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 1uxa_1_A DATA FIRST_RESID 181 DATA SEQUENCE YDTRTLWTTP DTSPNCTIAQ DKDSKLTLVL TKCGSQILAN VSLIVVAGKY DATA SEQUENCE HIINNKTNPK IKSFTIKLLF NKNGVLLDNS NLGKAYWNFR SGNSNVSTAY DATA SEQUENCE EKAIGFMPNL VAYPKPSNSK KYARDIVYGT IYLGGKPDQP AVIKTTFNQE DATA SEQUENCE TGCEYSITFN FSWSKTYENV EFETTSFTFS YIAQE 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 181 Y HA 0.000 nan 4.550 nan 0.000 0.201 181 Y C 0.000 175.872 175.900 -0.046 0.000 1.272 181 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 181 Y CB 0.000 38.691 38.460 0.386 0.000 1.050 182 D N 1.488 121.944 120.400 0.094 0.000 2.321 182 D HA -0.242 4.398 4.640 -0.001 0.000 0.194 182 D C 0.799 177.092 176.300 -0.010 0.000 1.013 182 D CA 2.837 56.849 54.000 0.021 0.000 0.863 182 D CB 0.211 40.996 40.800 -0.025 0.000 1.011 182 D HN 0.394 nan 8.370 nan 0.000 0.457 183 T N 0.129 114.683 114.554 -0.000 0.000 3.393 183 T HA 0.207 4.556 4.350 -0.001 0.000 0.298 183 T C 0.237 174.963 174.700 0.044 0.000 1.004 183 T CA -0.439 61.653 62.100 -0.012 0.000 0.956 183 T CB 0.137 68.982 68.868 -0.037 0.000 1.182 183 T HN 0.018 nan 8.240 nan 0.000 0.497 184 R N 0.668 121.261 120.500 0.156 0.000 2.726 184 R HA 0.480 4.820 4.340 -0.001 0.000 0.272 184 R C -0.311 176.162 176.300 0.289 0.000 1.097 184 R CA 0.022 56.236 56.100 0.190 0.000 1.198 184 R CB 0.507 30.910 30.300 0.171 0.000 1.114 184 R HN 0.152 nan 8.270 nan 0.000 0.550 185 T N 1.790 116.398 114.554 0.091 0.000 2.812 185 T HA 0.312 4.661 4.350 -0.001 0.000 0.282 185 T C -1.262 173.228 174.700 -0.350 0.000 0.990 185 T CA -0.589 61.457 62.100 -0.090 0.000 0.960 185 T CB 1.118 69.815 68.868 -0.285 0.000 0.948 185 T HN 0.128 nan 8.240 nan 0.000 0.438 186 L N 6.445 127.316 121.223 -0.586 0.000 2.287 186 L HA 0.848 5.187 4.340 -0.001 0.000 0.287 186 L C -1.266 175.250 176.870 -0.590 0.000 1.022 186 L CA -0.223 53.974 54.840 -1.072 0.000 0.814 186 L CB 0.403 41.493 42.059 -1.614 0.000 1.217 186 L HN 0.763 nan 8.230 nan 0.000 0.420 187 W N 2.807 123.659 121.300 -0.747 0.000 2.988 187 W HA 0.509 5.169 4.660 -0.001 0.000 0.355 187 W C -0.049 176.459 176.519 -0.018 0.000 1.233 187 W CA -0.550 56.642 57.345 -0.255 0.000 1.176 187 W CB 0.255 29.677 29.460 -0.064 0.000 1.477 187 W HN 0.497 nan 8.180 nan 0.000 0.582 188 T N -1.518 113.213 114.554 0.295 0.000 3.107 188 T HA 0.320 4.669 4.350 -0.001 0.000 0.249 188 T C 0.724 175.273 174.700 -0.252 0.000 1.096 188 T CA 0.907 63.130 62.100 0.205 0.000 1.012 188 T CB -1.050 67.958 68.868 0.233 0.000 0.977 188 T HN 1.648 nan 8.240 nan 0.000 0.527 189 T N -0.600 113.309 114.554 -1.075 0.000 0.541 189 T HA -0.081 4.269 4.350 -0.001 0.000 0.774 189 T C -2.641 171.513 174.700 -0.910 0.000 0.992 189 T CA -0.103 61.179 62.100 -1.364 0.000 4.077 189 T CB -1.469 67.100 68.868 -0.498 0.000 2.303 189 T HN 0.213 nan 8.240 nan 0.000 0.398 190 P HA 0.202 nan 4.420 nan 0.000 0.262 190 P C 0.274 177.439 177.300 -0.225 0.000 1.304 190 P CA 0.600 63.461 63.100 -0.398 0.000 0.859 190 P CB -0.241 31.284 31.700 -0.292 0.000 1.310 191 D N 0.251 120.510 120.400 -0.234 0.000 2.398 191 D HA 0.054 4.694 4.640 -0.001 0.000 0.264 191 D C 0.861 177.082 176.300 -0.133 0.000 1.263 191 D CA 0.025 53.932 54.000 -0.155 0.000 1.037 191 D CB -0.533 40.170 40.800 -0.161 0.000 1.101 191 D HN -0.121 nan 8.370 nan 0.000 0.551 192 T N -4.192 110.296 114.554 -0.109 0.000 3.174 192 T HA 0.220 4.569 4.350 -0.001 0.000 0.269 192 T C 0.516 175.155 174.700 -0.102 0.000 1.017 192 T CA -0.537 61.508 62.100 -0.091 0.000 0.899 192 T CB -0.574 68.255 68.868 -0.065 0.000 1.077 192 T HN 0.349 nan 8.240 nan 0.000 0.552 193 S N 3.198 118.816 115.700 -0.137 0.000 2.510 193 S HA 0.316 4.786 4.470 -0.001 0.000 0.279 193 S C -2.513 172.007 174.600 -0.134 0.000 1.284 193 S CA -1.214 56.897 58.200 -0.149 0.000 1.059 193 S CB -0.010 63.059 63.200 -0.219 0.000 0.901 193 S HN 0.159 nan 8.310 nan 0.000 0.491 194 P HA 0.086 nan 4.420 nan 0.000 0.262 194 P C -0.212 177.048 177.300 -0.066 0.000 1.182 194 P CA 0.253 63.304 63.100 -0.083 0.000 0.761 194 P CB 0.227 31.878 31.700 -0.081 0.000 0.795 195 N N 1.320 119.998 118.700 -0.037 0.000 2.167 195 N HA 0.109 4.849 4.740 -0.001 0.000 0.234 195 N C -1.044 174.477 175.510 0.019 0.000 1.312 195 N CA -0.173 52.883 53.050 0.011 0.000 0.861 195 N CB -0.311 38.198 38.487 0.036 0.000 1.217 195 N HN 0.272 nan 8.380 nan 0.000 0.504 196 C N 0.143 119.439 119.300 -0.008 0.000 2.985 196 C HA 0.762 5.222 4.460 -0.001 0.000 0.314 196 C C -1.160 173.813 174.990 -0.028 0.000 1.215 196 C CA -0.055 58.957 59.018 -0.009 0.000 1.414 196 C CB 1.187 28.926 27.740 -0.002 0.000 1.842 196 C HN 0.374 nan 8.230 nan 0.000 0.477 197 T N 5.430 119.971 114.554 -0.022 0.000 2.864 197 T HA 0.405 4.755 4.350 -0.001 0.000 0.310 197 T C 0.807 175.492 174.700 -0.024 0.000 1.040 197 T CA -0.175 61.908 62.100 -0.028 0.000 0.977 197 T CB 0.843 69.700 68.868 -0.019 0.000 0.976 197 T HN 0.569 nan 8.240 nan 0.000 0.459 198 I N 1.278 121.819 120.570 -0.048 0.000 2.499 198 I HA 0.185 4.355 4.170 -0.001 0.000 0.243 198 I C 2.311 178.440 176.117 0.020 0.000 1.085 198 I CA 0.488 61.760 61.300 -0.047 0.000 1.422 198 I CB -0.042 37.825 38.000 -0.221 0.000 1.165 198 I HN 0.645 nan 8.210 nan 0.000 0.440 199 A N -0.384 122.452 122.820 0.026 0.000 2.070 199 A HA 0.223 4.542 4.320 -0.001 0.000 0.202 199 A C 0.653 178.232 177.584 -0.008 0.000 1.277 199 A CA 0.030 52.093 52.037 0.042 0.000 0.872 199 A CB 0.190 19.202 19.000 0.019 0.000 0.933 199 A HN 0.478 nan 8.150 nan 0.000 0.475 200 Q N -0.407 119.376 119.800 -0.028 0.000 2.501 200 Q HA 0.477 4.816 4.340 -0.001 0.000 0.288 200 Q C -1.603 174.375 176.000 -0.036 0.000 1.051 200 Q CA -0.859 54.924 55.803 -0.033 0.000 0.788 200 Q CB 0.886 29.598 28.738 -0.043 0.000 1.469 200 Q HN 0.058 nan 8.270 nan 0.000 0.416 201 D N 1.679 122.061 120.400 -0.030 0.000 2.531 201 D HA -0.061 4.579 4.640 -0.001 0.000 0.239 201 D C -0.349 175.929 176.300 -0.038 0.000 1.144 201 D CA 0.523 54.506 54.000 -0.028 0.000 0.869 201 D CB 0.435 41.223 40.800 -0.020 0.000 1.160 201 D HN 0.508 nan 8.370 nan 0.000 0.484 202 K N 2.943 123.321 120.400 -0.035 0.000 3.077 202 K HA -0.190 4.129 4.320 -0.001 0.000 0.264 202 K C -0.016 176.542 176.600 -0.071 0.000 1.008 202 K CA 1.032 57.292 56.287 -0.045 0.000 0.740 202 K CB -1.579 30.899 32.500 -0.038 0.000 1.273 202 K HN 0.780 nan 8.250 nan 0.000 0.477 203 D N -0.960 119.392 120.400 -0.080 0.000 2.340 203 D HA 0.005 4.644 4.640 -0.001 0.000 0.220 203 D C 0.326 176.546 176.300 -0.134 0.000 1.039 203 