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 1fo1_1_A DATA FIRST_RESID 123 DATA SEQUENCE TIPYGRKYDK AWLLSMIQSK CXXXFTPIEF HYENTRAXXX XXXXXXXXAL DATA SEQUENCE KAVNYKILDR ENRRISIIIX XXXXXXXXXX ELKPEQVEQL KLIMSKRYDG DATA SEQUENCE SQQVLDLKGL RSDPDLVAQN IDVVLNRRSC MAATLRIIEE NIPELLSLNL DATA SEQUENCE SNNRLYRLDD MSSIVQKAPN LKILNLSGNE LKSERELDKI KGLKLEELWL DATA SEQUENCE DGNSLCDTFR DQSTYISAIR ERFPKLLRLD GHELPPPIAF 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 123 T HA 0.000 nan 4.350 nan 0.000 0.228 123 T C 0.000 174.684 174.700 -0.027 0.000 1.109 123 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 123 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 124 I N 2.770 123.315 120.570 -0.042 0.000 2.649 124 I HA 0.273 4.443 4.170 -0.000 0.000 0.275 124 I C -2.677 173.441 176.117 0.002 0.000 1.153 124 I CA -2.065 59.218 61.300 -0.029 0.000 1.069 124 I CB 2.025 39.971 38.000 -0.090 0.000 1.227 124 I HN 0.286 nan 8.210 nan 0.000 0.505 125 P HA -0.139 nan 4.420 nan 0.000 0.266 125 P C 0.034 177.479 177.300 0.241 0.000 1.186 125 P CA 0.500 63.696 63.100 0.160 0.000 0.767 125 P CB 0.095 31.910 31.700 0.193 0.000 0.820 126 Y N 0.122 120.452 120.300 0.051 0.000 3.617 126 Y HA -0.277 4.273 4.550 -0.000 0.000 0.215 126 Y C 0.995 176.949 175.900 0.089 0.000 1.178 126 Y CA 0.825 58.952 58.100 0.045 0.000 1.517 126 Y CB -2.581 35.883 38.460 0.007 0.000 1.457 126 Y HN 0.440 nan 8.280 nan 0.000 0.615 127 G N 0.864 109.597 108.800 -0.111 0.000 2.430 127 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 127 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 127 G C 1.553 176.546 174.900 0.156 0.000 1.146 127 G CA 0.500 45.538 45.100 -0.103 0.000 0.793 127 G HN 0.412 nan 8.290 nan 0.000 0.537 128 R N 0.803 121.486 120.500 0.304 0.000 2.120 128 R HA -0.029 4.311 4.340 -0.000 0.000 0.234 128 R C 2.046 178.384 176.300 0.064 0.000 1.123 128 R CA 1.096 57.384 56.100 0.314 0.000 0.975 128 R CB -0.328 30.064 30.300 0.154 0.000 0.866 128 R HN 0.219 nan 8.270 nan 0.000 0.446 129 K N -0.355 120.040 120.400 -0.008 0.000 2.633 129 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 129 K C -0.642 175.776 176.600 -0.304 0.000 1.033 129 K CA 0.541 56.749 56.287 -0.133 0.000 0.980 129 K CB -0.317 32.144 32.500 -0.066 0.000 0.800 129 K HN 0.174 nan 8.250 nan 0.000 0.493 130 Y N 1.067 121.358 120.300 -0.015 0.000 2.354 130 Y HA 0.098 4.648 4.550 -0.000 0.000 0.330 130 Y C -0.797 175.155 175.900 0.087 0.000 1.011 130 Y CA -1.820 56.285 58.100 0.008 0.000 1.099 130 Y CB 1.081 39.556 38.460 0.026 0.000 1.179 130 Y HN 0.141 nan 8.280 nan 0.000 0.442 131 D N 4.624 125.219 120.400 0.325 0.000 2.402 131 D HA -0.060 4.579 4.640 -0.000 0.000 0.268 131 D C 0.636 177.068 176.300 0.219 0.000 1.294 131 D CA 0.238 54.365 54.000 0.212 0.000 0.945 131 D CB 1.219 42.117 40.800 0.163 0.000 1.112 131 D HN 0.639 nan 8.370 nan 0.000 0.517 132 K N 2.017 122.511 120.400 0.157 0.000 2.148 132 K HA -0.302 4.018 4.320 -0.000 0.000 0.213 132 K C 2.010 178.630 176.600 0.034 0.000 1.050 132 K CA 2.282 58.598 56.287 0.049 0.000 0.932 132 K CB -0.210 32.268 32.500 -0.038 0.000 0.717 132 K HN 0.612 nan 8.250 nan 0.000 0.462 133 A N 0.736 123.602 122.820 0.075 0.000 1.849 133 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 133 A C 1.968 179.577 177.584 0.041 0.000 1.202 133 A CA 1.798 53.869 52.037 0.058 0.000 0.629 133 A CB -1.226 17.823 19.000 0.082 0.000 0.834 133 A HN 0.673 nan 8.150 nan 0.000 0.447 134 W N 0.215 121.467 121.300 -0.080 0.000 2.358 134 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 134 W C 1.794 178.191 176.519 -0.203 0.000 1.208 134 W CA 1.794 59.060 57.345 -0.133 0.000 1.274 134 W CB -0.295 29.089 29.460 -0.127 0.000 1.138 134 W HN 0.323 nan 8.180 nan 0.000 0.515 135 L N 0.864 122.062 121.223 -0.043 0.000 1.994 135 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 135 L C 2.508 179.153 176.870 -0.375 0.000 1.071 135 L CA 2.125 56.787 54.840 -0.296 0.000 0.745 135 L CB -1.438 40.602 42.059 -0.032 0.000 0.892 135 L HN 0.207 nan 8.230 nan 0.000 0.431 136 L N -1.007 120.081 121.223 -0.225 0.000 2.013 136 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 136 L C 2.543 179.218 176.870 -0.325 0.000 1.073 136 L CA 2.480 57.204 54.840 -0.194 0.000 0.753 136 L CB -1.104 40.910 42.059 -0.074 0.000 0.890 136 L HN 0.595 nan 8.230 nan 0.000 0.432 137 S N -0.841 114.637 115.700 -0.369 0.000 2.402 137 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 137 S C 1.972 176.280 174.600 -0.486 0.000 1.021 137 S CA 1.484 59.426 58.200 -0.430 0.000 0.974 137 S CB -0.121 62.879 63.200 -0.334 0.000 0.800 137 S HN 0.472 nan 8.310 nan 0.000 0.484 138 M N 1.355 120.561 119.600 -0.657 0.000 2.099 138 M HA 0.162 4.642 4.480 -0.000 0.000 0.262 138 M C 1.743 177.767 176.300 -0.460 0.000 1.067 138 M CA 1.490 56.372 55.300 -0.697 0.000 1.124 138 M CB -0.447 31.420 32.600 -1.223 0.000 1.353 138 M HN 0.355 nan 8.290 nan 0.000 0.410 139 I N -0.611 119.713 120.570 -0.410 0.000 2.208 139 I HA -0.360 3.809 4.170 -0.000 0.000 0.245 139 I C 2.523 178.513 176.117 -0.211 0.000 1.097 139 I CA 1.680 62.826 61.300 -0.258 0.000 1.363 139 I CB -0.627 37.258 38.000 -0.192 0.000 1.051 139 I HN 0.496 nan 8.210 nan 0.000 0.413 140 Q N 0.410 120.050 119.800 -0.267 0.000 2.020 140 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 140 Q C 2.331 178.197 176.000 -0.223 0.000 0.982 140 Q CA 2.195 57.840 55.803 -0.264 0.000 0.838 140 Q CB -0.127 28.285 28.738 -0.543 0.000 0.899 140 Q HN 0.369 nan 8.270 nan 0.000 0.423 141 S N -0.490 115.052 115.700 -0.263 0.000 2.428 141 S HA -0.215 4.255 4.470 -0.000 0.000 0.240 141 S C 1.355 175.866 174.600 -0.149 0.000 1.036 141 S CA 1.952 60.028 58.200 -0.208 0.000 1.009 141 S CB 0.019 63.077 63.200 -0.238 0.000 0.803 141 S HN 0.309 nan 8.310 nan 0.000 0.486 142 K N -0.663 119.651 120.400 -0.143 0.000 2.435 142 K HA 0.323 4.643 4.320 -0.000 0.000 0.199 142 K C 0.862 177.420 176.600 -0.071 0.000 1.153 142 K CA 0.107 56.336 56.287 -0.096 0.000 0.974 142 K CB -0.037 32.407 32.500 -0.093 0.000 0.997 142 K HN 0.387 nan 8.250 nan 0.000 0.547 148 T N 4.753 119.045 114.554 -0.436 0.000 3.289 148 T HA 0.424 4.774 4.350 -0.000 0.000 0.370 148 T C -2.730 171.872 174.700 -0.163 0.000 1.546 148 T CA -0.929 60.895 62.100 -0.459 0.000 1.144 148 T CB 1.643 70.285 68.868 -0.377 0.000 1.379 148 T HN 0.560 nan 8.240 nan 0.000 0.478 149 P HA 0.265 nan 4.420 nan 0.000 0.272 149 P C -0.450 176.862 177.300 0.021 0.000 1.225 149 P CA -0.129 62.984 63.100 0.022 0.000 0.800 149 P CB 0.401 32.154 31.700 0.089 0.000 0.894 150 I N 0.256 120.861 120.570 0.059 0.000 2.908 150 I HA 0.085 4.255 4.170 -0.000 0.000 0.319 150 I C -0.267 175.886 176.117 0.060 0.000 1.471 150 I CA -0.290 61.035 61.300 0.041 0.000 0.809 150 I CB 0.316 38.334 38.000 0.030 0.000 2.186 150 I HN 0.386 nan 8.210 nan 0.000 0.607 151 E N 2.880 123.111 120.200 0.053 0.000 2.291 151 E HA -0.257 4.093 4.350 -0.000 0.000 0.181 151 E C -0.606 176.026 176.600 0.053 0.000 1.480 151 E CA 0.318 56.729 56.400 0.019 0.000 0.674 151 E CB -0.962 28.745 29.700 0.013 0.000 1.108 151 E HN 0.506 nan 8.360 nan 0.000 0.357 152 F N 2.586 122.553 119.950 0.028 0.000 2.406 152 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 152 F C 0.602 176.451 175.800 0.082 0.000 1.153 152 F CA 0.130 58.126 58.000 -0.006 0.000 1.218 152 F CB 0.867 39.825 39.000 -0.070 0.000 1.215 152 F HN 0.303 nan 8.300 nan 0.000 0.570 153 H N 0.650 119.839 119.070 0.199 0.000 