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 2jlz_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 3.956 3.960 -0.006 0.000 0.244 168 G C 0.000 174.942 174.900 0.070 0.000 0.946 168 G CA 0.000 45.141 45.100 0.069 0.000 0.502 169 S N -1.370 114.359 115.700 0.049 0.000 2.607 169 S HA 0.987 5.453 4.470 -0.006 0.000 0.273 169 S C -0.198 174.421 174.600 0.031 0.000 1.148 169 S CA 0.202 58.429 58.200 0.046 0.000 0.833 169 S CB 1.753 64.982 63.200 0.049 0.000 1.130 169 S HN 2.458 nan 8.310 nan 0.000 0.470 170 A N 1.295 124.132 122.820 0.029 0.000 2.507 170 A HA 0.821 5.138 4.320 -0.006 0.000 0.284 170 A C 0.220 177.819 177.584 0.024 0.000 1.281 170 A CA -0.850 51.201 52.037 0.023 0.000 0.744 170 A CB 0.242 19.252 19.000 0.018 0.000 1.332 170 A HN 1.366 nan 8.150 nan 0.000 0.454 171 M N -0.629 118.984 119.600 0.021 0.000 2.375 171 M HA -0.219 4.258 4.480 -0.006 0.000 0.197 171 M C 1.179 177.493 176.300 0.023 0.000 0.414 171 M CA 1.326 56.639 55.300 0.021 0.000 0.442 171 M CB -2.462 30.149 32.600 0.020 0.000 1.527 171 M HN 2.318 nan 8.290 nan 0.000 0.864 172 G N 0.300 109.114 108.800 0.023 0.000 2.244 172 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.274 172 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.274 172 G C 0.216 175.131 174.900 0.025 0.000 1.002 172 G CA 1.231 46.345 45.100 0.023 0.000 0.740 172 G HN 0.673 nan 8.290 nan 0.000 0.516 173 E N 0.502 120.719 120.200 0.028 0.000 2.374 173 E HA 0.340 4.687 4.350 -0.006 0.000 0.260 173 E C -2.188 174.434 176.600 0.036 0.000 1.101 173 E CA -1.836 54.583 56.400 0.033 0.000 0.907 173 E CB 0.667 30.388 29.700 0.036 0.000 1.014 173 E HN 0.154 nan 8.360 nan 0.000 0.427 174 P HA -0.041 nan 4.420 nan 0.000 0.271 174 P C -0.681 176.655 177.300 0.059 0.000 1.218 174 P CA -0.079 63.046 63.100 0.042 0.000 0.780 174 P CB 0.474 32.198 31.700 0.040 0.000 0.901 175 D N 1.092 121.527 120.400 0.058 0.000 2.414 175 D HA -0.078 4.558 4.640 -0.006 0.000 0.242 175 D C 0.743 177.111 176.300 0.113 0.000 1.129 175 D CA 0.088 54.139 54.000 0.085 0.000 0.885 175 D CB 0.402 41.240 40.800 0.065 0.000 1.198 175 D HN 0.417 nan 8.370 nan 0.000 0.437 176 Y N 2.932 123.246 120.300 0.023 0.000 2.293 176 Y HA -0.116 4.430 4.550 -0.006 0.000 0.291 176 Y C 0.613 176.531 175.900 0.030 0.000 1.137 176 Y CA 0.927 59.041 58.100 0.023 0.000 1.202 176 Y CB 0.282 38.753 38.460 0.018 0.000 0.990 176 Y HN 0.346 nan 8.280 nan 0.000 0.537 177 E N 0.673 120.938 120.200 0.109 0.000 2.197 177 E HA 0.459 4.805 4.350 -0.006 0.000 0.281 177 E C -1.553 175.057 176.600 0.016 0.000 0.995 177 E CA -0.482 55.938 56.400 0.034 0.000 0.808 177 E CB 1.264 31.044 29.700 0.133 0.000 1.093 177 E HN 0.015 nan 8.360 nan 0.000 0.394 178 V N 4.253 124.171 119.914 0.006 0.000 2.588 178 V HA 0.237 4.353 4.120 -0.006 0.000 0.304 178 V C -0.319 175.823 176.094 0.079 0.000 1.042 178 V CA -1.157 61.178 62.300 0.058 0.000 0.877 178 V CB 1.945 33.852 31.823 0.141 0.000 0.996 178 V HN 0.714 nan 8.190 nan 0.000 0.425 179 D N 3.320 123.739 120.400 0.033 0.000 2.531 179 D HA -0.027 4.610 4.640 -0.006 0.000 0.239 179 D C 1.254 177.603 176.300 0.082 0.000 1.144 179 D CA 0.505 54.518 54.000 0.021 0.000 0.869 179 D CB 1.329 42.104 40.800 -0.041 0.000 1.160 179 D HN 0.919 nan 8.370 nan 0.000 0.484 180 E N 1.854 122.131 120.200 0.128 0.000 2.285 180 E HA -0.189 4.157 4.350 -0.006 0.000 0.194 180 E C 1.172 177.875 176.600 0.172 0.000 0.997 180 E CA 0.591 57.140 56.400 0.248 0.000 0.845 180 E CB 0.071 29.859 29.700 0.146 0.000 0.782 180 E HN 0.336 nan 8.360 nan 0.000 0.491 181 D N 1.757 122.183 120.400 0.043 0.000 2.158 181 D HA -0.220 4.416 4.640 -0.006 0.000 0.197 181 D C 2.047 178.298 176.300 -0.081 0.000 0.995 181 D CA 1.922 55.916 54.000 -0.010 0.000 0.846 181 D CB -0.232 40.552 40.800 -0.027 0.000 0.941 181 D HN 0.576 nan 8.370 nan 0.000 0.456 182 I N -2.944 117.495 120.570 -0.219 0.000 2.756 182 I HA -0.076 4.091 4.170 -0.006 0.000 0.262 182 I C 0.933 176.779 176.117 -0.452 0.000 1.225 182 I CA 0.838 61.902 61.300 -0.393 0.000 1.472 182 I CB -0.431 37.235 38.000 -0.556 0.000 1.094 182 I HN -0.154 nan 8.210 nan 0.000 0.454 183 F N 1.269 121.199 119.950 -0.033 0.000 2.776 183 F HA 0.321 4.844 4.527 -0.006 0.000 0.300 183 F C 1.179 176.963 175.800 -0.027 0.000 1.116 183 F CA -0.402 57.580 58.000 -0.030 0.000 1.375 183 F CB -0.308 38.676 39.000 -0.028 0.000 1.109 183 F HN -0.138 nan 8.300 nan 0.000 0.585 184 R N 1.766 122.319 120.500 0.089 0.000 2.421 184 R HA 0.098 4.435 4.340 -0.006 0.000 0.305 184 R C 0.169 176.480 176.300 0.019 0.000 1.039 184 R CA 0.029 56.159 56.100 0.049 0.000 1.003 184 R CB 0.182 30.494 30.300 0.020 0.000 0.959 184 R HN 0.067 nan 8.270 nan 0.000 0.427 185 K N 3.237 123.653 120.400 0.025 0.000 2.489 185 K HA -0.115 4.201 4.320 -0.006 0.000 0.278 185 K C 0.295 176.889 176.600 -0.009 0.000 1.000 185 K CA 0.716 57.008 56.287 0.007 0.000 1.012 185 K CB 0.327 32.835 32.500 0.013 0.000 0.903 185 K HN 0.542 nan 8.250 nan 0.000 0.485 186 K N -0.164 120.222 120.400 -0.024 0.000 3.573 186 K HA -0.191 4.125 4.320 -0.006 0.000 0.280 186 K C -0.206 176.365 176.600 -0.047 0.000 1.257 186 K CA 0.797 57.064 56.287 -0.032 0.000 0.990 186 K CB -0.641 31.847 32.500 -0.021 0.000 1.297 186 K HN 0.513 nan 8.250 nan 0.000 0.488 187 R N 1.778 122.243 120.500 -0.058 0.000 2.294 187 R HA 0.444 4.780 4.340 -0.006 0.000 0.319 187 R C -1.057 175.163 176.300 -0.133 0.000 0.984 187 R CA -0.431 55.620 56.100 -0.082 0.000 0.861 187 R CB 0.866 31.121 30.300 -0.074 0.000 1.104 187 R HN 0.161 nan 8.270 nan 0.000 0.451 188 L N 4.532 125.658 121.223 -0.162 0.000 2.280 188 L HA 0.466 4.803 4.340 -0.006 0.000 0.287 188 L C -0.881 175.856 176.870 -0.222 0.000 1.023 188 L CA -0.384 54.291 54.840 -0.274 0.000 0.819 188 L CB 1.849 43.701 42.059 -0.344 0.000 1.212 188 L HN 0.748 nan 8.230 nan 0.000 0.420 189 T N 5.751 120.171 114.554 -0.224 0.000 2.767 189 T HA 0.468 4.815 4.350 -0.006 0.000 0.288 189 T C 0.017 174.654 174.700 -0.105 0.000 0.963 189 T CA -0.173 61.841 62.100 -0.143 0.000 1.019 189 T CB 1.048 69.832 68.868 -0.141 0.000 0.923 189 T HN 0.339 nan 8.240 nan 0.000 0.468 190 I N 3.816 124.367 120.570 -0.032 0.000 2.312 190 I HA 0.293 4.459 4.170 -0.006 0.000 0.290 190 I C 0.357 176.497 176.117 0.037 0.000 1.008 190 I CA -0.251 61.081 61.300 0.053 0.000 1.226 190 I CB 0.865 38.936 38.000 0.118 0.000 1.371 190 I HN 0.438 nan 8.210 nan 0.000 0.468 191 M N 5.752 125.378 119.600 0.043 0.000 2.365 191 M HA 0.166 4.643 4.480 -0.006 0.000 0.350 191 M C -0.476 175.840 176.300 0.028 0.000 1.274 191 M CA -0.295 55.015 55.300 0.017 0.000 1.252 191 M CB 0.294 32.892 32.600 -0.003 0.000 1.297 191 M HN 0.387 nan 8.290 nan 0.000 0.438 192 D N 4.538 124.954 120.400 0.027 0.000 2.638 192 D HA 0.275 4.912 4.640 -0.006 0.000 0.245 192 D C -1.297 175.010 176.300 0.011 0.000 1.176 192 D CA -0.194 53.824 54.000 0.029 0.000 0.996 192 D CB 0.345 41.170 40.800 0.042 0.000 1.012 192 D HN 0.247 nan 8.370 nan 0.000 0.515 193 L N 3.448 124.662 121.223 -0.014 0.000 2.334 193 L HA 0.301 4.637 4.340 -0.006 0.000 0.276 193 L C 0.840 177.665 176.870 -0.075 0.000 1.014 193 L CA -1.025 53.783 54.840 -0.054 0.000 0.815 193 L CB 1.162 43.154 42.059 -0.111 0.000 1.268 193 L HN 0.451 nan 8.230 nan 0.000 0.428 194 H N 1.455 120.518 119.070 -0.011 0.000 2.913 194 H HA 0.133 4.686 4.556 -0.006 0.000 0.365 194 H C -2.418 172.899 175.328 -0.018 0.000 1.155 194 H CA -1.516 54.520 56.048 -0.020 0.000 1.417 194 H CB -0.093 29.661 29.762 -0.014 0.000 1.386 194 H HN 0.294 nan 8.280 nan 0.000 0.614 195 P HA 0.034 nan 4.420 nan 0.000 0.264 195 P C 0.903 178.275 177.300 0.120 0.000 1.193 195 P CA 1.821 64.968 63.100 0.077 0.000 0.763 195 P CB 0.374 32.114 31.700 0.066 0.000 0.810 196 G N 2.840 111.648 108.800 0.014 0.000 2.179 196 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.260 196 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.260 196 G C 1.108 175.974 174.900 -0.057 0.000 0.977 196 G CA 0.314 45.427 45.100 0.022 0.000 0.641 196 G HN 0.665 nan 8.290 nan 0.000 0.533 197 A N -0.281 122.380 122.820 -0.265 0.000 2.015 197 A HA 0.488 4.805 4.320 -0.006 0.000 0.219 197 A C 2.553 180.050 177.584 -0.145 0.000 1.163 197 A CA 2.360 54.184 52.037 -0.356 0.000 0.646 197 A CB -0.354 18.280 19.000 -0.610 0.000 0.806 197 A HN 2.507 nan 8.150 nan 0.000 0.448 198 G N -1.324 107.418 108.800 -0.097 0.000 2.147 198 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.128 198 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.128 198 G C 0.669 175.543 174.900 -0.042 0.000 1.026 198 G CA 0.442 45.514 45.100 -0.048 0.000 0.693 198 G HN 0.411 nan 8.290 nan 0.000 0.499 199 K N -0.281 120.087 120.400 -0.054 0.000 2.032 199 K HA -0.090 4.226 4.320 -0.006 0.000 0.209 199 K C 2.475 179.061 176.600 -0.023 0.000 1.048 199 K CA 2.078 58.341 56.287 -0.039 0.000 0.927 199 K CB -0.188 32.288 32.500 -0.039 0.000 0.712 199 K HN 0.359 nan 8.250 nan 0.000 0.441 200 T N 0.824 115.367 114.554 -0.019 0.000 2.939 200 T HA 0.013 4.359 4.350 -0.006 0.000 0.254 200 T C 1.451 176.152 174.700 0.002 0.000 1.041 200 T CA 0.948 63.042 62.100 -0.010 0.000 1.142 200 T CB 0.114 68.974 68.868 -0.013 0.000 0.874 200 T HN 0.175 nan 8.240 nan 0.000 0.452 201 K N 0.028 120.430 120.400 0.003 0.000 2.358 201 K HA 0.327 4.644 4.320 -0.006 0.000 0.200 201 K C 2.037 178.646 176.600 0.014 0.000 1.030 201 K CA -0.041 56.254 56.287 0.014 0.000 1.097 201 K CB 0.738 33.248 32.500 0.017 0.000 0.862 201 K HN 0.058 nan 8.250 nan 0.000 0.534 202 R N 0.304 120.808 120.500 0.007 0.000 2.610 202 R HA 0.267 4.603 4.340 -0.006 0.000 0.171 202 R C 1.886 178.192 176.300 0.009 0.000 0.892 202 R CA 0.124 56.230 56.100 0.010 0.000 1.086 202 R CB 0.237 30.541 30.300 0.006 0.000 1.320 202 R HN -0.039 nan 8.270 nan 0.000 0.582 203 I N 1.676 122.245 120.570 -0.002 0.000 2.202 203 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 203 I C 2.318 178.434 176.117 -0.001 0.000 1.091 203 I CA 0.840 62.136 61.300 -0.006 0.000 1.368 203 I CB -0.186 37.802 38.000 -0.021 0.000 1.058 203 I HN 0.208 nan 8.210 nan 0.000 0.410 204 L N 2.088 123.309 121.223 -0.002 0.000 1.990 204 L HA -0.135 4.202 4.340 -0.006 0.000 0.213 204 L C -0.583 176.296 176.870 0.014 0.000 1.072 204 L CA 2.467 57.308 54.840 0.001 0.000 0.755 204 L CB -1.817 40.240 42.059 -0.003 0.000 0.889 204 L HN 0.064 nan 8.230 nan 0.000 0.432 205 P HA -0.125 nan 4.420 nan 0.000 0.216 205 P C 1.763 179.082 177.300 0.031 0.000 1.150 205 P CA 1.989 65.105 63.100 0.027 0.000 0.843 205 P CB -0.136 31.583 31.700 0.031 0.000 0.787 206 S N -0.537 115.183 115.700 0.032 0.000 2.368 206 S HA -0.120 4.347 4.470 -0.006 0.000 0.225 206 S C 1.948 176.589 174.600 0.068 0.000 1.030 206 S CA 1.114 59.337 58.200 0.038 0.000 0.999 206 S CB -1.150 62.071 63.200 0.034 0.000 0.844 206 S HN 0.137 nan 8.310 nan 0.000 0.459 207 I N 1.261 121.876 120.570 0.074 0.000 2.179 207 I HA -0.136 4.031 4.170 -0.006 0.000 0.242 207 I C 2.229 178.444 176.117 0.163 0.000 1.088 207 I CA 0.929 62.315 61.300 0.143 0.000 1.357 207 I CB -0.529 37.500 38.000 0.048 0.000 1.051 207 I HN 0.145 nan 8.210 nan 0.000 0.409 208 V N 0.860 120.819 119.914 0.076 0.000 2.343 208 V HA -0.252 3.864 4.120 -0.006 0.000 0.247 208 V C 2.566 178.673 176.094 0.023 0.000 1.051 208 V CA 1.794 64.120 62.300 0.043 0.000 1.036 208 V CB -0.763 31.066 31.823 0.011 0.000 0.654 208 V HN 0.363 nan 8.190 nan 0.000 0.451 209 R N -0.136 120.375 120.500 0.020 0.000 2.081 209 R HA -0.202 4.134 4.340 -0.006 0.000 0.235 209 R C 2.372 178.649 176.300 -0.038 0.000 1.131 209 R CA 1.693 57.790 56.100 -0.005 0.000 0.960 209 R CB -0.284 30.016 30.300 0.000 0.000 0.856 209 R HN 0.468 nan 8.270 nan 0.000 0.436 210 E N 0.926 121.110 120.200 -0.027 0.000 2.106 210 E HA -0.090 4.256 4.350 -0.006 0.000 0.192 210 E C 1.789 178.221 176.600 -0.281 0.000 0.984 210 E CA 1.442 57.767 56.400 -0.124 0.000 0.806 210 E CB -0.137 29.557 29.700 -0.010 0.000 0.750 210 E HN 0.303 nan 8.360 nan 0.000 0.458 211 A N 0.413 123.144 122.820 -0.149 0.000 1.940 211 A HA -0.151 4.166 4.320 -0.006 0.000 0.219 211 A C 2.289 179.797 177.584 -0.126 0.000 1.176 211 A CA 1.469 53.416 52.037 -0.150 0.000 0.631 211 A CB -0.739 18.299 19.000 0.063 0.000 0.814 211 A HN 0.344 nan 8.150 nan 0.000 0.446 212 L N -1.026 120.148 121.223 -0.081 0.000 2.027 212 L HA -0.177 4.159 4.340 -0.006 0.000 0.206 212 L C 2.575 179.395 176.870 -0.084 0.000 1.074 212 L CA 1.784 56.586 54.840 -0.062 0.000 0.745 212 L CB -0.355 41.682 42.059 -0.037 0.000 0.898 212 L HN 0.299 nan 8.230 nan 0.000 0.433 213 K N -0.131 120.204 120.400 -0.108 0.000 2.152 213 K HA -0.158 4.159 4.320 -0.006 0.000 0.206 213 K C 1.927 178.443 176.600 -0.139 0.000 1.048 213 K CA 1.319 57.537 56.287 -0.115 0.000 0.933 213 K CB -0.000 32.423 32.500 -0.128 0.000 0.721 213 K HN 0.245 nan 8.250 nan 0.000 0.447 214 R N 0.190 120.569 120.500 -0.201 0.000 2.310 214 R HA 0.146 4.482 4.340 -0.006 0.000 0.202 214 R C -0.260 175.962 176.300 -0.131 0.000 0.933 214 R CA -0.067 55.907 56.100 -0.209 0.000 1.054 214 R CB 0.381 30.458 30.300 -0.371 0.000 0.985 214 R HN 0.025 nan 8.270 nan 0.000 0.489 215 R N 0.300 120.741 120.500 -0.097 0.000 3.525 215 R HA -0.172 4.164 4.340 -0.006 0.000 0.276 215 R C -0.791 175.486 176.300 -0.040 0.000 1.116 215 R CA 0.659 56.725 56.100 -0.056 0.000 0.745 215 R CB -2.803 27.471 30.300 -0.043 0.000 1.185 215 R HN 0.291 nan 8.270 nan 0.000 0.454 216 L N 0.897 122.094 121.223 -0.045 0.000 2.290 216 L HA 0.318 4.654 4.340 -0.006 0.000 0.284 216 L C 1.159 178.050 176.870 0.036 0.000 1.078 216 L CA -0.804 54.035 54.840 -0.002 0.000 0.815 216 L CB 0.889 42.951 42.059 0.005 0.000 1.162 216 L HN -0.113 nan 8.230 nan 0.000 0.435 217 R N 2.210 122.746 120.500 0.060 0.000 2.399 217 R HA 0.156 4.492 4.340 -0.006 0.000 0.324 217 R C -0.816 175.619 176.300 0.225 0.000 1.030 217 R CA 0.363 56.531 56.100 0.112 0.000 0.984 217 R CB 0.060 30.398 30.300 0.063 0.000 0.961 217 R HN 0.550 nan 8.270 nan 0.000 0.433 218 T N 5.335 120.013 114.554 0.205 0.000 2.841 218 T HA 0.454 4.801 4.350 -0.006 0.000 0.283 218 T C -1.284 173.349 174.700 -0.111 0.000 1.000 218 T CA -0.642 61.505 62.100 0.078 0.000 0.977 218 T CB 1.370 70.250 68.868 0.020 0.000 0.979 218 T HN 0.380 nan 8.240 nan 0.000 0.446 219 L N 3.814 124.782 121.223 -0.425 0.000 2.341 219 L HA 0.724 5.061 4.340 -0.006 0.000 0.278 219 L C -1.489 175.126 176.870 -0.425 0.000 1.005 219 L CA -0.626 53.785 54.840 -0.715 0.000 0.818 219 L CB 1.024 42.215 42.059 -1.447 0.000 1.259 219 L HN 0.635 nan 8.230 nan 0.000 0.418 220 I N 5.927 126.298 120.570 -0.333 0.000 2.406 220 I HA 0.427 4.594 4.170 -0.006 0.000 0.290 220 I C -0.931 175.063 176.117 -0.204 0.000 0.999 220 I CA -0.425 60.743 61.300 -0.220 0.000 1.124 220 I CB 1.591 39.500 38.000 -0.151 0.000 1.289 220 I HN 0.421 nan 8.210 nan 0.000 0.441 221 L N 6.131 127.257 121.223 -0.161 0.000 2.325 221 L HA 0.776 5.113 4.340 -0.006 0.000 0.281 221 L C -0.056 176.873 176.870 0.098 0.000 1.004 221 L CA -0.614 54.190 54.840 -0.060 0.000 0.823 221 L CB 1.780 43.734 42.059 -0.175 0.000 1.236 221 L HN 0.658 nan 8.230 nan 0.000 0.415 222 A N 4.917 127.767 122.820 0.051 0.000 2.317 222 A HA 0.702 5.018 4.320 -0.006 0.000 0.327 222 A C -1.868 175.466 177.584 -0.418 0.000 1.178 222 A CA -1.521 50.441 52.037 -0.125 0.000 0.817 222 A CB 0.882 19.804 19.000 -0.130 0.000 1.189 222 A HN 0.551 nan 8.150 nan 0.000 0.489 223 P HA -0.038 nan 4.420 nan 0.000 0.219 223 P C 0.619 177.534 177.300 -0.642 0.000 1.150 223 P CA 1.746 64.164 63.100 -1.137 0.000 0.814 223 P CB 0.015 30.826 31.700 -1.482 0.000 0.787 224 T N -4.934 109.308 114.554 -0.520 0.000 2.865 224 T HA 0.441 4.788 4.350 -0.006 0.000 0.294 224 T C 0.902 175.356 174.700 -0.410 