D CA 0.336 54.267 54.000 -0.114 0.000 0.866 203 D CB 0.245 40.980 40.800 -0.108 0.000 0.913 203 D HN 0.280 nan 8.370 nan 0.000 0.523 204 S N -1.609 114.028 115.700 -0.107 0.000 2.588 204 S HA 0.533 5.003 4.470 -0.001 0.000 0.269 204 S C -1.155 173.404 174.600 -0.069 0.000 1.157 204 S CA -1.262 56.878 58.200 -0.101 0.000 0.824 204 S CB 2.129 65.257 63.200 -0.119 0.000 1.126 204 S HN 0.037 nan 8.310 nan 0.000 0.464 205 K N 1.264 121.630 120.400 -0.058 0.000 2.389 205 K HA 0.605 4.925 4.320 -0.001 0.000 0.261 205 K C -1.346 175.245 176.600 -0.015 0.000 1.014 205 K CA -0.816 55.446 56.287 -0.041 0.000 0.920 205 K CB 0.767 33.236 32.500 -0.052 0.000 1.149 205 K HN 0.686 nan 8.250 nan 0.000 0.444 206 L N 4.274 125.501 121.223 0.007 0.000 2.278 206 L HA 0.436 4.775 4.340 -0.001 0.000 0.287 206 L C -0.918 175.983 176.870 0.052 0.000 1.072 206 L CA 0.497 55.356 54.840 0.032 0.000 0.819 206 L CB 1.005 43.097 42.059 0.054 0.000 1.176 206 L HN 0.713 nan 8.230 nan 0.000 0.435 207 T N 6.918 121.504 114.554 0.053 0.000 2.753 207 T HA 0.523 4.873 4.350 -0.001 0.000 0.297 207 T C -0.703 174.077 174.700 0.134 0.000 0.981 207 T CA -0.146 61.995 62.100 0.068 0.000 0.956 207 T CB 0.595 69.484 68.868 0.035 0.000 0.936 207 T HN 0.466 nan 8.240 nan 0.000 0.463 208 L N 5.176 126.538 121.223 0.232 0.000 2.409 208 L HA 0.730 5.070 4.340 -0.001 0.000 0.272 208 L C -1.295 175.843 176.870 0.447 0.000 0.980 208 L CA -0.640 54.407 54.840 0.345 0.000 0.826 208 L CB 1.805 44.120 42.059 0.427 0.000 1.268 208 L HN 0.410 nan 8.230 nan 0.000 0.407 209 V N 6.430 126.561 119.914 0.362 0.000 2.443 209 V HA 0.475 4.594 4.120 -0.001 0.000 0.293 209 V C -0.385 175.850 176.094 0.235 0.000 1.021 209 V CA -0.499 62.005 62.300 0.339 0.000 0.848 209 V CB 1.517 33.530 31.823 0.316 0.000 0.998 209 V HN 0.588 nan 8.190 nan 0.000 0.424 210 L N 4.366 125.722 121.223 0.223 0.000 2.298 210 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 210 L C 0.002 176.983 176.870 0.186 0.000 1.013 210 L CA -0.116 54.846 54.840 0.204 0.000 0.824 210 L CB 1.824 44.099 42.059 0.360 0.000 1.221 210 L HN 0.553 nan 8.230 nan 0.000 0.418 211 T N 2.373 116.972 114.554 0.074 0.000 2.807 211 T HA 0.245 4.594 4.350 -0.001 0.000 0.279 211 T C -0.265 174.387 174.700 -0.080 0.000 0.993 211 T CA -0.636 61.502 62.100 0.064 0.000 0.970 211 T CB 1.921 70.779 68.868 -0.016 0.000 0.950 211 T HN 0.380 nan 8.240 nan 0.000 0.441 212 K N 2.070 122.388 120.400 -0.136 0.000 2.312 212 K HA 0.362 4.682 4.320 -0.001 0.000 0.287 212 K C -0.909 175.538 176.600 -0.255 0.000 1.062 212 K CA -0.495 55.539 56.287 -0.421 0.000 0.934 212 K CB 0.116 32.149 32.500 -0.778 0.000 1.027 212 K HN 0.643 nan 8.250 nan 0.000 0.478 213 C N 5.146 124.293 119.300 -0.256 0.000 2.787 213 C HA 0.449 4.909 4.460 -0.001 0.000 0.265 213 C C 0.991 175.870 174.990 -0.186 0.000 1.190 213 C CA -0.391 58.520 59.018 -0.179 0.000 1.616 213 C CB -0.832 26.816 27.740 -0.154 0.000 1.732 213 C HN 1.211 nan 8.230 nan 0.000 0.433 214 G N 2.597 111.288 108.800 -0.180 0.000 2.629 214 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.313 214 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.313 214 G C 1.336 176.114 174.900 -0.204 0.000 1.217 214 G CA 0.777 45.780 45.100 -0.162 0.000 0.994 214 G HN 0.801 nan 8.290 nan 0.000 0.549 215 S N 0.723 116.325 115.700 -0.164 0.000 2.607 215 S HA 0.239 4.709 4.470 -0.001 0.000 0.224 215 S C 0.908 175.387 174.600 -0.201 0.000 0.969 215 S CA 1.706 59.804 58.200 -0.169 0.000 0.927 215 S CB -0.256 62.873 63.200 -0.118 0.000 0.772 215 S HN 0.546 nan 8.310 nan 0.000 0.533 216 Q N 0.510 120.170 119.800 -0.235 0.000 2.413 216 Q HA 0.490 4.829 4.340 -0.001 0.000 0.276 216 Q C -1.371 174.382 176.000 -0.412 0.000 1.099 216 Q CA -0.864 54.769 55.803 -0.284 0.000 0.814 216 Q CB 1.676 30.294 28.738 -0.199 0.000 1.379 216 Q HN 0.230 nan 8.270 nan 0.000 0.436 217 I N 2.586 122.779 120.570 -0.629 0.000 2.354 217 I HA 0.256 4.426 4.170 -0.001 0.000 0.292 217 I C -0.520 175.267 176.117 -0.549 0.000 0.989 217 I CA -0.727 60.156 61.300 -0.696 0.000 1.188 217 I CB 1.146 38.461 38.000 -1.143 0.000 1.342 217 I HN 0.487 nan 8.210 nan 0.000 0.457 218 L N 6.849 127.864 121.223 -0.346 0.000 2.265 218 L HA 0.705 5.044 4.340 -0.001 0.000 0.288 218 L C -0.017 176.688 176.870 -0.276 0.000 1.058 218 L CA 0.065 54.742 54.840 -0.273 0.000 0.809 218 L CB 0.854 42.806 42.059 -0.178 0.000 1.179 218 L HN 0.713 nan 8.230 nan 0.000 0.429 219 A N 5.110 127.663 122.820 -0.444 0.000 2.355 219 A HA 0.665 4.985 4.320 -0.001 0.000 0.324 219 A C -0.899 176.438 177.584 -0.412 0.000 1.117 219 A CA -0.727 51.023 52.037 -0.479 0.000 0.785 219 A CB 0.921 19.311 19.000 -1.018 0.000 1.254 219 A HN 0.758 nan 8.150 nan 0.000 0.453 220 N N 1.155 119.787 118.700 -0.113 0.000 2.371 220 N HA 0.532 5.272 4.740 -0.001 0.000 0.291 220 N C -2.257 173.338 175.510 0.141 0.000 1.053 220 N CA -0.140 52.914 53.050 0.007 0.000 0.870 220 N CB 2.129 40.639 38.487 0.039 0.000 1.503 220 N HN 0.568 nan 8.380 nan 0.000 0.485 221 V N 2.218 122.259 119.914 0.212 0.000 2.971 221 V HA 0.780 4.900 4.120 -0.001 0.000 0.309 221 V C -1.018 175.198 176.094 0.204 0.000 1.130 221 V CA -0.226 62.194 62.300 0.199 0.000 0.964 221 V CB 2.059 33.983 31.823 0.168 0.000 1.029 221 V HN 0.912 nan 8.190 nan 0.000 0.427 222 S N 5.673 121.461 115.700 0.147 0.000 2.625 222 S HA 0.880 5.350 4.470 -0.001 0.000 0.271 222 S C -1.674 172.998 174.600 0.121 0.000 1.161 222 S CA -0.775 57.521 58.200 0.159 0.000 0.820 222 S CB 1.861 65.135 63.200 0.124 0.000 1.137 222 S HN 1.415 nan 8.310 nan 0.000 0.470 223 L N 0.795 122.084 121.223 0.110 0.000 2.464 223 L HA 0.747 5.087 4.340 -0.001 0.000 0.266 223 L C -1.933 174.961 176.870 0.041 0.000 0.965 223 L CA -0.590 54.274 54.840 0.041 0.000 0.833 223 L CB 1.652 43.651 42.059 -0.099 0.000 1.296 223 L HN 0.899 nan 8.230 nan 0.000 0.405 224 I N 5.332 125.911 120.570 0.015 0.000 2.410 224 I HA 0.456 4.626 4.170 -0.001 0.000 0.286 224 I C -0.812 175.303 176.117 -0.003 0.000 1.009 224 I CA -0.833 60.478 61.300 0.019 0.000 1.111 224 I CB 1.991 39.987 38.000 -0.006 0.000 1.262 224 I HN 0.253 nan 8.210 nan 0.000 0.443 225 V N 6.935 126.874 119.914 0.041 0.000 2.407 225 V HA 0.152 4.271 4.120 -0.001 0.000 0.278 225 V C 0.801 176.844 176.094 -0.085 0.000 1.037 225 V CA -0.362 61.916 62.300 -0.037 0.000 0.900 225 V CB 1.633 33.437 31.823 -0.031 0.000 0.983 225 V HN 0.670 nan 8.190 nan 0.000 0.459 226 V N 1.451 121.198 119.914 -0.278 0.000 3.645 226 V HA 0.825 4.944 4.120 -0.001 0.000 0.275 226 V C 0.474 176.016 