3.068 153 H HA 0.301 4.857 4.556 -0.000 0.000 0.342 153 H C -2.374 173.080 175.328 0.211 0.000 1.284 153 H CA -1.024 55.095 56.048 0.118 0.000 1.181 153 H CB 0.476 30.235 29.762 -0.006 0.000 1.898 153 H HN 0.773 nan 8.280 nan 0.000 0.540 154 Y N 1.102 121.589 120.300 0.311 0.000 2.326 154 Y HA 0.283 4.833 4.550 -0.000 0.000 0.337 154 Y C 0.335 176.355 175.900 0.201 0.000 1.023 154 Y CA -0.169 58.041 58.100 0.184 0.000 1.143 154 Y CB 1.487 40.054 38.460 0.179 0.000 1.183 154 Y HN 0.526 nan 8.280 nan 0.000 0.485 155 E N 3.276 123.626 120.200 0.250 0.000 2.165 155 E HA 0.194 4.543 4.350 -0.000 0.000 0.266 155 E C 0.009 176.713 176.600 0.174 0.000 0.889 155 E CA -0.349 56.182 56.400 0.218 0.000 0.756 155 E CB 1.241 31.046 29.700 0.174 0.000 1.131 155 E HN 0.850 nan 8.360 nan 0.000 0.411 156 N N 1.329 120.119 118.700 0.151 0.000 1.482 156 N HA -0.329 4.411 4.740 -0.000 0.000 0.143 156 N C 0.596 176.184 175.510 0.131 0.000 0.494 156 N CA 2.456 55.575 53.050 0.115 0.000 1.128 156 N CB -0.478 38.064 38.487 0.092 0.000 1.360 156 N HN 0.423 nan 8.380 nan 0.000 0.441 157 T N 1.440 116.067 114.554 0.121 0.000 3.040 157 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 157 T C 0.139 174.930 174.700 0.152 0.000 1.058 157 T CA 0.154 62.334 62.100 0.134 0.000 0.988 157 T CB 0.151 69.091 68.868 0.119 0.000 0.993 157 T HN 0.319 nan 8.240 nan 0.000 0.519 158 R N 1.110 121.687 120.500 0.128 0.000 2.532 158 R HA 0.798 5.138 4.340 -0.000 0.000 0.272 158 R C -0.101 176.199 176.300 0.001 0.000 1.032 158 R CA -0.574 55.564 56.100 0.065 0.000 1.089 158 R CB 0.724 31.048 30.300 0.040 0.000 1.098 158 R HN 0.145 nan 8.270 nan 0.000 0.526 172 L N 1.069 122.296 121.223 0.006 0.000 2.296 172 L HA 0.152 4.492 4.340 -0.000 0.000 0.193 172 L C 2.333 179.208 176.870 0.007 0.000 1.123 172 L CA 2.182 57.025 54.840 0.005 0.000 0.805 172 L CB -0.825 41.238 42.059 0.007 0.000 1.004 172 L HN 0.566 nan 8.230 nan 0.000 0.478 173 K N 0.367 120.774 120.400 0.012 0.000 2.520 173 K HA -0.108 4.212 4.320 -0.000 0.000 0.197 173 K C 1.338 177.952 176.600 0.023 0.000 1.044 173 K CA 1.203 57.502 56.287 0.020 0.000 0.938 173 K CB -0.414 32.097 32.500 0.019 0.000 0.767 173 K HN 0.289 nan 8.250 nan 0.000 0.481 174 A N 1.460 124.290 122.820 0.015 0.000 2.206 174 A HA 0.023 4.343 4.320 -0.000 0.000 0.211 174 A C 2.003 179.598 177.584 0.018 0.000 1.158 174 A CA 0.673 52.719 52.037 0.015 0.000 0.761 174 A CB -0.084 18.920 19.000 0.008 0.000 0.801 174 A HN 0.241 nan 8.150 nan 0.000 0.473 175 V N -0.155 119.768 119.914 0.014 0.000 3.354 175 V HA 0.039 4.159 4.120 -0.000 0.000 0.258 175 V C 0.702 176.817 176.094 0.034 0.000 1.159 175 V CA 0.667 62.970 62.300 0.005 0.000 1.125 175 V CB -1.053 30.755 31.823 -0.025 0.000 0.774 175 V HN 0.608 nan 8.190 nan 0.000 0.464 176 N N 0.394 119.134 118.700 0.066 0.000 2.293 176 N HA -0.140 4.600 4.740 -0.000 0.000 0.253 176 N C -0.024 175.621 175.510 0.224 0.000 1.248 176 N CA 0.777 53.909 53.050 0.137 0.000 0.845 176 N CB -0.426 38.152 38.487 0.152 0.000 1.073 176 N HN 0.435 nan 8.380 nan 0.000 0.464 177 Y N -0.327 119.995 120.300 0.037 0.000 3.978 177 Y HA -0.291 4.259 4.550 -0.000 0.000 0.219 177 Y C 1.468 177.387 175.900 0.033 0.000 1.153 177 Y CA 1.296 59.423 58.100 0.044 0.000 1.718 177 Y CB -0.922 37.559 38.460 0.036 0.000 1.541 177 Y HN 0.666 nan 8.280 nan 0.000 0.640 178 K N 0.417 120.866 120.400 0.082 0.000 2.365 178 K HA 0.229 4.549 4.320 -0.000 0.000 0.195 178 K C 0.466 177.071 176.600 0.008 0.000 1.079 178 K CA 0.518 56.833 56.287 0.046 0.000 0.979 178 K CB 0.285 32.800 32.500 0.026 0.000 0.929 178 K HN 0.408 nan 8.250 nan 0.000 0.523 179 I N 2.616 123.176 120.570 -0.017 0.000 2.612 179 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 179 I C -0.080 176.064 176.117 0.045 0.000 1.011 179 I CA -0.770 60.517 61.300 -0.021 0.000 1.326 179 I CB 1.080 39.027 38.000 -0.089 0.000 1.427 179 I HN -0.078 nan 8.210 nan 0.000 0.537 180 L N 3.866 125.149 121.223 0.101 0.000 2.410 180 L HA 0.431 4.771 4.340 -0.000 0.000 0.270 180 L C -0.964 176.049 176.870 0.237 0.000 0.983 180 L CA -1.030 53.894 54.840 0.141 0.000 0.822 180 L CB 1.875 43.991 42.059 0.094 0.000 1.285 180 L HN 0.465 nan 8.230 nan 0.000 0.409 181 D N 1.051 121.607 120.400 0.260 0.000 2.371 181 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 181 D C 0.877 177.267 176.300 0.150 0.000 1.218 181 D CA -0.205 53.966 54.000 0.284 0.000 0.945 181 D CB 1.064 42.041 40.800 0.296 0.000 1.137 181 D HN 0.374 nan 8.370 nan 0.000 0.464 182 R N 0.427 120.983 120.500 0.094 0.000 2.313 182 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 182 R C 0.314 176.632 176.300 0.030 0.000 0.958 182 R CA 0.397 56.526 56.100 0.048 0.000 1.047 182 R CB 0.319 30.625 30.300 0.010 0.000 0.955 182 R HN 0.318 nan 8.270 nan 0.000 0.481 183 E N 0.393 120.615 120.200 0.038 0.000 2.465 183 E HA 0.019 4.369 4.350 -0.000 0.000 0.195 183 E C -0.139 176.465 176.600 0.008 0.000 1.028 183 E CA -0.233 56.171 56.400 0.006 0.000 0.899 183 E CB 0.121 29.811 29.700 -0.018 0.000 1.032 183 E HN 0.130 nan 8.360 nan 0.000 0.468 184 N N 1.668 120.386 118.700 0.031 0.000 2.725 184 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 184 N C -0.415 175.103 175.510 0.013 0.000 1.103 184 N CA 0.639 53.706 53.050 0.027 0.000 0.707 184 N CB -0.752 37.745 38.487 0.016 0.000 1.043 184 N HN 0.253 nan 8.380 nan 0.000 0.553 185 R N 0.748 121.258 120.500 0.017 0.000 2.445 185 R HA 0.382 4.722 4.340 -0.000 0.000 0.308 185 R C -0.357 175.953 176.300 0.017 0.000 0.961 185 R CA -0.636 55.442 56.100 -0.036 0.000 0.862 185 R CB 0.885 31.103 30.300 -0.137 0.000 1.144 185 R HN 0.079 nan 8.270 nan 0.000 0.447 186 R N 4.686 125.137 120.500 -0.083 0.000 2.297 186 R HA 0.311 4.651 4.340 -0.000 0.000 0.308 186 R C -0.181 176.013 176.300 -0.177 0.000 1.029 186 R CA -0.548 55.462 56.100 -0.149 0.000 0.929 186 R CB 1.137 31.248 30.300 -0.316 0.000 1.046 186 R HN 0.520 nan 8.270 nan 0.000 0.461 187 I N 2.499 123.082 120.570 0.022 0.000 2.436 187 I HA -0.035 4.135 4.170 -0.000 0.000 0.289 187 I C 0.817 176.897 176.117 -0.061 0.000 1.083 187 I CA 0.256 61.626 61.300 0.118 0.000 1.372 187 I CB 0.838 38.906 38.000 0.113 0.000 1.408 187 I HN 0.597 nan 8.210 nan 0.000 0.516 188 S N 8.187 123.873 115.700 -0.023 0.000 2.525 188 S HA 0.577 5.046 4.470 -0.000 0.000 0.278 188 S C -0.493 174.160 174.600 0.088 0.000 1.234 188 S CA -0.682 57.546 58.200 0.047 0.000 1.058 188 S CB 0.833 64.132 63.200 0.164 0.000 0.983 188 S HN 0.482 nan 8.310 nan 0.000 0.495 189 I N 4.874 125.503 120.570 0.099 0.000 2.464 189 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 189 I C -0.613 175.543 176.117 0.065 0.000 1.040 189 I CA -0.479 60.854 61.300 0.055 0.000 1.153 189 I CB 1.051 39.066 38.000 0.025 0.000 1.274 189 I HN 0.609 nan 8.210 nan 0.000 0.469 190 I N 6.773 127.379 120.570 0.060 0.000 2.243 190 I HA 0.236 4.406 4.170 -0.000 0.000 0.297 190 I C 0.612 176.748 176.117 0.031 0.000 1.161 190 I CA 0.095 61.427 61.300 0.053 0.000 1.298 190 I CB -0.118 37.916 38.000 0.057 0.000 1.475 190 I HN 0.457 nan 8.210 nan 0.000 0.561 204 L N 1.620 122.839 121.223 -0.007 0.000 2.294 204 L HA 0.384 4.724 4.340 -0.000 0.000 0.283 204 L C 0.038 176.905 176.870 -0.005 0.000 1.015 204 L CA -0.885 53.951 54.840 -0.006 0.000 0.831 204 L CB 1.340 43.395 42.059 -0.006 0.000 1.217 204 L HN 0.310 nan 8.230 nan 0.000 0.420 205 K N 5.393 125.790 120.400 -0.005 0.000 2.448 205 K HA 0.088 4.407 4.320 -0.000 0.000 0.278 205 K