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 1g4w_1_R DATA FIRST_RESID 171 DATA SEQUENCE LLDIALKGLK RTLPQLEQMD GNSLRXXXXX XXXXXXPLRS LMTNLQNLNX DATA SEQUENCE XXXXKQLNDY VTTLTNIQVG VARFSQWXXX XXEVERWVDX ASTHELTQAV DATA SEQUENCE KKIHVIAKEL KNVTAELEKI XXXXXXPQTM SGPTLGLARF AVSSIPINQQ DATA SEQUENCE TQVKLSDGMP VPVNTLTFDG KPVALAGSYP KNTPDALEAH MKMLLEKECS DATA SEQUENCE CLVVLTSEDQ MQAKQLPPYF RGSYTFGEVH TNSQKVSSAS QGEAIDQYNM DATA SEQUENCE QLSCGEKRYT IPVLHVKNWP DHQPLPSTDQ LEYLADRVKN SNQNGAPGRS DATA SEQUENCE SSDKHLPMIH CLGGVGRTGT MAAALVLKDN PHSNLEQVRA DFRDSRNNRM DATA SEQUENCE LEDASQFVQL KAMQAQLLM 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 171 L HA 0.000 nan 4.340 nan 0.000 0.249 171 L C 0.000 176.872 176.870 0.003 0.000 1.165 171 L CA 0.000 54.841 54.840 0.002 0.000 0.813 171 L CB 0.000 42.060 42.059 0.002 0.000 0.961 172 L N 0.778 122.003 121.223 0.002 0.000 2.554 172 L HA 0.175 4.513 4.340 -0.004 0.000 0.226 172 L C 1.420 178.292 176.870 0.002 0.000 1.137 172 L CA 1.234 56.076 54.840 0.002 0.000 0.863 172 L CB -0.759 41.300 42.059 0.001 0.000 0.985 172 L HN 0.228 nan 8.230 nan 0.000 0.451 173 D N -0.239 120.163 120.400 0.002 0.000 2.178 173 D HA -0.142 4.496 4.640 -0.004 0.000 0.202 173 D C 2.209 178.511 176.300 0.004 0.000 0.974 173 D CA 1.188 55.189 54.000 0.002 0.000 0.841 173 D CB 0.074 40.875 40.800 0.002 0.000 0.953 173 D HN 0.310 nan 8.370 nan 0.000 0.478 174 I N 0.538 121.110 120.570 0.004 0.000 2.385 174 I HA -0.023 4.145 4.170 -0.004 0.000 0.244 174 I C 2.197 178.319 176.117 0.007 0.000 1.089 174 I CA 0.493 61.796 61.300 0.006 0.000 1.410 174 I CB -0.270 37.733 38.000 0.005 0.000 1.117 174 I HN -0.074 nan 8.210 nan 0.000 0.429 175 A N 0.530 123.355 122.820 0.008 0.000 2.272 175 A HA -0.117 4.201 4.320 -0.004 0.000 0.213 175 A C 2.164 179.756 177.584 0.012 0.000 1.183 175 A CA 1.289 53.333 52.037 0.010 0.000 0.719 175 A CB -0.542 18.464 19.000 0.010 0.000 0.771 175 A HN 0.513 nan 8.150 nan 0.000 0.484 176 L N -2.167 119.061 121.223 0.009 0.000 2.435 176 L HA 0.108 4.446 4.340 -0.004 0.000 0.195 176 L C 2.052 178.928 176.870 0.010 0.000 1.072 176 L CA 0.363 55.208 54.840 0.008 0.000 0.833 176 L CB -0.070 41.992 42.059 0.004 0.000 1.081 176 L HN 0.046 nan 8.230 nan 0.000 0.485 177 K N 0.429 120.834 120.400 0.009 0.000 2.057 177 K HA 0.001 4.319 4.320 -0.004 0.000 0.206 177 K C 1.749 178.356 176.600 0.012 0.000 1.050 177 K CA 1.300 57.592 56.287 0.009 0.000 0.935 177 K CB -0.980 31.525 32.500 0.007 0.000 0.715 177 K HN 0.417 nan 8.250 nan 0.000 0.439 178 G N 0.752 109.560 108.800 0.013 0.000 2.882 178 G HA2 -0.049 3.909 3.960 -0.004 0.000 0.206 178 G HA3 -0.049 3.909 3.960 -0.004 0.000 0.206 178 G C 1.222 176.134 174.900 0.020 0.000 1.155 178 G CA 0.082 45.191 45.100 0.015 0.000 0.800 178 G HN 0.255 nan 8.290 nan 0.000 0.524 179 L N -1.659 119.577 121.223 0.021 0.000 2.948 179 L HA 0.474 4.812 4.340 -0.004 0.000 0.259 179 L C 2.042 178.929 176.870 0.028 0.000 1.136 179 L CA 0.079 54.937 54.840 0.029 0.000 0.959 179 L CB 0.365 42.442 42.059 0.030 0.000 1.370 179 L HN 0.098 nan 8.230 nan 0.000 0.552 180 K N 0.549 120.961 120.400 0.021 0.000 2.444 180 K HA 0.001 4.318 4.320 -0.004 0.000 0.193 180 K C 1.758 178.370 176.600 0.019 0.000 1.024 180 K CA 0.575 56.873 56.287 0.018 0.000 1.077 180 K CB 0.278 32.785 32.500 0.012 0.000 0.833 180 K HN 0.434 nan 8.250 nan 0.000 0.517 181 R N -2.604 117.909 120.500 0.022 0.000 2.350 181 R HA 0.080 4.418 4.340 -0.004 0.000 0.199 181 R C 1.908 178.226 176.300 0.030 0.000 0.876 181 R CA 0.384 56.498 56.100 0.023 0.000 1.062 181 R CB -0.545 29.767 30.300 0.019 0.000 1.263 181 R HN -0.114 nan 8.270 nan 0.000 0.641 182 T N 1.115 115.689 114.554 0.033 0.000 2.867 182 T HA 0.119 4.466 4.350 -0.004 0.000 0.268 182 T C 1.781 176.514 174.700 0.054 0.000 1.057 182 T CA 0.945 63.071 62.100 0.042 0.000 1.136 182 T CB -0.120 68.772 68.868 0.041 0.000 0.874 182 T HN 0.184 nan 8.240 nan 0.000 0.466 183 L N 1.753 123.007 121.223 0.052 0.000 1.961 183 L HA -0.005 4.333 4.340 -0.004 0.000 0.210 183 L C -0.296 176.607 176.870 0.055 0.000 1.072 183 L CA 1.469 56.344 54.840 0.059 0.000 0.749 183 L CB -1.589 40.500 42.059 0.050 0.000 0.889 183 L HN 0.232 nan 8.230 nan 0.000 0.432 184 P HA -0.199 nan 4.420 nan 0.000 0.224 184 P C 1.079 178.407 177.300 0.046 0.000 1.142 184 P CA 1.279 64.401 63.100 0.037 0.000 0.778 184 P CB -0.027 31.688 31.700 0.025 0.000 0.764 185 Q N -0.537 119.295 119.800 0.053 0.000 2.033 185 Q HA -0.017 4.321 4.340 -0.004 0.000 0.196 185 Q C 2.320 178.365 176.000 0.076 0.000 0.970 185 Q CA 0.938 56.776 55.803 0.058 0.000 0.828 185 Q CB -0.840 27.931 28.738 0.055 0.000 0.895 185 Q HN 0.292 nan 8.270 nan 0.000 0.440 186 L N 1.099 122.373 121.223 0.085 0.000 2.093 186 L HA -0.144 4.194 4.340 -0.004 0.000 0.208 186 L C 2.365 179.325 176.870 0.150 0.000 1.085 186 L CA 1.435 56.332 54.840 0.094 0.000 0.755 186 L CB -1.224 40.889 42.059 0.089 0.000 0.904 186 L HN 0.281 nan 8.230 nan 0.000 0.435 187 E N 0.530 120.810 120.200 0.134 0.000 2.065 187 E HA -0.219 4.129 4.350 -0.004 0.000 0.201 187 E C 0.764 177.440 176.600 0.127 0.000 1.016 187 E CA 1.259 57.738 56.400 0.132 0.000 0.818 187 E CB 0.042 29.770 29.700 0.048 0.000 0.749 187 E HN 0.291 nan 8.360 nan 0.000 0.453 188 Q N 0.428 120.287 119.800 0.098 0.000 2.571 188 Q HA 0.299 4.637 4.340 -0.004 0.000 0.222 188 Q C -0.639 175.434 176.000 0.121 0.000 1.167 188 Q CA 0.162 56.014 55.803 0.083 0.000 0.966 188 Q CB 0.615 29.379 28.738 0.044 0.000 1.274 188 Q HN 0.358 nan 8.270 nan 0.000 0.552 189 M N 1.416 121.136 119.600 0.200 0.000 2.365 189 M HA 0.354 4.832 4.480 -0.004 0.000 0.287 189 M C -1.682 174.710 176.300 0.154 0.000 1.154 189 M CA -0.400 54.987 55.300 0.145 0.000 0.941 189 M CB 2.167 34.824 32.600 0.096 0.000 1.704 189 M HN 0.250 nan 8.290 nan 0.000 0.479 190 D N 1.712 122.169 120.400 0.095 0.000 2.549 190 D HA 0.428 5.065 4.640 -0.004 0.000 0.270 190 D C 0.753 177.088 176.300 0.058 0.000 1.181 190 D CA -0.009 54.041 54.000 0.083 0.000 1.070 190 D CB 1.384 42.221 40.800 0.062 0.000 1.154 190 D HN 0.882 nan 8.370 nan 0.000 0.602 191 G N 0.342 109.172 108.800 0.050 0.000 2.424 191 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.214 191 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.214 191 G C 1.125 176.050 174.900 0.043 0.000 1.202 191 G CA 0.810 45.934 45.100 0.040 0.000 0.793 191 G HN 0.566 nan 8.290 nan 0.000 0.534 192 N N 0.514 119.235 118.700 0.035 0.000 2.520 192 N HA 0.007 4.745 4.740 -0.004 0.000 0.185 192 N C 1.450 176.982 175.510 0.037 0.000 1.068 192 N CA 1.163 54.230 53.050 0.028 0.000 0.911 192 N CB -0.246 38.253 38.487 0.020 0.000 0.961 192 N HN 0.138 nan 8.380 nan 0.000 0.446 193 S N -0.329 115.399 115.700 0.047 0.000 2.786 193 S HA 0.127 4.595 4.470 -0.004 0.000 0.223 193 S C 0.655 175.297 174.600 0.069 0.000 0.956 193 S CA -0.074 58.158 58.200 0.053 0.000 0.961 193 S CB -0.251 62.983 63.200 0.056 0.000 0.784 193 S HN 0.365 nan 8.310 nan 0.000 0.519 194 L N 1.274 122.543 121.223 0.077 0.000 3.135 194 L HA 0.402 4.739 4.340 -0.004 0.000 0.279 194 L C 0.178 177.102 176.870 0.090 0.000 1.200 194 L CA -0.106 54.805 54.840 0.118 0.000 1.016 194 L CB 0.188 42.350 42.059 0.172 0.000 1.391 194 L HN 0.162 nan 8.230 nan 0.000 0.588 208 L N 0.540 121.790 121.223 0.046 0.000 2.056 208 L HA 0.084 4.422 4.340 -0.004 0.000 0.207 208 L C 2.908 179.761 176.870 -0.028 0.000 1.078 208 L CA 1.631 56.483 54.840 0.020 0.000 0.749 208 L CB -0.241 41.876 42.059 0.096 0.000 0.901 208 L HN 0.106 nan 8.230 nan 0.000 0.433 209 R N -0.902 119.596 120.500 -0.003 0.000 2.193 209 R HA -0.098 4.240 4.340 -0.004 0.000 0.213 209 R C 2.453 178.742 176.300 -0.017 0.000 1.055 209 R CA 1.098 57.188 56.100 -0.017 0.000 0.995 209 R CB 0.091 30.388 30.300 -0.006 0.000 0.893 209 R HN 0.175 nan 8.270 nan 0.000 0.459 210 S N 0.356 116.053 115.700 -0.005 0.000 2.356 210 S HA -0.082 4.386 4.470 -0.004 0.000 0.219 210 S C 1.855 176.453 174.600 -0.004 0.000 1.036 210 S CA 0.697 58.897 58.200 -0.001 0.000 0.965 210 S CB -0.231 62.975 63.200 0.010 0.000 0.864 210 S HN 0.312 nan 8.310 nan 0.000 0.471 211 L N 1.628 122.849 121.223 -0.002 0.000 1.978 211 L HA -0.072 4.265 4.340 -0.004 0.000 0.218 211 L C 2.322 179.181 176.870 -0.017 0.000 1.075 211 L CA 2.354 57.196 54.840 0.003 0.000 0.767 211 L CB -0.847 41.222 42.059 0.016 0.000 0.890 211 L HN 0.353 nan 8.230 nan 0.000 0.434 212 M N -0.976 118.587 119.600 -0.062 0.000 2.267 212 M HA -0.177 4.301 4.480 -0.004 0.000 0.263 212 M C 1.960 178.242 176.300 -0.031 0.000 1.063 212 M CA 2.021 57.280 55.300 -0.068 0.000 1.090 212 M CB -0.586 31.946 32.600 -0.115 0.000 1.392 212 M HN 0.355 nan 8.290 nan 0.000 0.422 213 T N -0.051 114.490 114.554 -0.021 0.000 2.777 213 T HA -0.093 4.255 4.350 -0.004 0.000 0.266 213 T C 1.488 176.187 174.700 -0.002 0.000 1.040 213 T CA 1.678 63.771 62.100 -0.010 0.000 1.141 213 T CB -0.411 68.453 68.868 -0.007 0.000 0.868 213 T HN 0.401 nan 8.240 nan 0.000 0.444 214 N N 1.381 120.083 118.700 0.003 0.000 2.120 214 N HA 0.012 4.749 4.740 -0.004 0.000 0.188 214 N C 1.798 177.316 175.510 0.013 0.000 1.024 214 N CA 0.869 53.925 53.050 0.010 0.000 0.852 214 N CB -0.611 37.885 38.487 0.015 0.000 1.003 214 N HN 0.303 nan 8.380 nan 0.000 0.424 215 L N 0.415 121.648 121.223 0.016 0.000 2.017 215 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 215 L C 2.300 179.181 176.870 0.017 0.000 1.073 215 L CA 1.122 55.977 54.840 0.024 0.000 0.745 215 L CB -0.584 41.493 42.059 0.030 0.000 0.894 215 L HN 0.206 nan 8.230 nan 0.000 0.432 216 Q N 0.184 119.989 119.800 0.007 0.000 2.181 216 Q HA -0.174 4.163 4.340 -0.004 0.000 0.205 216 Q C 2.018 178.022 176.000 0.007 0.000 0.980 216 Q CA 1.309 57.115 55.803 0.005 0.000 0.862 216 Q CB -0.532 28.205 28.738 -0.002 0.000 0.905 216 Q HN 0.587 nan 8.270 nan 0.000 0.429 217 N N 0.665 119.369 118.700 0.007 0.000 2.080 217 N HA -0.085 4.652 4.740 -0.004 0.000 0.189 217 N C 2.076 177.591 175.510 0.009 0.000 1.036 217 N CA 0.787 53.841 53.050 0.006 0.000 0.846 217 N CB -0.479 38.011 38.487 0.006 0.000 1.015 217 N HN 0.222 nan 8.380 nan 0.000 0.423 218 L N 0.832 122.062 121.223 0.012 0.000 2.129 218 L HA -0.150 4.187 4.340 -0.004 0.000 0.212 218 L C 1.425 178.304 176.870 0.015 0.000 1.087 218 L CA 0.648 55.496 54.840 0.014 0.000 0.757 