176.094 -0.920 0.000 1.356 226 V CA 0.723 62.682 62.300 -0.569 0.000 1.051 226 V CB 0.092 31.744 31.823 -0.285 0.000 0.828 226 V HN 0.974 nan 8.190 nan 0.000 0.441 227 A N -1.156 121.329 122.820 -0.559 0.000 2.564 227 A HA 0.841 5.161 4.320 -0.001 0.000 0.291 227 A C 0.215 177.723 177.584 -0.127 0.000 1.102 227 A CA 0.053 51.898 52.037 -0.319 0.000 0.660 227 A CB 0.607 19.487 19.000 -0.200 0.000 1.283 227 A HN 2.018 nan 8.150 nan 0.000 0.430 228 G N -0.113 108.651 108.800 -0.061 0.000 2.760 228 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.246 228 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.246 228 G C 0.673 175.516 174.900 -0.096 0.000 1.359 228 G CA 0.769 45.824 45.100 -0.076 0.000 0.861 228 G HN 1.620 nan 8.290 nan 0.000 0.541 229 K N -1.073 119.200 120.400 -0.211 0.000 2.127 229 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 229 K C 1.690 178.002 176.600 -0.480 0.000 1.047 229 K CA 2.573 58.625 56.287 -0.391 0.000 0.927 229 K CB -0.245 31.884 32.500 -0.618 0.000 0.716 229 K HN 0.546 nan 8.250 nan 0.000 0.450 230 Y N -0.873 119.342 120.300 -0.142 0.000 2.524 230 Y HA 0.079 4.628 4.550 -0.001 0.000 0.266 230 Y C 1.788 177.621 175.900 -0.112 0.000 1.180 230 Y CA 0.005 57.978 58.100 -0.212 0.000 1.244 230 Y CB -0.199 37.856 38.460 -0.676 0.000 1.125 230 Y HN 0.262 nan 8.280 nan 0.000 0.524 231 H N -0.095 118.937 119.070 -0.063 0.000 2.299 231 H HA 0.010 4.565 4.556 -0.001 0.000 0.302 231 H C -0.053 175.278 175.328 0.006 0.000 1.078 231 H CA 0.911 56.941 56.048 -0.030 0.000 1.323 231 H CB 0.399 30.130 29.762 -0.052 0.000 1.381 231 H HN -0.055 nan 8.280 nan 0.000 0.498 232 I N 2.784 123.283 120.570 -0.119 0.000 2.410 232 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 232 I C -0.522 175.575 176.117 -0.032 0.000 1.009 232 I CA -0.736 60.456 61.300 -0.180 0.000 1.111 232 I CB 1.573 39.433 38.000 -0.234 0.000 1.262 232 I HN 0.148 nan 8.210 nan 0.000 0.443 233 I N 6.044 126.616 120.570 0.003 0.000 2.342 233 I HA 0.289 4.459 4.170 -0.001 0.000 0.291 233 I C 0.313 176.504 176.117 0.122 0.000 1.010 233 I CA -0.218 61.147 61.300 0.110 0.000 1.308 233 I CB 0.785 38.839 38.000 0.090 0.000 1.400 233 I HN 0.486 nan 8.210 nan 0.000 0.488 234 N N 5.635 124.422 118.700 0.145 0.000 2.576 234 N HA 0.236 4.975 4.740 -0.001 0.000 0.269 234 N C -0.076 175.528 175.510 0.157 0.000 1.058 234 N CA -0.265 52.861 53.050 0.127 0.000 0.860 234 N CB 0.540 39.068 38.487 0.068 0.000 1.249 234 N HN 0.441 nan 8.380 nan 0.000 0.525 235 N N 1.511 120.329 118.700 0.197 0.000 2.383 235 N HA 0.082 4.821 4.740 -0.001 0.000 0.192 235 N C 1.002 176.574 175.510 0.103 0.000 1.141 235 N CA 0.274 53.431 53.050 0.179 0.000 0.851 235 N CB 0.764 39.387 38.487 0.227 0.000 0.976 235 N HN 0.442 nan 8.380 nan 0.000 0.465 236 K N -0.264 120.186 120.400 0.084 0.000 2.128 236 K HA -0.002 4.318 4.320 -0.001 0.000 0.202 236 K C 2.028 178.656 176.600 0.046 0.000 1.050 236 K CA 1.374 57.694 56.287 0.054 0.000 0.966 236 K CB 0.068 32.596 32.500 0.046 0.000 0.759 236 K HN 0.264 nan 8.250 nan 0.000 0.454 237 T N -1.250 113.334 114.554 0.049 0.000 3.014 237 T HA 0.017 4.367 4.350 -0.001 0.000 0.263 237 T C 0.500 175.224 174.700 0.040 0.000 1.078 237 T CA 0.495 62.617 62.100 0.037 0.000 1.135 237 T CB -0.095 68.790 68.868 0.029 0.000 0.895 237 T HN -0.006 nan 8.240 nan 0.000 0.480 238 N N 2.041 120.777 118.700 0.060 0.000 2.790 238 N HA 0.316 5.056 4.740 -0.001 0.000 0.256 238 N C -2.416 173.147 175.510 0.088 0.000 1.409 238 N CA -1.453 51.635 53.050 0.063 0.000 0.799 238 N CB 1.979 40.505 38.487 0.066 0.000 1.170 238 N HN 0.163 nan 8.380 nan 0.000 0.507 239 P HA -0.134 nan 4.420 nan 0.000 0.226 239 P C 0.389 177.715 177.300 0.044 0.000 1.153 239 P CA 1.001 64.138 63.100 0.062 0.000 0.777 239 P CB 0.422 32.143 31.700 0.035 0.000 0.794 240 K N -0.500 119.921 120.400 0.036 0.000 2.426 240 K HA 0.176 4.496 4.320 -0.001 0.000 0.193 240 K C 0.871 177.485 176.600 0.023 0.000 1.028 240 K CA -0.000 56.294 56.287 0.011 0.000 1.047 240 K CB 0.048 32.553 32.500 0.008 0.000 0.821 240 K HN 0.224 nan 8.250 nan 0.000 0.513 241 I N 2.318 122.942 120.570 0.090 0.000 2.311 241 I HA 0.006 4.176 4.170 -0.001 0.000 0.297 241 I C 0.725 176.916 176.117 0.124 0.000 1.131 241 I CA 0.405 61.810 61.300 0.175 0.000 1.289 241 I CB 0.333 38.484 38.000 0.251 0.000 1.446 241 I HN 0.025 nan 8.210 nan 0.000 0.524 242 K N 3.379 123.645 120.400 -0.224 0.000 2.477 242 K HA 0.198 4.518 4.320 -0.001 0.000 0.208 242 K C -0.066 175.730 176.600 -1.340 0.000 1.117 242 K CA 0.035 55.751 56.287 -0.951 0.000 1.039 242 K CB 0.919 33.068 32.500 -0.585 0.000 0.937 242 K HN 0.655 nan 8.250 nan 0.000 0.570 243 S N 0.251 115.578 115.700 -0.622 0.000 2.567 243 S HA 0.691 5.161 4.470 -0.001 0.000 0.270 243 S C -1.170 173.343 174.600 -0.146 0.000 1.152 243 S CA -1.064 56.867 58.200 -0.448 0.000 0.835 243 S CB 1.166 64.164 63.200 -0.336 0.000 1.115 243 S HN 0.169 nan 8.310 nan 0.000 0.459 244 F N -1.835 117.982 119.950 -0.222 0.000 2.741 244 F HA 0.877 5.403 4.527 -0.001 0.000 0.313 244 F C -1.184 174.546 175.800 -0.117 0.000 1.153 244 F CA -0.812 56.989 58.000 -0.332 0.000 0.931 244 F CB 1.165 39.569 39.000 -0.993 0.000 1.335 244 F HN 0.623 nan 8.300 nan 0.000 0.460 245 T N 2.387 117.026 114.554 0.141 0.000 2.876 245 T HA 0.710 5.060 4.350 -0.001 0.000 0.289 245 T C -0.898 173.928 174.700 0.210 0.000 1.014 245 T CA -0.455 61.714 62.100 0.114 0.000 0.986 245 T CB 1.740 70.614 68.868 0.009 0.000 1.021 245 T HN 0.623 nan 8.240 nan 0.000 0.458 246 I N 2.803 123.521 120.570 0.247 0.000 2.436 246 I HA 0.430 4.600 4.170 -0.001 0.000 0.289 246 I C -0.229 175.967 176.117 0.131 0.000 1.010 246 I CA -0.817 60.627 61.300 0.240 0.000 1.098 246 I CB 1.683 39.918 38.000 0.392 0.000 1.266 246 I HN 0.321 nan 8.210 nan 0.000 0.434 247 K N 6.572 126.990 120.400 0.030 0.000 2.270 247 K HA 0.684 5.003 4.320 -0.001 0.000 0.255 247 K C -1.480 175.040 176.600 -0.133 0.000 0.936 247 K CA -0.870 55.373 56.287 -0.073 0.000 0.809 247 K CB 2.571 35.019 32.500 -0.086 0.000 1.131 247 K HN 0.265 nan 8.250 nan 0.000 0.427 248 L N 3.972 125.064 121.223 -0.217 0.000 2.342 248 L HA 0.440 4.780 4.340 -0.001 0.000 0.276 248 L C -0.986 175.540 176.870 -0.572 0.000 0.997 248 L CA -0.244 54.334 54.840 -0.437 0.000 0.838 248 L CB 1.188 43.011 42.059 -0.393 0.000 1.224 248 L HN 0.421 nan 8.230 nan 0.000 0.416 249 L N 3.453 124.302 121.223 -0.622 0.000 2.329 249 L HA 0.651 4.991 4.340 -0.001 0.000 0.279 249 L C -0.962 175.560 176.870 -0.581 0.000 1.014 249 L CA -0.474 54.116 54.840 -0.417 0.000 0.814 249 L CB 1.382 43.326 42.059 -0.193 0.000 1.257 249 L HN 0.293 nan 8.230 nan 0.000 0.424 250 F N 0.675 120.706 119.950 0.135 0.000 2.563 250 F HA 0.409 4.935 4.527 -0.001 0.000 0.316 250 F C 0.341 176.278 175.800 0.227 0.000 1.076 250 F CA -0.988 57.140 58.000 0.214 0.000 0.921 250 F CB 1.543 40.732 39.000 0.315 0.000 1.209 250 F HN 0.540 nan 8.300 nan 0.000 0.462 251 N N 1.309 120.255 118.700 0.410 0.000 2.431 251 N HA 0.150 4.890 4.740 -0.001 0.000 0.289 251 N C 0.658 176.386 175.510 0.364 0.000 1.277 251 N CA -0.545 52.677 53.050 0.287 0.000 0.972 251 N CB 0.201 38.807 38.487 0.198 0.000 1.143 251 N HN 0.689 nan 8.380 nan 0.000 0.578 252 K N -1.563 118.988 120.400 0.252 0.000 2.360 252 K HA -0.018 4.301 4.320 -0.001 0.000 0.201 252 K C 0.079 176.894 176.600 0.360 0.000 1.046 252 K CA 1.095 57.552 56.287 0.284 0.000 0.945 252 K CB -0.289 32.310 32.500 0.165 0.000 0.750 252 K HN 0.319 nan 8.250 nan 0.000 0.464 253 N N 0.458 119.348 118.700 0.317 0.000 2.270 253 N HA 0.062 4.801 4.740 -0.001 0.000 0.198 253 N C 0.623 176.349 175.510 0.360 0.000 1.117 253 N CA 0.831 54.065 53.050 0.306 0.000 0.845 253 N CB 1.126 39.764 38.487 0.252 0.000 0.980 253 N HN 0.549 nan 8.380 nan 0.000 0.486 254 G N -0.050 108.986 108.800 0.393 0.000 2.159 254 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 254 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 254 G C 0.019 175.301 174.900 0.637 0.000 0.977 254 G CA 0.176 45.481 45.100 0.342 0.000 0.652 254 G HN 0.189 nan 8.290 nan 0.000 0.531 255 V N 1.400 121.649 119.914 0.557 0.000 2.583 255 V HA 0.513 4.632 4.120 -0.001 0.000 0.287 255 V C 1.012 177.396 176.094 0.485 0.000 1.051 255 V CA -0.536 62.014 62.300 0.416 0.000 1.010 255 V CB 1.568 33.470 31.823 0.132 0.000 0.988 255 V HN 0.449 nan 8.190 nan 0.000 0.478 256 L N 6.326 127.811 121.223 0.436 0.000 2.462 256 L HA 0.265 4.604 4.340 -0.001 0.000 0.272 256 L C -0.110 176.752 176.870 -0.014 0.000 1.166 256 L CA 0.679 55.572 54.840 0.089 0.000 0.880 256 L CB 0.164 42.231 42.059 0.015 0.000 1.142 256 L HN 0.471 nan 8.230 nan 0.000 0.473 257 L N 4.635 125.795 121.223 -0.106 0.000 2.371 257 L HA 0.149 4.489 4.340 -0.001 0.000 0.272 257 L C 1.075 177.899 176.870 -0.077 0.000 1.124 257 L CA -0.260 54.544 54.840 -0.060 0.000 0.816 257 L CB 0.665 42.692 42.059 -0.054 0.000 1.129 257 L HN 0.647 nan 8.230 nan 0.000 0.448 258 D N 0.893 121.269 120.400 -0.040 0.000 2.263 258 D HA -0.171 4.468 4.640 -0.001 0.000 0.208 258 D C 1.429 177.704 176.300 -0.043 0.000 0.971 258 D CA 1.331 55.310 54.000 -0.035 0.000 0.867 258 D CB 0.152 40.942 40.800 -0.016 0.000 0.929 258 D HN 0.703 nan 8.370 nan 0.000 0.492 259 N N -1.190 117.481 118.700 -0.049 0.000 2.383 259 N HA 0.024 4.764 4.740 -0.001 0.000 0.192 259 N C -0.078 175.390 175.510 -0.069 0.000 1.141 259 N CA -0.260 52.761 53.050 -0.047 0.000 0.851 259 N CB 0.485 38.950 38.487 -0.038 0.000 0.976 259 N HN -0.173 nan 8.380 nan 0.000 0.465 260 S N 0.755 116.393 115.700 -0.104 0.000 2.593 260 S HA 0.057 4.526 4.470 -0.001 0.000 0.269 260 S C 0.839 175.387 174.600 -0.088 0.000 1.334 260 S CA -0.621 57.496 58.200 -0.137 0.000 1.015 260 S CB 0.815 63.875 63.200 -0.232 0.000 0.912 260 S HN 0.343 nan 8.310 nan 0.000 0.541 261 N N 0.094 118.754 118.700 -0.067 0.000 2.244 261 N HA -0.013 4.726 4.740 -0.001 0.000 0.183 261 N C 0.191 175.683 175.510 -0.030 0.000 1.016 261 N CA 0.321 53.354 53.050 -0.029 0.000 0.866 261 N CB -0.159 38.334 38.487 0.010 0.000 0.980 261 N HN 0.399 nan 8.380 nan 0.000 0.430 262 L N 0.941 122.127 121.223 -0.061 0.000 2.380 262 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 262 L C 0.646 177.488 176.870 -0.046 0.000 1.138 262 L CA -0.360 54.446 54.840 -0.057 0.000 0.832 262 L CB 0.388 42.363 42.059 -0.140 0.000 1.124 262 L HN 0.017 nan 8.230 nan 0.000 0.454 263 G N 3.457 112.268 108.800 0.019 0.000 2.503 263 G HA2 0.195 4.154 3.960 -0.001 0.000 0.257 263 G HA3 0.195 4.154 3.960 -0.001 0.000 0.257 263 G C 0.368 175.322 174.900 0.089 0.000 1.214 263 G CA -0.469 44.660 45.100 0.049 0.000 0.839 263 G HN 0.851 nan 8.290 nan 0.000 0.559 264 K N 1.250 121.694 120.400 0.074 0.000 2.217 264 K HA 0.006 4.325 4.320 -0.001 0.000 0.202 264 K C 2.717 179.388 176.600 0.118 0.000 1.051 264 K CA 0.903 57.256 56.287 0.111 0.000 0.952 264 K CB 0.066 32.596 32.500 0.051 0.000 0.736 264 K HN 0.477 nan 8.250 nan 0.000 0.453 265 A N 0.526 123.391 122.820 0.075 0.000 1.978 265 A HA -0.168 4.151 4.320 -0.001 0.000 0.220 265 A C 0.926 178.302 177.584 -0.347 0.000 1.170 265 A CA 1.378 53.351 52.037 -0.108 0.000 0.636 265 A CB -0.339 18.617 19.000 -0.074 0.000 0.810 265 A HN 0.357 nan 8.150 nan 0.000 0.448 266 Y N -2.839 117.547 120.300 0.143 0.000 2.715 266 Y HA 0.213 4.763 4.550 -0.001 0.000 0.255 266 Y C -0.067 175.974 175.900 0.235 0.000 1.139 266 Y CA -0.964 57.220 58.100 0.139 0.000 1.151 266 Y CB 0.287 38.789 38.460 0.069 0.000 1.201 266 Y HN 0.524 nan 8.280 nan 0.000 0.556 267 W N 2.922 124.317 121.300 0.158 0.000 2.283 267 W HA 0.503 5.163 4.660 -0.001 0.000 0.317 267 W C -1.256 175.392 176.519 0.215 0.000 1.042 267 W CA -0.167 57.294 57.345 0.192 0.000 1.348 267 W CB 0.892 30.468 29.460 0.193 0.000 1.216 267 W HN 0.139 nan 8.180 nan 0.000 0.404 268 N N 3.574 122.137 118.700 -0.229 0.000 3.261 268 N HA 0.301 5.040 4.740 -0.001 0.000 0.248 268 N C -1.492 173.770 175.510 -0.413 0.000 1.498 268 N CA -0.667 52.257 53.050 -0.210 0.000 0.884 268 N CB 0.702 39.236 38.487 0.078 0.000 1.428 268 N HN 0.100 nan 8.380 nan 0.000 0.517 269 F N 1.447 121.267 119.950 -0.217 0.000 2.563 269 F HA 0.239 4.765 4.527 -0.001 0.000 0.363 269 F C 1.724 177.397 175.800 -0.211 0.000 1.123 269 F CA 0.135 57.950 58.000 -0.310 0.000 1.307 269 F CB 0.403 39.240 39.000 -0.271 0.000 1.115 269 F HN 0.250 nan 8.300 nan 0.000 0.592 270 R N 1.513 121.859 120.500 -0.255 0.000 2.543 270 R HA 0.358 4.698 4.340 -0.001 0.000 0.277 270 R C -0.692 175.529 176.300 -0.132 0.000 1.074 270 R CA -0.049 55.801 56.100 -0.417 0.000 1.076 270 R CB 0.713 30.296 30.300 -1.194 0.000 0.993 270 R HN 0.639 nan 8.270 nan 0.000 0.459 271 S N 2.925 118.635 115.700 0.016 0.000 2.775 271 S HA 0.473 4.943 4.470 -0.001 0.000 0.277 271 S C 0.084 174.744 174.600 0.100 0.000 1.156 271 S CA 0.282 58.505 58.200 0.039 0.000 1.081 271 S CB 0.715 63.957 63.200 0.071 0.000 1.054 271 S HN 1.155 nan 8.310 nan 0.000 0.482 272 G N 5.135 113.967 108.800 0.054 0.000 2.583 272 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.292 272 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.292 