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 2rgn_1_E DATA FIRST_RESID 150 DATA SEQUENCE EEEQKKKALE RSMYVLSELV ETEKMYVDDL GQIVEGYMAT MAAQGVPESL DATA SEQUENCE RGRDRIVFGN IQQIYEWHRD YFLQELQRCL KDPDWLAQLF IKHERRLHMY DATA SEQUENCE VVYCQNKPKS EHVVSEFGDS YFEELRQQLG HRLQLNDLLI KPVQRIMKYQ DATA SEQUENCE LLLKDFLKYY NRAGMDTADL EQAVEVMCFV PKRCNDMMTL GRLRGFEGKL DATA SEQUENCE TAQGKLLGQD TFWVTEPXXX XXXXSRGRER RVFLFEQIII FSEALGXXXX DATA SEQUENCE XXXXPGYVYK NSIKVSCLGL EGNLQGDPCR FALTSRGPEG GIQRYVLQAA DATA SEQUENCE DPAISQAWIK HVAQILESQR DFLNALQSPI EYQRRESQTN S 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 150 E HA 0.000 nan 4.350 nan 0.000 0.291 150 E C 0.000 176.593 176.600 -0.012 0.000 1.382 150 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 150 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 151 E N 1.532 121.726 120.200 -0.011 0.000 2.162 151 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 151 E C 0.763 177.354 176.600 -0.014 0.000 0.953 151 E CA 0.664 57.057 56.400 -0.012 0.000 0.849 151 E CB 0.315 30.010 29.700 -0.009 0.000 0.810 151 E HN 0.139 nan 8.360 nan 0.000 0.470 152 E N 0.760 120.953 120.200 -0.012 0.000 2.416 152 E HA -0.021 4.329 4.350 -0.000 0.000 0.189 152 E C 0.947 177.539 176.600 -0.013 0.000 1.091 152 E CA 0.056 56.449 56.400 -0.011 0.000 0.889 152 E CB 0.095 29.790 29.700 -0.008 0.000 1.015 152 E HN 0.285 nan 8.360 nan 0.000 0.479 153 Q N -0.207 119.583 119.800 -0.016 0.000 2.396 153 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 153 Q C 1.433 177.417 176.000 -0.027 0.000 0.906 153 Q CA 0.351 56.141 55.803 -0.021 0.000 0.927 153 Q CB 0.433 29.158 28.738 -0.023 0.000 1.069 153 Q HN 0.085 nan 8.270 nan 0.000 0.523 154 K N 0.218 120.600 120.400 -0.030 0.000 2.305 154 K HA 0.033 4.353 4.320 -0.000 0.000 0.199 154 K C 1.658 178.230 176.600 -0.047 0.000 1.047 154 K CA 0.391 56.652 56.287 -0.043 0.000 0.976 154 K CB 0.317 32.793 32.500 -0.041 0.000 0.765 154 K HN -0.025 nan 8.250 nan 0.000 0.474 155 K N 1.392 121.773 120.400 -0.031 0.000 2.057 155 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 155 K C 1.685 178.275 176.600 -0.018 0.000 1.050 155 K CA 1.203 57.474 56.287 -0.027 0.000 0.935 155 K CB 0.009 32.499 32.500 -0.016 0.000 0.715 155 K HN 0.124 nan 8.250 nan 0.000 0.439 156 K N 0.530 120.928 120.400 -0.005 0.000 2.432 156 K HA 0.058 4.378 4.320 -0.000 0.000 0.196 156 K C 2.024 178.650 176.600 0.042 0.000 1.038 156 K CA 0.585 56.885 56.287 0.021 0.000 0.986 156 K CB 0.100 32.612 32.500 0.020 0.000 0.782 156 K HN 0.067 nan 8.250 nan 0.000 0.485 157 A N 1.422 124.246 122.820 0.006 0.000 1.872 157 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 157 A C 2.044 179.609 177.584 -0.031 0.000 1.187 157 A CA 0.941 52.989 52.037 0.018 0.000 0.614 157 A CB -0.414 18.553 19.000 -0.055 0.000 0.826 157 A HN 0.106 nan 8.150 nan 0.000 0.442 158 L N -0.774 120.387 121.223 -0.104 0.000 1.973 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 158 L C 2.676 179.478 176.870 -0.113 0.000 1.073 158 L CA 1.797 56.538 54.840 -0.166 0.000 0.746 158 L CB -0.741 41.234 42.059 -0.141 0.000 0.891 158 L HN 0.444 nan 8.230 nan 0.000 0.433 159 E N -0.122 120.045 120.200 -0.055 0.000 2.130 159 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 159 E C 2.297 178.899 176.600 0.004 0.000 0.998 159 E CA 1.194 57.572 56.400 -0.036 0.000 0.806 159 E CB -0.058 29.637 29.700 -0.009 0.000 0.738 159 E HN 0.355 nan 8.360 nan 0.000 0.459 160 R N 0.236 120.761 120.500 0.042 0.000 2.120 160 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 160 R C 2.496 178.690 176.300 -0.176 0.000 1.123 160 R CA 1.209 57.338 56.100 0.049 0.000 0.975 160 R CB -0.088 30.301 30.300 0.149 0.000 0.866 160 R HN 0.029 nan 8.270 nan 0.000 0.446 161 S N 0.612 116.142 115.700 -0.283 0.000 2.355 161 S HA -0.085 4.385 4.470 -0.000 0.000 0.222 161 S C 1.880 176.437 174.600 -0.073 0.000 1.031 161 S CA 1.052 59.004 58.200 -0.413 0.000 0.993 161 S CB -0.036 62.769 63.200 -0.659 0.000 0.859 161 S HN 0.169 nan 8.310 nan 0.000 0.453 162 M N 0.298 119.879 119.600 -0.033 0.000 2.202 162 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 162 M C 1.696 178.015 176.300 0.032 0.000 1.063 162 M CA 1.244 56.561 55.300 0.030 0.000 1.097 162 M CB -1.460 31.108 32.600 -0.054 0.000 1.382 162 M HN 0.366 nan 8.290 nan 0.000 0.413 163 Y N -0.144 120.150 120.300 -0.010 0.000 2.181 163 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 163 Y C 2.470 178.379 175.900 0.014 0.000 1.146 163 Y CA 1.041 59.136 58.100 -0.008 0.000 1.164 163 Y CB -0.076 38.362 38.460 -0.036 0.000 0.982 163 Y HN -0.047 nan 8.280 nan 0.000 0.515 164 V N -0.609 119.413 119.914 0.181 0.000 2.323 164 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 164 V C 2.124 178.349 176.094 0.219 0.000 1.041 164 V CA 1.417 63.816 62.300 0.165 0.000 1.025 164 V CB -0.732 31.171 31.823 0.133 0.000 0.656 164 V HN 0.321 nan 8.190 nan 0.000 0.451 165 L N 0.386 121.805 121.223 0.326 0.000 2.046 165 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 165 L C 2.383 179.327 176.870 0.123 0.000 1.077 165 L CA 2.098 57.069 54.840 0.218 0.000 0.747 165 L CB -0.749 41.496 42.059 0.310 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 S N -0.941 114.829 115.700 0.116 0.000 2.481 166 S HA -0.130 4.339 4.470 -0.000 0.000 0.231 166 S C 1.776 176.426 174.600 0.084 0.000 0.996 166 S CA 0.886 59.130 58.200 0.073 0.000 0.942 166 S CB -0.177 63.046 63.200 0.038 0.000 0.768 166 S HN 0.552 nan 8.310 nan 0.000 0.520 167 E N 0.948 121.211 120.200 0.106 0.000 2.028 167 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 167 E C 2.070 178.711 176.600 0.069 0.000 0.984 167 E CA 0.734 57.186 56.400 0.087 0.000 0.800 167 E CB -0.145 29.604 29.700 0.083 0.000 0.758 167 E HN 0.291 nan 8.360 nan 0.000 0.448 168 L N 0.966 122.236 121.223 0.078 0.000 1.978 168 L HA -0.219 4.121 4.340 -0.000 0.000 0.218 168 L C 2.325 179.250 176.870 0.091 0.000 1.075 168 L CA 1.706 56.601 54.840 0.092 0.000 0.767 168 L CB -0.876 41.258 42.059 0.124 0.000 0.890 168 L HN 0.063 nan 8.230 nan 0.000 0.434 169 V N -0.231 119.721 119.914 0.063 0.000 2.332 169 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 169 V C 2.567 178.685 176.094 0.040 0.000 1.055 169 V CA 1.995 64.313 62.300 0.029 0.000 1.038 169 V CB -0.707 31.117 31.823 0.002 0.000 0.651 169 V HN 0.497 nan 8.190 nan 0.000 0.450 170 E N 0.143 120.372 120.200 0.047 0.000 2.371 170 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 170 E C 2.314 178.950 176.600 0.060 0.000 1.012 170 E CA 1.411 57.840 56.400 0.048 0.000 0.860 170 E CB -0.072 29.655 29.700 0.046 0.000 0.811 170 E HN 0.837 nan 8.360 nan 0.000 0.502 171 T N -1.010 113.583 114.554 0.065 0.000 2.937 171 T HA -0.062 4.288 4.350 -0.000 0.000 0.260 171 T C 1.836 176.609 174.700 0.122 0.000 1.051 171 T CA 0.818 62.958 62.100 0.067 0.000 1.141 171 T CB -0.030 68.852 68.868 0.022 0.000 0.879 171 T HN -0.064 nan 8.240 nan 0.000 0.459 172 E N 1.816 122.104 120.200 0.147 0.000 2.209 172 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 172 E C 2.066 178.804 176.600 0.230 0.000 0.993 172 E CA 1.240 57.793 56.400 0.256 0.000 0.819 172 E CB -0.237 29.611 29.700 0.247 0.000 0.745 172 E HN 0.536 nan 8.360 nan 0.000 0.477 173 K N -0.486 119.995 120.400 0.135 0.000 1.991 173 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 173 K C 2.254 178.915 176.600 0.102 0.000 1.045 173 K CA 1.465 57.811 56.287 0.098 0.000 0.937 173 K CB -0.261 32.274 32.500 0.058 0.000 0.720 173 K HN 0.216 nan 8.250 nan 0.000 0.438 174 M N 0.205 119.863 119.600 0.098 0.000 2.267 174 M HA -0.216 4.263 4.480 -0.000 0.000 0.263 174 M C 2.025 178.390 176.300 0.109 0.000 1.063 174 M CA 1.450 56.799 55.300 0.081 0.000 1.090 174 M CB -0.083 32.557 32.600 0.067 0.000 1.392 174 M HN 0.183 nan 8.290 nan 0.000 0.422 175 Y N -0.110 120.200 120.300 0.017 0.000 2.184 175 Y HA -0.154 4.395 4.550 -0.000 0.000 0.290 175 Y C 1.844 177.759 175.900 0.024 0.000 1.129 175 Y CA 1.531 59.633 58.100 0.004 0.000 1.144 175 Y CB -0.682 37.779 38.460 0.001 0.000 0.995 175 Y HN -0.043 nan 8.280 nan 0.000 0.513 176 V N 0.678 120.551 119.914 -0.069 0.000 2.255 176 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 176 V C 1.966 178.041 176.094 -0.030 0.000 1.051 176 V CA 2.536 64.804 62.300 -0.054 0.000 1.018 176 V CB -0.692 31.197 31.823 0.111 0.000 0.641 176 V HN 0.351 nan 8.190 nan 0.000 0.445 177 D N -0.903 119.495 120.400 -0.004 0.000 2.269 177 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 177 D C 1.700 177.938 176.300 -0.104 0.000 0.963 177 D CA 0.622 54.610 54.000 -0.020 0.000 0.864 177 D CB -0.080 40.730 40.800 0.018 0.000 0.936 177 D HN 0.413 nan 8.370 nan 0.000 0.505 178 D N -0.746 119.583 120.400 -0.119 0.000 2.149 178 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 178 D C 1.986 178.145 176.300 -0.235 0.000 0.972 178 D CA 0.481 54.396 54.000 -0.142 0.000 0.835 178 D CB 0.023 40.789 40.800 -0.056 0.000 0.966 178 D HN 0.254 nan 8.370 nan 0.000 0.476 179 L N -0.064 120.937 121.223 -0.370 0.000 2.156 179 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 179 L C 2.413 178.841 176.870 -0.738 0.000 1.095 179 L CA 1.044 55.584 54.840 -0.498 0.000 0.770 179 L CB -0.516 41.207 42.059 -0.560 0.000 0.914 179 L HN 0.085 nan 8.230 nan 0.000 0.439 180 G N -0.832 107.512 108.800 -0.761 0.000 2.470 180 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 180 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 180 G C 1.495 176.243 174.900 -0.254 0.000 1.121 180 G CA 0.220 44.938 45.100 -0.636 0.000 0.766 180 G HN 0.400 nan 8.290 nan 0.000 0.553 181 Q N -0.475 119.215 119.800 -0.184 0.000 2.123 181 Q HA 0.038 4.378 4.340 -0.000 0.000 0.199 181 Q C 2.540 178.590 176.000 0.085 0.000 0.966 181 Q CA 0.550 56.324 55.803 -0.048 0.000 0.845 181 Q CB -0.067 28.520 28.738 -0.252 0.000 0.907 181 Q HN 0.384 nan 8.270 nan 0.000 0.439 182 I N 0.058 120.615 120.570 -0.023 0.000 2.163 182 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 182 I C 2.293 178.455 176.117 0.075 0.000 1.081 182 I CA 1.151 62.505 61.300 0.090 0.000 1.353 182 I CB -0.846 37.152 38.000 -0.004 0.000 1.054 182 I HN 0.065 nan 8.210 nan 0.000 0.407 183 V N 0.655 120.497 119.914 -0.120 0.000 2.255 183 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 183 V C 1.928 178.008 176.094 -0.024 0.000 1.038 183 V CA 1.608 63.854 62.300 -0.091 0.000 1.008 183 V CB -0.543 31.201 31.823 -0.132 0.000 0.645 183 V HN 0.377 nan 8.190 nan 0.000 0.449 184 E N -0.544 119.648 120.200 -0.014 0.000 2.463 184 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 184 E C 1.650 178.270 176.600 0.033 0.000 1.041 184 E CA 0.439 56.861 56.400 0.036 0.000 0.879 184 E CB 0.517 30.265 29.700 0.080 0.000 0.997 184 E HN 0.616 nan 8.360 nan 0.000 0.478 185 G N -0.016 108.819 108.800 0.058 0.000 2.764 185 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 185 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 185 G C 0.900 175.822 174.900 0.037 0.000 1.304 185 G CA -0.066 45.067 45.100 0.055 0.000 0.847 185 G HN 0.123 nan 8.290 nan 0.000 0.610 186 Y N 0.295 120.650 120.300 0.091 0.000 2.263 186 Y HA 0.174 4.723 4.550 -0.000 0.000 0.292 186 Y C 2.934 178.848 175.900 0.023 0.000 1.130 186 Y CA 1.278 59.465 58.100 0.145 0.000 1.179 186 Y CB 0.002 38.651 38.460 0.315 0.000 0.998 186 Y HN 0.085 nan 8.280 nan 0.000 0.532 187 M N -1.454 118.133 119.600 -0.022 0.000 2.334 187 M HA -0.024 4.456 4.480 -0.000 0.000 0.266 187 M C 2.322 178.566 176.300 -0.093 0.000 1.082 187 M CA 1.102 56.243 55.300 -0.266 0.000 1.141 187 M CB -0.011 32.314 32.600 -0.457 0.000 1.380 187 M HN 0.259 