218 L CB -0.621 41.450 42.059 0.020 0.000 0.896 218 L HN 0.251 nan 8.230 nan 0.000 0.434 226 Q N 0.880 120.694 119.800 0.023 0.000 2.439 226 Q HA 0.121 4.459 4.340 -0.004 0.000 0.211 226 Q C 1.527 177.556 176.000 0.047 0.000 0.978 226 Q CA 1.316 57.140 55.803 0.034 0.000 0.897 226 Q CB 0.015 28.764 28.738 0.019 0.000 0.956 226 Q HN 0.358 nan 8.270 nan 0.000 0.483 227 L N -0.441 120.799 121.223 0.028 0.000 2.354 227 L HA 0.087 4.425 4.340 -0.004 0.000 0.212 227 L C 1.272 178.195 176.870 0.088 0.000 1.091 227 L CA 1.085 55.939 54.840 0.024 0.000 0.828 227 L CB -0.057 41.991 42.059 -0.018 0.000 0.973 227 L HN 0.133 nan 8.230 nan 0.000 0.461 228 N N -0.052 118.688 118.700 0.067 0.000 2.216 228 N HA -0.145 4.593 4.740 -0.004 0.000 0.183 228 N C 1.133 176.692 175.510 0.082 0.000 1.017 228 N CA 1.385 54.475 53.050 0.068 0.000 0.861 228 N CB -0.113 38.399 38.487 0.041 0.000 0.986 228 N HN 0.328 nan 8.380 nan 0.000 0.428 229 D N 0.105 120.554 120.400 0.082 0.000 2.178 229 D HA -0.127 4.511 4.640 -0.004 0.000 0.202 229 D C 1.744 178.101 176.300 0.095 0.000 0.974 229 D CA 0.548 54.590 54.000 0.070 0.000 0.841 229 D CB -0.316 40.519 40.800 0.059 0.000 0.953 229 D HN 0.315 nan 8.370 nan 0.000 0.478 230 Y N 1.008 121.309 120.300 0.003 0.000 2.145 230 Y HA -0.222 4.326 4.550 -0.004 0.000 0.286 230 Y C 2.154 178.057 175.900 0.005 0.000 1.145 230 Y CA 1.244 59.344 58.100 0.001 0.000 1.148 230 Y CB -0.152 38.309 38.460 0.000 0.000 0.981 230 Y HN -0.191 nan 8.280 nan 0.000 0.507 231 V N -0.656 119.391 119.914 0.221 0.000 2.358 231 V HA -0.288 3.830 4.120 -0.004 0.000 0.246 231 V C 2.229 178.352 176.094 0.047 0.000 1.047 231 V CA 2.294 64.674 62.300 0.133 0.000 1.035 231 V CB -1.047 30.855 31.823 0.131 0.000 0.658 231 V HN 0.463 nan 8.190 nan 0.000 0.452 232 T N -0.267 114.310 114.554 0.039 0.000 2.684 232 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 232 T C 1.974 176.667 174.700 -0.012 0.000 1.036 232 T CA 2.219 64.330 62.100 0.017 0.000 1.148 232 T CB -0.403 68.475 68.868 0.016 0.000 0.863 232 T HN 0.543 nan 8.240 nan 0.000 0.436 233 T N 2.421 116.945 114.554 -0.050 0.000 2.652 233 T HA -0.003 4.344 4.350 -0.004 0.000 0.267 233 T C 2.010 176.648 174.700 -0.103 0.000 1.039 233 T CA 1.036 63.082 62.100 -0.091 0.000 1.153 233 T CB -0.553 68.225 68.868 -0.150 0.000 0.863 233 T HN 0.238 nan 8.240 nan 0.000 0.428 234 L N 0.659 121.798 121.223 -0.141 0.000 1.989 234 L HA -0.138 4.199 4.340 -0.004 0.000 0.211 234 L C 2.894 179.754 176.870 -0.016 0.000 1.071 234 L CA 1.404 56.171 54.840 -0.121 0.000 0.749 234 L CB -1.203 40.782 42.059 -0.124 0.000 0.890 234 L HN 0.264 nan 8.230 nan 0.000 0.431 235 T N -0.747 113.844 114.554 0.063 0.000 2.946 235 T HA -0.162 4.185 4.350 -0.004 0.000 0.271 235 T C 1.612 176.382 174.700 0.118 0.000 1.104 235 T CA 1.012 63.209 62.100 0.163 0.000 1.114 235 T CB -0.317 68.612 68.868 0.102 0.000 0.867 235 T HN 0.264 nan 8.240 nan 0.000 0.513 236 N N 0.679 119.403 118.700 0.041 0.000 2.336 236 N HA 0.116 4.854 4.740 -0.004 0.000 0.189 236 N C 0.012 175.522 175.510 0.000 0.000 1.113 236 N CA -0.093 52.970 53.050 0.021 0.000 0.858 236 N CB 0.053 38.538 38.487 -0.004 0.000 0.970 236 N HN 0.408 nan 8.380 nan 0.000 0.471 237 I N 2.102 122.659 120.570 -0.021 0.000 2.556 237 I HA -0.026 4.142 4.170 -0.004 0.000 0.284 237 I C 0.672 176.759 176.117 -0.050 0.000 1.114 237 I CA -0.024 61.235 61.300 -0.067 0.000 1.418 237 I CB 0.683 38.603 38.000 -0.135 0.000 1.394 237 I HN -0.091 nan 8.210 nan 0.000 0.552 238 Q N 5.439 125.205 119.800 -0.055 0.000 2.297 238 Q HA 0.203 4.541 4.340 -0.004 0.000 0.267 238 Q C -0.735 175.213 176.000 -0.087 0.000 1.006 238 Q CA -0.010 55.764 55.803 -0.047 0.000 0.896 238 Q CB 1.488 30.191 28.738 -0.057 0.000 1.186 238 Q HN 0.449 nan 8.270 nan 0.000 0.392 239 V N 1.688 121.571 119.914 -0.051 0.000 2.383 239 V HA 0.407 4.524 4.120 -0.004 0.000 0.261 239 V C 0.402 176.463 176.094 -0.054 0.000 0.987 239 V CA -0.092 62.146 62.300 -0.103 0.000 0.853 239 V CB 0.857 32.491 31.823 -0.315 0.000 1.095 239 V HN 1.035 nan 8.190 nan 0.000 0.461 240 G N 2.354 110.939 108.800 -0.359 0.000 2.580 240 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.204 240 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.204 240 G C 0.207 174.627 174.900 -0.800 0.000 1.107 240 G CA -0.235 44.211 45.100 -1.089 0.000 0.881 240 G HN 1.199 nan 8.290 nan 0.000 0.497 241 V N -3.430 116.249 119.914 -0.392 0.000 3.292 241 V HA -0.235 3.883 4.120 -0.004 0.000 0.184 241 V C 1.896 177.883 176.094 -0.178 0.000 0.459 241 V CA 3.192 65.357 62.300 -0.225 0.000 1.088 241 V CB -1.972 29.739 31.823 -0.187 0.000 1.239 241 V HN 2.331 nan 8.190 nan 0.000 1.148 242 A N -0.900 121.830 122.820 -0.151 0.000 2.751 242 A HA 0.923 5.241 4.320 -0.004 0.000 0.201 242 A C 0.465 178.061 177.584 0.020 0.000 1.619 242 A CA 0.475 52.478 52.037 -0.057 0.000 1.607 242 A CB 1.227 20.197 19.000 -0.050 0.000 1.580 242 A HN 0.480 nan 8.150 nan 0.000 0.499 243 R N -2.313 118.262 120.500 0.126 0.000 2.725 243 R HA 0.260 4.597 4.340 -0.004 0.000 0.254 243 R C -0.568 175.911 176.300 0.299 0.000 1.076 243 R CA -0.597 55.589 56.100 0.142 0.000 0.940 243 R CB 0.565 30.914 30.300 0.081 0.000 1.260 243 R HN 0.505 nan 8.270 nan 0.000 0.466 244 F N 1.931 121.886 119.950 0.008 0.000 2.269 244 F HA -0.083 4.441 4.527 -0.004 0.000 0.301 244 F C 1.809 177.670 175.800 0.101 0.000 1.082 244 F CA 2.219 60.181 58.000 -0.063 0.000 1.360 244 F CB 0.175 39.062 39.000 -0.188 0.000 1.041 244 F HN 0.520 nan 8.300 nan 0.000 0.512 245 S N -1.010 114.741 115.700 0.085 0.000 2.851 245 S HA 0.019 4.487 4.470 -0.004 0.000 0.227 245 S C 1.310 175.922 174.600 0.021 0.000 0.958 245 S CA 0.232 58.425 58.200 -0.011 0.000 0.990 245 S CB -0.028 63.181 63.200 0.015 0.000 0.790 245 S HN 0.476 nan 8.310 nan 0.000 0.509 246 Q N -0.590 119.276 119.800 0.111 0.000 2.288 246 Q HA 0.389 4.726 4.340 -0.004 0.000 0.256 246 Q C -0.360 175.660 176.000 0.034 0.000 0.835 246 Q CA -0.037 55.804 55.803 0.063 0.000 0.958 246 Q CB 0.293 29.068 28.738 0.061 0.000 1.125 246 Q HN 0.659 nan 8.270 nan 0.000 0.513 254 V N 1.350 121.158 119.914 -0.176 0.000 2.548 254 V HA -0.165 3.953 4.120 -0.004 0.000 0.249 254 V C 2.360 178.346 176.094 -0.180 0.000 1.055 254 V CA 2.344 64.459 62.300 -0.308 0.000 1.065 254 V CB -0.219 31.136 31.823 -0.780 0.000 0.681 254 V HN 0.243 nan 8.190 nan 0.000 0.462 255 E N 1.034 121.144 120.200 -0.150 0.000 2.072 255 E HA -0.203 4.145 4.350 -0.004 0.000 0.190 255 E C 2.360 178.942 176.600 -0.031 0.000 0.982 255 E CA 1.280 57.623 56.400 -0.096 0.000 0.803 255 E CB -0.363 29.287 29.700 -0.085 0.000 0.755 255 E HN 0.439 nan 8.360 nan 0.000 0.453 256 R N -1.098 119.402 120.500 -0.001 0.000 2.193 256 R HA -0.150 4.188 4.340 -0.004 0.000 0.229 256 R C 1.778 178.119 176.300 0.069 0.000 1.110 256 R CA 1.452 57.566 56.100 0.023 0.000 0.988 256 R CB -0.420 29.898 30.300 0.031 0.000 0.871 256 R HN 0.374 nan 8.270 nan 0.000 0.458 257 W N -0.202 121.042 121.300 -0.093 0.000 2.539 257 W HA -0.006 4.652 4.660 -0.004 0.000 0.281 257 W C 1.605 178.090 176.519 -0.057 0.000 1.220 257 W CA 0.431 57.737 57.345 -0.066 0.000 1.332 257 W CB -0.043 29.376 29.460 -0.068 0.000 1.095 257 W HN -0.212 nan 8.180 nan 0.000 0.571 258 V N 1.060 120.958 119.914 -0.028 0.000 2.261 258 V HA -0.245 3.872 4.120 -0.004 0.000 0.246 258 V C 1.253 177.214 176.094 -0.222 0.000 1.047 258 V CA 1.803 64.000 62.300 -0.171 0.000 1.015 258 V CB -1.053 30.741 31.823 -0.049 0.000 0.642 258 V HN -0.029 nan 8.190 nan 0.000 0.446 262 S N -0.906 114.688 115.700 -0.177 0.000 2.638 262 S HA 0.648 5.116 4.470 -0.004 0.000 0.302 262 S C 0.871 175.445 174.600 -0.043 0.000 1.096 262 S CA 0.303 58.461 58.200 -0.070 0.000 0.953 262 S CB 1.175 64.374 63.200 -0.002 0.000 1.107 262 S HN 1.196 nan 8.310 nan 0.000 0.503 263 T N 0.824 115.376 114.554 -0.003 0.000 2.760 263 T HA -0.209 4.139 4.350 -0.004 0.000 0.269 263 T C 1.455 176.184 174.700 0.048 0.000 1.047 263 T CA 2.459 64.568 62.100 0.016 0.000 1.139 263 T CB -0.791 68.096 68.868 0.032 0.000 0.855 263 T HN 0.887 nan 8.240 nan 0.000 0.471 264 H N 1.255 120.320 119.070 -0.009 0.000 2.363 264 H HA 0.062 4.616 4.556 -0.004 0.000 0.301 264 H C 2.086 177.436 175.328 0.036 0.000 1.074 264 H CA 1.359 57.416 56.048 0.016 0.000 1.354 264 H CB -0.060 29.712 29.762 0.017 0.000 1.397 264 H HN 0.424 nan 8.280 nan 0.000 0.516 265 E N -0.477 119.735 120.200 0.021 0.000 2.409 265 E HA -0.087 4.260 4.350 -0.004 0.000 0.198 265 E C 1.255 177.879 176.600 0.041 0.000 1.024 265 E CA 0.456 56.868 56.400 0.020 0.000 0.861 265 E CB 0.219 29.901 29.700 -0.030 0.000 0.788 265 E HN 0.374 nan 8.360 nan 0.000 0.521 266 L N -0.018 121.192 121.223 -0.023 0.000 2.408 266 L HA -0.038 4.300 4.340 -0.004 0.000 0.215 266 L C 2.504 179.405 176.870 0.052 0.000 1.081 266 L CA 1.244 56.119 54.840 0.059 0.000 0.840 266 L CB -0.137 41.927 42.059 0.008 0.000 1.002 266 L HN 0.141 nan 8.230 nan 0.000 0.468 267 T N -4.186 110.353 114.554 -0.025 0.000 2.857 267 T HA -0.160 4.188 4.350 -0.004 0.000 0.266 267 T C 1.726 176.388 174.700 -0.064 0.000 1.048 267 T CA 0.688 62.764 62.100 -0.040 0.000 1.139 267 T CB -0.199 68.638 68.868 -0.053 0.000 0.874 267 T HN 0.146 nan 8.240 nan 0.000 0.455 268 Q N 0.991 120.728 119.800 -0.105 0.000 2.291 268 Q HA 0.255 4.593 4.340 -0.004 0.000 0.205 268 Q C 2.475 178.460 176.000 -0.026 0.000 0.970 268 Q CA 1.336 57.091 55.803 -0.081 0.000 0.876 268 Q CB -0.631 28.047 28.738 -0.100 0.000 0.935 268 Q HN 0.772 nan 8.270 nan 0.000 0.455 269 A N -0.101 122.745 122.820 0.043 0.000 1.887 269 A HA -0.015 4.303 4.320 -0.004 0.000 0.212 269 A C 2.361 179.847 177.584 -0.163 0.000 1.198 269 A CA 0.754 52.799 52.037 0.013 0.000 0.628 269 A CB -0.421 18.757 19.000 0.297 0.000 0.847 269 A HN 0.162 nan 8.150 nan 0.000 0.449 270 V N 0.730 120.564 119.914 -0.134 0.000 2.332 270 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 270 V C 2.543 178.357 176.094 -0.467 0.000 1.055 270 V CA 2.466 64.579 62.300 -0.311 0.000 1.038 270 V CB -0.680 31.018 31.823 -0.208 0.000 0.651 270 V HN 0.689 nan 8.190 nan 0.000 0.450 271 K N 0.296 120.579 120.400 -0.195 0.000 2.097 271 K HA -0.268 4.050 4.320 -0.004 0.000 0.206 271 K C 2.199 178.728 176.600 -0.119 0.000 1.049 271 K CA 1.788 58.045 56.287 -0.050 0.000 0.933 271 K CB -0.096 32.401 32.500 -0.005 0.000 0.717 271 K HN 0.282 nan 8.250 nan 0.000 0.442 272 K N 1.166 121.448 120.400 -0.196 0.000 2.103 272 K HA -0.008 4.310 4.320 -0.004 0.000 0.204 272 K C 1.705 178.080 176.600 -0.376 0.000 1.052 272 K CA 1.246 57.385 56.287 -0.247 0.000 0.945 272 K CB -0.118 32.229 32.500 -0.254 0.000 0.722 272 K HN 0.219 nan 8.250 nan 0.000 0.443 273 I N 0.427 120.713 120.570 -0.474 0.000 2.493 273 I HA -0.247 3.921 4.170 -0.004 0.000 0.254 273 I C 1.810 177.708 176.117 -0.365 0.000 1.160 273 I CA 0.854 61.806 61.300 -0.580 0.000 1.445 273 I CB -0.393 37.287 38.000 -0.533 0.000 1.086 273 I HN 0.281 nan 8.210 nan 0.000 0.433 274 H N 0.213 119.162 119.070 -0.202 0.000 2.357 274 H HA -0.058 4.496 4.556 -0.004 0.000 0.301 274 H C 2.489 177.731 175.328 -0.144 0.000 1.082 274 H CA 1.322 57.289 56.048 -0.135 0.000 1.342 274 H CB -0.378 29.328 29.762 -0.093 0.000 1.389 274 H HN 0.148 nan 8.280 nan 0.000 0.511 275 V N 1.302 121.189 119.914 -0.046 0.000 2.295 275 V HA -0.226 3.892 4.120 -0.004 0.000 0.246 275 V C 2.692 178.705 176.094 -0.134 0.000 1.049 275 V CA 1.636 63.882 62.300 -0.090 0.000 1.024 275 V CB -0.571 31.182 31.823 -0.117 0.000 0.648 275 V HN 0.261 nan 8.190 nan 0.000 0.447 276 I N 0.533 120.958 120.570 -0.241 0.000 2.142 276 I HA -0.238 3.930 4.170 -0.004 0.000 0.240 276 I C 2.750 178.779 176.117 -0.146 0.000 1.078 276 I CA 1.543 62.683 61.300 -0.266 0.000 1.343 276 I CB -0.735 36.937 38.000 -0.547 0.000 1.046 276 I HN 0.289 nan 8.210 nan 0.000 0.405 277 A N 0.802 123.543 122.820 -0.132 0.000 1.917 277 A HA -0.302 4.016 4.320 -0.004 0.000 0.219 277 A C 2.395 179.979 177.584 0.001 0.000 1.182 277 A CA 2.176 54.199 52.037 -0.022 0.000 0.633 277 A CB -0.650 18.357 19.000 0.011 0.000 0.819 277 A HN 0.369 nan 8.150 nan 0.000 0.448 278 K N -0.756 119.637 120.400 -0.012 0.000 2.032 278 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 278 K C 2.057 178.663 176.600 0.011 0.000 1.048 278 K CA 1.607 57.891 56.287 -0.004 0.000 0.927 278 K CB -0.129 32.360 32.500 -0.018 0.000 0.712 278 K HN 0.468 nan 8.250 nan 0.000 0.441 279 E N 0.761 120.964 120.200 0.005 0.000 2.047 279 E HA -0.167 4.180 4.350 -0.004 0.000 0.191 279 E C 2.112 178.782 176.600 0.118 0.000 0.987 279 E CA 0.945 57.378 56.400 0.054 0.000 0.799 279 E CB -0.176 29.526 29.700 0.004 0.000 0.752 279 E HN 0.353 nan 8.360 nan 0.000 0.449 280 L N 0.859 122.136 121.223 0.091 0.000 2.189 280 L HA -0.223 4.115 4.340 -0.004 0.000 0.214 280 L C 2.325 179.245 176.870 0.083 0.000 1.097 280 L CA 1.151 56.061 54.840 0.117 0.000 0.764 280 L CB -0.344 41.772 42.059 0.094 0.000 0.900 280 L HN 0.052 nan 8.230 nan 0.000 0.436 281 K N -0.270 120.163 120.400 0.056 0.000 2.360 281 K HA -0.144 4.174 4.320 -0.004 0.000 0.201 281 K C 1.691 178.303 176.600 0.020 0.000 1.046 281 K CA 0.751 57.057 56.287 0.032 0.000 0.940 281 K CB -0.149 32.364 32.500 0.021 0.000 0.748 281 K HN 0.414 nan 8.250 nan 0.000 0.465 282 N N 0.337 119.057 118.700 0.033 0.000 2.171 282 N HA -0.101 4.637 4.740 -0.004 0.000 0.184 282 N C 1.808 177.269 175.510 -0.081 0.000 1.021 282 N CA 0.968 54.004 53.050 -0.023 0.000 0.854 282 N CB -0.040 38.441 38.487 -0.010 0.000 0.994 282 N HN -0.045 nan 8.380 nan 0.000 0.426 283 V N 1.512 121.400 119.914 -0.043 0.000 2.343 283 V HA -0.191 3.927 4.120 -0.004 0.000 0.247 283 V C 2.252 178.327 176.094 -0.032 0.000 1.051 283 V CA 1.678 63.944 62.300 -0.056 0.000 1.036 283 V CB -1.052 30.788 31.823 0.029 0.000 0.654 283 V HN 0.320 nan 8.190 nan 0.000 0.451 284 T N 0.703 115.253 114.554 -0.006 0.000 2.665 284 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 284 T C 2.053 176.743 174.700 -0.017 0.000 1.035 284 T CA 1.882 63.980 62.100 -0.003 0.000 1.151 284 T CB -0.458 68.415 68.868 0.007 0.000 0.862 284 T HN 0.595 nan 8.240 nan 0.000 0.438 285 A N 1.440 124.244 122.820 -0.026 0.000 1.929 285 A HA -0.069 4.249 4.320 -0.004 0.000 0.216 285 A C 2.310 179.868 177.584 -0.043 0.000 1.176 285 A CA 1.056 53.074 52.037 -0.031 0.000 0.628 285 A CB -0.327 18.653 19.000 -0.033 0.000 0.816 285 A HN 0.314 nan 8.150 nan 0.000 0.444 286 E N -0.086 120.075 120.200 -0.065 0.000 2.204 286 E HA -0.100 4.248 4.350 -0.004 0.000 0.194 286 E C 1.932 178.502 176.600 -0.050 0.000 0.989 286 E CA 0.778 57.133 56.400 -0.074 0.000 0.824 286 E CB -0.203 29.424 29.700 -0.120 0.000 0.756 286 E HN 0.682 nan 8.360 nan 0.000 0.477 287 L N 0.051 121.252 121.223 -0.038 0.000 2.145 287 L HA -0.024 4.313 4.340 -0.004 0.000 0.201 287 L C 2.463 179.322 176.870 -0.018 0.000 1.075 287 L CA 0.608 55.434 54.840 -0.023 0.000 0.773 287 L CB -0.225 41.825 42.059 -0.014 0.000 0.936 287 L HN 0.033 nan 8.230 nan 0.000 0.451 288 E N 0.906 121.095 120.200 -0.017 0.000 2.401 288 E HA -0.244 4.104 4.350 -0.004 0.000 0.199 288 E C 1.612 178.203 176.600 -0.015 0.000 1.023 288 E CA 0.669 57.062 56.400 -0.013 0.000 0.859 288 E CB 0.191 29.884 29.700 -0.011 0.000 0.780 288 E HN 0.184 nan 8.360 nan 0.000 0.523 289 K N 0.571 120.959 120.400 -0.021 0.000 2.627 289 K HA 0.147 4.465 4.320 -0.004 0.000 0.212 289 K C -0.346 176.243 176.600 -0.018 0.000 1.041 289 K CA -0.076 56.199 56.287 -0.021 0.000 1.205 289 K CB 0.113 32.596 32.500 -0.028 0.000 0.936 289 K HN 0.088 nan 8.250 nan 0.000 0.489 298 Q N 0.167 119.961 119.800 -0.010 0.000 2.302 298 Q HA 0.101 4.439 4.340 -0.004 0.000 0.202 298 Q C 0.502 176.503 176.000 0.001 0.000 0.936 298 Q CA 0.937 56.739 55.803 -0.003 0.000 0.886 298 Q CB 0.715 29.452 28.738 -0.002 0.000 0.986 298 Q HN 0.503 nan 8.270 nan 0.000 0.487 299 T N 0.258 114.811 114.554 -0.003 0.000 2.879 299 T HA 0.560 4.908 4.350 -0.004 0.000 0.290 299 T C -1.163 173.536 174.700 -0.002 0.000 0.993 299 T CA -0.527 61.575 62.100 0.003 0.000 0.975 299 T CB 0.826 69.697 68.868 0.005 0.000 0.981 299 T HN -0.056 nan 8.240 nan 0.000 0.439 300 M N 3.563 123.173 119.600 0.016 0.000 2.267 300 M HA 0.355 4.833 4.480 -0.004 0.000 0.289 300 M C -0.129 176.216 176.300 0.076 0.000 1.043 300 M CA -0.704 54.610 55.300 0.023 0.000 0.928 300 M CB 2.415 35.026 32.600 0.020 0.000 1.613 300 M HN 0.557 nan 8.290 nan 0.000 0.450 301 S N 1.364 117.113 115.700 0.081 0.000 2.585 301 S HA 0.464 4.932 4.470 -0.004 0.000 0.273 301 S C 0.618 175.322 174.600 0.174 0.000 1.339 301 S CA -0.294 57.964 58.200 0.098 0.000 1.028 301 S CB 1.057 64.303 63.200 0.076 0.000 0.906 301 S HN 0.833 nan 8.310 nan 0.000 0.528 302 G N 2.603 111.465 108.800 0.102 0.000 2.664 302 G HA2 0.277 4.235 3.960 -0.004 0.000 0.242 302 G HA3 0.277 4.235 3.960 -0.004 0.000 0.242 302 G C -2.600 172.317 174.900 0.029 0.000 1.225 302 G CA -0.917 44.215 45.100 0.052 0.000 0.849 302 G HN 0.465 nan 8.290 nan 0.000 0.581 303 P HA 0.185 nan 4.420 nan 0.000 0.276 303 P C -0.536 176.705 177.300 -0.099 0.000 1.230 303 P CA 0.060 63.016 63.100 -0.239 0.000 0.776 303 P CB 1.210 32.571 31.700 -0.565 0.000 0.888 304 T N 4.137 118.672 114.554 -0.031 0.000 2.791 304 T HA 0.312 4.660 4.350 -0.004 0.000 0.288 304 T C 0.827 175.502 174.700 -0.043 0.000 0.999 304 T CA -0.450 61.630 62.100 -0.034 0.000 0.952 304 T CB 0.256 69.122 68.868 -0.004 0.000 0.938 304 T HN 0.233 nan 8.240 nan 0.000 0.444 305 L N 2.965 124.147 121.223 -0.068 0.000 2.922 305 L HA 0.292 4.629 4.340 -0.004 0.000 0.244 305 L C 1.715 178.549 176.870 -0.060 0.000 1.324 305 L CA -0.280 54.518 54.840 -0.069 0.000 1.172 305 L CB -0.940 41.065 42.059 -0.089 0.000 1.545 305 L HN 1.026 nan 8.230 nan 0.000 0.438 306 G N 0.114 108.885 108.800 -0.048 0.000 2.168 306 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.263 306 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.263 306 G C 0.739 175.596 174.900 -0.072 0.000 0.977 306 G CA 0.403 45.473 45.100 -0.051 0.000 0.659 306 G HN 0.468 nan 8.290 nan 0.000 0.533 307 L N 0.146 121.321 121.223 -0.081 0.000 2.558 307 L HA 0.441 4.778 4.340 -0.004 0.000 0.225 307 L C 1.889 178.687 176.870 -0.120 0.000 1.128 307 L CA 0.512 55.289 54.840 -0.105 0.000 0.868 307 L CB -0.097 41.898 42.059 -0.107 0.000 1.006 307 L HN 0.471 nan 8.230 nan 0.000 0.454 308 A N 0.209 122.972 122.820 -0.095 0.000 2.363 308 A HA 0.202 4.519 4.320 -0.004 0.000 0.270 308 A C 1.325 178.828 177.584 -0.135 0.000 1.121 308 A CA -0.328 51.652 52.037 -0.094 0.000 0.800 308 A CB 0.544 19.520 19.000 -0.040 0.000 1.052 308 A HN 0.263 nan 8.150 nan 0.000 0.493 309 R N 1.437 121.817 120.500 -0.200 0.000 2.075 309 R HA 0.006 4.344 4.340 -0.004 0.000 0.232 309 R C -0.584 175.427 176.300 -0.481 0.000 1.126 309 R CA 1.165 57.031 56.100 -0.390 0.000 0.963 309 R CB -0.060 29.924 30.300 -0.526 0.000 0.858 309 R HN 0.663 nan 8.270 nan 0.000 0.435 310 F N -0.012 119.913 119.950 -0.040 0.000 2.492 310 F HA 0.508 5.033 4.527 -0.004 0.000 0.327 310 F C 0.311 176.097 175.800 -0.024 0.000 1.079 310 F CA -1.272 56.711 58.000 -0.028 0.000 0.967 310 F CB 1.510 40.497 39.000 -0.021 0.000 1.169 310 F HN 0.020 nan 8.300 nan 0.000 0.472 311 A N 1.029 123.962 122.820 0.189 0.000 2.445 311 A HA 0.341 4.659 4.320 -0.004 0.000 0.242 311 A C 1.185 178.820 177.584 0.085 0.000 1.075 311 A CA -0.120 51.975 52.037 0.097 0.000 0.777 311 A CB 0.297 19.340 19.000 0.071 0.000 1.013 311 A HN 0.999 nan 8.150 nan 0.000 0.493 312 V N 0.682 120.631 119.914 0.057 0.000 2.720 312 V HA -0.185 3.933 4.120 -0.004 0.000 0.256 312 V C 2.039 178.151 176.094 0.031 0.000 1.082 312 V CA 2.316 64.644 62.300 0.046 0.000 1.101 312 V CB -1.595 30.255 31.823 0.045 0.000 0.693 312 V HN 1.083 nan 8.190 nan 0.000 0.479 313 S N 0.152 115.868 115.700 0.027 0.000 2.442 313 S HA -0.167 4.300 4.470 -0.004 0.000 0.236 313 S C 2.022 176.626 174.600 0.006 0.000 1.007 313 S CA 1.619 59.827 58.200 0.013 0.000 0.965 313 S CB -0.355 62.852 63.200 0.011 0.000 0.773 313 S HN 0.702 nan 8.310 nan 0.000 0.504 314 S N 0.207 115.913 115.700 0.011 0.000 2.510 314 S HA 0.396 4.864 4.470 -0.004 0.000 0.230 314 S C 0.451 175.029 174.600 -0.037 0.000 1.066 314 S CA -0.199 57.988 58.200 -0.021 0.000 0.941 314 S CB 0.016 63.197 63.200 -0.033 0.000 0.829 314 S HN 0.411 nan 8.310 nan 0.000 0.530 315 I N 4.188 124.756 120.570 -0.003 0.000 2.555 315 I HA 0.409 4.577 4.170 -0.004 0.000 0.275 315 I C -2.704 173.429 176.117 0.027 0.000 1.082 315 I CA -2.366 58.934 61.300 0.001 0.000 1.167 315 I CB 1.123 39.142 38.000 0.031 0.000 1.312 315 I HN 0.201 nan 8.210 nan 0.000 0.493 316 P HA 0.318 nan 4.420 