 A HA 0.257 4.576 4.320 -0.002 0.000 0.217 316 A C 1.263 178.783 177.584 -0.106 0.000 1.153 316 A CA 1.419 53.421 52.037 -0.058 0.000 0.692 316 A CB -0.340 18.627 19.000 -0.054 0.000 0.799 316 A HN 1.224 nan 8.150 nan 0.000 0.458 317 T N -1.370 113.057 114.554 -0.211 0.000 3.504 317 T HA 0.447 4.796 4.350 -0.002 0.000 0.286 317 T C -3.007 171.618 174.700 -0.126 0.000 1.530 317 T CA -1.798 60.159 62.100 -0.238 0.000 1.652 317 T CB 1.182 69.799 68.868 -0.418 0.000 0.895 317 T HN 0.113 nan 8.240 nan 0.000 0.674 318 P HA 0.336 nan 4.420 nan 0.000 0.274 318 P C -2.732 174.635 177.300 0.111 0.000 1.237 318 P CA -1.610 61.557 63.100 0.112 0.000 0.793 318 P CB -0.299 31.472 31.700 0.119 0.000 0.977 319 P HA 0.027 nan 4.420 nan 0.000 0.263 319 P C 1.004 178.335 177.300 0.052 0.000 1.175 319 P CA 1.616 64.787 63.100 0.119 0.000 0.761 319 P CB -0.332 31.440 31.700 0.120 0.000 0.794 320 G N 1.409 110.228 108.800 0.032 0.000 2.176 320 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.232 320 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.232 320 G C 0.159 175.060 174.900 0.002 0.000 0.986 320 G CA -0.190 44.914 45.100 0.006 0.000 0.643 320 G HN 0.556 nan 8.290 nan 0.000 0.522 321 S N 0.235 115.937 115.700 0.002 0.000 2.528 321 S HA 0.592 5.061 4.470 -0.002 0.000 0.277 321 S C 1.399 175.980 174.600 -0.032 0.000 1.297 321 S CA 0.269 58.456 58.200 -0.022 0.000 1.052 321 S CB 1.008 64.180 63.200 -0.046 0.000 0.917 321 S HN 0.970 nan 8.310 nan 0.000 0.492 322 I N -1.722 118.823 120.570 -0.041 0.000 4.442 322 I HA 0.370 4.539 4.170 -0.002 0.000 0.331 322 I C -0.233 175.836 176.117 -0.080 0.000 1.364 322 I CA -0.328 60.942 61.300 -0.050 0.000 1.207 322 I CB 0.367 38.350 38.000 -0.028 0.000 1.298 322 I HN 0.328 nan 8.210 nan 0.000 0.463 323 D N 4.246 124.594 120.400 -0.086 0.000 2.339 323 D HA 0.276 4.915 4.640 -0.002 0.000 0.241 323 D C -1.671 174.494 176.300 -0.225 0.000 1.183 323 D CA -2.116 51.818 54.000 -0.110 0.000 0.859 323 D CB 1.781 42.551 40.800 -0.049 0.000 1.067 323 D HN 0.053 nan 8.370 nan 0.000 0.484 324 P HA 0.077 nan 4.420 nan 0.000 0.236 324 P C -0.262 176.541 177.300 -0.827 0.000 1.177 324 P CA 0.424 63.098 63.100 -0.710 0.000 0.773 324 P CB 0.065 31.132 31.700 -1.054 0.000 0.878 325 F N 0.882 120.735 119.950 -0.162 0.000 2.530 325 F HA 0.360 4.885 4.527 -0.002 0.000 0.318 325 F C -1.811 173.915 175.800 -0.124 0.000 1.356 325 F CA -2.781 55.120 58.000 -0.166 0.000 1.135 325 F CB -0.289 38.631 39.000 -0.134 0.000 1.315 325 F HN -0.098 nan 8.300 nan 0.000 0.549 326 P HA 0.029 nan 4.420 nan 0.000 0.293 326 P C -0.306 176.973 177.300 -0.034 0.000 1.298 326 P CA -0.479 62.611 63.100 -0.015 0.000 0.757 326 P CB 0.796 32.479 31.700 -0.029 0.000 1.262 327 Q N -0.042 119.710 119.800 -0.078 0.000 2.364 327 Q HA 0.269 4.608 4.340 -0.002 0.000 0.267 327 Q C -0.283 175.537 176.000 -0.300 0.000 0.999 327 Q CA 0.032 55.697 55.803 -0.230 0.000 0.886 327 Q CB 0.282 28.801 28.738 -0.364 0.000 1.243 327 Q HN 0.565 nan 8.270 nan 0.000 0.415 328 S N 2.246 117.779 115.700 -0.278 0.000 2.667 328 S HA 0.382 4.851 4.470 -0.002 0.000 0.292 328 S C 0.178 174.699 174.600 -0.131 0.000 1.126 328 S CA -0.959 57.163 58.200 -0.131 0.000 0.881 328 S CB 1.218 64.403 63.200 -0.026 0.000 1.132 328 S HN 0.717 nan 8.310 nan 0.000 0.492 329 N N 0.749 119.470 118.700 0.035 0.000 2.381 329 N HA 0.093 4.832 4.740 -0.002 0.000 0.182 329 N C 0.163 175.689 175.510 0.028 0.000 1.025 329 N CA 0.774 53.865 53.050 0.068 0.000 0.888 329 N CB -0.011 38.543 38.487 0.111 0.000 0.965 329 N HN 0.596 nan 8.380 nan 0.000 0.438 330 S N -0.424 115.288 115.700 0.021 0.000 2.546 330 S HA 0.508 4.977 4.470 -0.002 0.000 0.274 330 S C -2.815 171.793 174.600 0.013 0.000 1.121 330 S CA -1.494 56.719 58.200 0.021 0.000 0.887 330 S CB 1.626 64.849 63.200 0.038 0.000 1.094 330 S HN -0.233 nan 8.310 nan 0.000 0.474 331 P HA 0.305 nan 4.420 nan 0.000 0.266 331 P C -1.048 176.267 177.300 0.026 0.000 1.195 331 P CA 0.083 63.187 63.100 0.007 0.000 0.768 331 P CB 0.212 31.914 31.700 0.005 0.000 0.838 332 I N 1.548 122.133 120.570 0.025 0.000 2.404 332 I HA 0.239 4.408 4.170 -0.002 0.000 0.293 332 I C 0.708 176.854 176.117 0.049 0.000 0.992 332 I CA -0.670 60.663 61.300 0.055 0.000 1.149 332 I CB 1.636 39.677 38.000 0.068 0.000 1.315 332 I HN 0.262 nan 8.210 nan 0.000 0.446 333 E N 5.834 126.075 120.200 0.068 0.000 2.052 333 E HA 0.103 4.452 4.350 -0.002 0.000 0.283 333 E C -1.115 175.543 176.600 0.096 0.000 1.071 333 E CA -0.594 55.837 56.400 0.052 0.000 0.851 333 E CB 0.557 30.281 29.700 0.041 0.000 1.066 333 E HN 0.406 nan 8.360 nan 0.000 0.396 334 D N 5.214 125.668 120.400 0.090 0.000 2.316 334 D HA 0.233 4.872 4.640 -0.002 0.000 0.245 334 D C -0.080 176.321 176.300 0.169 0.000 1.171 334 D CA 0.085 54.217 54.000 0.220 0.000 0.856 334 D CB 0.790 41.637 40.800 0.078 0.000 1.090 334 D HN 0.413 nan 8.370 nan 0.000 0.476 335 I N 1.498 122.137 120.570 0.114 0.000 2.436 335 I HA 0.165 4.334 4.170 -0.002 0.000 0.289 335 I C 0.347 176.123 176.117 -0.570 0.000 1.010 335 I CA -0.818 60.379 61.300 -0.172 0.000 1.098 335 I CB 2.057 39.910 38.000 -0.244 0.000 1.266 335 I HN 0.165 nan 8.210 nan 0.000 0.434 336 E N 7.588 127.350 120.200 -0.730 0.000 2.146 336 E HA 0.507 4.856 4.350 -0.002 0.000 0.282 336 E C -0.933 175.280 176.600 -0.645 0.000 0.989 336 E CA -0.482 55.258 56.400 -1.100 0.000 0.799 336 E CB 0.911 30.078 29.700 -0.889 0.000 1.088 336 E HN 0.525 nan 8.360 nan 0.000 0.397 337 R N 2.916 123.042 120.500 -0.623 0.000 2.799 337 R HA 0.199 4.538 4.340 -0.002 0.000 0.270 337 R C -0.977 175.154 176.300 -0.281 0.000 1.010 337 R CA -1.031 54.781 56.100 -0.480 0.000 0.916 337 R CB 1.443 31.292 30.300 -0.751 0.000 1.228 337 R HN 0.609 nan 8.270 nan 0.000 0.469 338 E N 2.095 122.225 120.200 -0.116 0.000 2.366 338 E HA 0.124 4.474 4.350 -0.002 0.000 0.266 338 E C -0.897 175.851 176.600 0.247 0.000 1.015 338 E CA 0.063 56.509 56.400 0.077 0.000 0.906 338 E CB 0.510 30.303 29.700 0.156 0.000 0.979 338 E HN 0.315 nan 8.360 nan 0.000 0.443 339 I N 7.116 127.760 120.570 0.123 0.000 2.433 339 I HA 0.327 4.496 4.170 -0.002 0.000 0.292 339 I C -2.077 173.992 176.117 -0.079 0.000 1.001 339 I CA -2.659 58.658 61.300 0.028 0.000 1.119 339 I CB 1.896 39.871 38.000 -0.041 0.000 1.289 339 I HN 0.527 nan 8.210 nan 0.000 0.438 340 P HA 0.147 nan 4.420 nan 0.000 0.275 340 P C -0.392 176.929 177.300 0.035 0.000 1.227 340 P CA -0.130 62.772 63.100 -0.331 0.000 0.781 340 P CB 1.217 32.431 31.700 -0.809 0.000 0.906 341 E N 1.450 121.686 120.200 0.061 0.000 2.415 341 E HA 0.095 4.444 4.350 -0.002 0.000 0.197 341 E C 0.762 177.401 176.600 0.066 0.000 1.007 341 E CA 0.477 56.935 56.400 0.096 0.000 0.890 341 E CB 0.429 30.180 29.700 0.084 0.000 0.891 341 E HN 0.427 nan 8.360 nan 0.000 0.496 342 R N 0.118 120.663 120.500 0.075 0.000 3.076 342 R HA 0.437 4.776 4.340 -0.002 0.000 0.239 342 R C 0.222 176.608 176.300 0.143 0.000 1.392 342 R CA -0.875 55.266 56.100 0.067 0.000 1.044 342 R CB 0.219 30.554 30.300 0.059 0.000 1.389 342 R HN -0.150 nan 8.270 nan 0.000 0.498 343 S N 0.865 116.607 115.700 0.071 0.000 2.566 343 S HA 0.140 4.609 4.470 -0.002 0.000 0.280 343 S C -0.619 174.096 174.600 0.193 0.000 1.343 343 S CA 0.160 58.375 58.200 0.025 0.000 1.036 343 S CB 0.109 63.238 63.200 -0.117 0.000 0.866 343 S HN 0.426 nan 8.310 nan 0.000 0.526 344 W N 2.047 123.328 121.300 -0.031 0.000 3.032 344 W HA 0.627 5.286 4.660 -0.003 0.000 0.335 344 W C -0.130 176.422 176.519 0.056 0.000 1.154 344 W CA -0.873 56.505 57.345 0.054 0.000 1.204 344 W CB 0.595 30.129 29.460 0.123 0.000 1.416 344 W HN 0.434 nan 8.180 nan 0.000 0.521 345 N N 0.456 119.251 118.700 0.158 0.000 2.414 345 N HA 0.068 4.807 4.740 -0.002 0.000 0.177 345 N C -0.066 175.536 175.510 0.155 0.000 1.062 345 N CA 1.186 54.256 53.050 0.033 0.000 0.890 345 N CB 0.786 39.294 38.487 0.034 0.000 1.070 345 N HN 0.680 nan 8.380 nan 0.000 0.454 346 T N -5.271 109.488 114.554 0.341 0.000 2.711 346 T HA 0.536 4.885 4.350 -0.002 0.000 0.302 346 T C 0.713 175.603 174.700 0.316 0.000 1.373 346 T CA -0.061 62.217 62.100 0.297 0.000 1.000 346 T CB 2.058 71.011 68.868 0.142 0.000 1.483 346 T HN 0.077 nan 8.240 nan 0.000 0.499 347 G N -0.018 108.840 108.800 0.096 0.000 2.241 347 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.244 347 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.244 347 G C 0.043 174.664 174.900 -0.465 0.000 0.998 347 G CA 0.224 45.203 45.100 -0.202 0.000 0.621 347 G HN 0.823 nan 8.290 nan 0.000 0.519 348 F N 1.616 121.538 119.950 -0.047 0.000 2.831 348 F HA 0.416 4.942 4.527 -0.002 0.000 0.355 348 F C 1.143 176.689 175.800 -0.423 0.000 1.341 348 F CA -0.549 57.219 58.000 -0.386 0.000 1.201 348 F CB 0.814 39.216 39.000 -0.997 0.000 1.058 348 F HN -0.055 nan 8.300 nan 0.000 0.514 349 D N 0.825 121.230 120.400 0.007 0.000 2.144 349 D HA -0.209 4.430 4.640 -0.002 0.000 0.199 349 D C 2.234 178.561 176.300 0.045 0.000 0.984 349 D CA 1.570 55.614 54.000 0.072 0.000 0.834 349 D CB -0.172 40.701 40.800 0.122 0.000 0.955 349 D HN 0.542 nan 8.370 nan 0.000 0.465 350 W N 1.073 122.428 121.300 0.092 0.000 2.341 350 W HA -0.160 4.499 4.660 -0.002 0.000 0.283 350 W C 1.476 178.072 176.519 0.128 0.000 1.215 350 W CA 0.420 57.816 57.345 0.085 0.000 1.211 350 W CB -1.193 28.278 29.460 0.018 0.000 1.131 350 W HN 0.035 nan 8.180 nan 0.000 0.552 351 I N 2.058 122.194 120.570 -0.724 0.000 2.226 351 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 351 I C 2.657 178.865 176.117 0.150 0.000 1.100 351 I CA 2.636 63.635 61.300 -0.501 0.000 1.374 351 I CB -0.701 36.838 38.000 -0.769 0.000 1.057 351 I HN 0.016 nan 8.210 nan 0.000 0.413 352 T N -3.941 110.701 114.554 0.147 0.000 3.037 352 T HA 0.062 4.411 4.350 -0.002 0.000 0.251 352 T C 1.248 176.091 174.700 0.239 0.000 1.079 352 T CA 0.122 62.374 62.100 0.253 0.000 1.067 352 T CB -0.078 68.905 68.868 0.192 0.000 0.948 352 T HN 0.101 nan 8.240 nan 0.000 0.496 353 D N 0.447 120.975 120.400 0.215 0.000 2.277 353 D HA 0.077 4.716 4.640 -0.002 0.000 0.208 353 D C 0.302 176.730 176.300 0.213 0.000 0.962 353 D CA 0.199 54.313 54.000 0.190 0.000 0.865 353 D CB -0.380 40.525 40.800 0.175 0.000 0.939 353 D HN 0.482 nan 8.370 nan 0.000 0.510 354 Y N 2.405 122.796 120.300 0.150 0.000 2.712 354 Y HA -0.104 4.446 4.550 -0.000 0.000 0.333 354 Y C 1.480 177.426 175.900 0.077 0.000 1.225 354 Y CA 0.463 58.632 58.100 0.116 0.000 1.499 354 Y CB 0.698 39.231 38.460 0.123 0.000 1.288 354 Y HN -0.155 nan 8.280 nan 0.000 0.575 355 Q N 4.139 123.574 119.800 -0.609 0.000 2.250 355 Q HA 0.123 4.462 4.340 -0.002 0.000 0.200 