nan 8.290 nan 0.000 0.440 188 A N -0.365 122.436 122.820 -0.032 0.000 1.897 188 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 188 A C 2.129 179.714 177.584 0.001 0.000 1.181 188 A CA 1.968 53.999 52.037 -0.010 0.000 0.620 188 A CB -1.028 17.974 19.000 0.004 0.000 0.821 188 A HN 0.402 nan 8.150 nan 0.000 0.443 189 T N 0.610 115.167 114.554 0.005 0.000 2.821 189 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 189 T C 1.903 176.629 174.700 0.044 0.000 1.046 189 T CA 1.781 63.884 62.100 0.006 0.000 1.139 189 T CB -0.365 68.485 68.868 -0.030 0.000 0.871 189 T HN 0.716 nan 8.240 nan 0.000 0.454 190 M N 0.542 120.192 119.600 0.083 0.000 2.558 190 M HA 0.389 4.869 4.480 -0.000 0.000 0.255 190 M C 2.165 178.512 176.300 0.080 0.000 1.113 190 M CA 0.795 56.178 55.300 0.138 0.000 1.097 190 M CB -0.121 32.639 32.600 0.266 0.000 1.426 190 M HN 0.125 nan 8.290 nan 0.000 0.488 191 A N 0.778 123.618 122.820 0.034 0.000 1.935 191 A HA 0.336 4.656 4.320 -0.000 0.000 0.214 191 A C 2.349 179.944 177.584 0.019 0.000 1.178 191 A CA 1.224 53.271 52.037 0.017 0.000 0.640 191 A CB -0.739 18.259 19.000 -0.003 0.000 0.825 191 A HN 0.644 nan 8.150 nan 0.000 0.447 192 A N -0.598 122.234 122.820 0.019 0.000 1.874 192 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 192 A C 2.150 179.746 177.584 0.020 0.000 1.189 192 A CA 1.397 53.443 52.037 0.015 0.000 0.615 192 A CB -0.480 18.525 19.000 0.009 0.000 0.830 192 A HN 0.574 nan 8.150 nan 0.000 0.443 193 Q N -1.098 118.721 119.800 0.032 0.000 1.994 193 Q HA 0.303 4.643 4.340 -0.000 0.000 0.198 193 Q C 0.843 176.868 176.000 0.043 0.000 0.976 193 Q CA 0.871 56.697 55.803 0.039 0.000 0.828 193 Q CB -0.066 28.706 28.738 0.056 0.000 0.894 193 Q HN 0.717 nan 8.270 nan 0.000 0.432 194 G N -0.879 107.955 108.800 0.057 0.000 2.337 194 G HA2 0.142 4.102 3.960 -0.000 0.000 0.310 194 G HA3 0.142 4.102 3.960 -0.000 0.000 0.310 194 G C -1.544 173.381 174.900 0.042 0.000 1.534 194 G CA -0.969 44.154 45.100 0.039 0.000 0.982 194 G HN 0.022 nan 8.290 nan 0.000 0.672 195 V N 1.721 121.635 119.914 0.001 0.000 2.432 195 V HA 0.495 4.615 4.120 -0.000 0.000 0.275 195 V C -1.535 174.489 176.094 -0.116 0.000 1.043 195 V CA -1.195 61.081 62.300 -0.040 0.000 0.925 195 V CB 1.071 32.873 31.823 -0.035 0.000 0.985 195 V HN 0.663 nan 8.190 nan 0.000 0.466 196 P HA 0.207 nan 4.420 nan 0.000 0.269 196 P C 0.594 177.746 177.300 -0.247 0.000 1.209 196 P CA -0.232 62.678 63.100 -0.316 0.000 0.776 196 P CB 0.832 32.152 31.700 -0.633 0.000 0.876 197 E N 0.396 120.481 120.200 -0.191 0.000 2.204 197 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 197 E C 1.681 178.157 176.600 -0.206 0.000 0.989 197 E CA 1.380 57.687 56.400 -0.155 0.000 0.824 197 E CB -0.106 29.534 29.700 -0.099 0.000 0.756 197 E HN 0.514 nan 8.360 nan 0.000 0.477 198 S N 0.250 115.790 115.700 -0.268 0.000 2.428 198 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 198 S C 1.566 175.706 174.600 -0.767 0.000 1.014 198 S CA 0.621 58.576 58.200 -0.408 0.000 0.957 198 S CB 0.059 63.097 63.200 -0.270 0.000 0.784 198 S HN 0.068 nan 8.310 nan 0.000 0.499 199 L N 0.744 121.630 121.223 -0.563 0.000 2.728 199 L HA 0.434 4.774 4.340 -0.000 0.000 0.238 199 L C 2.279 178.981 176.870 -0.280 0.000 1.143 199 L CA 0.062 54.602 54.840 -0.500 0.000 0.937 199 L CB -0.176 41.646 42.059 -0.394 0.000 1.225 199 L HN 0.134 nan 8.230 nan 0.000 0.507 200 R N 0.445 120.802 120.500 -0.238 0.000 2.075 200 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 200 R C 1.926 178.173 176.300 -0.089 0.000 1.126 200 R CA 1.374 57.395 56.100 -0.132 0.000 0.963 200 R CB -0.454 29.780 30.300 -0.110 0.000 0.858 200 R HN 0.400 nan 8.270 nan 0.000 0.435 201 G N -0.031 108.707 108.800 -0.103 0.000 2.598 201 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.215 201 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.215 201 G C 1.059 175.943 174.900 -0.026 0.000 1.131 201 G CA 0.014 45.083 45.100 -0.053 0.000 0.785 201 G HN 0.281 nan 8.290 nan 0.000 0.539 202 R N -0.338 120.134 120.500 -0.046 0.000 2.642 202 R HA 0.140 4.480 4.340 -0.000 0.000 0.435 202 R C 0.678 177.013 176.300 0.058 0.000 1.046 202 R CA -0.049 56.060 56.100 0.015 0.000 1.103 202 R CB 0.357 30.678 30.300 0.035 0.000 1.425 202 R HN 0.167 nan 8.270 nan 0.000 0.586 203 D N 1.763 122.200 120.400 0.060 0.000 2.106 203 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 203 D C 1.727 178.180 176.300 0.254 0.000 0.997 203 D CA 1.634 55.723 54.000 0.150 0.000 0.834 203 D CB 0.479 41.339 40.800 0.098 0.000 0.956 203 D HN 0.005 nan 8.370 nan 0.000 0.448 204 R N 0.051 120.658 120.500 0.178 0.000 2.090 204 R HA 0.045 4.385 4.340 -0.000 0.000 0.228 204 R C 2.615 179.034 176.300 0.197 0.000 1.110 204 R CA 0.462 56.682 56.100 0.201 0.000 0.973 204 R CB -0.750 29.622 30.300 0.120 0.000 0.869 204 R HN 0.420 nan 8.270 nan 0.000 0.440 205 I N 0.948 121.596 120.570 0.131 0.000 2.530 205 I HA -0.239 3.931 4.170 -0.000 0.000 0.257 205 I C 2.194 178.340 176.117 0.048 0.000 1.179 205 I CA 0.954 62.305 61.300 0.085 0.000 1.440 205 I CB -0.347 37.700 38.000 0.078 0.000 1.087 205 I HN -0.111 nan 8.210 nan 0.000 0.440 206 V N 0.558 120.504 119.914 0.053 0.000 2.270 206 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 206 V C 1.848 177.789 176.094 -0.255 0.000 1.043 206 V CA 1.996 64.200 62.300 -0.160 0.000 1.014 206 V CB -0.593 31.039 31.823 -0.319 0.000 0.645 206 V HN 0.276 nan 8.190 nan 0.000 0.447 207 F N 0.307 120.294 119.950 0.061 0.000 2.765 207 F HA 0.471 4.997 4.527 -0.000 0.000 0.302 207 F C 1.777 177.670 175.800 0.155 0.000 1.111 207 F CA 0.431 58.487 58.000 0.093 0.000 1.359 207 F CB -0.808 38.245 39.000 0.088 0.000 1.097 207 F HN 0.273 nan 8.300 nan 0.000 0.577 208 G N 2.235 111.168 108.800 0.221 0.000 2.632 208 G HA2 -0.443 3.517 3.960 -0.000 0.000 0.322 208 G HA3 -0.443 3.517 3.960 -0.000 0.000 0.322 208 G C 0.886 175.934 174.900 0.246 0.000 1.326 208 G CA 0.655 45.863 45.100 0.180 0.000 0.986 208 G HN 0.478 nan 8.290 nan 0.000 0.541 209 N N 0.738 119.609 118.700 0.285 0.000 2.322 209 N HA 0.181 4.921 4.740 -0.000 0.000 0.216 209 N C 1.698 177.308 175.510 0.166 0.000 1.144 209 N CA 0.550 53.718 53.050 0.196 0.000 0.830 209 N CB 0.451 39.027 38.487 0.148 0.000 1.034 209 N HN 0.500 nan 8.380 nan 0.000 0.484 210 I N 0.971 121.674 120.570 0.221 0.000 2.567 210 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 210 I C 2.436 178.610 176.117 0.094 0.000 1.184 210 I CA 1.222 62.567 61.300 0.075 0.000 1.451 210 I CB -0.086 37.999 38.000 0.142 0.000 1.089 210 I HN 0.252 nan 8.210 nan 0.000 0.441 211 Q N -0.354 119.524 119.800 0.131 0.000 2.123 211 Q HA -0.256 4.084 4.340 -0.000 0.000 0.199 211 Q C 2.239 178.327 176.000 0.148 0.000 0.966 211 Q CA 1.545 57.440 55.803 0.152 0.000 0.845 211 Q CB -0.156 28.647 28.738 0.108 0.000 0.907 211 Q HN 0.676 nan 8.270 nan 0.000 0.439 212 Q N 0.302 120.164 119.800 0.103 0.000 2.084 212 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 212 Q C 1.890 177.962 176.000 0.120 0.000 0.978 212 Q CA 1.488 57.342 55.803 0.084 0.000 0.844 212 Q CB -0.124 28.639 28.738 0.042 0.000 0.898 212 Q HN 0.473 nan 8.270 nan 0.000 0.426 213 I N 0.118 120.747 120.570 0.097 0.000 2.113 213 I HA -0.271 3.899 4.170 -0.000 0.000 0.238 213 I C 2.439 178.778 176.117 0.370 0.000 1.070 213 I CA 1.367 62.762 61.300 0.159 0.000 1.332 213 I CB -0.809 37.148 38.000 -0.071 0.000 1.044 213 I HN 0.285 nan 8.210 nan 0.000 0.402 214 Y N 2.334 122.691 120.300 0.095 0.000 2.030 214 Y HA -0.343 4.207 4.550 -0.000 0.000 0.272 214 Y C 2.450 178.435 175.900 0.140 0.000 1.185 214 Y CA 1.892 60.029 58.100 0.061 0.000 1.120 214 Y CB -0.738 37.716 38.460 -0.010 0.000 0.955 214 Y HN 0.236 nan 8.280 nan 0.000 0.495 215 E N -1.590 118.595 120.200 -0.025 0.000 2.268 215 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 215 E C 1.898 178.516 176.600 0.029 0.000 0.995 215 E CA 0.897 57.199 56.400 -0.163 0.000 0.836 215 E CB -0.558 29.096 29.700 -0.077 0.000 0.763 215 E HN 0.678 nan 8.360 nan 0.000 0.491 216 W N 1.391 122.686 121.300 -0.008 0.000 2.378 216 W HA -0.146 4.514 4.660 -0.000 0.000 0.313 216 W C 2.105 178.652 176.519 0.048 0.000 1.197 216 W CA 1.521 58.864 57.345 -0.003 0.000 1.304 216 W CB -0.361 29.065 29.460 -0.056 0.000 1.148 216 W HN 0.112 nan 8.180 nan 0.000 0.494 217 H N -0.309 118.863 119.070 0.170 0.000 2.321 217 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 217 H C 2.299 177.598 175.328 -0.048 0.000 1.087 217 H CA 2.146 58.243 56.048 0.082 0.000 1.319 217 H CB -0.515 29.452 29.762 0.342 0.000 1.379 217 H HN 0.172 nan 8.280 nan 0.000 0.501 218 R N 0.709 121.234 120.500 0.042 0.000 2.080 218 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 218 R C 1.095 177.322 176.300 -0.120 0.000 1.137 218 R CA 2.298 58.347 56.100 -0.086 0.000 0.943 218 R CB 0.037 30.144 30.300 -0.323 0.000 0.846 218 R HN 0.234 nan 8.270 nan 0.000 0.431 219 D N -2.007 118.312 120.400 -0.134 0.000 2.354 219 D HA 0.001 4.641 4.640 -0.000 0.000 0.209 219 D C 0.471 176.730 176.300 -0.067 0.000 1.015 219 D CA 0.600 54.541 54.000 -0.098 0.000 0.867 219 D CB 0.445 41.200 40.800 -0.074 0.000 0.933 219 D HN 0.312 nan 8.370 nan 0.000 0.520 220 Y N -1.514 118.582 120.300 -0.339 0.000 3.116 220 Y HA 0.131 4.681 4.550 0.000 0.000 0.220 220 Y C 1.395 177.000 175.900 -0.492 0.000 0.965 220 Y CA -0.274 57.578 58.100 -0.414 0.000 1.476 220 Y CB -0.328 37.843 38.460 -0.483 0.000 1.493 220 Y HN -0.155 nan 8.280 nan 0.000 0.423 221 F N 1.076 120.419 119.950 -1.010 0.000 2.102 221 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 221 F C 2.116 177.598 175.800 -0.530 0.000 1.105 221 F CA 1.873 59.267 58.000 -1.009 0.000 1.239 221 F CB -0.766 37.455 39.000 -1.299 0.000 0.991 221 F HN 0.218 nan 8.300 nan 0.000 0.474 222 L N 0.927 121.956 121.223 -0.323 0.000 1.963 222 L HA -0.307 4.033 4.340 -0.000 0.000 0.220 222 L C 2.331 178.986 176.870 -0.359 0.000 1.076 222 L CA 2.258 56.949 54.840 -0.248 0.000 0.772 222 L CB -1.346 40.670 42.059 -0.072 0.000 0.892 222 L HN 0.307 nan 8.230 nan 0.000 0.435 223 Q N -0.871 118.729 119.800 -0.334 0.000 2.217 223 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 223 Q C 2.024 177.792 176.000 -0.385 0.000 0.988 223 Q CA 1.784 57.403 55.803 -0.308 0.000 0.878 223 Q CB -0.202 28.376 28.738 -0.266 0.000 0.909 223 Q HN 0.611 nan 8.270 nan 0.000 0.424 224 E N 0.275 120.137 120.200 -0.563 0.000 2.216 224 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 224 E C 1.985 178.314 176.600 -0.452 0.000 0.988 224 E CA 0.472 56.557 56.400 -0.526 0.000 0.834 224 E CB 0.065 29.366 29.700 -0.664 0.000 0.772 224 E HN 0.416 nan 8.360 nan 0.000 0.479 225 L N 0.772 121.655 121.223 -0.567 0.000 2.201 225 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 225 L C 2.528 179.258 176.870 -0.233 0.000 1.105 225 L CA 0.886 55.480 54.840 -0.409 0.000 0.775 225 L CB -0.256 41.539 42.059 -0.441 0.000 0.913 225 L HN 0.115 nan 8.230 nan 0.000 0.440 226 Q N -0.161 119.503 119.800 -0.227 0.000 2.119 226 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 226 Q C 2.291 178.196 176.000 -0.158 0.000 0.972 226 Q CA 1.164 56.872 55.803 -0.159 0.000 0.847 226 Q CB 0.004 28.653 28.738 -0.149 0.000 0.903 226 Q HN 0.484 nan 8.270 nan 0.000 0.433 227 R N -0.345 120.030 120.500 -0.208 0.000 2.152 227 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 227 R C 2.306 178.504 176.300 -0.170 0.000 1.117 227 R CA 1.037 56.999 56.100 -0.230 0.000 0.981 227 R CB -0.197 29.899 30.300 -0.339 0.000 0.870 227 R HN 0.272 nan 8.270 nan 0.000 0.451 228 C N 0.318 119.547 119.300 -0.119 0.000 2.448 228 C HA 0.004 4.464 