nan 0.000 0.274 316 P C -0.426 176.888 177.300 0.024 0.000 1.237 316 P CA -0.161 62.953 63.100 0.024 0.000 0.793 316 P CB 1.592 33.303 31.700 0.019 0.000 0.977 317 I N 1.394 121.982 120.570 0.029 0.000 2.420 317 I HA 0.221 4.388 4.170 -0.004 0.000 0.282 317 I C 0.944 177.077 176.117 0.026 0.000 1.019 317 I CA -0.771 60.541 61.300 0.021 0.000 1.130 317 I CB 0.692 38.701 38.000 0.016 0.000 1.262 317 I HN 0.351 nan 8.210 nan 0.000 0.454 318 N N 5.375 124.088 118.700 0.023 0.000 2.356 318 N HA -0.075 4.663 4.740 -0.004 0.000 0.252 318 N C 0.742 176.266 175.510 0.024 0.000 1.241 318 N CA 0.671 53.737 53.050 0.027 0.000 0.861 318 N CB 1.143 39.646 38.487 0.027 0.000 1.075 318 N HN 0.703 nan 8.380 nan 0.000 0.461 319 Q N 1.806 121.626 119.800 0.033 0.000 1.990 319 Q HA -0.129 4.209 4.340 -0.004 0.000 0.200 319 Q C 1.405 177.413 176.000 0.013 0.000 0.980 319 Q CA 1.153 56.973 55.803 0.029 0.000 0.832 319 Q CB 0.068 28.837 28.738 0.051 0.000 0.897 319 Q HN 0.667 nan 8.270 nan 0.000 0.427 320 Q N -0.463 119.348 119.800 0.017 0.000 2.364 320 Q HA -0.106 4.232 4.340 -0.004 0.000 0.209 320 Q C 1.535 177.539 176.000 0.006 0.000 0.977 320 Q CA 1.641 57.450 55.803 0.011 0.000 0.885 320 Q CB 0.086 28.834 28.738 0.016 0.000 0.941 320 Q HN 0.485 nan 8.270 nan 0.000 0.464 321 T N -4.108 110.449 114.554 0.006 0.000 3.085 321 T HA 0.135 4.483 4.350 -0.004 0.000 0.264 321 T C 0.539 175.232 174.700 -0.011 0.000 1.019 321 T CA -0.371 61.730 62.100 0.001 0.000 0.910 321 T CB 0.354 69.227 68.868 0.009 0.000 1.059 321 T HN 0.054 nan 8.240 nan 0.000 0.542 322 Q N 2.076 121.867 119.800 -0.015 0.000 2.297 322 Q HA 0.334 4.672 4.340 -0.004 0.000 0.267 322 Q C -0.449 175.530 176.000 -0.036 0.000 1.006 322 Q CA -0.358 55.429 55.803 -0.026 0.000 0.896 322 Q CB 0.763 29.483 28.738 -0.029 0.000 1.186 322 Q HN 0.257 nan 8.270 nan 0.000 0.392 323 V N 4.458 124.347 119.914 -0.042 0.000 2.843 323 V HA 0.078 4.195 4.120 -0.004 0.000 0.305 323 V C -0.095 175.965 176.094 -0.057 0.000 1.065 323 V CA 0.385 62.656 62.300 -0.049 0.000 1.116 323 V CB 1.059 32.849 31.823 -0.054 0.000 0.968 323 V HN 0.747 nan 8.190 nan 0.000 0.487 324 K N 3.097 123.461 120.400 -0.059 0.000 2.464 324 K HA 0.659 4.977 4.320 -0.004 0.000 0.253 324 K C -0.893 175.668 176.600 -0.065 0.000 0.933 324 K CA -0.517 55.731 56.287 -0.064 0.000 0.801 324 K CB 1.916 34.380 32.500 -0.060 0.000 1.271 324 K HN 0.483 nan 8.250 nan 0.000 0.430 325 L N 0.714 121.897 121.223 -0.067 0.000 2.479 325 L HA 0.249 4.586 4.340 -0.004 0.000 0.249 325 L C 1.354 178.189 176.870 -0.058 0.000 1.178 325 L CA -0.245 54.555 54.840 -0.065 0.000 0.811 325 L CB 0.730 42.751 42.059 -0.064 0.000 1.187 325 L HN 0.711 nan 8.230 nan 0.000 0.480 326 S N 0.308 115.975 115.700 -0.055 0.000 2.387 326 S HA -0.190 4.278 4.470 -0.004 0.000 0.230 326 S C 1.082 175.656 174.600 -0.044 0.000 1.035 326 S CA 1.782 59.953 58.200 -0.047 0.000 1.014 326 S CB -0.458 62.717 63.200 -0.042 0.000 0.836 326 S HN 0.890 nan 8.310 nan 0.000 0.466 327 D N 0.059 120.431 120.400 -0.047 0.000 2.324 327 D HA 0.245 4.882 4.640 -0.004 0.000 0.235 327 D C 1.149 177.416 176.300 -0.055 0.000 1.095 327 D CA 0.643 54.614 54.000 -0.050 0.000 0.871 327 D CB -0.829 39.940 40.800 -0.053 0.000 0.906 327 D HN 0.358 nan 8.370 nan 0.000 0.522 328 G N 0.109 108.876 108.800 -0.055 0.000 2.168 328 G HA2 -0.370 3.588 3.960 -0.004 0.000 0.263 328 G HA3 -0.370 3.588 3.960 -0.004 0.000 0.263 328 G C 0.201 175.056 174.900 -0.074 0.000 0.977 328 G CA 0.281 45.345 45.100 -0.059 0.000 0.659 328 G HN 0.481 nan 8.290 nan 0.000 0.533 329 M N 2.484 122.037 119.600 -0.078 0.000 2.217 329 M HA 0.301 4.779 4.480 -0.004 0.000 0.352 329 M C -1.771 174.476 176.300 -0.088 0.000 1.376 329 M CA -1.474 53.772 55.300 -0.090 0.000 1.107 329 M CB 0.814 33.363 32.600 -0.086 0.000 1.723 329 M HN 0.065 nan 8.290 nan 0.000 0.461 330 P HA 0.248 nan 4.420 nan 0.000 0.284 330 P C -1.252 175.995 177.300 -0.087 0.000 1.253 330 P CA -0.368 62.676 63.100 -0.093 0.000 0.800 330 P CB 0.980 32.612 31.700 -0.113 0.000 0.961 331 V N -0.660 119.208 119.914 -0.076 0.000 2.919 331 V HA 0.592 4.710 4.120 -0.004 0.000 0.316 331 V C -2.360 173.695 176.094 -0.066 0.000 1.077 331 V CA -2.952 59.304 62.300 -0.074 0.000 0.977 331 V CB 1.622 33.404 31.823 -0.069 0.000 1.039 331 V HN 0.340 nan 8.190 nan 0.000 0.441 332 P HA 0.332 nan 4.420 nan 0.000 0.220 332 P C -0.659 176.609 177.300 -0.052 0.000 1.806 332 P CA 0.066 63.130 63.100 -0.059 0.000 0.976 332 P CB 0.260 31.915 31.700 -0.075 0.000 1.952 333 V N 1.533 121.421 119.914 -0.043 0.000 3.012 333 V HA 0.400 4.518 4.120 -0.004 0.000 0.307 333 V C -0.337 175.736 176.094 -0.035 0.000 1.166 333 V CA -0.691 61.587 62.300 -0.037 0.000 0.974 333 V CB 2.690 34.494 31.823 -0.032 0.000 1.040 333 V HN 0.218 nan 8.190 nan 0.000 0.428 334 N N 0.681 119.359 118.700 -0.036 0.000 2.272 334 N HA 0.467 5.205 4.740 -0.004 0.000 0.305 334 N C -0.746 174.738 175.510 -0.044 0.000 1.103 334 N CA -0.461 52.568 53.050 -0.035 0.000 0.791 334 N CB 2.378 40.846 38.487 -0.031 0.000 1.356 334 N HN 0.645 nan 8.380 nan 0.000 0.486 335 T N 2.079 116.613 114.554 -0.033 0.000 2.875 335 T HA 0.189 4.537 4.350 -0.004 0.000 0.307 335 T C 0.537 175.222 174.700 -0.026 0.000 1.013 335 T CA -0.427 61.655 62.100 -0.030 0.000 0.970 335 T CB -0.209 68.650 68.868 -0.015 0.000 0.986 335 T HN 0.152 nan 8.240 nan 0.000 0.536 336 L N 4.908 126.087 121.223 -0.074 0.000 2.499 336 L HA 0.282 4.619 4.340 -0.004 0.000 0.273 336 L C 0.980 177.868 176.870 0.031 0.000 1.195 336 L CA 0.741 55.513 54.840 -0.114 0.000 0.882 336 L CB 0.202 42.025 42.059 -0.394 0.000 1.133 336 L HN 0.738 nan 8.230 nan 0.000 0.483 337 T N 1.641 116.293 114.554 0.162 0.000 2.912 337 T HA 0.608 4.956 4.350 -0.004 0.000 0.299 337 T C -0.846 174.097 174.700 0.404 0.000 1.052 337 T CA -0.698 61.540 62.100 0.230 0.000 0.996 337 T CB 1.311 70.257 68.868 0.131 0.000 1.070 337 T HN 0.255 nan 8.240 nan 0.000 0.465 338 F N 2.597 122.674 119.950 0.213 0.000 2.540 338 F HA 0.581 5.106 4.527 -0.004 0.000 0.317 338 F C 0.212 176.065 175.800 0.088 0.000 1.104 338 F CA -0.971 57.124 58.000 0.158 0.000 0.913 338 F CB 1.618 40.707 39.000 0.148 0.000 1.170 338 F HN 0.871 nan 8.300 nan 0.000 0.450 339 D N 4.294 124.260 120.400 -0.724 0.000 2.686 339 D HA -0.168 4.470 4.640 -0.004 0.000 0.235 339 D C 1.195 177.328 176.300 -0.278 0.000 1.160 339 D CA 1.853 55.447 54.000 -0.677 0.000 0.645 339 D CB -1.058 39.082 40.800 -1.099 0.000 1.039 339 D HN 1.459 nan 8.370 nan 0.000 0.423 340 G N -0.181 108.546 108.800 -0.123 0.000 2.196 340 G HA2 -0.368 3.590 3.960 -0.004 0.000 0.268 340 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.268 340 G C 0.340 175.230 174.900 -0.016 0.000 0.975 340 G CA 0.969 46.040 45.100 -0.049 0.000 0.648 340 G HN 0.596 nan 8.290 nan 0.000 0.538 341 K N 1.218 121.617 120.400 -0.002 0.000 2.292 341 K HA 0.452 4.770 4.320 -0.004 0.000 0.257 341 K C -2.641 174.019 176.600 0.100 0.000 0.940 341 K CA -2.107 54.206 56.287 0.042 0.000 0.811 341 K CB 2.758 35.281 32.500 0.038 0.000 1.120 341 K HN -0.007 nan 8.250 nan 0.000 0.428 342 P HA -0.009 nan 4.420 nan 0.000 0.271 342 P C 0.155 177.518 177.300 0.105 0.000 1.226 342 P CA -0.061 63.089 63.100 0.083 0.000 0.765 342 P CB 1.113 32.842 31.700 0.048 0.000 0.835 343 V N 2.484 122.468 119.914 0.116 0.000 3.048 343 V HA 0.375 4.492 4.120 -0.004 0.000 0.241 343 V C 0.923 177.048 176.094 0.051 0.000 1.129 343 V CA 1.533 63.908 62.300 0.125 0.000 1.128 343 V CB 0.031 31.992 31.823 0.230 0.000 0.849 343 V HN 0.844 nan 8.190 nan 0.000 0.475 344 A N -0.617 122.197 122.820 -0.009 0.000 2.567 344 A HA 0.641 4.959 4.320 -0.004 0.000 0.291 344 A C -1.750 175.798 177.584 -0.060 0.000 1.048 344 A CA -0.551 51.466 52.037 -0.033 0.000 0.661 344 A CB 0.741 19.710 19.000 -0.050 0.000 1.288 344 A HN 0.083 nan 8.150 nan 0.000 0.424 345 L N 1.331 122.527 121.223 -0.045 0.000 2.259 345 L HA 0.617 4.955 4.340 -0.004 0.000 0.288 345 L C 0.473 177.317 176.870 -0.044 0.000 1.051 345 L CA -0.351 54.461 54.840 -0.046 0.000 0.824 345 L CB 1.101 43.138 42.059 -0.036 0.000 1.206 345 L HN 0.861 nan 8.230 nan 0.000 0.429 346 A N 2.864 125.644 122.820 -0.067 0.000 2.304 346 A HA 0.907 5.225 4.320 -0.004 0.000 0.323 346 A C 0.119 177.682 177.584 -0.035 0.000 1.195 346 A CA -0.234 51.767 52.037 -0.060 0.000 0.826 346 A CB 1.489 20.416 19.000 -0.122 0.000 1.184 346 A HN 0.759 nan 8.150 nan 0.000 0.496 347 G N 0.111 108.906 108.800 -0.008 0.000 2.682 347 G HA2 0.548 4.505 3.960 -0.004 0.000 0.290 347 G HA3 0.548 4.505 3.960 -0.004 0.000 0.290 347 G C -0.511 174.382 174.900 -0.012 0.000 1.425 347 G CA -0.368 44.718 45.100 -0.023 0.000 0.807 347 G HN 0.772 nan 8.290 nan 0.000 0.482 348 S N -1.121 114.569 115.700 -0.017 0.000 2.624 348 S HA 0.324 4.792 4.470 -0.004 0.000 0.263 348 S C -0.328 174.192 174.600 -0.132 0.000 1.287 348 S CA -0.306 57.925 58.200 0.051 0.000 0.990 348 S CB 0.687 63.993 63.200 0.177 0.000 0.950 348 S HN 0.451 nan 8.310 nan 0.000 0.561 349 Y N 2.640 122.843 120.300 -0.162 0.000 2.717 349 Y HA 0.092 4.640 4.550 -0.004 0.000 0.330 349 Y C -2.193 173.406 175.900 -0.502 0.000 1.217 349 Y CA -1.324 56.532 58.100 -0.407 0.000 1.506 349 Y CB 0.071 38.480 38.460 -0.084 0.000 1.268 349 Y HN 0.392 nan 8.280 nan 0.000 0.561 350 P HA -0.115 nan 4.420 nan 0.000 0.263 350 P C -1.001 176.121 177.300 -0.296 0.000 1.175 350 P CA 0.274 62.995 63.100 -0.631 0.000 0.761 350 P CB 0.422 31.439 31.700 -1.139 0.000 0.794 351 K N 3.158 123.377 120.400 -0.301 0.000 2.355 351 K HA 0.029 4.347 4.320 -0.004 0.000 0.270 351 K C 0.262 176.725 176.600 -0.228 0.000 1.003 351 K CA -0.222 55.919 56.287 -0.244 0.000 0.957 351 K CB 0.127 32.489 32.500 -0.229 0.000 0.939 351 K HN 0.241 nan 8.250 nan 0.000 0.482 352 N N 2.198 120.793 118.700 -0.175 0.000 2.895 352 N HA 0.077 4.815 4.740 -0.004 0.000 0.277 352 N C -1.774 173.664 175.510 -0.120 0.000 1.185 352 N CA 0.214 53.179 53.050 -0.141 0.000 1.106 352 N CB 0.353 38.783 38.487 -0.094 0.000 1.422 352 N HN 0.443 nan 8.380 nan 0.000 0.521 353 T N 1.960 116.423 114.554 -0.151 0.000 3.041 353 T HA 0.258 4.606 4.350 -0.004 0.000 0.321 353 T C -2.001 172.627 174.700 -0.120 0.000 1.184 353 T CA -1.051 60.986 62.100 -0.105 0.000 1.050 353 T CB 1.948 70.751 68.868 -0.107 0.000 1.159 353 T HN 0.054 nan 