C -1.717 174.881 176.600 -0.003 0.000 1.009 205 K CA -0.760 55.525 56.287 -0.004 0.000 0.995 205 K CB 0.914 33.412 32.500 -0.003 0.000 0.917 205 K HN 0.125 nan 8.250 nan 0.000 0.481 206 P HA -0.303 nan 4.420 nan 0.000 0.216 206 P C 0.506 177.804 177.300 -0.002 0.000 1.151 206 P CA 1.735 64.833 63.100 -0.003 0.000 0.953 206 P CB 0.075 31.773 31.700 -0.003 0.000 0.789 207 E N -0.511 119.689 120.200 -0.000 0.000 2.253 207 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 207 E C 1.979 178.580 176.600 0.002 0.000 1.014 207 E CA 1.704 58.105 56.400 0.001 0.000 0.823 207 E CB -0.668 29.034 29.700 0.003 0.000 0.736 207 E HN 0.394 nan 8.360 nan 0.000 0.478 208 Q N -0.935 118.866 119.800 0.001 0.000 2.049 208 Q HA -0.056 4.284 4.340 -0.000 0.000 0.198 208 Q C 2.300 178.299 176.000 -0.002 0.000 0.971 208 Q CA 1.443 57.246 55.803 0.001 0.000 0.833 208 Q CB 0.062 28.800 28.738 -0.000 0.000 0.896 208 Q HN 0.216 nan 8.270 nan 0.000 0.434 209 V N 1.510 121.421 119.914 -0.004 0.000 2.332 209 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 209 V C 2.176 178.266 176.094 -0.006 0.000 1.055 209 V CA 1.649 63.946 62.300 -0.006 0.000 1.038 209 V CB -0.499 31.319 31.823 -0.008 0.000 0.651 209 V HN 0.318 nan 8.190 nan 0.000 0.450 210 E N -0.279 119.919 120.200 -0.004 0.000 2.160 210 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 210 E C 2.365 178.964 176.600 -0.001 0.000 0.991 210 E CA 1.100 57.498 56.400 -0.003 0.000 0.810 210 E CB -0.153 29.546 29.700 -0.001 0.000 0.742 210 E HN 0.556 nan 8.360 nan 0.000 0.466 211 Q N -0.022 119.778 119.800 0.001 0.000 2.083 211 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 211 Q C 2.322 178.323 176.000 0.001 0.000 0.969 211 Q CA 0.430 56.235 55.803 0.003 0.000 0.838 211 Q CB -0.490 28.252 28.738 0.006 0.000 0.900 211 Q HN 0.229 nan 8.270 nan 0.000 0.436 212 L N 1.668 122.889 121.223 -0.002 0.000 1.989 212 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 212 L C 2.320 179.186 176.870 -0.007 0.000 1.071 212 L CA 2.052 56.889 54.840 -0.005 0.000 0.749 212 L CB -0.677 41.377 42.059 -0.008 0.000 0.890 212 L HN 0.099 nan 8.230 nan 0.000 0.431 213 K N -0.977 119.417 120.400 -0.010 0.000 2.074 213 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 213 K C 2.164 178.760 176.600 -0.008 0.000 1.048 213 K CA 2.064 58.342 56.287 -0.015 0.000 0.926 213 K CB -0.392 32.098 32.500 -0.016 0.000 0.713 213 K HN 0.351 nan 8.250 nan 0.000 0.444 214 L N 1.093 122.315 121.223 -0.001 0.000 2.017 214 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 214 L C 1.947 178.824 176.870 0.012 0.000 1.073 214 L CA 1.533 56.377 54.840 0.007 0.000 0.745 214 L CB -0.471 41.593 42.059 0.008 0.000 0.894 214 L HN 0.156 nan 8.230 nan 0.000 0.432 215 I N -0.566 120.010 120.570 0.009 0.000 2.226 215 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 215 I C 2.527 178.654 176.117 0.017 0.000 1.100 215 I CA 1.619 62.926 61.300 0.012 0.000 1.374 215 I CB -0.532 37.471 38.000 0.006 0.000 1.057 215 I HN 0.269 nan 8.210 nan 0.000 0.413 216 M N -0.988 118.618 119.600 0.010 0.000 2.149 216 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 216 M C 2.515 178.840 176.300 0.042 0.000 1.064 216 M CA 1.649 56.957 55.300 0.014 0.000 1.102 216 M CB -0.520 32.072 32.600 -0.012 0.000 1.369 216 M HN 0.259 nan 8.290 nan 0.000 0.408 217 S N 0.414 116.135 115.700 0.035 0.000 2.368 217 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 217 S C 1.859 176.515 174.600 0.094 0.000 1.030 217 S CA 1.670 59.909 58.200 0.065 0.000 0.999 217 S CB -0.086 63.137 63.200 0.039 0.000 0.844 217 S HN 0.270 nan 8.310 nan 0.000 0.459 218 K N 1.168 121.602 120.400 0.057 0.000 2.148 218 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 218 K C 2.035 178.664 176.600 0.047 0.000 1.050 218 K CA 1.184 57.497 56.287 0.044 0.000 0.942 218 K CB -0.157 32.358 32.500 0.026 0.000 0.724 218 K HN 0.313 nan 8.250 nan 0.000 0.446 219 R N -1.016 119.520 120.500 0.059 0.000 2.299 219 R HA -0.025 4.315 4.340 -0.000 0.000 0.197 219 R C -0.116 176.248 176.300 0.106 0.000 0.971 219 R CA 0.008 56.141 56.100 0.056 0.000 1.030 219 R CB -0.105 30.219 30.300 0.041 0.000 0.932 219 R HN 0.124 nan 8.270 nan 0.000 0.477 220 Y N 1.461 121.751 120.300 -0.018 0.000 2.313 220 Y HA 0.113 4.663 4.550 -0.000 0.000 0.332 220 Y C -0.486 175.405 175.900 -0.015 0.000 1.071 220 Y CA -1.794 56.296 58.100 -0.017 0.000 1.169 220 Y CB 1.061 39.513 38.460 -0.013 0.000 1.192 220 Y HN -0.133 nan 8.280 nan 0.000 0.487 221 D N 4.053 124.082 120.400 -0.619 0.000 2.483 221 D HA 0.237 4.876 4.640 -0.000 0.000 0.281 221 D C 1.302 177.148 176.300 -0.756 0.000 1.174 221 D CA 0.198 53.895 54.000 -0.505 0.000 0.938 221 D CB 0.076 40.718 40.800 -0.264 0.000 1.002 221 D HN 0.833 nan 8.370 nan 0.000 0.501 222 G N 1.504 109.785 108.800 -0.866 0.000 2.626 222 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.224 222 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.224 222 G C 1.614 176.359 174.900 -0.259 0.000 1.095 222 G CA 1.455 46.230 45.100 -0.542 0.000 0.738 222 G HN 0.549 nan 8.290 nan 0.000 0.600 223 S N 0.097 115.671 115.700 -0.211 0.000 2.359 223 S HA -0.174 4.295 4.470 -0.000 0.000 0.222 223 S C 2.033 176.570 174.600 -0.104 0.000 1.038 223 S CA 1.729 59.858 58.200 -0.119 0.000 1.051 223 S CB -0.303 62.838 63.200 -0.098 0.000 0.944 223 S HN 0.388 nan 8.310 nan 0.000 0.433 224 Q N 0.627 120.349 119.800 -0.130 0.000 2.392 224 Q HA 0.248 4.588 4.340 -0.000 0.000 0.203 224 Q C -0.146 175.809 176.000 -0.074 0.000 0.917 224 Q CA 0.185 55.938 55.803 -0.084 0.000 0.939 224 Q CB -0.244 28.451 28.738 -0.071 0.000 1.063 224 Q HN 0.806 nan 8.270 nan 0.000 0.516 225 Q N -0.112 119.593 119.800 -0.157 0.000 2.454 225 Q HA -0.111 4.229 4.340 -0.000 0.000 0.307 225 Q C -1.125 174.921 176.000 0.078 0.000 1.430 225 Q CA 0.139 55.925 55.803 -0.029 0.000 0.786 225 Q CB -1.980 26.826 28.738 0.112 0.000 1.115 225 Q HN 0.044 nan 8.270 nan 0.000 0.389 226 V N 1.382 121.256 119.914 -0.067 0.000 2.444 226 V HA 0.461 4.581 4.120 -0.000 0.000 0.294 226 V C -0.302 175.879 176.094 0.144 0.000 1.022 226 V CA -0.815 61.510 62.300 0.042 0.000 0.850 226 V CB 1.686 33.486 31.823 -0.038 0.000 0.992 226 V HN 0.344 nan 8.190 nan 0.000 0.426 227 L N 4.376 125.723 121.223 0.208 0.000 2.272 227 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 227 L C -0.225 176.683 176.870 0.064 0.000 1.045 227 L CA -0.023 54.934 54.840 0.195 0.000 0.842 227 L CB 0.884 43.024 42.059 0.135 0.000 1.224 227 L HN 0.740 nan 8.230 nan 0.000 0.430 228 D N 4.780 125.202 120.400 0.036 0.000 2.365 228 D HA 0.195 4.835 4.640 -0.000 0.000 0.237 228 D C 0.027 176.320 176.300 -0.011 0.000 1.190 228 D CA 0.104 54.097 54.000 -0.012 0.000 0.867 228 D CB 0.504 41.284 40.800 -0.034 0.000 1.050 228 D HN 0.622 nan 8.370 nan 0.000 0.491 229 L N 3.562 124.773 121.223 -0.020 0.000 3.062 229 L HA 0.235 4.575 4.340 -0.000 0.000 0.255 229 L C 0.918 177.770 176.870 -0.030 0.000 1.274 229 L CA -0.566 54.263 54.840 -0.020 0.000 1.047 229 L CB -0.219 41.831 42.059 -0.016 0.000 1.402 229 L HN 0.284 nan 8.230 nan 0.000 0.550 230 K N 1.361 121.735 120.400 -0.042 0.000 2.451 230 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 230 K C 1.155 177.732 176.600 -0.038 0.000 1.020 230 K CA 0.763 57.021 56.287 -0.049 0.000 1.008 230 K CB 0.528 32.988 32.500 -0.067 0.000 0.917 230 K HN 0.311 nan 8.250 nan 0.000 0.478 231 G N 4.442 113.223 108.800 -0.033 0.000 2.390 231 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.299 