0.000 1.119 224 T CA -0.916 60.930 62.100 -0.422 0.000 1.007 224 T CB 1.953 70.567 68.868 -0.423 0.000 1.225 224 T HN -0.215 nan 8.240 nan 0.000 0.515 225 R N 0.000 120.172 120.500 -0.547 0.000 2.189 225 R HA 0.034 4.371 4.340 -0.006 0.000 0.223 225 R C 2.076 177.990 176.300 -0.643 0.000 1.092 225 R CA 0.758 56.436 56.100 -0.703 0.000 0.989 225 R CB -0.628 28.937 30.300 -1.225 0.000 0.876 225 R HN 0.499 nan 8.270 nan 0.000 0.457 226 V N 0.165 119.722 119.914 -0.595 0.000 2.307 226 V HA -0.211 3.905 4.120 -0.006 0.000 0.245 226 V C 2.223 178.173 176.094 -0.240 0.000 1.045 226 V CA 1.588 63.630 62.300 -0.431 0.000 1.024 226 V CB -0.202 31.396 31.823 -0.374 0.000 0.651 226 V HN 0.112 nan 8.190 nan 0.000 0.449 227 V N 0.276 120.051 119.914 -0.233 0.000 2.358 227 V HA -0.229 3.888 4.120 -0.006 0.000 0.246 227 V C 2.705 178.742 176.094 -0.094 0.000 1.047 227 V CA 1.872 64.078 62.300 -0.157 0.000 1.035 227 V CB -1.137 30.561 31.823 -0.207 0.000 0.658 227 V HN 0.552 nan 8.190 nan 0.000 0.452 228 A N 0.165 122.917 122.820 -0.113 0.000 1.908 228 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 228 A C 2.416 180.016 177.584 0.026 0.000 1.181 228 A CA 2.255 54.275 52.037 -0.030 0.000 0.627 228 A CB -0.784 18.184 19.000 -0.052 0.000 0.818 228 A HN 0.583 nan 8.150 nan 0.000 0.445 229 A N -0.576 122.267 122.820 0.039 0.000 1.930 229 A HA -0.106 4.210 4.320 -0.006 0.000 0.217 229 A C 1.910 179.560 177.584 0.111 0.000 1.175 229 A CA 1.577 53.685 52.037 0.118 0.000 0.627 229 A CB -0.367 18.800 19.000 0.279 0.000 0.815 229 A HN 0.471 nan 8.150 nan 0.000 0.443 230 E N -0.177 120.076 120.200 0.088 0.000 2.077 230 E HA -0.177 4.170 4.350 -0.006 0.000 0.193 230 E C 2.037 178.668 176.600 0.051 0.000 0.989 230 E CA 1.277 57.716 56.400 0.065 0.000 0.800 230 E CB -0.467 29.250 29.700 0.028 0.000 0.746 230 E HN 0.724 nan 8.360 nan 0.000 0.452 231 M N 0.545 120.175 119.600 0.052 0.000 2.086 231 M HA -0.144 4.332 4.480 -0.006 0.000 0.261 231 M C 2.334 178.708 176.300 0.124 0.000 1.067 231 M CA 1.255 56.600 55.300 0.076 0.000 1.116 231 M CB -0.206 32.443 32.600 0.083 0.000 1.348 231 M HN -0.024 nan 8.290 nan 0.000 0.407 232 E N 0.963 121.239 120.200 0.127 0.000 2.085 232 E HA -0.224 4.122 4.350 -0.006 0.000 0.194 232 E C 1.637 178.274 176.600 0.060 0.000 0.994 232 E CA 1.532 57.981 56.400 0.083 0.000 0.801 232 E CB -0.085 29.520 29.700 -0.158 0.000 0.743 232 E HN 0.560 nan 8.360 nan 0.000 0.453 233 E N -0.164 120.065 120.200 0.048 0.000 2.110 233 E HA -0.170 4.176 4.350 -0.006 0.000 0.193 233 E C 1.940 178.569 176.600 0.049 0.000 0.988 233 E CA 1.045 57.470 56.400 0.042 0.000 0.804 233 E CB -0.101 29.623 29.700 0.041 0.000 0.745 233 E HN 0.287 nan 8.360 nan 0.000 0.458 234 A N 0.533 123.387 122.820 0.057 0.000 2.016 234 A HA -0.011 4.305 4.320 -0.006 0.000 0.217 234 A C 1.942 179.563 177.584 0.063 0.000 1.162 234 A CA 0.683 52.752 52.037 0.052 0.000 0.662 234 A CB -0.040 18.986 19.000 0.044 0.000 0.812 234 A HN 0.114 nan 8.150 nan 0.000 0.450 235 L N -1.213 120.065 121.223 0.092 0.000 2.693 235 L HA 0.214 4.551 4.340 -0.006 0.000 0.235 235 L C 1.057 178.004 176.870 0.127 0.000 1.127 235 L CA -0.372 54.533 54.840 0.109 0.000 0.914 235 L CB 0.043 42.184 42.059 0.137 0.000 1.193 235 L HN 0.230 nan 8.230 nan 0.000 0.502 236 R N 0.863 121.428 120.500 0.108 0.000 2.504 236 R HA 0.162 4.499 4.340 -0.006 0.000 0.291 236 R C 1.144 177.492 176.300 0.080 0.000 0.974 236 R CA 1.310 57.467 56.100 0.094 0.000 1.077 236 R CB 0.175 30.508 30.300 0.054 0.000 0.926 236 R HN 0.325 nan 8.270 nan 0.000 0.407 237 G N 3.258 112.111 108.800 0.088 0.000 2.259 237 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.217 237 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.217 237 G C 0.042 174.982 174.900 0.067 0.000 1.001 237 G CA -0.234 44.907 45.100 0.068 0.000 0.627 237 G HN 0.490 nan 8.290 nan 0.000 0.501 238 L N 2.725 123.993 121.223 0.075 0.000 2.371 238 L HA 0.393 4.729 4.340 -0.006 0.000 0.272 238 L C -1.399 175.503 176.870 0.053 0.000 1.124 238 L CA -1.756 53.115 54.840 0.052 0.000 0.816 238 L CB 0.765 42.847 42.059 0.038 0.000 1.129 238 L HN -0.004 nan 8.230 nan 0.000 0.448 239 P HA 0.188 nan 4.420 nan 0.000 0.249 239 P C -0.682 176.613 177.300 -0.007 0.000 1.737 239 P CA 0.378 63.495 63.100 0.029 0.000 1.128 239 P CB -0.216 31.498 31.700 0.023 0.000 1.942 240 I N 2.478 123.027 120.570 -0.036 0.000 2.433 240 I HA 0.341 4.508 4.170 -0.006 0.000 0.292 240 I C 0.697 176.691 176.117 -0.206 0.000 1.001 240 I CA -1.242 59.937 61.300 -0.202 0.000 1.119 240 I CB 2.202 39.939 38.000 -0.439 0.000 1.289 240 I HN -0.046 nan 8.210 nan 0.000 0.438 241 R N 6.020 126.407 120.500 -0.188 0.000 2.248 241 R HA 0.238 4.575 4.340 -0.006 0.000 0.337 241 R C -1.670 174.501 176.300 -0.214 0.000 1.106 241 R CA -0.209 55.815 56.100 -0.126 0.000 0.959 241 R CB -0.304 29.952 30.300 -0.072 0.000 1.075 241 R HN 0.314 nan 8.270 nan 0.000 0.480 242 Y N 3.071 123.342 120.300 -0.048 0.000 2.436 242 Y HA 0.147 4.694 4.550 -0.005 0.000 0.343 242 Y C 0.577 176.434 175.900 -0.073 0.000 1.008 242 Y CA 0.128 58.201 58.100 -0.045 0.000 1.241 242 Y CB 1.365 39.815 38.460 -0.017 0.000 1.153 242 Y HN 0.455 nan 8.280 nan 0.000 0.521 243 Q N 2.696 122.531 119.800 0.057 0.000 2.715 243 Q HA 0.211 4.547 4.340 -0.006 0.000 0.399 243 Q C -0.352 175.667 176.000 0.032 0.000 1.017 243 Q CA -0.305 55.509 55.803 0.018 0.000 1.077 243 Q CB 1.001 29.737 28.738 -0.004 0.000 1.350 243 Q HN 0.617 nan 8.270 nan 0.000 0.421 244 T N -0.951 113.635 114.554 0.054 0.000 2.956 244 T HA 0.312 4.658 4.350 -0.006 0.000 0.312 244 T C -2.148 172.568 174.700 0.027 0.000 1.151 244 T CA -1.778 60.338 62.100 0.026 0.000 1.024 244 T CB 1.444 70.321 68.868 0.014 0.000 1.140 244 T HN -0.036 nan 8.240 nan 0.000 0.473 245 P HA 0.048 nan 4.420 nan 0.000 0.225 245 P C 1.341 178.677 177.300 0.061 0.000 1.148 245 P CA 0.781 63.901 63.100 0.033 0.000 0.779 245 P CB -0.087 31.631 31.700 0.029 0.000 0.780 246 A N -0.084 122.767 122.820 0.053 0.000 1.978 246 A HA -0.018 4.298 4.320 -0.006 0.000 0.220 246 A C 1.249 178.880 177.584 0.078 0.000 1.170 246 A CA 1.183 53.305 52.037 0.141 0.000 0.636 246 A CB -0.725 18.307 19.000 0.054 0.000 0.810 246 A HN 0.159 nan 8.150 nan 0.000 0.448 247 V N 0.299 120.207 119.914 -0.011 0.000 2.487 247 V HA 0.323 4.439 4.120 -0.006 0.000 0.298 247 V C -0.824 175.222 176.094 -0.079 0.000 1.028 247 V CA -0.784 61.433 62.300 -0.138 0.000 0.860 247 V CB 1.652 33.207 31.823 -0.447 0.000 0.991 247 V HN 0.382 nan 8.190 nan 0.000 0.427 248 K N 3.463 123.822 120.400 -0.068 0.000 2.404 248 K HA 0.646 4.962 4.320 -0.006 0.000 0.257 248 K C -0.303 176.291 176.600 -0.008 0.000 1.026 248 K CA -0.225 56.058 56.287 -0.007 0.000 0.951 248 K CB 1.570 34.077 32.500 0.012 0.000 1.203 248 K HN 0.783 nan 8.250 nan 0.000 0.446 249 S N 1.106 116.834 115.700 0.047 0.000 2.599 249 S HA 0.384 4.850 4.470 -0.006 0.000 0.287 249 S C -0.863 173.839 174.600 0.170 0.000 1.105 249 S CA -1.092 57.162 58.200 0.089 0.000 0.899 249 S CB 1.503 64.767 63.200 0.107 0.000 1.100 249 S HN 0.344 nan 8.310 nan 0.000 0.482 250 D N 2.066 122.547 120.400 0.135 0.000 2.351 250 D HA 0.274 4.910 4.640 -0.006 0.000 0.251 250 D C -0.216 176.192 176.300 0.180 0.000 1.137 250 D CA 0.513 54.584 54.000 0.118 0.000 0.879 250 D CB 0.556 41.388 40.800 0.052 0.000 1.181 250 D HN 0.829 nan 8.370 nan 0.000 0.448 251 H N -2.405 116.703 119.070 0.064 0.000 2.529 251 H HA 0.367 4.919 4.556 -0.006 0.000 0.348 251 H C 0.890 176.243 175.328 0.041 0.000 1.079 251 H CA -0.836 55.247 56.048 0.059 0.000 1.198 251 H CB 1.223 31.024 29.762 0.065 0.000 1.521 251 H HN 0.141 nan 8.280 nan 0.000 0.514 252 T N 0.018 114.593 114.554 0.034 0.000 2.951 252 T HA 0.135 4.481 4.350 -0.006 0.000 0.268 252 T C 1.809 176.516 174.700 0.012 0.000 1.073 252 T CA 0.493 62.586 62.100 -0.012 0.000 1.134 252 T CB -0.359 68.519 68.868 0.017 0.000 0.884 252 T HN 1.278 nan 8.240 nan 0.000 0.479 253 G N 1.648 110.522 108.800 0.124 0.000 2.175 253 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.244 253 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.244 253 G C 0.849 175.801 174.900 0.087 0.000 0.982 253 G CA 0.138 45.330 45.100 0.153 0.000 0.641 253 G HN 0.566 nan 8.290 nan 0.000 0.527 254 R N 0.201 120.740 120.500 0.065 0.000 2.509 254 R HA 0.299 4.635 4.340 -0.006 0.000 0.300 254 R C 0.060 176.382 176.300 0.037 0.000 0.985 254 R CA -0.276 55.848 56.100 0.041 0.000 1.092 254 R CB 0.417 30.733 30.300 0.026 0.000 1.237 254 R HN 0.412 nan 8.270 nan 0.000 0.546 255 E N 1.125 121.355 120.200 0.050 0.000 2.442 255 E HA -0.054 4.292 4.350 -0.006 0.000 0.262 255 E C 0.971 177.589 176.600 0.029 0.000 1.004 255 E CA 0.267 56.687 56.400 0.035 0.000 0.928 255 E CB 0.520 30.239 29.700 0.032 0.000 0.937 255 E HN 0.307 nan 8.360 nan 0.000 0.446 256 I N -1.160 119.423 120.570 0.022 0.000 4.018 256 I HA 0.210 4.376 4.170 -0.006 0.000 0.337 256 I C -0.353 175.794 176.117 0.051 0.000 1.327 256 I CA -0.318 61.002 61.300 0.034 0.000 1.100 256 I CB 0.573 38.586 38.000 0.022 0.000 1.025 256 I HN 0.021 nan 8.210 nan 0.000 0.396 257 V N 2.544 122.466 119.914 0.013 0.000 2.384 257 V HA 0.453 4.570 4.120 -0.006 0.000 0.287 257 V C -0.881 175.173 176.094 -0.067 0.000 1.020 257 V CA -0.468 61.817 62.300 -0.026 0.000 0.850 257 V CB 1.399 33.181 31.823 -0.069 0.000 0.987 257 V HN 0.132 nan 8.190 nan 0.000 0.436 258 D N 3.755 124.113 120.400 -0.069 0.000 2.252 258 D HA 0.676 5.312 4.640 -0.006 0.000 0.245 258 D C -0.766 175.402 176.300 -0.220 0.000 1.009 258 D CA -0.274 53.658 54.000 -0.113 0.000 0.870 258 D CB 3.020 43.826 40.800 0.009 0.000 1.251 258 D HN 0.417 nan 8.370 nan 0.000 0.460 259 L N 2.570 123.656 121.223 -0.228 0.000 2.438 259 L HA 0.550 4.887 4.340 -0.006 0.000 0.270 259 L C -1.004 175.813 176.870 -0.088 0.000 0.972 259 L CA -0.357 54.364 54.840 -0.198 0.000 0.831 259 L CB 1.109 43.001 42.059 -0.278 0.000 1.273 259 L HN 0.484 nan 8.230 nan 0.000 0.405 260 M N 2.945 122.500 119.600 -0.076 0.000 2.813 260 M HA 0.521 4.998 4.480 -0.006 0.000 0.270 260 M C -1.474 174.821 176.300 -0.009 0.000 1.267 260 M CA -0.723 54.563 55.300 -0.023 0.000 0.822 260 M CB 1.756 34.354 32.600 -0.003 0.000 1.671 260 M HN 0.431 nan 8.290 nan 0.000 0.468 261 C N 1.274 120.576 119.300 0.004 0.000 2.595 261 C HA 0.281 4.738 4.460 -0.006 0.000 0.384 261 C C 1.831 176.900 174.990 0.132 0.000 1.289 261 C CA -0.033 58.992 59.018 0.011 0.000 2.372 261 C CB -0.278 27.429 27.740 -0.055 0.000 2.593 261 C HN 0.938 nan 8.230 nan 0.000 0.639 262 H N 1.124 120.189 119.070 -0.009 0.000 2.289 262 H HA -0.211 4.341 4.556 -0.006 0.000 0.296 262 H C 2.149 177.514 175.328 0.061 0.000 1.091 262 H CA 1.530 57.602 56.048 0.040 0.000 1.274 262 H CB -0.049 29.754 29.762 0.069 0.000 1.364 262 H HN 0.812 nan 8.280 nan 0.000 0.490 263 A N 0.579 123.500 122.820 0.168 0.000 2.019 263 A HA -0.163 4.153 4.320 -0.006 0.000 0.219 263 A C 2.408 180.010 177.584 0.031 0.000 1.164 263 A CA 1.882 53.953 52.037 0.057 0.000 0.644 263 A CB -0.734 18.275 19.000 0.014 0.000 0.805 263 A HN 0.390 nan 8.150 nan 0.000 0.449 264 T N -0.820 113.769 114.554 0.057 0.000 2.777 264 T HA -0.098 4.248 4.350 -0.006 0.000 0.266 264 T C 1.603 176.354 174.700 0.085 0.000 1.040 264 T CA 1.397 63.524 62.100 0.046 0.000 1.141 264 T CB -0.360 68.534 68.868 0.044 0.000 0.868 264 T HN 0.475 nan 8.240 nan 0.000 0.444 265 F N 2.423 122.343 119.950 -0.050 0.000 2.075 265 F HA -0.136 4.387 4.527 -0.006 0.000 0.297 265 F C 2.447 178.181 175.800 -0.110 0.000 1.113 265 F CA 1.339 59.292 58.000 -0.079 0.000 1.218 265 F CB -1.100 37.841 39.000 -0.099 0.000 0.984 265 F HN 0.059 nan 8.300 nan 0.000 0.472 266 T N -0.475 113.961 114.554 -0.197 0.000 2.788 266 T HA -0.173 4.173 4.350 -0.006 0.000 0.268 266 T C 1.876 176.428 174.700 -0.247 0.000 1.044 266 T CA 2.004 63.920 62.100 -0.306 0.000 1.139 266 T CB -0.649 68.128 68.868 -0.152 0.000 0.867 266 T HN 0.311 nan 8.240 nan 0.000 0.454 267 T N 1.375 115.836 114.554 -0.155 0.000 2.746 267 T HA -0.078 4.268 4.350 -0.006 0.000 0.267 267 T C 2.113 176.730 174.700 -0.138 0.000 1.039 267 T CA 1.127 63.147 62.100 -0.134 0.000 1.142 267 T CB -0.173 68.639 68.868 -0.094 0.000 0.866 267 T HN 0.209 nan 8.240 nan 0.000 0.444 268 R N 0.490 120.908 120.500 -0.136 0.000 2.096 268 R HA 0.093 4.429 4.340 -0.006 0.000 0.235 268 R C 2.288 178.474 176.300 -0.191 0.000 1.127 268 R CA 0.941 56.972 56.100 -0.115 0.000 0.968 268 R CB -0.519 29.759 30.300 -0.037 0.000 0.861 268 R HN 0.372 nan 8.270 nan 0.000 0.440 269 L N -0.206 120.799 121.223 -0.363 0.000 2.093 269 L HA -0.167 4.169 4.340 -0.006 0.000 0.208 269 L C 1.986 178.735 176.870 -0.200 0.000 1.085 269 L CA 1.116 55.712 54.840 -0.405 0.000 0.755 269 L CB -0.305 41.335 42.059 -0.699 0.000 0.904 269 L HN 0.228 nan 8.230 nan 0.000 0.435 270 L N -1.170 119.956 121.223 -0.161 0.000 2.313 270 L HA -0.049 4.287 4.340 -0.006 0.000 0.214 270 L C 1.124 177.976 176.870 -0.031 0.000 1.119 270 L CA 0.452 55.252 54.840 -0.066 0.000 0.809 270 L CB -0.147 41.869 42.059 -0.071 0.000 0.933 270 L HN 0.077 nan 8.230 nan 0.000 0.449 271 S N -0.463 115.202 115.700 -0.058 0.000 3.208 271 S HA 0.132 4.599 4.470 -0.006 0.000 0.195 271 S C 0.690 175.275 174.600 -0.023 0.000 1.394 271 S CA -0.316 57.862 58.200 -0.037 0.000 1.127 271 S CB 0.281 63.451 63.200 -0.051 0.000 1.282 271 S HN 0.074 nan 8.310 nan 0.000 0.513 272 S N 3.983 119.682 115.700 -0.001 0.000 3.442 272 S HA 0.009 4.476 4.470 -0.006 0.000 0.237 272 S C 1.297 175.901 174.600 0.007 0.000 0.992 272 S CA -0.078 58.127 58.200 0.009 0.000 1.381 272 S CB -0.885 62.347 63.200 0.053 0.000 1.566 272 S HN 0.798 nan 8.310 nan 0.000 0.559 273 T N 0.382 114.934 114.554 -0.003 0.000 2.833 273 T HA 0.370 4.716 4.350 -0.006 0.000 0.292 273 T C 0.384 175.088 174.700 0.005 0.000 1.031 273 T CA -0.992 61.109 62.100 0.002 0.000 0.937 273 T CB 0.412 69.280 68.868 0.000 0.000 1.256 273 T HN 0.102 nan 8.240 nan 0.000 0.551 274 R N 2.105 122.608 120.500 0.005 0.000 2.387 274 R HA 0.239 4.575 4.340 -0.006 0.000 0.321 274 R C -0.023 176.278 176.300 0.002 0.000 1.174 274 R CA -0.256 55.846 56.100 0.003 0.000 1.002 274 R CB -0.790 29.508 30.300 -0.004 0.000 1.028 274 R HN 0.641 nan 8.270 nan 0.000 0.482 275 V N 2.631 122.553 119.914 0.013 0.000 2.614 275 V HA 0.376 4.492 4.120 -0.006 0.000 0.291 275 V C -2.006 174.055 176.094 -0.056 0.000 1.049 275 V CA -2.013 60.309 62.300 0.037 0.000 1.038 275 V CB 0.677 32.565 31.823 0.108 0.000 0.980 275 V HN 0.450 nan 8.190 nan 0.000 0.481 276 P HA 0.120 nan 4.420 nan 0.000 0.269 276 P C -0.307 176.703 177.300 -0.483 0.000 1.215 276 P CA -0.141 62.701 63.100 -0.430 0.000 0.780 276 P CB 0.243 31.526 31.700 -0.697 0.000 0.898 277 N N 2.171 120.712 118.700 -0.266 0.000 2.508 277 N HA 0.047 4.784 4.740 -0.006 0.000 0.253 277 N C -0.758 174.682 175.510 -0.118 0.000 1.145 277 N CA 0.023 53.006 53.050 -0.112 0.000 0.973 277 N CB -0.329 38.138 38.487 -0.034 0.000 1.305 277 N HN 0.349 nan 8.380 nan 0.000 0.506 278 Y N 1.386 121.741 120.300 0.092 0.000 2.377 278 Y HA 0.052 4.599 4.550 -0.006 0.000 0.330 278 Y C 1.736 177.663 175.900 0.045 0.000 1.108 278 Y CA -0.105 58.027 58.100 0.054 0.000 1.308 278 Y CB 0.590 39.071 38.460 0.035 0.000 1.216 278 Y HN 0.447 nan 8.280 nan 0.000 0.518 279 N N 1.809 120.618 118.700 0.181 0.000 2.376 279 N HA 0.023 4.760 4.740 -0.006 0.000 0.177 279 N C -0.765 174.812 175.510 0.112 0.000 1.024 279 N CA 0.272 53.390 53.050 0.114 0.000 0.893 279 N CB 0.365 38.901 38.487 0.082 0.000 0.980 279 N HN 0.332 nan 8.380 nan 0.000 0.439 280 L N 0.974 122.271 121.223 0.123 0.000 2.438 280 L HA 0.518 4.855 4.340 -0.006 0.000 0.270 280 L C -1.827 175.050 176.870 0.012 0.000 0.972 280 L CA -0.508 54.380 