272 G C 0.334 175.384 174.900 0.250 0.000 1.203 272 G CA 0.451 45.615 45.100 0.106 0.000 0.987 272 G HN 0.670 nan 8.290 nan 0.000 0.554 273 N N 1.179 120.048 118.700 0.280 0.000 2.313 273 N HA 0.388 5.127 4.740 -0.001 0.000 0.207 273 N C 0.621 176.352 175.510 0.369 0.000 1.141 273 N CA 1.048 54.331 53.050 0.387 0.000 0.830 273 N CB 0.706 39.309 38.487 0.193 0.000 1.008 273 N HN 0.582 nan 8.380 nan 0.000 0.481 274 S N -0.829 115.121 115.700 0.416 0.000 3.255 274 S HA 0.489 4.959 4.470 -0.001 0.000 0.305 274 S C -1.067 173.824 174.600 0.485 0.000 1.067 274 S CA -0.573 57.835 58.200 0.348 0.000 0.966 274 S CB 0.609 63.938 63.200 0.215 0.000 1.366 274 S HN 0.025 nan 8.310 nan 0.000 0.717 275 N N 0.523 119.420 118.700 0.329 0.000 2.328 275 N HA 0.455 5.195 4.740 -0.001 0.000 0.299 275 N C -0.678 174.929 175.510 0.162 0.000 1.179 275 N CA -0.398 52.819 53.050 0.278 0.000 0.793 275 N CB 1.450 40.076 38.487 0.232 0.000 1.366 275 N HN 0.585 nan 8.380 nan 0.000 0.493 276 V N -0.493 119.501 119.914 0.133 0.000 3.178 276 V HA 0.081 4.201 4.120 -0.001 0.000 0.306 276 V C 1.418 177.562 176.094 0.082 0.000 1.107 276 V CA 0.064 62.420 62.300 0.094 0.000 1.195 276 V CB 0.351 32.233 31.823 0.097 0.000 0.993 276 V HN 0.846 nan 8.190 nan 0.000 0.493 277 S N 0.610 116.345 115.700 0.058 0.000 2.562 277 S HA 0.072 4.541 4.470 -0.001 0.000 0.221 277 S C 0.747 175.367 174.600 0.033 0.000 0.975 277 S CA 0.391 58.616 58.200 0.041 0.000 0.918 277 S CB -0.530 62.689 63.200 0.032 0.000 0.772 277 S HN 0.964 nan 8.310 nan 0.000 0.531 278 T N 2.729 117.312 114.554 0.049 0.000 2.823 278 T HA 0.721 5.071 4.350 -0.001 0.000 0.279 278 T C -0.003 174.741 174.700 0.073 0.000 0.998 278 T CA -0.394 61.734 62.100 0.047 0.000 0.994 278 T CB 1.532 70.428 68.868 0.046 0.000 0.960 278 T HN 0.444 nan 8.240 nan 0.000 0.448 279 A N 3.071 125.914 122.820 0.039 0.000 2.540 279 A HA 0.407 4.727 4.320 -0.001 0.000 0.239 279 A C 0.083 177.709 177.584 0.071 0.000 1.061 279 A CA -0.349 51.700 52.037 0.021 0.000 0.758 279 A CB -0.538 18.433 19.000 -0.048 0.000 0.991 279 A HN 0.867 nan 8.150 nan 0.000 0.502 280 Y N 0.162 120.532 120.300 0.117 0.000 2.379 280 Y HA 0.463 5.013 4.550 -0.001 0.000 0.337 280 Y C 0.638 176.633 175.900 0.157 0.000 1.238 280 Y CA -0.411 57.798 58.100 0.183 0.000 1.405 280 Y CB 0.698 39.363 38.460 0.341 0.000 1.310 280 Y HN 0.619 nan 8.280 nan 0.000 0.569 281 E N 0.789 121.181 120.200 0.319 0.000 2.465 281 E HA 0.168 4.518 4.350 -0.001 0.000 0.209 281 E C -0.531 176.264 176.600 0.325 0.000 0.951 281 E CA 0.270 56.795 56.400 0.208 0.000 0.997 281 E CB 0.510 30.287 29.700 0.128 0.000 1.025 281 E HN 0.564 nan 8.360 nan 0.000 0.500 282 K N -0.050 120.633 120.400 0.472 0.000 2.501 282 K HA 0.638 4.957 4.320 -0.001 0.000 0.252 282 K C -0.766 176.153 176.600 0.531 0.000 0.934 282 K CA -0.548 55.995 56.287 0.427 0.000 0.797 282 K CB 2.447 35.097 32.500 0.250 0.000 1.270 282 K HN -0.135 nan 8.250 nan 0.000 0.431 283 A N 3.197 126.315 122.820 0.497 0.000 2.816 283 A HA 0.250 4.570 4.320 -0.001 0.000 0.208 283 A C 0.769 178.521 177.584 0.280 0.000 0.896 283 A CA -0.308 51.996 52.037 0.444 0.000 1.183 283 A CB -0.431 18.489 19.000 -0.133 0.000 1.249 283 A HN 0.705 nan 8.150 nan 0.000 0.484 284 I N -0.101 120.664 120.570 0.324 0.000 2.361 284 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 284 I C 2.473 178.388 176.117 -0.336 0.000 1.133 284 I CA 1.689 62.999 61.300 0.016 0.000 1.413 284 I CB -0.018 38.080 38.000 0.164 0.000 1.073 284 I HN 0.484 nan 8.210 nan 0.000 0.424 285 G N 0.105 108.291 108.800 -1.024 0.000 2.625 285 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.214 285 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.214 285 G C 1.130 175.446 174.900 -0.973 0.000 1.132 285 G CA 0.217 44.425 45.100 -1.487 0.000 0.782 285 G HN 0.314 nan 8.290 nan 0.000 0.538 286 F N -0.049 119.559 119.950 -0.570 0.000 2.695 286 F HA 0.458 4.984 4.527 -0.001 0.000 0.303 286 F C 1.184 176.851 175.800 -0.222 0.000 1.091 286 F CA -0.365 57.442 58.000 -0.322 0.000 1.300 286 F CB 0.228 39.079 39.000 -0.250 0.000 1.071 286 F HN -0.062 nan 8.300 nan 0.000 0.578 287 M N 1.246 120.696 119.600 -0.250 0.000 2.255 287 M HA 0.276 4.756 4.480 -0.001 0.000 0.336 287 M C -2.406 173.834 176.300 -0.100 0.000 1.135 287 M CA -2.448 52.609 55.300 -0.404 0.000 1.145 287 M CB 0.117 31.997 32.600 -1.200 0.000 1.473 287 M HN -0.257 nan 8.290 nan 0.000 0.462 288 P HA 0.055 nan 4.420 nan 0.000 0.271 288 P C -0.245 177.230 177.300 0.293 0.000 1.220 288 P CA -0.259 62.925 63.100 0.141 0.000 0.768 288 P CB 0.241 31.875 31.700 -0.110 0.000 0.848 289 N N 3.227 122.069 118.700 0.238 0.000 2.411 289 N HA -0.036 4.703 4.740 -0.001 0.000 0.261 289 N C 0.904 176.478 175.510 0.107 0.000 1.248 289 N CA 0.325 53.421 53.050 0.076 0.000 0.885 289 N CB 0.421 38.828 38.487 -0.134 0.000 1.062 289 N HN 0.370 nan 8.380 nan 0.000 0.471 290 L N 3.812 125.134 121.223 0.165 0.000 2.291 290 L HA -0.097 4.243 4.340 -0.001 0.000 0.214 290 L C 2.108 179.009 176.870 0.052 0.000 1.120 290 L CA 0.446 55.371 54.840 0.142 0.000 0.799 290 L CB 0.057 42.192 42.059 0.127 0.000 0.925 290 L HN 0.427 nan 8.230 nan 0.000 0.446 291 V N -0.384 119.522 119.914 -0.013 0.000 2.407 291 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 291 V C 2.655 178.686 176.094 -0.105 0.000 1.041 291 V CA 1.531 63.807 62.300 -0.039 0.000 1.040 291 V CB -0.519 31.275 31.823 -0.049 0.000 0.671 291 V HN 0.432 nan 8.190 nan 0.000 0.455 292 A N -0.821 121.837 122.820 -0.271 0.000 1.933 292 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 292 A C 0.856 178.219 177.584 -0.369 0.000 1.175 292 A CA 1.426 53.152 52.037 -0.519 0.000 0.628 292 A CB -0.332 17.992 19.000 -1.126 0.000 0.814 292 A HN 0.608 nan 8.150 nan 0.000 0.444 293 Y N -0.938 119.417 120.300 0.091 0.000 2.628 293 Y HA 0.420 4.970 4.550 -0.001 0.000 0.354 293 Y C -2.957 173.007 175.900 0.106 0.000 1.061 293 Y CA -3.939 54.234 58.100 0.122 0.000 1.251 293 Y CB 0.158 38.717 38.460 0.164 0.000 1.098 293 Y HN 0.052 nan 8.280 nan 0.000 0.626 294 P HA 0.101 nan 4.420 nan 0.000 0.272 294 P C -0.019 177.348 177.300 0.112 0.000 1.223 294 P CA -0.432 62.747 63.100 0.132 0.000 0.784 294 P CB 0.981 32.744 31.700 0.105 0.000 0.923 295 K N 2.588 123.028 120.400 0.067 0.000 2.336 295 K HA 0.209 4.529 4.320 -0.001 0.000 0.262 295 K C -2.156 174.462 176.600 0.029 0.000 0.992 295 K CA -1.592 54.717 56.287 0.038 0.000 0.927 295 K CB -1.134 31.368 32.500 0.003 0.000 0.956 295 K HN 0.330 nan 8.250 nan 0.000 0.495 296 P HA 0.014 nan 