231 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.299 231 G C 0.481 175.362 174.900 -0.031 0.000 1.002 231 G CA 0.520 45.602 45.100 -0.030 0.000 0.979 231 G HN 0.710 nan 8.290 nan 0.000 0.513 232 L N 0.082 121.290 121.223 -0.026 0.000 2.013 232 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 232 L C 2.847 179.702 176.870 -0.026 0.000 1.073 232 L CA 3.097 57.923 54.840 -0.023 0.000 0.753 232 L CB -0.431 41.617 42.059 -0.018 0.000 0.890 232 L HN 0.508 nan 8.230 nan 0.000 0.432 233 R N -0.575 119.911 120.500 -0.024 0.000 2.140 233 R HA -0.197 4.143 4.340 -0.000 0.000 0.250 233 R C 1.826 178.100 176.300 -0.043 0.000 1.150 233 R CA 1.812 57.896 56.100 -0.027 0.000 0.966 233 R CB -0.391 29.897 30.300 -0.021 0.000 0.869 233 R HN 0.661 nan 8.270 nan 0.000 0.445 234 S N -0.071 115.594 115.700 -0.058 0.000 2.660 234 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 234 S C 0.076 174.622 174.600 -0.090 0.000 0.948 234 S CA -0.456 57.687 58.200 -0.095 0.000 0.948 234 S CB -0.049 63.078 63.200 -0.122 0.000 0.779 234 S HN 0.285 nan 8.310 nan 0.000 0.487 235 D N 2.747 123.114 120.400 -0.055 0.000 2.487 235 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 235 D C -1.476 174.802 176.300 -0.037 0.000 1.154 235 D CA -1.240 52.737 54.000 -0.038 0.000 0.876 235 D CB 1.184 41.971 40.800 -0.021 0.000 1.161 235 D HN 0.048 nan 8.370 nan 0.000 0.478 236 P HA -0.221 nan 4.420 nan 0.000 0.214 236 P C 0.873 178.181 177.300 0.013 0.000 1.164 236 P CA 1.364 64.463 63.100 -0.001 0.000 0.942 236 P CB 0.193 31.908 31.700 0.026 0.000 0.791 237 D N -0.617 119.792 120.400 0.015 0.000 2.103 237 D HA -0.155 4.485 4.640 -0.000 0.000 0.190 237 D C 2.169 178.478 176.300 0.016 0.000 0.997 237 D CA 1.203 55.214 54.000 0.019 0.000 0.833 237 D CB -0.935 39.875 40.800 0.016 0.000 0.961 237 D HN 0.169 nan 8.370 nan 0.000 0.447 238 L N 0.872 122.099 121.223 0.006 0.000 2.043 238 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 238 L C 2.734 179.608 176.870 0.008 0.000 1.075 238 L CA 0.837 55.680 54.840 0.004 0.000 0.752 238 L CB -0.545 41.511 42.059 -0.005 0.000 0.891 238 L HN -0.053 nan 8.230 nan 0.000 0.432 239 V N -0.028 119.885 119.914 -0.001 0.000 2.237 239 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 239 V C 2.787 178.905 176.094 0.041 0.000 1.046 239 V CA 1.869 64.171 62.300 0.005 0.000 1.007 239 V CB -1.085 30.716 31.823 -0.037 0.000 0.638 239 V HN 0.500 nan 8.190 nan 0.000 0.445 240 A N -0.809 122.038 122.820 0.045 0.000 1.869 240 A HA -0.363 3.957 4.320 -0.000 0.000 0.218 240 A C 2.130 179.751 177.584 0.063 0.000 1.203 240 A CA 2.406 54.481 52.037 0.064 0.000 0.638 240 A CB -0.748 18.286 19.000 0.057 0.000 0.831 240 A HN 0.622 nan 8.150 nan 0.000 0.450 241 Q N -1.192 118.635 119.800 0.045 0.000 2.541 241 Q HA -0.037 4.303 4.340 -0.000 0.000 0.215 241 Q C 0.011 176.036 176.000 0.041 0.000 0.977 241 Q CA 0.443 56.270 55.803 0.040 0.000 0.934 241 Q CB -0.332 28.423 28.738 0.028 0.000 0.988 241 Q HN 0.762 nan 8.270 nan 0.000 0.521 242 N N -0.182 118.548 118.700 0.050 0.000 2.776 242 N HA -0.175 4.564 4.740 -0.000 0.000 0.250 242 N C -1.105 174.417 175.510 0.019 0.000 1.112 242 N CA -0.167 52.910 53.050 0.046 0.000 0.733 242 N CB -0.650 37.867 38.487 0.050 0.000 1.097 242 N HN 0.207 nan 8.380 nan 0.000 0.558 243 I N 0.938 121.516 120.570 0.015 0.000 2.307 243 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 243 I C -0.123 175.993 176.117 -0.001 0.000 1.021 243 I CA -0.524 60.778 61.300 0.004 0.000 1.224 243 I CB 1.264 39.266 38.000 0.004 0.000 1.376 243 I HN 0.020 nan 8.210 nan 0.000 0.470 244 D N 6.711 127.108 120.400 -0.005 0.000 2.396 244 D HA 0.255 4.895 4.640 -0.000 0.000 0.225 244 D C -0.701 175.594 176.300 -0.007 0.000 1.121 244 D CA -0.157 53.838 54.000 -0.007 0.000 0.853 244 D CB 1.244 42.038 40.800 -0.009 0.000 1.043 244 D HN 0.109 nan 8.370 nan 0.000 0.500 245 V N 5.219 125.128 119.914 -0.008 0.000 2.277 245 V HA 0.188 4.308 4.120 -0.000 0.000 0.269 245 V C 0.067 176.157 176.094 -0.006 0.000 1.036 245 V CA -0.773 61.523 62.300 -0.008 0.000 0.821 245 V CB 1.246 33.063 31.823 -0.010 0.000 1.052 245 V HN 0.336 nan 8.190 nan 0.000 0.462 246 V N 6.673 126.586 119.914 -0.001 0.000 2.339 246 V HA 0.216 4.336 4.120 -0.000 0.000 0.261 246 V C 1.317 177.414 176.094 0.004 0.000 1.058 246 V CA -0.102 62.201 62.300 0.006 0.000 0.897 246 V CB 1.068 32.901 31.823 0.016 0.000 1.052 246 V HN 0.735 nan 8.190 nan 0.000 0.480 247 L N 3.872 125.095 121.223 -0.000 0.000 2.131 247 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 247 L C 2.128 178.987 176.870 -0.018 0.000 1.092 247 L CA 1.495 56.329 54.840 -0.010 0.000 0.759 247 L CB -0.297 41.754 42.059 -0.014 0.000 0.903 247 L HN 0.901 nan 8.230 nan 0.000 0.435 248 N N -0.063 118.638 118.700 0.002 0.000 2.575 248 N HA -0.110 4.629 4.740 -0.000 0.000 0.192 248 N C 0.434 175.941 175.510 -0.005 0.000 1.200 248 N CA 0.370 53.411 53.050 -0.015 0.000 0.897 248 N CB -0.093 38.459 38.487 0.108 0.000 0.990 248 N HN 0.197 nan 8.380 nan 0.000 0.449 249 R N 0.658 121.159 120.500 0.002 0.000 2.343 249 R HA 0.273 4.613 4.340 -0.000 0.000 0.320 249 R C 0.747 177.040 176.300 -0.012 0.000 0.956 249 R CA -0.783 55.324 56.100 0.010 0.000 0.836 249 R CB 1.246 31.560 30.300 0.022 0.000 1.151 249 R HN 0.107 nan 8.270 nan 0.000 0.450 250 R N 1.068 121.558 120.500 -0.016 0.000 2.206 250 R HA -0.303 4.037 4.340 -0.000 0.000 0.240 250 R C 1.935 178.226 176.300 -0.014 0.000 1.117 250 R CA 2.868 58.955 56.100 -0.020 0.000 0.915 250 R CB -0.508 29.785 30.300 -0.011 0.000 0.888 250 R HN 0.679 nan 8.270 nan 0.000 0.432 251 S N -0.460 115.236 115.700 -0.007 0.000 2.389 251 S HA -0.239 4.230 4.470 -0.000 0.000 0.231 251 S C 2.230 176.824 174.600 -0.009 0.000 1.052 251 S CA 1.919 60.114 58.200 -0.007 0.000 1.053 251 S CB -0.602 62.596 63.200 -0.003 0.000 0.886 251 S HN 0.613 nan 8.310 nan 0.000 0.456 252 C N 0.534 119.829 119.300 -0.009 0.000 2.475 252 C HA 0.256 4.716 4.460 -0.000 0.000 0.279 252 C C 2.633 177.614 174.990 -0.015 0.000 1.322 252 C CA 0.852 59.863 59.018 -0.011 0.000 1.734 252 C CB -1.100 26.635 27.740 -0.008 0.000 2.005 252 C HN 0.780 nan 8.230 nan 0.000 0.495 253 M N 1.866 121.454 119.600 -0.019 0.000 2.279 253 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 253 M C 1.968 178.255 176.300 -0.021 0.000 1.062 253 M CA 1.818 57.104 55.300 -0.024 0.000 1.099 253 M CB -0.653 31.927 32.600 -0.034 0.000 1.394 253 M HN 0.286 nan 8.290 nan 0.000 0.426 254 A N -0.168 122.641 122.820 -0.018 0.000 1.840 254 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 254 A C 2.408 179.982 177.584 -0.017 0.000 1.198 254 A CA 1.891 53.919 52.037 -0.016 0.000 0.608 254 A CB -1.571 17.421 19.000 -0.014 0.000 0.839 254 A HN 0.604 nan 8.150 nan 0.000 0.443 255 A N -0.796 122.015 122.820 -0.015 0.000 1.917 255 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 255 A C 2.315 179.887 177.584 -0.020 0.000 1.182 255 A CA 2.657 54.685 52.037 -0.016 0.000 0.633 255 A CB -1.467 17.525 19.000 -0.014 0.000 0.819 255 A HN 0.472 nan 8.150 nan 0.000 0.448 256 T N 0.360 114.902 114.554 -0.020 0.000 2.674 256 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 256 T C 1.821 176.505 174.700 -0.028 0.000 1.039 256 T CA 1.401 63.486 62.100 -0.024 0.000 1.150 256 T CB -0.415 68.440 68.868 -0.022 0.000 0.864 256 T HN 0.358 nan 8.240 nan 0.000 0.427 257 L N 0.674 121.882 121.223 -0.024 0.000 2.127 257 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 