355 Q C 1.180 176.897 176.000 -0.471 0.000 0.941 355 Q CA 0.813 56.371 55.803 -0.408 0.000 0.872 355 Q CB -0.083 28.477 28.738 -0.297 0.000 0.965 355 Q HN 0.930 nan 8.270 nan 0.000 0.480 356 G N 1.257 109.523 108.800 -0.890 0.000 2.546 356 G HA2 0.245 4.204 3.960 -0.002 0.000 0.239 356 G HA3 0.245 4.204 3.960 -0.002 0.000 0.239 356 G C -0.515 174.319 174.900 -0.110 0.000 1.476 356 G CA -0.440 44.425 45.100 -0.392 0.000 1.064 356 G HN 0.003 nan 8.290 nan 0.000 0.561 357 K N -0.158 120.220 120.400 -0.038 0.000 2.206 357 K HA 0.543 4.862 4.320 -0.002 0.000 0.264 357 K C -0.946 175.664 176.600 0.018 0.000 0.967 357 K CA -0.212 55.975 56.287 -0.166 0.000 0.844 357 K CB 1.934 34.089 32.500 -0.574 0.000 1.099 357 K HN 0.320 nan 8.250 nan 0.000 0.441 358 T N 1.429 115.926 114.554 -0.094 0.000 2.841 358 T HA 0.354 4.703 4.350 -0.002 0.000 0.283 358 T C -0.691 174.020 174.700 0.017 0.000 1.000 358 T CA -0.737 61.265 62.100 -0.163 0.000 0.977 358 T CB 1.423 69.927 68.868 -0.606 0.000 0.979 358 T HN 0.142 nan 8.240 nan 0.000 0.446 359 V N 3.595 123.520 119.914 0.020 0.000 2.370 359 V HA 0.451 4.570 4.120 -0.002 0.000 0.283 359 V C -0.931 175.188 176.094 0.042 0.000 1.023 359 V CA -0.943 61.283 62.300 -0.123 0.000 0.857 359 V CB 1.295 32.948 31.823 -0.283 0.000 0.985 359 V HN 0.806 nan 8.190 nan 0.000 0.443 360 W N 6.782 127.977 121.300 -0.176 0.000 2.411 360 W HA 0.611 5.269 4.660 -0.003 0.000 0.317 360 W C -1.395 175.032 176.519 -0.154 0.000 1.030 360 W CA -2.208 55.122 57.345 -0.024 0.000 1.239 360 W CB 1.416 30.933 29.460 0.096 0.000 1.304 360 W HN 0.415 nan 8.180 nan 0.000 0.437 361 F N 5.541 125.805 119.950 0.523 0.000 2.410 361 F HA 0.365 4.892 4.527 -0.001 0.000 0.348 361 F C 0.734 176.749 175.800 0.357 0.000 1.106 361 F CA -0.357 57.848 58.000 0.342 0.000 1.163 361 F CB 0.941 40.093 39.000 0.253 0.000 1.129 361 F HN 0.086 nan 8.300 nan 0.000 0.516 362 V N 2.035 122.139 119.914 0.317 0.000 2.769 362 V HA 0.506 4.625 4.120 -0.002 0.000 0.312 362 V C -2.128 174.066 176.094 0.167 0.000 1.061 362 V CA -1.905 60.502 62.300 0.179 0.000 0.931 362 V CB 1.816 33.625 31.823 -0.024 0.000 1.010 362 V HN 0.529 nan 8.190 nan 0.000 0.433 363 P HA 0.035 nan 4.420 nan 0.000 0.229 363 P C 0.473 177.816 177.300 0.072 0.000 1.160 363 P CA 1.192 64.356 63.100 0.108 0.000 0.777 363 P CB 0.319 32.072 31.700 0.088 0.000 0.814 364 S N -2.158 113.570 115.700 0.048 0.000 2.607 364 S HA 0.417 4.886 4.470 -0.002 0.000 0.273 364 S C 0.777 175.381 174.600 0.006 0.000 1.148 364 S CA -0.820 57.395 58.200 0.025 0.000 0.833 364 S CB 0.588 63.796 63.200 0.013 0.000 1.130 364 S HN -0.168 nan 8.310 nan 0.000 0.470 365 I N 1.152 121.724 120.570 0.003 0.000 2.315 365 I HA -0.068 4.101 4.170 -0.002 0.000 0.248 365 I C 2.689 178.788 176.117 -0.029 0.000 1.117 365 I CA 1.019 62.312 61.300 -0.012 0.000 1.404 365 I CB -0.328 37.670 38.000 -0.002 0.000 1.071 365 I HN 0.779 nan 8.210 nan 0.000 0.419 366 K N 1.655 122.043 120.400 -0.021 0.000 2.032 366 K HA -0.223 4.096 4.320 -0.002 0.000 0.209 366 K C 2.253 178.826 176.600 -0.045 0.000 1.048 366 K CA 1.789 58.060 56.287 -0.027 0.000 0.927 366 K CB -0.150 32.342 32.500 -0.013 0.000 0.712 366 K HN 0.311 nan 8.250 nan 0.000 0.441 367 A N 0.607 123.403 122.820 -0.041 0.000 1.933 367 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 367 A C 2.314 179.825 177.584 -0.122 0.000 1.175 367 A CA 1.894 53.895 52.037 -0.060 0.000 0.628 367 A CB -1.026 17.956 19.000 -0.029 0.000 0.814 367 A HN 0.568 nan 8.150 nan 0.000 0.444 368 G N 0.093 108.822 108.800 -0.118 0.000 2.418 368 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.217 368 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.217 368 G C 1.410 176.208 174.900 -0.170 0.000 1.158 368 G CA 1.019 46.017 45.100 -0.170 0.000 0.771 368 G HN 0.531 nan 8.290 nan 0.000 0.545 369 N N 0.997 119.626 118.700 -0.118 0.000 2.120 369 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 369 N C 1.828 177.260 175.510 -0.131 0.000 1.024 369 N CA 1.351 54.336 53.050 -0.109 0.000 0.852 369 N CB -0.447 37.996 38.487 -0.073 0.000 1.003 369 N HN 0.252 nan 8.380 nan 0.000 0.424 370 D N 0.959 121.283 120.400 -0.127 0.000 2.092 370 D HA -0.062 4.577 4.640 -0.002 0.000 0.193 370 D C 2.068 178.254 176.300 -0.190 0.000 0.994 370 D CA 0.829 54.749 54.000 -0.133 0.000 0.828 370 D CB -0.248 40.495 40.800 -0.096 0.000 0.963 370 D HN 0.210 nan 8.370 nan 0.000 0.450 371 I N 0.417 120.843 120.570 -0.241 0.000 2.226 371 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 371 I C 2.486 178.392 176.117 -0.351 0.000 1.100 371 I CA 1.074 62.172 61.300 -0.337 0.000 1.374 371 I CB -0.248 37.368 38.000 -0.638 0.000 1.057 371 I HN 0.015 nan 8.210 nan 0.000 0.413 372 A N 0.724 123.363 122.820 -0.301 0.000 1.930 372 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 372 A C 2.088 179.545 177.584 -0.212 0.000 1.175 372 A CA 1.989 53.881 52.037 -0.241 0.000 0.627 372 A CB -0.732 18.159 19.000 -0.181 0.000 0.815 372 A HN 0.455 nan 8.150 nan 0.000 0.443 373 N N 0.010 118.590 118.700 -0.199 0.000 2.104 373 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 373 N C 1.773 177.139 175.510 -0.241 0.000 1.024 373 N CA 1.763 54.703 53.050 -0.184 0.000 0.853 373 N CB -0.980 37.412 38.487 -0.159 0.000 1.008 373 N HN 0.477 nan 8.380 nan 0.000 0.424 374 C N 0.077 119.178 119.300 -0.331 0.000 2.429 374 C HA 0.078 4.537 4.460 -0.002 0.000 0.277 374 C C 2.757 177.456 174.990 -0.484 0.000 1.262 374 C CA 0.357 59.074 59.018 -0.503 0.000 1.733 374 C CB -1.355 25.918 27.740 -0.778 0.000 2.010 374 C HN 0.517 nan 8.230 nan 0.000 0.483 375 L N 0.235 121.221 121.223 -0.396 0.000 2.141 375 L HA -0.084 4.256 4.340 -0.002 0.000 0.209 375 L C 3.003 179.741 176.870 -0.220 0.000 1.094 375 L CA 1.356 55.999 54.840 -0.329 0.000 0.763 375 L CB -0.650 41.153 42.059 -0.427 0.000 0.908 375 L HN 0.325 nan 8.230 nan 0.000 0.437 376 R N 0.829 121.218 120.500 -0.185 0.000 2.081 376 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 376 R C 1.981 178.217 176.300 -0.106 0.000 1.131 376 R CA 1.411 57.441 56.100 -0.115 0.000 0.960 376 R CB -0.240 30.000 30.300 -0.099 0.000 0.856 376 R HN 0.436 nan 8.270 nan 0.000 0.436 377 K N 0.137 120.452 120.400 -0.142 0.000 2.551 377 K HA 0.086 4.405 4.320 -0.002 0.000 0.192 377 K C 0.558 177.088 176.600 -0.116 0.000 1.027 377 K CA 0.805 57.018 56.287 -0.123 0.000 1.059 377 K CB 0.464 32.879 32.500 -0.142 0.000 0.831 377 K HN -0.102 nan 8.250 nan 0.000 0.508 378 S N 0.447 116.077 115.700 -0.116 0.000 2.554 378 S HA 0.225 4.694 4.470 -0.002 0.000 0.226 378 S C 0.944 175.529 174.600 -0.024 0.000 0.980 378 S CA -0.043 58.114 58.200 -0.072 0.000 0.939 378 S CB 0.946 64.098 63.200 -0.080 0.000 0.832 378 S HN 0.654 nan 8.310 nan 0.000 0.486 379 G N 1.623 110.407 108.800 -0.026 0.000 2.136 379 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.242 379 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.242 379 G C -0.139 174.783 174.900 0.036 0.000 0.989 379 G CA -0.115 44.987 45.100 0.005 0.000 0.682 379 G HN 0.358 nan 8.290 nan 0.000 0.522 380 K N 0.464 120.881 120.400 0.029 0.000 2.201 380 K HA 0.575 4.894 4.320 -0.002 0.000 0.278 380 K C 0.812 177.474 176.600 0.102 0.000 1.027 380 K CA -0.532 55.814 56.287 0.098 0.000 0.909 380 K CB 0.511 33.050 32.500 0.065 0.000 1.062 380 K HN 0.307 nan 8.250 nan 0.000 0.465 381 R N 1.903 122.503 120.500 0.167 0.000 2.288 381 R HA 0.220 4.559 4.340 -0.002 0.000 0.330 381 R C -0.759 175.675 176.300 0.225 0.000 1.069 381 R CA -0.281 55.918 56.100 0.164 0.000 0.941 381 R CB 0.401 30.806 30.300 0.177 0.000 0.998 381 R HN 0.193 nan 8.270 nan 0.000 0.452 382 V N 6.201 126.191 119.914 0.127 0.000 2.444 382 V HA 0.355 4.474 4.120 -0.002 0.000 0.294 382 V C 0.049 176.150 176.094 0.011 0.000 1.022 382 V CA -0.701 61.657 62.300 0.097 0.000 0.850 382 V CB 1.743 33.572 31.823 0.011 0.000 0.992 382 V HN 0.630 nan 8.190 nan 0.000 0.426 383 I N 4.641 125.179 120.570 -0.053 0.000 2.315 383 I HA 0.371 4.540 4.170 -0.002 0.000 0.291 383 I C 0.188 176.217 176.117 -0.147 0.000 1.006 383 I CA -0.263 60.952 61.300 -0.141 0.000 1.265 383 I CB 1.278 39.102 38.000 -0.293 0.000 1.387 383 I HN 0.589 nan 8.210 nan 0.000 0.475 384 Q N 6.835 126.573 119.800 -0.104 0.000 2.278 384 Q HA 0.578 4.917 4.340 -0.002 0.000 0.257 384 Q C -1.017 174.948 176.000 -0.059 0.000 0.928 384 Q CA -0.498 55.250 55.803 -0.091 0.000 0.932 384 Q CB 2.437 31.130 28.738 -0.075 0.000 1.221 384 Q HN 0.557 nan 8.270 nan 0.000 0.434 385 L N 2.280 123.476 121.223 -0.045 0.000 2.362 385 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 385 L C -0.437 176.467 176.870 0.056 0.000 0.998 385 L CA -0.207 54.656 54.840 0.038 0.000 0.820 385 L CB 1.721 43.835 42.059 0.092 0.000 1.270 385 L HN 0.873 nan 8.230 nan 0.000 0.415 386 S N 1.861 117.618 115.700 0.094 0.000 2.683 386 S HA 0.289 4.758 4.470 -0.002 0.000 0.269 386 S C 0.474 175.133 174.600 0.099 0.000 1.165 386 S CA -0.669 57.579 58.200 0.080 0.000 0.840 386 S CB 1.189 64.416 63.200 0.045 0.000 1.169 386 S HN 0.733 nan 8.310 nan 0.000 0.490 387 R N 1.027 121.560 120.500 0.055 0.000 2.139 387 R HA -0.035 4.304 4.340 -0.002 0.000 0.243 387 R C 1.437 177.778 176.300 0.070 0.000 1.145 387 R CA 1.687 57.809 56.100 0.037 0.000 0.976 387 R CB -0.640 29.664 30.300 0.006 0.000 0.866 387 R HN 0.616 nan 8.270 nan 0.000 0.449 388 K N 0.327 120.765 120.400 0.063 0.000 2.243 388 K HA -0.002 4.317 4.320 -0.002 0.000 0.201 388 K C 1.481 178.122 176.600 0.067 0.000 1.051 388 K CA 1.547 57.867 56.287 0.056 0.000 0.970 388 K CB 0.358 32.880 32.500 0.035 0.000 0.755 388 K HN 0.464 nan 8.250 nan 0.000 0.465 389 T N -2.205 112.397 114.554 0.080 0.000 3.044 389 T HA 0.074 4.423 4.350 -0.002 0.000 0.260 389 T C 1.311 176.063 174.700 0.086 0.000 1.019 389 T CA -0.508 61.629 62.100 0.061 0.000 0.921 389 T CB -0.254 68.629 68.868 0.025 0.000 1.053 389 T HN 0.057 nan 8.240 nan 0.000 0.533 390 F N 3.579 123.535 119.950 0.010 0.000 2.043 390 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 390 F C 1.691 177.517 175.800 0.042 0.000 1.121 390 F CA 1.967 59.978 58.000 0.019 0.000 1.199 390 F CB -0.367 38.612 39.000 -0.034 0.000 0.968 390 F HN 0.076 nan 8.300 nan 0.000 0.478 391 D N -0.658 119.759 120.400 0.028 0.000 2.149 391 D HA -0.161 4.478 4.640 -0.002 0.000 0.198 391 D C 2.246 178.456 176.300 -0.150 0.000 0.990 391 D CA 1.968 55.924 54.000 -0.074 0.000 0.839 391 D CB -0.559 40.292 40.800 0.086 0.000 0.948 391 D HN 0.348 nan 8.370 nan 0.000 0.460 392 T N 0.489 114.989 114.554 -0.091 0.000 2.937 392 T HA -0.038 4.311 4.350 -0.002 0.000 0.260 392 T C 1.615 176.254 174.700 -0.102 0.000 1.051 392 T CA 0.637 62.692 62.100 -0.075 0.000 1.141 392 T CB 0.364 69.212 68.868 -0.034 0.000 0.879 392 T HN 0.053 nan 8.240 nan 0.000 0.459 393 E N -0.104 120.028 120.200 -0.114 0.000 2.276 393 E HA 0.073 4.422 4.350 -0.002 0.000 0.193 393 E C 1.599 178.124 176.600 -0.125 0.000 0.983 393 E CA 0.304 56.643 56.400 -0.100 0.000 0.861 393 E CB -0.148 29.515 29.700 -0.061 0.000 0.817 393 E HN 0.499 nan 8.360 nan 0.000 0.485 394 Y N 2.108 122.190 120.300 -0.364 0.000 2.200 394 Y HA -0.074 4.476 4.550 0.001 0.000 0.290 394 Y C -0.805 174.961 175.900 -0.222 0.000 1.137 394 Y CA 1.236 59.124 58.100 -0.353 0.000 1.163 394 Y CB -0.982 37.050 38.460 -0.713 0.000 0.988 394 Y HN 0.052 nan 8.280 nan 0.000 0.518 395 P HA -0.169 nan 4.420 nan 0.000 0.219 395 P C 1.025 178.238 177.300 -0.146 0.000 1.146 395 P CA 2.036 65.032 63.100 -0.174 0.000 0.808 395 P CB -0.060 31.576 31.700 -0.106 0.000 0.779 396 K N -0.880 119.438 120.400 -0.135 0.000 2.283 396 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 396 K C 1.928 178.488 176.600 -0.067 0.000 1.048 396 K CA 1.783 58.026 56.287 -0.074 0.000 0.948 396 K CB -0.667 31.790 32.500 -0.071 0.000 0.742 396 K HN 0.315 nan 8.250 nan 0.000 0.458 397 T N -1.133 113.287 114.554 -0.223 0.000 3.023 397 T HA 0.034 4.383 4.350 -0.002 0.000 0.266 397 T C 1.667 176.429 174.700 0.105 0.000 1.093 397 T CA 0.505 62.478 62.100 -0.211 0.000 1.129 397 T CB 0.201 68.870 68.868 -0.332 0.000 0.899 397 T HN -0.046 nan 8.240 nan 0.000 0.491 398 K N 1.142 121.495 120.400 -0.077 0.000 2.102 398 K HA 0.341 4.660 4.320 -0.002 0.000 0.208 398 K C 2.254 178.881 176.600 0.045 0.000 1.027 398 K CA 0.670 56.937 56.287 -0.034 0.000 0.958 398 K CB -0.656 31.767 32.500 -0.128 0.000 0.819 398 K HN 0.332 nan 8.250 nan 0.000 0.453 399 L N 1.385 122.618 121.223 0.016 0.000 2.313 399 L HA 0.000 4.339 4.340 -0.002 0.000 0.214 399 L C 0.965 177.866 176.870 0.051 0.000 1.119 399 L CA 0.523 55.378 54.840 0.024 0.000 0.809 399 L CB -0.328 41.731 42.059 0.001 0.000 0.933 399 L HN 0.096 nan 8.230 nan 0.000 0.449 400 T N -1.456 113.158 114.554 0.099 0.000 2.936 400 T HA 0.310 4.659 4.350 -0.002 0.000 0.282 400 T C -0.519 174.287 174.700 0.176 0.000 1.003 400 T CA -0.686 61.490 62.100 0.127 0.000 1.005 400 T CB 1.652 70.602 68.868 0.138 0.000 1.097 400 T HN -0.143 nan 8.240 nan 0.000 0.532 401 D N 1.232 121.691 120.400 0.098 0.000 2.192 401 D HA 0.463 5.102 4.640 -0.002 0.000 0.246 401 D C -0.488 175.853 176.300 0.069 0.000 1.042 401 D CA -0.382 53.591 54.000 -0.046 0.000 0.847 401 D CB 1.206 41.945 40.800 -0.101 0.000 1.186 401 D HN 0.538 nan 8.370 nan 0.000 0.461 402 W N 0.860 122.169 121.300 0.014 0.000 3.018 402 W HA 0.384 5.045 4.660 0.001 0.000 0.352 402 W C -0.685 175.858 176.519 0.039 0.000 1.230 402 W CA -0.643 56.720 57.345 0.030 0.000 1.162 402 W CB 0.516 29.991 29.460 0.024 0.000 1.483 402 W HN 0.108 nan 8.180 nan 0.000 0.584 403 D N 0.114 120.781 120.400 0.444 0.000 2.615 403 D HA 0.205 4.844 4.640 -0.002 0.000 0.259 403 D C -0.317 176.233 176.300 0.418 0.000 0.999 403 D CA 1.023 55.224 54.000 0.334 0.000 0.938 403 D CB 0.621 41.673 40.800 0.419 0.000 1.121 403 D HN 0.041 nan 8.370 nan 0.000 0.487 404 F N 0.454 120.671 119.950 0.445 0.000 2.551 404 F HA 0.419 4.945 4.527 -0.002 0.000 0.316 404 F C -0.268 175.552 175.800 0.034 0.000 1.089 404 F CA -1.044 57.142 58.000 0.310 0.000 0.915 404 F CB 2.615 41.734 39.000 0.199 0.000 1.186 404 F HN -0.423 nan 8.300 nan 0.000 0.456 405 V N 4.231 124.094 119.914 -0.085 0.000 2.334 405 V HA 0.339 4.458 4.120 -0.002 0.000 0.281 405 V C -0.576 175.392 176.094 -0.210 0.000 1.016 405 V CA -0.730 61.316 62.300 -0.423 0.000 0.832 405 V CB 1.455 32.689 31.823 -0.982 0.000 0.999 405 V HN 0.475 nan 8.190 nan 0.000 0.439 406 V N 4.753 124.579 119.914 -0.145 0.000 2.364 406 V HA 0.523 4.642 4.120 -0.002 0.000 0.272 406 V C 0.318 176.302 176.094 -0.184 0.000 1.036 406 V CA 0.047 62.259 62.300 -0.147 0.000 0.880 406 V CB 1.501 33.207 31.823 -0.194 0.000 0.991 406 V HN 0.903 nan 8.190 nan 0.000 0.460 407 T N 3.363 117.790 114.554 -0.213 0.000 2.900 407 T HA 0.571 4.920 4.350 -0.002 0.000 0.295 407 T C 0.185 174.865 174.700 -0.034 0.000 1.044 407 T CA -0.060 61.940 62.100 -0.166 0.000 0.995 407 T CB 1.707 70.408 68.868 -0.277 0.000 1.072 407 T HN 0.874 nan 8.240 nan 0.000 0.473 408 T N 1.121 115.711 114.554 0.061 0.000 2.753 408 T HA 0.288 4.637 4.350 -0.002 0.000 0.309 408 T C 0.753 175.622 174.700 0.281 0.000 1.043 408 T CA -0.369 61.825 62.100 0.157 0.000 0.964 408 T CB 0.166 69.098 68.868 0.107 0.000 1.206 408 T HN 0.525 nan 8.240 nan 0.000 0.528 409 D N -0.355 120.209 120.400 0.272 0.000 2.371 409 D HA 0.042 4.681 4.640 -0.002 0.000 0.234 409 D C 1.625 178.037 176.300 0.188 0.000 1.049 409 D CA 0.100 54.270 54.000 0.282 0.000 0.907 409 D CB -0.296 40.624 40.800 0.200 0.000 0.891 409 D HN 0.520 nan 8.370 nan 0.000 0.531 410 I N 0.224 120.877 120.570 0.139 0.000 2.423 410 I HA -0.255 3.914 4.170 -0.002 0.000 0.254 410 I C 1.405 177.565 176.117 0.072 0.000 1.151 410 I CA 1.077 62.404 61.300 0.044 0.000 1.421 410 I CB 0.288 38.301 38.000 0.021 0.000 1.079 410 I HN -0.176 nan 8.210 nan 0.000 0.431 411 S N -0.421 115.428 115.700 0.250 0.000 2.540 411 S HA 0.000 4.469 4.470 -0.002 0.000 0.218 411 S C 1.431 176.345 174.600 0.523 0.000 0.977 411 S CA -0.108 58.321 58.200 0.382 0.000 0.918 411 S CB 0.186 63.718 63.200 0.553 0.000 0.806 411 S HN 0.465 nan 8.310 nan 0.000 0.496 412 E N 1.229 121.694 120.200 0.441 0.000 2.070 412 E HA -0.125 4.224 4.350 -0.002 0.000 0.197 412 E C 0.188 176.864 176.600 0.126 0.000 1.004 412 E CA 1.028 57.563 56.400 0.225 0.000 0.805 412 E CB 0.068 29.803 29.700 0.059 0.000 0.744 412 E HN 0.427 nan 8.360 nan 0.000 0.451 413 M N -1.655 117.971 119.600 0.044 0.000 2.537 413 M HA 0.360 4.839 4.480 -0.002 0.000 0.324 413 M C 0.881 177.164 176.300 -0.028 0.000 1.187 413 M CA 0.406 55.700 55.300 -0.011 0.000 0.993 413 M CB 2.201 34.729 32.600 -0.120 0.000 1.666 413 M HN 0.234 nan 8.290 nan 0.000 0.461 414 G N 0.773 109.559 108.800 -0.023 0.000 2.458 414 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.237 414 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.237 414 G C 0.353 175.224 174.900 -0.048 0.000 1.113 414 G CA 0.118 45.189 45.100 -0.048 0.000 0.655 414 G HN 1.099 nan 8.290 nan 0.000 0.513 415 A N 0.496 123.274 122.820 -0.070 0.000 2.511 415 A HA 0.500 4.819 4.320 -0.002 0.000 0.242 415 A C 0.434 177.876 177.584 -0.237 0.000 1.069 415 A CA 0.498 52.389 52.037 -0.243 0.000 0.763 415 A CB 0.095 18.764 19.000 -0.551 0.000 1.001 415 A HN 0.467 nan 8.150 nan 0.000 0.498 416 N N 2.584 121.134 118.700 -0.250 0.000 2.898 416 N HA 0.259 4.998 4.740 -0.002 0.000 0.245 416 N C -0.476 174.987 175.510 -0.077 0.000 1.185 416 N CA 0.055 53.049 53.050 -0.093 0.000 0.879 416 N CB 0.602 39.079 38.487 -0.016 0.000 1.157 416 N HN 0.671 nan 8.380 nan 0.000 0.503 417 F N 1.036 121.099 119.950 0.188 0.000 2.558 417 F HA 0.131 4.657 4.527 -0.003 0.000 0.298 417 F C 0.986 176.960 175.800 0.291 0.000 1.119 417 F CA -0.071 58.084 58.000 0.260 0.000 1.451 417 F CB 0.182 39.366 39.000 0.306 0.000 1.091 417 F HN 0.131 nan 8.300 nan 0.000 0.563 418 R N -0.272 120.425 120.500 0.328 0.000 3.333 418 R HA -0.178 4.161 4.340 -0.002 0.000 0.256 418 R C -0.139 176.257 176.300 0.160 0.000 1.010 418 R CA 0.175 56.391 56.100 0.193 0.000 0.680 418 R CB -2.409 27.961 30.300 0.116 0.000 1.102 418 R HN 0.249 nan 8.270 nan 0.000 0.440 419 A N -0.374 122.597 122.820 0.251 0.000 2.256 419 A HA 0.710 5.029 4.320 -0.002 0.000 0.318 419 A C 1.361 179.033 177.584 0.146 0.000 1.103 419 A CA 0.130 52.282 52.037 0.191 0.000 0.860 419 A CB 1.056 20.257 19.000 0.334 0.000 1.182 419 A HN 0.295 nan 8.150 nan 0.000 0.501 420 G N -1.025 107.860 108.800 0.142 0.000 2.656 420 G HA2 0.314 4.273 3.960 -0.002 0.000 0.211 420 G HA3 0.314 4.273 3.960 -0.002 0.000 0.211 420 G C 0.660 175.665 174.900 0.175 0.000 1.137 420 G CA 0.246 45.464 45.100 0.196 0.000 0.802 420 G HN 0.730 nan 8.290 nan 0.000 0.527 421 R N -0.205 120.353 120.500 0.096 0.000 2.564 421 R HA 0.533 4.872 4.340 -0.002 0.000 0.284 421 R C -1.908 174.422 176.300 0.049 0.000 1.031 421 R CA -0.402 55.673 56.100 -0.041 0.000 0.904 421 R CB 2.342 32.355 30.300 -0.479 0.000 1.199 421 R HN -0.060 nan 8.270 nan 0.000 0.443 422 V N 5.940 125.944 119.914 0.149 0.000 2.483 422 V HA 0.479 4.598 4.120 -0.002 0.000 0.295 422 V C 0.030 176.189 176.094 0.107 0.000 1.035 422 V CA -0.606 61.844 62.300 0.250 0.000 0.896 422 V CB 1.784 33.908 31.823 0.502 0.000 0.986 422 V HN 0.642 nan 8.190 nan 0.000 0.447 423 I N 3.870 124.472 120.570 0.054 0.000 2.355 423 I HA 0.415 4.584 4.170 -0.002 0.000 0.288 423 I C -0.952 175.157 176.117 -0.013 0.000 0.999 423 I CA -0.210 60.981 61.300 -0.181 0.000 1.163 423 I CB 1.646 39.262 38.000 -0.639 0.000 1.316 423 I HN 0.542 nan 8.210 nan 0.000 0.454 424 D N 9.111 129.491 120.400 -0.033 0.000 2.389 424 D HA 0.300 4.939 4.640 -0.002 0.000 0.256 424 D C -1.844 174.514 176.300 0.097 0.000 1.239 424 D CA -2.142 51.944 54.000 0.144 0.000 0.925 424 D CB 2.016 42.960 40.800 0.241 0.000 1.145 424 D HN 0.133 nan 8.370 nan 0.000 0.542 425 P HA -0.097 nan 4.420 nan 0.000 0.225 425 P C -0.039 177.346 177.300 0.142 0.000 1.148 425 P CA 0.368 63.551 63.100 0.138 0.000 0.779 425 P CB 0.200 32.022 31.700 0.202 0.000 0.780 426 R N -1.832 118.759 120.500 0.152 0.000 3.651 426 R HA -0.146 4.193 4.340 -0.002 0.000 0.292 426 R C -0.150 176.213 176.300 0.105 0.000 1.161 426 R CA 0.432 56.606 56.100 0.123 0.000 0.787 426 R CB -1.579 28.805 30.300 0.140 0.000 1.249 426 R HN 0.229 nan 8.270 nan 0.000 0.476 427 R N -0.093 120.476 120.500 0.114 0.000 2.803 427 R HA 0.678 5.017 4.340 -0.002 0.000 0.276 427 R C -0.502 175.855 176.300 0.094 0.000 0.978 427 R CA -0.150 56.008 56.100 0.096 0.000 0.939 427 R CB 1.552 31.911 30.300 0.097 0.000 1.179 427 R HN 0.389 nan 8.270 nan 0.000 0.472 428 C N 0.030 119.373 119.300 0.072 0.000 3.239 428 C HA 0.585 5.044 4.460 -0.002 0.000 0.329 428 C C -0.937 174.072 174.990 0.031 0.000 1.252 428 C CA -1.266 57.790 59.018 0.064 0.000 1.323 428 C CB 0.458 28.244 27.740 0.076 0.000 1.663 428 C HN 0.670 nan 8.230 nan 0.000 0.487 429 L N 2.346 123.577 121.223 0.013 0.000 2.334 429 L HA 0.566 4.905 4.340 -0.002 0.000 0.277 429 L C 0.188 177.016 176.870 -0.071 0.000 1.075 429 L CA 0.039 54.860 54.840 -0.031 0.000 0.804 429 L CB 1.237 43.273 42.059 -0.038 0.000 1.174 429 L HN 0.852 nan 8.230 nan 0.000 0.438 430 K N 5.701 126.012 120.400 -0.148 0.000 2.426 430 K HA 0.491 4.810 4.320 -0.002 0.000 0.254 430 