54.840 0.081 0.000 0.831 280 L CB 1.766 43.904 42.059 0.133 0.000 1.273 280 L HN -0.100 nan 8.230 nan 0.000 0.405 281 I N 5.606 126.156 120.570 -0.033 0.000 2.447 281 I HA 0.474 4.641 4.170 -0.006 0.000 0.287 281 I C -0.927 175.142 176.117 -0.080 0.000 1.023 281 I CA -0.926 60.302 61.300 -0.119 0.000 1.083 281 I CB 2.044 39.974 38.000 -0.117 0.000 1.245 281 I HN 0.225 nan 8.210 nan 0.000 0.434 282 V N 6.843 126.688 119.914 -0.115 0.000 2.328 282 V HA 0.371 4.487 4.120 -0.006 0.000 0.278 282 V C 0.009 176.047 176.094 -0.094 0.000 1.021 282 V CA -0.452 61.809 62.300 -0.066 0.000 0.838 282 V CB 1.491 33.277 31.823 -0.062 0.000 0.999 282 V HN 0.734 nan 8.190 nan 0.000 0.447 283 M N 4.309 123.875 119.600 -0.057 0.000 2.061 283 M HA 0.463 4.939 4.480 -0.006 0.000 0.346 283 M C -0.638 175.616 176.300 -0.077 0.000 1.112 283 M CA -0.457 54.744 55.300 -0.165 0.000 1.021 283 M CB 0.909 33.243 32.600 -0.444 0.000 1.530 283 M HN 0.648 nan 8.290 nan 0.000 0.437 284 D N 4.054 124.452 120.400 -0.003 0.000 2.302 284 D HA 0.100 4.736 4.640 -0.006 0.000 0.248 284 D C -0.316 176.004 176.300 0.033 0.000 1.094 284 D CA 0.932 54.937 54.000 0.008 0.000 0.897 284 D CB 0.788 41.579 40.800 -0.015 0.000 1.200 284 D HN 0.671 nan 8.370 nan 0.000 0.429 285 E N 1.327 121.539 120.200 0.020 0.000 2.271 285 E HA -0.200 4.147 4.350 -0.006 0.000 0.223 285 E C -0.143 176.454 176.600 -0.004 0.000 1.223 285 E CA 0.736 57.150 56.400 0.024 0.000 0.704 285 E CB -2.005 27.587 29.700 -0.181 0.000 1.194 285 E HN 0.484 nan 8.360 nan 0.000 0.375 286 A N 1.077 123.891 122.820 -0.010 0.000 2.236 286 A HA -0.084 4.233 4.320 -0.006 0.000 0.214 286 A C 1.460 179.016 177.584 -0.046 0.000 1.287 286 A CA 1.035 52.938 52.037 -0.224 0.000 0.909 286 A CB -0.631 18.077 19.000 -0.487 0.000 0.839 286 A HN 0.580 nan 8.150 nan 0.000 0.486 287 H N -3.740 115.350 119.070 0.034 0.000 2.874 287 H HA 0.161 4.713 4.556 -0.006 0.000 0.264 287 H C 0.396 175.784 175.328 0.100 0.000 1.007 287 H CA -0.718 55.379 56.048 0.082 0.000 1.207 287 H CB -0.673 29.131 29.762 0.071 0.000 1.487 287 H HN 0.380 nan 8.280 nan 0.000 0.505 288 F N 4.698 124.218 119.950 -0.716 0.000 2.548 288 F HA -0.123 4.401 4.527 -0.005 0.000 0.403 288 F C 1.300 176.879 175.800 -0.369 0.000 1.004 288 F CA 0.746 58.421 58.000 -0.542 0.000 1.177 288 F CB 0.935 39.691 39.000 -0.407 0.000 0.974 288 F HN 0.226 nan 8.300 nan 0.000 0.541 289 T N 0.753 114.940 114.554 -0.612 0.000 3.129 289 T HA -0.058 4.289 4.350 -0.006 0.000 0.251 289 T C 0.594 174.565 174.700 -1.214 0.000 1.117 289 T CA -0.252 61.251 62.100 -0.994 0.000 1.034 289 T CB -0.303 67.813 68.868 -1.254 0.000 0.968 289 T HN 0.619 nan 8.240 nan 0.000 0.526 290 D N 3.437 123.034 120.400 -1.338 0.000 2.583 290 D HA -0.018 4.618 4.640 -0.006 0.000 0.232 290 D C -1.081 174.835 176.300 -0.640 0.000 1.128 290 D CA -1.260 52.118 54.000 -1.036 0.000 0.859 290 D CB 1.481 41.446 40.800 -1.391 0.000 1.169 290 D HN 0.089 nan 8.370 nan 0.000 0.481 291 P HA -0.132 nan 4.420 nan 0.000 0.218 291 P C 1.519 178.716 177.300 -0.172 0.000 1.148 291 P CA 0.741 63.696 63.100 -0.241 0.000 0.822 291 P CB 0.035 31.653 31.700 -0.137 0.000 0.784 292 C N -0.690 118.506 119.300 -0.173 0.000 2.435 292 C HA -0.020 4.437 4.460 -0.006 0.000 0.279 292 C C 3.232 178.181 174.990 -0.069 0.000 1.321 292 C CA 1.464 60.420 59.018 -0.103 0.000 1.752 292 C CB -1.859 25.834 27.740 -0.078 0.000 1.959 292 C HN 0.310 nan 8.230 nan 0.000 0.500 293 S N 0.404 116.041 115.700 -0.105 0.000 2.371 293 S HA -0.102 4.365 4.470 -0.006 0.000 0.224 293 S C 1.869 176.417 174.600 -0.087 0.000 1.029 293 S CA 1.594 59.780 58.200 -0.024 0.000 0.978 293 S CB -0.136 63.105 63.200 0.068 0.000 0.833 293 S HN 0.400 nan 8.310 nan 0.000 0.466 294 V N 2.301 122.143 119.914 -0.120 0.000 2.343 294 V HA -0.144 3.973 4.120 -0.006 0.000 0.247 294 V C 2.853 178.978 176.094 0.053 0.000 1.051 294 V CA 1.799 64.094 62.300 -0.010 0.000 1.036 294 V CB -1.408 30.416 31.823 0.001 0.000 0.654 294 V HN 0.590 nan 8.190 nan 0.000 0.451 295 A N 0.174 123.004 122.820 0.017 0.000 1.877 295 A HA -0.134 4.183 4.320 -0.006 0.000 0.216 295 A C 2.464 180.086 177.584 0.064 0.000 1.186 295 A CA 2.210 54.270 52.037 0.038 0.000 0.620 295 A CB -0.929 18.068 19.000 -0.006 0.000 0.822 295 A HN 0.585 nan 8.150 nan 0.000 0.443 296 A N -0.289 122.552 122.820 0.036 0.000 1.908 296 A HA -0.214 4.102 4.320 -0.006 0.000 0.218 296 A C 2.240 179.921 177.584 0.162 0.000 1.181 296 A CA 1.663 53.767 52.037 0.112 0.000 0.627 296 A CB -0.520 18.546 19.000 0.110 0.000 0.818 296 A HN 0.550 nan 8.150 nan 0.000 0.445 297 R N -0.968 119.558 120.500 0.043 0.000 2.152 297 R HA -0.099 4.237 4.340 -0.006 0.000 0.232 297 R C 2.352 178.800 176.300 0.247 0.000 1.117 297 R CA 0.924 57.066 56.100 0.069 0.000 0.981 297 R CB -0.534 29.723 30.300 -0.071 0.000 0.870 297 R HN 0.563 nan 8.270 nan 0.000 0.451 298 G N 0.266 109.202 108.800 0.227 0.000 2.453 298 G HA2 -0.336 3.621 3.960 -0.006 0.000 0.215 298 G HA3 -0.336 3.621 3.960 -0.006 0.000 0.215 298 G C 1.251 176.276 174.900 0.208 0.000 1.201 298 G CA 0.654 45.886 45.100 0.219 0.000 0.784 298 G HN 0.355 nan 8.290 nan 0.000 0.545 299 Y N 1.280 121.637 120.300 0.095 0.000 2.128 299 Y HA -0.141 4.406 4.550 -0.006 0.000 0.284 299 Y C 2.632 178.619 175.900 0.145 0.000 1.154 299 Y CA 1.728 59.884 58.100 0.094 0.000 1.149 299 Y CB -0.181 38.312 38.460 0.056 0.000 0.976 299 Y HN 0.190 nan 8.280 nan 0.000 0.505 300 I N -0.047 120.731 120.570 0.346 0.000 2.179 300 I HA -0.347 3.820 4.170 -0.006 0.000 0.242 300 I C 2.640 178.794 176.117 0.062 0.000 1.088 300 I CA 1.786 63.230 61.300 0.240 0.000 1.357 300 I CB -0.676 37.522 38.000 0.329 0.000 1.051 300 I HN 0.348 nan 8.210 nan 0.000 0.409 301 S N -0.612 115.145 115.700 0.095 0.000 2.423 301 S HA -0.137 4.329 4.470 -0.006 0.000 0.231 301 S C 1.905 176.508 174.600 0.004 0.000 1.014 301 S CA 1.544 59.759 58.200 0.025 0.000 0.965 301 S CB -0.833 62.467 63.200 0.167 0.000 0.785 301 S HN 0.381 nan 8.310 nan 0.000 0.495 302 T N 2.187 116.731 114.554 -0.017 0.000 2.812 302 T HA 0.077 4.423 4.350 -0.006 0.000 0.264 302 T C 2.006 176.635 174.700 -0.119 0.000 1.042 302 T CA 0.815 62.877 62.100 -0.064 0.000 1.140 302 T CB -0.162 68.658 68.868 -0.080 0.000 0.870 302 T HN 0.266 nan 8.240 nan 0.000 0.445 303 R N 0.954 121.335 120.500 -0.198 0.000 2.091 303 R HA -0.006 4.330 4.340 -0.006 0.000 0.238 303 R C 2.475 178.728 176.300 -0.079 0.000 1.136 303 R CA 0.757 56.757 56.100 -0.167 0.000 0.959 303 R CB -1.397 28.799 30.300 -0.174 0.000 0.856 303 R HN 0.320 nan 8.270 nan 0.000 0.437 304 V N 0.994 120.866 119.914 -0.071 0.000 2.270 304 V HA -0.207 3.909 4.120 -0.006 0.000 0.245 304 V C 2.244 178.309 176.094 -0.048 0.000 1.043 304 V CA 1.785 64.047 62.300 -0.063 0.000 1.014 304 V CB -0.448 31.314 31.823 -0.102 0.000 0.645 304 V HN 0.330 nan 8.190 nan 0.000 0.447 305 E N -0.616 119.559 120.200 -0.042 0.000 2.160 305 E HA -0.210 4.137 4.350 -0.006 0.000 0.195 305 E C 2.154 178.739 176.600 -0.025 0.000 0.991 305 E CA 1.257 57.641 56.400 -0.027 0.000 0.810 305 E CB -0.146 29.545 29.700 -0.015 0.000 0.742 305 E HN 0.523 nan 8.360 nan 0.000 0.466 306 M N -1.337 118.243 119.600 -0.033 0.000 2.557 306 M HA 0.015 4.491 4.480 -0.006 0.000 0.259 306 M C 1.213 177.502 176.300 -0.019 0.000 1.086 306 M CA 0.950 56.234 55.300 -0.026 0.000 1.096 306 M CB 0.550 33.128 32.600 -0.036 0.000 1.424 306 M HN 0.314 nan 8.290 nan 0.000 0.488 307 G N 0.128 108.916 108.800 -0.021 0.000 2.141 307 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.242 307 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.242 307 G C 0.524 175.420 174.900 -0.006 0.000 0.982 307 G CA 0.172 45.264 45.100 -0.013 0.000 0.662 307 G HN 0.455 nan 8.290 nan 0.000 0.527 308 E N -0.410 119.785 120.200 -0.009 0.000 2.447 308 E HA 0.484 4.830 4.350 -0.006 0.000 0.195 308 E C 1.124 177.736 176.600 0.020 0.000 1.028 308 E CA 1.049 57.452 56.400 0.004 0.000 0.876 308 E CB 0.792 30.493 29.700 0.000 0.000 0.885 308 E HN 1.204 nan 8.360 nan 0.000 0.500 309 A N 0.364 123.191 122.820 0.011 0.000 2.606 309 A HA 0.726 5.043 4.320 -0.006 0.000 0.293 309 A C -1.300 176.284 177.584 -0.000 0.000 1.082 309 A CA -0.239 51.814 52.037 0.026 0.000 0.685 309 A CB 1.462 20.490 19.000 0.047 0.000 1.284 309 A HN 0.039 nan 8.150 nan 0.000 0.408 310 A N -0.010 122.816 122.820 0.009 0.000 2.312 310 A HA 0.932 5.248 4.320 -0.006 0.000 0.328 310 A C 0.083 177.631 177.584 -0.060 0.000 1.158 310 A CA 0.080 52.099 52.037 -0.031 0.000 0.821 310 A CB 0.996 19.994 19.000 -0.003 0.000 1.170 310 A HN 2.529 nan 8.150 nan 0.000 0.490 311 A N 1.201 123.940 122.820 -0.134 0.000 2.475 311 A HA 0.755 5.071 4.320 -0.006 0.000 0.301 311 A C -1.063 176.397 177.584 -0.207 0.000 1.059 311 A CA -0.386 51.556 52.037 -0.158 0.000 0.710 311 A CB 0.953 19.827 19.000 -0.210 0.000 1.288 311 A HN 0.734 nan 8.150 nan 0.000 0.408 312 I N 1.860 122.373 120.570 -0.094 0.000 2.418 312 I HA 0.387 4.553 4.170 -0.006 0.000 0.287 312 I C -1.375 174.856 176.117 0.190 0.000 1.008 312 I CA -0.240 61.030 61.300 -0.050 0.000 1.104 312 I CB 1.506 39.458 38.000 -0.079 0.000 1.264 312 I HN 0.451 nan 8.210 nan 0.000 0.438 313 F N 6.676 126.546 119.950 -0.132 0.000 2.361 313 F HA 0.505 5.029 4.527 -0.006 0.000 0.364 313 F C 0.126 175.889 175.800 -0.062 0.000 1.120 313 F CA -1.100 56.824 58.000 -0.128 0.000 1.102 313 F CB 1.078 39.963 39.000 -0.190 0.000 1.183 313 F HN 0.232 nan 8.300 nan 0.000 0.476 314 M N 3.237 122.898 119.600 0.102 0.000 2.205 314 M HA 0.494 4.971 4.480 -0.006 0.000 0.344 314 M C -0.088 176.253 176.300 0.069 0.000 1.085 314 M CA -0.253 55.083 55.300 0.060 0.000 1.001 314 M CB 2.141 34.753 32.600 0.021 0.000 1.626 314 M HN 0.552 nan 8.290 nan 0.000 0.442 315 T N 0.901 115.498 114.554 0.072 0.000 3.289 315 T HA 0.468 4.814 4.350 -0.006 0.000 0.370 315 T C 0.133 174.839 174.700 0.010 0.000 1.546 315 T CA -0.151 61.999 62.100 0.082 0.000 1.144 315 T CB 1.267 70.257 68.868 0.204 0.000 1.379 315 T HN 0.720 nan 8.240 nan 0.000 0.478 316 A N 2.571 125.364 122.820 -0.045 0.000 2.119 316 A HA 0.268 4.584 4.320 -0.006 0.000 0.217 316 A C 1.259 178.782 177.584 -0.102 0.000 1.153 316 A CA 1.464 53.465 52.037 -0.061 0.000 0.692 316 A CB -0.341 18.622 19.000 -0.061 0.000 0.799 316 A HN 1.270 nan 8.150 nan 0.000 0.458 317 T N -1.331 113.103 114.554 -0.200 0.000 3.410 317 T HA 0.469 4.815 4.350 -0.006 0.000 0.328 317 T C -3.070 171.565 174.700 -0.109 0.000 1.567 317 T CA -1.949 60.023 62.100 -0.214 0.000 1.626 317 T CB 1.278 69.927 68.868 -0.365 0.000 0.939 317 T HN 0.082 nan 8.240 nan 0.000 0.656 318 P HA 0.285 nan 4.420 nan 0.000 0.272 318 P C -2.667 174.706 177.300 0.122 0.000 1.223 318 P CA -1.471 61.704 63.100 0.125 0.000 0.784 318 P CB -0.391 31.388 31.700 0.133 0.000 0.923 319 P HA -0.026 nan 4.420 nan 0.000 0.259 319 P C 1.053 178.393 177.300 0.067 0.000 1.163 319 P CA 1.821 65.008 63.100 0.145 0.000 0.760 319 P CB -0.450 31.344 31.700 0.158 0.000 0.762 320 G N 1.681 110.510 108.800 0.049 0.000 2.176 320 G HA2 -0.215 3.742 3.960 -0.006 0.000 0.232 320 G HA3 -0.215 3.742 3.960 -0.006 0.000 0.232 320 G C 0.277 175.182 174.900 0.009 0.000 0.986 320 G CA -0.208 44.901 45.100 0.015 0.000 0.643 320 G HN 0.555 nan 8.290 nan 0.000 0.522 321 S N 0.171 115.878 115.700 0.011 0.000 2.533 321 S HA 0.473 4.940 4.470 -0.006 0.000 0.282 321 S C 1.559 176.143 174.600 -0.027 0.000 1.304 321 S CA 0.552 58.742 58.200 -0.017 0.000 1.063 321 S CB 0.703 63.877 63.200 -0.043 0.000 0.881 321 S HN 0.990 nan 8.310 nan 0.000 0.493 322 I N -1.136 119.413 120.570 -0.035 0.000 4.439 322 I HA 0.402 4.568 4.170 -0.006 0.000 0.331 322 I C -0.023 176.054 176.117 -0.066 0.000 1.345 322 I CA -0.288 60.988 61.300 -0.040 0.000 1.193 322 I CB 0.399 38.387 38.000 -0.019 0.000 1.221 322 I HN 0.308 nan 8.210 nan 0.000 0.429 323 D N 3.597 123.950 120.400 -0.077 0.000 2.359 323 D HA 0.313 4.949 4.640 -0.006 0.000 0.230 323 D C -1.764 174.414 176.300 -0.203 0.000 1.118 323 D CA -2.233 51.712 54.000 -0.090 0.000 0.844 323 D CB 1.897 42.674 40.800 -0.038 0.000 1.059 323 D HN 0.029 nan 8.370 nan 0.000 0.493 324 P HA 0.108 nan 4.420 nan 0.000 0.236 324 P C -0.255 176.514 177.300 -0.885 0.000 1.177 324 P CA 0.362 63.030 63.100 -0.721 0.000 0.773 324 P CB 0.060 31.124 31.700 -1.059 0.000 0.878 325 F N 1.220 121.074 119.950 -0.160 0.000 2.471 325 F HA 0.369 4.893 4.527 -0.007 0.000 0.318 325 F C -1.884 173.846 175.800 -0.117 0.000 1.308 325 F CA -2.562 55.343 58.000 -0.158 0.000 1.162 325 F CB -0.045 38.882 39.000 -0.122 0.000 1.383 325 F HN -0.112 nan 8.300 nan 0.000 0.552 326 P HA 0.059 nan 4.420 nan 0.000 0.289 326 P C -0.396 176.884 177.300 -0.034 0.000 1.299 326 P CA -0.528 62.562 63.100 -0.018 0.000 0.766 326 P CB 0.832 32.511 31.700 -0.035 0.000 1.226 327 Q N 0.141 119.894 119.800 -0.078 0.000 2.395 327 Q HA 0.249 4.586 4.340 -0.006 0.000 0.271 327 Q C -0.405 175.436 176.000 -0.265 0.000 1.026 327 Q CA 0.092 55.763 55.803 -0.221 0.000 0.900 327 Q CB 0.239 28.751 28.738 -0.377 0.000 1.266 327 Q HN 0.570 nan 8.270 nan 0.000 0.430 328 S N 2.136 117.684 115.700 -0.255 0.000 2.667 328 S HA 0.390 4.856 4.470 -0.006 0.000 0.292 328 S C 0.110 174.644 174.600 -0.109 0.000 1.126 328 S CA -0.970 57.164 58.200 -0.111 0.000 0.881 328 S CB 1.164 64.356 63.200 -0.013 0.000 1.132 328 S HN 0.738 nan 8.310 nan 0.000 0.492 329 N N 0.715 119.445 118.700 0.049 0.000 2.309 329 N HA 0.120 4.857 4.740 -0.006 0.000 0.182 329 N C -0.056 175.472 175.510 0.031 0.000 1.018 329 N CA 0.762 53.855 53.050 0.072 0.000 0.876 329 N CB -0.176 38.376 38.487 0.108 0.000 0.972 329 N HN 0.534 nan 8.380 nan 0.000 0.434 330 S N -0.169 115.547 115.700 0.026 0.000 2.569 330 S HA 0.495 4.961 4.470 -0.006 0.000 0.280 330 S C -2.708 171.902 174.600 0.017 0.000 1.111 330 S CA -1.156 57.058 58.200 0.024 0.000 0.887 330 S CB 2.463 65.688 63.200 0.041 0.000 1.095 330 S HN -0.143 nan 8.310 nan 0.000 0.476 331 P HA 0.218 nan 4.420 nan 0.000 0.265 331 P C -1.057 176.263 177.300 0.034 0.000 1.193 331 P CA 0.213 63.321 63.100 0.014 0.000 0.765 331 P CB 0.186 31.892 31.700 0.011 0.000 0.823 332 I N 1.903 122.495 120.570 0.037 0.000 2.404 332 I HA 0.220 4.386 4.170 -0.006 0.000 0.293 332 I C 0.794 176.948 176.117 0.063 0.000 0.992 332 I CA -0.670 60.671 61.300 0.069 0.000 1.149 332 I CB 1.496 39.548 38.000 0.087 0.000 1.315 332 I HN 0.295 nan 8.210 nan 0.000 0.446 333 E N 6.256 126.502 120.200 0.075 0.000 2.052 333 E HA 0.086 4.432 4.350 -0.006 0.000 0.283 333 E C -1.041 175.619 176.600 0.100 0.000 1.071 333 E CA -0.587 55.846 56.400 0.056 0.000 0.851 333 E CB 0.503 30.226 29.700 0.039 0.000 1.066 333 E HN 0.407 nan 8.360 nan 0.000 0.396 334 D N 5.467 125.924 120.400 0.095 0.000 2.295 334 D HA 0.241 4.877 4.640 -0.006 0.000 0.248 334 D C -0.138 176.242 176.300 0.133 0.000 1.154 334 D CA 0.101 54.229 54.000 0.214 0.000 0.857 334 D CB 0.843 41.695 40.800 0.086 0.000 1.117 334 D HN 0.439 nan 8.370 nan 0.000 0.468 335 I N 1.599 122.220 120.570 0.085 0.000 2.447 335 I HA 0.145 4.311 4.170 -0.006 0.000 0.287 335 I C 0.212 175.987 176.117 -0.570 0.000 1.023 335 I CA -0.701 60.478 61.300 -0.202 0.000 1.083 335 I CB 2.233 40.075 38.000 -0.264 0.000 1.245 335 I HN 0.133 nan 8.210 nan 0.000 0.434 336 E N 7.614 127.383 120.200 -0.718 0.000 2.146 336 E HA 0.513 4.860 4.350 -0.006 0.000 0.282 336 E C -0.954 175.260 176.600 -0.644 0.000 0.989 336 E CA -0.517 55.255 56.400 -1.046 0.000 0.799 336 E CB 0.873 30.008 29.700 -0.941 0.000 1.088 336 E HN 0.528 nan 8.360 nan 0.000 0.397 337 R N 3.011 123.134 120.500 -0.628 0.000 2.799 337 R HA 0.254 4.590 4.340 -0.006 0.000 0.270 337 R C -0.859 175.275 176.300 -0.278 0.000 1.010 337 R CA -1.026 54.780 56.100 -0.489 0.000 0.916 337 R CB 1.187 