8.240 nan 0.000 0.469 354 P HA -0.139 nan 4.420 nan 0.000 0.217 354 P C 0.913 178.195 177.300 -0.030 0.000 1.151 354 P CA 1.217 64.340 63.100 0.038 0.000 0.849 354 P CB 0.263 32.022 31.700 0.098 0.000 0.787 355 D N -1.092 119.277 120.400 -0.051 0.000 2.097 355 D HA -0.088 4.550 4.640 -0.004 0.000 0.197 355 D C 2.041 178.268 176.300 -0.122 0.000 0.984 355 D CA 1.548 55.508 54.000 -0.065 0.000 0.826 355 D CB -0.871 39.894 40.800 -0.058 0.000 0.973 355 D HN 0.048 nan 8.370 nan 0.000 0.460 356 A N 0.555 123.275 122.820 -0.166 0.000 1.902 356 A HA -0.101 4.217 4.320 -0.004 0.000 0.217 356 A C 2.373 179.773 177.584 -0.307 0.000 1.181 356 A CA 0.912 52.819 52.037 -0.217 0.000 0.623 356 A CB -0.723 18.136 19.000 -0.234 0.000 0.818 356 A HN 0.197 nan 8.150 nan 0.000 0.443 357 L N -0.877 120.080 121.223 -0.443 0.000 2.109 357 L HA -0.151 4.186 4.340 -0.004 0.000 0.207 357 L C 2.615 179.195 176.870 -0.483 0.000 1.086 357 L CA 1.595 55.993 54.840 -0.737 0.000 0.760 357 L CB -0.428 40.748 42.059 -1.472 0.000 0.910 357 L HN 0.640 nan 8.230 nan 0.000 0.437 358 E N 0.762 120.816 120.200 -0.243 0.000 2.077 358 E HA -0.260 4.088 4.350 -0.004 0.000 0.193 358 E C 2.201 178.767 176.600 -0.057 0.000 0.989 358 E CA 1.345 57.728 56.400 -0.029 0.000 0.800 358 E CB -0.014 29.711 29.700 0.042 0.000 0.746 358 E HN 0.429 nan 8.360 nan 0.000 0.452 359 A N 0.396 123.161 122.820 -0.092 0.000 1.902 359 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 359 A C 2.012 179.549 177.584 -0.079 0.000 1.181 359 A CA 1.839 53.828 52.037 -0.081 0.000 0.623 359 A CB -0.951 17.994 19.000 -0.092 0.000 0.818 359 A HN 0.527 nan 8.150 nan 0.000 0.443 360 H N -0.393 118.534 119.070 -0.238 0.000 2.290 360 H HA -0.134 4.420 4.556 -0.004 0.000 0.298 360 H C 1.998 177.221 175.328 -0.174 0.000 1.087 360 H CA 2.449 58.339 56.048 -0.263 0.000 1.291 360 H CB -0.163 29.328 29.762 -0.452 0.000 1.369 360 H HN 0.311 nan 8.280 nan 0.000 0.492 361 M N 0.657 120.161 119.600 -0.160 0.000 2.117 361 M HA -0.105 4.373 4.480 -0.004 0.000 0.262 361 M C 2.191 178.450 176.300 -0.068 0.000 1.065 361 M CA 1.435 56.675 55.300 -0.101 0.000 1.114 361 M CB -0.895 31.747 32.600 0.071 0.000 1.361 361 M HN 0.257 nan 8.290 nan 0.000 0.408 362 K N 0.017 120.389 120.400 -0.047 0.000 2.074 362 K HA -0.186 4.131 4.320 -0.004 0.000 0.209 362 K C 2.100 178.653 176.600 -0.079 0.000 1.048 362 K CA 1.715 57.979 56.287 -0.039 0.000 0.926 362 K CB -0.336 32.143 32.500 -0.035 0.000 0.713 362 K HN 0.330 nan 8.250 nan 0.000 0.444 363 M N 0.645 120.177 119.600 -0.113 0.000 2.117 363 M HA -0.202 4.276 4.480 -0.004 0.000 0.262 363 M C 1.773 177.984 176.300 -0.148 0.000 1.065 363 M CA 1.427 56.649 55.300 -0.131 0.000 1.114 363 M CB -0.007 32.510 32.600 -0.138 0.000 1.361 363 M HN 0.046 nan 8.290 nan 0.000 0.408 364 L N 0.701 121.819 121.223 -0.174 0.000 2.012 364 L HA -0.190 4.148 4.340 -0.004 0.000 0.210 364 L C 2.395 179.237 176.870 -0.048 0.000 1.073 364 L CA 1.783 56.557 54.840 -0.111 0.000 0.748 364 L CB -1.257 40.732 42.059 -0.117 0.000 0.891 364 L HN 0.453 nan 8.230 nan 0.000 0.431 365 L N -1.155 120.047 121.223 -0.034 0.000 2.027 365 L HA -0.205 4.133 4.340 -0.004 0.000 0.206 365 L C 2.418 179.130 176.870 -0.263 0.000 1.074 365 L CA 1.380 56.174 54.840 -0.078 0.000 0.745 365 L CB -0.198 41.875 42.059 0.023 0.000 0.898 365 L HN 0.308 nan 8.230 nan 0.000 0.433 366 E N -0.379 119.715 120.200 -0.178 0.000 2.047 366 E HA -0.172 4.176 4.350 -0.004 0.000 0.191 366 E C 1.756 178.214 176.600 -0.236 0.000 0.987 366 E CA 0.871 57.161 56.400 -0.183 0.000 0.799 366 E CB 0.110 29.738 29.700 -0.120 0.000 0.752 366 E HN 0.287 nan 8.360 nan 0.000 0.449 367 K N 0.794 121.059 120.400 -0.224 0.000 2.486 367 K HA -0.011 4.307 4.320 -0.004 0.000 0.194 367 K C -0.220 176.165 176.600 -0.357 0.000 1.033 367 K CA 0.252 56.393 56.287 -0.243 0.000 1.004 367 K CB 0.018 32.416 32.500 -0.169 0.000 0.798 367 K HN 0.168 nan 8.250 nan 0.000 0.495 368 E N 0.563 120.493 120.200 -0.451 0.000 2.197 368 E HA -0.217 4.131 4.350 -0.004 0.000 0.184 368 E C -0.765 175.735 176.600 -0.167 0.000 1.439 368 E CA -0.004 56.018 56.400 -0.630 0.000 0.688 368 E CB -1.568 27.703 29.700 -0.715 0.000 1.090 368 E HN 0.250 nan 8.360 nan 0.000 0.341 369 C N 1.335 120.644 119.300 0.014 0.000 2.653 369 C HA 0.019 4.477 4.460 -0.004 0.000 0.421 369 C C 2.280 177.378 174.990 0.179 0.000 1.334 369 C CA 0.163 59.220 59.018 0.064 0.000 1.885 369 C CB 0.645 28.406 27.740 0.035 0.000 2.645 369 C HN 0.727 nan 8.230 nan 0.000 0.601 370 S N 1.147 116.931 115.700 0.140 0.000 2.383 370 S HA -0.113 4.355 4.470 -0.004 0.000 0.229 370 S C 0.677 175.329 174.600 0.088 0.000 1.030 370 S CA 1.070 59.355 58.200 0.142 0.000 1.002 370 S CB -0.714 62.553 63.200 0.112 0.000 0.829 370 S HN 1.082 nan 8.310 nan 0.000 0.467 371 C N -1.111 118.226 119.300 0.062 0.000 3.292 371 C HA 0.793 5.250 4.460 -0.004 0.000 0.338 371 C C -1.342 173.657 174.990 0.015 0.000 1.323 371 C CA -1.552 57.485 59.018 0.031 0.000 1.232 371 C CB 0.614 28.363 27.740 0.015 0.000 1.517 371 C HN 0.404 nan 8.230 nan 0.000 0.470 372 L N 1.975 123.195 121.223 -0.005 0.000 2.307 372 L HA 0.858 5.196 4.340 -0.004 0.000 0.284 372 L C -0.596 176.214 176.870 -0.099 0.000 1.023 372 L CA -0.267 54.554 54.840 -0.032 0.000 0.810 372 L CB 1.684 43.733 42.059 -0.018 0.000 1.231 372 L HN 0.764 nan 8.230 nan 0.000 0.423 373 V N 5.939 125.769 119.914 -0.139 0.000 2.357 373 V HA 0.391 4.509 4.120 -0.004 0.000 0.281 373 V C -0.451 175.437 176.094 -0.345 0.000 1.015 373 V CA -0.715 61.480 62.300 -0.175 0.000 0.827 373 V CB 1.455 33.228 31.823 -0.083 0.000 1.018 373 V HN 0.503 nan 8.190 nan 0.000 0.432 374 V N 6.455 126.090 119.914 -0.465 0.000 2.383 374 V HA 0.338 4.456 4.120 -0.004 0.000 0.275 374 V C 0.835 176.793 176.094 -0.227 0.000 1.036 374 V CA -0.155 61.753 62.300 -0.653 0.000 0.889 374 V CB 1.512 32.703 31.823 -1.053 0.000 0.985 374 V HN 0.767 nan 8.190 nan 0.000 0.459 375 L N 3.099 124.203 121.223 -0.198 0.000 2.554 375 L HA 0.124 4.462 4.340 -0.004 0.000 0.225 375 L C 1.368 178.247 176.870 0.016 0.000 1.104 375 L CA 0.159 54.956 54.840 -0.071 0.000 0.866 375 L CB -0.010 41.884 42.059 -0.275 0.000 1.047 375 L HN 0.813 nan 8.230 nan 0.000 0.468 376 T N -0.827 113.783 114.554 0.093 0.000 2.870 376 T HA 0.228 4.576 4.350 -0.004 0.000 0.300 376 T C 0.608 175.470 174.700 0.270 0.000 0.989 376 T CA -0.560 61.637 62.100 0.161 0.000 1.139 376 T CB 1.111 70.122 68.868 0.238 0.000 0.920 376 T HN 0.232 nan 8.240 nan 0.000 0.537 377 S N 1.582 117.393 115.700 0.184 0.000 2.608 377 S HA 0.178 4.646 4.470 -0.004 0.000 0.261 377 S C 1.183 175.907 174.600 0.207 0.000 1.314 377 S CA -0.482 57.824 58.200 0.178 0.000 0.992 377 S CB 0.898 64.168 63.200 0.116 0.000 0.935 377 S HN 0.818 nan 8.310 nan 0.000 0.564 378 E N 0.704 121.010 120.200 0.176 0.000 2.110 378 E HA -0.135 4.213 4.350 -0.004 0.000 0.193 378 E C 1.235 177.903 176.600 0.114 0.000 0.988 378 E CA 1.803 58.308 56.400 0.175 0.000 0.804 378 E CB -0.563 29.218 29.700 0.135 0.000 0.745 378 E HN 0.804 nan 8.360 nan 0.000 0.458 379 D N -0.635 119.819 120.400 0.090 0.000 2.144 379 D HA -0.135 4.503 4.640 -0.004 0.000 0.200 379 D C 1.776 178.110 176.300 0.056 0.000 0.978 379 D CA 1.089 55.128 54.000 0.066 0.000 0.833 379 D CB -0.050 40.786 40.800 0.060 0.000 0.961 379 D HN 0.261 nan 8.370 nan 0.000 0.470 380 Q N -0.522 119.317 119.800 0.065 0.000 2.123 380 Q HA -0.076 4.262 4.340 -0.004 0.000 0.199 380 Q C 1.977 177.982 176.000 0.009 0.000 0.966 380 Q CA 0.795 56.623 55.803 0.041 0.000 0.845 380 Q CB 0.044 28.809 28.738 0.046 0.000 0.907 380 Q HN 0.269 nan 8.270 nan 0.000 0.439 381 M N -0.012 119.605 119.600 0.029 0.000 2.159 381 M HA -0.178 4.300 4.480 -0.004 0.000 0.263 381 M C 1.301 177.585 176.300 -0.026 0.000 1.063 381 M CA 1.438 56.724 55.300 -0.024 0.000 1.110 381 M CB 0.116 32.758 32.600 0.071 0.000 1.374 381 M HN 0.167 nan 8.290 nan 0.000 0.411 382 Q N -0.833 118.976 119.800 0.015 0.000 2.244 382 Q HA 0.226 4.563 4.340 -0.004 0.000 0.239 382 Q C 0.642 176.647 176.000 0.007 0.000 0.890 382 Q CA -0.150 55.661 55.803 0.012 0.000 0.964 382 Q CB 0.341 29.098 28.738 0.031 0.000 1.076 382 Q HN 0.467 nan 8.270 nan 0.000 0.447 383 A N -0.428 122.390 122.820 -0.004 0.000 2.295 383 A HA 0.122 4.439 4.320 -0.004 0.000 0.193 383 A C 1.049 178.626 177.584 -0.010 0.000 1.512 383 A CA -0.156 51.882 52.037 0.002 0.000 1.103 383 A CB 0.662 19.671 19.000 0.016 0.000 1.331 383 A HN -0.013 nan 8.150 nan 0.000 0.501 384 K N 0.141 120.520 120.400 -0.035 0.000 2.413 384 K HA 0.260 4.578 4.320 -0.004 0.000 0.204 384 K C -0.531 176.014 176.600 -0.091 0.000 1.041 384 K CA -0.022 56.234 56.287 -0.053 0.000 1.082 384 K CB 0.668 33.135 32.500 -0.055 0.000 0.871 384 K HN 0.361 nan 8.250 nan 0.000 0.535 385 Q N 0.747 120.499 119.800 -0.080 0.000 2.453 385 Q HA -0.166 4.171 4.340 -0.004 0.000 0.330 385 Q C -0.804 175.112 176.000 -0.140 0.000 1.417 385 Q CA 0.569 56.323 55.803 -0.081 0.000 0.902 385 Q CB -2.200 26.505 28.738 -0.055 0.000 1.154 385 Q HN 0.321 nan 8.270 nan 0.000 0.395 386 L N 1.613 122.699 121.223 -0.228 0.000 2.305 386 L HA 0.447 4.785 4.340 -0.004 0.000 0.281 386 L C -1.487 175.295 176.870 -0.147 0.000 1.085 386 L CA -2.126 52.456 54.840 -0.430 0.000 0.813 386 L CB 0.385 41.824 42.059 -1.033 0.000 1.157 386 L HN 0.077 nan 8.230 nan 0.000 0.436 387 P HA 0.086 nan 4.420 nan 0.000 0.266 387 P C -2.415 174.984 177.300 0.165 0.000 1.215 387 P CA -1.327 61.844 63.100 0.119 0.000 0.763 387 P CB 0.339 32.102 31.700 0.104 0.000 0.806 388 P HA -0.001 nan 4.420 nan 0.000 0.225 388 P C 0.733 177.699 177.300 -0.558 0.000 1.768 388 P CA -0.327 62.496 63.100 -0.462 0.000 0.943 388 P CB -0.956 30.536 31.700 -0.346 0.000 1.936 389 Y N -0.349 119.744 120.300 -0.345 0.000 2.483 389 Y HA -0.087 4.461 4.550 -0.004 0.000 0.291 389 Y C 1.380 177.188 175.900 -0.155 0.000 1.143 389 Y CA 0.318 58.176 58.100 -0.402 0.000 1.289 389 Y CB -1.531 36.786 38.460 -0.238 0.000 0.983 389 Y HN 0.026 nan 8.280 nan 0.000 0.556 390 F N -1.063 118.434 119.950 -0.756 0.000 2.693 390 F HA 0.496 5.021 4.527 -0.004 0.000 0.303 390 F C 1.577 177.063 175.800 -0.524 0.000 1.097 390 F CA -0.920 56.717 58.000 -0.605 0.000 1.330 390 F CB -0.255 38.233 39.000 -0.854 0.000 1.067 390 F HN -0.183 nan 8.300 nan 0.000 0.565 391 R N 0.738 