4.460 -0.000 0.000 0.280 228 C C 2.357 177.348 174.990 0.002 0.000 1.398 228 C CA -0.053 58.950 59.018 -0.025 0.000 1.774 228 C CB -0.778 26.944 27.740 -0.030 0.000 1.888 228 C HN 0.418 nan 8.230 nan 0.000 0.519 229 L N 1.085 122.290 121.223 -0.029 0.000 2.109 229 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 229 L C 1.950 178.821 176.870 0.002 0.000 1.086 229 L CA 2.008 56.847 54.840 -0.002 0.000 0.760 229 L CB -0.494 41.551 42.059 -0.023 0.000 0.910 229 L HN 0.111 nan 8.230 nan 0.000 0.437 230 K N -0.385 119.996 120.400 -0.030 0.000 2.410 230 K HA 0.206 4.526 4.320 -0.000 0.000 0.200 230 K C -0.346 176.241 176.600 -0.021 0.000 1.023 230 K CA 0.183 56.452 56.287 -0.031 0.000 1.149 230 K CB 0.247 32.711 32.500 -0.061 0.000 0.859 230 K HN 0.232 nan 8.250 nan 0.000 0.514 231 D N 0.440 120.845 120.400 0.007 0.000 2.826 231 D HA 0.082 4.722 4.640 -0.000 0.000 0.239 231 D C -2.183 174.202 176.300 0.143 0.000 1.329 231 D CA -1.084 52.947 54.000 0.052 0.000 0.854 231 D CB 1.166 41.938 40.800 -0.046 0.000 1.494 231 D HN -0.157 nan 8.370 nan 0.000 0.540 232 P HA 0.012 nan 4.420 nan 0.000 0.229 232 P C 0.833 178.294 177.300 0.268 0.000 1.160 232 P CA 0.443 63.700 63.100 0.262 0.000 0.777 232 P CB 0.702 32.632 31.700 0.384 0.000 0.814 233 D N -1.394 119.159 120.400 0.255 0.000 2.224 233 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 233 D C 1.424 177.824 176.300 0.167 0.000 0.965 233 D CA 0.751 54.863 54.000 0.187 0.000 0.852 233 D CB -0.590 40.329 40.800 0.198 0.000 0.947 233 D HN 0.084 nan 8.370 nan 0.000 0.494 234 W N 0.172 121.485 121.300 0.022 0.000 2.800 234 W HA 0.071 4.731 4.660 -0.000 0.000 0.249 234 W C 1.783 178.297 176.519 -0.008 0.000 1.294 234 W CA 0.159 57.505 57.345 0.002 0.000 1.402 234 W CB -0.092 29.363 29.460 -0.008 0.000 1.126 234 W HN 0.018 nan 8.180 nan 0.000 0.652 235 L N 0.847 122.175 121.223 0.176 0.000 2.056 235 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 235 L C 2.403 179.338 176.870 0.109 0.000 1.078 235 L CA 2.522 57.429 54.840 0.112 0.000 0.749 235 L CB -1.182 40.892 42.059 0.024 0.000 0.901 235 L HN -0.067 nan 8.230 nan 0.000 0.433 236 A N -0.999 121.843 122.820 0.036 0.000 1.902 236 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 236 A C 2.174 179.768 177.584 0.017 0.000 1.181 236 A CA 1.843 53.901 52.037 0.036 0.000 0.623 236 A CB -0.650 18.326 19.000 -0.039 0.000 0.818 236 A HN 0.638 nan 8.150 nan 0.000 0.443 237 Q N -1.121 118.626 119.800 -0.089 0.000 2.234 237 Q HA -0.116 4.223 4.340 -0.000 0.000 0.206 237 Q C 1.940 177.857 176.000 -0.137 0.000 0.980 237 Q CA 1.361 57.059 55.803 -0.175 0.000 0.869 237 Q CB -0.277 28.238 28.738 -0.372 0.000 0.912 237 Q HN 0.603 nan 8.270 nan 0.000 0.436 238 L N -1.093 120.097 121.223 -0.055 0.000 2.131 238 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 238 L C 1.569 178.509 176.870 0.117 0.000 1.087 238 L CA 1.289 56.152 54.840 0.039 0.000 0.767 238 L CB -0.037 42.073 42.059 0.085 0.000 0.917 238 L HN 0.132 nan 8.230 nan 0.000 0.441 239 F N -0.985 119.038 119.950 0.122 0.000 2.325 239 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 239 F C 2.110 177.925 175.800 0.025 0.000 1.090 239 F CA 0.926 58.989 58.000 0.106 0.000 1.392 239 F CB -0.086 38.939 39.000 0.042 0.000 1.053 239 F HN 0.020 nan 8.300 nan 0.000 0.521 240 I N -0.038 120.612 120.570 0.134 0.000 2.110 240 I HA -0.320 3.850 4.170 -0.000 0.000 0.236 240 I C 2.502 178.594 176.117 -0.042 0.000 1.068 240 I CA 1.271 62.582 61.300 0.019 0.000 1.333 240 I CB -0.522 37.455 38.000 -0.039 0.000 1.054 240 I HN -0.030 nan 8.210 nan 0.000 0.402 241 K N 0.669 120.990 120.400 -0.132 0.000 2.117 241 K HA -0.273 4.047 4.320 -0.000 0.000 0.215 241 K C 0.621 176.998 176.600 -0.372 0.000 1.053 241 K CA 2.136 58.226 56.287 -0.329 0.000 0.935 241 K CB -0.277 31.897 32.500 -0.543 0.000 0.719 241 K HN 0.494 nan 8.250 nan 0.000 0.460 242 H N -0.514 118.606 119.070 0.084 0.000 2.533 242 H HA 0.144 4.700 4.556 -0.000 0.000 0.281 242 H C 0.574 175.899 175.328 -0.006 0.000 1.238 242 H CA -0.228 55.862 56.048 0.071 0.000 1.024 242 H CB 0.898 30.798 29.762 0.231 0.000 1.604 242 H HN 0.350 nan 8.280 nan 0.000 0.531 243 E N 1.230 121.459 120.200 0.048 0.000 2.047 243 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 243 E C 1.680 178.289 176.600 0.015 0.000 0.987 243 E CA 0.667 57.084 56.400 0.029 0.000 0.799 243 E CB 0.310 30.015 29.700 0.008 0.000 0.752 243 E HN 0.340 nan 8.360 nan 0.000 0.449 244 R N 0.335 120.840 120.500 0.007 0.000 2.105 244 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 244 R C 2.208 178.487 176.300 -0.034 0.000 1.135 244 R CA 0.866 56.971 56.100 0.008 0.000 0.967 244 R CB -0.379 29.913 30.300 -0.014 0.000 0.861 244 R HN 0.153 nan 8.270 nan 0.000 0.442 245 R N 0.743 121.165 120.500 -0.131 0.000 2.115 245 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 245 R C 2.226 178.324 176.300 -0.337 0.000 1.111 245 R CA 0.726 56.605 56.100 -0.368 0.000 0.976 245 R CB -0.724 29.127 30.300 -0.748 0.000 0.870 245 R HN 0.285 nan 8.270 nan 0.000 0.445 246 L N -0.191 120.923 121.223 -0.181 0.000 2.622 246 L HA -0.075 4.265 4.340 -0.000 0.000 0.233 246 L C 2.103 179.076 176.870 0.171 0.000 1.156 246 L CA 0.508 55.364 54.840 0.027 0.000 0.866 246 L CB -0.676 41.383 42.059 -0.000 0.000 0.980 246 L HN 0.278 nan 8.230 nan 0.000 0.448 247 H N 1.883 120.952 119.070 -0.002 0.000 2.362 247 H HA -0.287 4.269 4.556 -0.000 0.000 0.294 247 H C 2.477 177.833 175.328 0.047 0.000 1.113 247 H CA 2.445 58.508 56.048 0.026 0.000 1.253 247 H CB 0.038 29.791 29.762 -0.014 0.000 1.363 247 H HN 0.404 nan 8.280 nan 0.000 0.494 248 M N -1.133 118.575 119.600 0.181 0.000 2.346 248 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 248 M C 1.204 177.526 176.300 0.037 0.000 1.064 248 M CA 1.706 57.047 55.300 0.067 0.000 1.083 248 M CB -0.704 31.832 32.600 -0.107 0.000 1.399 248 M HN 0.262 nan 8.290 nan 0.000 0.435 249 Y N 1.381 121.744 120.300 0.105 0.000 2.314 249 Y HA -0.077 4.473 4.550 -0.000 0.000 0.293 249 Y C 2.634 178.615 175.900 0.136 0.000 1.129 249 Y CA 1.219 59.402 58.100 0.137 0.000 1.201 249 Y CB -0.558 37.969 38.460 0.112 0.000 0.999 249 Y HN 0.060 nan 8.280 nan 0.000 0.541 250 V N -1.285 118.744 119.914 0.192 0.000 2.261 250 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 250 V C 2.201 178.358 176.094 0.104 0.000 1.047 250 V CA 1.692 64.037 62.300 0.076 0.000 1.015 250 V CB -1.149 30.602 31.823 -0.119 0.000 0.642 250 V HN 0.205 nan 8.190 nan 0.000 0.446 251 V N -0.938 119.059 119.914 0.138 0.000 2.332 251 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 251 V C 2.243 178.421 176.094 0.141 0.000 1.055 251 V CA 2.540 64.926 62.300 0.143 0.000 1.038 251 V CB -0.797 31.127 31.823 0.169 0.000 0.651 251 V HN 0.626 nan 8.190 nan 0.000 0.450 252 Y N -0.017 120.314 120.300 0.052 0.000 2.163 252 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 252 Y C 2.630 178.563 175.900 0.056 0.000 1.136 252 Y CA 1.796 59.922 58.100 0.044 0.000 1.147 252 Y CB -0.620 37.853 38.460 0.023 0.000 0.987 252 Y HN 0.224 nan 8.280 nan 0.000 0.509 253 C N 0.129 119.540 119.300 0.185 0.000 2.413 253 C HA -0.243 4.217 4.460 -0.000 0.000 0.276 253 C C 2.736 177.724 174.990 -0.003 0.000 1.236 253 C CA 1.709 60.783 59.018 0.094 0.000 1.735 253 C CB -1.239 26.584 27.740 0.139 0.000 2.031 253 C HN 0.644 nan 8.230 nan 0.000 0.474 254 Q N 0.688 120.498 119.800 0.017 0.000 2.124 254 Q HA -0.183 4.156 4.340 -0.000 0.000 0.202 254 Q C 1.384 177.367 176.000 -0.028 0.000 0.977 254 Q CA 1.610 57.417 55.803 0.006 0.000 0.850 254 Q CB -0.248 28.507 28.738 0.029 0.000 0.901 254 Q HN 0.716 nan 8.270 nan 0.000 0.429 255 N N -0.078 118.578 118.700 -0.073 0.000 2.322 255 N HA -0.024 4.716 4.740 -0.000 0.000 0.216 255 N C 0.753 176.131 175.510 -0.219 0.000 1.144 255 N CA 0.057 53.042 53.050 -0.108 0.000 0.830 255 N CB 0.297 38.732 38.487 -0.086 0.000 1.034 255 N HN 0.006 nan 8.380 nan 0.000 0.484 256 K N 0.550 120.810 120.400 -0.233 0.000 2.141 256 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 256 K C -1.111 175.393 176.600 -0.159 0.000 1.045 256 K CA 0.526 56.652 56.287 -0.269 0.000 0.971 256 K CB -0.730 31.623 32.500 -0.245 0.000 0.795 256 K HN 0.092 nan 8.250 nan 0.000 0.459 257 P HA -0.152 nan 4.420 nan 0.000 0.221 257 P C 0.453 177.726 177.300 -0.045 0.000 1.145 257 P CA 1.189 64.234 63.100 -0.092 0.000 0.795 257 P CB 0.112 31.819 31.700 0.011 0.000 0.775 258 K N -0.694 119.723 120.400 0.029 0.000 2.103 258 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 258 K C 2.132 178.754 176.600 0.036 0.000 1.052 258 K CA 1.045 57.392 56.287 0.100 0.000 0.945 258 K CB -1.149 31.381 32.500 0.050 0.000 0.722 258 K HN 0.121 nan 8.250 nan 0.000 0.443 259 S N 1.582 117.242 115.700 -0.067 0.000 2.348 259 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 259 S C 1.844 176.398 174.600 -0.076 0.000 1.033 259 S CA 1.221 59.365 58.200 -0.093 0.000 1.010 259 S CB -0.160 62.928 63.200 -0.186 0.000 0.891 259 S HN 0.376 nan 8.310 nan 0.000 0.442 260 E N 1.157 121.268 120.200 -0.148 0.000 2.097 260 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 260 E C 1.626 178.149 176.600 -0.128 0.000 1.000 260 E CA 1.596 57.891 56.400 -0.175 0.000 0.804 260 E CB -0.304 29.229 29.700 -0.279 0.000 0.740 260 E HN 0.726 nan 8.360 nan 0.000 0.454 261 H N -1.028 118.040 119.070 -0.003 0.000 2.457 261 H HA -0.021 4.535 4.556 -0.000 0.000 0.294 261 H C 2.024 177.368 175.328 0.028 0.000 1.064 261 H CA 1.171 57.216 56.048 -0.005 0.000 1.330 261 H CB 0.418 30.173 29.762 -0.013 0.000 1.395 261 H HN 0.023 nan 8.280 nan 0.000 0.541 262 V N -0.308 119.720 119.914 0.189 0.000 3.506 262 V HA -0.050 4.070 4.120 -0.000 0.000 0.263 262 V C 1.695 177.963 176.094 0.290 0.000 1.203 262 V CA 0.496 62.956 62.300 0.268 0.000 1.133 262 V CB 0.482 32.444 31.823 0.231 0.000 0.802 262 V HN 0.220 nan 8.190 nan 0.000 0.459 263 V N -1.155 118.886 119.914 0.213 0.000 2.484 263 V HA -0.031 4.089 4.120 -0.000 0.000 0.236 263 V C 2.365 178.602 176.094 0.239 0.000 1.062 263 V CA 1.759 64.252 62.300 0.322 0.000 1.081 263 V CB 0.100 32.030 31.823 0.178 0.000 0.751 263 V HN 0.492 nan 8.190 nan 0.000 0.484 264 S N -1.030 114.741 115.700 0.119 0.000 2.474 264 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 264 S C 1.750 176.386 174.600 0.060 0.000 0.997 264 S CA 1.479 59.725 58.200 0.078 0.000 0.949 264 S CB -0.081 63.130 63.200 0.018 0.000 0.766 264 S HN 0.611 nan 8.310 nan 0.000 0.517 265 E N -0.956 119.273 120.200 0.048 0.000 2.094 265 E HA 0.103 4.453 4.350 -0.000 0.000 0.193 265 E C 1.396 177.981 176.600 -0.025 0.000 0.950 265 E CA 0.322 56.699 56.400 -0.039 0.000 0.842 265 E CB -0.126 29.483 29.700 -0.152 0.000 0.816 265 E HN 0.516 nan 8.360 nan 0.000 0.465 266 F N 0.699 120.669 119.950 0.033 0.000 2.016 266 F HA 0.036 4.563 4.527 -0.000 0.000 0.290 266 F C 1.737 177.511 175.800 -0.042 0.000 1.166 266 F CA 0.980 58.975 58.000 -0.009 0.000 1.156 266 F CB 0.114 39.102 39.000 -0.021 0.000 0.995 266 F HN 0.031 nan 8.300 nan 0.000 0.477 267 G N -0.869 108.016 108.800 0.142 0.000 4.649 267 G HA2 0.129 4.089 3.960 -0.000 0.000 0.312 267 G HA3 0.129 4.089 3.960 -0.000 0.000 0.312 267 G C -0.345 174.490 174.900 -0.108 0.000 1.403 267 G CA -0.181 44.863 45.100 -0.094 0.000 1.248 267 G HN 0.182 nan 8.290 nan 0.000 0.581 268 D N 0.715 121.170 120.400 0.092 0.000 2.249 268 D HA -0.120 4.520 4.640 -0.000 0.000 0.205 268 D C 2.582 178.956 176.300 0.122 0.000 0.962 268 D CA 1.264 55.366 54.000 0.170 0.000 0.860 268 D CB 0.408 41.298 40.800 0.149 0.000 0.955 268 D HN 0.339 nan 8.370 nan 0.000 0.505 269 S N -1.336 114.416 