4.420 nan 0.000 0.266 296 P C -0.315 176.986 177.300 0.002 0.000 1.195 296 P CA 0.265 63.367 63.100 0.003 0.000 0.768 296 P CB 0.683 32.377 31.700 -0.010 0.000 0.838 297 S N 0.958 116.658 115.700 -0.001 0.000 2.757 297 S HA 0.308 4.777 4.470 -0.001 0.000 0.285 297 S C 0.262 174.857 174.600 -0.009 0.000 1.196 297 S CA -0.661 57.538 58.200 -0.001 0.000 0.856 297 S CB 0.530 63.735 63.200 0.008 0.000 1.212 297 S HN 0.429 nan 8.310 nan 0.000 0.516 298 N N 0.398 119.093 118.700 -0.008 0.000 2.322 298 N HA 0.168 4.908 4.740 -0.001 0.000 0.194 298 N C -0.123 175.376 175.510 -0.017 0.000 1.126 298 N CA -0.148 52.893 53.050 -0.015 0.000 0.845 298 N CB -0.124 38.356 38.487 -0.012 0.000 0.976 298 N HN 0.400 nan 8.380 nan 0.000 0.475 299 S N 0.672 116.366 115.700 -0.009 0.000 2.624 299 S HA 0.084 4.554 4.470 -0.001 0.000 0.263 299 S C 0.206 174.775 174.600 -0.051 0.000 1.287 299 S CA -0.642 57.553 58.200 -0.008 0.000 0.990 299 S CB 1.274 64.490 63.200 0.027 0.000 0.950 299 S HN 0.350 nan 8.310 nan 0.000 0.561 300 K N 1.300 121.639 120.400 -0.102 0.000 2.436 300 K HA 0.013 4.332 4.320 -0.001 0.000 0.275 300 K C -0.234 176.182 176.600 -0.306 0.000 0.999 300 K CA 0.036 56.165 56.287 -0.264 0.000 0.980 300 K CB 0.359 32.581 32.500 -0.462 0.000 0.919 300 K HN 0.212 nan 8.250 nan 0.000 0.484 301 K N 4.737 124.976 120.400 -0.268 0.000 2.264 301 K HA 0.120 4.439 4.320 -0.001 0.000 0.277 301 K C -1.331 175.144 176.600 -0.208 0.000 1.067 301 K CA -0.348 55.852 56.287 -0.144 0.000 0.900 301 K CB 0.250 32.703 32.500 -0.079 0.000 1.124 301 K HN 0.436 nan 8.250 nan 0.000 0.469 302 Y N 0.731 121.057 120.300 0.044 0.000 2.301 302 Y HA 0.180 4.730 4.550 -0.001 0.000 0.328 302 Y C 1.426 177.364 175.900 0.063 0.000 1.242 302 Y CA 0.071 58.203 58.100 0.053 0.000 1.323 302 Y CB 1.313 39.811 38.460 0.062 0.000 1.266 302 Y HN 0.669 nan 8.280 nan 0.000 0.527 303 A N 2.424 125.386 122.820 0.236 0.000 2.206 303 A HA -0.058 4.261 4.320 -0.001 0.000 0.211 303 A C 2.004 179.691 177.584 0.170 0.000 1.158 303 A CA 0.562 52.691 52.037 0.154 0.000 0.761 303 A CB -0.683 18.399 19.000 0.137 0.000 0.801 303 A HN 0.875 nan 8.150 nan 0.000 0.473 304 R N 0.486 121.124 120.500 0.231 0.000 2.285 304 R HA -0.109 4.230 4.340 -0.001 0.000 0.213 304 R C 0.391 176.899 176.300 0.346 0.000 1.068 304 R CA 1.388 57.642 56.100 0.258 0.000 1.004 304 R CB -0.525 29.916 30.300 0.235 0.000 0.873 304 R HN 0.427 nan 8.270 nan 0.000 0.467 305 D N 0.735 121.308 120.400 0.289 0.000 2.336 305 D HA 0.054 4.693 4.640 -0.001 0.000 0.229 305 D C 0.350 176.583 176.300 -0.112 0.000 1.061 305 D CA 0.035 54.138 54.000 0.172 0.000 0.875 305 D CB -0.041 40.873 40.800 0.190 0.000 0.904 305 D HN 0.337 nan 8.370 nan 0.000 0.525 306 I N 0.083 120.599 120.570 -0.090 0.000 2.530 306 I HA 0.353 4.522 4.170 -0.001 0.000 0.297 306 I C -0.736 175.271 176.117 -0.182 0.000 1.011 306 I CA -1.247 59.874 61.300 -0.297 0.000 1.107 306 I CB 2.630 40.446 38.000 -0.306 0.000 1.285 306 I HN -0.299 nan 8.210 nan 0.000 0.436 307 V N 5.814 125.535 119.914 -0.322 0.000 2.588 307 V HA 0.397 4.516 4.120 -0.001 0.000 0.304 307 V C -1.094 174.854 176.094 -0.244 0.000 1.042 307 V CA -0.727 61.511 62.300 -0.104 0.000 0.877 307 V CB 1.738 33.573 31.823 0.020 0.000 0.996 307 V HN 0.430 nan 8.190 nan 0.000 0.425 308 Y N 1.988 122.253 120.300 -0.059 0.000 2.387 308 Y HA 0.792 5.342 4.550 -0.001 0.000 0.336 308 Y C 0.758 176.529 175.900 -0.215 0.000 1.067 308 Y CA -0.102 57.905 58.100 -0.156 0.000 1.114 308 Y CB 2.375 40.765 38.460 -0.117 0.000 1.208 308 Y HN 0.777 nan 8.280 nan 0.000 0.458 309 G N 0.497 109.080 108.800 -0.362 0.000 2.694 309 G HA2 0.575 4.535 3.960 -0.001 0.000 0.290 309 G HA3 0.575 4.535 3.960 -0.001 0.000 0.290 309 G C -1.566 172.995 174.900 -0.564 0.000 1.386 309 G CA -0.863 43.712 45.100 -0.874 0.000 0.872 309 G HN 0.371 nan 8.290 nan 0.000 0.475 310 T N 0.688 114.988 114.554 -0.422 0.000 2.792 310 T HA 0.572 4.921 4.350 -0.001 0.000 0.280 310 T C -0.224 174.324 174.700 -0.252 0.000 0.990 310 T CA -0.139 61.792 62.100 -0.283 0.000 0.960 310 T CB 1.153 69.917 68.868 -0.172 0.000 0.939 310 T HN 0.699 nan 8.240 nan 0.000 0.439 311 I N -0.371 120.018 120.570 -0.302 0.000 3.133 311 I HA 0.786 4.955 4.170 -0.001 0.000 0.311 311 I C -1.475 174.354 176.117 -0.479 0.000 1.072 311 I CA -1.797 59.414 61.300 -0.148 0.000 1.015 311 I CB 0.838 38.861 38.000 0.038 0.000 1.233 311 I HN 0.464 nan 8.210 nan 0.000 0.473 312 Y N 1.665 121.944 120.300 -0.035 0.000 2.391 312 Y HA 0.647 5.196 4.550 -0.001 0.000 0.341 312 Y C -0.602 175.187 175.900 -0.185 0.000 0.965 312 Y CA -0.823 57.225 58.100 -0.087 0.000 1.067 312 Y CB 1.808 40.242 38.460 -0.043 0.000 1.199 312 Y HN 0.405 nan 8.280 nan 0.000 0.450 313 L N 3.078 124.159 121.223 -0.238 0.000 2.410 313 L HA 0.338 4.677 4.340 -0.001 0.000 0.273 313 L C 1.209 177.944 176.870 -0.226 0.000 1.144 313 L CA 0.280 54.885 54.840 -0.391 0.000 0.863 313 L CB 0.261 41.904 42.059 -0.694 0.000 1.140 313 L HN 1.071 nan 8.230 nan 0.000 0.463 314 G N 2.255 110.944 108.800 -0.184 0.000 2.166 314 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 314 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 314 G C 0.961 175.827 174.900 -0.057 0.000 0.986 314 G CA 0.486 45.518 45.100 -0.113 0.000 0.683 314 G HN 1.431 nan 8.290 nan 0.000 0.527 315 G N -1.597 107.190 108.800 -0.022 0.000 2.168 315 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.263 315 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.263 315 G C 0.337 175.233 174.900 -0.006 0.000 0.977 315 G CA 1.317 46.422 45.100 0.007 0.000 0.659 315 G HN 1.133 nan 8.290 nan 0.000 0.533 316 K N 0.824 121.225 120.400 0.003 0.000 2.258 316 K HA 0.456 4.775 4.320 -0.001 0.000 0.284 316 K C -0.798 175.821 176.600 0.030 0.000 1.051 316 K CA -1.908 54.378 56.287 -0.002 0.000 0.923 316 K CB 1.448 33.943 32.500 -0.009 0.000 1.046 316 K HN 0.057 nan 8.250 nan 0.000 0.474 317 P HA -0.158 nan 4.420 nan 0.000 0.222 317 P C -0.114 177.233 177.300 0.078 0.000 1.147 317 P CA 1.125 64.125 63.100 -0.168 0.000 0.790 317 P CB 0.240 31.838 31.700 -0.170 0.000 0.780 318 D N -1.033 119.436 120.400 0.115 0.000 2.358 318 D HA -0.025 4.614 4.640 -0.001 0.000 0.224 318 D C 0.405 176.853 176.300 0.246 0.000 1.123 318 D CA 0.025 54.125 54.000 0.167 0.000 0.833 318 D CB -0.519 40.346 40.800 0.109 0.000 0.946 318 D HN 0.217 nan 8.370 nan 0.000 0.505 319 Q N 1.319 121.288 119.800 0.282 0.000 2.831 319 Q HA 0.251 4.590 4.340 -0.001 0.000 0.366 319 Q C -2.525 173.543 176.000 0.113 0.000 0.899 319 Q CA -1.633 54.293 