120.857 120.500 -0.634 0.000 2.056 391 R HA 0.337 4.675 4.340 -0.004 0.000 0.215 391 R C 1.832 178.114 176.300 -0.030 0.000 1.205 391 R CA 0.685 56.548 56.100 -0.395 0.000 1.020 391 R CB -0.661 29.420 30.300 -0.365 0.000 0.911 391 R HN 0.416 nan 8.270 nan 0.000 0.451 392 G N -0.286 108.561 108.800 0.078 0.000 3.022 392 G HA2 0.228 4.186 3.960 -0.004 0.000 0.157 392 G HA3 0.228 4.186 3.960 -0.004 0.000 0.157 392 G C -0.717 174.164 174.900 -0.030 0.000 1.468 392 G CA -0.335 44.755 45.100 -0.016 0.000 1.058 392 G HN 0.153 nan 8.290 nan 0.000 0.581 393 S N -0.601 114.945 115.700 -0.257 0.000 2.449 393 S HA 0.694 5.162 4.470 -0.004 0.000 0.310 393 S C -1.665 172.624 174.600 -0.518 0.000 1.096 393 S CA -0.165 57.894 58.200 -0.234 0.000 1.095 393 S CB 1.037 64.183 63.200 -0.089 0.000 1.007 393 S HN 0.373 nan 8.310 nan 0.000 0.474 394 Y N 0.065 120.107 120.300 -0.431 0.000 2.588 394 Y HA 0.495 5.042 4.550 -0.004 0.000 0.343 394 Y C 0.116 175.568 175.900 -0.747 0.000 1.065 394 Y CA -0.940 56.798 58.100 -0.604 0.000 1.038 394 Y CB 1.999 39.891 38.460 -0.947 0.000 1.297 394 Y HN 0.404 nan 8.280 nan 0.000 0.467 395 T N 3.081 117.367 114.554 -0.446 0.000 2.833 395 T HA 0.474 4.822 4.350 -0.004 0.000 0.297 395 T C -1.161 173.364 174.700 -0.291 0.000 1.015 395 T CA -0.497 61.463 62.100 -0.233 0.000 0.963 395 T CB -0.298 68.584 68.868 0.023 0.000 0.955 395 T HN 0.348 nan 8.240 nan 0.000 0.449 396 F N 3.080 123.076 119.950 0.077 0.000 2.310 396 F HA 0.512 5.037 4.527 -0.004 0.000 0.365 396 F C 1.435 177.259 175.800 0.040 0.000 1.080 396 F CA -0.417 57.608 58.000 0.042 0.000 1.187 396 F CB 0.653 39.654 39.000 0.002 0.000 1.465 396 F HN 0.909 nan 8.300 nan 0.000 0.496 397 G N 2.527 111.438 108.800 0.185 0.000 2.543 397 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.286 397 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.286 397 G C 0.830 175.797 174.900 0.112 0.000 1.153 397 G CA 0.428 45.605 45.100 0.129 0.000 0.968 397 G HN 0.565 nan 8.290 nan 0.000 0.544 398 E N -0.067 120.194 120.200 0.103 0.000 2.489 398 E HA 0.335 4.683 4.350 -0.004 0.000 0.193 398 E C 0.339 177.002 176.600 0.105 0.000 1.057 398 E CA 0.308 56.763 56.400 0.092 0.000 0.866 398 E CB 0.604 30.349 29.700 0.076 0.000 0.916 398 E HN 0.290 nan 8.360 nan 0.000 0.500 399 V N 1.138 121.130 119.914 0.130 0.000 2.459 399 V HA 0.229 4.347 4.120 -0.004 0.000 0.295 399 V C -0.640 175.554 176.094 0.166 0.000 1.029 399 V CA -0.884 61.505 62.300 0.147 0.000 0.874 399 V CB 1.341 33.252 31.823 0.146 0.000 0.985 399 V HN 0.149 nan 8.190 nan 0.000 0.438 400 H N 2.057 121.173 119.070 0.077 0.000 2.492 400 H HA 0.696 5.250 4.556 -0.004 0.000 0.345 400 H C -0.442 174.938 175.328 0.086 0.000 1.136 400 H CA -0.057 56.019 56.048 0.047 0.000 1.202 400 H CB 1.896 31.673 29.762 0.025 0.000 1.524 400 H HN 0.706 nan 8.280 nan 0.000 0.506 401 T N 3.681 117.898 114.554 -0.561 0.000 2.881 401 T HA 0.338 4.685 4.350 -0.004 0.000 0.290 401 T C -1.402 173.145 174.700 -0.255 0.000 1.000 401 T CA -0.882 61.105 62.100 -0.187 0.000 0.978 401 T CB 0.432 69.342 68.868 0.070 0.000 0.997 401 T HN 0.740 nan 8.240 nan 0.000 0.443 402 N N 2.455 121.158 118.700 0.006 0.000 2.504 402 N HA 0.453 5.191 4.740 -0.004 0.000 0.280 402 N C -1.552 174.017 175.510 0.098 0.000 1.052 402 N CA -0.448 52.645 53.050 0.072 0.000 0.887 402 N CB 1.945 40.532 38.487 0.166 0.000 1.323 402 N HN 0.433 nan 8.380 nan 0.000 0.509 403 S N 2.927 118.690 115.700 0.105 0.000 2.530 403 S HA 0.359 4.827 4.470 -0.004 0.000 0.322 403 S C -1.071 173.655 174.600 0.210 0.000 1.085 403 S CA -0.767 57.521 58.200 0.147 0.000 1.096 403 S CB 0.259 63.521 63.200 0.103 0.000 0.988 403 S HN 0.575 nan 8.310 nan 0.000 0.466 404 Q N 3.607 123.537 119.800 0.216 0.000 2.293 404 Q HA 0.449 4.786 4.340 -0.004 0.000 0.261 404 Q C -0.500 175.621 176.000 0.200 0.000 0.960 404 Q CA -1.014 54.905 55.803 0.194 0.000 0.882 404 Q CB 1.491 30.291 28.738 0.102 0.000 1.275 404 Q HN 0.620 nan 8.270 nan 0.000 0.445 405 K N 1.957 122.425 120.400 0.114 0.000 2.469 405 K HA 0.081 4.399 4.320 -0.004 0.000 0.274 405 K C -0.903 175.606 176.600 -0.151 0.000 0.983 405 K CA -0.268 55.853 56.287 -0.276 0.000 0.974 405 K CB 0.689 32.987 32.500 -0.337 0.000 0.913 405 K HN 0.580 nan 8.250 nan 0.000 0.493 406 V N 5.211 125.009 119.914 -0.193 0.000 2.240 406 V HA -0.023 4.095 4.120 -0.004 0.000 0.265 406 V C 1.330 177.368 176.094 -0.094 0.000 1.073 406 V CA 0.039 62.285 62.300 -0.091 0.000 0.857 406 V CB 0.111 31.902 31.823 -0.054 0.000 1.114 406 V HN 1.026 nan 8.190 nan 0.000 0.469 407 S N 2.675 118.330 115.700 -0.075 0.000 2.381 407 S HA -0.309 4.159 4.470 -0.004 0.000 0.230 407 S C 2.190 176.767 174.600 -0.039 0.000 1.052 407 S CA 2.219 60.385 58.200 -0.056 0.000 1.068 407 S CB -0.497 62.682 63.200 -0.035 0.000 0.918 407 S HN 0.700 nan 8.310 nan 0.000 0.448 408 S N 1.885 117.569 115.700 -0.027 0.000 2.387 408 S HA 0.007 4.475 4.470 -0.004 0.000 0.230 408 S C 1.743 176.337 174.600 -0.010 0.000 1.035 408 S CA 1.305 59.496 58.200 -0.015 0.000 1.014 408 S CB -0.747 62.448 63.200 -0.009 0.000 0.836 408 S HN 0.917 nan 8.310 nan 0.000 0.466 409 A N -0.539 122.269 122.820 -0.019 0.000 2.348 409 A HA 0.485 4.803 4.320 -0.004 0.000 0.224 409 A C 1.559 179.134 177.584 -0.014 0.000 1.227 409 A CA 0.267 52.300 52.037 -0.007 0.000 0.885 409 A CB 0.170 19.166 19.000 -0.007 0.000 0.933 409 A HN 0.419 nan 8.150 nan 0.000 0.506 410 S N -0.508 115.168 115.700 -0.040 0.000 2.593 410 S HA 0.073 4.541 4.470 -0.004 0.000 0.236 410 S C 1.432 176.017 174.600 -0.025 0.000 0.991 410 S CA -0.052 58.118 58.200 -0.050 0.000 0.963 410 S CB 0.371 63.497 63.200 -0.123 0.000 0.865 410 S HN 0.503 nan 8.310 nan 0.000 0.488 411 Q N 2.543 122.336 119.800 -0.012 0.000 2.083 411 Q HA 0.163 4.501 4.340 -0.004 0.000 0.198 411 Q C 1.227 177.227 176.000 0.000 0.000 0.969 411 Q CA 0.866 56.665 55.803 -0.007 0.000 0.838 411 Q CB -0.895 27.840 28.738 -0.005 0.000 0.900 411 Q HN 0.534 nan 8.270 nan 0.000 0.436 412 G N 0.733 109.540 108.800 0.013 0.000 2.464 412 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.231 412 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.231 412 G C -0.609 174.298 174.900 0.010 0.000 1.267 412 G CA -0.233 44.875 45.100 0.014 0.000 0.863 412 G HN 0.268 nan 8.290 nan 0.000 0.559 413 E N 0.616 120.815 120.200 -0.001 0.000 2.110 413 E HA 0.477 4.824 4.350 -0.004 0.000 0.300 413 E C 0.826 177.429 176.600 0.005 0.000 1.278 413 E CA 0.658 57.057 56.400 -0.002 0.000 1.365 413 E CB -0.340 29.355 29.700 -0.010 0.000 1.283 413 E HN 0.610 nan 8.360 nan 0.000 0.490 414 A N 2.842 125.674 122.820 0.020 0.000 2.263 414 A HA 0.211 4.529 4.320 -0.004 0.000 0.150 414 A C -0.063 177.546 177.584 0.042 0.000 1.963 414 A CA -0.261 51.797 52.037 0.034 0.000 1.452 414 A CB 0.090 19.123 19.000 0.055 0.000 1.568 414 A HN 0.275 nan 8.150 nan 0.000 0.323 415 I N 1.341 121.941 120.570 0.049 0.000 2.619 415 I HA 0.458 4.626 4.170 -0.004 0.000 0.292 415 I C -1.901 174.234 176.117 0.030 0.000 1.100 415 I CA -0.727 60.600 61.300 0.045 0.000 1.043 415 I CB 2.332 40.377 38.000 0.075 0.000 1.239 415 I HN -0.019 nan 8.210 nan 0.000 0.420 416 D N 4.999 125.431 120.400 0.053 0.000 2.408 416 D HA 0.290 4.928 4.640 -0.004 0.000 0.243 416 D C -0.873 175.475 176.300 0.081 0.000 1.075 416 D CA -0.237 53.787 54.000 0.040 0.000 0.832 416 D CB 2.284 43.180 40.800 0.159 0.000 1.162 416 D HN 0.444 nan 8.370 nan 0.000 0.515 417 Q N 2.330 122.089 119.800 -0.067 0.000 2.312 417 Q HA 0.451 4.789 4.340 -0.004 0.000 0.263 417 Q C -1.432 174.495 176.000 -0.121 0.000 0.995 417 Q CA -0.586 55.225 55.803 0.014 0.000 0.853 417 Q CB 1.237 29.978 28.738 0.005 0.000 1.300 417 Q HN 0.353 nan 8.270 nan 0.000 0.448 418 Y N 0.796 121.138 120.300 0.069 0.000 2.662 418 Y HA 0.438 4.986 4.550 -0.003 0.000 0.335 418 Y C -0.158 175.768 175.900 0.043 0.000 1.066 418 Y CA -1.092 57.053 58.100 0.075 0.000 1.116 418 Y CB 1.873 40.406 38.460 0.123 0.000 1.308 418 Y HN 0.588 nan 8.280 nan 0.000 0.502 419 N N 1.693 120.526 118.700 0.222 0.000 2.491 419 N HA 0.323 5.060 4.740 -0.004 0.000 0.274 419 N C -1.728 173.853 175.510 0.119 0.000 1.023 419 N CA -0.349 52.768 53.050 0.113 0.000 0.902 419 N CB 1.068 39.593 38.487 0.063 0.000 1.267 419 N HN 0.645 nan 8.380 nan 0.000 0.503 420 M N 3.193 122.842 119.600 0.082 0.000 2.088 420 M HA 0.243 4.721 4.480 -0.004 0.000 0.346 420 M C -0.992 175.333 176.300 0.042 0.000 1.111 420 M CA -0.355 54.993 55.300 0.080 0.000 1.017 420 M CB 0.666 33.321 32.600 0.090 0.000 1.568 420 M HN 0.306 nan 8.290 nan 0.000 0.445 421 Q N 5.496 125.336 119.800 0.067 0.000 2.360 421 Q HA 0.491 4.829 4.340 -0.004 0.000 0.254 421 Q C -1.329 174.738 176.000 0.111 0.000 0.975 421 Q CA -0.286 55.558 55.803 0.068 0.000 0.912 421 Q CB 1.491 30.276 28.738 0.078 0.000 1.212 421 Q HN 0.716 nan 8.270 nan 0.000 0.452 422 L N 1.393 122.689 121.223 0.120 0.000 2.325 422 L HA 0.568 4.906 4.340 -0.004 0.000 0.279 422 L C -0.120 176.848 176.870 0.163 0.000 1.054 422 L CA -0.523 54.409 54.840 0.153 0.000 0.804 422 L CB 1.618 43.780 42.059 0.172 0.000 1.200 422 L HN 0.509 nan 8.230 nan 0.000 0.436 423 S N 1.238 117.043 115.700 0.174 0.000 2.538 423 S HA 0.561 5.029 4.470 -0.004 0.000 0.288 423 S C -1.252 173.429 174.600 0.135 0.000 1.108 423 S CA -0.592 57.698 58.200 0.150 0.000 0.971 423 S CB 1.991 65.282 63.200 0.152 0.000 1.041 423 S HN 0.708 nan 8.310 nan 0.000 0.483 424 C N 3.050 122.410 119.300 0.099 0.000 2.887 424 C HA 0.637 5.095 4.460 -0.004 0.000 0.379 424 C C 0.911 175.937 174.990 0.061 0.000 1.064 424 C CA 0.679 59.746 59.018 0.082 0.000 1.282 424 C CB -0.680 27.104 27.740 0.073 0.000 1.749 424 C HN 1.440 nan 8.230 nan 0.000 0.489 425 G N 5.300 114.132 108.800 0.055 0.000 2.583 425 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.292 425 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.292 425 G C 0.569 175.493 174.900 0.040 0.000 1.203 425 G CA 0.822 45.948 45.100 0.043 0.000 0.987 425 G HN 0.859 nan 8.290 nan 0.000 0.554 426 E N 1.295 121.517 120.200 0.036 0.000 2.489 426 E HA 0.085 4.433 4.350 -0.004 0.000 0.193 426 E C 0.655 177.281 176.600 0.042 0.000 1.057 426 E CA 0.335 56.756 56.400 0.035 0.000 0.866 426 E CB 0.070 29.788 29.700 0.029 0.000 0.916 426 E HN 0.404 nan 8.360 nan 0.000 0.500 427 K N 1.577 122.006 120.400 