115.700 0.087 0.000 2.607 269 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 269 S C 1.561 176.218 174.600 0.095 0.000 0.969 269 S CA -0.005 58.243 58.200 0.079 0.000 0.927 269 S CB -0.360 62.880 63.200 0.068 0.000 0.772 269 S HN 0.416 nan 8.310 nan 0.000 0.533 270 Y N 0.573 120.814 120.300 -0.099 0.000 2.558 270 Y HA 0.417 4.967 4.550 -0.000 0.000 0.273 270 Y C 1.245 177.103 175.900 -0.071 0.000 1.100 270 Y CA -0.358 57.650 58.100 -0.153 0.000 1.276 270 Y CB 0.034 38.309 38.460 -0.310 0.000 1.196 270 Y HN 0.266 nan 8.280 nan 0.000 0.527 271 F N 0.726 120.725 119.950 0.081 0.000 2.456 271 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 271 F C 2.413 178.237 175.800 0.040 0.000 1.104 271 F CA 0.966 59.001 58.000 0.058 0.000 1.435 271 F CB -0.057 39.025 39.000 0.138 0.000 1.078 271 F HN 0.143 nan 8.300 nan 0.000 0.546 272 E N 1.306 121.612 120.200 0.177 0.000 2.058 272 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 272 E C 2.113 178.731 176.600 0.030 0.000 0.997 272 E CA 1.530 57.990 56.400 0.100 0.000 0.801 272 E CB -0.194 29.550 29.700 0.073 0.000 0.746 272 E HN 0.539 nan 8.360 nan 0.000 0.450 273 E N 0.451 120.625 120.200 -0.043 0.000 2.023 273 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 273 E C 2.450 178.973 176.600 -0.129 0.000 1.003 273 E CA 1.238 57.575 56.400 -0.105 0.000 0.809 273 E CB -0.187 29.404 29.700 -0.183 0.000 0.755 273 E HN 0.333 nan 8.360 nan 0.000 0.449 274 L N 0.556 121.669 121.223 -0.183 0.000 2.131 274 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 274 L C 2.986 179.763 176.870 -0.154 0.000 1.092 274 L CA 0.977 55.717 54.840 -0.166 0.000 0.759 274 L CB -0.367 41.635 42.059 -0.094 0.000 0.903 274 L HN 0.168 nan 8.230 nan 0.000 0.435 275 R N 0.018 120.520 120.500 0.003 0.000 2.120 275 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 275 R C 2.025 178.298 176.300 -0.044 0.000 1.123 275 R CA 1.441 57.562 56.100 0.035 0.000 0.975 275 R CB 0.003 30.406 30.300 0.171 0.000 0.866 275 R HN 0.492 nan 8.270 nan 0.000 0.446 276 Q N -0.760 119.012 119.800 -0.046 0.000 2.398 276 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 276 Q C 1.853 177.800 176.000 -0.087 0.000 0.932 276 Q CA 0.614 56.385 55.803 -0.053 0.000 0.916 276 Q CB 0.350 29.070 28.738 -0.029 0.000 1.024 276 Q HN 0.407 nan 8.270 nan 0.000 0.504 277 Q N 0.493 120.222 119.800 -0.117 0.000 2.089 277 Q HA -0.065 4.275 4.340 -0.000 0.000 0.195 277 Q C 1.940 177.838 176.000 -0.169 0.000 0.963 277 Q CA 0.661 56.389 55.803 -0.125 0.000 0.834 277 Q CB 0.239 28.903 28.738 -0.123 0.000 0.906 277 Q HN 0.341 nan 8.270 nan 0.000 0.452 278 L N -1.035 120.034 121.223 -0.257 0.000 2.023 278 L HA 0.049 4.389 4.340 -0.000 0.000 0.205 278 L C 1.396 178.039 176.870 -0.378 0.000 1.073 278 L CA 1.060 55.676 54.840 -0.373 0.000 0.745 278 L CB -0.196 41.506 42.059 -0.595 0.000 0.900 278 L HN 0.598 nan 8.230 nan 0.000 0.435 279 G N -1.329 107.276 108.800 -0.325 0.000 2.135 279 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.183 279 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.183 279 G C -0.018 174.806 174.900 -0.128 0.000 1.004 279 G CA -0.615 44.373 45.100 -0.185 0.000 0.677 279 G HN 0.302 nan 8.290 nan 0.000 0.512 280 H N -0.034 119.026 119.070 -0.017 0.000 2.790 280 H HA 0.282 4.838 4.556 -0.000 0.000 0.358 280 H C 1.675 177.022 175.328 0.031 0.000 1.103 280 H CA 0.074 56.133 56.048 0.019 0.000 1.426 280 H CB 0.810 30.610 29.762 0.063 0.000 1.424 280 H HN 0.255 nan 8.280 nan 0.000 0.599 281 R N 1.364 121.966 120.500 0.170 0.000 2.148 281 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 281 R C 0.131 176.487 176.300 0.094 0.000 1.103 281 R CA 0.625 56.785 56.100 0.100 0.000 0.983 281 R CB 0.167 30.508 30.300 0.068 0.000 0.874 281 R HN 0.341 nan 8.270 nan 0.000 0.451 282 L N 1.046 122.334 121.223 0.109 0.000 2.282 282 L HA 0.269 4.608 4.340 -0.000 0.000 0.288 282 L C 0.061 176.993 176.870 0.103 0.000 1.033 282 L CA -0.436 54.444 54.840 0.066 0.000 0.807 282 L CB 1.593 43.657 42.059 0.008 0.000 1.209 282 L HN -0.009 nan 8.230 nan 0.000 0.423 283 Q N 0.885 120.725 119.800 0.068 0.000 2.417 283 Q HA 0.066 4.406 4.340 -0.000 0.000 0.241 283 Q C 0.960 176.938 176.000 -0.037 0.000 1.008 283 Q CA -0.383 55.461 55.803 0.068 0.000 0.901 283 Q CB 1.104 29.869 28.738 0.046 0.000 1.259 283 Q HN 0.573 nan 8.270 nan 0.000 0.489 284 L N 3.297 124.435 121.223 -0.142 0.000 2.043 284 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 284 L C 1.344 177.979 176.870 -0.391 0.000 1.075 284 L CA 2.178 56.710 54.840 -0.514 0.000 0.752 284 L CB -0.612 40.869 42.059 -0.964 0.000 0.891 284 L HN 0.797 nan 8.230 nan 0.000 0.432 285 N N -1.202 117.335 118.700 -0.272 0.000 2.573 285 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 285 N C 0.735 176.172 175.510 -0.122 0.000 1.107 285 N CA 0.605 53.538 53.050 -0.195 0.000 0.918 285 N CB 0.114 38.523 38.487 -0.129 0.000 0.966 285 N HN 0.471 nan 8.380 nan 0.000 0.448 286 D N -0.052 120.285 120.400 -0.106 0.000 2.201 286 D HA -0.031 4.609 4.640 -0.000 0.000 0.209 286 D C 1.728 177.991 176.300 -0.061 0.000 0.961 286 D CA 0.413 54.376 54.000 -0.062 0.000 0.861 286 D CB -0.049 40.727 40.800 -0.039 0.000 0.997 286 D HN 0.148 nan 8.370 nan 0.000 0.486 287 L N 0.490 121.652 121.223 -0.102 0.000 2.313 287 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 287 L C 1.933 178.767 176.870 -0.060 0.000 1.119 287 L CA 0.741 55.527 54.840 -0.091 0.000 0.809 287 L CB -0.744 41.232 42.059 -0.139 0.000 0.933 287 L HN 0.100 nan 8.230 nan 0.000 0.449 288 L N -0.802 120.375 121.223 -0.077 0.000 2.627 288 L HA -0.007 4.333 4.340 -0.000 0.000 0.233 288 L C 1.753 178.699 176.870 0.127 0.000 1.144 288 L CA -0.016 54.838 54.840 0.023 0.000 0.892 288 L CB 0.100 42.111 42.059 -0.081 0.000 1.039 288 L HN 0.167 nan 8.230 nan 0.000 0.442 289 I N -1.128 119.484 120.570 0.071 0.000 3.854 289 I HA -0.029 4.141 4.170 -0.000 0.000 0.312 289 I C 2.133 178.317 176.117 0.112 0.000 1.273 289 I CA 0.356 61.715 61.300 0.100 0.000 1.298 289 I CB -0.352 37.672 38.000 0.040 0.000 1.071 289 I HN 0.158 nan 8.210 nan 0.000 0.428 290 K N 1.582 122.043 120.400 0.103 0.000 2.034 290 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 290 K C -0.304 176.398 176.600 0.170 0.000 1.051 290 K CA 1.901 58.276 56.287 0.145 0.000 0.931 290 K CB -1.584 31.051 32.500 0.225 0.000 0.715 290 K HN 0.293 nan 8.250 nan 0.000 0.446 291 P HA -0.056 nan 4.420 nan 0.000 0.216 291 P C 1.728 179.191 177.300 0.272 0.000 1.153 291 P CA 0.747 64.021 63.100 0.290 0.000 0.844 291 P CB -0.065 31.672 31.700 0.062 0.000 0.787 292 V N 0.162 120.228 119.914 0.254 0.000 2.278 292 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 292 V C 2.578 178.724 176.094 0.087 0.000 1.062 292 V CA 2.036 64.463 62.300 0.212 0.000 1.038 292 V CB -1.451 30.488 31.823 0.194 0.000 0.646 292 V HN 0.177 nan 8.190 nan 0.000 0.447 293 Q N -0.551 119.273 119.800 0.041 0.000 1.990 293 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 293 Q C 2.502 178.431 176.000 -0.118 0.000 0.980 293 Q CA 1.691 57.475 55.803 -0.033 0.000 0.832 293 Q CB -0.321 28.394 28.738 -0.038 0.000 0.897 293 Q HN 0.396 nan 8.270 nan 0.000 0.427 294 R N 0.954 121.334 120.500 -0.199 0.000 2.117 294 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 294 R C 1.885 177.941 176.300 -0.407 0.000 1.143 294 R CA 1.228 57.062 56.100 -0.444 0.000 0.968 294 R CB -0.671 29.138 30.300 -0.819 0.000 0.863 294 R HN 0.296 nan 8.270 nan 0.000 0.444 295 I N -0.191 120.251 120.570 -0.213 0.000 2.493 295 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 295 I C 1.355 177.443 176.117 -0.048 0.000 1.160 295 I CA 1.473 62.674 61.300 -0.164 0.000 1.445 295 I CB -0.014 37.738 38.000 -0.412 0.000 1.086 295 I HN 0.238 nan 8.210 nan 0.000 0.433 296 M N -0.978 118.577 119.600 -0.076 0.000 2.428 296 M HA 0.099 4.579 4.480 -0.000 0.000 0.239 296 M C 1.440 177.697 176.300 -0.072 0.000 1.121 296 M CA 0.395 55.667 55.300 -0.046 0.000 1.019 296 M CB 0.069 32.651 32.600 -0.030 0.000 1.485 296 M HN -0.060 nan 8.290 nan 0.000 0.484 297 K N -0.833 119.474 120.400 -0.154 0.000 2.353 297 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 297 K C 0.931 177.412 176.600 -0.198 0.000 1.031 297 K CA 0.365 56.540 56.287 -0.188 0.000 1.079 297 K CB 0.401 32.744 32.500 -0.261 0.000 0.857 297 K HN 0.220 nan 8.250 nan 0.000 0.535 298 Y N 2.176 122.425 120.300 -0.086 0.000 2.243 298 Y HA -0.198 4.351 4.550 -0.000 0.000 0.293 298 Y C 2.542 178.331 175.900 -0.184 0.000 1.124 298 Y CA 1.325 59.353 58.100 -0.120 0.000 1.159 298 Y CB -0.352 38.047 38.460 -0.101 0.000 1.008 298 Y HN 0.158 nan 8.280 nan 0.000 0.527 299 Q N -0.145 119.666 119.800 0.018 0.000 2.152 299 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 299 Q C 1.825 177.816 176.000 -0.015 0.000 0.985 299 Q CA 2.176 57.967 55.803 -0.020 0.000 0.863 299 Q CB -0.887 27.851 28.738 0.000 0.000 0.904 299 Q HN 0.467 nan 8.270 nan 0.000 0.422 300 L N 0.037 121.252 121.223 -0.012 0.000 2.007 300 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 300 L C 2.502 179.386 176.870 0.023 0.000 1.073 300 L CA 0.940 55.783 54.840 0.004 0.000 0.744 300 L CB -0.361 41.691 42.059 -0.011 0.000 0.898 300 L HN 0.254 nan 8.230 nan 0.000 0.435 301 L N -0.576 120.651 121.223 0.008 0.000 2.079 301 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 301 L C 2.468 179.367 176.870 0.049 0.000 1.081 301 L CA 1.269 56.131 54.840 0.037 0.000 0.752 301 L CB -0.357 41.721 42.059 0.031 0.000 0.896 301 L HN 0.289 nan 8.230 nan 0.000 0.433 302 L N -0.729 120.480 121.223 -0.023 0.000 2.023 302 L HA -0.198 4.142 4.340 -0.000 0.000 0.205 302 L C 2.602 179.519 176.870 0.080 0.000 1.073 302 L CA 1.192 56.003 54.840 -0.049 0.000 0.745 302 L CB -0.377 41.554 42.059 -0.213 0.000 0.900 302 L HN 0.144 nan 8.230 nan 0.000 0.435 303 K N 0.017 120.452 120.400 0.058 0.000 2.173 303 K HA -0.250 4.069 4.320 -0.000 0.000 0.207 303 K C 1.532 178.230 176.600 0.164 0.000 1.046 303 K CA 1.917 58.258 56.287 0.090 0.000 0.929 303 K CB -0.172 32.366 32.500 0.063 0.000 0.720 303 K HN 0.306 nan 8.250 nan 0.000 0.453 304 D N 0.087 120.612 120.400 0.209 0.000 2.106 304 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 304 D C 1.536 178.096 176.300 0.434 0.000 0.988 304 D CA 1.088 55.281 54.000 0.323 0.000 0.845 304 D CB -0.461 40.495 40.800 0.260 0.000 0.990 304 D HN -0.001 nan 8.370 nan 0.000 0.448 305 F N 0.389 120.449 119.950 0.182 0.000 2.064 305 F HA -0.266 4.261 4.527 -0.000 0.000 0.293 305 F C 2.226 178.182 175.800 0.260 0.000 1.086 305 F CA 1.133 59.266 58.000 0.221 0.000 1.242 305 F CB -0.638 38.444 39.000 0.136 0.000 0.970 305 F HN 0.018 nan 8.300 nan 0.000 0.494 306 L N -0.081 121.352 121.223 0.351 0.000 2.191 306 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 306 L C 2.084 179.061 176.870 0.180 0.000 1.103 306 L CA 1.791 56.763 54.840 0.221 0.000 0.769 306 L CB -0.769 41.372 42.059 0.138 0.000 0.908 306 L HN -0.007 nan 8.230 nan 0.000 0.438 307 K N -1.727 118.783 120.400 0.184 0.000 2.078 307 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 307 K C 2.160 178.800 176.600 0.065 0.000 1.043 307 K CA 1.200 57.540 56.287 0.088 0.000 0.960 307 K CB -0.577 31.938 32.500 0.024 0.000 0.761 307 K HN 0.231 nan 8.250 nan 0.000 0.448 308 Y N 0.247 120.563 120.300 0.027 0.000 2.081 308 Y HA -0.260 4.290 4.550 -0.000 0.000 0.280 308 Y C 2.397 178.264 175.900 -0.055 0.000 1.163 308 Y CA 1.715 59.790 58.100 -0.041 0.000 1.135 308 Y CB -0.697 37.695 38.460 -0.113 0.000 0.970 308 Y HN 0.121 nan 8.280 nan 0.000 0.498 309 Y N 0.191 120.519 120.300 0.045 0.000 2.497 309 Y HA -0.210 