257 L C 2.854 179.708 176.870 -0.027 0.000 1.089 257 L CA 1.313 56.138 54.840 -0.024 0.000 0.757 257 L CB -0.468 41.580 42.059 -0.019 0.000 0.899 257 L HN 0.233 nan 8.230 nan 0.000 0.434 258 R N 0.862 121.347 120.500 -0.025 0.000 2.066 258 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 258 R C 2.281 178.562 176.300 -0.032 0.000 1.131 258 R CA 1.406 57.491 56.100 -0.025 0.000 0.955 258 R CB -0.201 30.086 30.300 -0.020 0.000 0.851 258 R HN 0.261 nan 8.270 nan 0.000 0.432 259 I N 0.886 121.435 120.570 -0.036 0.000 2.335 259 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 259 I C 2.163 178.241 176.117 -0.066 0.000 1.129 259 I CA 1.259 62.531 61.300 -0.046 0.000 1.402 259 I CB -0.208 37.766 38.000 -0.043 0.000 1.069 259 I HN 0.288 nan 8.210 nan 0.000 0.424 260 I N 0.451 120.981 120.570 -0.065 0.000 2.286 260 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 260 I C 2.629 178.701 176.117 -0.075 0.000 1.104 260 I CA 1.294 62.542 61.300 -0.086 0.000 1.397 260 I CB -0.480 37.481 38.000 -0.066 0.000 1.072 260 I HN 0.295 nan 8.210 nan 0.000 0.417 261 E N 1.654 121.823 120.200 -0.051 0.000 2.058 261 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 261 E C 1.937 178.512 176.600 -0.042 0.000 0.997 261 E CA 1.658 58.035 56.400 -0.039 0.000 0.801 261 E CB 0.036 29.720 29.700 -0.027 0.000 0.746 261 E HN 0.532 nan 8.360 nan 0.000 0.450 262 E N -0.344 119.830 120.200 -0.043 0.000 2.216 262 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 262 E C 1.598 178.167 176.600 -0.050 0.000 0.988 262 E CA 0.691 57.068 56.400 -0.039 0.000 0.834 262 E CB 0.106 29.786 29.700 -0.033 0.000 0.772 262 E HN 0.318 nan 8.360 nan 0.000 0.479 263 N N 0.187 118.842 118.700 -0.074 0.000 2.332 263 N HA 0.136 4.875 4.740 -0.000 0.000 0.190 263 N C 0.539 175.960 175.510 -0.147 0.000 1.117 263 N CA 0.423 53.416 53.050 -0.096 0.000 0.883 263 N CB 1.275 39.701 38.487 -0.103 0.000 1.089 263 N HN 0.114 nan 8.380 nan 0.000 0.480 264 I N 0.477 120.947 120.570 -0.167 0.000 2.944 264 I HA 0.278 4.448 4.170 -0.000 0.000 0.334 264 I C -2.214 173.833 176.117 -0.117 0.000 1.420 264 I CA -1.415 59.752 61.300 -0.222 0.000 0.856 264 I CB 1.454 39.206 38.000 -0.412 0.000 2.091 264 I HN -0.335 nan 8.210 nan 0.000 0.571 265 P HA -0.182 nan 4.420 nan 0.000 0.216 265 P C 1.259 178.551 177.300 -0.014 0.000 1.150 265 P CA 1.447 64.528 63.100 -0.033 0.000 0.843 265 P CB 0.239 31.926 31.700 -0.022 0.000 0.787 266 E N -0.950 119.249 120.200 -0.002 0.000 2.502 266 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 266 E C 0.645 177.273 176.600 0.047 0.000 1.062 266 E CA -0.270 56.146 56.400 0.026 0.000 0.867 266 E CB -0.659 29.066 29.700 0.043 0.000 0.888 266 E HN 0.174 nan 8.360 nan 0.000 0.510 267 L N 1.212 122.454 121.223 0.031 0.000 2.720 267 L HA -0.170 4.170 4.340 -0.000 0.000 0.289 267 L C 0.772 177.679 176.870 0.062 0.000 1.232 267 L CA 0.695 55.573 54.840 0.064 0.000 0.915 267 L CB 0.276 42.338 42.059 0.006 0.000 1.184 267 L HN 0.033 nan 8.230 nan 0.000 0.491 268 L N 2.670 123.942 121.223 0.082 0.000 2.445 268 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 268 L C 0.821 177.716 176.870 0.042 0.000 1.053 268 L CA 0.442 55.313 54.840 0.052 0.000 0.841 268 L CB 0.104 42.191 42.059 0.046 0.000 1.074 268 L HN 0.743 nan 8.230 nan 0.000 0.479 269 S N 0.256 115.987 115.700 0.052 0.000 2.502 269 S HA 0.601 5.071 4.470 -0.000 0.000 0.304 269 S C -1.210 173.411 174.600 0.035 0.000 1.097 269 S CA -0.503 57.718 58.200 0.034 0.000 1.045 269 S CB 1.518 64.731 63.200 0.022 0.000 1.019 269 S HN 0.060 nan 8.310 nan 0.000 0.481 270 L N 5.353 126.584 121.223 0.013 0.000 2.406 270 L HA 0.585 4.925 4.340 -0.000 0.000 0.272 270 L C -0.734 176.122 176.870 -0.023 0.000 0.980 270 L CA -0.235 54.608 54.840 0.005 0.000 0.831 270 L CB 1.584 43.646 42.059 0.005 0.000 1.253 270 L HN 0.803 nan 8.230 nan 0.000 0.406 271 N N 5.022 123.699 118.700 -0.039 0.000 2.437 271 N HA 0.404 5.144 4.740 -0.000 0.000 0.259 271 N C -0.413 175.065 175.510 -0.052 0.000 0.983 271 N CA -0.426 52.579 53.050 -0.074 0.000 0.937 271 N CB 0.792 39.211 38.487 -0.113 0.000 1.122 271 N HN 0.805 nan 8.380 nan 0.000 0.499 272 L N 2.760 123.956 121.223 -0.045 0.000 3.202 272 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 272 L C 0.455 177.309 176.870 -0.026 0.000 1.268 272 L CA -0.336 54.487 54.840 -0.028 0.000 1.034 272 L CB 0.260 42.310 42.059 -0.014 0.000 1.407 272 L HN 0.500 nan 8.230 nan 0.000 0.581 273 S N -0.788 114.884 115.700 -0.047 0.000 2.584 273 S HA 0.141 4.610 4.470 -0.000 0.000 0.270 273 S C 0.682 175.266 174.600 -0.027 0.000 1.346 273 S CA -0.522 57.655 58.200 -0.038 0.000 1.018 273 S CB 0.442 63.595 63.200 -0.079 0.000 0.899 273 S HN 0.473 nan 8.310 nan 0.000 0.542 274 N N 1.534 120.228 118.700 -0.010 0.000 2.688 274 N HA -0.148 4.592 4.740 -0.000 0.000 0.258 274 N C -0.786 174.722 175.510 -0.002 0.000 1.016 274 N CA 0.662 53.709 53.050 -0.005 0.000 0.747 274 N CB -1.823 36.654 38.487 -0.017 0.000 0.895 274 N HN 0.746 nan 8.380 nan 0.000 0.543 275 N N 0.117 118.822 118.700 0.009 0.000 2.241 275 N HA 0.106 4.846 4.740 -0.000 0.000 0.238 275 N C -0.041 175.489 175.510 0.033 0.000 1.244 275 N CA -0.315 52.741 53.050 0.011 0.000 0.880 275 N CB 0.559 39.046 38.487 0.000 0.000 1.179 275 N HN 0.287 nan 8.380 nan 0.000 0.513 276 R N 0.673 121.202 120.500 0.049 0.000 3.627 276 R HA -0.151 4.189 4.340 -0.000 0.000 0.281 276 R C -0.497 175.891 176.300 0.146 0.000 1.140 276 R CA 0.499 56.653 56.100 0.090 0.000 0.761 276 R CB -1.995 28.355 30.300 0.084 0.000 1.181 276 R HN 0.281 nan 8.270 nan 0.000 0.472 277 L N 0.913 122.188 121.223 0.087 0.000 2.380 277 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 277 L C 1.319 178.245 176.870 0.095 0.000 1.138 277 L CA 0.126 54.981 54.840 0.025 0.000 0.832 277 L CB 0.241 42.286 42.059 -0.022 0.000 1.124 277 L HN 0.247 nan 8.230 nan 0.000 0.454 278 Y N 0.246 120.563 120.300 0.028 0.000 2.590 278 Y HA 0.391 4.940 4.550 -0.000 0.000 0.263 278 Y C 0.427 176.346 175.900 0.033 0.000 1.069 278 Y CA -0.831 57.288 58.100 0.031 0.000 1.242 278 Y CB 0.353 38.827 38.460 0.024 0.000 1.357 278 Y HN 0.381 nan 8.280 nan 0.000 0.556 279 R N 2.020 122.132 120.500 -0.647 0.000 2.388 279 R HA 0.444 4.783 4.340 -0.000 0.000 0.314 279 R C -0.216 175.945 176.300 -0.233 0.000 0.959 279 R CA -0.366 55.481 56.100 -0.421 0.000 0.851 279 R CB 1.048 30.929 30.300 -0.697 0.000 1.168 279 R HN 0.469 nan 8.270 nan 0.000 0.472 280 L N 2.989 124.157 121.223 -0.092 0.000 2.558 280 L HA 0.005 4.345 4.340 -0.000 0.000 0.225 280 L C 0.855 177.704 176.870 -0.034 0.000 1.128 280 L CA 0.642 55.455 54.840 -0.044 0.000 0.868 280 L CB 0.043 42.111 42.059 0.014 0.000 1.006 280 L HN 0.680 nan 8.230 nan 0.000 0.454 281 D N -1.636 118.738 120.400 -0.043 0.000 2.348 281 D HA -0.192 4.448 4.640 -0.000 0.000 0.216 281 D C 1.254 177.535 176.300 -0.033 0.000 0.970 281 D CA 0.537 54.521 54.000 -0.026 0.000 0.889 281 D CB -0.133 40.657 40.800 -0.017 0.000 0.912 281 D HN 0.124 nan 8.370 nan 0.000 0.524 282 D N 0.170 120.535 120.400 -0.058 0.000 2.363 282 D HA -0.008 4.632 4.640 -0.000 0.000 0.220 282 D C 1.387 177.667 176.300 -0.034 0.000 0.994 282 D CA 0.600 54.570 54.000 -0.050 0.000 0.890 282 D CB 0.082 40.838 40.800 -0.074 0.000 0.906 282 D HN 0.552 nan 8.370 nan 0.000 0.530 283 M N -1.600 117.984 119.600 -0.026 0.000 2.705 283 M HA 0.223 4.703 4.480 -0.000 0.000 0.387 283 M C 1.142 177.444 176.300 0.003 0.000 1.204 283 M CA -0.312 54.981 55.300 -0.012 0.000 0.905 283 M CB 0.925 33.518 32.600 -0.012 0.000 1.394 283 M HN -0.263 nan 8.290 nan 0.000 0.515 284 S N 0.456 116.157 115.700 0.002 0.000 2.399 284 S HA -0.138 4.331 4.470 -0.000 0.000 0.231 284 S C 1.859 176.467 174.600 0.012 0.000 1.022 284 S CA 1.576 59.783 58.200 0.012 0.000 0.983 284 S CB -0.853 62.351 63.200 0.006 0.000 0.803 284 S HN 0.740 nan 8.310 nan 0.000 0.480 285 S N 1.262 116.965 115.700 0.005 0.000 2.595 285 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 285 S C 1.491 176.095 174.600 0.007 0.000 0.974 285 S CA 0.459 58.662 58.200 0.004 0.000 0.942 285 S CB -0.808 62.391 63.200 -0.002 0.000 0.766 285 S HN 0.392 nan 8.310 nan 0.000 0.536 286 I N 2.284 122.861 120.570 0.012 0.000 2.194 286 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 286 I C 2.179 178.308 176.117 0.021 0.000 1.093 286 I CA 1.062 62.371 61.300 0.015 0.000 1.355 286 I CB -0.580 37.435 38.000 0.025 0.000 1.046 286 I HN 0.232 nan 8.210 nan 0.000 0.413 287 V N 0.592 120.524 119.914 0.029 0.000 2.380 287 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 287 V C 2.442 178.547 176.094 0.019 0.000 1.063 287 V CA 2.171 64.490 62.300 0.032 0.000 1.055 287 V CB -1.125 30.718 31.823 0.034 0.000 0.657 287 V HN 0.601 nan 8.190 nan 0.000 0.455 288 Q N 0.923 120.731 119.800 0.012 0.000 2.062 288 Q HA -0.121 4.219 4.340 -0.000 0.000 0.196 288 Q C 2.089 178.091 176.000 0.002 0.000 0.967 288 Q CA 1.759 57.566 55.803 0.006 0.000 0.832 288 Q CB -0.319 28.421 28.738 0.003 0.000 0.899 288 Q HN 0.573 nan 8.270 nan 0.000 0.442 289 K N -0.400 119.999 120.400 -0.001 0.000 2.217 289 K HA 0.171 4.491 4.320 -0.000 0.000 0.202 289 K C 0.175 176.769 176.600 -0.009 0.000 1.051 289 K CA 0.813 57.095 56.287 -0.008 0.000 0.952 289 K CB 0.267 32.760 32.500 -0.012 0.000 0.736 289 K HN 0.184 nan 8.250 nan 0.000 0.453 290 A N 1.380 124.200 122.820 -0.001 0.000 3.204 290 A HA 0.307 4.627 4.320 -0.000 0.000 0.327 290 A C -2.250 175.340 177.584 0.010 0.000 0.998 290 A CA -1.214 50.823 52.037 -0.000 0.000 0.891 290 A CB 0.376 19.377 19.000 0.001 0.000 1.061 290 A HN -0.079 nan 8.150 nan 0.000 0.478 291 P HA -0.206 nan 4.420 nan 0.000 0.217 291 P C 0.497 177.809 177.300 0.020 0.000 1.158 291 P CA 1.657 64.766 63.100 0.015 0.000 0.887 291 P CB 0.028 31.734 31.700 0.010 0.000 0.792 292 N N -1.307 117.404 118.700 0.018 0.000 2.322 292 N HA 0.125 4.865 4.740 -0.000 0.000 0.216 292 N C -0.121 175.403 175.510 0.024 0.000 1.144 292 N CA -0.199 52.864 53.050 0.022 0.000 0.830 292 N CB -0.476 38.024 38.487 0.022 0.000 1.034 292 N HN 0.071 nan 8.380 nan 0.000 0.484 293 L N 0.715 121.951 121.223 0.023 0.000 2.416 293 L HA 0.118 4.458 4.340 -0.000 0.000 0.272 293 L C 0.791 177.670 176.870 0.016 0.000 1.161 293 L CA 0.865 55.717 54.840 0.020 0.000 0.845 293 L CB 0.688 42.757 42.059 0.017 0.000 1.119 293 L HN 0.089 nan 8.230 nan 0.000 0.464 294 K N 4.626 125.032 120.400 0.010 0.000 2.538 294 K HA 0.378 4.697 4.320 -0.000 0.000 0.215 294 K C -0.592 176.000 176.600 -0.012 0.000 1.345 294 K CA -0.008 56.279 56.287 0.001 0.000 0.985 294 K CB 0.836 33.342 32.500 0.011 0.000 1.116 294 K HN 0.425 nan 8.250 nan 0.000 0.582 295 I N 2.088 122.659 120.570 0.002 0.000 2.466 295 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 295 I C -1.610 174.516 176.117 0.015 0.000 1.026 295 I CA -1.096 60.217 61.300 0.021 0.000 1.078 295 I CB 2.101 40.132 38.000 0.051 0.000 1.249 295 I HN -0.138 nan 8.210 nan 0.000 0.429 296 L N 6.653 127.888 121.223 0.021 0.000 2.404 296 L HA 0.495 4.835 4.340 -0.000 0.000 0.272 296 L C -1.002 175.922 176.870 0.090 0.000 0.980 296 L CA -0.213 54.635 54.840 0.012 0.000 0.836 296 L CB 1.617 43.644 42.059 -0.053 0.000 1.238 296 L HN 0.528 nan 8.230 nan 0.000 0.408 297 N N 4.343 123.061 118.700 0.030 0.000 2.469 297 N HA 0.441 5.181 4.740 -0.000 0.000 0.253 297 N C -0.164 175.355 175.510 0.015 0.000 0.970 297 N CA -0.280 52.770 53.050 0.001 0.000 0.940 297 N CB 0.833 39.146 38.487 -0.291 0.000 1.128 297 N HN 0.754 nan 8.380 nan 0.000 0.503 298 L N 1.849 123.128 121.223 0.093 0.000 2.808 298 L HA 0.258 4.598 4.340 -0.000 0.000 0.246 298 L C 0.573 177.493 176.870 0.083 0.000 1.153 298 L CA -0.303 54.579 54.840 0.070 0.000 0.956 298 L CB -0.120 41.987 42.059 0.081 0.000 1.270 298 L HN 0.538 nan 8.230 nan 0.000 0.528 299 S N -0.022 115.742 115.700 0.106 0.000 2.553 299 S HA 0.116 4.586 4.470 -0.000 0.000 0.271 299 S C 1.395 176.027 174.600 0.054 0.000 1.362 299 S CA 0.172 58.436 58.200 0.106 0.000 1.010 299 S CB 0.313 63.584 63.200 0.118 0.000 0.865 299 S HN 0.505 nan 8.310 nan 0.000 0.543 300 G N 1.282 110.116 108.800 0.057 0.000 2.379 300 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.297 300 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.297 300 G C 0.138 175.062 174.900 0.039 0.000 1.004 300 G CA 0.427 45.550 45.100 0.039 0.000 0.921 300 G HN 0.775 nan 8.290 nan 0.000 0.511 301 N N -0.511 118.222 118.700 0.055 0.000 2.992 301 N HA 0.425 5.165 4.740 -0.000 0.000 0.338 301 N C 0.356 175.913 175.510 0.078 0.000 1.376 301 N CA -0.478 52.609 53.050 0.063 0.000 0.778 301 N CB 0.670 39.195 38.487 0.064 0.000 1.232 301 N HN 0.323 nan 8.380 nan 0.000 0.581 302 E N 0.845 121.109 120.200 0.105 0.000 3.646 302 E HA 0.292 4.642 4.350 -0.000 0.000 0.211 302 E C -0.739 175.949 176.600 0.147 0.000 1.034 302 E CA -0.042 56.428 56.400 0.116 0.000 1.341 302 E CB 0.391 30.164 29.700 0.121 0.000 1.202 302 E HN 0.275 nan 8.360 nan 0.000 0.447 303 L N 1.585 122.885 121.223 0.128 0.000 2.313 303 L HA 0.223 4.563 4.340 -0.000 0.000 0.282 303 L C 1.220 178.161 176.870 0.119 0.000 1.092 303 L CA 0.002 54.921 54.840 0.132 0.000 0.831 303 L CB 0.721 42.853 42.059 0.122 0.000 1.159 303 L HN 0.086 nan 8.230 nan 0.000 0.442 304 K N 0.951 121.418 120.400 0.113 0.000 2.356 304 K HA 0.092 4.412 4.320 -0.000 0.000 0.195 304 K C 0.551 177.201 176.600 0.082 0.000 1.037 304 K CA 0.197 56.534 56.287 0.084 0.000 1.014 304 K CB 0.543 33.081 32.500 0.064 0.000 0.815 304 K HN 0.495 nan 8.250 nan 0.000 0.507 305 S N -0.016 115.743 115.700 0.099 0.000 2.549 305 S HA 0.121 4.591 4.470 -0.000 0.000 0.280 305 S C 0.074 174.761 174.600 0.145 0.000 1.109 305 S CA -0.742 57.517 58.200 0.099 0.000 0.905 305 S CB 1.539 64.776 63.200 0.061 0.000 1.081 305 S HN 0.189 nan 8.310 nan 0.000 0.477 306 E N 2.896 123.213 120.200 0.195 0.000 2.153 306 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 306 E C 1.900 178.589 176.600 0.149 0.000 0.988 306 E CA 1.238 57.779 56.400 0.235 0.000 0.811 306 E CB -0.342 29.566 29.700 0.347 0.000 0.746 306 E HN 0.733 nan 8.360 nan 0.000 0.466 307 R N 1.319 121.881 120.500 0.104 0.000 2.170 307 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 307 R C 1.452 177.789 176.300 0.062 0.000 1.145 307 R CA 1.369 57.508 56.100 0.065 0.000 0.984 307 R CB -0.485 29.841 30.300 0.044 0.000 0.869 307 R HN 0.056 nan 8.270 nan 0.000 0.455 308 E N 1.525 121.773 120.200 0.080 0.000 2.219 308 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 308 E C 2.088 178.733 176.600 0.076 0.000 0.998 308 E CA 1.072 57.516 56.400 0.073 0.000 0.818 308 E CB -0.224 29.527 29.700 0.085 0.000 0.741 308 E HN 0.507 nan 8.360 nan 0.000 0.477 309 L N 1.076 122.361 121.223 0.102 0.000 2.191 309 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 309 L C 1.837 178.732 176.870 0.042 0.000 1.103 309 L CA 0.884 55.801 54.840 0.129 0.000 0.769 309 L CB -0.445 41.728 42.059 0.191 0.000 0.908 309 L HN -0.008 nan 