0.047 0.000 2.143 427 K HA 0.377 4.694 4.320 -0.004 0.000 0.272 427 K C 0.111 176.761 176.600 0.084 0.000 1.001 427 K CA -0.429 55.893 56.287 0.058 0.000 0.915 427 K CB 1.310 33.836 32.500 0.044 0.000 1.047 427 K HN -0.150 nan 8.250 nan 0.000 0.458 428 R N 1.843 122.408 120.500 0.108 0.000 2.771 428 R HA 0.438 4.776 4.340 -0.004 0.000 0.274 428 R C -1.471 174.967 176.300 0.230 0.000 0.987 428 R CA -1.006 55.177 56.100 0.138 0.000 0.908 428 R CB 1.673 32.035 30.300 0.102 0.000 1.213 428 R HN 0.704 nan 8.270 nan 0.000 0.468 429 Y N -0.345 119.985 120.300 0.049 0.000 2.357 429 Y HA 0.205 4.753 4.550 -0.004 0.000 0.319 429 Y C -1.544 174.388 175.900 0.053 0.000 1.225 429 Y CA -0.230 57.898 58.100 0.046 0.000 1.095 429 Y CB 2.026 40.507 38.460 0.034 0.000 1.302 429 Y HN 0.548 nan 8.280 nan 0.000 0.429 430 T N 7.700 121.962 114.554 -0.488 0.000 2.758 430 T HA 0.569 4.917 4.350 -0.004 0.000 0.285 430 T C -0.893 173.438 174.700 -0.614 0.000 0.981 430 T CA -0.371 61.502 62.100 -0.378 0.000 0.965 430 T CB 0.562 69.322 68.868 -0.180 0.000 0.927 430 T HN 0.575 nan 8.240 nan 0.000 0.448 431 I N 6.067 126.424 120.570 -0.355 0.000 2.436 431 I HA 0.485 4.652 4.170 -0.004 0.000 0.289 431 I C -2.444 173.632 176.117 -0.068 0.000 1.010 431 I CA -3.097 58.063 61.300 -0.233 0.000 1.098 431 I CB 2.431 40.384 38.000 -0.079 0.000 1.266 431 I HN 0.351 nan 8.210 nan 0.000 0.434 432 P HA 0.111 nan 4.420 nan 0.000 0.272 432 P C -1.127 176.192 177.300 0.032 0.000 1.223 432 P CA -0.079 63.028 63.100 0.013 0.000 0.784 432 P CB 1.511 33.214 31.700 0.005 0.000 0.923 433 V N 3.639 123.600 119.914 0.079 0.000 2.540 433 V HA 0.373 4.491 4.120 -0.004 0.000 0.302 433 V C 0.259 176.409 176.094 0.093 0.000 1.035 433 V CA -0.663 61.670 62.300 0.056 0.000 0.873 433 V CB 1.764 33.627 31.823 0.067 0.000 0.992 433 V HN 0.389 nan 8.190 nan 0.000 0.428 434 L N 4.395 125.622 121.223 0.008 0.000 2.316 434 L HA 0.519 4.857 4.340 -0.004 0.000 0.280 434 L C -0.377 176.508 176.870 0.025 0.000 1.006 434 L CA -0.364 54.498 54.840 0.038 0.000 0.836 434 L CB 1.221 43.280 42.059 0.000 0.000 1.221 434 L HN 0.729 nan 8.230 nan 0.000 0.418 435 H N 3.727 122.789 119.070 -0.014 0.000 2.581 435 H HA 0.440 4.994 4.556 -0.003 0.000 0.308 435 H C -1.080 174.273 175.328 0.042 0.000 1.040 435 H CA -0.881 55.131 56.048 -0.060 0.000 1.231 435 H CB 1.500 31.308 29.762 0.077 0.000 1.396 435 H HN 0.290 nan 8.280 nan 0.000 0.467 436 V N 6.903 126.897 119.914 0.134 0.000 2.461 436 V HA 0.048 4.165 4.120 -0.004 0.000 0.275 436 V C 0.839 176.906 176.094 -0.044 0.000 1.047 436 V CA -0.111 62.232 62.300 0.071 0.000 0.955 436 V CB 1.384 33.332 31.823 0.209 0.000 0.988 436 V HN 0.882 nan 8.190 nan 0.000 0.471 437 K N 2.862 123.208 120.400 -0.090 0.000 2.367 437 K HA 0.106 4.424 4.320 -0.004 0.000 0.195 437 K C 0.887 177.509 176.600 0.037 0.000 1.060 437 K CA 0.179 56.410 56.287 -0.095 0.000 1.022 437 K CB 0.294 32.710 32.500 -0.140 0.000 0.894 437 K HN 0.780 nan 8.250 nan 0.000 0.540 438 N N -0.230 118.517 118.700 0.078 0.000 2.279 438 N HA -0.054 4.684 4.740 -0.004 0.000 0.226 438 N C -0.676 174.938 175.510 0.173 0.000 1.126 438 N CA -0.229 52.878 53.050 0.094 0.000 0.846 438 N CB 0.014 38.527 38.487 0.044 0.000 1.050 438 N HN 0.078 nan 8.380 nan 0.000 0.502 439 W N 4.153 125.463 121.300 0.016 0.000 2.347 439 W HA 0.466 5.125 4.660 -0.002 0.000 0.321 439 W C -2.576 173.959 176.519 0.027 0.000 0.971 439 W CA -2.788 54.571 57.345 0.023 0.000 1.508 439 W CB 0.687 30.160 29.460 0.022 0.000 1.299 439 W HN -0.023 nan 8.180 nan 0.000 0.399 440 P HA -0.036 nan 4.420 nan 0.000 0.268 440 P C 0.017 177.422 177.300 0.175 0.000 1.204 440 P CA 0.183 63.416 63.100 0.221 0.000 0.768 440 P CB 1.251 33.060 31.700 0.182 0.000 0.842 441 D N 2.250 122.672 120.400 0.037 0.000 2.449 441 D HA -0.113 4.525 4.640 -0.004 0.000 0.236 441 D C 0.859 177.152 176.300 -0.010 0.000 1.149 441 D CA 0.672 54.595 54.000 -0.128 0.000 0.878 441 D CB 0.013 40.685 40.800 -0.213 0.000 1.198 441 D HN 0.462 nan 8.370 nan 0.000 0.446 442 H N 0.182 119.264 119.070 0.019 0.000 3.047 442 H HA -0.191 4.363 4.556 -0.004 0.000 0.263 442 H C -0.416 174.975 175.328 0.105 0.000 1.168 442 H CA 1.239 57.316 56.048 0.048 0.000 1.152 442 H CB -1.551 28.230 29.762 0.031 0.000 1.278 442 H HN 0.592 nan 8.280 nan 0.000 0.339 443 Q N -0.292 119.658 119.800 0.251 0.000 2.501 443 Q HA 0.476 4.814 4.340 -0.004 0.000 0.288 443 Q C -2.633 173.611 176.000 0.406 0.000 1.051 443 Q CA -1.855 54.109 55.803 0.269 0.000 0.788 443 Q CB 3.458 32.325 28.738 0.217 0.000 1.469 443 Q HN 0.003 nan 8.270 nan 0.000 0.416 444 P HA 0.218 nan 4.420 nan 0.000 0.279 444 P C -0.567 176.671 177.300 -0.105 0.000 1.276 444 P CA -0.457 62.730 63.100 0.146 0.000 0.801 444 P CB 0.969 32.705 31.700 0.061 0.000 1.127 445 L N 1.330 122.270 121.223 -0.472 0.000 2.452 445 L HA 0.076 4.414 4.340 -0.004 0.000 0.267 445 L C -0.985 175.752 176.870 -0.221 0.000 1.188 445 L CA -1.432 53.099 54.840 -0.515 0.000 0.821 445 L CB -0.291 41.363 42.059 -0.675 0.000 1.102 445 L HN 0.299 nan 8.230 nan 0.000 0.470 446 P HA -0.160 nan 4.420 nan 0.000 0.218 446 P C -0.233 177.017 177.300 -0.083 0.000 1.154 446 P CA 1.239 64.290 63.100 -0.082 0.000 0.872 446 P CB 0.174 31.834 31.700 -0.066 0.000 0.790 447 S N -4.909 110.726 115.700 -0.107 0.000 2.569 447 S HA 0.354 4.822 4.470 -0.004 0.000 0.280 447 S C 0.849 175.384 174.600 -0.108 0.000 1.111 447 S CA -0.579 57.566 58.200 -0.091 0.000 0.887 447 S CB 1.182 64.337 63.200 -0.076 0.000 1.095 447 S HN -0.178 nan 8.310 nan 0.000 0.476 448 T N 1.383 115.885 114.554 -0.087 0.000 2.881 448 T HA -0.089 4.259 4.350 -0.004 0.000 0.270 448 T C 0.954 175.608 174.700 -0.077 0.000 1.068 448 T CA 1.640 63.688 62.100 -0.088 0.000 1.131 448 T CB -0.521 68.305 68.868 -0.069 0.000 0.871 448 T HN 0.672 nan 8.240 nan 0.000 0.479 449 D N 1.138 121.500 120.400 -0.065 0.000 2.178 449 D HA -0.064 4.574 4.640 -0.004 0.000 0.202 449 D C 2.238 178.525 176.300 -0.020 0.000 0.974 449 D CA 0.864 54.838 54.000 -0.043 0.000 0.841 449 D CB -0.059 40.709 40.800 -0.054 0.000 0.953 449 D HN 0.496 nan 8.370 nan 0.000 0.478 450 Q N 0.018 119.785 119.800 -0.054 0.000 2.172 450 Q HA -0.100 4.238 4.340 -0.004 0.000 0.200 450 Q C 2.179 178.156 176.000 -0.038 0.000 0.964 450 Q CA 0.388 56.178 55.803 -0.022 0.000 0.855 450 Q CB 0.067 28.750 28.738 -0.091 0.000 0.918 450 Q HN 0.167 nan 8.270 nan 0.000 0.444 451 L N 1.167 122.314 121.223 -0.128 0.000 2.005 451 L HA -0.171 4.167 4.340 -0.004 0.000 0.207 451 L C 2.215 179.052 176.870 -0.056 0.000 1.072 451 L CA 1.941 56.684 54.840 -0.161 0.000 0.744 451 L CB -0.501 41.446 42.059 -0.187 0.000 0.895 451 L HN 0.167 nan 8.230 nan 0.000 0.433 452 E N -1.727 118.458 120.200 -0.025 0.000 2.085 452 E HA -0.330 4.018 4.350 -0.004 0.000 0.194 452 E C 2.250 178.877 176.600 0.045 0.000 0.994 452 E CA 1.627 58.029 56.400 0.004 0.000 0.801 452 E CB -0.406 29.297 29.700 0.004 0.000 0.743 452 E HN 0.595 nan 8.360 nan 0.000 0.453 453 Y N 1.053 121.320 120.300 -0.055 0.000 2.145 453 Y HA -0.206 4.341 4.550 -0.003 0.000 0.286 453 Y C 2.024 177.907 175.900 -0.028 0.000 1.145 453 Y CA 1.610 59.686 58.100 -0.040 0.000 1.148 453 Y CB -0.467 37.965 38.460 -0.048 0.000 0.981 453 Y HN 0.074 nan 8.280 nan 0.000 0.507 454 L N -0.395 120.773 121.223 -0.091 0.000 2.012 454 L HA -0.276 4.062 4.340 -0.004 0.000 0.210 454 L C 2.680 179.475 176.870 -0.124 0.000 1.073 454 L CA 1.537 56.291 54.840 -0.143 0.000 0.748 454 L CB -0.850 41.188 42.059 -0.035 0.000 0.891 454 L HN 0.389 nan 8.230 nan 0.000 0.431 455 A N -0.534 122.249 122.820 -0.062 0.000 1.908 455 A HA -0.268 4.049 4.320 -0.004 0.000 0.218 455 A C 1.898 179.446 177.584 -0.060 0.000 1.181 455 A CA 2.102 54.119 52.037 -0.033 0.000 0.627 455 A CB -0.604 18.391 19.000 -0.009 0.000 0.818 455 A HN 0.448 nan 8.150 nan 0.000 0.445 456 D N -0.514 119.830 120.400 -0.093 0.000 2.084 456 D HA -0.127 4.511 4.640 -0.004 0.000 0.194 456 D C 2.194 178.413 176.300 -0.136 0.000 0.990 456 D CA 1.213 55.157 54.000 -0.093 0.000 0.826 456 D CB -0.384 40.373 40.800 -0.071 0.000 0.971 456 D HN 0.419 nan 8.370 nan 0.000 0.453 457 R N 0.448 120.789 120.500 -0.264 0.000 2.127 457 R HA -0.074 4.263 4.340 -0.004 0.000 0.238 457 R C 2.353 178.579 176.300 -0.123 0.000 1.134 457 R CA 0.524 56.483 56.100 -0.234 0.000 0.975 457 R CB -0.245 29.826 30.300 -0.381 0.000 0.865 457 R HN 0.124 nan 8.270 nan 0.000 0.447 458 V N 0.992 120.847 119.914 -0.098 0.000 2.379 458 V HA -0.192 3.926 4.120 -0.004 0.000 0.245 458 V C 2.164 178.244 176.094 -0.023 0.000 1.044 458 V CA 1.554 63.828 62.300 -0.044 0.000 1.036 458 V CB -0.320 31.492 31.823 -0.020 0.000 0.664 458 V HN 0.123 nan 8.190 nan 0.000 0.453 459 K N 0.876 121.261 120.400 -0.024 0.000 2.217 459 K HA -0.012 4.306 4.320 -0.004 0.000 0.202 459 K C 0.916 177.511 176.600 -0.008 0.000 1.051 459 K CA 0.836 57.120 56.287 -0.005 0.000 0.952 459 K CB -0.163 32.336 32.500 -0.002 0.000 0.736 459 K HN 0.406 nan 8.250 nan 0.000 0.453 460 N N 0.393 119.078 118.700 -0.026 0.000 3.131 460 N HA 0.056 4.794 4.740 -0.004 0.000 0.312 460 N C -0.457 175.041 175.510 -0.020 0.000 1.433 460 N CA 0.287 53.325 53.050 -0.020 0.000 1.141 460 N CB 1.060 39.532 38.487 -0.026 0.000 1.431 460 N HN 0.229 nan 8.380 nan 0.000 0.523 461 S N -1.922 113.773 115.700 -0.009 0.000 2.661 461 S HA 0.197 4.665 4.470 -0.004 0.000 0.275 461 S C 0.860 175.464 174.600 0.007 0.000 1.075 461 S CA -0.279 57.918 58.200 -0.005 0.000 1.251 461 S CB 0.586 63.780 63.200 -0.010 0.000 1.167 461 S HN 0.335 nan 8.310 nan 0.000 0.648 462 N N 1.506 120.216 118.700 0.017 0.000 2.539 462 N HA -0.028 4.710 4.740 -0.004 0.000 0.326 462 N C -0.534 174.998 175.510 0.037 0.000 0.622 462 N CA 0.802 53.872 53.050 0.033 0.000 1.237 462 N CB -0.309 38.211 38.487 0.056 0.000 1.806 462 N HN 0.251 nan 8.380 nan 0.000 1.552 463 Q N 0.282 120.107 119.800 0.043 0.000 2.405 463 Q HA -0.299 4.039 4.340 -0.004 0.000 0.265 463 Q C -0.862 175.159 176.000 0.036 0.000 1.096 463 Q CA 1.195 57.022 55.803 0.040 0.000 0.982 463 Q CB -2.568 26.186 28.738 0.025 0.000 1.426 463 Q HN 0.402 nan 8.270 nan 0.000 0.527 464 N N 0.729 119.455 118.700 0.044 0.000 2.332 464 N HA 0.651 5.389 4.740 -0.004 0.000 0.285 464 N C 0.231 175.725 175.510 -0.026 0.000 1.292 464 N CA 1.285 54.329 53.050 -0.010 0.000 0.947 