31.010 30.300 -0.794 0.000 1.228 337 R HN 0.495 nan 8.270 nan 0.000 0.469 338 E N 1.698 121.836 120.200 -0.103 0.000 2.414 338 E HA 0.107 4.453 4.350 -0.006 0.000 0.263 338 E C -0.871 175.900 176.600 0.285 0.000 1.000 338 E CA 0.079 56.534 56.400 0.092 0.000 0.914 338 E CB 0.562 30.356 29.700 0.156 0.000 0.948 338 E HN 0.324 nan 8.360 nan 0.000 0.444 339 I N 6.401 127.081 120.570 0.185 0.000 2.436 339 I HA 0.302 4.469 4.170 -0.006 0.000 0.289 339 I C -2.137 173.972 176.117 -0.015 0.000 1.010 339 I CA -2.563 58.801 61.300 0.106 0.000 1.098 339 I CB 1.856 39.871 38.000 0.025 0.000 1.266 339 I HN 0.505 nan 8.210 nan 0.000 0.434 340 P HA 0.169 nan 4.420 nan 0.000 0.271 340 P C -0.188 177.147 177.300 0.057 0.000 1.216 340 P CA -0.102 62.810 63.100 -0.315 0.000 0.776 340 P CB 0.812 32.039 31.700 -0.789 0.000 0.881 341 E N 0.934 121.176 120.200 0.070 0.000 2.415 341 E HA 0.066 4.412 4.350 -0.006 0.000 0.197 341 E C 0.504 177.141 176.600 0.061 0.000 1.007 341 E CA 0.213 56.671 56.400 0.097 0.000 0.890 341 E CB 0.365 30.117 29.700 0.086 0.000 0.891 341 E HN 0.327 nan 8.360 nan 0.000 0.496 342 R N -0.125 120.420 120.500 0.075 0.000 2.922 342 R HA 0.424 4.761 4.340 -0.006 0.000 0.256 342 R C -0.112 176.280 176.300 0.153 0.000 1.138 342 R CA -0.783 55.357 56.100 0.067 0.000 0.995 342 R CB 0.715 31.048 30.300 0.055 0.000 1.226 342 R HN -0.121 nan 8.270 nan 0.000 0.481 343 S N 0.768 116.501 115.700 0.056 0.000 2.560 343 S HA 0.126 4.593 4.470 -0.006 0.000 0.276 343 S C -0.444 174.252 174.600 0.160 0.000 1.350 343 S CA 0.252 58.436 58.200 -0.026 0.000 1.024 343 S CB 0.063 63.165 63.200 -0.164 0.000 0.864 343 S HN 0.482 nan 8.310 nan 0.000 0.536 344 W N 1.311 122.568 121.300 -0.072 0.000 3.167 344 W HA 0.643 5.299 4.660 -0.007 0.000 0.324 344 W C -0.241 176.297 176.519 0.031 0.000 1.230 344 W CA -0.883 56.465 57.345 0.006 0.000 1.184 344 W CB 0.450 29.908 29.460 -0.003 0.000 1.414 344 W HN 0.353 nan 8.180 nan 0.000 0.551 345 N N 0.338 119.152 118.700 0.190 0.000 2.418 345 N HA 0.080 4.816 4.740 -0.006 0.000 0.199 345 N C 0.497 176.163 175.510 0.259 0.000 1.044 345 N CA 1.604 54.709 53.050 0.092 0.000 0.943 345 N CB -0.372 38.154 38.487 0.065 0.000 1.154 345 N HN 0.653 nan 8.380 nan 0.000 0.467 346 T N -3.621 111.106 114.554 0.288 0.000 2.937 346 T HA 0.595 4.942 4.350 -0.006 0.000 0.283 346 T C 1.039 175.903 174.700 0.273 0.000 1.012 346 T CA -0.022 62.224 62.100 0.243 0.000 0.997 346 T CB 2.078 71.023 68.868 0.128 0.000 1.136 346 T HN 0.459 nan 8.240 nan 0.000 0.551 347 G N -0.148 108.705 108.800 0.088 0.000 2.195 347 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.246 347 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.246 347 G C 0.058 174.664 174.900 -0.490 0.000 0.984 347 G CA 0.050 45.031 45.100 -0.199 0.000 0.633 347 G HN 0.726 nan 8.290 nan 0.000 0.525 348 F N 1.417 121.354 119.950 -0.021 0.000 2.688 348 F HA 0.365 4.888 4.527 -0.007 0.000 0.376 348 F C 0.933 176.541 175.800 -0.319 0.000 1.428 348 F CA -0.727 57.080 58.000 -0.321 0.000 1.156 348 F CB 0.822 39.318 39.000 -0.840 0.000 1.141 348 F HN -0.088 nan 8.300 nan 0.000 0.521 349 D N 0.929 121.356 120.400 0.046 0.000 2.178 349 D HA -0.185 4.452 4.640 -0.006 0.000 0.202 349 D C 2.264 178.621 176.300 0.094 0.000 0.974 349 D CA 1.158 55.215 54.000 0.095 0.000 0.841 349 D CB -0.180 40.693 40.800 0.122 0.000 0.953 349 D HN 0.581 nan 8.370 nan 0.000 0.478 350 W N 1.403 122.763 121.300 0.100 0.000 2.331 350 W HA -0.146 4.511 4.660 -0.006 0.000 0.291 350 W C 1.647 178.248 176.519 0.137 0.000 1.214 350 W CA 0.328 57.725 57.345 0.087 0.000 1.228 350 W CB -1.185 28.283 29.460 0.014 0.000 1.135 350 W HN -0.027 nan 8.180 nan 0.000 0.537 351 I N 2.046 122.277 120.570 -0.565 0.000 2.202 351 I HA -0.270 3.896 4.170 -0.006 0.000 0.242 351 I C 2.670 178.900 176.117 0.188 0.000 1.091 351 I CA 2.680 63.733 61.300 -0.412 0.000 1.368 351 I CB -0.718 36.874 38.000 -0.680 0.000 1.058 351 I HN -0.011 nan 8.210 nan 0.000 0.410 352 T N -3.393 111.274 114.554 0.188 0.000 3.057 352 T HA 0.040 4.387 4.350 -0.006 0.000 0.254 352 T C 1.307 176.145 174.700 0.230 0.000 1.094 352 T CA 0.225 62.487 62.100 0.270 0.000 1.088 352 T CB -0.160 68.837 68.868 0.215 0.000 0.934 352 T HN 0.122 nan 8.240 nan 0.000 0.497 353 D N 0.636 121.161 120.400 0.208 0.000 2.224 353 D HA 0.023 4.659 4.640 -0.006 0.000 0.205 353 D C 0.402 176.820 176.300 0.196 0.000 0.965 353 D CA 0.418 54.526 54.000 0.180 0.000 0.852 353 D CB -0.464 40.440 40.800 0.172 0.000 0.947 353 D HN 0.495 nan 8.370 nan 0.000 0.494 354 Y N 2.190 122.570 120.300 0.132 0.000 2.620 354 Y HA -0.086 4.463 4.550 -0.002 0.000 0.330 354 Y C 1.345 177.283 175.900 0.063 0.000 1.186 354 Y CA 0.405 58.566 58.100 0.102 0.000 1.467 354 Y CB 0.676 39.207 38.460 0.118 0.000 1.262 354 Y HN -0.193 nan 8.280 nan 0.000 0.550 355 Q N 4.243 123.691 119.800 -0.588 0.000 2.402 355 Q HA 0.162 4.498 4.340 -0.006 0.000 0.206 355 Q C 0.960 176.654 176.000 -0.509 0.000 0.919 355 Q CA 0.708 56.264 55.803 -0.412 0.000 0.923 355 Q CB 0.359 28.933 28.738 -0.274 0.000 1.048 355 Q HN 0.953 nan 8.270 nan 0.000 0.515 356 G N 0.800 109.005 108.800 -0.991 0.000 2.531 356 G HA2 0.306 4.262 3.960 -0.006 0.000 0.253 356 G HA3 0.306 4.262 3.960 -0.006 0.000 0.253 356 G C -0.567 174.231 174.900 -0.170 0.000 1.439 356 G CA -0.463 44.343 45.100 -0.491 0.000 1.056 356 G HN -0.000 nan 8.290 nan 0.000 0.555 357 K N -0.106 120.257 120.400 -0.062 0.000 2.159 357 K HA 0.539 4.856 4.320 -0.006 0.000 0.266 357 K C -0.857 175.776 176.600 0.056 0.000 0.975 357 K CA -0.182 56.014 56.287 -0.151 0.000 0.865 357 K CB 1.824 33.995 32.500 -0.549 0.000 1.087 357 K HN 0.327 nan 8.250 nan 0.000 0.446 358 T N 1.336 115.862 114.554 -0.046 0.000 2.807 358 T HA 0.320 4.666 4.350 -0.006 0.000 0.279 358 T C -0.634 174.096 174.700 0.049 0.000 0.993 358 T CA -0.755 61.265 62.100 -0.133 0.000 0.970 358 T CB 1.392 69.862 68.868 -0.662 0.000 0.950 358 T HN 0.137 nan 8.240 nan 0.000 0.441 359 V N 3.800 123.751 119.914 0.062 0.000 2.347 359 V HA 0.363 4.479 4.120 -0.006 0.000 0.280 359 V C -0.842 175.293 176.094 0.068 0.000 1.021 359 V CA -0.929 61.330 62.300 -0.069 0.000 0.847 359 V CB 0.971 32.714 31.823 -0.134 0.000 0.990 359 V HN 0.798 nan 8.190 nan 0.000 0.444 360 W N 7.041 128.277 121.300 -0.106 0.000 2.361 360 W HA 0.566 5.221 4.660 -0.008 0.000 0.314 360 W C -1.144 175.313 176.519 -0.104 0.000 1.041 360 W CA -2.201 55.162 57.345 0.029 0.000 1.241 360 W CB 1.235 30.799 29.460 0.173 0.000 1.279 360 W HN 0.417 nan 8.180 nan 0.000 0.436 361 F N 5.704 125.981 119.950 0.545 0.000 2.438 361 F HA 0.294 4.819 4.527 -0.004 0.000 0.356 361 F C 0.807 176.852 175.800 0.409 0.000 1.099 361 F CA -0.210 58.016 58.000 0.376 0.000 1.185 361 F CB 0.817 39.980 39.000 0.272 0.000 1.115 361 F HN 0.097 nan 8.300 nan 0.000 0.526 362 V N 2.515 122.645 119.914 0.359 0.000 2.769 362 V HA 0.532 4.648 4.120 -0.006 0.000 0.312 362 V C -2.173 174.030 176.094 0.182 0.000 1.061 362 V CA -1.893 60.528 62.300 0.202 0.000 0.931 362 V CB 1.854 33.671 31.823 -0.011 0.000 1.010 362 V HN 0.523 nan 8.190 nan 0.000 0.433 363 P HA 0.082 nan 4.420 nan 0.000 0.231 363 P C 0.412 177.758 177.300 0.077 0.000 1.168 363 P CA 0.983 64.153 63.100 0.117 0.000 0.779 363 P CB 0.320 32.078 31.700 0.098 0.000 0.844 364 S N -2.090 113.641 115.700 0.052 0.000 2.579 364 S HA 0.419 4.885 4.470 -0.006 0.000 0.272 364 S C 0.767 175.371 174.600 0.007 0.000 1.141 364 S CA -0.791 57.426 58.200 0.028 0.000 0.843 364 S CB 0.575 63.785 63.200 0.016 0.000 1.122 364 S HN -0.186 nan 8.310 nan 0.000 0.468 365 I N 1.161 121.733 120.570 0.003 0.000 2.286 365 I HA -0.110 4.057 4.170 -0.006 0.000 0.248 365 I C 2.643 178.743 176.117 -0.029 0.000 1.115 365 I CA 1.356 62.649 61.300 -0.012 0.000 1.392 365 I CB -0.296 37.703 38.000 -0.002 0.000 1.065 365 I HN 0.808 nan 8.210 nan 0.000 0.418 366 K N 1.390 121.777 120.400 -0.021 0.000 2.026 366 K HA -0.191 4.125 4.320 -0.006 0.000 0.208 366 K C 2.251 178.823 176.600 -0.046 0.000 1.048 366 K CA 1.562 57.832 56.287 -0.028 0.000 0.929 366 K CB -0.152 32.339 32.500 -0.014 0.000 0.713 366 K HN 0.299 nan 8.250 nan 0.000 0.439 367 A N 0.615 123.410 122.820 -0.043 0.000 1.902 367 A HA -0.069 4.248 4.320 -0.006 0.000 0.217 367 A C 2.351 179.859 177.584 -0.128 0.000 1.181 367 A CA 1.880 53.878 52.037 -0.064 0.000 0.623 367 A CB -1.233 17.747 19.000 -0.033 0.000 0.818 367 A HN 0.557 nan 8.150 nan 0.000 0.443 368 G N 0.138 108.864 108.800 -0.124 0.000 2.421 368 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.216 368 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.216 368 G C 1.391 176.183 174.900 -0.180 0.000 1.171 368 G CA 1.140 46.133 45.100 -0.178 0.000 0.775 368 G HN 0.529 nan 8.290 nan 0.000 0.543 369 N N 0.966 119.591 118.700 -0.125 0.000 2.061 369 N HA -0.121 4.615 4.740 -0.006 0.000 0.193 369 N C 1.828 177.252 175.510 -0.145 0.000 1.030 369 N CA 1.579 54.559 53.050 -0.116 0.000 0.856 369 N CB -0.527 37.912 38.487 -0.080 0.000 1.023 369 N HN 0.356 nan 8.380 nan 0.000 0.424 370 D N 0.205 120.520 120.400 -0.142 0.000 2.117 370 D HA 0.011 4.647 4.640 -0.006 0.000 0.198 370 D C 2.000 178.168 176.300 -0.220 0.000 0.982 370 D CA 0.632 54.541 54.000 -0.153 0.000 0.828 370 D CB -0.078 40.656 40.800 -0.110 0.000 0.967 370 D HN 0.241 nan 8.370 nan 0.000 0.464 371 I N 0.189 120.596 120.570 -0.271 0.000 2.286 371 I HA -0.150 4.016 4.170 -0.006 0.000 0.245 371 I C 2.446 178.318 176.117 -0.407 0.000 1.104 371 I CA 0.916 61.987 61.300 -0.382 0.000 1.397 371 I CB -0.239 37.368 38.000 -0.654 0.000 1.072 371 I HN 0.025 nan 8.210 nan 0.000 0.417 372 A N 0.987 123.603 122.820 -0.340 0.000 1.877 372 A HA -0.282 4.034 4.320 -0.006 0.000 0.216 372 A C 2.062 179.501 177.584 -0.242 0.000 1.186 372 A CA 2.359 54.232 52.037 -0.274 0.000 0.620 372 A CB -0.946 17.936 19.000 -0.198 0.000 0.822 372 A HN 0.488 nan 8.150 nan 0.000 0.443 373 N N -0.371 118.199 118.700 -0.216 0.000 2.149 373 N HA -0.191 4.545 4.740 -0.006 0.000 0.188 373 N C 1.670 177.029 175.510 -0.251 0.000 1.019 373 N CA 1.882 54.815 53.050 -0.194 0.000 0.857 373 N CB -0.833 37.558 38.487 -0.161 0.000 0.997 373 N HN 0.486 nan 8.380 nan 0.000 0.426 374 C N -0.413 118.677 119.300 -0.349 0.000 2.446 374 C HA 0.112 4.568 4.460 -0.006 0.000 0.277 374 C C 2.531 177.215 174.990 -0.510 0.000 1.275 374 C CA 0.343 59.054 59.018 -0.511 0.000 1.727 374 C CB -1.392 25.876 27.740 -0.786 0.000 2.010 374 C HN 0.556 nan 8.230 nan 0.000 0.486 375 L N 0.195 121.154 121.223 -0.440 0.000 2.217 375 L HA -0.023 4.314 4.340 -0.006 0.000 0.211 375 L C 2.928 179.669 176.870 -0.215 0.000 1.107 375 L CA 1.170 55.799 54.840 -0.353 0.000 0.783 375 L CB -0.582 41.186 42.059 -0.485 0.000 0.919 375 L HN 0.298 nan 8.230 nan 0.000 0.442 376 R N 0.672 121.059 120.500 -0.188 0.000 2.148 376 R HA -0.116 4.220 4.340 -0.006 0.000 0.223 376 R C 2.065 178.305 176.300 -0.101 0.000 1.088 376 R CA 1.035 57.068 56.100 -0.111 0.000 0.985 376 R CB -0.107 30.134 30.300 -0.100 0.000 0.880 376 R HN 0.461 nan 8.270 nan 0.000 0.451 377 K N -0.208 120.108 120.400 -0.141 0.000 2.504 377 K HA 0.086 4.402 4.320 -0.006 0.000 0.195 377 K C 1.069 177.610 176.600 -0.098 0.000 1.036 377 K CA 0.963 57.179 56.287 -0.120 0.000 0.984 377 K CB 0.316 32.728 32.500 -0.146 0.000 0.788 377 K HN -0.129 nan 8.250 nan 0.000 0.488 378 S N 0.741 116.383 115.700 -0.098 0.000 2.605 378 S HA 0.170 4.636 4.470 -0.006 0.000 0.217 378 S C 1.038 175.635 174.600 -0.006 0.000 0.958 378 S CA 0.185 58.357 58.200 -0.047 0.000 0.919 378 S CB 0.494 63.673 63.200 -0.034 0.000 0.780 378 S HN 0.674 nan 8.310 nan 0.000 0.507 379 G N 1.528 110.320 108.800 -0.014 0.000 2.147 379 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.244 379 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.244 379 G C -0.129 174.794 174.900 0.040 0.000 1.005 379 G CA -0.132 44.974 45.100 0.009 0.000 0.713 379 G HN 0.347 nan 8.290 nan 0.000 0.515 380 K N 0.386 120.815 120.400 0.047 0.000 2.205 380 K HA 0.550 4.867 4.320 -0.006 0.000 0.279 380 K C 0.874 177.542 176.600 0.112 0.000 1.027 380 K CA -0.497 55.861 56.287 0.117 0.000 0.932 380 K CB 0.439 33.024 32.500 0.141 0.000 1.032 380 K HN 0.352 nan 8.250 nan 0.000 0.466 381 R N 1.891 122.487 120.500 0.160 0.000 2.242 381 R HA 0.244 4.580 4.340 -0.006 0.000 0.334 381 R C -0.709 175.726 176.300 0.226 0.000 1.071 381 R CA -0.379 55.816 56.100 0.159 0.000 0.922 381 R CB 0.420 30.815 30.300 0.158 0.000 1.023 381 R HN 0.167 nan 8.270 nan 0.000 0.458 382 V N 5.943 125.938 119.914 0.136 0.000 2.487 382 V HA 0.407 4.524 4.120 -0.006 0.000 0.298 382 V C 0.009 176.110 176.094 0.011 0.000 1.028 382 V CA -0.720 61.644 62.300 0.107 0.000 0.860 382 V CB 1.901 33.736 31.823 0.020 0.000 0.991 382 V HN 0.624 nan 8.190 nan 0.000 0.427 383 I N 4.349 124.878 120.570 -0.069 0.000 2.378 383 I HA 0.420 4.586 4.170 -0.006 0.000 0.291 383 I C -0.022 175.990 176.117 -0.175 0.000 0.992 383 I CA -0.381 60.822 61.300 -0.162 0.000 1.154 383 I CB 1.672 39.480 38.000 -0.320 0.000 1.315 383 I HN 0.576 nan 8.210 nan 0.000 0.448 384 Q N 6.434 126.162 119.800 -0.120 0.000 2.257 384 Q HA 0.613 4.950 4.340 -0.006 0.000 0.255 384 Q C -1.123 174.837 176.000 -0.067 0.000 0.920 384 Q CA -0.500 55.241 55.803 -0.103 0.000 0.927 384 Q CB 2.428 31.117 28.738 -0.081 0.000 1.229 384 Q HN 0.530 nan 8.270 nan 0.000 0.433 385 L N 2.175 123.367 121.223 -0.050 0.000 2.362 385 L HA 0.624 4.960 4.340 -0.006 0.000 0.275 385 L C -0.454 176.449 176.870 0.054 0.000 0.998 385 L CA -0.286 54.575 54.840 0.034 0.000 0.820 385 L CB 1.765 43.875 42.059 0.085 0.000 1.270 385 L HN 0.850 nan 8.230 nan 0.000 0.415 386 S N 1.531 117.285 115.700 0.090 0.000 2.683 386 S HA 0.276 4.743 4.470 -0.006 0.000 0.269 386 S C 0.396 175.051 174.600 0.092 0.000 1.165 386 S CA -0.752 57.492 58.200 0.075 0.000 0.840 386 S CB 1.251 64.477 63.200 0.042 0.000 1.169 386 S HN 0.735 nan 8.310 nan 0.000 0.490 387 R N 1.010 121.539 120.500 0.048 0.000 2.127 387 R HA 0.006 4.342 4.340 -0.006 0.000 0.238 387 R C 1.406 177.743 176.300 0.062 0.000 1.134 387 R CA 1.588 57.706 56.100 0.029 0.000 0.975 387 R CB -0.658 29.640 30.300 -0.004 0.000 0.865 387 R HN 0.623 nan 8.270 nan 0.000 0.447 388 K N 0.456 120.890 120.400 0.056 0.000 2.228 388 K HA -0.009 4.308 4.320 -0.006 0.000 0.202 388 K C 1.450 178.088 176.600 0.064 0.000 1.051 388 K CA 1.594 57.912 56.287 0.052 0.000 0.960 388 K CB 0.303 32.822 32.500 0.032 0.000 0.743 388 K HN 0.474 nan 8.250 nan 0.000 0.458 389 T N -2.535 112.066 114.554 0.079 0.000 3.040 389 T HA 0.075 4.422 4.350 -0.006 0.000 0.266 389 T C 1.352 176.107 174.700 0.092 0.000 1.005 389 T CA -0.526 61.612 62.100 0.063 0.000 0.906 389 T CB -0.265 68.618 68.868 0.025 0.000 1.082 389 T HN 0.081 nan 8.240 nan 0.000 0.531 390 F N 3.491 123.447 119.950 0.010 0.000 2.087 390 F HA -0.179 4.346 4.527 -0.004 0.000 0.299 390 F C 1.661 177.492 175.800 0.052 0.000 1.100 390 F CA 1.976 59.989 58.000 0.022 0.000 1.226 390 F CB -0.338 38.639 39.000 -0.039 0.000 0.983 390 F HN 0.067 nan 8.300 nan 0.000 0.479 391 D N -0.465 119.983 120.400 0.080 0.000 2.117 391 D HA -0.150 4.487 4.640 -0.006 0.000 0.197 391 D C 2.260 178.495 176.300 -0.108 0.000 0.987 391 D CA 2.125 56.116 54.000 -0.015 0.000 0.829 391 D CB -0.548 40.316 40.800 0.107 0.000 0.961 391 D HN 0.355 nan 8.370 nan 0.000 0.460 392 T N 0.942 115.458 114.554 -0.063 0.000 2.894 392 T HA -0.040 4.306 4.350 -0.006 0.000 0.258 392 T C 1.651 176.297 174.700 -0.090 0.000 1.043 392 T CA 0.672 62.736 62.100 -0.060 0.000 1.141 392 T CB 0.175 69.026 68.868 -0.028 0.000 0.873 392 T HN 0.043 nan 8.240 nan 0.000 0.449 393 E N 0.289 120.430 120.200 -0.098 0.000 2.250 393 E HA 0.064 4.411 4.350 -0.006 0.000 0.192 393 E C 1.706 178.233 176.600 -0.122 0.000 0.986 393 E CA 0.424 56.767 56.400 -0.095 0.000 0.849 393 E CB -0.291 29.371 29.700 -0.064 0.000 0.797 393 E HN 0.507 nan 8.360 nan 0.000 0.482 394 Y N 1.850 121.932 120.300 -0.365 0.000 2.200 394 Y HA -0.076 4.472 4.550 -0.003 0.000 0.290 394 Y C -0.803 174.965 175.900 -0.220 0.000 1.137 394 Y CA 1.177 59.053 58.100 -0.372 0.000 1.163 394 Y CB -1.004 36.963 38.460 -0.821 0.000 0.988 394 Y HN 0.069 nan 8.280 nan 0.000 0.518 395 P HA -0.169 nan 4.420 nan 0.000 0.218 395 P C 1.109 178.330 177.300 -0.130 0.000 1.148 395 P CA 2.112 65.114 63.100 -0.163 0.000 0.822 395 P CB -0.031 31.609 31.700 -0.099 0.000 0.784 396 K N -0.728 119.602 120.400 -0.115 0.000 2.147 396 K HA -0.103 4.213 4.320 -0.006 0.000 0.205 396 K C 2.063 178.651 176.600 -0.020 0.000 1.049 396 K CA 1.937 58.191 56.287 -0.054 0.000 0.936 396 K CB -0.793 31.674 32.500 -0.054 0.000 0.722 396 K HN 0.305 nan 8.250 nan 0.000 0.446 397 T N -0.615 113.846 114.554 -0.155 0.000 2.915 397 T HA -0.054 4.292 4.350 -0.006 0.000 0.269 397 T C 1.666 176.485 174.700 0.199 0.000 1.071 397 T CA 0.807 62.855 62.100 -0.086 0.000 1.132 397 T CB 0.071 68.785 68.868 -0.256 0.000 0.878 397 T HN -0.001 nan 8.240 nan 0.000 0.479 398 K N 0.738 121.122 120.400 -0.026 0.000 2.166 398 K HA 0.328 4.644 4.320 -0.006 0.000 0.201 398 K C 2.041 178.665 176.600 0.039 0.000 1.052 398 K CA 0.568 56.851 56.287 -0.007 0.000 0.969 398 K CB -0.044 32.390 32.500 -0.111 0.000 0.761 398 K HN 0.406 nan 8.250 nan 0.000 0.459 399 L N 0.091 121.334 121.223 0.033 0.000 2.609 399 L HA 0.139 4.475 4.340 -0.006 0.000 0.230 399 L C 0.691 177.590 176.870 0.048 0.000 1.087 399 L CA 0.137 54.994 54.840 0.027 0.000 0.874 399 L CB 0.680 42.741 42.059 0.003 0.000 1.114 399 L HN -0.109 nan 8.230 nan 0.000 0.488 400 T N -0.761 113.853 114.554 0.100 0.000 2.932 400 T HA 0.292 4.638 4.350 -0.006 0.000 0.289 400 T C -0.850 173.941 174.700 0.151 0.000 1.039 400 T CA -0.556 61.614 62.100 0.117 0.000 1.024 400 T CB 1.910 70.853 68.868 0.124 0.000 1.090 400 T HN -0.151 nan 8.240 nan 0.000 0.496 401 D N 2.932 123.379 120.400 0.078 0.000 2.277 401 D HA 0.319 4.956 4.640 -0.006 0.000 0.249 401 D C -0.315 176.050 176.300 0.108 0.000 1.134 401 D CA -0.100 53.895 54.000 -0.010 0.000 0.863 401 D CB 0.551 41.330 40.800 -0.035 0.000 1.143 401 D HN 0.423 nan 8.370 nan 0.000 0.458 402 W N 1.479 122.779 121.300 -0.000 0.000 3.031 402 W HA 0.396 5.054 4.660 -0.003 0.000 0.337 402 W C -0.553 175.976 176.519 0.017 0.000 1.187 402 W CA -0.743 56.609 57.345 0.012 0.000 1.166 402 W CB 0.848 30.309 29.460 0.002 0.000 1.437 402 W HN 0.112 nan 8.180 nan 0.000 0.551 403 D N 0.375 121.004 120.400 0.383 0.000 2.431 403 D HA 0.149 4.785 4.640 -0.006 0.000 0.235 403 D C -0.396 176.121 176.300 0.362 0.000 0.980 403 D CA 1.043 55.203 54.000 0.266 0.000 0.912 403 D CB 0.676 41.674 40.800 0.329 0.000 1.056 403 D HN 0.023 nan 8.370 nan 0.000 0.494 404 F N 0.511 120.750 119.950 0.482 0.000 2.551 404 F HA 0.348 4.870 4.527 -0.008 0.000 0.316 404 F C -0.290 175.518 175.800 0.015 0.000 1.089 404 F CA -0.933 57.265 58.000 0.330 0.000 0.915 404 F CB 2.528 41.648 39.000 0.201 0.000 1.186 404 F HN -0.424 nan 8.300 nan 0.000 0.456 405 V N 4.510 124.347 119.914 -0.129 0.000 2.328 405 V HA 0.342 4.459 4.120 -0.006 0.000 0.278 405 V C -0.583 175.401 176.094 -0.183 0.000 1.021 405 V CA -0.752 61.250 62.300 -0.496 0.000 0.838 405 V CB 1.441 32.582 31.823 -1.138 0.000 0.999 405 V HN 0.465 nan 8.190 nan 0.000 0.447 406 V N 4.840 124.677 119.914 -0.128 0.000 2.364 406 V HA 0.498 4.614 4.120 -0.006 0.000 0.272 406 V C 0.358 176.354 176.094 -0.162 0.000 1.036 406 V CA 0.088 62.316 62.300 -0.119 0.000 0.880 406 V CB 1.401 33.114 31.823 -0.184 0.000 0.991 406 V HN 0.912 nan 8.190 nan 0.000 0.460 407 T N 3.345 117.796 114.554 -0.172 0.000 2.900 407 T HA 0.579 4.925 4.350 -0.006 0.000 0.295 407 T C 0.167 174.871 174.700 0.007 0.000 1.044 407 T CA -0.051 61.972 62.100 -0.129 0.000 0.995 407 T CB 1.751 70.490 68.868 -0.215 0.000 1.072 407 T HN 0.872 nan 8.240 nan 0.000 0.473 408 T N 1.251 115.856 114.554 0.084 0.000 2.771 408 T HA 0.281 4.628 4.350 -0.006 0.000 0.290 408 T C 0.785 175.669 174.700 0.306 0.000 1.005 408 T CA -0.332 61.873 62.100 0.175 0.000 0.944 408 T CB 0.087 69.022 68.868 0.111 0.000 1.147 408 T HN 0.493 nan 8.240 nan 0.000 0.534 409 D N -0.424 120.146 120.400 0.283 0.000 2.403 409 D HA -0.010 4.627 4.640 -0.006 0.000 0.227 409 D C 1.638 178.046 176.300 0.179 0.000 0.995 409 D CA 0.189 54.348 54.000 0.266 0.000 0.928 409 D CB -0.484 40.413 40.800 0.161 0.000 0.887 409 D HN 0.552 nan 8.370 nan 0.000 0.529 410 I N 0.161 120.810 120.570 0.132 0.000 2.315 410 I HA -0.282 3.884 4.170 -0.006 0.000 0.251 410 I C 1.251 177.404 176.117 0.061 0.000 1.125 410 I CA 1.102 62.422 61.300 0.034 0.000 1.392 410 I CB 0.241 38.249 38.000 0.013 0.000 1.065 410 I HN -0.143 nan 8.210 nan 0.000 0.424 411 S N -0.358 115.488 115.700 0.244 0.000 2.540 411 S HA -0.016 4.451 4.470 -0.006 0.000 0.218 411 S C 1.442 176.346 174.600 0.507 0.000 0.977 411 S CA -0.064 58.350 58.200 0.356 0.000 0.918 411 S CB 0.171 63.666 63.200 0.491 0.000 0.806 411 S HN 0.479 nan 8.310 nan 0.000 0.496 412 E N 1.171 121.629 120.200 0.430 0.000 2.118 412 E HA -0.101 4.245 4.350 -0.006 0.000 0.195 412 E C 0.191 176.849 176.600 0.096 0.000 0.992 412 E CA 0.936 57.452 56.400 0.192 0.000 0.804 412 E CB 0.082 29.773 29.700 -0.014 0.000 0.741 412 E HN 0.439 nan 8.360 nan 0.000 0.458 413 M N -1.555 118.057 119.600 0.020 0.000 2.578 413 M HA 0.363 4.840 4.480 -0.006 0.000 0.321 413 M C 0.823 177.099 176.300 -0.040 0.000 1.182 413 M CA 0.344 55.627 55.300 -0.029 0.000 0.965 413 M CB 2.229 34.750 32.600 -0.131 0.000 1.694 413 M HN 0.182 nan 8.290 nan 0.000 0.461 414 G N 0.834 109.614 108.800 -0.032 0.000 2.328 414 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.256 414 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.256 414 G C 0.327 175.187 174.900 -0.066 0.000 1.014 414 G CA 0.228 45.296 45.100 -0.054 0.000 0.620 414 G HN 1.088 nan 8.290 nan 0.000 0.530 415 A N 0.209 122.966 122.820 -0.105 0.000 2.498 415 A HA 0.516 4.833 4.320 -0.006 0.000 0.239 415 A C 0.483 177.918 177.584 -0.249 0.000 1.068 415 A CA 0.379 52.239 52.037 -0.296 0.000 0.766 415 A CB 0.145 18.721 19.000 -0.707 0.000 1.003 415 A HN 0.405 nan 8.150 nan 0.000 0.497 416 N N 2.437 120.991 118.700 -0.244 0.000 2.976 416 N HA 0.243 4.980 4.740 -0.006 0.000 0.255 416 N C -0.445 175.049 175.510 -0.027 0.000 1.312 416 N CA 0.066 53.069 53.050 -0.078 0.000 0.897 416 N CB 0.527 39.006 38.487 -0.013 0.000 1.184 416 N HN 0.689 nan 8.380 nan 0.000 0.497 417 F N 1.008 121.071 119.950 0.190 0.000 2.661 417 F HA 0.122 4.645 4.527 -0.007 0.000 0.298 417 F C 0.941 176.898 175.800 0.262 0.000 1.137 417 F CA -0.148 58.012 58.000 0.267 0.000 1.454 417 F CB 0.218 39.414 39.000 0.327 0.000 1.103 417 F HN 0.101 nan 8.300 nan 0.000 0.577 418 R N -0.057 120.625 120.500 0.303 0.000 3.322 418 R HA -0.191 4.146 4.340 -0.006 0.000 0.253 418 R C -0.208 176.170 176.300 0.129 0.000 0.987 418 R CA 0.258 56.459 56.100 0.169 0.000 0.666 418 R CB -2.310 28.048 30.300 0.097 0.000 1.072 418 R HN 0.264 nan 8.270 nan 0.000 0.447 419 A N -0.566 122.382 122.820 0.212 0.000 2.288 419 A HA 0.756 5.073 4.320 -0.006 0.000 0.328 419 A C 1.210 178.881 177.584 0.144 0.000 1.123 419 A CA 0.108 52.241 52.037 0.160 0.000 0.861 419 A CB 1.421 20.618 19.000 0.329 0.000 1.272 419 A HN 0.283 nan 8.150 nan 0.000 0.490 420 G N -1.175 107.716 108.800 0.151 0.000 2.944 420 G HA2 0.384 4.340 3.960 -0.006 0.000 0.220 420 G HA3 0.384 4.340 3.960 -0.006 0.000 0.220 420 G C 0.519 175.539 174.900 0.200 0.000 1.100 420 G CA 0.147 45.369 45.100 0.204 0.000 0.780 420 G HN 0.729 nan 8.290 nan 0.000 0.539 421 R N -0.258 120.321 120.500 0.130 0.000 2.626 421 R HA 0.560 4.896 4.340 -0.006 0.000 0.274 421 R C -2.051 174.294 176.300 0.074 0.000 1.031 421 R CA -0.376 55.715 56.100 -0.015 0.000 0.898 421 R CB 2.367 32.396 30.300 -0.451 0.000 1.222 421 R HN -0.085 nan 8.270 nan 0.000 0.455 422 V N 5.708 125.713 119.914 0.151 0.000 2.459 422 V HA 0.471 4.588 4.120 -0.006 0.000 0.295 422 V C -0.056 176.096 176.094 0.098 0.000 1.029 422 V CA -0.663 61.784 62.300 0.245 0.000 0.874 422 V CB 1.808 33.932 31.823 0.502 0.000 0.985 422 V HN 0.633 nan 8.190 nan 0.000 0.438 423 I N 4.098 124.683 120.570 0.025 0.000 2.321 423 I HA 0.420 4.587 4.170 -0.006 0.000 0.291 423 I C -0.764 175.331 176.117 -0.037 0.000 0.998 423 I CA -0.116 61.065 61.300 -0.200 0.000 1.227 423 I CB 1.479 39.069 38.000 -0.683 0.000 1.368 423 I HN 0.547 nan 8.210 nan 0.000 0.466 424 D N 9.036 129.410 120.400 -0.043 0.000 2.389 424 D HA 0.278 4.914 4.640 -0.006 0.000 0.256 424 D C -1.865 174.494 176.300 0.099 0.000 1.239 424 D CA -2.053 52.032 54.000 0.142 0.000 0.925 424 D CB 1.930 42.871 40.800 0.236 0.000 1.145 424 D HN 0.148 nan 8.370 nan 0.000 0.542 425 P HA -0.087 nan 4.420 nan 0.000 0.228 425 P C 0.013 177.402 177.300 0.149 0.000 1.151 425 P CA 0.278 63.466 63.100 0.148 0.000 0.770 425 P CB 0.185 32.013 31.700 0.213 0.000 0.786 426 R N -0.494 120.099 120.500 0.155 0.000 3.641 426 R HA -0.164 4.173 4.340 -0.006 0.000 0.286 426 R C 0.223 176.587 176.300 0.106 0.000 1.153 426 R CA 0.745 56.920 56.100 0.126 0.000 0.775 426 R CB -1.650 28.736 30.300 0.143 0.000 1.215 426 R HN 0.532 nan 8.270 nan 0.000 0.474 427 R N -0.636 119.933 120.500 0.114 0.000 2.626 427 R HA 0.691 5.027 4.340 -0.006 0.000 0.274 427 R C -0.627 175.731 176.300 0.097 0.000 1.031 427 R CA -0.350 55.807 56.100 0.096 0.000 0.898 427 R CB 2.006 32.359 30.300 0.088 0.000 1.222 427 R HN 0.213 nan 8.270 nan 0.000 0.455 428 C N -0.152 119.194 119.300 0.078 0.000 3.321 428 C HA 0.594 5.051 4.460 -0.006 0.000 0.329 428 C C -0.510 174.504 174.990 0.040 0.000 1.394 428 C CA -1.259 57.800 59.018 0.068 0.000 1.291 428 C CB 0.636 28.425 27.740 0.081 0.000 1.606 428 C HN 0.873 nan 8.230 nan 0.000 0.463 429 L N 2.107 123.342 121.223 0.021 0.000 2.371 429 L HA 0.526 4.863 4.340 -0.006 0.000 0.272 429 L C 0.201 177.043 176.870 -0.047 0.000 1.124 429 L CA 0.179 55.008 54.840 -0.018 0.000 0.816 429 L CB 0.837 42.878 42.059 -0.030 0.000 1.129 429 L HN 0.924 nan 8.230 nan 0.000 0.448 430 K N 3.455 123.783 120.400 -0.119 0.000 2.378 430 K HA 0.586 4.902 4.320 -0.006 0.000 0.252 430 K C -2.834 173.538 176.600 -0.380 0.000 0.931 430 K CA -1.924 54.194 56.287 -0.283 0.000 0.794 430 K CB 1.899 34.183 32.500 -0.360 0.000 1.181 430 K HN 0.101 nan 8.250 nan 0.000 0.425 431 P HA 0.032 nan 4.420 nan 0.000 0.271 431 P C -0.789 176.244 177.300 -0.445 0.000 1.226 431 P CA -0.386 62.485 63.100 -0.382 0.000 0.765 431 P CB 1.008 32.537 31.700 -0.286 0.000 0.835 432 V N 5.748 125.468 119.914 -0.323 0.000 2.588 432 V HA 0.324 4.440 4.120 -0.006 0.000 0.304 432 V C 0.562 176.488 176.094 -0.279 0.000 1.042 432 V CA -0.799 61.341 62.300 -0.267 0.000 0.877 432 V CB 1.896 33.603 31.823 -0.193 0.000 0.996 432 V HN 0.388 nan 8.190 nan 0.000 0.425 433 I N 5.558 125.966 120.570 -0.270 0.000 2.396 433 I HA 0.260 4.426 4.170 -0.006 0.000 0.289 433 I C -0.186 175.819 176.117 -0.188 0.000 1.056 433 I CA 0.074 61.178 61.300 -0.326 0.000 1.365 433 I CB 0.599 38.416 38.000 -0.305 0.000 1.407 433 I HN 0.334 nan 8.210 nan 0.000 0.509 434 L N 6.437 127.551 121.223 -0.181 0.000 2.292 434 L HA 0.324 4.660 4.340 -0.006 0.000 0.284 434 L C 1.004 177.856 176.870 -0.031 0.000 1.065 434 L CA -0.174 54.615 54.840 -0.085 0.000 0.806 434 L CB 1.424 43.441 42.059 -0.069 0.000 1.175 434 L HN 0.703 nan 8.230 nan 0.000 0.431 435 T N -3.362 111.194 114.554 0.004 0.000 2.985 435 T HA 0.112 4.458 4.350 -0.006 0.000 0.254 435 T C 0.450 175.176 174.700 0.045 0.000 1.021 435 T CA -0.388 61.737 62.100 0.043 0.000 0.957 435 T CB 0.204 69.101 68.868 0.048 0.000 1.047 435 T HN 0.348 nan 8.240 nan 0.000 0.511 436 D N 2.548 122.965 120.400 0.028 0.000 2.371 436 D HA 0.444 5.081 4.640 -0.006 0.000 0.256 436 D C 1.145 177.468 176.300 0.038 0.000 1.193 436 D CA 1.343 55.360 54.000 0.029 0.000 0.881 436 D CB 0.928 41.739 40.800 0.019 0.000 1.143 436 D HN 0.553 nan 8.370 nan 0.000 0.473 437 G N 4.463 113.290 108.800 0.045 0.000 2.697 437 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.240 437 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.240 437 G C -2.369 172.578 174.900 0.078 0.000 1.346 437 G CA -1.132 44.000 45.100 0.054 0.000 0.887 437 G HN 0.415 nan 8.290 nan 0.000 0.569 438 P HA 0.251 nan 4.420 nan 0.000 0.262 438 P C 0.225 177.628 177.300 0.172 0.000 1.182 438 P CA 0.478 63.660 63.100 0.137 0.000 0.761 438 P CB 0.494 32.267 31.700 0.122 0.000 0.795 439 E N 3.904 124.255 120.200 0.251 0.000 2.465 439 E HA 0.027 4.374 4.350 -0.006 0.000 0.260 439 E C 0.235 177.015 176.600 0.300 0.000 0.980 439 E CA -0.034 56.537 56.400 0.284 0.000 0.927 439 E CB 0.292 30.263 29.700 0.451 0.000 0.934 439 E HN 0.362 nan 8.360 nan 0.000 0.459 440 R N 0.975 121.443 120.500 -0.052 0.000 2.716 440 R HA 0.496 4.832 4.340 -0.006 0.000 0.271 440 R C -1.770 174.183 176.300 -0.580 0.000 1.028 440 R CA -0.942 54.992 56.100 -0.277 0.000 0.883 440 R CB 1.001 31.312 30.300 0.019 0.000 1.250 440 R HN 0.221 nan 8.270 nan 0.000 0.465 441 V N 2.752 122.280 119.914 -0.643 0.000 2.398 441 V HA 0.468 4.585 4.120 -0.006 0.000 0.286 441 V C 0.422 176.343 176.094 -0.288 0.000 1.026 441 V CA -0.706 61.276 62.300 -0.530 0.000 0.868 441 V CB 1.227 32.695 31.823 -0.592 0.000 0.982 441 V HN 0.692 nan 8.190 nan 0.000 0.443 442 I N 2.318 122.744 120.570 -0.241 0.000 2.863 442 I HA 0.663 4.829 4.170 -0.006 0.000 0.311 442 I C -0.817 175.184 176.117 -0.194 0.000 1.026 442 I CA -1.004 60.193 61.300 -0.172 0.000 1.077 442 I CB 1.916 39.852 38.000 -0.107 0.000 1.262 442 I HN 0.358 nan 8.210 nan 0.000 0.461 443 L N 4.135 125.260 121.223 -0.163 0.000 2.259 443 L HA 0.628 4.965 4.340 -0.006 0.000 0.288 443 L C 0.279 177.086 176.870 -0.106 0.000 1.051 443 L CA -0.328 54.423 54.840 -0.149 0.000 0.824 443 L CB 1.167 43.145 42.059 -0.135 0.000 1.206 443 L HN 0.844 nan 8.230 nan 0.000 0.429 444 A N 2.894 125.643 122.820 -0.118 0.000 2.303 444 A HA 0.915 5.231 4.320 -0.006 0.000 0.317 444 A C 0.508 178.059 177.584 -0.056 0.000 1.149 444 A CA 0.431 52.420 52.037 -0.081 0.000 0.822 444 A CB 1.153 20.098 19.000 -0.091 0.000 1.131 444 A HN 0.878 nan 8.150 nan 0.000 0.493 445 G N 1.096 109.879 108.800 -0.028 0.000 2.341 445 G HA2 0.097 4.053 3.960 -0.006 0.000 0.196 445 G HA3 0.097 4.053 3.960 -0.006 0.000 0.196 445 G C -2.882 172.022 174.900 0.006 0.000 1.231 445 G CA -0.397 44.699 45.100 -0.006 0.000 1.155 445 G HN 0.848 nan 8.290 nan 0.000 0.529 446 P HA 0.487 nan 4.420 nan 0.000 0.265 446 P C 0.041 177.360 177.300 0.032 0.000 1.193 446 P CA 0.269 63.386 63.100 0.028 0.000 0.765 446 P CB 0.379 32.106 31.700 0.045 0.000 0.823 447 I N 0.310 120.900 120.570 0.033 0.000 2.693 447 I HA 0.680 4.846 4.170 -0.006 0.000 0.303 447 I C -2.775 173.374 176.117 0.054 0.000 1.025 447 I CA -3.485 57.838 61.300 0.038 0.000 1.086 447 I CB 1.890 39.907 38.000 0.028 0.000 1.268 447 I HN 0.075 nan 8.210 nan 0.000 0.440 448 P HA 0.045 nan 4.420 nan 0.000 0.266 448 P C -0.121 177.216 177.300 0.062 0.000 1.195 448 P CA -0.219 62.918 63.100 0.062 0.000 0.768 448 P CB 0.495 32.230 31.700 0.058 0.000 0.838 449 V N 0.795 120.744 119.914 0.057 0.000 3.319 449 V HA 0.326 4.442 4.120 -0.006 0.000 0.303 449 V C 0.586 176.700 176.094 0.034 0.000 1.094 449 V CA -0.275 62.055 62.300 0.049 0.000 1.106 449 V CB -0.197 31.645 31.823 0.030 0.000 1.099 449 V HN 0.692 nan 8.190 nan 0.000 0.476 450 T N -0.363 114.213 114.554 0.036 0.000 2.813 450 T HA 0.330 4.677 4.350 -0.006 0.000 0.297 450 T C -1.623 173.057 174.700 -0.033 0.000 1.036 450 T CA -0.801 61.313 62.100 0.024 