8.230 nan 0.000 0.438 310 D N 0.325 120.726 120.400 0.002 0.000 2.190 310 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 310 D C 1.989 178.277 176.300 -0.020 0.000 0.992 310 D CA 1.010 54.987 54.000 -0.038 0.000 0.854 310 D CB -0.109 40.677 40.800 -0.023 0.000 0.936 310 D HN 0.203 nan 8.370 nan 0.000 0.462 311 K N 0.673 121.079 120.400 0.010 0.000 2.362 311 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 311 K C 1.840 178.455 176.600 0.026 0.000 1.046 311 K CA 0.362 56.657 56.287 0.013 0.000 0.952 311 K CB 0.040 32.549 32.500 0.015 0.000 0.753 311 K HN 0.465 nan 8.250 nan 0.000 0.466 312 I N -3.641 116.960 120.570 0.051 0.000 3.817 312 I HA 0.201 4.370 4.170 -0.000 0.000 0.325 312 I C 0.780 176.955 176.117 0.097 0.000 1.550 312 I CA -0.480 60.878 61.300 0.097 0.000 1.100 312 I CB 0.485 38.583 38.000 0.163 0.000 1.216 312 I HN -0.257 nan 8.210 nan 0.000 0.481 313 K N 1.975 122.335 120.400 -0.067 0.000 2.173 313 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 313 K C 2.084 178.622 176.600 -0.103 0.000 1.046 313 K CA 1.917 58.047 56.287 -0.261 0.000 0.929 313 K CB -0.312 32.044 32.500 -0.240 0.000 0.720 313 K HN 0.659 nan 8.250 nan 0.000 0.453 314 G N 1.643 110.441 108.800 -0.004 0.000 2.462 314 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.220 314 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.220 314 G C 0.632 175.590 174.900 0.098 0.000 1.121 314 G CA 0.191 45.311 45.100 0.034 0.000 0.758 314 G HN 0.122 nan 8.290 nan 0.000 0.559 315 L N 0.677 122.009 121.223 0.181 0.000 2.534 315 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 315 L C 0.533 177.549 176.870 0.243 0.000 1.178 315 L CA 0.009 54.969 54.840 0.199 0.000 0.907 315 L CB 0.741 42.930 42.059 0.217 0.000 1.164 315 L HN 0.087 nan 8.230 nan 0.000 0.482 316 K N 5.035 125.519 120.400 0.139 0.000 3.006 316 K HA 0.243 4.563 4.320 -0.000 0.000 0.265 316 K C -0.275 176.379 176.600 0.090 0.000 1.279 316 K CA -0.155 56.207 56.287 0.125 0.000 1.229 316 K CB -0.200 32.343 32.500 0.072 0.000 1.555 316 K HN 0.469 nan 8.250 nan 0.000 0.300 317 L N 0.795 122.069 121.223 0.085 0.000 2.485 317 L HA -0.041 4.299 4.340 -0.000 0.000 0.275 317 L C 1.360 178.203 176.870 -0.044 0.000 1.207 317 L CA 0.540 55.333 54.840 -0.079 0.000 0.855 317 L CB 0.462 42.267 42.059 -0.423 0.000 1.114 317 L HN 0.485 nan 8.230 nan 0.000 0.485 318 E N 0.550 120.718 120.200 -0.054 0.000 2.453 318 E HA 0.108 4.458 4.350 -0.000 0.000 0.211 318 E C -0.071 176.494 176.600 -0.058 0.000 0.897 318 E CA 0.059 56.440 56.400 -0.032 0.000 1.063 318 E CB 0.916 30.611 29.700 -0.009 0.000 1.080 318 E HN 0.600 nan 8.360 nan 0.000 0.512 319 E N 0.739 120.894 120.200 -0.076 0.000 2.321 319 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 319 E C -1.977 174.570 176.600 -0.089 0.000 0.902 319 E CA -0.664 55.691 56.400 -0.074 0.000 0.758 319 E CB 1.720 31.433 29.700 0.021 0.000 1.213 319 E HN -0.038 nan 8.360 nan 0.000 0.426 320 L N 3.809 124.933 121.223 -0.165 0.000 2.434 320 L HA 0.674 5.014 4.340 -0.000 0.000 0.260 320 L C -2.261 174.519 176.870 -0.150 0.000 0.983 320 L CA -0.303 54.472 54.840 -0.110 0.000 0.820 320 L CB 1.661 43.567 42.059 -0.256 0.000 1.361 320 L HN 0.575 nan 8.230 nan 0.000 0.410 321 W N 5.633 126.889 121.300 -0.073 0.000 2.554 321 W HA 0.613 5.273 4.660 -0.000 0.000 0.324 321 W C -0.041 176.483 176.519 0.008 0.000 1.018 321 W CA -0.299 57.027 57.345 -0.031 0.000 1.243 321 W CB 1.548 30.983 29.460 -0.041 0.000 1.345 321 W HN 0.328 nan 8.180 nan 0.000 0.441 322 L N 1.598 122.956 121.223 0.224 0.000 2.817 322 L HA 0.089 4.429 4.340 -0.000 0.000 0.248 322 L C 0.954 177.919 176.870 0.159 0.000 1.133 322 L CA -0.115 54.845 54.840 0.199 0.000 0.935 322 L CB 0.087 42.295 42.059 0.249 0.000 1.266 322 L HN 0.360 nan 8.230 nan 0.000 0.535 323 D N 1.593 122.090 120.400 0.161 0.000 2.658 323 D HA -0.046 4.594 4.640 -0.000 0.000 0.230 323 D C 1.077 177.437 176.300 0.100 0.000 1.118 323 D CA 1.811 55.876 54.000 0.108 0.000 0.848 323 D CB 0.933 41.834 40.800 0.167 0.000 1.160 323 D HN 0.395 nan 8.370 nan 0.000 0.497 324 G N 3.396 112.229 108.800 0.056 0.000 2.159 324 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.227 324 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.227 324 G C 0.159 175.091 174.900 0.053 0.000 0.986 324 G CA -0.249 44.883 45.100 0.052 0.000 0.651 324 G HN 0.632 nan 8.290 nan 0.000 0.523 325 N N 0.427 119.163 118.700 0.060 0.000 2.399 325 N HA 0.444 5.184 4.740 -0.000 0.000 0.295 325 N C 1.597 177.145 175.510 0.063 0.000 1.048 325 N CA 0.316 53.409 53.050 0.072 0.000 0.886 325 N CB 1.648 40.195 38.487 0.100 0.000 1.185 325 N HN 0.296 nan 8.380 nan 0.000 0.487 326 S N 1.484 117.219 115.700 0.060 0.000 2.423 326 S HA -0.243 4.227 4.470 -0.000 0.000 0.238 326 S C 1.927 176.565 174.600 0.064 0.000 1.028 326 S CA 1.206 59.435 58.200 0.049 0.000 1.000 326 S CB -0.548 62.676 63.200 0.041 0.000 0.797 326 S HN 0.629 nan 8.310 nan 0.000 0.487 327 L N 0.169 121.450 121.223 0.097 0.000 2.261 327 L HA 0.046 4.386 4.340 -0.000 0.000 0.216 327 L C 2.273 179.264 176.870 0.203 0.000 1.114 327 L CA 0.896 55.824 54.840 0.146 0.000 0.777 327 L CB -1.642 40.541 42.059 0.206 0.000 0.910 327 L HN 0.316 nan 8.230 nan 0.000 0.440 328 C N 0.313 119.679 119.300 0.109 0.000 2.446 328 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 328 C C 1.689 176.720 174.990 0.068 0.000 1.275 328 C CA 0.532 59.564 59.018 0.024 0.000 1.727 328 C CB -0.981 26.706 27.740 -0.088 0.000 2.010 328 C HN 0.570 nan 8.230 nan 0.000 0.486 329 D N 0.128 120.557 120.400 0.048 0.000 2.413 329 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 329 D C 1.414 177.731 176.300 0.030 0.000 1.171 329 D CA 0.572 54.593 54.000 0.036 0.000 0.839 329 D CB -0.126 40.685 40.800 0.018 0.000 0.950 329 D HN 0.398 nan 8.370 nan 0.000 0.499 330 T N -1.158 113.421 114.554 0.042 0.000 2.971 330 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 330 T C 0.235 174.820 174.700 -0.193 0.000 1.022 330 T CA -0.157 61.893 62.100 -0.084 0.000 0.980 330 T CB 0.223 69.010 68.868 -0.135 0.000 1.044 330 T HN -0.089 nan 8.240 nan 0.000 0.501 331 F N 1.354 121.306 119.950 0.003 0.000 2.399 331 F HA 0.529 5.055 4.527 -0.000 0.000 0.334 331 F C 1.464 177.269 175.800 0.008 0.000 1.097 331 F CA -0.892 57.123 58.000 0.024 0.000 1.076 331 F CB 1.257 40.286 39.000 0.050 0.000 1.162 331 F HN -0.225 nan 8.300 nan 0.000 0.495 332 R N 0.178 120.793 120.500 0.193 0.000 2.066 332 R HA 0.017 4.357 4.340 -0.000 0.000 0.224 332 R C -0.483 175.887 176.300 0.117 0.000 1.122 332 R CA 0.958 57.126 56.100 0.114 0.000 0.974 332 R CB -0.084 30.261 30.300 0.074 0.000 0.871 332 R HN 0.692 nan 8.270 nan 0.000 0.435 333 D N -0.535 119.955 120.400 0.150 0.000 2.457 333 D HA -0.030 4.609 4.640 -0.000 0.000 0.240 333 D C 0.780 177.152 176.300 0.120 0.000 1.041 333 D CA -0.716 53.349 54.000 0.108 0.000 0.861 333 D CB 1.036 41.886 40.800 0.083 0.000 1.394 333 D HN -0.130 nan 8.370 nan 0.000 0.473 334 Q N 1.484 121.330 119.800 0.077 0.000 2.234 334 Q HA -0.157 4.183 4.340 -0.000 0.000 0.206 334 Q C 1.017 177.069 176.000 0.086 0.000 0.980 334 Q CA 1.558 57.415 55.803 0.091 0.000 0.869 334 Q CB -0.944 27.831 28.738 0.063 0.000 0.912 334 Q HN 0.433 nan 8.270 nan 0.000 0.436 335 S N 1.086 116.824 115.700 0.063 0.000 2.382 335 S HA -0.089 4.380 4.470 -0.000 0.000 0.228 335 S C 1.974 176.601 174.600 0.045 0.000 1.027 335 S CA 1.656 59.881 58.200 0.041 0.000 0.991 335 S CB -0.385 62.840 63.200 