55.803 0.205 0.000 0.987 319 Q CB 1.852 30.504 28.738 -0.144 0.000 1.382 319 Q HN 0.254 nan 8.270 nan 0.000 0.403 320 P HA 0.243 nan 4.420 nan 0.000 0.274 320 P C -0.858 176.409 177.300 -0.055 0.000 1.231 320 P CA 0.057 62.963 63.100 -0.323 0.000 0.790 320 P CB 1.450 33.033 31.700 -0.195 0.000 0.951 321 A N 2.348 125.072 122.820 -0.160 0.000 2.515 321 A HA 0.551 4.871 4.320 -0.001 0.000 0.298 321 A C -0.986 176.606 177.584 0.012 0.000 1.059 321 A CA -0.695 51.409 52.037 0.110 0.000 0.698 321 A CB 1.429 20.559 19.000 0.216 0.000 1.289 321 A HN 0.282 nan 8.150 nan 0.000 0.404 322 V N 2.438 122.403 119.914 0.086 0.000 2.439 322 V HA 0.368 4.487 4.120 -0.001 0.000 0.282 322 V C -0.020 176.010 176.094 -0.107 0.000 1.039 322 V CA -0.225 62.056 62.300 -0.032 0.000 0.913 322 V CB 1.313 33.140 31.823 0.006 0.000 0.983 322 V HN 0.724 nan 8.190 nan 0.000 0.460 323 I N 5.637 126.044 120.570 -0.270 0.000 2.330 323 I HA 0.445 4.614 4.170 -0.001 0.000 0.289 323 I C -0.011 175.855 176.117 -0.419 0.000 1.001 323 I CA -0.448 60.548 61.300 -0.507 0.000 1.193 323 I CB 0.606 38.267 38.000 -0.564 0.000 1.345 323 I HN 0.616 nan 8.210 nan 0.000 0.461 324 K N 6.223 126.354 120.400 -0.449 0.000 2.265 324 K HA 0.442 4.762 4.320 -0.001 0.000 0.267 324 K C -1.123 175.140 176.600 -0.561 0.000 0.994 324 K CA -0.364 55.585 56.287 -0.563 0.000 0.860 324 K CB 1.246 33.404 32.500 -0.570 0.000 1.099 324 K HN 0.566 nan 8.250 nan 0.000 0.448 325 T N 2.840 117.006 114.554 -0.646 0.000 2.797 325 T HA 0.321 4.670 4.350 -0.001 0.000 0.279 325 T C -0.855 173.241 174.700 -1.007 0.000 0.991 325 T CA -0.439 61.188 62.100 -0.790 0.000 0.979 325 T CB 1.614 69.969 68.868 -0.855 0.000 0.943 325 T HN 0.499 nan 8.240 nan 0.000 0.444 326 T N 3.282 117.224 114.554 -1.020 0.000 2.861 326 T HA 0.631 4.980 4.350 -0.001 0.000 0.287 326 T C -1.006 173.087 174.700 -1.012 0.000 1.003 326 T CA -0.524 61.027 62.100 -0.915 0.000 0.977 326 T CB 0.610 69.162 68.868 -0.526 0.000 0.996 326 T HN 0.308 nan 8.240 nan 0.000 0.448 327 F N 1.883 121.591 119.950 -0.402 0.000 2.436 327 F HA 0.426 4.953 4.527 -0.001 0.000 0.340 327 F C 1.224 176.930 175.800 -0.158 0.000 1.113 327 F CA -1.314 56.460 58.000 -0.376 0.000 1.022 327 F CB 0.493 39.058 39.000 -0.724 0.000 1.128 327 F HN 0.706 nan 8.300 nan 0.000 0.466 328 N N 1.451 120.215 118.700 0.106 0.000 2.735 328 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 328 N C 0.327 175.868 175.510 0.050 0.000 1.083 328 N CA 0.176 53.305 53.050 0.132 0.000 0.703 328 N CB -0.409 38.212 38.487 0.224 0.000 1.005 328 N HN 0.591 nan 8.380 nan 0.000 0.550 329 Q N -0.254 119.533 119.800 -0.022 0.000 2.247 329 Q HA 0.126 4.466 4.340 -0.001 0.000 0.211 329 Q C 0.023 175.996 176.000 -0.045 0.000 0.861 329 Q CA 0.510 56.289 55.803 -0.039 0.000 0.949 329 Q CB 0.651 29.340 28.738 -0.081 0.000 1.115 329 Q HN 0.409 nan 8.270 nan 0.000 0.507 330 E N 1.482 121.659 120.200 -0.039 0.000 2.283 330 E HA 0.260 4.609 4.350 -0.001 0.000 0.267 330 E C 0.335 176.921 176.600 -0.023 0.000 1.045 330 E CA -0.086 56.290 56.400 -0.040 0.000 0.884 330 E CB 1.269 30.939 29.700 -0.050 0.000 1.106 330 E HN 0.090 nan 8.360 nan 0.000 0.408 331 T N -3.446 111.093 114.554 -0.026 0.000 2.923 331 T HA 0.571 4.920 4.350 -0.001 0.000 0.281 331 T C 0.875 175.565 174.700 -0.018 0.000 0.995 331 T CA -0.263 61.825 62.100 -0.019 0.000 0.985 331 T CB 1.365 70.222 68.868 -0.019 0.000 1.114 331 T HN 0.612 nan 8.240 nan 0.000 0.548 332 G N -0.265 108.526 108.800 -0.014 0.000 2.160 332 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.244 332 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.244 332 G C 0.318 175.216 174.900 -0.003 0.000 1.022 332 G CA 0.204 45.298 45.100 -0.010 0.000 0.741 332 G HN 2.017 nan 8.290 nan 0.000 0.508 333 C N -3.999 115.301 119.300 0.001 0.000 3.259 333 C HA 0.819 5.278 4.460 -0.001 0.000 0.344 333 C C 0.821 175.807 174.990 -0.006 0.000 1.401 333 C CA -0.281 58.752 59.018 0.025 0.000 1.219 333 C CB 1.594 29.361 27.740 0.045 0.000 1.521 333 C HN 0.072 nan 8.230 nan 0.000 0.455 334 E N -0.336 119.858 120.200 -0.009 0.000 2.216 334 E HA 0.229 4.579 4.350 -0.001 0.000 0.192 334 E C -0.544 175.780 176.600 -0.461 0.000 0.973 334 E CA 1.284 57.535 56.400 -0.249 0.000 0.851 334 E CB 0.132 29.655 29.700 -0.295 0.000 0.804 334 E HN 0.754 nan 8.360 nan 0.000 0.477 335 Y N -0.799 119.625 120.300 0.206 0.000 2.588 335 Y HA 0.413 4.962 4.550 -0.001 0.000 0.343 335 Y C -0.078 176.012 175.900 0.316 0.000 1.065 335 Y CA -1.062 57.181 58.100 0.238 0.000 1.038 335 Y CB 2.089 40.697 38.460 0.246 0.000 1.297 335 Y HN -0.217 nan 8.280 nan 0.000 0.467 336 S N 0.848 116.804 115.700 0.426 0.000 2.550 336 S HA 0.826 5.295 4.470 -0.001 0.000 0.270 336 S C -1.659 173.050 174.600 0.182 0.000 1.145 336 S CA -0.796 57.570 58.200 0.276 0.000 0.852 336 S CB 1.573 64.810 63.200 0.060 0.000 1.119 336 S HN 0.546 nan 8.310 nan 0.000 0.465 337 I N 1.671 122.285 120.570 0.074 0.000 2.447 337 I HA 0.436 4.605 4.170 -0.001 0.000 0.287 337 I C -0.734 175.112 176.117 -0.451 0.000 1.023 337 I CA -0.339 60.847 61.300 -0.190 0.000 1.083 337 I CB 2.397 40.362 38.000 -0.058 0.000 1.245 337 I HN 0.678 nan 8.210 nan 0.000 0.434 338 T N 5.994 120.176 114.554 -0.620 0.000 2.807 338 T HA 0.570 4.920 4.350 -0.001 0.000 0.279 338 T C -0.733 173.537 174.700 -0.717 0.000 0.993 338 T CA -0.337 61.444 62.100 -0.531 0.000 0.970 338 T CB 0.789 69.446 68.868 -0.353 0.000 0.950 338 T HN 0.083 nan 8.240 nan 0.000 0.441 339 F N 2.838 122.684 119.950 -0.173 0.000 2.426 339 F HA 0.477 5.004 4.527 -0.001 0.000 0.348 339 F C 0.515 176.143 175.800 -0.287 0.000 1.124 339 F CA -1.193 56.645 58.000 -0.270 0.000 1.008 339 F CB 1.118 40.051 39.000 -0.111 0.000 1.139 339 F HN 0.415 nan 8.300 nan 0.000 0.452 340 N N 2.909 121.435 118.700 -0.291 0.000 2.417 340 N HA 0.513 5.252 4.740 -0.001 0.000 0.274 340 N C -1.653 173.580 175.510 -0.461 0.000 0.987 340 N CA -0.309 52.567 53.050 -0.291 0.000 0.912 340 N CB 0.699 39.031 38.487 -0.258 0.000 1.177 340 N HN 0.280 nan 8.380 nan 0.000 0.490 341 F N 2.011 121.668 119.950 -0.488 0.000 2.436 341 F HA 0.520 5.046 4.527 -0.001 0.000 0.340 341 F C 0.548 176.158 175.800 -0.316 0.000 1.113 341 F CA -0.301 57.444 58.000 -0.424 0.000 1.022 341 F CB 1.623 40.113 39.000 -0.850 0.000 1.128 341 F HN 0.492 nan 8.300 nan 0.000 0.466 342 S N 2.125 117.909 115.700 0.139 0.000 2.607 342 S HA 0.838 5.307 4.470 -0.001 0.000 0.273 342 S C -1.672 173.135 174.600 0.344 0.000 1.148 342 S CA -0.968 57.237 58.200 0.008 0.000 0.833 342 S CB 1.862 64.957 