K C -2.691 173.656 176.600 -0.421 0.000 0.936 430 K CA -1.796 54.296 56.287 -0.325 0.000 0.801 430 K CB 2.366 34.687 32.500 -0.298 0.000 1.139 430 K HN 0.144 nan 8.250 nan 0.000 0.424 431 P HA 0.100 nan 4.420 nan 0.000 0.276 431 P C -0.859 176.144 177.300 -0.495 0.000 1.235 431 P CA -0.389 62.443 63.100 -0.446 0.000 0.772 431 P CB 1.150 32.641 31.700 -0.349 0.000 0.871 432 V N 5.444 125.145 119.914 -0.354 0.000 2.588 432 V HA 0.342 4.461 4.120 -0.002 0.000 0.304 432 V C 0.480 176.394 176.094 -0.299 0.000 1.042 432 V CA -0.792 61.335 62.300 -0.288 0.000 0.877 432 V CB 1.997 33.696 31.823 -0.206 0.000 0.996 432 V HN 0.377 nan 8.190 nan 0.000 0.425 433 I N 5.522 125.922 120.570 -0.283 0.000 2.379 433 I HA 0.274 4.443 4.170 -0.002 0.000 0.290 433 I C -0.186 175.823 176.117 -0.181 0.000 1.063 433 I CA 0.021 61.123 61.300 -0.331 0.000 1.351 433 I CB 0.549 38.379 38.000 -0.285 0.000 1.410 433 I HN 0.336 nan 8.210 nan 0.000 0.505 434 L N 6.276 127.397 121.223 -0.171 0.000 2.334 434 L HA 0.322 4.661 4.340 -0.002 0.000 0.277 434 L C 1.045 177.904 176.870 -0.018 0.000 1.075 434 L CA -0.174 54.620 54.840 -0.076 0.000 0.804 434 L CB 1.375 43.397 42.059 -0.063 0.000 1.174 434 L HN 0.670 nan 8.230 nan 0.000 0.438 435 T N -3.521 111.040 114.554 0.010 0.000 2.985 435 T HA 0.056 4.405 4.350 -0.002 0.000 0.254 435 T C 0.482 175.206 174.700 0.041 0.000 1.021 435 T CA -0.358 61.768 62.100 0.044 0.000 0.957 435 T CB 0.032 68.928 68.868 0.048 0.000 1.047 435 T HN 0.421 nan 8.240 nan 0.000 0.511 436 D N 3.248 123.664 120.400 0.025 0.000 2.483 436 D HA 0.334 4.973 4.640 -0.002 0.000 0.261 436 D C 1.308 177.629 176.300 0.035 0.000 1.318 436 D CA 1.382 55.397 54.000 0.025 0.000 1.201 436 D CB -0.347 40.462 40.800 0.014 0.000 1.127 436 D HN 0.615 nan 8.370 nan 0.000 0.519 437 G N 3.873 112.699 108.800 0.043 0.000 2.499 437 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.232 437 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.232 437 G C -2.382 172.563 174.900 0.076 0.000 1.251 437 G CA -1.062 44.069 45.100 0.052 0.000 0.917 437 G HN 0.368 nan 8.290 nan 0.000 0.580 438 P HA 0.364 nan 4.420 nan 0.000 0.268 438 P C -0.046 177.353 177.300 0.164 0.000 1.204 438 P CA 0.169 63.346 63.100 0.128 0.000 0.768 438 P CB 0.744 32.513 31.700 0.114 0.000 0.842 439 E N 3.571 123.916 120.200 0.241 0.000 2.415 439 E HA 0.083 4.432 4.350 -0.002 0.000 0.263 439 E C 0.120 176.929 176.600 0.348 0.000 0.995 439 E CA -0.180 56.395 56.400 0.293 0.000 0.915 439 E CB 0.322 30.283 29.700 0.435 0.000 0.951 439 E HN 0.381 nan 8.360 nan 0.000 0.449 440 R N 1.033 121.548 120.500 0.025 0.000 2.716 440 R HA 0.468 4.807 4.340 -0.002 0.000 0.271 440 R C -1.847 174.126 176.300 -0.545 0.000 1.028 440 R CA -0.907 55.080 56.100 -0.189 0.000 0.883 440 R CB 0.993 31.322 30.300 0.049 0.000 1.250 440 R HN 0.229 nan 8.270 nan 0.000 0.465 441 V N 2.831 122.349 119.914 -0.660 0.000 2.435 441 V HA 0.517 4.636 4.120 -0.002 0.000 0.290 441 V C 0.384 176.283 176.094 -0.325 0.000 1.030 441 V CA -0.717 61.236 62.300 -0.579 0.000 0.881 441 V CB 1.297 32.712 31.823 -0.680 0.000 0.983 441 V HN 0.705 nan 8.190 nan 0.000 0.445 442 I N 1.939 122.347 120.570 -0.271 0.000 2.797 442 I HA 0.657 4.826 4.170 -0.002 0.000 0.307 442 I C -0.857 175.129 176.117 -0.219 0.000 1.033 442 I CA -1.062 60.118 61.300 -0.199 0.000 1.071 442 I CB 2.042 39.965 38.000 -0.127 0.000 1.255 442 I HN 0.351 nan 8.210 nan 0.000 0.445 443 L N 4.224 125.334 121.223 -0.188 0.000 2.268 443 L HA 0.605 4.944 4.340 -0.002 0.000 0.289 443 L C 0.396 177.191 176.870 -0.124 0.000 1.064 443 L CA -0.318 54.420 54.840 -0.170 0.000 0.824 443 L CB 1.096 43.064 42.059 -0.152 0.000 1.202 443 L HN 0.827 nan 8.230 nan 0.000 0.433 444 A N 3.047 125.785 122.820 -0.137 0.000 2.310 444 A HA 0.883 5.203 4.320 -0.002 0.000 0.299 444 A C 0.528 178.069 177.584 -0.072 0.000 1.147 444 A CA 0.457 52.435 52.037 -0.098 0.000 0.818 444 A CB 0.983 19.918 19.000 -0.108 0.000 1.096 444 A HN 0.873 nan 8.150 nan 0.000 0.495 445 G N 1.372 110.148 108.800 -0.041 0.000 2.306 445 G HA2 0.194 4.153 3.960 -0.002 0.000 0.262 445 G HA3 0.194 4.153 3.960 -0.002 0.000 0.262 445 G C -3.040 171.858 174.900 -0.004 0.000 1.263 445 G CA -0.483 44.606 45.100 -0.018 0.000 1.088 445 G HN 0.821 nan 8.290 nan 0.000 0.489 446 P HA 0.516 nan 4.420 nan 0.000 0.266 446 P C -0.003 177.310 177.300 0.023 0.000 1.195 446 P CA 0.096 63.209 63.100 0.021 0.000 0.768 446 P CB 0.420 32.144 31.700 0.040 0.000 0.838 447 I N -0.086 120.498 120.570 0.023 0.000 2.846 447 I HA 0.672 4.841 4.170 -0.002 0.000 0.307 447 I C -2.788 173.355 176.117 0.044 0.000 1.053 447 I CA -3.533 57.784 61.300 0.028 0.000 1.050 447 I CB 1.794 39.803 38.000 0.015 0.000 1.239 447 I HN 0.068 nan 8.210 nan 0.000 0.439 448 P HA 0.059 nan 4.420 nan 0.000 0.266 448 P C -0.096 177.238 177.300 0.056 0.000 1.195 448 P CA -0.254 62.880 63.100 0.056 0.000 0.768 448 P CB 0.505 32.236 31.700 0.052 0.000 0.838 449 V N 0.532 120.480 119.914 0.056 0.000 3.376 449 V HA 0.301 4.420 4.120 -0.002 0.000 0.303 449 V C 0.561 176.677 176.094 0.038 0.000 1.100 449 V CA -0.255 62.076 62.300 0.051 0.000 1.126 449 V CB -0.424 31.422 31.823 0.038 0.000 1.085 449 V HN 0.694 nan 8.190 nan 0.000 0.480 450 T N -0.697 113.884 114.554 0.044 0.000 2.860 450 T HA 0.317 4.666 4.350 -0.002 0.000 0.299 450 T C -1.659 173.027 174.700 -0.022 0.000 1.045 450 T CA -0.785 61.335 62.100 0.033 0.000 1.071 450 T CB 0.627 69.535 68.868 0.066 0.000 0.985 450 T HN 0.642 nan 8.240 nan 0.000 0.537 451 P HA -0.042 nan 4.420 nan 0.000 0.218 451 P C 1.657 178.877 177.300 -0.134 0.000 1.148 451 P CA 1.396 64.425 63.100 -0.119 0.000 0.822 451 P CB -0.294 31.340 31.700 -0.109 0.000 0.784 452 A N -0.685 122.086 122.820 -0.081 0.000 1.883 452 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 452 A C 2.414 179.935 177.584 -0.104 0.000 1.186 452 A CA 2.276 54.249 52.037 -0.106 0.000 0.624 452 A CB -1.574 17.396 19.000 -0.050 0.000 0.822 452 A HN 0.117 nan 8.150 nan 0.000 0.444 453 S N -0.453 115.221 115.700 -0.044 0.000 2.368 453 S HA -0.031 4.438 4.470 -0.002 0.000 0.225 453 S C 2.301 176.826 174.600 -0.126 0.000 1.030 453 S CA 1.203 59.373 58.200 -0.049 0.000 0.999 453 S CB -0.438 62.759 63.200 -0.005 0.000 0.844 453 S HN 0.796 nan 8.310 nan 0.000 0.459 454 A N 1.505 124.243 122.820 -0.136 0.000 1.898 454 A HA 0.123 4.442 4.320 -0.002 0.000 0.216 454 A C 2.355 179.766 177.584 -0.288 0.000 1.181 454 A CA 1.694 53.630 52.037 -0.168 0.000 0.620 454 A CB -1.119 17.769 19.000 -0.186 0.000 0.819 454 A HN 0.511 nan 8.150 nan 0.000 0.442 455 A N -0.986 121.656 122.820 -0.297 0.000 1.883 455 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 455 A C 2.147 179.595 177.584 -0.227 0.000 1.186 455 A CA 1.758 53.617 52.037 -0.296 0.000 0.624 455 A CB -0.529 18.326 19.000 -0.242 0.000 0.822 455 A HN 0.515 nan 8.150 nan 0.000 0.444 456 Q N -0.347 119.344 119.800 -0.181 0.000 2.050 456 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 456 Q C 2.288 178.218 176.000 -0.117 0.000 0.980 456 Q CA 1.719 57.452 55.803 -0.118 0.000 0.840 456 Q CB -0.368 28.331 28.738 -0.064 0.000 0.898 456 Q HN 0.728 nan 8.270 nan 0.000 0.424 457 R N 0.264 120.625 120.500 -0.232 0.000 2.073 457 R HA -0.091 4.248 4.340 -0.002 0.000 0.234 457 R C 2.427 178.698 176.300 -0.049 0.000 1.134 457 R CA 1.345 57.251 56.100 -0.323 0.000 0.952 457 R CB -0.357 29.582 30.300 -0.603 0.000 0.850 457 R HN 0.149 nan 8.270 nan 0.000 0.433 458 R N 0.649 120.989 120.500 -0.266 0.000 2.105 458 R HA -0.112 4.227 4.340 -0.002 0.000 0.239 458 R C 2.135 178.353 176.300 -0.136 0.000 1.135 458 R CA 1.683 57.492 56.100 -0.485 0.000 0.967 458 R CB -0.505 29.156 30.300 -1.066 0.000 0.861 458 R HN 0.346 nan 8.270 nan 0.000 0.442 459 G N 0.315 109.063 108.800 -0.087 0.000 2.535 459 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 459 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 459 G C 1.160 176.121 174.900 0.102 0.000 1.122 459 G CA 0.018 45.122 45.100 0.007 0.000 0.769 459 G HN 0.187 nan 8.290 nan 0.000 0.549 460 R N -0.125 120.487 120.500 0.187 0.000 2.189 460 R HA 0.066 4.405 4.340 -0.002 0.000 0.223 460 R C 1.012 177.478 176.300 0.276 0.000 1.092 460 R CA 0.354 56.639 56.100 0.308 0.000 0.989 460 R CB -0.632 29.983 30.300 0.525 0.000 0.876 460 R HN 0.615 nan 8.270 nan 0.000 0.457 461 I N -5.354 115.344 120.570 0.213 0.000 3.264 461 I HA 0.646 4.815 4.170 -0.002 0.000 0.309 461 I C 0.997 177.190 176.117 0.125 0.000 1.099 461 I CA -1.018 60.391 61.300 0.182 0.000 0.989 461 I CB 0.766 38.884 38.000 0.196 0.000 1.250 461 I HN 0.088 nan 8.210 nan 0.000 0.478 462 G N 1.057 109.924 108.800 0.112 0.000 2.225 462 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.267 462 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.267 462 G C 0.840 175.789 174.900 0.081 0.000 1.024 462 G CA 0.821 45.971 45.100 0.083 0.000 0.784 462 G HN 0.783 nan 8.290 nan 0.000 0.507 463 R N -0.817 119.740 120.500 0.095 0.000 2.254 463 R HA 0.082 4.421 4.340 -0.002 0.000 0.195 463 R C 0.696 177.044 176.300 0.079 0.000 0.957 463 R CA 0.350 56.506 56.100 0.093 0.000 1.024 463 R CB 0.211 30.571 30.300 0.101 0.000 0.952 463 R HN 0.286 nan 8.270 nan 0.000 0.484 464 N N 1.036 119.779 118.700 0.071 0.000 2.469 464 N HA 0.154 4.893 4.740 -0.002 0.000 0.253 464 N C -2.214 173.325 175.510 0.048 0.000 0.970 464 N CA -2.514 50.569 53.050 0.057 0.000 0.940 464 N CB 1.783 40.301 38.487 0.053 0.000 1.128 464 N HN -0.248 nan 8.380 nan 0.000 0.503 465 P HA -0.052 nan 4.420 nan 0.000 0.221 465 P C 0.602 177.919 177.300 0.028 0.000 1.145 465 P CA 0.911 64.032 63.100 0.035 0.000 0.795 465 P CB 0.318 32.039 31.700 0.035 0.000 0.775 466 A N -1.047 121.789 122.820 0.027 0.000 2.067 466 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 466 A C 1.472 179.068 177.584 0.021 0.000 1.156 466 A CA 0.615 52.664 52.037 0.021 0.000 0.683 466 A CB -0.787 18.224 19.000 0.018 0.000 0.808 466 A HN 0.187 nan 8.150 nan 0.000 0.455 467 Q N 0.186 120.003 119.800 0.028 0.000 2.398 467 Q HA 0.270 4.609 4.340 -0.002 0.000 0.251 467 Q C -0.102 175.921 176.000 0.038 0.000 0.999 467 Q CA -0.178 55.644 55.803 0.031 0.000 0.874 467 Q CB 0.633 29.394 28.738 0.038 0.000 1.215 467 Q HN 0.529 nan 8.270 nan 0.000 0.470 468 E N 2.003 122.223 120.200 0.033 0.000 2.460 468 E HA -0.030 4.319 4.350 -0.002 0.000 0.200 468 E C -0.608 176.016 176.600 0.040 0.000 1.011 468 E CA 0.334 56.754 56.400 0.032 0.000 0.912 468 E CB 0.633 30.346 29.700 0.022 0.000 0.953 468 E HN 0.633 nan 8.360 nan 0.000 0.494 469 D N 0.501 120.932 120.400 0.051 0.000 3.068 469 D HA 0.127 4.766 4.640 -0.002 0.000 0.327 469 D C -0.634 175.724 176.300 0.097 0.000 1.361 469 D CA -0.469 53.570 54.000 0.065 0.000 0.877 469 D CB -0.000 40.835 40.800 0.059 0.000 1.088 469 D HN -0.260 nan 8.370 nan 0.000 0.489 470 D N 0.904 121.362 120.400 0.096 0.000 2.382 470 D HA 0.201 4.840 4.640 -0.002 0.000 0.245 470 D C 0.195 176.564 176.300 0.116 0.000 1.120 470 D CA 0.189 54.261 54.000 0.119 0.000 0.890 470 D CB 0.878 41.747 40.800 0.115 0.000 1.201 470 D HN 0.222 nan 8.370 nan 0.000 0.433 471 Q N 0.694 120.561 119.800 0.113 0.000 2.345 471 Q HA 0.428 4.767 4.340 -0.002 0.000 0.268 471 Q C -1.223 174.884 176.000 0.178 0.000 1.054 471 Q CA -0.969 54.892 55.803 0.097 0.000 0.835 471 Q CB 2.400 31.136 28.738 -0.003 0.000 1.339 471 Q HN 0.480 nan 8.270 nan 0.000 0.447 472 Y N 1.548 121.892 120.300 0.073 0.000 2.376 472 Y HA 0.443 4.992 4.550 -0.002 0.000 0.326 472 Y C -1.540 174.466 175.900 0.176 0.000 0.970 472 Y CA -0.855 57.325 58.100 0.134 0.000 1.248 472 Y CB 0.905 39.472 38.460 0.179 0.000 1.117 472 Y HN 0.381 nan 8.280 nan 0.000 0.476 473 V N 8.798 128.537 119.914 -0.292 0.000 2.370 473 V HA 0.445 4.564 4.120 -0.002 0.000 0.279 473 V C -0.497 175.319 176.094 -0.463 0.000 1.029 473 V CA -0.481 61.601 62.300 -0.364 0.000 0.870 473 V CB 0.118 31.757 31.823 -0.307 0.000 0.984 473 V HN 0.628 nan 8.190 nan 0.000 0.451 474 F N 2.235 121.868 119.950 -0.529 0.000 2.629 474 F HA 0.879 5.405 4.527 -0.002 0.000 0.316 474 F C -0.384 175.304 175.800 -0.187 0.000 1.081 474 F CA -1.145 56.609 58.000 -0.410 0.000 0.954 474 F CB 2.123 40.859 39.000 -0.440 0.000 1.337 474 F HN 0.270 nan 8.300 nan 0.000 0.474 475 S N 1.217 116.930 115.700 0.020 0.000 2.647 475 S HA 0.720 5.189 4.470 -0.002 0.000 0.300 475 S C -0.360 174.341 174.600 0.169 0.000 1.129 475 S CA 0.287 58.471 58.200 -0.025 0.000 1.029 475 S CB 0.405 63.590 63.200 -0.025 0.000 1.007 475 S HN 2.132 nan 8.310 nan 0.000 0.484 476 G N 3.992 112.902 108.800 0.184 0.000 2.746 476 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.685 476 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.685 476 G C -1.274 173.772 174.900 0.244 0.000 1.350 476 G CA -0.773 44.438 45.100 0.186 0.000 0.837 476 G HN 0.656 nan 8.290 nan 0.000 0.564 477 D N 1.618 122.111 120.400 0.154 0.000 2.304 477 D HA 0.471 5.110 4.640 -0.002 0.000 0.247 477 D C -1.451 174.886 176.300 0.062 0.000 1.089 477 D CA -0.339 53.725 54.000 0.107 0.000 0.910 477 D CB 1.378 42.227 40.800 0.081 0.000 1.199 477 D HN 0.299 nan 8.370 nan 0.000 0.426 478 P HA 0.215 nan 4.420 nan 0.000 0.274 478 P C -0.592 176.715 177.300 0.012 0.000 1.256 478 P CA -0.520 62.578 63.100 -0.003 0.000 0.795 478 P CB 1.186 32.847 31.700 -0.065 0.000 1.038 479 L N 1.869 123.105 121.223 0.023 0.000 2.343 479 L HA 0.249 4.588 4.340 -0.002 0.000 0.278 479 L C 1.503 178.396 176.870 0.039 0.000 0.996 479 L CA -0.598 54.261 54.840 0.032 0.000 0.831 479 L CB 1.616 43.700 42.059 0.042 0.000 1.232 479 L HN 0.480 nan 8.230 nan 0.000 0.413 480 K N 3.247 123.666 120.400 0.032 0.000 2.097 480 K HA -0.115 4.204 4.320 -0.002 0.000 0.205 480 K C 0.681 177.321 176.600 0.066 0.000 1.050 480 K CA 0.791 57.101 56.287 0.039 0.000 0.938 480 K CB 0.191 32.704 32.500 0.021 0.000 0.718 480 K HN 0.516 nan 8.250 nan 0.000 0.442 481 N N 2.137 120.873 118.700 0.062 0.000 2.405 481 N HA -0.064 4.675 4.740 -0.002 0.000 0.260 481 N C -0.971 174.607 175.510 0.114 0.000 1.152 481 N CA 0.039 53.134 53.050 0.075 0.000 0.948 481 N CB 0.844 39.361 38.487 0.050 0.000 1.111 481 N HN 0.222 nan 8.380 nan 0.000 0.485 482 D N 1.953 122.463 120.400 0.184 0.000 2.720 482 D HA 0.057 4.696 4.640 -0.002 0.000 0.285 482 D C 0.168 176.678 176.300 0.350 0.000 1.359 482 D CA -0.084 54.070 54.000 0.257 0.000 0.818 482 D CB -0.220 40.778 40.800 0.329 0.000 1.108 482 D HN 0.547 nan 8.370 nan 0.000 0.474 483 E N 0.835 121.169 120.200 0.222 0.000 2.204 483 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 483 E C 1.041 177.758 176.600 0.194 0.000 0.989 483 E CA 1.243 57.759 56.400 0.192 0.000 0.824 483 E CB 0.222 29.961 29.700 0.064 0.000 0.756 483 E HN 0.438 nan 8.360 nan 0.000 0.477 484 D N -0.570 119.901 120.400 0.118 0.000 2.355 484 D HA -0.109 4.530 4.640 -0.002 0.000 0.218 484 D C 0.433 176.728 176.300 -0.008 0.000 1.004 484 D CA 0.098 54.125 54.000 0.045 0.000 0.880 484 D CB -0.572 40.228 40.800 0.001 0.000 0.911 484 D HN 0.209 nan 8.370 nan 0.000 0.528 485 H N 0.080 119.066 119.070 -0.139 0.000 2.928 485 H HA 0.315 4.870 4.556 -0.002 0.000 0.338 485 H C 1.394 176.475 175.328 -0.413 0.000 1.047 485 H CA 0.283 56.091 56.048 -0.400 0.000 1.435 485 H CB 1.427 30.685 29.762 -0.841 0.000 1.428 485 H HN 0.013 nan 8.280 nan 0.000 0.590 486 A N 4.564 127.295 122.820 -0.149 0.000 2.070 486 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 486 A C 2.022 179.595 177.584 -0.017 0.000 1.159 486 A CA 1.570 53.554 52.037 -0.088 0.000 0.656 486 A CB -0.925 17.973 19.000 -0.170 0.000 0.800 486 A HN 1.021 nan 8.150 nan 0.000 0.453 487 H N -3.550 115.539 119.070 0.031 0.000 2.421 487 H HA -0.193 4.362 4.556 -0.002 0.000 0.298 487 H C 1.958 177.096 175.328 -0.317 0.000 1.087 487 H CA 1.151 57.001 56.048 -0.332 0.000 1.330 487 H CB -0.511 28.804 29.762 -0.745 0.000 1.388 487 H HN 0.721 nan 8.280 nan 0.000 0.526 488 W N 2.056 123.484 121.300 0.214 0.000 2.358 488 W HA -0.104 4.555 4.660 -0.002 0.000 0.303 488 W C 2.714 179.267 176.519 0.058 0.000 1.208 488 W CA 1.163 58.589 57.345 0.136 0.000 1.274 488 W CB -0.264 29.265 29.460 0.115 0.000 1.138 488 W HN 0.106 nan 8.180 nan 0.000 0.515 489 T N 0.227 114.917 114.554 0.227 0.000 2.777 489 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 489 T C 1.353 175.999 174.700 -0.092 0.000 1.040 489 T CA 1.562 63.714 62.100 0.086 0.000 1.141 489 T CB -0.331 68.573 68.868 0.060 0.000 0.868 489 T HN 0.220 nan 8.240 nan 0.000 0.444 490 E N 1.153 121.327 120.200 -0.044 0.000 2.110 490 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 490 E C 2.546 179.112 176.600 -0.056 0.000 0.988 490 E CA 0.960 57.317 56.400 -0.073 0.000 0.804 490 E CB -0.208 29.484 29.700 -0.013 0.000 0.745 490 E HN 0.474 nan 8.360 nan 0.000 0.458 491 A N 1.420 124.239 122.820 -0.001 0.000 1.972 491 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 491 A C 2.039 179.654 177.584 0.052 0.000 1.169 491 A CA 1.121 53.174 52.037 0.027 0.000 0.635 491 A CB -0.129 18.913 19.000 0.070 0.000 0.810 491 A HN -0.055 nan 8.150 nan 0.000 0.446 492 K N -0.697 119.740 120.400 0.062 0.000 2.116 492 K HA 0.076 4.395 4.320 -0.002 0.000 0.203 492 K C 1.966 178.592 176.600 0.044 0.000 1.052 492 K CA 1.135 57.492 56.287 0.117 0.000 0.952 492 K CB -0.387 32.277 32.500 0.273 0.000 0.729 492 K HN 0.595 nan 8.250 nan 0.000 0.446 493 M N 0.497 119.923 119.600 -0.291 0.000 2.108 493 M HA -0.206 4.273 4.480 -0.002 0.000 0.261 493 M C 2.122 178.389 176.300 -0.056 0.000 1.066 493 M CA 1.611 56.630 55.300 -0.469 0.000 1.107 493 M CB -0.347 31.840 32.600 -0.687 0.000 1.356 493 M HN 0.018 nan 8.290 nan 0.000 0.406 494 L N -0.570 120.695 121.223 0.070 0.000 2.044 494 L HA -0.183 4.156 4.340 -0.002 0.000 0.205 494 L C 2.380 179.299 176.870 0.082 0.000 1.075 494 L CA 1.009 55.941 54.840 0.153 0.000 0.747 494 L CB -0.665 41.434 42.059 0.067 0.000 0.903 494 L HN 0.308 nan 8.230 nan 0.000 0.435 495 L N -0.159 121.095 121.223 0.051 0.000 2.046 495 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 495 L C 1.927 178.790 176.870 -0.011 0.000 1.077 495 L CA 1.147 56.009 54.840 0.037 0.000 0.747 495 L CB -0.476 41.621 42.059 0.064 0.000 0.896 495 L HN 0.311 nan 8.230 nan 0.000 0.432 496 D N -0.114 120.291 120.400 0.008 0.000 2.384 496 D HA -0.124 4.515 4.640 -0.002 0.000 0.222 496 D C 1.149 177.380 176.300 -0.115 0.000 0.976 496 D CA 0.822 54.800 54.000 -0.035 0.000 0.915 496 D CB -0.066 40.769 40.800 0.057 0.000 0.896 496 D HN 0.342 nan 8.370 nan 0.000 0.523 497 N N -0.289 118.367 118.700 -0.072 0.000 2.197 497 N HA 0.155 4.894 4.740 -0.002 0.000 0.228 497 N C -0.174 175.316 175.510 -0.034 0.000 1.212 497 N CA -0.067 52.968 53.050 -0.026 0.000 0.883 497 N CB 1.763 40.334 38.487 0.139 0.000 1.107 497 N HN 0.162 nan 8.380 nan 0.000 0.519 498 I N 0.791 121.270 120.570 -0.151 0.000 2.441 498 I HA 0.334 4.503 4.170 -0.002 0.000 0.295 498 I C -1.044 174.976 176.117 -0.161 0.000 0.994 498 I CA -0.731 60.538 61.300 -0.051 0.000 1.144 498 I CB 1.191 39.185 38.000 -0.011 0.000 1.314 498 I HN -0.139 nan 8.210 nan 0.000 0.445 499 Y N 2.453 122.823 120.300 0.116 0.000 2.462 499 Y HA 0.370 4.919 4.550 -0.002 0.000 0.346 499 Y C 0.673 176.690 175.900 0.195 0.000 0.976 499 Y CA -0.890 57.285 58.100 0.124 0.000 1.044 499 Y CB 2.125 40.631 38.460 0.075 0.000 1.230 499 Y HN 0.564 nan 8.280 nan 0.000 0.455 500 T N -0.984 113.753 114.554 0.306 0.000 2.788 500 T HA 0.184 4.533 4.350 -0.002 0.000 0.287 500 T C -2.016 172.799 174.700 0.192 0.000 1.007 500 T CA -1.707 60.537 62.100 0.240 0.000 1.005 500 T CB 1.098 70.001 68.868 0.057 0.000 1.012 500 T HN 0.359 nan 8.240 nan 0.000 0.530 501 P HA -0.010 nan 4.420 nan 0.000 0.221 501 P C 0.892 178.231 177.300 0.064 0.000 1.145 501 P CA 0.796 63.951 63.100 0.091 0.000 0.795 501 P CB 0.003 31.748 31.700 0.074 0.000 0.775 502 E N -1.626 118.613 120.200 0.065 0.000 2.435 502 E HA 0.169 4.518 4.350 -0.002 0.000 0.195 502 E C 1.584 178.222 176.600 0.063 0.000 1.029 502 E CA 0.867 57.296 56.400 0.049 0.000 0.865 502 E CB -0.691 29.030 29.700 0.035 0.000 0.833 502 E HN 0.201 nan 8.360 nan 0.000 0.510 503 G N 0.263 109.126 108.800 0.105 0.000 2.179 503 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 503 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 503 G C 0.229 175.270 174.900 0.236 0.000 0.990 503 G CA -0.122 45.068 45.100 0.150 0.000 0.646 503 G HN 0.220 nan 8.290 nan 0.000 0.517 504 I N 2.105 122.768 120.570 0.155 0.000 2.556 504 I HA 0.283 4.452 4.170 -0.002 0.000 0.284 504 I C 0.992 177.161 176.117 0.088 0.000 1.114 504 I CA -0.233 61.129 61.300 0.102 0.000 1.418 504 I CB 0.753 38.780 38.000 0.045 0.000 1.394 504 I HN 0.016 nan 8.210 nan 0.000 0.552 505 I N 8.126 128.706 120.570 0.016 0.000 2.371 505 I HA 0.240 4.409 4.170 -0.002 0.000 0.290 505 I C -2.014 174.084 176.117 -0.032 0.000 1.028 505 I CA -1.813 59.431 61.300 -0.094 0.000 1.345 505 I CB 0.551 38.436 38.000 -0.193 0.000 1.407 505 I HN 0.274 nan 8.210 nan 0.000 0.501 506 P HA 0.085 nan 4.420 nan 0.000 0.269 506 P C -0.335 176.983 177.300 0.030 0.000 1.209 506 P CA -0.193 62.921 63.100 0.023 0.000 0.776 506 P CB 0.441 32.190 31.700 0.082 0.000 0.876 507 T N -0.215 114.364 114.554 0.041 0.000 2.934 507 T HA 0.519 4.868 