0.000 1.044 450 T CB 0.668 69.569 68.868 0.055 0.000 0.993 450 T HN 0.640 nan 8.240 nan 0.000 0.535 451 P HA -0.039 nan 4.420 nan 0.000 0.216 451 P C 1.630 178.840 177.300 -0.149 0.000 1.150 451 P CA 1.446 64.468 63.100 -0.129 0.000 0.837 451 P CB -0.298 31.336 31.700 -0.111 0.000 0.786 452 A N -0.847 121.916 122.820 -0.095 0.000 1.902 452 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 452 A C 2.432 179.943 177.584 -0.122 0.000 1.181 452 A CA 2.108 54.072 52.037 -0.122 0.000 0.623 452 A CB -1.546 17.412 19.000 -0.069 0.000 0.818 452 A HN 0.102 nan 8.150 nan 0.000 0.443 453 S N -0.419 115.244 115.700 -0.062 0.000 2.356 453 S HA -0.071 4.396 4.470 -0.006 0.000 0.223 453 S C 2.345 176.857 174.600 -0.146 0.000 1.032 453 S CA 1.299 59.457 58.200 -0.070 0.000 1.005 453 S CB -0.490 62.691 63.200 -0.031 0.000 0.867 453 S HN 0.804 nan 8.310 nan 0.000 0.449 454 A N 1.431 124.162 122.820 -0.149 0.000 1.908 454 A HA -0.004 4.312 4.320 -0.006 0.000 0.218 454 A C 2.340 179.738 177.584 -0.309 0.000 1.181 454 A CA 1.935 53.862 52.037 -0.184 0.000 0.627 454 A CB -1.137 17.735 19.000 -0.214 0.000 0.818 454 A HN 0.549 nan 8.150 nan 0.000 0.445 455 A N -1.428 121.199 122.820 -0.321 0.000 1.933 455 A HA -0.162 4.155 4.320 -0.006 0.000 0.218 455 A C 2.147 179.580 177.584 -0.253 0.000 1.175 455 A CA 1.606 53.444 52.037 -0.331 0.000 0.628 455 A CB -0.399 18.438 19.000 -0.270 0.000 0.814 455 A HN 0.529 nan 8.150 nan 0.000 0.444 456 Q N -0.279 119.397 119.800 -0.205 0.000 2.049 456 Q HA -0.102 4.235 4.340 -0.006 0.000 0.198 456 Q C 2.285 178.212 176.000 -0.123 0.000 0.971 456 Q CA 1.400 57.120 55.803 -0.140 0.000 0.833 456 Q CB -0.335 28.346 28.738 -0.095 0.000 0.896 456 Q HN 0.708 nan 8.270 nan 0.000 0.434 457 R N 0.366 120.729 120.500 -0.228 0.000 2.073 457 R HA -0.094 4.243 4.340 -0.006 0.000 0.234 457 R C 2.404 178.717 176.300 0.023 0.000 1.134 457 R CA 1.303 57.244 56.100 -0.265 0.000 0.952 457 R CB -0.332 29.640 30.300 -0.547 0.000 0.850 457 R HN 0.140 nan 8.270 nan 0.000 0.433 458 R N 0.612 120.965 120.500 -0.244 0.000 2.127 458 R HA -0.107 4.229 4.340 -0.006 0.000 0.238 458 R C 2.062 178.277 176.300 -0.141 0.000 1.134 458 R CA 1.630 57.428 56.100 -0.504 0.000 0.975 458 R CB -0.439 29.131 30.300 -1.216 0.000 0.865 458 R HN 0.331 nan 8.270 nan 0.000 0.447 459 G N 0.289 109.032 108.800 -0.094 0.000 2.625 459 G HA2 -0.182 3.775 3.960 -0.006 0.000 0.214 459 G HA3 -0.182 3.775 3.960 -0.006 0.000 0.214 459 G C 1.122 176.077 174.900 0.091 0.000 1.132 459 G CA -0.076 45.021 45.100 -0.005 0.000 0.782 459 G HN 0.189 nan 8.290 nan 0.000 0.538 460 R N -0.076 120.531 120.500 0.178 0.000 2.189 460 R HA 0.078 4.415 4.340 -0.006 0.000 0.218 460 R C 1.091 177.545 176.300 0.257 0.000 1.074 460 R CA 0.372 56.640 56.100 0.280 0.000 0.991 460 R CB -0.600 29.992 30.300 0.488 0.000 0.883 460 R HN 0.617 nan 8.270 nan 0.000 0.457 461 I N -5.155 115.540 120.570 0.209 0.000 3.237 461 I HA 0.664 4.831 4.170 -0.006 0.000 0.308 461 I C 1.075 177.267 176.117 0.126 0.000 1.093 461 I CA -0.649 60.760 61.300 0.181 0.000 1.001 461 I CB 1.031 39.151 38.000 0.201 0.000 1.245 461 I HN 0.103 nan 8.210 nan 0.000 0.485 462 G N 0.958 109.826 108.800 0.113 0.000 2.168 462 G HA2 -0.287 3.670 3.960 -0.006 0.000 0.257 462 G HA3 -0.287 3.670 3.960 -0.006 0.000 0.257 462 G C 0.897 175.846 174.900 0.082 0.000 0.997 462 G CA 0.707 45.858 45.100 0.085 0.000 0.708 462 G HN 0.761 nan 8.290 nan 0.000 0.520 463 R N -0.606 119.951 120.500 0.095 0.000 2.280 463 R HA 0.096 4.432 4.340 -0.006 0.000 0.195 463 R C 0.663 177.010 176.300 0.079 0.000 0.935 463 R CA 0.362 56.517 56.100 0.093 0.000 1.033 463 R CB 0.195 30.554 30.300 0.098 0.000 0.964 463 R HN 0.273 nan 8.270 nan 0.000 0.489 464 N N 1.335 120.078 118.700 0.072 0.000 2.511 464 N HA 0.121 4.858 4.740 -0.006 0.000 0.249 464 N C -1.965 173.574 175.510 0.049 0.000 0.971 464 N CA -2.503 50.581 53.050 0.057 0.000 0.938 464 N CB 1.602 40.120 38.487 0.053 0.000 1.131 464 N HN -0.191 nan 8.380 nan 0.000 0.505 465 P HA -0.127 nan 4.420 nan 0.000 0.218 465 P C 0.616 177.933 177.300 0.029 0.000 1.146 465 P CA 0.935 64.057 63.100 0.037 0.000 0.813 465 P CB 0.263 31.985 31.700 0.036 0.000 0.778 466 A N -0.980 121.856 122.820 0.027 0.000 2.238 466 A HA -0.038 4.278 4.320 -0.006 0.000 0.208 466 A C 1.359 178.956 177.584 0.021 0.000 1.177 466 A CA 0.283 52.333 52.037 0.021 0.000 0.804 466 A CB -0.697 18.313 19.000 0.016 0.000 0.823 466 A HN 0.233 nan 8.150 nan 0.000 0.482 467 Q N 0.083 119.900 119.800 0.029 0.000 2.363 467 Q HA 0.312 4.648 4.340 -0.006 0.000 0.265 467 Q C -0.385 175.640 176.000 0.040 0.000 1.032 467 Q CA -0.208 55.614 55.803 0.032 0.000 0.746 467 Q CB 0.831 29.592 28.738 0.038 0.000 1.237 467 Q HN 0.505 nan 8.270 nan 0.000 0.475 468 E N 1.785 122.007 120.200 0.036 0.000 2.476 468 E HA -0.023 4.323 4.350 -0.006 0.000 0.199 468 E C -0.498 176.129 176.600 0.045 0.000 1.021 468 E CA 0.292 56.713 56.400 0.036 0.000 0.907 468 E CB 0.673 30.387 29.700 0.025 0.000 0.974 468 E HN 0.609 nan 8.360 nan 0.000 0.489 469 D N 0.216 120.650 120.400 0.056 0.000 2.615 469 D HA 0.072 4.709 4.640 -0.006 0.000 0.236 469 D C -0.302 176.061 176.300 0.105 0.000 1.233 469 D CA -0.350 53.694 54.000 0.072 0.000 0.829 469 D CB -0.136 40.705 40.800 0.069 0.000 1.024 469 D HN -0.200 nan 8.370 nan 0.000 0.490 470 D N 1.131 121.592 120.400 0.102 0.000 2.399 470 D HA 0.174 4.811 4.640 -0.006 0.000 0.241 470 D C 0.221 176.591 176.300 0.116 0.000 1.133 470 D CA 0.352 54.426 54.000 0.124 0.000 0.890 470 D CB 0.812 41.684 40.800 0.122 0.000 1.201 470 D HN 0.144 nan 8.370 nan 0.000 0.432 471 Q N 0.580 120.445 119.800 0.109 0.000 2.353 471 Q HA 0.382 4.719 4.340 -0.006 0.000 0.268 471 Q C -1.286 174.811 176.000 0.162 0.000 1.045 471 Q CA -0.933 54.919 55.803 0.082 0.000 0.811 471 Q CB 2.455 31.169 28.738 -0.040 0.000 1.305 471 Q HN 0.469 nan 8.270 nan 0.000 0.447 472 Y N 1.970 122.309 120.300 0.065 0.000 2.338 472 Y HA 0.450 4.996 4.550 -0.007 0.000 0.328 472 Y C -1.464 174.525 175.900 0.149 0.000 0.965 472 Y CA -0.827 57.350 58.100 0.127 0.000 1.208 472 Y CB 0.925 39.498 38.460 0.187 0.000 1.132 472 Y HN 0.375 nan 8.280 nan 0.000 0.469 473 V N 8.930 128.652 119.914 -0.319 0.000 2.350 473 V HA 0.428 4.545 4.120 -0.006 0.000 0.276 473 V C -0.468 175.336 176.094 -0.484 0.000 1.028 473 V CA -0.518 61.541 62.300 -0.402 0.000 0.860 473 V CB 0.047 31.646 31.823 -0.373 0.000 0.990 473 V HN 0.637 nan 8.190 nan 0.000 0.453 474 F N 2.272 121.896 119.950 -0.542 0.000 2.640 474 F HA 0.902 5.425 4.527 -0.007 0.000 0.324 474 F C -0.353 175.332 175.800 -0.192 0.000 1.077 474 F CA -1.129 56.625 58.000 -0.411 0.000 0.965 474 F CB 2.155 40.902 39.000 -0.421 0.000 1.351 474 F HN 0.275 nan 8.300 nan 0.000 0.487 475 S N 1.033 116.772 115.700 0.064 0.000 2.672 475 S HA 0.688 5.155 4.470 -0.006 0.000 0.291 475 S C -0.409 174.302 174.600 0.184 0.000 1.145 475 S CA 0.248 58.449 58.200 0.001 0.000 1.013 475 S CB 0.468 63.661 63.200 -0.011 0.000 1.017 475 S HN 2.127 nan 8.310 nan 0.000 0.487 476 G N 4.028 112.941 108.800 0.189 0.000 2.746 476 G HA2 -0.102 3.855 3.960 -0.006 0.000 0.685 476 G HA3 -0.102 3.855 3.960 -0.006 0.000 0.685 476 G C -1.383 173.677 174.900 0.267 0.000 1.350 476 G CA -0.681 44.535 45.100 0.194 0.000 0.837 476 G HN 0.652 nan 8.290 nan 0.000 0.564 477 D N 1.389 121.891 120.400 0.169 0.000 2.253 477 D HA 0.569 5.205 4.640 -0.006 0.000 0.249 477 D C -1.490 174.851 176.300 0.067 0.000 1.049 477 D CA -0.565 53.508 54.000 0.122 0.000 0.929 477 D CB 1.393 42.252 40.800 0.099 0.000 1.176 477 D HN 0.334 nan 8.370 nan 0.000 0.437 478 P HA 0.153 nan 4.420 nan 0.000 0.272 478 P C -0.615 176.696 177.300 0.017 0.000 1.240 478 P CA -0.506 62.591 63.100 -0.005 0.000 0.791 478 P CB 1.117 32.777 31.700 -0.068 0.000 0.978 479 L N 2.406 123.645 121.223 0.027 0.000 2.388 479 L HA 0.206 4.543 4.340 -0.006 0.000 0.267 479 L C 1.353 178.251 176.870 0.046 0.000 0.995 479 L CA -0.418 54.445 54.840 0.039 0.000 0.864 479 L CB 1.422 43.511 42.059 0.049 0.000 1.216 479 L HN 0.531 nan 8.230 nan 0.000 0.430 480 K N 3.003 123.426 120.400 0.038 0.000 2.057 480 K HA -0.100 4.217 4.320 -0.006 0.000 0.206 480 K C 0.809 177.455 176.600 0.078 0.000 1.050 480 K CA 0.736 57.052 56.287 0.047 0.000 0.935 480 K CB 0.237 32.753 32.500 0.027 0.000 0.715 480 K HN 0.470 nan 8.250 nan 0.000 0.439 481 N N 2.494 121.234 118.700 0.067 0.000 2.406 481 N HA -0.079 4.657 4.740 -0.006 0.000 0.274 481 N C -0.881 174.701 175.510 0.120 0.000 1.249 481 N CA 0.304 53.401 53.050 0.079 0.000 0.951 481 N CB 0.665 39.181 38.487 0.048 0.000 1.241 481 N HN 0.245 nan 8.380 nan 0.000 0.485 482 D N 1.744 122.261 120.400 0.195 0.000 2.593 482 D HA 0.049 4.686 4.640 -0.006 0.000 0.241 482 D C 0.298 176.799 176.300 0.335 0.000 1.257 482 D CA -0.054 54.102 54.000 0.260 0.000 0.828 482 D CB -0.145 40.840 40.800 0.309 0.000 1.049 482 D HN 0.504 nan 8.370 nan 0.000 0.490 483 E N 0.688 121.022 120.200 0.224 0.000 2.274 483 E HA -0.120 4.226 4.350 -0.006 0.000 0.194 483 E C 0.716 177.417 176.600 0.168 0.000 0.996 483 E CA 1.034 57.543 56.400 0.182 0.000 0.840 483 E CB 0.175 29.888 29.700 0.021 0.000 0.772 483 E HN 0.438 nan 8.360 nan 0.000 0.491 484 D N -0.420 120.044 120.400 0.108 0.000 2.349 484 D HA -0.108 4.528 4.640 -0.006 0.000 0.224 484 D C 0.661 176.962 176.300 0.002 0.000 1.029 484 D CA 0.192 54.218 54.000 0.044 0.000 0.879 484 D CB -0.368 40.435 40.800 0.005 0.000 0.906 484 D HN 0.043 nan 8.370 nan 0.000 0.528 485 H N 0.877 119.880 119.070 -0.112 0.000 2.764 485 H HA 0.340 4.893 4.556 -0.006 0.000 0.341 485 H C 1.124 176.225 175.328 -0.379 0.000 1.072 485 H CA 0.498 56.350 56.048 -0.328 0.000 1.444 485 H CB 1.668 31.049 29.762 -0.636 0.000 1.458 485 H HN 0.047 nan 8.280 nan 0.000 0.572 486 A N 5.218 127.955 122.820 -0.138 0.000 2.024 486 A HA -0.201 4.116 4.320 -0.006 0.000 0.220 486 A C 2.122 179.681 177.584 -0.041 0.000 1.164 486 A CA 1.580 53.563 52.037 -0.091 0.000 0.643 486 A CB -0.920 17.991 19.000 -0.147 0.000 0.806 486 A HN 0.975 nan 8.150 nan 0.000 0.451 487 H N -3.382 115.709 119.070 0.034 0.000 2.457 487 H HA -0.199 4.353 4.556 -0.006 0.000 0.297 487 H C 1.893 177.041 175.328 -0.299 0.000 1.092 487 H CA 1.280 57.158 56.048 -0.284 0.000 1.309 487 H CB -0.503 28.888 29.762 -0.618 0.000 1.382 487 H HN 0.738 nan 8.280 nan 0.000 0.535 488 W N 1.940 123.287 121.300 0.078 0.000 2.418 488 W HA -0.052 4.605 4.660 -0.006 0.000 0.292 488 W C 2.655 179.197 176.519 0.039 0.000 1.213 488 W CA 1.034 58.433 57.345 0.090 0.000 1.283 488 W CB -0.125 29.364 29.460 0.048 0.000 1.119 488 W HN 0.092 nan 8.180 nan 0.000 0.542 489 T N 0.232 114.909 114.554 0.207 0.000 2.812 489 T HA -0.159 4.188 4.350 -0.006 0.000 0.264 489 T C 1.351 175.998 174.700 -0.088 0.000 1.042 489 T CA 1.459 63.613 62.100 0.091 0.000 1.140 489 T CB -0.265 68.647 68.868 0.073 0.000 0.870 489 T HN 0.212 nan 8.240 nan 0.000 0.445 490 E N 1.028 121.193 120.200 -0.057 0.000 2.150 490 E HA 0.001 4.347 4.350 -0.006 0.000 0.193 490 E C 2.516 179.077 176.600 -0.065 0.000 0.985 490 E CA 0.762 57.107 56.400 -0.092 0.000 0.814 490 E CB -0.153 29.530 29.700 -0.027 0.000 0.752 490 E HN 0.462 nan 8.360 nan 0.000 0.466 491 A N 1.796 124.611 122.820 -0.008 0.000 1.933 491 A HA -0.205 4.112 4.320 -0.006 0.000 0.218 491 A C 1.944 179.553 177.584 0.041 0.000 1.175 491 A CA 1.323 53.373 52.037 0.021 0.000 0.628 491 A CB -0.200 18.848 19.000 0.079 0.000 0.814 491 A HN 0.043 nan 8.150 nan 0.000 0.444 492 K N -0.953 119.485 120.400 0.064 0.000 2.103 492 K HA 0.000 4.317 4.320 -0.006 0.000 0.204 492 K C 2.033 178.668 176.600 0.058 0.000 1.052 492 K CA 1.428 57.786 56.287 0.119 0.000 0.945 492 K CB -0.270 32.386 32.500 0.260 0.000 0.722 492 K HN 0.476 nan 8.250 nan 0.000 0.443 493 M N 0.776 120.214 119.600 -0.270 0.000 2.108 493 M HA -0.192 4.285 4.480 -0.006 0.000 0.261 493 M C 2.051 178.283 176.300 -0.113 0.000 1.066 493 M CA 1.632 56.642 55.300 -0.484 0.000 1.107 493 M CB -0.310 31.823 32.600 -0.779 0.000 1.356 493 M HN 0.105 nan 8.290 nan 0.000 0.406 494 L N -0.648 120.594 121.223 0.030 0.000 2.044 494 L HA -0.184 4.152 4.340 -0.006 0.000 0.205 494 L C 2.397 179.285 176.870 0.031 0.000 1.075 494 L CA 0.900 55.810 54.840 0.116 0.000 0.747 494 L CB -0.655 41.434 42.059 0.049 0.000 0.903 494 L HN 0.338 nan 8.230 nan 0.000 0.435 495 L N -0.164 121.064 121.223 0.008 0.000 2.141 495 L HA -0.209 4.127 4.340 -0.006 0.000 0.209 495 L C 1.819 178.644 176.870 -0.074 0.000 1.094 495 L CA 1.415 56.247 54.840 -0.014 0.000 0.763 495 L CB -0.432 41.648 42.059 0.036 0.000 0.908 495 L HN 0.336 nan 8.230 nan 0.000 0.437 496 D N -0.042 120.338 120.400 -0.034 0.000 2.350 496 D HA -0.105 4.531 4.640 -0.006 0.000 0.216 496 D C 1.167 177.377 176.300 -0.150 0.000 0.968 496 D CA 0.744 54.712 54.000 -0.053 0.000 0.894 496 D CB 0.075 40.910 40.800 0.058 0.000 0.909 496 D HN 0.355 nan 8.370 nan 0.000 0.520 497 N N -0.216 118.386 118.700 -0.163 0.000 2.235 497 N HA 0.155 4.891 4.740 -0.006 0.000 0.231 497 N C -0.173 175.180 175.510 -0.263 0.000 1.177 497 N CA -0.046 52.927 53.050 -0.130 0.000 0.874 497 N CB 1.757 40.290 38.487 0.076 0.000 1.097 497 N HN 0.167 nan 8.380 nan 0.000 0.518 498 I N 0.707 120.989 120.570 -0.481 0.000 2.493 498 I HA 0.361 4.527 4.170 -0.006 0.000 0.298 498 I C -1.026 174.717 176.117 -0.624 0.000 0.998 498 I CA -0.769 60.318 61.300 -0.354 0.000 1.137 498 I CB 1.209 39.115 38.000 -0.156 0.000 1.310 498 I HN -0.129 nan 8.210 nan 0.000 0.445 499 Y N 1.729 122.092 120.300 0.104 0.000 2.545 499 Y HA 0.442 4.988 4.550 -0.006 0.000 0.348 499 Y C 0.518 176.530 175.900 0.187 0.000 1.002 499 Y CA -1.051 57.120 58.100 0.119 0.000 1.039 499 Y CB 1.896 40.398 38.460 0.071 0.000 1.271 499 Y HN 0.542 nan 8.280 nan 0.000 0.467 500 T N -1.807 112.925 114.554 0.296 0.000 2.882 500 T HA 0.243 4.589 4.350 -0.006 0.000 0.287 500 T C -2.124 172.686 174.700 0.182 0.000 1.014 500 T CA -1.874 60.361 62.100 0.224 0.000 1.049 500 T CB 1.356 70.262 68.868 0.064 0.000 1.001 500 T HN 0.357 nan 8.240 nan 0.000 0.525 501 P HA -0.012 nan 4.420 nan 0.000 0.220 501 P C 0.927 178.264 177.300 0.062 0.000 1.148 501 P CA 0.791 63.947 63.100 0.093 0.000 0.803 501 P CB 0.010 31.756 31.700 0.076 0.000 0.782 502 E N -1.410 118.824 120.200 0.058 0.000 2.418 502 E HA 0.131 4.478 4.350 -0.006 0.000 0.197 502 E C 1.556 178.181 176.600 0.042 0.000 1.026 502 E CA 0.957 57.380 56.400 0.038 0.000 0.862 502 E CB -0.800 28.917 29.700 0.028 0.000 0.799 502 E HN 0.229 nan 8.360 nan 0.000 0.518 503 G N 0.091 108.932 108.800 0.069 0.000 2.179 503 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.220 503 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.220 503 G C 0.232 175.209 174.900 0.129 0.000 0.990 503 G CA -0.155 44.986 45.100 0.068 0.000 0.646 503 G HN 0.225 nan 8.290 nan 0.000 0.517 504 I N 2.315 122.961 120.570 0.127 0.000 2.575 504 I HA 0.227 4.394 4.170 -0.006 0.000 0.285 504 I C 0.823 177.034 176.117 0.158 0.000 1.085 504 I CA -0.856 60.511 61.300 0.112 0.000 1.403 504 I CB 0.690 38.721 38.000 0.053 0.000 1.409 504 I HN -0.084 nan 8.210 nan 0.000 0.557 505 I N 7.783 128.431 120.570 0.130 0.000 2.505 505 I HA 0.159 4.325 4.170 -0.006 0.000 0.287 505 I C -2.000 174.139 176.117 0.036 0.000 1.104 505 I CA -2.296 59.055 61.300 0.084 0.000 1.387 505 I CB -0.547 37.497 38.000 0.075 0.000 1.404 505 I HN 0.214 nan 8.210 nan 0.000 0.528 506 P HA 0.197 nan 4.420 nan 0.000 0.275 506 P C -0.155 177.166 177.300 0.036 0.000 1.227 506 P CA -0.204 62.911 63.100 0.024 0.000 0.781 506 P CB 0.496 32.232 31.700 0.060 0.000 0.906 507 T N 0.189 114.771 114.554 0.047 0.000 2.929 507 T HA 0.515 4.861 4.350 -0.006 0.000 0.284 507 T C 0.380 175.140 174.700 0.100 0.000 1.014 507 T CA -0.990 61.145 