63.200 -0.175 0.000 1.130 342 S HN 0.729 nan 8.310 nan 0.000 0.470 343 W N -0.360 121.010 121.300 0.118 0.000 3.137 343 W HA 0.719 5.378 4.660 -0.001 0.000 0.324 343 W C 0.182 176.721 176.519 0.034 0.000 1.253 343 W CA -0.345 57.074 57.345 0.122 0.000 1.183 343 W CB 0.863 30.506 29.460 0.305 0.000 1.424 343 W HN 0.760 nan 8.180 nan 0.000 0.566 344 S N -0.737 115.046 115.700 0.137 0.000 2.524 344 S HA 0.256 4.725 4.470 -0.001 0.000 0.222 344 S C 0.369 174.955 174.600 -0.023 0.000 1.040 344 S CA -0.342 57.855 58.200 -0.004 0.000 0.915 344 S CB -0.082 63.104 63.200 -0.024 0.000 0.831 344 S HN 0.427 nan 8.310 nan 0.000 0.492 345 K N 2.033 122.380 120.400 -0.088 0.000 2.276 345 K HA 0.248 4.567 4.320 -0.001 0.000 0.259 345 K C -0.620 175.770 176.600 -0.349 0.000 1.001 345 K CA 0.239 56.328 56.287 -0.330 0.000 0.927 345 K CB 0.225 32.311 32.500 -0.690 0.000 0.969 345 K HN 0.045 nan 8.250 nan 0.000 0.490 346 T N 3.079 117.479 114.554 -0.257 0.000 2.997 346 T HA 0.165 4.515 4.350 -0.001 0.000 0.311 346 T C -0.653 173.992 174.700 -0.092 0.000 1.079 346 T CA -0.294 61.749 62.100 -0.094 0.000 0.982 346 T CB -0.429 68.423 68.868 -0.027 0.000 1.032 346 T HN 0.206 nan 8.240 nan 0.000 0.581 347 Y N 1.955 122.346 120.300 0.152 0.000 2.304 347 Y HA 0.330 4.880 4.550 -0.001 0.000 0.327 347 Y C 0.986 176.917 175.900 0.051 0.000 1.209 347 Y CA -1.287 56.848 58.100 0.059 0.000 1.299 347 Y CB 0.640 39.079 38.460 -0.035 0.000 1.249 347 Y HN 0.479 nan 8.280 nan 0.000 0.519 348 E N 3.118 123.446 120.200 0.213 0.000 2.267 348 E HA 0.224 4.574 4.350 -0.001 0.000 0.248 348 E C -1.048 175.589 176.600 0.062 0.000 0.899 348 E CA -0.496 55.971 56.400 0.112 0.000 0.764 348 E CB 0.061 29.808 29.700 0.079 0.000 1.227 348 E HN 0.683 nan 8.360 nan 0.000 0.421 349 N N 1.900 120.624 118.700 0.040 0.000 2.708 349 N HA -0.141 4.599 4.740 -0.001 0.000 0.255 349 N C -1.225 174.248 175.510 -0.062 0.000 1.046 349 N CA 0.680 53.719 53.050 -0.018 0.000 0.715 349 N CB -1.035 37.438 38.487 -0.023 0.000 0.895 349 N HN 0.183 nan 8.380 nan 0.000 0.545 350 V N 0.379 120.241 119.914 -0.086 0.000 2.398 350 V HA 0.198 4.318 4.120 -0.001 0.000 0.286 350 V C 0.822 176.788 176.094 -0.212 0.000 1.026 350 V CA -0.774 61.411 62.300 -0.192 0.000 0.868 350 V CB 2.027 33.633 31.823 -0.361 0.000 0.982 350 V HN 0.249 nan 8.190 nan 0.000 0.443 351 E N 3.529 123.601 120.200 -0.213 0.000 2.324 351 E HA 0.119 4.468 4.350 -0.001 0.000 0.271 351 E C -0.877 175.634 176.600 -0.148 0.000 1.028 351 E CA -0.405 55.888 56.400 -0.179 0.000 0.890 351 E CB 0.534 30.143 29.700 -0.151 0.000 1.004 351 E HN 0.565 nan 8.360 nan 0.000 0.431 352 F N 5.194 125.051 119.950 -0.155 0.000 2.567 352 F HA 0.120 4.646 4.527 -0.001 0.000 0.352 352 F C -0.464 175.281 175.800 -0.091 0.000 1.229 352 F CA -0.252 57.655 58.000 -0.155 0.000 1.228 352 F CB 0.090 39.014 39.000 -0.126 0.000 1.568 352 F HN 0.399 nan 8.300 nan 0.000 0.634 353 E N 1.655 121.760 120.200 -0.159 0.000 2.308 353 E HA 0.500 4.849 4.350 -0.001 0.000 0.275 353 E C -0.786 175.712 176.600 -0.169 0.000 0.890 353 E CA -0.974 55.383 56.400 -0.070 0.000 0.754 353 E CB 1.483 31.174 29.700 -0.015 0.000 1.207 353 E HN 0.215 nan 8.360 nan 0.000 0.426 354 T N -0.309 114.192 114.554 -0.088 0.000 2.942 354 T HA 0.690 5.039 4.350 -0.001 0.000 0.289 354 T C 0.460 175.176 174.700 0.027 0.000 1.044 354 T CA -0.254 61.806 62.100 -0.066 0.000 1.023 354 T CB 1.228 70.102 68.868 0.009 0.000 1.123 354 T HN 0.705 nan 8.240 nan 0.000 0.512 355 T N 0.234 114.830 114.554 0.069 0.000 2.698 355 T HA 0.487 4.837 4.350 -0.001 0.000 0.295 355 T C 0.334 175.135 174.700 0.168 0.000 1.007 355 T CA -0.738 61.436 62.100 0.123 0.000 0.980 355 T CB 0.230 69.204 68.868 0.177 0.000 1.036 355 T HN 0.644 nan 8.240 nan 0.000 0.526 356 S N 0.245 116.056 115.700 0.185 0.000 2.608 356 S HA 0.677 5.147 4.470 -0.001 0.000 0.291 356 S C -1.161 173.639 174.600 0.333 0.000 1.146 356 S CA -0.639 57.695 58.200 0.224 0.000 1.043 356 S CB 0.609 63.906 63.200 0.161 0.000 1.037 356 S HN 0.617 nan 8.310 nan 0.000 0.520 357 F N 1.292 121.346 119.950 0.175 0.000 2.565 357 F HA 0.582 5.108 4.527 -0.001 0.000 0.313 357 F C -0.372 175.587 175.800 0.264 0.000 1.091 357 F CA -0.416 57.712 58.000 0.213 0.000 0.915 357 F CB 1.683 40.816 39.000 0.221 0.000 1.208 357 F HN 0.432 nan 8.300 nan 0.000 0.453 358 T N 6.584 120.783 114.554 -0.591 0.000 2.856 358 T HA 0.735 5.084 4.350 -0.001 0.000 0.283 358 T C -1.227 173.067 174.700 -0.677 0.000 1.008 358 T CA -0.167 61.654 62.100 -0.464 0.000 0.997 358 T CB 1.085 69.814 68.868 -0.231 0.000 0.992 358 T HN 0.479 nan 8.240 nan 0.000 0.454 359 F N -0.599 119.108 119.950 -0.404 0.000 2.789 359 F HA 0.861 5.387 4.527 -0.001 0.000 0.319 359 F C -0.480 175.324 175.800 0.006 0.000 1.168 359 F CA -1.323 56.567 58.000 -0.183 0.000 0.934 359 F CB 0.948 39.954 39.000 0.010 0.000 1.375 359 F HN 0.558 nan 8.300 nan 0.000 0.480 360 S N -0.154 115.692 115.700 0.244 0.000 2.661 360 S HA 0.903 5.372 4.470 -0.001 0.000 0.285 360 S C -1.679 173.098 174.600 0.295 0.000 1.138 360 S CA -0.592 57.636 58.200 0.047 0.000 0.855 360 S CB 2.267 65.437 63.200 -0.051 0.000 1.136 360 S HN 1.501 nan 8.310 nan 0.000 0.484 361 Y N -1.413 118.882 120.300 -0.009 0.000 2.625 361 Y HA 0.734 5.284 4.550 -0.001 0.000 0.338 361 Y C -1.086 174.778 175.900 -0.060 0.000 1.123 361 Y CA -1.648 56.389 58.100 -0.104 0.000 1.046 361 Y CB 0.525 38.550 38.460 -0.725 0.000 1.299 361 Y HN 0.676 nan 8.280 nan 0.000 0.464 362 I N 2.913 123.641 120.570 0.263 0.000 2.496 362 I HA 0.446 4.615 4.170 -0.001 0.000 0.285 362 I C 0.473 176.637 176.117 0.078 0.000 1.080 362 I CA -0.253 61.073 61.300 0.044 0.000 1.404 362 I CB 0.865 38.808 38.000 -0.094 0.000 1.403 362 I HN 0.830 nan 8.210 nan 0.000 0.539 363 A N 4.944 127.705 122.820 -0.097 0.000 2.316 363 A HA 0.221 4.540 4.320 -0.001 0.000 0.284 363 A C 0.839 178.360 177.584 -0.105 0.000 1.115 363 A CA -0.453 51.507 52.037 -0.130 0.000 0.812 363 A CB 1.044 19.860 19.000 -0.306 0.000 1.064 363 A HN 0.754 nan 8.150 nan 0.000 0.489 364 Q N 0.586 120.324 119.800 -0.104 0.000 2.124 364 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 364 Q C 0.349 176.310 176.000 -0.065 0.000 0.977 364 Q CA 2.219 57.989 55.803 -0.055 0.000 0.850 364 Q CB 0.049 28.748 28.738 -0.066 0.000 0.901 364 Q HN 0.830 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.118 120.200 -0.136 0.000 2.725 365 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.344 56.400 -0.093 0.000 0.976 365 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440