4.350 -0.002 0.000 0.283 507 T C 0.408 175.164 174.700 0.093 0.000 1.005 507 T CA -0.965 61.165 62.100 0.050 0.000 1.041 507 T CB 0.352 69.239 68.868 0.032 0.000 1.042 507 T HN 0.101 nan 8.240 nan 0.000 0.505 508 L N 1.449 122.731 121.223 0.098 0.000 2.499 508 L HA 0.207 4.546 4.340 -0.002 0.000 0.281 508 L C 0.707 177.697 176.870 0.200 0.000 1.234 508 L CA -0.732 54.197 54.840 0.149 0.000 0.839 508 L CB -0.051 42.080 42.059 0.119 0.000 1.104 508 L HN 0.624 nan 8.230 nan 0.000 0.500 509 F N 1.897 121.908 119.950 0.101 0.000 2.590 509 F HA 0.087 4.613 4.527 -0.001 0.000 0.389 509 F C 1.425 177.267 175.800 0.070 0.000 1.049 509 F CA 0.049 58.122 58.000 0.121 0.000 1.199 509 F CB 0.269 39.396 39.000 0.212 0.000 1.058 509 F HN 0.618 nan 8.300 nan 0.000 0.556 510 G N 6.751 115.349 108.800 -0.336 0.000 2.863 510 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.248 510 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.248 510 G C -0.677 173.969 174.900 -0.423 0.000 1.155 510 G CA 1.165 46.024 45.100 -0.402 0.000 0.752 510 G HN 0.631 nan 8.290 nan 0.000 0.666 511 P HA -0.018 nan 4.420 nan 0.000 0.221 511 P C 1.182 178.326 177.300 -0.260 0.000 1.141 511 P CA 1.492 64.368 63.100 -0.374 0.000 0.794 511 P CB -0.032 31.446 31.700 -0.371 0.000 0.764 512 E N -1.848 118.215 120.200 -0.229 0.000 2.501 512 E HA 0.114 4.463 4.350 -0.002 0.000 0.201 512 E C 0.373 176.840 176.600 -0.223 0.000 1.016 512 E CA -0.245 56.026 56.400 -0.214 0.000 0.920 512 E CB 0.257 29.978 29.700 0.035 0.000 1.023 512 E HN 0.286 nan 8.360 nan 0.000 0.474 513 R N 1.580 121.975 120.500 -0.175 0.000 2.539 513 R HA 0.098 4.437 4.340 -0.002 0.000 0.275 513 R C 0.096 176.295 176.300 -0.167 0.000 1.077 513 R CA -0.275 55.748 56.100 -0.130 0.000 1.097 513 R CB 0.453 30.697 30.300 -0.094 0.000 1.018 513 R HN -0.031 nan 8.270 nan 0.000 0.483 514 E N 1.247 121.370 120.200 -0.128 0.000 2.476 514 E HA -0.234 4.115 4.350 -0.002 0.000 0.251 514 E C 0.195 176.677 176.600 -0.196 0.000 1.130 514 E CA 0.695 57.019 56.400 -0.126 0.000 0.736 514 E CB -0.669 28.969 29.700 -0.102 0.000 1.298 514 E HN 0.555 nan 8.360 nan 0.000 0.400 515 K N -0.510 119.707 120.400 -0.304 0.000 2.137 515 K HA 0.018 4.337 4.320 -0.002 0.000 0.202 515 K C 1.251 177.707 176.600 -0.240 0.000 1.052 515 K CA 1.406 57.393 56.287 -0.500 0.000 0.961 515 K CB 0.220 31.981 32.500 -1.232 0.000 0.741 515 K HN 0.448 nan 8.250 nan 0.000 0.452 516 T N -0.762 113.744 114.554 -0.080 0.000 2.908 516 T HA 0.385 4.734 4.350 -0.002 0.000 0.290 516 T C -0.362 174.347 174.700 0.015 0.000 1.034 516 T CA -0.933 61.181 62.100 0.024 0.000 1.010 516 T CB 1.991 70.935 68.868 0.128 0.000 1.068 516 T HN -0.259 nan 8.240 nan 0.000 0.481 517 Q N 1.282 121.091 119.800 0.016 0.000 2.664 517 Q HA 0.603 4.942 4.340 -0.002 0.000 0.223 517 Q C -0.440 175.566 176.000 0.009 0.000 1.298 517 Q CA 0.006 55.809 55.803 0.001 0.000 0.965 517 Q CB 0.031 28.766 28.738 -0.005 0.000 1.510 517 Q HN 0.872 nan 8.270 nan 0.000 0.567 518 A N 2.687 125.511 122.820 0.008 0.000 2.318 518 A HA 0.585 4.904 4.320 -0.002 0.000 0.317 518 A C -0.432 177.103 177.584 -0.081 0.000 1.159 518 A CA -0.805 51.219 52.037 -0.021 0.000 0.799 518 A CB 0.556 19.604 19.000 0.081 0.000 1.194 518 A HN 0.678 nan 8.150 nan 0.000 0.479 519 I N 2.171 122.657 120.570 -0.140 0.000 2.775 519 I HA -0.039 4.130 4.170 -0.002 0.000 0.290 519 I C -0.108 175.912 176.117 -0.161 0.000 1.203 519 I CA 0.149 61.367 61.300 -0.137 0.000 1.433 519 I CB 0.321 38.234 38.000 -0.146 0.000 1.354 519 I HN 0.518 nan 8.210 nan 0.000 0.579 520 D N 5.299 125.637 120.400 -0.103 0.000 2.390 520 D HA 0.200 4.839 4.640 -0.002 0.000 0.249 520 D C 1.094 177.333 176.300 -0.102 0.000 1.144 520 D CA 0.965 54.915 54.000 -0.083 0.000 0.880 520 D CB 1.206 41.977 40.800 -0.049 0.000 1.182 520 D HN 0.887 nan 8.370 nan 0.000 0.451 521 G N 2.726 111.467 108.800 -0.099 0.000 2.155 521 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.257 521 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.257 521 G C 0.794 175.609 174.900 -0.143 0.000 0.983 521 G CA 0.780 45.827 45.100 -0.090 0.000 0.676 521 G HN 0.664 nan 8.290 nan 0.000 0.528 522 E N -0.792 119.231 120.200 -0.295 0.000 2.502 522 E HA 0.285 4.634 4.350 -0.002 0.000 0.194 522 E C 1.188 177.483 176.600 -0.508 0.000 1.062 522 E CA 0.258 56.405 56.400 -0.421 0.000 0.867 522 E CB -0.118 29.251 29.700 -0.553 0.000 0.888 522 E HN 0.425 nan 8.360 nan 0.000 0.510 523 F N 1.110 120.991 119.950 -0.114 0.000 2.639 523 F HA 0.322 4.848 4.527 -0.001 0.000 0.302 523 F C 0.732 176.506 175.800 -0.043 0.000 1.097 523 F CA -0.803 57.086 58.000 -0.186 0.000 1.294 523 F CB 0.190 38.914 39.000 -0.460 0.000 1.027 523 F HN -0.153 nan 8.300 nan 0.000 0.550 524 R N 1.961 122.511 120.500 0.084 0.000 2.421 524 R HA 0.273 4.612 4.340 -0.002 0.000 0.305 524 R C -0.587 175.756 176.300 0.072 0.000 1.039 524 R CA 0.111 56.246 56.100 0.059 0.000 1.003 524 R CB 0.164 30.482 30.300 0.031 0.000 0.959 524 R HN 0.227 nan 8.270 nan 0.000 0.427 525 L N 3.056 124.313 121.223 0.057 0.000 2.344 525 L HA 0.508 4.847 4.340 -0.002 0.000 0.272 525 L C 0.778 177.676 176.870 0.047 0.000 1.035 525 L CA -0.704 54.141 54.840 0.009 0.000 0.807 525 L CB 1.531 43.549 42.059 -0.067 0.000 1.237 525 L HN 0.642 nan 8.230 nan 0.000 0.442 526 R N 1.625 122.135 120.500 0.016 0.000 2.312 526 R HA 0.628 4.967 4.340 -0.002 0.000 0.311 526 R C 0.804 177.117 176.300 0.022 0.000 1.004 526 R CA 0.123 56.239 56.100 0.027 0.000 0.902 526 R CB 0.300 30.606 30.300 0.010 0.000 1.073 526 R HN 0.951 nan 8.270 nan 0.000 0.457 527 G N 1.061 109.877 108.800 0.026 0.000 2.699 527 G HA2 -0.453 3.506 3.960 -0.002 0.000 0.347 527 G HA3 -0.453 3.506 3.960 -0.002 0.000 0.347 527 G C 1.260 176.174 174.900 0.023 0.000 1.225 527 G CA 1.050 46.159 45.100 0.016 0.000 0.973 527 G HN 0.961 nan 8.290 nan 0.000 0.551 528 E N 0.579 120.790 120.200 0.018 0.000 2.160 528 E HA -0.172 4.177 4.350 -0.002 0.000 0.195 528 E C 2.652 179.271 176.600 0.031 0.000 0.991 528 E CA 1.695 58.111 56.400 0.026 0.000 0.810 528 E CB -0.232 29.483 29.700 0.024 0.000 0.742 528 E HN 0.749 nan 8.360 nan 0.000 0.466 529 Q N -0.127 119.681 119.800 0.013 0.000 2.170 529 Q HA -0.161 4.178 4.340 -0.002 0.000 0.203 529 Q C 2.307 178.326 176.000 0.032 0.000 0.976 529 Q CA 1.068 56.865 55.803 -0.009 0.000 0.858 529 Q CB -0.156 28.544 28.738 -0.065 0.000 0.907 529 Q HN 0.163 nan 8.270 nan 0.000 0.433 530 R N 1.182 121.720 120.500 0.063 0.000 2.075 530 R HA -0.120 4.219 4.340 -0.002 0.000 0.232 530 R C 2.099 178.499 176.300 0.167 0.000 1.126 530 R CA 1.299 57.483 56.100 0.141 0.000 0.963 530 R CB 0.068 30.451 30.300 0.138 0.000 0.858 530 R HN 0.009 nan 8.270 nan 0.000 0.435 531 K N -0.705 119.752 120.400 0.095 0.000 2.155 531 K HA -0.056 4.263 4.320 -0.002 0.000 0.203 531 K C 1.635 178.267 176.600 0.055 0.000 1.052 531 K CA 1.598 57.920 56.287 0.059 0.000 0.948 531 K CB 0.163 32.683 32.500 0.033 0.000 0.728 531 K HN 0.164 nan 8.250 nan 0.000 0.448 532 T N 0.860 115.467 114.554 0.088 0.000 2.777 532 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 532 T C 1.318 176.102 174.700 0.141 0.000 1.040 532 T CA 1.137 63.307 62.100 0.117 0.000 1.141 532 T CB -0.345 68.593 68.868 0.116 0.000 0.868 532 T HN 0.233 nan 8.240 nan 0.000 0.444 533 F N 2.275 122.207 119.950 -0.031 0.000 2.091 533 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 533 F C 2.187 177.968 175.800 -0.032 0.000 1.103 533 F CA 0.863 58.834 58.000 -0.048 0.000 1.228 533 F CB -0.860 38.114 39.000 -0.043 0.000 0.984 533 F HN -0.057 nan 8.300 nan 0.000 0.477 534 V N 0.326 120.154 119.914 -0.142 0.000 2.307 534 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 534 V C 2.346 178.309 176.094 -0.218 0.000 1.045 534 V CA 2.188 64.328 62.300 -0.265 0.000 1.024 534 V CB -0.759 30.983 31.823 -0.133 0.000 0.651 534 V HN 0.319 nan 8.190 nan 0.000 0.449 535 E N 0.050 120.145 120.200 -0.175 0.000 2.085 535 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 535 E C 2.214 178.658 176.600 -0.259 0.000 0.994 535 E CA 1.358 57.562 56.400 -0.327 0.000 0.801 535 E CB -0.228 29.190 29.700 -0.470 0.000 0.743 535 E HN 0.509 nan 8.360 nan 0.000 0.453 536 L N -0.022 121.216 121.223 0.025 0.000 2.131 536 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 536 L C 2.457 179.355 176.870 0.047 0.000 1.092 536 L CA 0.968 55.946 54.840 0.229 0.000 0.759 536 L CB -0.224 41.958 42.059 0.205 0.000 0.903 536 L HN 0.228 nan 8.230 nan 0.000 0.435 537 M N -1.595 117.935 119.600 -0.117 0.000 2.216 537 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 537 M C 2.406 178.650 176.300 -0.093 0.000 1.080 537 M CA 1.188 56.401 55.300 -0.145 0.000 1.153 537 M CB -0.147 32.287 32.600 -0.277 0.000 1.356 537 M HN 0.029 nan 8.290 nan 0.000 0.432 538 R N 0.392 120.820 120.500 -0.120 0.000 2.062 538 R HA 0.045 4.384 4.340 -0.002 0.000 0.226 538 R C 2.095 178.367 176.300 -0.047 0.000 1.125 538 R CA 1.436 57.482 56.100 -0.091 0.000 0.966 538 R CB -0.591 29.639 30.300 -0.116 0.000 0.861 538 R HN 0.368 nan 8.270 nan 0.000 0.433 539 R N -1.304 119.154 120.500 -0.070 0.000 2.128 539 R HA 0.149 4.488 4.340 -0.002 0.000 0.211 539 R C 2.121 178.568 176.300 0.246 0.000 1.067 539 R CA 0.944 57.056 56.100 0.020 0.000 1.010 539 R CB -0.220 29.992 30.300 -0.147 0.000 0.922 539 R HN 0.261 nan 8.270 nan 0.000 0.457 540 G N 0.487 109.497 108.800 0.350 0.000 2.572 540 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.216 540 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.216 540 G C -0.041 174.969 174.900 0.185 0.000 1.133 540 G CA 0.313 45.714 45.100 0.501 0.000 0.791 540 G HN 0.204 nan 8.290 nan 0.000 0.538 541 D N -0.953 119.507 120.400 0.100 0.000 2.981 541 D HA -0.133 4.506 4.640 -0.002 0.000 0.223 541 D C 0.354 176.649 176.300 -0.008 0.000 1.151 541 D CA 0.613 54.638 54.000 0.041 0.000 0.827 541 D CB -1.449 39.395 40.800 0.074 0.000 1.101 541 D HN 0.317 nan 8.370 nan 0.000 0.426 542 L N -0.107 121.094 121.223 -0.038 0.000 2.357 542 L HA 0.428 4.767 4.340 -0.002 0.000 0.273 542 L C -1.770 175.070 176.870 -0.050 0.000 1.080 542 L CA -1.793 53.008 54.840 -0.064 0.000 0.803 542 L CB 0.696 42.702 42.059 -0.088 0.000 1.174 542 L HN -0.317 nan 8.230 nan 0.000 0.443 543 P HA -0.034 nan 4.420 nan 0.000 0.269 543 P C 0.909 178.221 177.300 0.020 0.000 1.217 543 P CA -0.263 62.833 63.100 -0.006 0.000 0.783 543 P CB 0.618 32.331 31.700 0.023 0.000 0.898 544 V N 0.655 120.586 119.914 0.028 0.000 2.287 544 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 544 V C 1.872 178.075 176.094 0.181 0.000 1.053 544 V CA 1.945 64.289 62.300 0.073 0.000 