4.340 4.550 -0.000 0.000 0.292 309 Y C 2.273 178.187 175.900 0.023 0.000 1.137 309 Y CA 1.065 59.162 58.100 -0.004 0.000 1.285 309 Y CB -0.154 38.321 38.460 0.025 0.000 0.991 309 Y HN 0.155 nan 8.280 nan 0.000 0.556 310 N N 0.019 118.823 118.700 0.173 0.000 2.416 310 N HA -0.060 4.680 4.740 -0.000 0.000 0.177 310 N C 1.525 177.055 175.510 0.034 0.000 1.036 310 N CA 0.639 53.749 53.050 0.101 0.000 0.901 310 N CB 0.052 38.587 38.487 0.080 0.000 0.976 310 N HN 0.356 nan 8.380 nan 0.000 0.444 311 R N -0.025 120.475 120.500 -0.001 0.000 2.153 311 R HA 0.103 4.443 4.340 -0.000 0.000 0.218 311 R C 1.706 177.981 176.300 -0.042 0.000 1.072 311 R CA 0.879 56.957 56.100 -0.037 0.000 0.990 311 R CB 0.107 30.360 30.300 -0.078 0.000 0.889 311 R HN 0.124 nan 8.270 nan 0.000 0.452 312 A N 0.660 123.442 122.820 -0.064 0.000 1.972 312 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 312 A C 1.527 179.078 177.584 -0.054 0.000 1.467 312 A CA 0.900 52.878 52.037 -0.100 0.000 0.631 312 A CB -0.921 17.944 19.000 -0.225 0.000 1.143 312 A HN 0.345 nan 8.150 nan 0.000 0.502 313 G N -1.925 106.856 108.800 -0.030 0.000 2.928 313 G HA2 0.437 4.397 3.960 -0.000 0.000 0.163 313 G HA3 0.437 4.397 3.960 -0.000 0.000 0.163 313 G C 0.403 175.359 174.900 0.093 0.000 1.573 313 G CA 0.300 45.440 45.100 0.067 0.000 1.084 313 G HN 0.274 nan 8.290 nan 0.000 0.569 314 M N -0.091 119.588 119.600 0.131 0.000 2.439 314 M HA 0.139 4.619 4.480 -0.000 0.000 0.435 314 M C -0.719 175.642 176.300 0.102 0.000 1.072 314 M CA -0.070 55.290 55.300 0.099 0.000 0.953 314 M CB 0.977 33.613 32.600 0.061 0.000 1.896 314 M HN 0.212 nan 8.290 nan 0.000 0.632 315 D N 1.862 122.344 120.400 0.138 0.000 2.598 315 D HA 0.051 4.691 4.640 -0.000 0.000 0.231 315 D C 1.116 177.441 176.300 0.042 0.000 1.127 315 D CA 0.440 54.484 54.000 0.073 0.000 1.126 315 D CB 0.447 41.276 40.800 0.047 0.000 1.124 315 D HN 0.257 nan 8.370 nan 0.000 0.485 316 T N 0.176 114.755 114.554 0.042 0.000 2.737 316 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 316 T C 2.095 176.798 174.700 0.004 0.000 1.038 316 T CA 1.099 63.216 62.100 0.028 0.000 1.144 316 T CB 0.035 68.919 68.868 0.027 0.000 0.866 316 T HN 0.418 nan 8.240 nan 0.000 0.434 317 A N 2.778 125.598 122.820 -0.001 0.000 1.873 317 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 317 A C 2.137 179.703 177.584 -0.030 0.000 1.269 317 A CA 2.398 54.425 52.037 -0.016 0.000 0.671 317 A CB -1.148 17.843 19.000 -0.015 0.000 0.842 317 A HN 0.457 nan 8.150 nan 0.000 0.460 318 D N -1.132 119.246 120.400 -0.036 0.000 2.097 318 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 318 D C 1.730 178.002 176.300 -0.046 0.000 0.989 318 D CA 1.501 55.470 54.000 -0.051 0.000 0.827 318 D CB -0.183 40.578 40.800 -0.066 0.000 0.966 318 D HN 0.315 nan 8.370 nan 0.000 0.456 319 L N 0.919 122.119 121.223 -0.039 0.000 2.529 319 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 319 L C 1.990 178.851 176.870 -0.015 0.000 1.113 319 L CA 0.651 55.476 54.840 -0.025 0.000 0.861 319 L CB -0.091 41.965 42.059 -0.006 0.000 1.012 319 L HN -0.049 nan 8.230 nan 0.000 0.461 320 E N -0.590 119.600 120.200 -0.017 0.000 2.006 320 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 320 E C 1.807 178.379 176.600 -0.047 0.000 0.993 320 E CA 1.493 57.881 56.400 -0.021 0.000 0.808 320 E CB -0.087 29.602 29.700 -0.019 0.000 0.764 320 E HN 0.589 nan 8.360 nan 0.000 0.449 321 Q N 0.089 119.853 119.800 -0.060 0.000 2.084 321 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 321 Q C 2.226 178.177 176.000 -0.083 0.000 0.978 321 Q CA 1.403 57.153 55.803 -0.089 0.000 0.844 321 Q CB -0.214 28.472 28.738 -0.086 0.000 0.898 321 Q HN 0.400 nan 8.270 nan 0.000 0.426 322 A N 0.263 123.051 122.820 -0.053 0.000 1.908 322 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 322 A C 2.295 179.826 177.584 -0.089 0.000 1.181 322 A CA 1.641 53.654 52.037 -0.039 0.000 0.627 322 A CB -0.682 18.308 19.000 -0.017 0.000 0.818 322 A HN 0.228 nan 8.150 nan 0.000 0.445 323 V N -0.266 119.601 119.914 -0.078 0.000 2.323 323 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 323 V C 2.451 178.513 176.094 -0.054 0.000 1.041 323 V CA 2.008 64.265 62.300 -0.072 0.000 1.025 323 V CB -0.753 31.053 31.823 -0.028 0.000 0.656 323 V HN 0.768 nan 8.190 nan 0.000 0.451 324 E N 0.504 120.662 120.200 -0.070 0.000 2.055 324 E HA -0.276 4.074 4.350 -0.000 0.000 0.209 324 E C 2.200 178.704 176.600 -0.159 0.000 1.036 324 E CA 2.603 58.933 56.400 -0.118 0.000 0.849 324 E CB -0.219 29.352 29.700 -0.215 0.000 0.767 324 E HN 0.344 nan 8.360 nan 0.000 0.461 325 V N 0.694 120.493 119.914 -0.192 0.000 2.317 325 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 325 V C 2.389 178.477 176.094 -0.010 0.000 1.065 325 V CA 2.048 64.263 62.300 -0.142 0.000 1.049 325 V CB -0.437 31.335 31.823 -0.085 0.000 0.651 325 V HN 0.405 nan 8.190 nan 0.000 0.450 326 M N -1.455 118.128 119.600 -0.028 0.000 2.628 326 M HA 0.077 4.557 4.480 -0.000 0.000 0.232 326 M C 1.441 177.755 176.300 0.023 0.000 1.128 326 M CA 0.722 56.006 55.300 -0.027 0.000 1.040 326 M CB -0.811 31.691 32.600 -0.163 0.000 1.608 326 M HN 0.408 nan 8.290 nan 0.000 0.507 327 C N -1.646 117.710 119.300 0.093 0.000 2.513 327 C HA 0.129 4.588 4.460 -0.000 0.000 0.292 327 C C 2.190 177.303 174.990 0.205 0.000 1.359 327 C CA -0.151 58.950 59.018 0.138 0.000 1.778 327 C CB -0.770 27.075 27.740 0.174 0.000 2.180 327 C HN 0.432 nan 8.230 nan 0.000 0.509 328 F N 1.581 121.512 119.950 -0.032 0.000 2.202 328 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 328 F C 2.265 178.043 175.800 -0.037 0.000 1.082 328 F CA 1.226 59.205 58.000 -0.034 0.000 1.313 328 F CB -1.054 37.925 39.000 -0.036 0.000 1.024 328 F HN 0.026 nan 8.300 nan 0.000 0.495 329 V N 0.617 120.616 119.914 0.142 0.000 2.270 329 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 329 V C -0.330 175.776 176.094 0.019 0.000 1.043 329 V CA 1.772 64.106 62.300 0.057 0.000 1.014 329 V CB -1.810 30.027 31.823 0.025 0.000 0.645 329 V HN 0.130 nan 8.190 nan 0.000 0.447 330 P HA -0.123 nan 4.420 nan 0.000 0.221 330 P C 1.484 178.774 177.300 -0.018 0.000 1.145 330 P CA 1.274 64.375 63.100 0.002 0.000 0.795 330 P CB -0.026 31.675 31.700 0.002 0.000 0.775 331 K N -0.409 119.963 120.400 -0.046 0.000 2.025 331 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 331 K C 2.238 178.776 176.600 -0.102 0.000 1.049 331 K CA 1.182 57.401 56.287 -0.112 0.000 0.933 331 K CB -0.181 32.161 32.500 -0.263 0.000 0.714 331 K HN 0.047 nan 8.250 nan 0.000 0.438 332 R N 0.295 120.740 120.500 -0.091 0.000 2.073 332 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 332 R C 2.547 178.815 176.300 -0.053 0.000 1.134 332 R CA 1.539 57.586 56.100 -0.088 0.000 0.952 332 R CB -0.695 29.555 30.300 -0.084 0.000 0.850 332 R HN 0.250 nan 8.270 nan 0.000 0.433 333 C N 0.674 119.962 119.300 -0.020 0.000 2.401 333 C HA -0.133 4.327 4.460 -0.000 0.000 0.276 333 C C 2.468 177.466 174.990 0.013 0.000 1.233 333 C CA 1.131 60.158 59.018 0.015 0.000 1.753 333 C CB -1.198 26.575 27.740 0.055 0.000 2.029 333 C HN 0.569 nan 8.230 nan 0.000 0.478 334 N N 0.884 119.584 118.700 -0.001 0.000 2.106 334 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 334 N C 1.339 176.850 175.510 0.003 0.000 1.029 334 N CA 1.647 54.698 53.050 0.002 0.000 0.848 334 N CB -0.338 38.143 38.487 -0.010 0.000 1.007 334 N HN 0.436 nan 8.380 nan 0.000 0.423 335 D N -0.324 120.066 120.400 -0.015 0.000 2.144 335 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 335 D C 1.360 177.663 176.300 0.004 0.000 0.978 335 D CA 0.777 54.776 54.000 -0.002 0.000 0.833 335 D CB -0.086 40.692 40.800 -0.037 0.000 0.961 335 D HN 0.372 nan 8.370 nan 0.000 0.470 336 M N 0.139 119.730 119.600 -0.016 0.000 2.686 336 M HA 0.009 4.488 4.480 -0.000 0.000 0.246 336 M C 1.448 177.759 176.300 0.018 0.000 1.096 336 M CA 0.394 55.689 55.300 -0.008 0.000 1.076 336 M CB -0.158 32.435 32.600 -0.012 0.000 1.504 336 M HN 0.038 nan 8.290 nan 0.000 0.524 337 M N -0.818 118.798 119.600 0.027 0.000 2.216 337 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 337 M C 2.039 178.371 176.300 0.053 0.000 1.080 337 M CA 1.457 56.779 55.300 0.036 0.000 1.153 337 M CB -1.670 30.949 32.600 0.032 0.000 1.356 337 M HN 0.197 nan 8.290 nan 0.000 0.432 338 T N 1.397 115.997 114.554 0.076 0.000 2.777 338 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 338 T C 1.752 176.560 174.700 0.180 0.000 1.040 338 T CA 0.777 62.953 62.100 0.127 0.000 1.141 338 T CB -0.446 68.534 68.868 0.187 0.000 0.868 338 T HN 0.165 nan 8.240 nan 0.000 0.444 339 L N 2.090 123.377 121.223 0.108 0.000 2.622 339 L HA 0.306 4.646 4.340 -0.000 0.000 0.233 339 L C 2.158 179.037 176.870 0.015 0.000 1.156 339 L CA 0.608 55.438 54.840 -0.018 0.000 0.866 339 L CB -1.125 40.782 42.059 -0.254 0.000 0.980 339 L HN 0.289 nan 8.230 nan 0.000 0.448 340 G N -0.901 107.929 108.800 0.050 0.000 2.511 340 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 340 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 340 G C 1.500 176.440 174.900 0.066 0.000 1.133 340 G CA 0.122 45.253 45.100 0.051 0.000 0.792 340 G HN 0.321 nan 8.290 nan 0.000 0.539 341 R N 0.084 120.636 120.500 0.085 0.000 2.404 341 R HA 0.199 4.539 4.340 -0.000 0.000 0.236 341 R C 0.122 176.502 176.300 0.133 0.000 1.044 341 R CA -0.641 55.512 56.100 0.088 0.000 1.133 341 R CB -0.993 29.343 30.300 0.061 0.000 1.142 341 R HN 0.190 nan 8.270 nan 0.000 0.512 342 L N 1.590 122.896 121.223 0.138 0.000 2.385 342 L HA 0.300 4.640 4.340 -0.000 0.000 0.285 342 L C -0.115 176.852 176.870 0.162 0.000 1.125 342 L CA -0.016 54.925 54.840 0.169 0.000 0.890 342 L CB 0.208 42.329 42.059 0.104 0.000 1.251 342 L HN 0.136 nan 8.230 nan 0.000 0.445 343 R N 3.946 124.544 120.500 0.164 0.000 2.410 343 R HA 0.561 4.901 4.340 -0.000 0.000 0.288 343 R C 0.681 177.083 176.300 0.169 0.000 1.051 343 R CA 0.385 56.565 56.100 0.133 0.000 1.021 343 R CB 0.742 31.105 30.300 0.104 0.000 1.032 343 R HN 0.869 nan 8.270 nan 0.000 0.481 344 G N 3.247 112.115 108.800 0.113 0.000 2.212 344 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.255 344 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.255 344 G C -0.793 174.128 174.900 0.036 0.000 1.062 344 G CA 0.287 45.444 45.100 0.095 0.000 0.815 344 G HN 0.526 nan 8.290 nan 0.000 0.497 345 F N 1.123 120.945 119.950 -0.213 0.000 2.499 345 F HA 0.629 5.156 4.527 -0.000 0.000 0.333 345 F C -0.125 175.496 175.800 -0.298 0.000 1.138 345 F CA -1.757 55.951 58.000 -0.486 0.000 0.945 345 F CB 1.354 40.120 39.000 -0.390 0.000 1.181 345 F HN 0.034 nan 8.300 nan 0.000 0.435 346 E N 4.134 123.793 120.200 -0.902 0.000 2.290 346 E HA 0.533 4.883 4.350 -0.000 0.000 0.277 346 E C 0.241 176.075 176.600 -1.276 0.000 1.035 346 E CA 0.295 56.220 56.400 -0.792 0.000 0.873 346 E CB 0.960 30.392 29.700 -0.445 0.000 1.029 346 E HN 1.036 nan 8.360 nan 0.000 0.419 347 G N 2.759 111.049 108.800 -0.849 0.000 2.528 347 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.681 347 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.681 347 G C -0.932 173.770 174.900 -0.331 0.000 1.340 347 G CA -1.067 43.655 45.100 -0.630 0.000 0.855 347 G HN 0.345 nan 8.290 nan 0.000 0.649 348 K N 1.753 122.090 120.400 -0.106 0.000 2.310 348 K HA 0.350 4.670 4.320 -0.000 0.000 0.290 348 K C 1.747 178.390 176.600 0.071 0.000 1.077 348 K CA -0.583 55.704 56.287 -0.001 0.000 0.922 348 K CB 0.997 33.498 32.500 0.002 0.000 1.057 348 K HN 0.436 nan 8.250 nan 0.000 0.479 349 L N 2.145 123.433 121.223 0.108 0.000 2.081 349 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 349 L C 