0.042 0.000 0.823 335 S HN 0.552 nan 8.310 nan 0.000 0.469 336 T N 0.960 115.576 114.554 0.103 0.000 2.857 336 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 336 T C 1.570 176.325 174.700 0.092 0.000 1.048 336 T CA 1.084 63.284 62.100 0.167 0.000 1.139 336 T CB -0.389 68.666 68.868 0.311 0.000 0.874 336 T HN 0.519 nan 8.240 nan 0.000 0.455 337 Y N 2.122 122.231 120.300 -0.318 0.000 2.145 337 Y HA -0.096 4.454 4.550 -0.000 0.000 0.286 337 Y C 1.941 177.555 175.900 -0.476 0.000 1.145 337 Y CA 0.808 58.282 58.100 -1.043 0.000 1.148 337 Y CB -0.682 37.191 38.460 -0.978 0.000 0.981 337 Y HN 0.163 nan 8.280 nan 0.000 0.507 338 I N 0.173 120.475 120.570 -0.447 0.000 2.163 338 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 338 I C 2.558 178.509 176.117 -0.276 0.000 1.085 338 I CA 1.905 62.949 61.300 -0.427 0.000 1.347 338 I CB -0.769 37.120 38.000 -0.184 0.000 1.044 338 I HN 0.360 nan 8.210 nan 0.000 0.408 339 S N 1.358 116.972 115.700 -0.143 0.000 2.382 339 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 339 S C 2.230 176.798 174.600 -0.053 0.000 1.027 339 S CA 0.912 59.074 58.200 -0.065 0.000 0.991 339 S CB -0.655 62.540 63.200 -0.009 0.000 0.823 339 S HN 0.461 nan 8.310 nan 0.000 0.469 340 A N 2.392 125.183 122.820 -0.048 0.000 1.877 340 A HA 0.025 4.344 4.320 -0.000 0.000 0.216 340 A C 2.193 179.761 177.584 -0.027 0.000 1.186 340 A CA 1.468 53.529 52.037 0.041 0.000 0.620 340 A CB -0.691 18.460 19.000 0.252 0.000 0.822 340 A HN 0.458 nan 8.150 nan 0.000 0.443 341 I N -0.167 120.302 120.570 -0.169 0.000 2.226 341 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 341 I C 2.408 178.521 176.117 -0.007 0.000 1.100 341 I CA 1.311 62.544 61.300 -0.113 0.000 1.374 341 I CB -1.375 36.427 38.000 -0.330 0.000 1.057 341 I HN 0.338 nan 8.210 nan 0.000 0.413 342 R N 0.435 120.902 120.500 -0.055 0.000 2.241 342 R HA -0.201 4.138 4.340 -0.000 0.000 0.224 342 R C 2.011 178.299 176.300 -0.020 0.000 1.101 342 R CA 0.796 56.892 56.100 -0.006 0.000 0.995 342 R CB -0.169 30.114 30.300 -0.027 0.000 0.870 342 R HN 0.341 nan 8.270 nan 0.000 0.463 343 E N 1.125 121.301 120.200 -0.040 0.000 2.077 343 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 343 E C 1.581 178.102 176.600 -0.133 0.000 0.989 343 E CA 1.494 57.858 56.400 -0.059 0.000 0.800 343 E CB 0.146 29.824 29.700 -0.036 0.000 0.746 343 E HN 0.058 nan 8.360 nan 0.000 0.452 344 R N -1.330 119.038 120.500 -0.220 0.000 2.161 344 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 344 R C -0.077 175.688 176.300 -0.892 0.000 1.055 344 R CA 0.557 56.319 56.100 -0.563 0.000 0.996 344 R CB 0.192 30.055 30.300 -0.728 0.000 0.901 344 R HN 0.082 nan 8.270 nan 0.000 0.456 345 F N -0.693 119.241 119.950 -0.027 0.000 2.824 345 F HA 0.353 4.880 4.527 -0.000 0.000 0.375 345 F C -1.902 173.878 175.800 -0.033 0.000 1.190 345 F CA -2.340 55.643 58.000 -0.027 0.000 1.180 345 F CB 2.152 41.133 39.000 -0.031 0.000 1.477 345 F HN -0.177 nan 8.300 nan 0.000 0.542 346 P HA -0.109 nan 4.420 nan 0.000 0.221 346 P C 0.985 178.316 177.300 0.052 0.000 1.150 346 P CA 1.338 64.465 63.100 0.044 0.000 0.800 346 P CB 0.236 31.946 31.700 0.017 0.000 0.787 347 K N -1.260 119.184 120.400 0.074 0.000 2.444 347 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 347 K C 0.495 177.119 176.600 0.040 0.000 1.024 347 K CA -0.349 55.969 56.287 0.052 0.000 1.077 347 K CB -0.364 32.169 32.500 0.054 0.000 0.833 347 K HN 0.074 nan 8.250 nan 0.000 0.517 348 L N 1.259 122.515 121.223 0.055 0.000 2.573 348 L HA -0.141 4.199 4.340 -0.000 0.000 0.290 348 L C 0.776 177.633 176.870 -0.021 0.000 1.247 348 L CA 0.980 55.823 54.840 0.004 0.000 0.876 348 L CB 0.418 42.478 42.059 0.001 0.000 1.123 348 L HN 0.109 nan 8.230 nan 0.000 0.505 349 L N 2.907 124.104 121.223 -0.043 0.000 2.730 349 L HA 0.328 4.668 4.340 -0.000 0.000 0.236 349 L C 0.446 177.278 176.870 -0.063 0.000 1.061 349 L CA -0.202 54.614 54.840 -0.040 0.000 0.898 349 L CB 0.174 42.218 42.059 -0.024 0.000 1.270 349 L HN 0.513 nan 8.230 nan 0.000 0.500 350 R N 0.584 121.024 120.500 -0.099 0.000 2.628 350 R HA 0.660 5.000 4.340 -0.000 0.000 0.288 350 R C -1.711 174.431 176.300 -0.264 0.000 0.980 350 R CA -0.561 55.445 56.100 -0.156 0.000 0.891 350 R CB 2.992 33.209 30.300 -0.139 0.000 1.188 350 R HN -0.166 nan 8.270 nan 0.000 0.450 351 L N 2.889 123.913 121.223 -0.332 0.000 2.441 351 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 351 L C -1.009 175.498 176.870 -0.604 0.000 0.973 351 L CA -0.014 54.582 54.840 -0.407 0.000 0.842 351 L CB 1.653 43.564 42.059 -0.248 0.000 1.239 351 L HN 0.700 nan 8.230 nan 0.000 0.406 352 D N 4.359 124.161 120.400 -0.995 0.000 2.772 352 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 352 D C 1.062 176.399 176.300 -1.604 0.000 1.143 352 D CA 1.481 54.758 54.000 -1.204 0.000 0.700 352 D CB -1.124 39.410 40.800 -0.444 0.000 1.076 352 D HN 1.284 nan 8.370 nan 0.000 0.430 353 G N -0.869 106.848 108.800 -1.806 0.000 2.241 353 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.244 353 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.244 353 G C 0.249 174.852 174.900 -0.495 0.000 0.998 353 G CA 0.471 45.018 45.100 -0.922 0.000 0.621 353 G HN 0.604 nan 8.290 nan 0.000 0.519 354 H N 1.518 120.418 119.070 -0.282 0.000 2.488 354 H HA 0.555 5.111 4.556 -0.000 0.000 0.347 354 H C 0.542 175.787 175.328 -0.138 0.000 1.174 354 H CA 0.117 56.073 56.048 -0.154 0.000 1.307 354 H CB 1.109 30.798 29.762 -0.121 0.000 1.517 354 H HN 0.655 nan 8.280 nan 0.000 0.554 355 E N 1.258 121.490 120.200 0.052 0.000 2.301 355 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 355 E C -0.734 175.862 176.600 -0.006 0.000 1.030 355 E CA -0.574 55.826 56.400 -0.000 0.000 0.852 355 E CB 0.742 30.444 29.700 0.003 0.000 1.060 355 E HN 0.364 nan 8.360 nan 0.000 0.401 356 L N 3.450 124.658 121.223 -0.026 0.000 2.322 356 L HA 0.479 4.819 4.340 -0.000 0.000 0.279 356 L C -2.017 174.840 176.870 -0.022 0.000 1.036 356 L CA -2.477 52.346 54.840 -0.029 0.000 0.807 356 L CB 1.384 43.416 42.059 -0.046 0.000 1.226 356 L HN 0.471 nan 8.230 nan 0.000 0.433 357 P HA 0.138 nan 4.420 nan 0.000 0.267 357 P C -2.415 174.877 177.300 -0.013 0.000 1.200 357 P CA -0.711 62.381 63.100 -0.015 0.000 0.772 357 P CB -0.141 31.551 31.700 -0.013 0.000 0.855 358 P HA 0.135 nan 4.420 nan 0.000 0.269 358 P C -2.344 174.952 177.300 -0.007 0.000 1.217 358 P CA -0.701 62.393 63.100 -0.011 0.000 0.783 358 P CB -0.871 30.821 31.700 -0.013 0.000 0.898 359 P HA 0.206 nan 4.420 nan 0.000 0.276 359 P C -0.425 176.877 177.300 0.004 0.000 1.230 359 P CA 0.252 63.359 63.100 0.010 0.000 0.776 359 P CB 0.232 31.941 31.700 0.015 0.000 0.888 360 I N 2.114 122.695 120.570 0.018 0.000 2.234 360 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 360 I C 0.791 176.893 176.117 -0.026 0.000 1.131 360 I CA -0.660 60.622 61.300 -0.030 0.000 1.335 360 I CB -0.154 37.822 38.000 -0.039 0.000 1.511 360 I HN 0.357 nan 8.210 nan 0.000 0.588 361 A N 4.137 126.949 122.820 -0.013 0.000 2.555 361 A HA 0.265 4.585 4.320 -0.000 0.000 0.233 361 A C -0.423 177.135 177.584 -0.043 0.000 1.060 361 A CA 0.760 52.821 52.037 0.040 0.000 0.759 361 A CB 0.093 19.103 19.000 0.017 0.000 0.995 361 A HN 0.481 nan 8.150 nan 0.000 0.506 362 F N 0.000 119.948 119.950 -0.004 0.000 2.286 362 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 362 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 362 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574