1.027 544 V CB -1.417 30.437 31.823 0.052 0.000 0.646 544 V HN 0.715 nan 8.190 nan 0.000 0.447 545 W N 0.343 121.624 121.300 -0.033 0.000 2.333 545 W HA -0.226 4.433 4.660 -0.002 0.000 0.316 545 W C 2.250 178.735 176.519 -0.056 0.000 1.215 545 W CA 2.032 59.341 57.345 -0.060 0.000 1.278 545 W CB -0.428 28.980 29.460 -0.088 0.000 1.154 545 W HN 0.207 nan 8.180 nan 0.000 0.486 546 L N 0.739 122.033 121.223 0.118 0.000 2.017 546 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 546 L C 2.484 179.152 176.870 -0.336 0.000 1.073 546 L CA 2.689 57.441 54.840 -0.146 0.000 0.745 546 L CB -1.312 40.807 42.059 0.100 0.000 0.894 546 L HN -0.077 nan 8.230 nan 0.000 0.432 547 S N -1.328 114.304 115.700 -0.114 0.000 2.370 547 S HA -0.278 4.191 4.470 -0.002 0.000 0.226 547 S C 1.874 176.479 174.600 0.007 0.000 1.033 547 S CA 1.724 59.901 58.200 -0.038 0.000 1.011 547 S CB -0.779 62.428 63.200 0.013 0.000 0.852 547 S HN 0.645 nan 8.310 nan 0.000 0.457 548 Y N 2.497 122.748 120.300 -0.081 0.000 2.181 548 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 548 Y C 2.099 177.601 175.900 -0.663 0.000 1.146 548 Y CA 1.453 59.308 58.100 -0.408 0.000 1.164 548 Y CB -0.132 38.013 38.460 -0.526 0.000 0.982 548 Y HN -0.030 nan 8.280 nan 0.000 0.515 549 K N -0.094 119.727 120.400 -0.965 0.000 2.057 549 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 549 K C 2.171 177.769 176.600 -1.671 0.000 1.049 549 K CA 1.514 56.899 56.287 -1.503 0.000 0.931 549 K CB -0.996 30.237 32.500 -2.111 0.000 0.714 549 K HN 0.322 nan 8.250 nan 0.000 0.440 550 V N 1.390 120.488 119.914 -1.360 0.000 2.270 550 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 550 V C 2.483 178.212 176.094 -0.608 0.000 1.043 550 V CA 1.990 63.655 62.300 -1.059 0.000 1.014 550 V CB -0.906 30.362 31.823 -0.925 0.000 0.645 550 V HN 0.276 nan 8.190 nan 0.000 0.447 551 A N 0.861 123.395 122.820 -0.476 0.000 1.902 551 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 551 A C 2.511 179.850 177.584 -0.409 0.000 1.181 551 A CA 2.282 54.133 52.037 -0.309 0.000 0.623 551 A CB -0.839 18.072 19.000 -0.148 0.000 0.818 551 A HN 0.691 nan 8.150 nan 0.000 0.443 552 S N -0.247 115.036 115.700 -0.696 0.000 2.507 552 S HA 0.198 4.667 4.470 -0.002 0.000 0.235 552 S C 1.725 176.104 174.600 -0.368 0.000 0.988 552 S CA 1.024 58.850 58.200 -0.623 0.000 0.944 552 S CB -0.375 62.225 63.200 -1.001 0.000 0.762 552 S HN 0.851 nan 8.310 nan 0.000 0.526 553 A N 0.810 123.422 122.820 -0.346 0.000 2.169 553 A HA 0.531 4.850 4.320 -0.002 0.000 0.212 553 A C 1.825 179.378 177.584 -0.052 0.000 1.153 553 A CA 0.626 52.592 52.037 -0.119 0.000 0.756 553 A CB -1.122 17.893 19.000 0.024 0.000 0.813 553 A HN 1.555 nan 8.150 nan 0.000 0.471 554 G N -1.071 107.673 108.800 -0.093 0.000 2.141 554 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.242 554 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.242 554 G C 0.068 174.971 174.900 0.005 0.000 0.982 554 G CA 0.194 45.272 45.100 -0.036 0.000 0.662 554 G HN 0.452 nan 8.290 nan 0.000 0.527 555 I N 2.267 122.839 120.570 0.002 0.000 2.474 555 I HA 0.380 4.549 4.170 -0.002 0.000 0.287 555 I C 1.150 177.309 176.117 0.070 0.000 1.048 555 I CA -0.189 61.149 61.300 0.063 0.000 1.383 555 I CB 1.335 39.389 38.000 0.089 0.000 1.412 555 I HN 0.278 nan 8.210 nan 0.000 0.531 556 S N 4.629 120.392 115.700 0.104 0.000 2.652 556 S HA 0.132 4.601 4.470 -0.002 0.000 0.270 556 S C 0.728 175.441 174.600 0.187 0.000 1.243 556 S CA -0.637 57.641 58.200 0.131 0.000 0.999 556 S CB 0.827 64.094 63.200 0.111 0.000 0.973 556 S HN 0.639 nan 8.310 nan 0.000 0.544 557 Y N 1.688 122.052 120.300 0.107 0.000 2.151 557 Y HA -0.157 4.392 4.550 -0.002 0.000 0.284 557 Y C 1.761 177.740 175.900 0.132 0.000 1.166 557 Y CA 1.807 59.997 58.100 0.149 0.000 1.163 557 Y CB -0.079 38.454 38.460 0.122 0.000 0.974 557 Y HN 0.470 nan 8.280 nan 0.000 0.511 558 K N 0.386 120.754 120.400 -0.053 0.000 2.393 558 K HA -0.003 4.316 4.320 -0.002 0.000 0.193 558 K C -0.218 176.314 176.600 -0.114 0.000 1.026 558 K CA 0.397 56.572 56.287 -0.187 0.000 1.064 558 K CB -0.311 32.161 32.500 -0.046 0.000 0.833 558 K HN 0.303 nan 8.250 nan 0.000 0.521 559 D N 1.622 122.023 120.400 0.002 0.000 2.374 559 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 559 D C 0.389 176.762 176.300 0.121 0.000 1.229 559 D CA 0.003 54.042 54.000 0.065 0.000 0.895 559 D CB 0.552 41.424 40.800 0.119 0.000 1.046 559 D HN -0.199 nan 8.370 nan 0.000 0.498 560 R N 3.127 123.625 120.500 -0.003 0.000 2.466 560 R HA 0.050 4.389 4.340 -0.002 0.000 0.279 560 R C 1.007 177.220 176.300 -0.145 0.000 0.976 560 R CA -0.114 55.891 56.100 -0.158 0.000 1.081 560 R CB 0.153 30.259 30.300 -0.323 0.000 1.215 560 R HN 0.430 nan 8.270 nan 0.000 0.546 561 E N 1.287 121.547 120.200 0.099 0.000 2.153 561 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 561 E C 1.677 178.336 176.600 0.098 0.000 0.988 561 E CA 1.163 57.679 56.400 0.194 0.000 0.811 561 E CB -0.112 29.692 29.700 0.173 0.000 0.746 561 E HN 0.474 nan 8.360 nan 0.000 0.466 562 W N -0.496 120.831 121.300 0.045 0.000 2.359 562 W HA -0.202 4.457 4.660 -0.002 0.000 0.275 562 W C 1.067 177.527 176.519 -0.098 0.000 1.217 562 W CA 0.706 58.057 57.345 0.010 0.000 1.196 562 W CB -1.292 28.285 29.460 0.194 0.000 1.129 562 W HN 0.097 nan 8.180 nan 0.000 0.566 563 C N 0.515 119.161 119.300 -1.091 0.000 2.491 563 C HA -0.028 4.432 4.460 -0.002 0.000 0.277 563 C C 1.742 176.061 174.990 -1.118 0.000 1.455 563 C CA 0.551 58.736 59.018 -1.389 0.000 1.758 563 C CB -1.877 24.721 27.740 -1.904 0.000 1.745 563 C HN 0.300 nan 8.230 nan 0.000 0.558 564 F N -0.750 119.088 119.950 -0.187 0.000 2.817 564 F HA 0.137 4.663 4.527 -0.002 0.000 0.333 564 F C 1.815 177.564 175.800 -0.085 0.000 1.085 564 F CA 0.256 58.176 58.000 -0.134 0.000 1.170 564 F CB -0.748 38.162 39.000 -0.150 0.000 1.066 564 F HN 0.064 nan 8.300 nan 0.000 0.564 565 T N -2.040 112.541 114.554 0.045 0.000 3.134 565 T HA 0.433 4.782 4.350 -0.002 0.000 0.260 565 T C 1.051 175.732 174.700 -0.030 0.000 1.027 565 T CA 0.024 62.139 62.100 0.025 0.000 0.913 565 T CB -0.217 68.674 68.868 0.037 0.000 1.046 565 T HN 0.116 nan 8.240 nan 0.000 0.553 566 G N 1.841 110.615 108.800 -0.043 0.000 2.651 566 G HA2 0.443 4.402 3.960 -0.002 0.000 0.260 566 G HA3 0.443 4.402 3.960 -0.002 0.000 0.260 566 G C -0.043 174.831 174.900 -0.043 0.000 1.216 566 G CA -0.893 44.166 45.100 -0.068 0.000 0.913 566 G HN 0.692 nan 8.290 nan 0.000 0.535 567 E N -0.369 119.805 120.200 -0.042 0.000 2.409 567 E HA 0.118 4.467 4.350 -0.002 0.000 0.257 567 E C 1.086 177.676 176.600 -0.017 0.000 1.150 567 E CA -0.479 55.906 56.400 -0.024 0.000 0.942 567 E CB 1.058 30.747 29.700 -0.018 0.000 0.979 567 E HN 0.489 nan 8.360 nan 0.000 0.447 568 R N 1.302 121.794 120.500 -0.013 0.000 2.133 568 R HA -0.202 4.137 4.340 -0.002 0.000 0.247 568 R C 1.544 177.835 176.300 -0.015 0.000 1.151 568 R CA 1.933 58.025 56.100 -0.014 0.000 0.971 568 R CB -0.571 29.722 30.300 -0.011 0.000 0.866 568 R HN 0.523 nan 8.270 nan 0.000 0.447 569 N N 0.491 119.185 118.700 -0.010 0.000 2.453 569 N HA -0.089 4.650 4.740 -0.002 0.000 0.183 569 N C 0.599 176.102 175.510 -0.013 0.000 1.041 569 N CA 0.816 53.861 53.050 -0.008 0.000 0.900 569 N CB -0.060 38.429 38.487 0.003 0.000 0.961 569 N HN 0.204 nan 8.380 nan 0.000 0.443 570 N N -0.039 118.654 118.700 -0.013 0.000 2.336 570 N HA -0.016 4.723 4.740 -0.002 0.000 0.189 570 N C -0.117 175.366 175.510 -0.044 0.000 1.113 570 N CA 0.016 53.058 53.050 -0.013 0.000 0.858 570 N CB 0.032 38.527 38.487 0.013 0.000 0.970 570 N HN 0.252 nan 8.380 nan 0.000 0.471 571 Q N 1.365 121.137 119.800 -0.046 0.000 2.286 571 Q HA 0.026 4.365 4.340 -0.002 0.000 0.290 571 Q C -0.365 175.574 176.000 -0.101 0.000 1.049 571 Q CA 0.402 56.172 55.803 -0.054 0.000 0.923 571 Q CB 0.268 28.982 28.738 -0.039 0.000 1.183 571 Q HN 0.112 nan 8.270 nan 0.000 0.383 572 I N 5.657 126.165 120.570 -0.103 0.000 2.428 572 I HA 0.235 4.404 4.170 -0.002 0.000 0.289 572 I C -0.029 176.033 176.117 -0.091 0.000 1.019 572 I CA -0.410 60.790 61.300 -0.167 0.000 1.351 572 I CB 0.446 38.367 38.000 -0.133 0.000 1.412 572 I HN 0.637 nan 8.210 nan 0.000 0.513 573 L N 5.290 126.453 121.223 -0.099 0.000 2.329 573 L HA 0.523 4.862 4.340 -0.002 0.000 0.279 573 L C -0.050 176.817 176.870 -0.004 0.000 1.014 573 L CA -0.528 54.289 54.840 -0.037 0.000 0.814 573 L CB 2.045 44.085 42.059 -0.032 0.000 1.257 573 L HN 0.604 nan 8.230 nan 0.000 0.424 574 E N 2.936 123.149 120.200 0.022 0.000 2.218 574 E HA 0.182 4.531 4.350 -0.002 0.000 0.263 574 E C -0.722 175.900 176.600 0.037 0.000 0.879 574 E CA -0.448 55.977 56.400 0.042 0.000 0.762 574 E CB 1.038 30.775 29.700 0.061 0.000 1.166 574 E HN 0.505 nan 8.360 nan 0.000 0.415 575 E N 2.833 123.054 120.200 0.036 0.000 2.440 575 E HA -0.291 4.058 4.350 -0.002 0.000 0.246 575 E C -0.523 176.092 176.600 0.024 0.000 1.165 575 E CA 1.349 57.767 56.400 0.030 0.000 0.726 575 E CB -1.911 27.808 29.700 0.031 0.000 1.271 575 E HN 0.934 nan 8.360 nan 0.000 0.397 576 N N -2.047 116.665 118.700 0.020 0.000 2.753 576 N HA -0.254 4.485 4.740 -0.002 0.000 0.251 576 N C -0.136 175.381 175.510 0.012 0.000 1.097 576 N CA 1.468 54.526 53.050 0.013 0.000 0.786 576 N CB -0.703 37.791 38.487 0.013 0.000 1.137 576 N HN 0.322 nan 8.380 nan 0.000 0.566 577 M N 0.575 120.184 119.600 0.016 0.000 2.436 577 M HA 0.258 4.737 4.480 -0.002 0.000 0.331 577 M C -0.091 176.216 176.300 0.012 0.000 1.135 577 M CA -0.511 54.799 55.300 0.017 0.000 0.987 577 M CB 1.692 34.310 32.600 0.029 0.000 1.687 577 M HN -0.021 nan 8.290 nan 0.000 0.445 578 E N 1.756 121.958 120.200 0.004 0.000 2.415 578 E HA 0.097 4.446 4.350 -0.002 0.000 0.260 578 E C -0.810 175.791 176.600 0.002 0.000 1.016 578 E CA -0.165 56.231 56.400 -0.007 0.000 0.924 578 E CB 0.599 30.288 29.700 -0.018 0.000 0.961 578 E HN 0.345 nan 8.360 nan 0.000 0.459 579 V N 4.652 124.569 119.914 0.005 0.000 2.529 579 V HA -0.029 4.090 4.120 -0.002 0.000 0.292 579 V C 0.430 176.518 176.094 -0.010 0.000 1.028 579 V CA 0.599 62.913 62.300 0.024 0.000 1.074 579 V CB 0.421 32.270 31.823 0.042 0.000 0.958 579 V HN 0.642 nan 8.190 nan 0.000 0.481 580 E N 4.760 124.943 120.200 -0.029 0.000 2.227 580 E HA 0.591 4.940 4.350 -0.002 0.000 0.268 580 E C -1.133 175.356 176.600 -0.184 0.000 0.907 580 E CA -0.842 55.439 56.400 -0.198 0.000 0.786 580 E CB 2.352 31.812 29.700 -0.399 0.000 1.191 580 E HN 0.391 nan 8.360 nan 0.000 0.411 581 I N 1.705 122.097 120.570 -0.297 0.000 2.465 581 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 581 I C -0.610 175.321 176.117 -0.310 