2.574 179.476 176.870 0.054 0.000 1.080 349 L CA 1.944 56.789 54.840 0.008 0.000 0.754 349 L CB -0.765 41.304 42.059 0.018 0.000 0.893 349 L HN 0.860 nan 8.230 nan 0.000 0.433 350 T N -1.880 112.739 114.554 0.110 0.000 2.595 350 T HA -0.193 4.156 4.350 -0.000 0.000 0.264 350 T C 1.277 176.141 174.700 0.273 0.000 1.058 350 T CA 0.941 63.150 62.100 0.181 0.000 1.166 350 T CB -0.481 68.496 68.868 0.181 0.000 0.863 350 T HN 0.299 nan 8.240 nan 0.000 0.415 351 A N 1.379 124.306 122.820 0.178 0.000 3.135 351 A HA 0.359 4.679 4.320 -0.000 0.000 0.253 351 A C 0.984 178.616 177.584 0.080 0.000 1.638 351 A CA -0.510 51.602 52.037 0.124 0.000 1.295 351 A CB -0.313 18.708 19.000 0.035 0.000 1.106 351 A HN 0.537 nan 8.150 nan 0.000 0.648 352 Q N 0.421 120.283 119.800 0.104 0.000 2.141 352 Q HA 0.301 4.641 4.340 -0.000 0.000 0.248 352 Q C 0.797 176.924 176.000 0.212 0.000 0.834 352 Q CA 0.462 56.287 55.803 0.035 0.000 1.096 352 Q CB 0.624 29.176 28.738 -0.309 0.000 1.189 352 Q HN 1.082 nan 8.270 nan 0.000 0.471 353 G N 2.016 110.965 108.800 0.248 0.000 2.750 353 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.228 353 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.228 353 G C -0.529 174.544 174.900 0.289 0.000 1.367 353 G CA -0.732 44.518 45.100 0.249 0.000 0.871 353 G HN 0.269 nan 8.290 nan 0.000 0.560 354 K N -0.533 119.962 120.400 0.158 0.000 2.485 354 K HA 0.227 4.547 4.320 -0.000 0.000 0.277 354 K C 0.461 176.990 176.600 -0.118 0.000 0.990 354 K CA -0.412 55.895 56.287 0.033 0.000 0.994 354 K CB 0.637 33.143 32.500 0.010 0.000 0.906 354 K HN 0.534 nan 8.250 nan 0.000 0.488 355 L N 5.472 126.481 121.223 -0.357 0.000 2.363 355 L HA 0.054 4.394 4.340 -0.000 0.000 0.286 355 L C 0.551 177.173 176.870 -0.413 0.000 1.106 355 L CA 0.522 54.901 54.840 -0.768 0.000 0.859 355 L CB -0.199 41.402 42.059 -0.764 0.000 1.223 355 L HN 0.676 nan 8.230 nan 0.000 0.446 356 L N 4.193 125.192 121.223 -0.373 0.000 2.007 356 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 356 L C 1.248 177.916 176.870 -0.336 0.000 1.073 356 L CA 0.914 55.565 54.840 -0.315 0.000 0.744 356 L CB -0.740 41.085 42.059 -0.391 0.000 0.898 356 L HN 0.767 nan 8.230 nan 0.000 0.435 357 G N -1.059 107.534 108.800 -0.344 0.000 2.645 357 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 357 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 357 G C -1.991 172.916 174.900 0.012 0.000 1.415 357 G CA -0.419 44.555 45.100 -0.209 0.000 0.785 357 G HN 0.187 nan 8.290 nan 0.000 0.483 358 Q N -0.417 119.476 119.800 0.156 0.000 2.426 358 Q HA 0.735 5.075 4.340 -0.000 0.000 0.278 358 Q C -2.141 173.945 176.000 0.144 0.000 1.007 358 Q CA -1.030 54.869 55.803 0.159 0.000 0.850 358 Q CB 3.157 31.844 28.738 -0.085 0.000 1.427 358 Q HN 0.411 nan 8.270 nan 0.000 0.391 359 D N 0.277 120.692 120.400 0.025 0.000 2.710 359 D HA 0.296 4.936 4.640 -0.000 0.000 0.276 359 D C -1.176 174.865 176.300 -0.432 0.000 1.267 359 D CA -0.451 53.418 54.000 -0.218 0.000 0.772 359 D CB 2.599 43.228 40.800 -0.285 0.000 1.299 359 D HN 0.529 nan 8.370 nan 0.000 0.421 360 T N 0.958 115.185 114.554 -0.545 0.000 2.806 360 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 360 T C -0.673 173.611 174.700 -0.694 0.000 0.966 360 T CA -0.003 61.848 62.100 -0.415 0.000 1.060 360 T CB 0.078 68.812 68.868 -0.224 0.000 0.927 360 T HN 0.098 nan 8.240 nan 0.000 0.485 361 F N 1.106 120.996 119.950 -0.099 0.000 2.629 361 F HA 0.481 5.008 4.527 0.000 0.000 0.316 361 F C -0.547 175.271 175.800 0.029 0.000 1.081 361 F CA -1.348 56.614 58.000 -0.064 0.000 0.954 361 F CB 1.391 40.296 39.000 -0.160 0.000 1.337 361 F HN 0.496 nan 8.300 nan 0.000 0.474 362 W N 3.526 124.873 121.300 0.078 0.000 2.349 362 W HA 0.647 5.307 4.660 0.000 0.000 0.309 362 W C -1.801 174.693 176.519 -0.042 0.000 1.083 362 W CA -0.776 56.568 57.345 -0.001 0.000 1.224 362 W CB 1.451 30.901 29.460 -0.016 0.000 1.256 362 W HN 0.169 nan 8.180 nan 0.000 0.461 363 V N 7.163 126.802 119.914 -0.458 0.000 2.275 363 V HA 0.133 4.253 4.120 -0.000 0.000 0.272 363 V C 0.579 176.428 176.094 -0.408 0.000 1.028 363 V CA -0.209 61.865 62.300 -0.376 0.000 0.810 363 V CB 0.858 32.431 31.823 -0.417 0.000 1.043 363 V HN 0.510 nan 8.190 nan 0.000 0.453 364 T N 4.016 118.428 114.554 -0.237 0.000 2.770 364 T HA 0.668 5.017 4.350 -0.000 0.000 0.281 364 T C -0.211 174.391 174.700 -0.164 0.000 0.981 364 T CA -0.641 61.363 62.100 -0.160 0.000 0.955 364 T CB 0.858 69.712 68.868 -0.025 0.000 1.060 364 T HN 0.929 nan 8.240 nan 0.000 0.531 365 E N -1.048 119.067 120.200 -0.141 0.000 2.584 365 E HA 0.325 4.675 4.350 -0.000 0.000 0.295 365 E C -3.269 173.260 176.600 -0.119 0.000 1.109 365 E CA -1.651 54.654 56.400 -0.158 0.000 0.900 365 E CB 0.443 29.986 29.700 -0.261 0.000 1.195 365 E HN 0.346 nan 8.360 nan 0.000 0.433 375 R N 0.929 121.385 120.500 -0.074 0.000 2.470 375 R HA 0.334 4.674 4.340 -0.000 0.000 0.296 375 R C 0.606 176.784 176.300 -0.204 0.000 1.187 375 R CA -0.273 55.761 56.100 -0.109 0.000 1.310 375 R CB 0.616 30.842 30.300 -0.122 0.000 1.369 375 R HN 0.977 nan 8.270 nan 0.000 0.733 376 G N 2.389 111.081 108.800 -0.180 0.000 2.349 376 G HA2 0.033 3.993 3.960 -0.000 0.000 0.232 376 G HA3 0.033 3.993 3.960 -0.000 0.000 0.232 376 G C 0.041 174.388 174.900 -0.923 0.000 1.240 376 G CA 0.009 44.778 45.100 -0.551 0.000 0.870 376 G HN 0.472 nan 8.290 nan 0.000 0.528 377 R N 1.704 121.283 120.500 -1.536 0.000 2.725 377 R HA 0.250 4.590 4.340 -0.000 0.000 0.276 377 R C -1.079 174.805 176.300 -0.694 0.000 1.189 377 R CA -0.821 54.757 56.100 -0.869 0.000 1.083 377 R CB 0.989 31.007 30.300 -0.471 0.000 1.262 377 R HN 0.561 nan 8.270 nan 0.000 0.415 378 E N 3.788 123.793 120.200 -0.325 0.000 2.257 378 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 378 E C -0.762 175.811 176.600 -0.045 0.000 1.049 378 E CA -0.316 56.068 56.400 -0.027 0.000 0.876 378 E CB 0.751 30.537 29.700 0.143 0.000 1.035 378 E HN 0.366 nan 8.360 nan 0.000 0.419 379 R N 3.380 123.868 120.500 -0.019 0.000 2.698 379 R HA 0.325 4.665 4.340 -0.000 0.000 0.275 379 R C -1.029 175.274 176.300 0.005 0.000 1.001 379 R CA -1.119 54.980 56.100 -0.002 0.000 0.896 379 R CB 1.718 32.009 30.300 -0.014 0.000 1.218 379 R HN 0.439 nan 8.270 nan 0.000 0.462 380 R N 1.163 121.631 120.500 -0.054 0.000 2.221 380 R HA 0.316 4.656 4.340 -0.000 0.000 0.327 380 R C -0.960 175.155 176.300 -0.307 0.000 1.033 380 R CA -0.233 55.722 56.100 -0.242 0.000 0.887 380 R CB 0.904 30.941 30.300 -0.439 0.000 1.057 380 R HN 0.300 nan 8.270 nan 0.000 0.455 381 V N 6.866 126.628 119.914 -0.254 0.000 2.328 381 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 381 V C -0.436 175.534 176.094 -0.207 0.000 1.021 381 V CA -0.471 61.703 62.300 -0.210 0.000 0.838 381 V CB 0.532 32.275 31.823 -0.133 0.000 0.999 381 V HN 0.598 nan 8.190 nan 0.000 0.447 382 F N 5.207 125.155 119.950 -0.003 0.000 2.379 382 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 382 F C -0.015 175.876 175.800 0.152 0.000 1.096 382 F CA -0.636 57.408 58.000 0.074 0.000 1.105 382 F CB 1.540 40.593 39.000 0.088 0.000 1.189 382 F HN 0.322 nan 8.300 nan 0.000 0.515 383 L N 4.746 126.122 121.223 0.256 0.000 2.372 383 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 383 L C -1.644 175.198 176.870 -0.047 0.000 0.989 383 L CA -0.689 54.201 54.840 0.083 0.000 0.841 383 L CB 0.061 41.943 42.059 -0.297 0.000 1.225 383 L HN 0.422 nan 8.230 nan 0.000 0.414 384 F N 2.151 122.078 119.950 -0.039 0.000 2.457 384 F HA 0.426 4.953 4.527 0.000 0.000 0.330 384 F C 1.506 177.289 175.800 -0.029 0.000 1.069 384 F CA -0.486 57.493 58.000 -0.036 0.000 1.009 384 F CB 1.164 40.150 39.000 -0.023 0.000 1.276 384 F HN 0.530 nan 8.300 nan 0.000 0.492 385 E N -0.358 119.951 120.200 0.183 0.000 2.204 385 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 385 E C 1.254 177.914 176.600 0.101 0.000 0.989 385 E CA 1.044 57.508 56.400 0.108 0.000 0.824 385 E CB 0.008 29.756 29.700 0.081 0.000 0.756 385 E HN 0.600 nan 8.360 nan 0.000 0.477 386 Q N -0.516 119.363 119.800 0.131 0.000 2.317 386 Q HA 0.296 4.636 4.340 -0.000 0.000 0.220 386 Q C 0.377 176.417 176.000 0.066 0.000 0.873 386 Q CA 0.160 56.011 55.803 0.079 0.000 0.936 386 Q CB 1.447 30.221 28.738 0.060 0.000 1.105 386 Q HN 0.165 nan 8.270 nan 0.000 0.520 387 I N 0.512 121.133 120.570 0.084 0.000 2.947 387 I HA 0.291 4.461 4.170 -0.000 0.000 0.301 387 I C -1.816 174.344 176.117 0.073 0.000 1.453 387 I CA -1.141 60.180 61.300 0.036 0.000 0.984 387 I CB 2.543 40.506 38.000 -0.062 0.000 1.333 387 I HN -0.050 nan 8.210 nan 0.000 0.475 388 I N 3.761 124.331 120.570 0.000 0.000 2.466 388 I HA 0.585 4.755 4.170 -0.000 0.000 0.289 388 I C -1.402 174.569 176.117 -0.243 0.000 1.026 388 I CA -0.635 60.634 61.300 -0.051 0.000 1.078 388 I CB 1.874 39.830 38.000 -0.073 0.000 1.249 388 I HN 0.337 nan 8.210 nan 0.000 0.429 389 I N 5.389 125.843 120.570 -0.193 0.000 2.441 389 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 389 I C -0.871 175.035 176.117 -0.350 0.000 0.994 389 I CA -0.507 60.657 61.300 -0.227 0.000 1.144 389 I CB 1.963 39.910 38.000 -0.088 0.000 1.314 389 I HN 0.464 nan 8.210 nan 0.000 0.445 390 F N 3.677 123.516 119.950 -0.186 0.000 2.420 390 F HA 0.486 5.013 4.527 -0.000 0.000 0.342 390 F C 0.305 175.995 175.800 -0.183 0.000 1.113 390 F CA -0.217 57.652 58.000 -0.218 0.000 1.059 390 F CB 1.659 40.461 39.000 -0.330 0.000 1.128 390 F HN 0.321 nan 8.300 nan 0.000 0.475 391 S N 1.518 117.263 115.700 0.075 0.000 2.546 391 S HA 0.256 4.726 4.470 -0.000 0.000 0.274 391 S C -1.177 173.484 174.600 0.102 0.000 1.121 391 S CA -1.023 57.234 58.200 0.096 0.000 0.887 391 S CB 2.028 65.334 63.200 0.176 0.000 1.094 391 S HN 0.627 nan 8.310 nan 0.000 0.474 392 E N 1.555 121.840 120.200 0.143 0.000 2.167 392 E HA 0.578 4.928 4.350 -0.000 0.000 0.284 392 E C -0.302 176.440 176.600 0.236 0.000 1.016 392 E CA -0.589 55.891 56.400 0.133 0.000 0.817 392 E CB 0.825 30.573 29.700 0.080 0.000 1.080 392 E HN 0.734 nan 8.360 nan 0.000 0.397 393 A N 4.717 127.678 122.820 0.234 0.000 2.371 393 A HA 0.386 4.706 4.320 -0.000 0.000 0.257 393 A C -0.355 177.275 177.584 0.076 0.000 1.089 393 A CA -0.364 51.824 52.037 0.251 0.000 0.794 393 A CB 0.298 19.450 19.000 0.254 0.000 1.029 393 A HN 0.731 nan 8.150 nan 0.000 0.488 394 L N 3.305 124.512 121.223 -0.027 0.000 2.556 394 L HA 0.385 4.724 4.340 -0.000 0.000 0.243 394 L C 0.951 177.787 176.870 -0.056 0.000 1.331 394 L CA -0.545 54.274 54.840 -0.034 0.000 0.927 394 L CB 0.589 42.625 42.059 -0.038 0.000 1.219 394 L HN 0.863 nan 8.230 nan 0.000 0.490 405 G N -0.923 107.552 108.800 -0.542 0.000 2.435 405 G HA2 0.442 4.402 3.960 -0.000 0.000 0.603 405 G HA3 0.442 4.402 3.960 -0.000 0.000 0.603 405 G C -2.014 172.619 174.900 -0.445 0.000 1.496 405 G CA -0.934 43.920 45.100 -0.409 0.000 0.896 405 G HN 0.402 nan 8.290 nan 0.000 0.657 406 Y N -0.622 119.747 120.300 0.114 0.000 2.602 406 Y HA 0.814 5.364 4.550 -0.000 0.000 0.342 406 Y C 0.551 176.532 175.900 0.134 0.000 1.029 406 Y CA -0.754 57.432 58.100 0.144 0.000 1.080 406 Y CB 2.427 41.033 38.460 0.242 0.000 1.284 406 Y HN 1.117 nan 8.280 nan 0.000 0.485 407 V N -0.953 119.155 119.914 0.323 0.000 2.789 407 V HA 0.553 4.673 4.120 -0.000 0.000 0.311 407 V C -1.459 174.789 176.094 0.257 0.000 1.073 407 V CA -1.137 61.310 62.300 0.244 0.000 0.921 407 V CB 1.541 33.467 31.823 0.171 0.000 1.009 407 V HN 0.752 nan 8.190 nan 0.000 0.426 408 Y N 4.557 124.944 120.300 0.145 0.000 2.346 408 Y HA 0.526 5.076 4.550 -0.000 0.000 0.330 408 Y C 0.950 176.921 175.900 0.119 0.000 1.178 408 Y CA 0.371 58.548 58.100 0.129 0.000 1.331 408 