62.100 0.059 0.000 1.051 507 T CB 0.398 69.293 68.868 0.044 0.000 1.028 507 T HN 0.113 nan 8.240 nan 0.000 0.485 508 L N 1.984 123.270 121.223 0.106 0.000 2.506 508 L HA 0.178 4.514 4.340 -0.006 0.000 0.281 508 L C 0.743 177.739 176.870 0.210 0.000 1.228 508 L CA -0.689 54.246 54.840 0.158 0.000 0.850 508 L CB -0.024 42.112 42.059 0.128 0.000 1.110 508 L HN 0.656 nan 8.230 nan 0.000 0.496 509 F N 1.870 121.889 119.950 0.117 0.000 2.608 509 F HA 0.070 4.593 4.527 -0.006 0.000 0.380 509 F C 1.397 177.249 175.800 0.087 0.000 1.083 509 F CA -0.030 58.052 58.000 0.136 0.000 1.266 509 F CB 0.597 39.737 39.000 0.233 0.000 1.076 509 F HN 0.588 nan 8.300 nan 0.000 0.574 510 G N 5.909 114.518 108.800 -0.319 0.000 2.703 510 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.222 510 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.222 510 G C -0.784 173.875 174.900 -0.402 0.000 1.183 510 G CA 0.998 45.888 45.100 -0.350 0.000 0.775 510 G HN 0.634 nan 8.290 nan 0.000 0.615 511 P HA 0.057 nan 4.420 nan 0.000 0.231 511 P C 0.965 178.110 177.300 -0.259 0.000 1.158 511 P CA 1.007 63.874 63.100 -0.388 0.000 0.763 511 P CB 0.116 31.576 31.700 -0.401 0.000 0.805 512 E N -1.449 118.621 120.200 -0.217 0.000 2.538 512 E HA 0.124 4.471 4.350 -0.006 0.000 0.207 512 E C 0.334 176.839 176.600 -0.159 0.000 1.002 512 E CA -0.257 56.059 56.400 -0.139 0.000 0.952 512 E CB 0.276 30.069 29.700 0.156 0.000 1.031 512 E HN 0.264 nan 8.360 nan 0.000 0.476 513 R N 1.630 122.040 120.500 -0.149 0.000 2.490 513 R HA 0.094 4.431 4.340 -0.006 0.000 0.278 513 R C 0.014 176.219 176.300 -0.159 0.000 1.069 513 R CA -0.216 55.816 56.100 -0.113 0.000 1.080 513 R CB 0.472 30.721 30.300 -0.086 0.000 1.030 513 R HN -0.016 nan 8.270 nan 0.000 0.491 514 E N 1.080 121.205 120.200 -0.125 0.000 2.513 514 E HA -0.230 4.116 4.350 -0.006 0.000 0.257 514 E C 0.076 176.553 176.600 -0.205 0.000 1.098 514 E CA 0.679 57.002 56.400 -0.130 0.000 0.752 514 E CB -0.912 28.724 29.700 -0.107 0.000 1.324 514 E HN 0.606 nan 8.360 nan 0.000 0.403 515 K N -0.264 119.951 120.400 -0.308 0.000 2.186 515 K HA 0.029 4.346 4.320 -0.006 0.000 0.202 515 K C 1.337 177.772 176.600 -0.275 0.000 1.052 515 K CA 1.408 57.383 56.287 -0.520 0.000 0.965 515 K CB 0.286 32.051 32.500 -1.225 0.000 0.746 515 K HN 0.498 nan 8.250 nan 0.000 0.457 516 T N -1.950 112.542 114.554 -0.102 0.000 2.916 516 T HA 0.363 4.710 4.350 -0.006 0.000 0.292 516 T C -0.004 174.694 174.700 -0.002 0.000 1.055 516 T CA -0.827 61.274 62.100 0.001 0.000 1.009 516 T CB 2.056 70.987 68.868 0.104 0.000 1.118 516 T HN -0.283 nan 8.240 nan 0.000 0.497 517 Q N 0.831 120.635 119.800 0.006 0.000 2.579 517 Q HA 0.574 4.910 4.340 -0.006 0.000 0.344 517 Q C 0.023 176.023 176.000 0.001 0.000 0.997 517 Q CA -0.205 55.595 55.803 -0.005 0.000 0.991 517 Q CB -0.297 28.433 28.738 -0.013 0.000 1.279 517 Q HN 0.888 nan 8.270 nan 0.000 0.420 518 A N 0.481 123.312 122.820 0.019 0.000 2.366 518 A HA 0.459 4.775 4.320 -0.006 0.000 0.272 518 A C -0.244 177.296 177.584 -0.074 0.000 1.135 518 A CA -0.537 51.487 52.037 -0.022 0.000 0.804 518 A CB 0.190 19.229 19.000 0.065 0.000 1.064 518 A HN 0.528 nan 8.150 nan 0.000 0.499 519 I N 1.962 122.453 120.570 -0.133 0.000 2.634 519 I HA 0.043 4.210 4.170 -0.006 0.000 0.284 519 I C -0.053 175.979 176.117 -0.142 0.000 1.124 519 I CA -0.305 60.923 61.300 -0.119 0.000 1.417 519 I CB 0.358 38.288 38.000 -0.116 0.000 1.396 519 I HN 0.524 nan 8.210 nan 0.000 0.571 520 D N 4.906 125.255 120.400 -0.084 0.000 2.425 520 D HA 0.181 4.818 4.640 -0.006 0.000 0.247 520 D C 1.122 177.375 176.300 -0.078 0.000 1.147 520 D CA 1.050 55.013 54.000 -0.063 0.000 0.879 520 D CB 1.158 41.941 40.800 -0.028 0.000 1.179 520 D HN 0.928 nan 8.370 nan 0.000 0.456 521 G N 2.798 111.555 108.800 -0.070 0.000 2.159 521 G HA2 -0.361 3.595 3.960 -0.006 0.000 0.256 521 G HA3 -0.361 3.595 3.960 -0.006 0.000 0.256 521 G C 0.859 175.694 174.900 -0.107 0.000 0.977 521 G CA 0.741 45.811 45.100 -0.050 0.000 0.652 521 G HN 0.643 nan 8.290 nan 0.000 0.531 522 E N -0.641 119.402 120.200 -0.262 0.000 2.427 522 E HA 0.240 4.586 4.350 -0.006 0.000 0.196 522 E C 1.439 177.786 176.600 -0.422 0.000 1.028 522 E CA 0.603 56.775 56.400 -0.381 0.000 0.864 522 E CB -0.173 29.204 29.700 -0.537 0.000 0.813 522 E HN 0.439 nan 8.360 nan 0.000 0.514 523 F N 1.016 120.902 119.950 -0.107 0.000 2.664 523 F HA 0.311 4.835 4.527 -0.006 0.000 0.303 523 F C 0.798 176.569 175.800 -0.049 0.000 1.092 523 F CA -0.771 57.115 58.000 -0.191 0.000 1.305 523 F CB 0.106 38.806 39.000 -0.499 0.000 1.054 523 F HN -0.147 nan 8.300 nan 0.000 0.565 524 R N 2.023 122.585 120.500 0.103 0.000 2.458 524 R HA 0.218 4.554 4.340 -0.006 0.000 0.303 524 R C -0.648 175.711 176.300 0.098 0.000 1.013 524 R CA 0.197 56.359 56.100 0.103 0.000 1.026 524 R CB 0.047 30.410 30.300 0.104 0.000 0.948 524 R HN 0.217 nan 8.270 nan 0.000 0.417 525 L N 3.360 124.633 121.223 0.083 0.000 2.360 525 L HA 0.508 4.845 4.340 -0.006 0.000 0.271 525 L C 0.840 177.740 176.870 0.050 0.000 1.057 525 L CA -0.858 54.001 54.840 0.032 0.000 0.803 525 L CB 1.404 43.444 42.059 -0.032 0.000 1.207 525 L HN 0.701 nan 8.230 nan 0.000 0.445 526 R N 1.642 122.151 120.500 0.015 0.000 2.267 526 R HA 0.443 4.780 4.340 -0.006 0.000 0.319 526 R C 1.134 177.445 176.300 0.018 0.000 1.067 526 R CA 0.292 56.400 56.100 0.013 0.000 0.936 526 R CB -0.488 29.811 30.300 -0.002 0.000 1.006 526 R HN 0.942 nan 8.270 nan 0.000 0.452 527 G N 1.664 110.476 108.800 0.019 0.000 3.389 527 G HA2 -0.520 3.436 3.960 -0.006 0.000 0.322 527 G HA3 -0.520 3.436 3.960 -0.006 0.000 0.322 527 G C 1.400 176.318 174.900 0.029 0.000 1.444 527 G CA 1.787 46.898 45.100 0.018 0.000 1.531 527 G HN 0.922 nan 8.290 nan 0.000 1.128 528 E N 0.118 120.332 120.200 0.022 0.000 2.072 528 E HA -0.091 4.255 4.350 -0.006 0.000 0.191 528 E C 2.722 179.343 176.600 0.034 0.000 0.985 528 E CA 1.482 57.898 56.400 0.028 0.000 0.801 528 E CB -0.165 29.549 29.700 0.023 0.000 0.750 528 E HN 0.748 nan 8.360 nan 0.000 0.452 529 Q N -0.105 119.706 119.800 0.018 0.000 2.124 529 Q HA -0.181 4.156 4.340 -0.006 0.000 0.202 529 Q C 2.256 178.284 176.000 0.045 0.000 0.977 529 Q CA 1.192 56.996 55.803 0.001 0.000 0.850 529 Q CB -0.140 28.567 28.738 -0.052 0.000 0.901 529 Q HN 0.162 nan 8.270 nan 0.000 0.429 530 R N 1.073 121.616 120.500 0.071 0.000 2.081 530 R HA -0.145 4.191 4.340 -0.006 0.000 0.235 530 R C 2.303 178.704 176.300 0.169 0.000 1.131 530 R CA 1.237 57.425 56.100 0.147 0.000 0.960 530 R CB 0.006 30.391 30.300 0.142 0.000 0.856 530 R HN -0.004 nan 8.270 nan 0.000 0.436 531 K N -0.062 120.396 120.400 0.097 0.000 2.097 531 K HA -0.085 4.231 4.320 -0.006 0.000 0.205 531 K C 1.567 178.197 176.600 0.050 0.000 1.050 531 K CA 1.874 58.196 56.287 0.058 0.000 0.938 531 K CB -0.167 32.354 32.500 0.036 0.000 0.718 531 K HN 0.142 nan 8.250 nan 0.000 0.442 532 T N 1.483 116.088 114.554 0.084 0.000 2.708 532 T HA -0.139 4.207 4.350 -0.006 0.000 0.266 532 T C 1.488 176.267 174.700 0.131 0.000 1.037 532 T CA 1.395 63.563 62.100 0.113 0.000 1.146 532 T CB -0.475 68.467 68.868 0.123 0.000 0.865 532 T HN 0.288 nan 8.240 nan 0.000 0.435 533 F N 2.174 122.108 119.950 -0.028 0.000 2.087 533 F HA -0.194 4.330 4.527 -0.006 0.000 0.299 533 F C 2.205 177.984 175.800 -0.035 0.000 1.100 533 F CA 0.932 58.906 58.000 -0.044 0.000 1.226 533 F CB -0.862 38.116 39.000 -0.036 0.000 0.983 533 F HN -0.056 nan 8.300 nan 0.000 0.479 534 V N 0.394 120.207 119.914 -0.168 0.000 2.307 534 V HA -0.266 3.851 4.120 -0.006 0.000 0.245 534 V C 2.345 178.294 176.094 -0.243 0.000 1.045 534 V CA 2.199 64.327 62.300 -0.287 0.000 1.024 534 V CB -0.699 31.037 31.823 -0.146 0.000 0.651 534 V HN 0.337 nan 8.190 nan 0.000 0.449 535 E N 0.011 120.082 120.200 -0.214 0.000 2.058 535 E HA -0.243 4.103 4.350 -0.006 0.000 0.194 535 E C 2.225 178.653 176.600 -0.286 0.000 0.997 535 E CA 1.470 57.631 56.400 -0.398 0.000 0.801 535 E CB -0.251 29.058 29.700 -0.652 0.000 0.746 535 E HN 0.494 nan 8.360 nan 0.000 0.450 536 L N 0.104 121.338 121.223 0.018 0.000 2.083 536 L HA -0.214 4.123 4.340 -0.006 0.000 0.209 536 L C 2.522 179.429 176.870 0.062 0.000 1.083 536 L CA 1.024 56.025 54.840 0.269 0.000 0.752 536 L CB -0.232 41.959 42.059 0.220 0.000 0.899 536 L HN 0.226 nan 8.230 nan 0.000 0.433 537 M N -1.536 117.991 119.600 -0.121 0.000 2.134 537 M HA -0.105 4.371 4.480 -0.006 0.000 0.262 537 M C 2.437 178.679 176.300 -0.096 0.000 1.076 537 M CA 1.375 56.582 55.300 -0.155 0.000 1.143 537 M CB -0.216 32.204 32.600 -0.300 0.000 1.346 537 M HN 0.080 nan 8.290 nan 0.000 0.421 538 R N 0.163 120.590 120.500 -0.120 0.000 2.066 538 R HA 0.065 4.402 4.340 -0.006 0.000 0.224 538 R C 2.129 178.409 176.300 -0.034 0.000 1.122 538 R CA 1.245 57.294 56.100 -0.085 0.000 0.974 538 R CB -0.517 29.717 30.300 -0.110 0.000 0.871 538 R HN 0.407 nan 8.270 nan 0.000 0.435 539 R N -0.820 119.649 120.500 -0.052 0.000 2.112 539 R HA 0.079 4.415 4.340 -0.006 0.000 0.216 539 R C 2.095 178.565 176.300 0.282 0.000 1.080 539 R CA 1.091 57.220 56.100 0.050 0.000 0.996 539 R CB -0.143 30.081 30.300 -0.126 0.000 0.902 539 R HN 0.239 nan 8.270 nan 0.000 0.449 540 G N 0.235 109.264 108.800 0.381 0.000 2.683 540 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.213 540 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.213 540 G C -0.073 174.928 174.900 0.169 0.000 1.142 540 G CA -0.010 45.395 45.100 0.509 0.000 0.793 540 G HN 0.201 nan 8.290 nan 0.000 0.534 541 D N -0.516 119.941 120.400 0.095 0.000 2.837 541 D HA -0.138 4.498 4.640 -0.006 0.000 0.230 541 D C 0.350 176.636 176.300 -0.023 0.000 1.152 541 D CA 0.634 54.651 54.000 0.029 0.000 0.736 541 D CB -1.387 39.448 40.800 0.058 0.000 1.084 541 D HN 0.310 nan 8.370 nan 0.000 0.429 542 L N -0.169 121.022 121.223 -0.054 0.000 2.379 542 L HA 0.425 4.762 4.340 -0.006 0.000 0.269 542 L C -1.738 175.095 176.870 -0.061 0.000 1.084 542 L CA -1.750 53.042 54.840 -0.080 0.000 0.802 542 L CB 0.564 42.565 42.059 -0.098 0.000 1.175 542 L HN -0.295 nan 8.230 nan 0.000 0.448 543 P HA 0.038 nan 4.420 nan 0.000 0.271 543 P C 0.881 178.186 177.300 0.008 0.000 1.233 543 P CA -0.446 62.644 63.100 -0.017 0.000 0.789 543 P CB 0.675 32.382 31.700 0.011 0.000 0.951 544 V N -0.043 119.881 119.914 0.017 0.000 2.255 544 V HA -0.242 3.875 4.120 -0.006 0.000 0.247 544 V C 1.951 178.143 176.094 0.164 0.000 1.051 544 V CA 2.009 64.349 62.300 0.066 0.000 1.018 544 V CB -1.518 30.333 31.823 0.048 0.000 0.641 544 V HN 0.706 nan 8.190 nan 0.000 0.445 545 W N 0.297 121.571 121.300 -0.042 0.000 2.318 545 W HA -0.268 4.389 4.660 -0.006 0.000 0.313 545 W C 2.228 178.716 176.519 -0.052 0.000 1.221 545 W CA 2.159 59.465 57.345 -0.065 0.000 1.266 545 W CB -0.369 29.038 29.460 -0.089 0.000 1.150 545 W HN 0.211 nan 8.180 nan 0.000 0.496 546 L N 0.657 121.931 121.223 0.085 0.000 2.027 546 L HA -0.152 4.184 4.340 -0.006 0.000 0.206 546 L C 2.553 179.213 176.870 -0.350 0.000 1.074 546 L CA 2.620 57.358 54.840 -0.169 0.000 0.745 546 L CB -1.388 40.727 42.059 0.093 0.000 0.898 546 L HN -0.086 nan 8.230 nan 0.000 0.433 547 S N -1.259 114.364 115.700 -0.128 0.000 2.380 547 S HA -0.299 4.167 4.470 -0.006 0.000 0.229 547 S C 1.875 176.485 174.600 0.016 0.000 1.043 547 S CA 1.920 60.096 58.200 -0.041 0.000 1.038 547 S CB -0.754 62.447 63.200 0.002 0.000 0.872 547 S HN 0.656 nan 8.310 nan 0.000 0.456 548 Y N 2.377 122.619 120.300 -0.097 0.000 2.163 548 Y HA -0.098 4.448 4.550 -0.006 0.000 0.288 548 Y C 2.140 177.652 175.900 -0.647 0.000 1.136 548 Y CA 1.444 59.304 58.100 -0.399 0.000 1.147 548 Y CB -0.211 37.925 38.460 -0.540 0.000 0.987 548 Y HN -0.023 nan 8.280 nan 0.000 0.509 549 K N -0.046 119.747 120.400 -1.012 0.000 2.032 549 K HA -0.151 4.166 4.320 -0.006 0.000 0.209 549 K C 2.140 177.728 176.600 -1.688 0.000 1.048 549 K CA 1.659 57.035 56.287 -1.520 0.000 0.927 549 K CB -0.938 30.306 32.500 -2.094 0.000 0.712 549 K HN 0.322 nan 8.250 nan 0.000 0.441 550 V N 1.488 120.527 119.914 -1.458 0.000 2.261 550 V HA -0.244 3.872 4.120 -0.006 0.000 0.246 550 V C 2.540 178.254 176.094 -0.633 0.000 1.047 550 V CA 2.032 63.654 62.300 -1.129 0.000 1.015 550 V CB -0.895 30.345 31.823 -0.972 0.000 0.642 550 V HN 0.312 nan 8.190 nan 0.000 0.446 551 A N 0.916 123.442 122.820 -0.490 0.000 1.883 551 A HA -0.223 4.093 4.320 -0.006 0.000 0.217 551 A C 2.511 179.863 177.584 -0.387 0.000 1.186 551 A CA 2.473 54.330 52.037 -0.302 0.000 0.624 551 A CB -0.837 18.080 19.000 -0.139 0.000 0.822 551 A HN 0.702 nan 8.150 nan 0.000 0.444 552 S N -0.305 114.997 115.700 -0.664 0.000 2.481 552 S HA 0.224 4.691 4.470 -0.006 0.000 0.231 552 S C 1.765 176.150 174.600 -0.358 0.000 0.996 552 S CA 0.927 58.769 58.200 -0.597 0.000 0.942 552 S CB -0.397 62.194 63.200 -1.015 0.000 0.768 552 S HN 0.877 nan 8.310 nan 0.000 0.520 553 A N 0.961 123.574 122.820 -0.346 0.000 2.235 553 A HA 0.520 4.836 4.320 -0.006 0.000 0.208 553 A C 1.805 179.359 177.584 -0.050 0.000 1.172 553 A CA 0.597 52.567 52.037 -0.112 0.000 0.786 553 A CB -1.232 17.802 19.000 0.058 0.000 0.804 553 A HN 1.516 nan 8.150 nan 0.000 0.479 554 G N -1.004 107.740 108.800 -0.095 0.000 2.141 554 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.242 554 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.242 554 G C 0.090 174.988 174.900 -0.003 0.000 0.982 554 G CA 0.181 45.258 45.100 -0.039 0.000 0.662 554 G HN 0.486 nan 8.290 nan 0.000 0.527 555 I N 2.503 123.066 120.570 -0.012 0.000 2.441 555 I HA 0.328 4.495 4.170 -0.006 0.000 0.287 555 I C 1.360 177.510 176.117 0.056 0.000 1.049 555 I CA 0.018 61.343 61.300 0.043 0.000 1.381 555 I CB 1.172 39.200 38.000 0.047 0.000 1.409 555 I HN 0.355 nan 8.210 nan 0.000 0.523 556 S N 5.138 120.893 115.700 0.092 0.000 2.585 556 S HA 0.011 4.477 4.470 -0.006 0.000 0.273 556 S C 0.835 175.536 174.600 0.169 0.000 1.339 556 S CA -0.467 57.805 58.200 0.119 0.000 1.028 556 S CB 0.676 63.937 63.200 0.101 0.000 0.906 556 S HN 0.655 nan 8.310 nan 0.000 0.528 557 Y N 1.996 122.351 120.300 0.093 0.000 2.256 557 Y HA -0.054 4.493 4.550 -0.006 0.000 0.288 557 Y C 1.778 177.748 175.900 0.118 0.000 1.155 557 Y CA 1.643 59.822 58.100 0.133 0.000 1.203 557 Y CB -0.016 38.511 38.460 0.112 0.000 0.980 557 Y HN 0.565 nan 8.280 nan 0.000 0.530 558 K N 0.225 120.592 120.400 -0.055 0.000 2.374 558 K HA 0.019 4.335 4.320 -0.006 0.000 0.196 558 K C -0.320 176.216 176.600 -0.106 0.000 1.023 558 K CA 0.247 56.427 56.287 -0.179 0.000 1.103 558 K CB 0.002 32.479 32.500 -0.038 0.000 0.848 558 K HN 0.244 nan 8.250 nan 0.000 0.528 559 D N 1.652 122.054 120.400 0.003 0.000 2.365 559 D HA 0.054 4.690 4.640 -0.006 0.000 0.237 559 D C 0.529 176.903 176.300 0.124 0.000 1.190 559 D CA 0.003 54.042 54.000 0.065 0.000 0.867 559 D CB 0.597 41.466 40.800 0.116 0.000 1.050 559 D HN -0.148 nan 8.370 nan 0.000 0.491 560 R N 3.140 123.639 120.500 -0.003 0.000 2.393 560 R HA 0.069 4.406 4.340 -0.006 0.000 0.244 560 R C 1.064 177.242 176.300 -0.204 0.000 0.920 560 R CA -0.286 55.702 56.100 -0.186 0.000 1.076 560 R CB 0.414 30.500 30.300 -0.357 0.000 1.119 560 R HN 0.472 nan 8.270 nan 0.000 0.524 561 E N 1.022 121.271 120.200 0.081 0.000 2.171 561 E HA -0.208 4.138 4.350 -0.006 0.000 0.197 561 E C 1.682 178.320 176.600 0.064 0.000 0.997 561 E CA 1.097 57.605 56.400 0.181 0.000 0.810 561 E CB -0.084 29.718 29.700 0.170 0.000 0.738 561 E HN 0.528 nan 8.360 nan 0.000 0.467 562 W N -0.250 121.045 121.300 -0.009 0.000 2.392 562 W HA -0.159 4.498 4.660 -0.006 0.000 0.279 562 W C 1.517 177.946 176.519 -0.149 0.000 1.225 562 W CA 0.531 57.856 57.345 -0.033 0.000 1.233 562 W CB -1.401 28.156 29.460 0.161 0.000 1.122 562 W HN -0.008 nan 8.180 nan 0.000 0.561 563 C N 0.746 119.350 119.300 -1.160 0.000 2.466 563 C