0.000 1.014 581 I CA -0.583 60.662 61.300 -0.090 0.000 1.093 581 I CB 1.186 39.244 38.000 0.097 0.000 1.267 581 I HN 0.487 nan 8.210 nan 0.000 0.431 582 W N 5.523 126.793 121.300 -0.050 0.000 2.314 582 W HA 0.259 4.918 4.660 -0.002 0.000 0.310 582 W C 0.595 177.064 176.519 -0.083 0.000 1.075 582 W CA -0.431 56.868 57.345 -0.076 0.000 1.253 582 W CB 1.880 31.307 29.460 -0.054 0.000 1.238 582 W HN 0.504 nan 8.180 nan 0.000 0.440 583 T N -0.145 114.405 114.554 -0.006 0.000 2.828 583 T HA 0.213 4.562 4.350 -0.002 0.000 0.290 583 T C 1.371 176.070 174.700 -0.001 0.000 1.019 583 T CA -0.320 61.751 62.100 -0.049 0.000 1.031 583 T CB 1.491 70.255 68.868 -0.173 0.000 1.001 583 T HN 0.429 nan 8.240 nan 0.000 0.531 584 R N 0.550 121.039 120.500 -0.018 0.000 2.211 584 R HA -0.100 4.239 4.340 -0.002 0.000 0.240 584 R C 1.658 177.951 176.300 -0.011 0.000 1.144 584 R CA 1.499 57.592 56.100 -0.011 0.000 0.992 584 R CB -0.083 30.202 30.300 -0.026 0.000 0.869 584 R HN 0.723 nan 8.270 nan 0.000 0.462 585 E N -0.810 119.374 120.200 -0.026 0.000 2.479 585 E HA 0.076 4.425 4.350 -0.002 0.000 0.193 585 E C 0.990 177.582 176.600 -0.012 0.000 1.049 585 E CA 0.620 57.004 56.400 -0.026 0.000 0.870 585 E CB 0.734 30.406 29.700 -0.047 0.000 0.944 585 E HN 0.457 nan 8.360 nan 0.000 0.492 586 G N 2.071 110.881 108.800 0.016 0.000 2.143 586 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 586 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 586 G C -0.069 174.861 174.900 0.049 0.000 0.991 586 G CA 0.190 45.331 45.100 0.069 0.000 0.689 586 G HN 0.309 nan 8.290 nan 0.000 0.522 587 E N 0.054 120.222 120.200 -0.053 0.000 2.301 587 E HA 0.374 4.723 4.350 -0.002 0.000 0.275 587 E C 0.227 176.651 176.600 -0.294 0.000 1.030 587 E CA -0.499 55.809 56.400 -0.154 0.000 0.852 587 E CB 0.998 30.572 29.700 -0.210 0.000 1.060 587 E HN 0.270 nan 8.360 nan 0.000 0.401 588 K N 3.706 123.863 120.400 -0.405 0.000 2.263 588 K HA 0.220 4.539 4.320 -0.002 0.000 0.272 588 K C -0.922 175.329 176.600 -0.582 0.000 1.033 588 K CA -0.299 55.529 56.287 -0.766 0.000 0.884 588 K CB 0.476 32.505 32.500 -0.784 0.000 1.107 588 K HN 0.289 nan 8.250 nan 0.000 0.460 589 K N 3.241 123.272 120.400 -0.616 0.000 2.375 589 K HA 0.322 4.641 4.320 -0.002 0.000 0.249 589 K C -0.867 175.564 176.600 -0.281 0.000 0.942 589 K CA -1.155 54.841 56.287 -0.485 0.000 0.806 589 K CB 1.819 33.807 32.500 -0.854 0.000 1.227 589 K HN 0.340 nan 8.250 nan 0.000 0.430 590 K N 2.016 122.332 120.400 -0.140 0.000 2.368 590 K HA 0.098 4.417 4.320 -0.002 0.000 0.282 590 K C -0.145 176.520 176.600 0.109 0.000 1.035 590 K CA -0.537 55.726 56.287 -0.041 0.000 0.973 590 K CB 0.493 32.969 32.500 -0.040 0.000 0.957 590 K HN 0.356 nan 8.250 nan 0.000 0.474 591 L N 4.214 125.479 121.223 0.069 0.000 2.407 591 L HA 0.092 4.431 4.340 -0.002 0.000 0.282 591 L C 0.130 177.000 176.870 0.000 0.000 1.110 591 L CA 0.791 55.656 54.840 0.041 0.000 0.863 591 L CB -0.183 41.886 42.059 0.017 0.000 1.207 591 L HN 0.538 nan 8.230 nan 0.000 0.454 592 R N 6.269 126.752 120.500 -0.027 0.000 2.818 592 R HA 0.367 4.706 4.340 -0.002 0.000 0.258 592 R C -2.755 173.522 176.300 -0.038 0.000 1.797 592 R CA -1.367 54.722 56.100 -0.018 0.000 1.532 592 R CB 1.014 31.315 30.300 0.002 0.000 1.413 592 R HN 0.389 nan 8.270 nan 0.000 0.622 593 P HA 0.094 nan 4.420 nan 0.000 0.274 593 P C -0.131 177.241 177.300 0.120 0.000 1.231 593 P CA -0.253 62.894 63.100 0.079 0.000 0.790 593 P CB 1.219 33.100 31.700 0.302 0.000 0.951 594 K N 0.985 121.440 120.400 0.091 0.000 2.097 594 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 594 K C 0.272 176.580 176.600 -0.486 0.000 1.049 594 K CA 1.365 57.424 56.287 -0.379 0.000 0.933 594 K CB 0.081 31.995 32.500 -0.978 0.000 0.717 594 K HN 0.573 nan 8.250 nan 0.000 0.442 595 W N 1.140 122.649 121.300 0.349 0.000 2.656 595 W HA 0.376 5.035 4.660 -0.002 0.000 0.327 595 W C -0.755 176.016 176.519 0.420 0.000 1.041 595 W CA -0.853 56.684 57.345 0.320 0.000 1.229 595 W CB 0.705 30.226 29.460 0.103 0.000 1.397 595 W HN -0.137 nan 8.180 nan 0.000 0.479 596 L N 3.456 125.040 121.223 0.603 0.000 2.272 596 L HA 0.305 4.644 4.340 -0.002 0.000 0.289 596 L C -0.103 176.994 176.870 0.377 0.000 1.032 596 L CA -0.009 55.111 54.840 0.468 0.000 0.810 596 L CB 1.079 43.345 42.059 0.345 0.000 1.205 596 L HN 0.258 nan 8.230 nan 0.000 0.422 597 D N 2.426 122.976 120.400 0.249 0.000 2.542 597 D HA 0.307 4.946 4.640 -0.002 0.000 0.252 597 D C 0.553 176.621 176.300 -0.386 0.000 1.222 597 D CA -0.362 53.619 54.000 -0.032 0.000 0.895 597 D CB 2.320 43.183 40.800 0.105 0.000 1.207 597 D HN 0.558 nan 8.370 nan 0.000 0.558 598 A N 4.269 126.729 122.820 -0.600 0.000 2.076 598 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 598 A C 1.916 179.033 177.584 -0.778 0.000 1.160 598 A CA 1.038 52.391 52.037 -1.140 0.000 0.653 598 A CB -0.154 18.478 19.000 -0.613 0.000 0.801 598 A HN 0.621 nan 8.150 nan 0.000 0.455 599 R N -0.479 119.751 120.500 -0.450 0.000 2.193 599 R HA -0.090 4.249 4.340 -0.002 0.000 0.229 599 R C 1.773 177.915 176.300 -0.263 0.000 1.110 599 R CA 1.453 57.381 56.100 -0.286 0.000 0.988 599 R CB -0.454 29.731 30.300 -0.191 0.000 0.871 599 R HN 0.608 nan 8.270 nan 0.000 0.458 600 V N -1.796 117.905 119.914 -0.355 0.000 3.649 600 V HA 0.032 4.151 4.120 -0.002 0.000 0.275 600 V C 0.999 177.002 176.094 -0.151 0.000 1.281 600 V CA 0.587 62.693 62.300 -0.323 0.000 1.143 600 V CB -0.581 30.817 31.823 -0.709 0.000 0.892 600 V HN 0.446 nan 8.190 nan 0.000 0.441 601 Y N -2.327 117.904 120.300 -0.115 0.000 2.515 601 Y HA 0.787 5.336 4.550 -0.001 0.000 0.267 601 Y C 2.018 177.916 175.900 -0.003 0.000 1.058 601 Y CA 0.289 58.374 58.100 -0.025 0.000 1.231 601 Y CB -0.202 38.253 38.460 -0.010 0.000 1.350 601 Y HN 0.068 nan 8.280 nan 0.000 0.554 602 A N 1.317 124.093 122.820 -0.075 0.000 1.832 602 A HA -0.131 4.188 4.320 -0.002 0.000 0.214 602 A C 0.514 178.122 177.584 0.040 0.000 1.200 602 A CA 1.496 53.533 52.037 0.001 0.000 0.610 602 A CB -0.928 17.998 19.000 -0.123 0.000 0.842 602 A HN 0.530 nan 8.150 nan 0.000 0.444 603 D N -0.403 119.999 120.400 0.004 0.000 2.390 603 D HA 0.214 4.853 4.640 -0.002 0.000 0.249 603 D C -1.365 174.967 176.300 0.054 0.000 1.144 603 D CA -1.548 52.465 54.000 0.023 0.000 0.880 603 D CB 0.988 41.791 40.800 0.005 0.000 1.182 603 D HN 0.041 nan 8.370 nan 0.000 0.451 604 P HA -0.204 nan 4.420 nan 0.000 0.218 604 P C 1.361 178.706 177.300 0.075 0.000 1.148 604 P CA 1.399 64.541 63.100 0.071 0.000 0.822 604 P CB 0.094 31.828 31.700 0.055 0.000 0.784 605 M N -0.884 118.751 119.600 0.059 0.000 2.200 605 M HA -0.027 4.452 4.480 -0.002 0.000 0.265 605 M C 2.353 178.700 176.300 0.078 0.000 1.066 605 M CA 1.605 56.942 55.300 0.062 0.000 1.127 605 M CB -0.763 31.864 32.600 0.045 0.000 1.379 605 M HN -0.099 nan 8.290 nan 0.000 0.420 606 A N 0.627 123.488 122.820 0.069 0.000 1.908 606 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 606 A C 2.084 179.753 177.584 0.143 0.000 1.181 606 A CA 1.457 53.540 52.037 0.076 0.000 0.627 606 A CB -0.819 18.194 19.000 0.022 0.000 0.818 606 A HN 0.420 nan 8.150 nan 0.000 0.445 607 L N -0.465 120.852 121.223 0.157 0.000 2.083 607 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 607 L C 2.107 179.111 176.870 0.223 0.000 1.083 607 L CA 1.982 56.962 54.840 0.233 0.000 0.752 607 L CB -0.506 41.678 42.059 0.208 0.000 0.899 607 L HN 0.171 nan 8.230 nan 0.000 0.433 608 K N -0.076 120.419 120.400 0.158 0.000 2.063 608 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 608 K C 1.863 178.554 176.600 0.151 0.000 1.048 608 K CA 1.534 57.902 56.287 0.135 0.000 0.928 608 K CB -0.884 31.675 32.500 0.099 0.000 0.713 608 K HN 0.382 nan 8.250 nan 0.000 0.442 609 D N 0.217 120.716 120.400 0.164 0.000 2.123 609 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 609 D C 1.760 178.218 176.300 0.263 0.000 0.992 609 D CA 0.820 54.931 54.000 0.185 0.000 0.833 609 D CB -0.310 40.589 40.800 0.165 0.000 0.954 609 D HN 0.103 nan 8.370 nan 0.000 0.455 610 F N 1.592 121.613 119.950 0.118 0.000 2.259 610 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 610 F C 2.015 177.913 175.800 0.163 0.000 1.088 610 F CA 1.012 59.094 58.000 0.137 0.000 1.358 610 F CB 0.064 39.124 39.000 0.102 0.000 1.040 610 F HN -0.193 nan 8.300 nan 0.000 0.505 611 K N 0.206 120.661 120.400 0.091 0.000 2.057 611 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 611 K C 2.025 178.631 176.600 0.009 0.000 1.049 611 K CA 1.799 58.092 56.287 0.009 0.000 0.931 611 K CB -0.252 32.304 32.500 0.094 0.000 0.714 611 K HN 0.331 nan 8.250 nan 0.000 0.440 612 E N 0.089 120.332 120.200 0.071 0.000 2.051 612 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 612 E C 1.895 178.520 176.600 0.042 0.000 0.991 612 E CA 1.173 57.614 56.400 0.068 0.000 0.799 612 E CB -0.193 29.567 29.700 0.101 0.000 0.748 612 E HN 0.238 nan 8.360 nan 0.000 0.449 613 F N 1.674 121.576 119.950 -0.079 0.000 2.069 613 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 613 F C 2.324 177.967 175.800 -0.262 0.000 1.113 613 F CA 1.726 59.650 58.000 -0.127 0.000 1.214 613 F CB -0.340 38.623 39.000 -0.061 0.000 0.978 613 F HN -0.053 nan 8.300 nan 0.000 0.474 614 A N -0.690 121.946 122.820 -0.308 0.000 1.940 614 A HA -0.193 4.127 4.320 -0.002 0.000 0.219 614 A C 2.310 179.809 177.584 -0.142 0.000 1.176 614 A CA 2.020 53.796 52.037 -0.435 0.000 0.631 614 A CB -1.281 17.394 19.000 -0.542 0.000 0.814 614 A HN 0.449 nan 8.150 nan 0.000 0.446 615 S N -1.819 113.830 115.700 -0.085 0.000 2.442 615 S HA 0.212 4.681 4.470 -0.002 0.000 0.236 615 S C 1.523 176.076 174.600 -0.079 0.000 1.007 615 S CA 1.268 59.455 58.200 -0.021 0.000 0.965 615 S CB -0.249 62.959 63.200 0.013 0.000 0.773 615 S HN 1.738 nan 8.310 nan 0.000 0.504 616 G N 1.000 109.687 108.800 -0.187 0.000 2.131 616 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.223 616 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.223 616 G C 0.597 175.421 174.900 -0.126 0.000 0.990 616 G CA 0.085 45.064 45.100 -0.202 0.000 0.671 616 G HN 0.467 nan 8.290 nan 0.000 0.521 617 R N -0.397 120.051 120.500 -0.087 0.000 2.334 617 R HA 0.225 4.564 4.340 -0.002 0.000 0.216 617 R C 0.943 177.254 176.300 0.018 0.000 0.905 617 R CA 0.505 56.594 56.100 -0.018 0.000 1.064 617 R CB 0.334 30.640 30.300 0.010 0.000 1.046 617 R HN 0.382 nan 8.270 nan 0.000 0.508 618 K N 0.000 120.399 120.400 -0.002 0.000 2.780 618 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 618 K CA 0.000 56.353 56.287 0.111 0.000 0.838 618 K CB 0.000 32.656 32.500 0.259 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543