Y CB 1.324 39.882 38.460 0.163 0.000 1.253 408 Y HN 0.829 nan 8.280 nan 0.000 0.529 409 K N 2.882 122.971 120.400 -0.518 0.000 2.625 409 K HA 0.245 4.564 4.320 -0.000 0.000 0.202 409 K C -0.638 175.668 176.600 -0.489 0.000 1.412 409 K CA 0.003 56.094 56.287 -0.325 0.000 0.989 409 K CB 0.268 32.681 32.500 -0.145 0.000 1.682 409 K HN 0.702 nan 8.250 nan 0.000 0.496 410 N N -0.225 118.130 118.700 -0.575 0.000 2.610 410 N HA 0.296 5.036 4.740 -0.000 0.000 0.264 410 N C -1.525 173.857 175.510 -0.212 0.000 1.348 410 N CA -0.423 52.434 53.050 -0.322 0.000 0.819 410 N CB 2.465 40.916 38.487 -0.060 0.000 1.521 410 N HN 0.081 nan 8.380 nan 0.000 0.497 411 S N 0.103 115.840 115.700 0.061 0.000 2.667 411 S HA 0.787 5.257 4.470 -0.000 0.000 0.292 411 S C -1.297 173.371 174.600 0.113 0.000 1.126 411 S CA -0.657 57.604 58.200 0.102 0.000 0.881 411 S CB 1.183 64.564 63.200 0.301 0.000 1.132 411 S HN 0.437 nan 8.310 nan 0.000 0.492 412 I N 1.031 121.635 120.570 0.058 0.000 2.571 412 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 412 I C -0.532 175.632 176.117 0.079 0.000 1.134 412 I CA -0.671 60.692 61.300 0.104 0.000 1.052 412 I CB 2.182 40.255 38.000 0.121 0.000 1.237 412 I HN 0.575 nan 8.210 nan 0.000 0.435 413 K N 3.835 124.293 120.400 0.097 0.000 2.350 413 K HA 0.184 4.504 4.320 -0.000 0.000 0.279 413 K C 0.985 177.632 176.600 0.079 0.000 1.027 413 K CA -0.233 56.102 56.287 0.081 0.000 0.969 413 K CB 2.116 34.666 32.500 0.083 0.000 0.954 413 K HN 0.401 nan 8.250 nan 0.000 0.474 414 V N 1.969 121.926 119.914 0.071 0.000 2.720 414 V HA -0.221 3.899 4.120 -0.000 0.000 0.256 414 V C 2.357 178.495 176.094 0.072 0.000 1.082 414 V CA 1.918 64.261 62.300 0.072 0.000 1.101 414 V CB -0.325 31.537 31.823 0.066 0.000 0.693 414 V HN 0.874 nan 8.190 nan 0.000 0.479 415 S N -0.323 115.419 115.700 0.071 0.000 2.465 415 S HA -0.178 4.292 4.470 -0.000 0.000 0.241 415 S C 1.386 176.029 174.600 0.072 0.000 1.000 415 S CA 1.502 59.745 58.200 0.072 0.000 0.964 415 S CB -0.398 62.842 63.200 0.067 0.000 0.763 415 S HN 0.869 nan 8.310 nan 0.000 0.512 416 C N 0.181 119.528 119.300 0.078 0.000 3.359 416 C HA 0.596 5.056 4.460 -0.000 0.000 0.258 416 C C -0.231 174.815 174.990 0.093 0.000 1.840 416 C CA -1.451 57.615 59.018 0.080 0.000 1.746 416 C CB -1.758 26.030 27.740 0.080 0.000 3.306 416 C HN 0.414 nan 8.230 nan 0.000 0.485 417 L N 2.810 124.090 121.223 0.095 0.000 2.417 417 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 417 L C 0.383 177.316 176.870 0.104 0.000 1.158 417 L CA 0.646 55.552 54.840 0.110 0.000 0.819 417 L CB 0.823 42.946 42.059 0.107 0.000 1.112 417 L HN 0.519 nan 8.230 nan 0.000 0.458 418 G N 4.034 112.907 108.800 0.122 0.000 2.660 418 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 418 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 418 G C -2.327 172.656 174.900 0.138 0.000 1.369 418 G CA -0.511 44.656 45.100 0.111 0.000 0.912 418 G HN 0.710 nan 8.290 nan 0.000 0.479 419 L N -0.117 121.181 121.223 0.126 0.000 2.493 419 L HA 0.767 5.107 4.340 -0.000 0.000 0.265 419 L C -1.063 175.886 176.870 0.131 0.000 0.954 419 L CA -0.731 54.204 54.840 0.158 0.000 0.844 419 L CB 2.301 44.442 42.059 0.136 0.000 1.302 419 L HN 0.634 nan 8.230 nan 0.000 0.405 420 E N 3.122 123.420 120.200 0.163 0.000 2.255 420 E HA 0.638 4.988 4.350 -0.000 0.000 0.256 420 E C -0.980 175.726 176.600 0.176 0.000 0.887 420 E CA -0.566 55.912 56.400 0.131 0.000 0.782 420 E CB 1.560 31.322 29.700 0.103 0.000 1.214 420 E HN 0.934 nan 8.360 nan 0.000 0.417 421 G N 2.704 111.587 108.800 0.137 0.000 2.437 421 G HA2 0.235 4.195 3.960 -0.000 0.000 0.319 421 G HA3 0.235 4.195 3.960 -0.000 0.000 0.319 421 G C 0.076 175.056 174.900 0.132 0.000 1.158 421 G CA -0.480 44.712 45.100 0.153 0.000 0.899 421 G HN 0.801 nan 8.290 nan 0.000 0.502 422 N N -0.590 118.204 118.700 0.157 0.000 2.754 422 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 422 N C 0.390 175.960 175.510 0.100 0.000 1.093 422 N CA 0.235 53.356 53.050 0.119 0.000 0.699 422 N CB -0.819 37.717 38.487 0.081 0.000 1.016 422 N HN 0.475 nan 8.380 nan 0.000 0.552 423 L N 1.284 122.576 121.223 0.115 0.000 2.742 423 L HA -0.184 4.156 4.340 -0.000 0.000 0.297 423 L C 1.176 178.081 176.870 0.058 0.000 1.238 423 L CA 1.168 56.057 54.840 0.080 0.000 0.895 423 L CB 0.195 42.296 42.059 0.069 0.000 1.166 423 L HN 0.346 nan 8.230 nan 0.000 0.494 424 Q N 3.656 123.483 119.800 0.045 0.000 2.386 424 Q HA -0.312 4.028 4.340 -0.000 0.000 0.361 424 Q C 1.133 177.155 176.000 0.035 0.000 1.325 424 Q CA 0.945 56.769 55.803 0.034 0.000 1.097 424 Q CB -1.371 27.383 28.738 0.027 0.000 1.303 424 Q HN 1.126 nan 8.270 nan 0.000 0.377 425 G N -0.150 108.675 108.800 0.040 0.000 2.336 425 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 425 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 425 G C -0.075 174.852 174.900 0.045 0.000 1.053 425 G CA 0.128 45.250 45.100 0.038 0.000 0.625 425 G HN 0.523 nan 8.290 nan 0.000 0.511 426 D N 2.056 122.486 120.400 0.051 0.000 2.343 426 D HA 0.455 5.095 4.640 -0.000 0.000 0.255 426 D C -0.574 175.773 176.300 0.079 0.000 1.187 426 D CA -1.896 52.138 54.000 0.056 0.000 0.875 426 D CB 1.381 42.212 40.800 0.052 0.000 1.136 426 D HN 0.138 nan 8.370 nan 0.000 0.469 427 P HA -0.075 nan 4.420 nan 0.000 0.218 427 P C 0.954 178.330 177.300 0.126 0.000 1.148 427 P CA 0.786 63.939 63.100 0.088 0.000 0.822 427 P CB 0.254 31.994 31.700 0.067 0.000 0.784 428 C N -1.561 117.812 119.300 0.120 0.000 2.626 428 C HA 0.193 4.653 4.460 -0.000 0.000 0.266 428 C C 1.144 176.254 174.990 0.200 0.000 1.317 428 C CA -0.175 58.936 59.018 0.155 0.000 1.716 428 C CB -1.389 26.411 27.740 0.101 0.000 1.819 428 C HN 0.150 nan 8.230 nan 0.000 0.578 429 R N 0.571 121.178 120.500 0.179 0.000 2.445 429 R HA 0.639 4.979 4.340 -0.000 0.000 0.308 429 R C -0.694 175.755 176.300 0.249 0.000 0.961 429 R CA -0.189 55.996 56.100 0.142 0.000 0.862 429 R CB 1.379 31.724 30.300 0.075 0.000 1.144 429 R HN 0.382 nan 8.270 nan 0.000 0.447 430 F N -0.357 119.612 119.950 0.032 0.000 2.726 430 F HA 0.911 5.438 4.527 -0.000 0.000 0.324 430 F C -1.441 174.370 175.800 0.019 0.000 1.140 430 F CA -1.561 56.456 58.000 0.028 0.000 0.964 430 F CB 1.208 40.229 39.000 0.034 0.000 1.399 430 F HN 0.483 nan 8.300 nan 0.000 0.491 431 A N 1.321 124.218 122.820 0.129 0.000 2.414 431 A HA 0.824 5.144 4.320 -0.000 0.000 0.306 431 A C -1.829 175.871 177.584 0.194 0.000 1.054 431 A CA -0.776 51.280 52.037 0.031 0.000 0.724 431 A CB 1.436 20.462 19.000 0.044 0.000 1.267 431 A HN 0.835 nan 8.150 nan 0.000 0.418 432 L N 1.240 122.566 121.223 0.171 0.000 2.346 432 L HA 0.732 5.072 4.340 -0.000 0.000 0.276 432 L C 0.114 177.140 176.870 0.259 0.000 1.006 432 L CA -0.462 54.532 54.840 0.257 0.000 0.817 432 L CB 2.406 44.645 42.059 0.300 0.000 1.272 432 L HN 0.786 nan 8.230 nan 0.000 0.421 433 T N 0.457 115.138 114.554 0.213 0.000 2.861 433 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 433 T C -0.854 173.949 174.700 0.172 0.000 1.003 433 T CA -0.470 61.731 62.100 0.170 0.000 0.977 433 T CB 1.659 70.590 68.868 0.105 0.000 0.996 433 T HN 0.489 nan 8.240 nan 0.000 0.448 434 S N 4.335 120.140 115.700 0.175 0.000 2.520 434 S HA 0.518 4.988 4.470 -0.000 0.000 0.324 434 S C -0.394 174.268 174.600 0.104 0.000 1.069 434 S CA -0.833 57.462 58.200 0.157 0.000 1.121 434 S CB 0.121 63.449 63.200 0.213 0.000 0.971 434 S HN 0.785 nan 8.310 nan 0.000 0.463 435 R N 3.781 124.332 120.500 0.084 0.000 2.320 435 R HA 0.573 4.912 4.340 -0.000 0.000 0.319 435 R C 0.190 176.524 176.300 0.058 0.000 0.969 435 R CA -0.381 55.756 56.100 0.061 0.000 0.857 435 R CB 0.774 31.105 30.300 0.051 0.000 1.160 435 R HN 0.718 nan 8.270 nan 0.000 0.491 436 G N 2.687 111.520 108.800 0.054 0.000 2.509 436 G HA2 0.378 4.338 3.960 -0.000 0.000 0.328 436 G HA3 0.378 4.338 3.960 -0.000 0.000 0.328 436 G C -1.617 173.306 174.900 0.038 0.000 1.194 436 G CA -1.122 44.008 45.100 0.050 0.000 0.967 436 G HN 0.503 nan 8.290 nan 0.000 0.488 437 P HA 0.033 nan 4.420 nan 0.000 0.220 437 P C 0.764 178.078 177.300 0.023 0.000 1.152 437 P CA 1.107 64.222 63.100 0.025 0.000 0.812 437 P CB 0.618 32.331 31.700 0.023 0.000 0.792 438 E N -0.471 119.745 120.200 0.027 0.000 2.332 438 E HA 0.184 4.534 4.350 -0.000 0.000 0.202 438 E C 1.404 178.019 176.600 0.027 0.000 0.877 438 E CA 0.107 56.522 56.400 0.024 0.000 0.979 438 E CB -0.159 29.554 29.700 0.023 0.000 0.969 438 E HN 0.122 nan 8.360 nan 0.000 0.495 439 G N 1.193 110.014 108.800 0.035 0.000 2.580 439 G HA2 0.408 4.368 3.960 -0.000 0.000 0.278 439 G HA3 0.408 4.368 3.960 -0.000 0.000 0.278 439 G C 0.382 175.302 174.900 0.033 0.000 1.212 439 G CA -0.001 45.122 45.100 0.038 0.000 0.939 439 G HN 0.127 nan 8.290 nan 0.000 0.513 440 G N -1.484 107.335 108.800 0.031 0.000 2.489 440 G HA2 0.440 4.400 3.960 -0.000 0.000 0.271 440 G HA3 0.440 4.400 3.960 -0.000 0.000 0.271 440 G C -0.377 174.537 174.900 0.024 0.000 1.427 440 G CA -0.704 44.409 45.100 0.021 0.000 1.057 440 G HN 0.594 nan 8.290 nan 0.000 0.532 441 I N 0.818 121.393 120.570 0.008 0.000 2.420 441 I HA 0.231 4.401 4.170 -0.000 0.000 0.282 441 I C -0.513 175.588 176.117 -0.027 0.000 1.019 441 I CA -0.427 60.876 61.300 0.006 0.000 1.130 441 I CB 1.635 39.636 38.000 0.002 0.000 1.262 441 I HN 0.250 nan 8.210 nan 0.000 0.454 442 Q N 6.088 125.876 119.800 -0.020 0.000 2.226 442 Q HA 0.587 4.927 4.340 -0.000 0.000 0.256 442 Q C -0.536 175.370 176.000 -0.156 0.000 0.962 442 Q CA -0.710 55.015 55.803 -0.130 0.000 0.887 442 Q CB 3.060 31.766 28.738 -0.053 0.000 1.282 442 Q HN 0.537 nan 8.270 nan 0.000 0.449 443 R N 1.805 122.074 120.500 -0.385 0.000 2.549 443 R HA 0.324 4.664 4.340 -0.000 0.000 0.291 443 R C -1.785 174.287 176.300 -0.380 0.000 1.164 443 R CA -0.281 55.675 56.100 -0.239 0.000 0.973 443 R CB 0.880 31.107 30.300 -0.121 0.000 1.210 443 R HN 0.559 nan 8.270 nan 0.000 0.422 444 Y N 2.558 122.802 120.300 -0.094 0.000 2.335 444 Y HA 0.356 4.905 4.550 -0.000 0.000 0.338 444 Y C 0.120 175.895 175.900 -0.208 0.000 0.977 444 Y CA -0.925 57.055 58.100 -0.201 0.000 1.114 444 Y CB 2.205 40.474 38.460 -0.319 0.000 1.182 444 Y HN 0.121 nan 8.280 nan 0.000 0.463 445 V N 5.581 125.434 119.914 -0.102 0.000 2.334 445 V HA 0.197 4.317 4.120 -0.000 0.000 0.267 445 V C -0.030 175.913 176.094 -0.253 0.000 1.040 445 V CA -0.629 61.575 62.300 -0.160 0.000 0.866 445 V CB 0.331 32.101 31.823 -0.089 0.000 1.019 445 V HN 0.602 nan 8.190 nan 0.000 0.468 446 L N 5.340 126.250 121.223 -0.522 0.000 2.281 446 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 446 L C 0.099 176.743 176.870 -0.378 0.000 1.074 446 L CA 0.145 54.621 54.840 -0.608 0.000 0.817 446 L CB 1.213 42.492 42.059 -1.300 0.000 1.168 446 L HN 0.698 nan 8.230 nan 0.000 0.434 447 Q N 2.494 122.293 119.800 -0.001 0.000 2.316 447 Q HA 0.664 5.004 4.340 -0.000 0.000 0.264 447 Q C -0.945 175.223 176.000 0.280 0.000 0.987 447 Q CA -0.501 55.383 55.803 0.136 0.000 0.852 447 Q CB 2.226 31.058 28.738 0.157 0.000 1.287 447 Q HN 0.788 nan 8.270 nan 0.000 0.448 448 A N 2.468 125.455 122.820 0.278 0.000 2.269 448 A HA 0.802 5.122 4.320 -0.000 0.000 0.327 448 A C 0.173 177.781 177.584 0.041 0.000 1.112 448 A CA 0.148 52.312 52.037 0.212 0.000 0.865 448 A CB 0.992 20.186 19.000 0.325 0.000 1.227 448 A HN 0.968 nan 8.150 nan 0.000 0.498 449 A N -0.100 122.677 122.820 -0.072 0.000 1.838 449 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 449 A C 0.826 178.392 177.584 -0.030 0.000 1.273 449 A CA 1.496 53.493 52.037 -0.066 0.000 0.602 449 A CB -0.614 18.319 19.000 -0.112 0.000 0.934 449 A HN 0.768 nan 8.150 nan 0.000 0.461 