HA -0.070 4.387 4.460 -0.006 0.000 0.283 563 C C 1.785 176.121 174.990 -1.090 0.000 1.472 563 C CA 0.622 58.793 59.018 -1.412 0.000 1.765 563 C CB -1.975 24.620 27.740 -1.908 0.000 1.724 563 C HN 0.310 nan 8.230 nan 0.000 0.560 564 F N -0.798 119.043 119.950 -0.182 0.000 2.817 564 F HA 0.137 4.660 4.527 -0.006 0.000 0.333 564 F C 1.882 177.633 175.800 -0.082 0.000 1.085 564 F CA 0.335 58.257 58.000 -0.130 0.000 1.170 564 F CB -0.841 38.071 39.000 -0.146 0.000 1.066 564 F HN 0.077 nan 8.300 nan 0.000 0.564 565 T N -2.002 112.583 114.554 0.051 0.000 3.134 565 T HA 0.433 4.780 4.350 -0.006 0.000 0.260 565 T C 1.030 175.711 174.700 -0.032 0.000 1.027 565 T CA 0.027 62.142 62.100 0.025 0.000 0.913 565 T CB -0.290 68.599 68.868 0.034 0.000 1.046 565 T HN 0.115 nan 8.240 nan 0.000 0.553 566 G N 1.840 110.615 108.800 -0.042 0.000 2.634 566 G HA2 0.446 4.403 3.960 -0.006 0.000 0.255 566 G HA3 0.446 4.403 3.960 -0.006 0.000 0.255 566 G C -0.026 174.849 174.900 -0.041 0.000 1.205 566 G CA -0.846 44.214 45.100 -0.067 0.000 0.884 566 G HN 0.720 nan 8.290 nan 0.000 0.549 567 E N -0.168 120.007 120.200 -0.042 0.000 2.409 567 E HA 0.144 4.490 4.350 -0.006 0.000 0.257 567 E C 1.152 177.743 176.600 -0.014 0.000 1.150 567 E CA -0.497 55.889 56.400 -0.024 0.000 0.942 567 E CB 1.074 30.764 29.700 -0.017 0.000 0.979 567 E HN 0.465 nan 8.360 nan 0.000 0.447 568 R N 0.689 121.182 120.500 -0.012 0.000 2.103 568 R HA -0.159 4.177 4.340 -0.006 0.000 0.242 568 R C 1.596 177.889 176.300 -0.012 0.000 1.142 568 R CA 1.776 57.869 56.100 -0.012 0.000 0.960 568 R CB -0.426 29.867 30.300 -0.010 0.000 0.858 568 R HN 0.537 nan 8.270 nan 0.000 0.439 569 N N 0.664 119.360 118.700 -0.007 0.000 2.520 569 N HA -0.095 4.642 4.740 -0.006 0.000 0.185 569 N C 0.594 176.096 175.510 -0.012 0.000 1.068 569 N CA 0.875 53.921 53.050 -0.007 0.000 0.911 569 N CB -0.190 38.300 38.487 0.004 0.000 0.961 569 N HN 0.219 nan 8.380 nan 0.000 0.446 570 N N 0.489 119.184 118.700 -0.009 0.000 2.398 570 N HA -0.044 4.693 4.740 -0.006 0.000 0.188 570 N C 0.159 175.647 175.510 -0.037 0.000 1.122 570 N CA 0.050 53.095 53.050 -0.008 0.000 0.866 570 N CB -0.043 38.456 38.487 0.020 0.000 0.970 570 N HN 0.264 nan 8.380 nan 0.000 0.462 571 Q N 1.297 121.073 119.800 -0.041 0.000 2.263 571 Q HA 0.025 4.362 4.340 -0.006 0.000 0.289 571 Q C -0.390 175.551 176.000 -0.097 0.000 1.061 571 Q CA 0.284 56.057 55.803 -0.049 0.000 0.927 571 Q CB 0.239 28.956 28.738 -0.036 0.000 1.154 571 Q HN 0.069 nan 8.270 nan 0.000 0.378 572 I N 5.759 126.271 120.570 -0.096 0.000 2.428 572 I HA 0.212 4.379 4.170 -0.006 0.000 0.289 572 I C 0.011 176.079 176.117 -0.080 0.000 1.019 572 I CA -0.249 60.960 61.300 -0.153 0.000 1.351 572 I CB 0.240 38.182 38.000 -0.097 0.000 1.412 572 I HN 0.670 nan 8.210 nan 0.000 0.513 573 L N 5.503 126.673 121.223 -0.089 0.000 2.334 573 L HA 0.561 4.897 4.340 -0.006 0.000 0.276 573 L C -0.033 176.839 176.870 0.003 0.000 1.014 573 L CA -0.567 54.254 54.840 -0.031 0.000 0.815 573 L CB 2.050 44.091 42.059 -0.029 0.000 1.268 573 L HN 0.583 nan 8.230 nan 0.000 0.428 574 E N 2.031 122.247 120.200 0.027 0.000 2.246 574 E HA 0.219 4.566 4.350 -0.006 0.000 0.266 574 E C -0.852 175.771 176.600 0.040 0.000 0.880 574 E CA -0.502 55.926 56.400 0.046 0.000 0.762 574 E CB 1.318 31.058 29.700 0.066 0.000 1.180 574 E HN 0.630 nan 8.360 nan 0.000 0.416 575 E N 3.020 123.243 120.200 0.038 0.000 2.328 575 E HA -0.318 4.029 4.350 -0.006 0.000 0.233 575 E C -0.552 176.063 176.600 0.025 0.000 1.219 575 E CA 1.032 57.451 56.400 0.031 0.000 0.717 575 E CB -1.558 28.162 29.700 0.032 0.000 1.210 575 E HN 0.881 nan 8.360 nan 0.000 0.381 576 N N -1.953 116.760 118.700 0.021 0.000 2.800 576 N HA -0.244 4.492 4.740 -0.006 0.000 0.250 576 N C -0.488 175.029 175.510 0.012 0.000 1.078 576 N CA 1.296 54.354 53.050 0.014 0.000 0.804 576 N CB -0.603 37.892 38.487 0.014 0.000 1.135 576 N HN 0.276 nan 8.380 nan 0.000 0.565 577 M N 0.551 120.160 119.600 0.016 0.000 2.465 577 M HA 0.258 4.735 4.480 -0.006 0.000 0.316 577 M C -0.220 176.086 176.300 0.011 0.000 1.121 577 M CA -0.543 54.766 55.300 0.016 0.000 0.934 577 M CB 1.855 34.471 32.600 0.028 0.000 1.692 577 M HN -0.019 nan 8.290 nan 0.000 0.444 578 E N 1.837 122.038 120.200 0.002 0.000 2.406 578 E HA 0.113 4.459 4.350 -0.006 0.000 0.258 578 E C -0.793 175.806 176.600 -0.001 0.000 1.043 578 E CA -0.174 56.221 56.400 -0.009 0.000 0.929 578 E CB 0.567 30.255 29.700 -0.020 0.000 0.969 578 E HN 0.331 nan 8.360 nan 0.000 0.462 579 V N 4.709 124.627 119.914 0.006 0.000 2.529 579 V HA -0.034 4.083 4.120 -0.006 0.000 0.292 579 V C 0.492 176.576 176.094 -0.017 0.000 1.028 579 V CA 0.561 62.876 62.300 0.025 0.000 1.074 579 V CB 0.365 32.219 31.823 0.052 0.000 0.958 579 V HN 0.630 nan 8.190 nan 0.000 0.481 580 E N 4.626 124.797 120.200 -0.049 0.000 2.227 580 E HA 0.563 4.909 4.350 -0.006 0.000 0.268 580 E C -1.172 175.277 176.600 -0.251 0.000 0.907 580 E CA -0.884 55.377 56.400 -0.231 0.000 0.786 580 E CB 2.537 31.979 29.700 -0.430 0.000 1.191 580 E HN 0.364 nan 8.360 nan 0.000 0.411 581 I N 1.446 121.826 120.570 -0.316 0.000 2.493 581 I HA 0.281 4.447 4.170 -0.006 0.000 0.298 581 I C -0.392 175.496 176.117 -0.381 0.000 0.998 581 I CA -0.663 60.554 61.300 -0.137 0.000 1.137 581 I CB 1.140 39.179 38.000 0.066 0.000 1.310 581 I HN 0.474 nan 8.210 nan 0.000 0.445 582 W N 5.292 126.557 121.300 -0.059 0.000 2.291 582 W HA 0.252 4.909 4.660 -0.006 0.000 0.312 582 W C 0.477 176.945 176.519 -0.086 0.000 1.061 582 W CA -0.476 56.821 57.345 -0.080 0.000 1.296 582 W CB 1.676 31.104 29.460 -0.055 0.000 1.223 582 W HN 0.497 nan 8.180 nan 0.000 0.421 583 T N -0.272 114.274 114.554 -0.014 0.000 2.828 583 T HA 0.210 4.556 4.350 -0.006 0.000 0.290 583 T C 1.254 175.956 174.700 0.003 0.000 1.019 583 T CA -0.337 61.735 62.100 -0.047 0.000 1.031 583 T CB 1.521 70.292 68.868 -0.162 0.000 1.001 583 T HN 0.402 nan 8.240 nan 0.000 0.531 584 R N 0.207 120.701 120.500 -0.011 0.000 2.341 584 R HA -0.044 4.293 4.340 -0.006 0.000 0.213 584 R C 1.734 178.027 176.300 -0.011 0.000 1.082 584 R CA 0.814 56.910 56.100 -0.007 0.000 1.017 584 R CB 0.032 30.320 30.300 -0.020 0.000 0.860 584 R HN 0.692 nan 8.270 nan 0.000 0.473 585 E N -1.426 118.759 120.200 -0.025 0.000 2.415 585 E HA 0.060 4.407 4.350 -0.006 0.000 0.197 585 E C 1.127 177.715 176.600 -0.020 0.000 1.007 585 E CA 0.745 57.129 56.400 -0.028 0.000 0.890 585 E CB 1.170 30.841 29.700 -0.047 0.000 0.891 585 E HN 0.500 nan 8.360 nan 0.000 0.496 586 G N 1.612 110.408 108.800 -0.007 0.000 2.284 586 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.201 586 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.201 586 G C 0.105 175.011 174.900 0.009 0.000 0.998 586 G CA -0.348 44.767 45.100 0.025 0.000 0.651 586 G HN 0.189 nan 8.290 nan 0.000 0.489 587 E N 0.922 121.074 120.200 -0.079 0.000 2.354 587 E HA 0.397 4.744 4.350 -0.006 0.000 0.269 587 E C -0.007 176.424 176.600 -0.282 0.000 1.036 587 E CA -0.265 56.038 56.400 -0.162 0.000 0.876 587 E CB 1.115 30.693 29.700 -0.204 0.000 1.009 587 E HN 0.238 nan 8.360 nan 0.000 0.416 588 K N 3.337 123.518 120.400 -0.365 0.000 2.248 588 K HA 0.195 4.511 4.320 -0.006 0.000 0.281 588 K C -0.910 175.368 176.600 -0.536 0.000 1.054 588 K CA -0.216 55.676 56.287 -0.657 0.000 0.903 588 K CB 0.478 32.534 32.500 -0.739 0.000 1.077 588 K HN 0.301 nan 8.250 nan 0.000 0.474 589 K N 3.568 123.611 120.400 -0.594 0.000 2.427 589 K HA 0.277 4.593 4.320 -0.006 0.000 0.252 589 K C -1.066 175.344 176.600 -0.318 0.000 0.931 589 K CA -0.912 55.069 56.287 -0.510 0.000 0.793 589 K CB 2.262 34.204 32.500 -0.931 0.000 1.211 589 K HN 0.379 nan 8.250 nan 0.000 0.426 590 K N 1.938 122.237 120.400 -0.169 0.000 2.339 590 K HA 0.105 4.421 4.320 -0.006 0.000 0.286 590 K C -0.197 176.461 176.600 0.097 0.000 1.050 590 K CA -0.634 55.615 56.287 -0.063 0.000 0.956 590 K CB 0.465 32.928 32.500 -0.061 0.000 0.990 590 K HN 0.270 nan 8.250 nan 0.000 0.475 591 L N 4.358 125.629 121.223 0.080 0.000 2.565 591 L HA 0.005 4.341 4.340 -0.006 0.000 0.275 591 L C -0.104 176.780 176.870 0.022 0.000 1.137 591 L CA 1.125 56.006 54.840 0.067 0.000 0.915 591 L CB -0.399 41.681 42.059 0.035 0.000 1.232 591 L HN 0.558 nan 8.230 nan 0.000 0.473 592 R N 6.416 126.915 120.500 -0.002 0.000 2.818 592 R HA 0.366 4.702 4.340 -0.006 0.000 0.258 592 R C -2.760 173.524 176.300 -0.028 0.000 1.797 592 R CA -1.364 54.735 56.100 -0.002 0.000 1.532 592 R CB 1.002 31.311 30.300 0.016 0.000 1.413 592 R HN 0.394 nan 8.270 nan 0.000 0.622 593 P HA 0.070 nan 4.420 nan 0.000 0.275 593 P C -0.162 177.213 177.300 0.124 0.000 1.228 593 P CA -0.225 62.933 63.100 0.096 0.000 0.786 593 P CB 1.394 33.295 31.700 0.336 0.000 0.927 594 K N 1.839 122.286 120.400 0.079 0.000 2.097 594 K HA -0.061 4.256 4.320 -0.006 0.000 0.206 594 K C 0.166 176.481 176.600 -0.475 0.000 1.049 594 K CA 1.369 57.418 56.287 -0.396 0.000 0.933 594 K CB 0.102 32.017 32.500 -0.973 0.000 0.717 594 K HN 0.537 nan 8.250 nan 0.000 0.442 595 W N 1.025 122.539 121.300 0.357 0.000 2.656 595 W HA 0.360 5.016 4.660 -0.006 0.000 0.327 595 W C -0.951 175.839 176.519 0.452 0.000 1.041 595 W CA -0.881 56.672 57.345 0.346 0.000 1.229 595 W CB 0.708 30.242 29.460 0.123 0.000 1.397 595 W HN -0.138 nan 8.180 nan 0.000 0.479 596 L N 3.346 124.945 121.223 0.627 0.000 2.282 596 L HA 0.321 4.658 4.340 -0.006 0.000 0.288 596 L C -0.119 176.992 176.870 0.402 0.000 1.033 596 L CA -0.054 55.081 54.840 0.491 0.000 0.807 596 L CB 1.156 43.432 42.059 0.361 0.000 1.209 596 L HN 0.254 nan 8.230 nan 0.000 0.423 597 D N 2.300 122.869 120.400 0.280 0.000 2.542 597 D HA 0.313 4.949 4.640 -0.006 0.000 0.252 597 D C 0.545 176.606 176.300 -0.399 0.000 1.222 597 D CA -0.385 53.607 54.000 -0.014 0.000 0.895 597 D CB 2.299 43.170 40.800 0.118 0.000 1.207 597 D HN 0.557 nan 8.370 nan 0.000 0.558 598 A N 4.222 126.680 122.820 -0.603 0.000 2.131 598 A HA -0.166 4.150 4.320 -0.006 0.000 0.220 598 A C 1.913 179.025 177.584 -0.786 0.000 1.158 598 A CA 1.044 52.386 52.037 -1.157 0.000 0.665 598 A CB -0.169 18.482 19.000 -0.581 0.000 0.795 598 A HN 0.620 nan 8.150 nan 0.000 0.460 599 R N -0.540 119.685 120.500 -0.459 0.000 2.193 599 R HA -0.089 4.248 4.340 -0.006 0.000 0.229 599 R C 1.798 177.929 176.300 -0.283 0.000 1.110 599 R CA 1.445 57.367 56.100 -0.295 0.000 0.988 599 R CB -0.414 29.770 30.300 -0.194 0.000 0.871 599 R HN 0.613 nan 8.270 nan 0.000 0.458 600 V N -1.929 117.750 119.914 -0.392 0.000 3.608 600 V HA 0.035 4.151 4.120 -0.006 0.000 0.269 600 V C 1.061 177.049 176.094 -0.177 0.000 1.245 600 V CA 0.579 62.658 62.300 -0.369 0.000 1.138 600 V CB -0.501 30.826 31.823 -0.826 0.000 0.841 600 V HN 0.436 nan 8.190 nan 0.000 0.451 601 Y N -2.164 118.064 120.300 -0.120 0.000 2.476 601 Y HA 0.790 5.336 4.550 -0.006 0.000 0.261 601 Y C 2.064 177.965 175.900 0.001 0.000 1.077 601 Y CA 0.287 58.374 58.100 -0.021 0.000 1.240 601 Y CB -0.181 38.280 38.460 0.001 0.000 1.317 601 Y HN 0.072 nan 8.280 nan 0.000 0.540 602 A N 1.138 123.920 122.820 -0.064 0.000 1.835 602 A HA -0.140 4.176 4.320 -0.006 0.000 0.215 602 A C 0.924 178.534 177.584 0.044 0.000 1.199 602 A CA 1.540 53.585 52.037 0.013 0.000 0.615 602 A CB -0.754 18.180 19.000 -0.111 0.000 0.838 602 A HN 0.515 nan 8.150 nan 0.000 0.444 603 D N -0.608 119.797 120.400 0.008 0.000 2.351 603 D HA 0.203 4.840 4.640 -0.006 0.000 0.251 603 D C -1.772 174.560 176.300 0.054 0.000 1.137 603 D CA -1.659 52.356 54.000 0.025 0.000 0.879 603 D CB 1.269 42.073 40.800 0.006 0.000 1.181 603 D HN -0.037 nan 8.370 nan 0.000 0.448 604 P HA -0.140 nan 4.420 nan 0.000 0.218 604 P C 1.628 178.972 177.300 0.073 0.000 1.148 604 P CA 1.212 64.354 63.100 0.070 0.000 0.822 604 P CB 0.168 31.900 31.700 0.054 0.000 0.784 605 M N -1.200 118.435 119.600 0.057 0.000 2.175 605 M HA -0.020 4.456 4.480 -0.006 0.000 0.264 605 M C 2.121 178.465 176.300 0.074 0.000 1.063 605 M CA 1.690 57.025 55.300 0.058 0.000 1.119 605 M CB -1.814 30.810 32.600 0.041 0.000 1.377 605 M HN -0.092 nan 8.290 nan 0.000 0.415 606 A N 0.486 123.345 122.820 0.065 0.000 1.898 606 A HA -0.126 4.190 4.320 -0.006 0.000 0.216 606 A C 2.216 179.881 177.584 0.135 0.000 1.181 606 A CA 1.176 53.254 52.037 0.069 0.000 0.620 606 A CB -0.856 18.151 19.000 0.011 0.000 0.819 606 A HN 0.384 nan 8.150 nan 0.000 0.442 607 L N -0.248 121.066 121.223 0.152 0.000 2.012 607 L HA -0.157 4.179 4.340 -0.006 0.000 0.210 607 L C 2.144 179.149 176.870 0.225 0.000 1.073 607 L CA 2.053 57.032 54.840 0.231 0.000 0.748 607 L CB -0.598 41.583 42.059 0.203 0.000 0.891 607 L HN 0.166 nan 8.230 nan 0.000 0.431 608 K N -0.033 120.462 120.400 0.158 0.000 2.044 608 K HA -0.188 4.128 4.320 -0.006 0.000 0.210 608 K C 1.891 178.582 176.600 0.151 0.000 1.049 608 K CA 1.736 58.104 56.287 0.134 0.000 0.927 608 K CB -0.853 31.706 32.500 0.098 0.000 0.713 608 K HN 0.399 nan 8.250 nan 0.000 0.443 609 D N 0.038 120.536 120.400 0.163 0.000 2.097 609 D HA -0.146 4.491 4.640 -0.006 0.000 0.195 609 D C 1.740 178.197 176.300 0.263 0.000 0.989 609 D CA 0.740 54.850 54.000 0.183 0.000 0.827 609 D CB -0.351 40.544 40.800 0.159 0.000 0.966 609 D HN 0.086 nan 8.370 nan 0.000 0.456 610 F N 1.586 121.602 119.950 0.110 0.000 2.216 610 F HA -0.083 4.440 4.527 -0.006 0.000 0.300 610 F C 1.960 177.855 175.800 0.158 0.000 1.085 610 F CA 1.168 59.244 58.000 0.126 0.000 1.326 610 F CB 0.008 39.064 39.000 0.094 0.000 1.027 610 F HN -0.163 nan 8.300 nan 0.000 0.497 611 K N -0.068 120.400 120.400 0.113 0.000 2.057 611 K HA -0.167 4.150 4.320 -0.006 0.000 0.207 611 K C 1.999 178.615 176.600 0.027 0.000 1.049 611 K CA 1.558 57.863 56.287 0.030 0.000 0.931 611 K CB -0.210 32.355 32.500 0.108 0.000 0.714 611 K HN 0.175 nan 8.250 nan 0.000 0.440 612 E N 0.374 120.625 120.200 0.084 0.000 2.085 612 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 612 E C 1.876 178.510 176.600 0.058 0.000 0.994 612 E CA 1.078 57.526 56.400 0.079 0.000 0.801 612 E CB -0.329 29.436 29.700 0.109 0.000 0.743 612 E HN 0.272 nan 8.360 nan 0.000 0.453 613 F N 1.686 121.593 119.950 -0.072 0.000 2.075 613 F HA -0.195 4.328 4.527 -0.006 0.000 0.297 613 F C 2.373 178.016 175.800 -0.262 0.000 1.113 613 F CA 1.760 59.686 58.000 -0.123 0.000 1.218 613 F CB -0.367 38.601 39.000 -0.053 0.000 0.984 613 F HN -0.001 nan 8.300 nan 0.000 0.472 614 A N -0.612 122.035 122.820 -0.288 0.000 1.948 614 A HA -0.216 4.101 4.320 -0.006 0.000 0.220 614 A C 2.307 179.813 177.584 -0.131 0.000 1.177 614 A CA 2.135 53.917 52.037 -0.424 0.000 0.636 614 A CB -1.297 17.394 19.000 -0.515 0.000 0.815 614 A HN 0.460 nan 8.150 nan 0.000 0.449 615 S N -1.918 113.739 115.700 -0.071 0.000 2.423 615 S HA 0.222 4.688 4.470 -0.006 0.000 0.231 615 S C 1.558 176.122 174.600 -0.060 0.000 1.014 615 S CA 1.298 59.494 58.200 -0.007 0.000 0.965 615 S CB -0.235 62.979 63.200 0.024 0.000 0.785 615 S HN 1.753 nan 8.310 nan 0.000 0.495 616 G N 1.008 109.711 108.800 -0.162 0.000 2.141 616 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.231 616 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.231 616 G C 0.624 175.455 174.900 -0.116 0.000 0.984 616 G CA 0.122 45.111 45.100 -0.186 0.000 0.660 616 G HN 0.469 nan 8.290 nan 0.000 0.525 617 R N -0.391 120.065 120.500 -0.073 0.000 2.317 617 R HA 0.242 4.578 4.340 -0.006 0.000 0.208 617 R C 1.110 177.419 176.300 0.014 0.000 0.914 617 R CA 0.425 56.516 56.100 -0.015 0.000 1.060 617 R CB 0.352 30.659 30.300 0.013 0.000 1.015 617 R HN 0.338 nan 8.270 nan 0.000 0.498 618 K N 0.000 120.394 120.400 -0.011 0.000 2.780 618 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 618 K CA 0.000 56.337 56.287 0.083 0.000 0.838 618 K CB 0.000 32.640 32.500 0.233 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543