450 D N -0.380 120.000 120.400 -0.033 0.000 2.317 450 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 450 D C -1.824 174.499 176.300 0.038 0.000 1.174 450 D CA -2.162 51.838 54.000 -0.000 0.000 0.866 450 D CB 1.237 42.035 40.800 -0.004 0.000 1.127 450 D HN -0.060 nan 8.370 nan 0.000 0.467 451 P HA -0.142 nan 4.420 nan 0.000 0.216 451 P C 0.872 178.224 177.300 0.087 0.000 1.150 451 P CA 1.279 64.423 63.100 0.074 0.000 0.843 451 P CB 0.091 31.824 31.700 0.056 0.000 0.787 452 A N -1.235 121.625 122.820 0.068 0.000 2.172 452 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 452 A C 2.140 179.787 177.584 0.105 0.000 1.154 452 A CA 1.001 53.082 52.037 0.073 0.000 0.701 452 A CB -1.359 17.672 19.000 0.052 0.000 0.789 452 A HN 0.176 nan 8.150 nan 0.000 0.465 453 I N -1.651 118.989 120.570 0.117 0.000 2.585 453 I HA -0.095 4.075 4.170 -0.000 0.000 0.254 453 I C 2.710 179.003 176.117 0.293 0.000 1.129 453 I CA 1.026 62.434 61.300 0.180 0.000 1.455 453 I CB -0.159 37.885 38.000 0.073 0.000 1.111 453 I HN 0.429 nan 8.210 nan 0.000 0.433 454 S N 0.632 116.490 115.700 0.263 0.000 2.343 454 S HA -0.222 4.248 4.470 -0.000 0.000 0.219 454 S C 2.069 176.772 174.600 0.172 0.000 1.033 454 S CA 1.405 59.795 58.200 0.316 0.000 1.014 454 S CB -0.131 63.264 63.200 0.326 0.000 0.915 454 S HN 0.319 nan 8.310 nan 0.000 0.435 455 Q N 1.048 120.927 119.800 0.132 0.000 2.096 455 Q HA -0.143 4.197 4.340 -0.000 0.000 0.208 455 Q C 2.556 178.606 176.000 0.083 0.000 0.993 455 Q CA 1.756 57.605 55.803 0.077 0.000 0.862 455 Q CB -1.203 27.578 28.738 0.072 0.000 0.915 455 Q HN 0.685 nan 8.270 nan 0.000 0.416 456 A N 0.060 122.963 122.820 0.139 0.000 1.873 456 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 456 A C 1.906 179.574 177.584 0.140 0.000 1.193 456 A CA 1.695 53.815 52.037 0.139 0.000 0.629 456 A CB -1.202 17.905 19.000 0.178 0.000 0.826 456 A HN 0.459 nan 8.150 nan 0.000 0.447 457 W N -0.194 121.080 121.300 -0.042 0.000 2.355 457 W HA -0.082 4.578 4.660 -0.000 0.000 0.309 457 W C 2.179 178.555 176.519 -0.238 0.000 1.206 457 W CA 1.288 58.564 57.345 -0.116 0.000 1.284 457 W CB -0.572 28.809 29.460 -0.131 0.000 1.145 457 W HN 0.292 nan 8.180 nan 0.000 0.502 458 I N 0.259 120.732 120.570 -0.160 0.000 2.091 458 I HA -0.424 3.746 4.170 -0.000 0.000 0.239 458 I C 2.530 178.603 176.117 -0.072 0.000 1.061 458 I CA 1.886 63.056 61.300 -0.215 0.000 1.317 458 I CB -0.729 37.163 38.000 -0.181 0.000 1.031 458 I HN -0.078 nan 8.210 nan 0.000 0.401 459 K N -0.099 120.284 120.400 -0.028 0.000 2.044 459 K HA -0.309 4.011 4.320 -0.000 0.000 0.210 459 K C 2.236 178.820 176.600 -0.026 0.000 1.049 459 K CA 2.129 58.407 56.287 -0.016 0.000 0.927 459 K CB -0.222 32.281 32.500 0.005 0.000 0.713 459 K HN 0.383 nan 8.250 nan 0.000 0.443 460 H N -0.686 118.322 119.070 -0.104 0.000 2.363 460 H HA -0.030 4.525 4.556 -0.000 0.000 0.301 460 H C 1.804 177.056 175.328 -0.126 0.000 1.074 460 H CA 1.675 57.640 56.048 -0.138 0.000 1.354 460 H CB 0.239 29.863 29.762 -0.230 0.000 1.397 460 H HN -0.005 nan 8.280 nan 0.000 0.516 461 V N 0.619 120.553 119.914 0.033 0.000 2.358 461 V HA -0.213 3.906 4.120 -0.000 0.000 0.246 461 V C 2.641 178.735 176.094 -0.001 0.000 1.047 461 V CA 1.479 63.795 62.300 0.028 0.000 1.035 461 V CB -1.085 30.772 31.823 0.056 0.000 0.658 461 V HN 0.645 nan 8.190 nan 0.000 0.452 462 A N -1.003 121.806 122.820 -0.017 0.000 2.076 462 A HA -0.308 4.012 4.320 -0.000 0.000 0.220 462 A C 2.174 179.736 177.584 -0.036 0.000 1.160 462 A CA 2.213 54.240 52.037 -0.016 0.000 0.653 462 A CB -0.398 18.591 19.000 -0.018 0.000 0.801 462 A HN 0.624 nan 8.150 nan 0.000 0.455 463 Q N -0.670 119.080 119.800 -0.083 0.000 2.107 463 Q HA 0.106 4.446 4.340 -0.000 0.000 0.195 463 Q C 1.935 177.870 176.000 -0.108 0.000 0.964 463 Q CA 0.848 56.578 55.803 -0.122 0.000 0.833 463 Q CB -0.143 28.453 28.738 -0.237 0.000 0.910 463 Q HN 0.661 nan 8.270 nan 0.000 0.465 464 I N 0.907 121.404 120.570 -0.123 0.000 2.185 464 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 464 I C 2.053 178.161 176.117 -0.015 0.000 1.088 464 I CA 1.295 62.558 61.300 -0.063 0.000 1.347 464 I CB -0.458 37.539 38.000 -0.005 0.000 1.041 464 I HN 0.310 nan 8.210 nan 0.000 0.415 465 L N 0.331 121.554 121.223 0.000 0.000 2.027 465 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 465 L C 2.678 179.562 176.870 0.023 0.000 1.074 465 L CA 1.489 56.343 54.840 0.024 0.000 0.745 465 L CB -0.643 41.436 42.059 0.033 0.000 0.898 465 L HN 0.269 nan 8.230 nan 0.000 0.433 466 E N 0.274 120.478 120.200 0.006 0.000 2.097 466 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 466 E C 2.186 178.801 176.600 0.026 0.000 1.000 466 E CA 1.883 58.291 56.400 0.013 0.000 0.804 466 E CB 0.045 29.742 29.700 -0.005 0.000 0.740 466 E HN 0.530 nan 8.360 nan 0.000 0.454 467 S N -0.032 115.675 115.700 0.011 0.000 2.395 467 S HA -0.163 4.306 4.470 -0.000 0.000 0.225 467 S C 2.115 176.755 174.600 0.066 0.000 1.027 467 S CA 0.844 59.061 58.200 0.027 0.000 0.965 467 S CB -0.089 63.104 63.200 -0.011 0.000 0.812 467 S HN 0.337 nan 8.310 nan 0.000 0.482 468 Q N 2.442 122.277 119.800 0.057 0.000 2.124 468 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 468 Q C 2.290 178.373 176.000 0.139 0.000 0.977 468 Q CA 1.712 57.578 55.803 0.105 0.000 0.850 468 Q CB -0.234 28.548 28.738 0.074 0.000 0.901 468 Q HN 0.860 nan 8.270 nan 0.000 0.429 469 R N -0.516 120.036 120.500 0.088 0.000 2.299 469 R HA 0.008 4.347 4.340 -0.000 0.000 0.197 469 R C 1.358 177.697 176.300 0.066 0.000 0.971 469 R CA 0.952 57.092 56.100 0.067 0.000 1.030 469 R CB -0.014 30.315 30.300 0.048 0.000 0.932 469 R HN 0.108 nan 8.270 nan 0.000 0.477 470 D N 0.805 121.264 120.400 0.099 0.000 2.103 470 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 470 D C 1.400 177.758 176.300 0.097 0.000 0.978 470 D CA 0.962 55.037 54.000 0.126 0.000 0.829 470 D CB -0.154 40.734 40.800 0.147 0.000 0.981 470 D HN 0.177 nan 8.370 nan 0.000 0.464 471 F N 1.882 121.816 119.950 -0.028 0.000 2.065 471 F HA -0.187 4.340 4.527 0.000 0.000 0.298 471 F C 2.255 177.989 175.800 -0.111 0.000 1.112 471 F CA 1.295 59.261 58.000 -0.057 0.000 1.212 471 F CB -0.749 38.233 39.000 -0.030 0.000 0.975 471 F HN -0.098 nan 8.300 nan 0.000 0.476 472 L N 0.185 121.276 121.223 -0.221 0.000 2.012 472 L HA -0.302 4.038 4.340 -0.000 0.000 0.210 472 L C 2.429 179.097 176.870 -0.337 0.000 1.073 472 L CA 1.687 56.331 54.840 -0.326 0.000 0.748 472 L CB -1.025 40.958 42.059 -0.126 0.000 0.891 472 L HN 0.239 nan 8.230 nan 0.000 0.431 473 N N 0.029 118.565 118.700 -0.273 0.000 2.205 473 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 473 N C 1.792 176.823 175.510 -0.799 0.000 1.015 473 N CA 1.529 54.366 53.050 -0.354 0.000 0.862 473 N CB 0.000 38.396 38.487 -0.152 0.000 0.986 473 N HN 0.360 nan 8.380 nan 0.000 0.429 474 A N 1.079 123.350 122.820 -0.916 0.000 1.970 474 A HA 0.029 4.348 4.320 -0.000 0.000 0.216 474 A C 2.362 179.612 177.584 -0.557 0.000 1.170 474 A CA 0.440 51.859 52.037 -1.028 0.000 0.645 474 A CB -0.424 18.282 19.000 -0.489 0.000 0.816 474 A HN 0.148 nan 8.150 nan 0.000 0.447 475 L N -0.652 120.247 121.223 -0.540 0.000 2.012 475 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 475 L C 2.634 179.335 176.870 -0.282 0.000 1.073 475 L CA 1.581 56.169 54.840 -0.420 0.000 0.748 475 L CB -0.653 41.106 42.059 -0.499 0.000 0.891 475 L HN 0.471 nan 8.230 nan 0.000 0.431 476 Q N -1.094 118.538 119.800 -0.279 0.000 2.488 476 Q HA -0.008 4.332 4.340 -0.000 0.000 0.211 476 Q C 0.383 176.299 176.000 -0.140 0.000 0.967 476 Q CA 0.420 56.116 55.803 -0.178 0.000 0.926 476 Q CB 0.297 28.948 28.738 -0.146 0.000 0.992 476 Q HN 0.240 nan 8.270 nan 0.000 0.506 477 S N 0.092 115.678 115.700 -0.190 0.000 2.606 477 S HA 0.166 4.636 4.470 -0.000 0.000 0.156 477 S C -2.214 172.390 174.600 0.007 0.000 1.308 477 S CA -0.687 57.482 58.200 -0.052 0.000 1.228 477 S CB 0.863 64.106 63.200 0.071 0.000 1.568 477 S HN 0.122 nan 8.310 nan 0.000 0.397 478 P HA 0.118 nan 4.420 nan 0.000 0.224 478 P C 1.235 178.584 177.300 0.082 0.000 1.157 478 P CA 0.519 63.620 63.100 0.001 0.000 0.799 478 P CB -0.029 31.651 31.700 -0.034 0.000 0.809 479 I N -0.481 120.133 120.570 0.073 0.000 2.500 479 I HA -0.130 4.040 4.170 -0.000 0.000 0.252 479 I C 2.007 178.176 176.117 0.088 0.000 1.142 479 I CA 1.101 62.441 61.300 0.068 0.000 1.451 479 I CB -0.830 37.195 38.000 0.041 0.000 1.093 479 I HN -0.103 nan 8.210 nan 0.000 0.430 480 E N 0.893 121.173 120.200 0.133 0.000 2.051 480 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 480 E C 1.835 178.481 176.600 0.076 0.000 0.991 480 E CA 1.554 58.017 56.400 0.105 0.000 0.799 480 E CB -0.402 29.394 29.700 0.160 0.000 0.748 480 E HN 0.464 nan 8.360 nan 0.000 0.449 481 Y N 0.572 120.871 120.300 -0.001 0.000 2.561 481 Y HA 0.015 4.564 4.550 -0.000 0.000 0.291 481 Y C 1.836 177.743 175.900 0.011 0.000 1.141 481 Y CA 0.619 58.722 58.100 0.006 0.000 1.303 481 Y CB 0.282 38.746 38.460 0.007 0.000 1.015 481 Y HN 0.014 nan 8.280 nan 0.000 0.547 482 Q N -0.581 119.302 119.800 0.139 0.000 2.384 482 Q HA 0.083 4.423 4.340 -0.000 0.000 0.207 482 Q C 1.899 177.923 176.000 0.041 0.000 0.904 482 Q CA 0.332 56.183 55.803 0.080 0.000 0.933 482 Q CB 0.155 28.935 28.738 0.070 0.000 1.077 482 Q HN 0.480 nan 8.270 nan 0.000 0.522 483 R N 0.493 121.008 120.500 0.026 0.000 2.062 483 R HA -0.028 4.311 4.340 -0.000 0.000 0.229 483 R C 2.336 178.626 176.300 -0.016 0.000 1.128 483 R CA 1.180 57.281 56.100 0.001 0.000 0.960 483 R CB -0.148 30.146 30.300 -0.009 0.000 0.855 483 R HN 0.106 nan 8.270 nan 0.000 0.432 484 R N 1.187 121.663 120.500 -0.039 0.000 2.097 484 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 484 R C 1.570 177.857 176.300 -0.021 0.000 1.135 484 R CA 1.819 57.883 56.100 -0.059 0.000 0.934 484 R CB -0.109 30.117 30.300 -0.124 0.000 0.846 484 R HN 0.124 nan 8.270 nan 0.000 0.431 485 E N 0.212 120.416 120.200 0.007 0.000 2.208 485 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 485 E C 2.001 178.608 176.600 0.011 0.000 0.988 485 E CA 0.786 57.197 56.400 0.018 0.000 0.828 485 E CB -0.030 29.696 29.700 0.043 0.000 0.763 485 E HN 0.307 nan 8.360 nan 0.000 0.478 486 S N 0.823 116.529 115.700 0.011 0.000 2.428 486 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 486 S C 1.747 176.347 174.600 0.001 0.000 1.014 486 S CA 0.720 58.925 58.200 0.008 0.000 0.957 486 S CB 0.062 63.268 63.200 0.010 0.000 0.784 486 S HN 0.297 nan 8.310 nan 0.000 0.499 487 Q N -0.220 119.577 119.800 -0.005 0.000 2.398 487 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 487 Q C 1.804 177.798 176.000 -0.010 0.000 0.932 487 Q CA 0.852 56.649 55.803 -0.009 0.000 0.916 487 Q CB 0.012 28.741 28.738 -0.015 0.000 1.024 487 Q HN 0.449 nan 8.270 nan 0.000 0.504 488 T N 0.934 115.483 114.554 -0.010 0.000 2.770 488 T HA -0.081 4.269 4.350 -0.000 0.000 0.263 488 T C 1.551 176.246 174.700 -0.009 0.000 1.039 488 T CA 0.890 62.984 62.100 -0.010 0.000 1.142 488 T CB -0.133 68.731 68.868 -0.008 0.000 0.868 488 T HN 0.231 nan 8.240 nan 0.000 0.435 489 N N 1.677 120.374 118.700 -0.005 0.000 2.104 489 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 489 N C 1.278 176.785 175.510 -0.004 0.000 1.024 489 N CA 1.097 54.144 53.050 -0.005 0.000 0.853 489 N CB -0.198 38.288 38.487 -0.000 0.000 1.008 489 N HN 0.552 nan 8.380 nan 0.000 0.424 490 S N 0.000 115.698 115.700 -0.003 0.000 2.498 490 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 490 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 490 S CB 0.000 63.200 63.200 0.001 0.000 0.593 490 S HN 0.000 nan 8.310 nan 0.000 0.517