464 N CB 0.307 38.777 38.487 -0.028 0.000 1.084 464 N HN 0.682 nan 8.380 nan 0.000 0.529 465 G N -1.877 106.800 108.800 -0.205 0.000 2.907 465 G HA2 0.321 4.278 3.960 -0.004 0.000 0.686 465 G HA3 0.321 4.278 3.960 -0.004 0.000 0.686 465 G C -0.949 173.910 174.900 -0.069 0.000 1.115 465 G CA -0.323 44.688 45.100 -0.147 0.000 0.760 465 G HN 0.633 nan 8.290 nan 0.000 0.620 466 A N 4.082 126.871 122.820 -0.051 0.000 2.290 466 A HA 0.894 5.212 4.320 -0.004 0.000 0.310 466 A C -1.585 176.005 177.584 0.011 0.000 1.202 466 A CA -1.418 50.606 52.037 -0.021 0.000 0.837 466 A CB 0.711 19.695 19.000 -0.026 0.000 1.139 466 A HN 0.629 nan 8.150 nan 0.000 0.509 467 P HA 0.176 nan 4.420 nan 0.000 0.265 467 P C 1.088 178.400 177.300 0.019 0.000 1.187 467 P CA 1.922 65.034 63.100 0.020 0.000 0.766 467 P CB 0.513 32.222 31.700 0.016 0.000 0.820 468 G N 2.223 111.036 108.800 0.022 0.000 2.233 468 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.270 468 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.270 468 G C 0.237 175.149 174.900 0.020 0.000 1.011 468 G CA 0.305 45.416 45.100 0.018 0.000 0.762 468 G HN 0.797 nan 8.290 nan 0.000 0.511 469 R N -0.699 119.818 120.500 0.028 0.000 2.623 469 R HA 0.529 4.867 4.340 -0.004 0.000 0.271 469 R C 1.508 177.826 176.300 0.029 0.000 1.043 469 R CA 0.378 56.497 56.100 0.032 0.000 1.083 469 R CB 0.621 30.952 30.300 0.051 0.000 0.974 469 R HN 0.206 nan 8.270 nan 0.000 0.436 470 S N 1.738 117.452 115.700 0.024 0.000 2.382 470 S HA -0.109 4.359 4.470 -0.004 0.000 0.228 470 S C 0.564 175.175 174.600 0.017 0.000 1.027 470 S CA 1.254 59.464 58.200 0.017 0.000 0.991 470 S CB -0.059 63.148 63.200 0.012 0.000 0.823 470 S HN 0.704 nan 8.310 nan 0.000 0.469 471 S N 2.006 117.722 115.700 0.026 0.000 3.965 471 S HA 0.189 4.657 4.470 -0.004 0.000 0.195 471 S C 1.055 175.674 174.600 0.030 0.000 1.449 471 S CA 0.083 58.294 58.200 0.018 0.000 0.965 471 S CB 0.532 63.742 63.200 0.017 0.000 1.459 471 S HN 0.655 nan 8.310 nan 0.000 0.476 472 S N 0.489 116.205 115.700 0.026 0.000 2.537 472 S HA -0.123 4.345 4.470 -0.004 0.000 0.240 472 S C 1.257 175.869 174.600 0.021 0.000 0.981 472 S CA 0.536 58.757 58.200 0.035 0.000 0.948 472 S CB -0.086 63.131 63.200 0.029 0.000 0.759 472 S HN 0.614 nan 8.310 nan 0.000 0.531 473 D N 1.340 121.738 120.400 -0.004 0.000 2.347 473 D HA 0.060 4.697 4.640 -0.004 0.000 0.213 473 D C 0.221 176.476 176.300 -0.076 0.000 0.985 473 D CA 0.508 54.488 54.000 -0.033 0.000 0.879 473 D CB 0.258 41.032 40.800 -0.043 0.000 0.919 473 D HN 0.507 nan 8.370 nan 0.000 0.526 474 K N -0.166 120.175 120.400 -0.099 0.000 2.123 474 K HA 0.238 4.556 4.320 -0.004 0.000 0.248 474 K C -0.030 176.419 176.600 -0.253 0.000 0.969 474 K CA -0.673 55.431 56.287 -0.305 0.000 0.882 474 K CB 1.183 33.382 32.500 -0.501 0.000 1.080 474 K HN 0.067 nan 8.250 nan 0.000 0.441 475 H N -0.394 118.677 119.070 0.002 0.000 2.839 475 H HA -0.167 4.387 4.556 -0.004 0.000 0.298 475 H C -0.870 174.478 175.328 0.035 0.000 1.224 475 H CA 0.474 56.543 56.048 0.034 0.000 1.144 475 H CB -2.058 27.724 29.762 0.034 0.000 1.372 475 H HN 0.367 nan 8.280 nan 0.000 0.408 476 L N 1.183 122.435 121.223 0.048 0.000 2.333 476 L HA 0.516 4.854 4.340 -0.004 0.000 0.269 476 L C -1.912 174.978 176.870 0.033 0.000 1.010 476 L CA -1.969 52.898 54.840 0.046 0.000 0.818 476 L CB 2.099 44.170 42.059 0.020 0.000 1.306 476 L HN -0.167 nan 8.230 nan 0.000 0.430 477 P HA 0.087 nan 4.420 nan 0.000 0.275 477 P C -1.046 176.256 177.300 0.004 0.000 1.227 477 P CA -0.373 62.740 63.100 0.021 0.000 0.781 477 P CB 1.185 32.897 31.700 0.020 0.000 0.906 478 M N 4.698 124.301 119.600 0.006 0.000 2.113 478 M HA 0.371 4.849 4.480 -0.004 0.000 0.352 478 M C -1.004 175.304 176.300 0.013 0.000 1.170 478 M CA -0.856 54.452 55.300 0.013 0.000 1.053 478 M CB -0.550 32.063 32.600 0.022 0.000 1.601 478 M HN 0.300 nan 8.290 nan 0.000 0.459 479 I N 6.072 126.645 120.570 0.005 0.000 2.530 479 I HA 0.497 4.665 4.170 -0.004 0.000 0.297 479 I C -0.362 175.772 176.117 0.029 0.000 1.011 479 I CA -0.630 60.653 61.300 -0.028 0.000 1.107 479 I CB 1.990 39.962 38.000 -0.046 0.000 1.285 479 I HN 0.678 nan 8.210 nan 0.000 0.436 480 H N 4.412 123.424 119.070 -0.097 0.000 3.085 480 H HA 0.444 4.998 4.556 -0.003 0.000 0.356 480 H C -1.279 173.988 175.328 -0.100 0.000 1.178 480 H CA -0.899 55.087 56.048 -0.105 0.000 1.214 480 H CB 1.530 31.212 29.762 -0.133 0.000 1.881 480 H HN 0.846 nan 8.280 nan 0.000 0.538 481 C N 1.810 121.162 119.300 0.087 0.000 3.178 481 C HA 0.452 4.910 4.460 -0.004 0.000 0.099 481 C C 1.857 177.011 174.990 0.274 0.000 2.497 481 C CA -0.701 58.345 59.018 0.047 0.000 1.927 481 C CB -0.115 27.535 27.740 -0.150 0.000 3.085 481 C HN 0.796 nan 8.230 nan 0.000 0.376 482 L N 1.293 122.611 121.223 0.158 0.000 2.121 482 L HA 0.326 4.664 4.340 -0.004 0.000 0.200 482 L C 1.318 178.377 176.870 0.315 0.000 1.077 482 L CA 1.647 56.643 54.840 0.259 0.000 0.766 482 L CB -0.790 41.362 42.059 0.155 0.000 0.931 482 L HN 0.893 nan 8.230 nan 0.000 0.452 483 G N -1.459 107.410 108.800 0.115 0.000 2.389 483 G HA2 0.386 4.344 3.960 -0.004 0.000 0.317 483 G HA3 0.386 4.344 3.960 -0.004 0.000 0.317 483 G C 0.145 175.066 174.900 0.034 0.000 1.137 483 G CA -0.060 45.071 45.100 0.051 0.000 0.870 483 G HN 0.350 nan 8.290 nan 0.000 0.496 484 G N -0.204 108.621 108.800 0.042 0.000 3.455 484 G HA2 0.367 4.325 3.960 -0.004 0.000 0.250 484 G HA3 0.367 4.325 3.960 -0.004 0.000 0.250 484 G C 0.829 175.712 174.900 -0.027 0.000 1.071 484 G CA 0.555 45.659 45.100 0.007 0.000 1.812 484 G HN 1.198 nan 8.290 nan 0.000 0.643 485 V N -3.491 116.398 119.914 -0.041 0.000 3.177 485 V HA 0.416 4.534 4.120 -0.004 0.000 0.220 485 V C 1.942 178.023 176.094 -0.022 0.000 1.395 485 V CA 1.271 63.553 62.300 -0.030 0.000 1.317 485 V CB -0.431 31.375 31.823 -0.027 0.000 1.148 485 V HN 0.229 nan 8.190 nan 0.000 0.499 486 G N 0.936 109.700 108.800 -0.060 0.000 2.688 486 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.211 486 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.211 486 G C 1.461 176.311 174.900 -0.083 0.000 1.399 486 G CA 0.845 45.912 45.100 -0.055 0.000 0.901 486 G HN 0.424 nan 8.290 nan 0.000 0.555 487 R N -0.374 119.971 120.500 -0.258 0.000 2.105 487 R HA -0.060 4.278 4.340 -0.004 0.000 0.239 487 R C 2.886 178.993 176.300 -0.322 0.000 1.135 487 R CA 1.734 57.524 56.100 -0.516 0.000 0.967 487 R CB -0.732 28.859 30.300 -1.183 0.000 0.861 487 R HN 0.340 nan 8.270 nan 0.000 0.442 488 T N -0.162 114.260 114.554 -0.220 0.000 2.665 488 T HA -0.164 4.184 4.350 -0.004 0.000 0.268 488 T C 1.879 176.558 174.700 -0.034 0.000 1.035 488 T CA 1.619 63.648 62.100 -0.118 0.000 1.151 488 T CB -0.573 68.242 68.868 -0.088 0.000 0.862 488 T HN 0.579 nan 8.240 nan 0.000 0.438 489 G N 0.878 109.687 108.800 0.014 0.000 2.418 489 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 489 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 489 G C 1.730 176.803 174.900 0.288 0.000 1.158 489 G CA 1.505 46.695 45.100 0.149 0.000 0.771 489 G HN 0.462 nan 8.290 nan 0.000 0.545 490 T N 1.326 116.025 114.554 0.241 0.000 2.674 490 T HA -0.102 4.246 4.350 -0.004 0.000 0.265 490 T C 2.458 177.344 174.700 0.309 0.000 1.039 490 T CA 1.210 63.495 62.100 0.309 0.000 1.150 490 T CB -0.212 68.913 68.868 0.427 0.000 0.864 490 T HN 0.005 nan 8.240 nan 0.000 0.427 491 M N 1.158 120.951 119.600 0.320 0.000 2.082 491 M HA -0.124 4.354 4.480 -0.004 0.000 0.258 491 M C 2.741 179.149 176.300 0.181 0.000 1.069 491 M CA 1.866 57.329 55.300 0.271 0.000 1.102 491 M CB -1.255 31.467 32.600 0.204 0.000 1.336 491 M HN 0.346 nan 8.290 nan 0.000 0.404 492 A N -0.311 122.606 122.820 0.161 0.000 1.877 492 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 492 A C 2.353 180.134 177.584 0.329 0.000 1.186 492 A CA 2.260 54.397 52.037 0.168 0.000 0.620 492 A CB -1.004 17.962 19.000 -0.057 0.000 0.822 492 A HN 0.540 nan 8.150 nan 0.000 0.443 493 A N -0.126 122.942 122.820 0.414 0.000 1.908 493 A HA 0.121 4.439 4.320 -0.004 0.000 0.218 493 A C 2.487 180.114 177.584 0.072 0.000 1.181 493 A CA 2.162 54.313 52.037 0.190 0.000 0.627 493 A CB -1.013 18.053 19.000 0.109 0.000 0.818 493 A HN 1.125 nan 8.150 nan 0.000 0.445 494 A N -0.448 122.432 122.820 0.100 0.000 1.972 494 A HA -0.019 4.298 4.320 -0.004 0.000 0.219 494 A C 2.092 179.702 177.584 0.044 0.000 1.169 494 A CA 1.458 53.525 52.037 0.050 0.000 0.635 494 A CB -0.528 18.510 19.000 0.063 0.000 0.810 494 A HN 0.487 nan 8.150 nan 0.000 0.446 495 L N -0.855 120.415 121.223 0.077 0.000 2.217 495 L HA -0.087 4.251 4.340 -0.004 0.000 0.211 495 L C 2.351 179.265 176.870 0.073 0.000 1.107 495 L CA 0.420 55.302 54.840 0.070 0.000 0.783 495 L CB -0.287 41.823 42.059 0.085 0.000 0.919 495 L HN 0.230 nan 8.230 nan 0.000 0.442 496 V N -0.030 119.928 119.914 0.073 0.000 2.379 496 V HA -0.239 3.879 4.120 -0.004 0.000 0.245 496 V C 2.320 178.428 176.094 0.024 0.000 1.044 496 V CA 1.419 63.752 62.300 0.055 0.000 1.036 496 V CB -0.198 31.583 31.823 -0.071 0.000 0.664 496 V HN 0.331 nan 8.190 nan 0.000 0.453 497 L N -0.588 120.624 121.223 -0.018 0.000 2.131 497 L HA -0.136 4.202 4.340 -0.004 0.000 0.210 497 L C 2.673 179.539 176.870 -0.007 0.000 1.092 497 L CA 1.274 56.099 54.840 -0.026 0.000 0.759 497 L CB -0.509 41.518 42.059 -0.054 0.000 0.903 497 L HN 0.228 nan 8.230 nan 0.000 0.435 498 K N -0.080 120.323 120.400 0.006 0.000 2.062 498 K HA -0.196 4.122 4.320 -0.004 0.000 0.205 498 K C 1.674 178.287 176.600 0.022 0.000 1.051 498 K CA 1.626 57.918 56.287 0.008 0.000 0.941 498 K CB -0.277 32.230 32.500 0.010 0.000 0.719 498 K HN 0.314 nan 8.250 nan 0.000 0.440 499 D N 0.232 120.658 120.400 0.044 0.000 2.117 499 D HA -0.122 4.516 4.640 -0.004 0.000 0.198 499 D C 0.244 176.582 176.300 0.063 0.000 0.982 499 D CA 0.859 54.895 54.000 0.060 0.000 0.828 499 D CB 0.221 41.073 40.800 0.088 0.000 0.967 499 D HN 0.144 nan 8.370 nan 0.000 0.464 500 N N -1.160 117.583 118.700 0.070 0.000 2.629 500 N HA 0.175 4.913 4.740 -0.004 0.000 0.277 500 N C -2.813 172.730 175.510 0.055 0.000 1.188 500 N CA -1.346 51.753 53.050 0.082 0.000 0.835 500 N CB 1.626 40.199 38.487 0.142 0.000 1.420 500 N HN -0.147 nan 8.380 nan 0.000 0.542 501 P HA 0.180 nan 4.420 nan 0.000 0.247 501 P C -0.745 176.461 177.300 -0.157 0.000 1.756 501 P CA 0.522 63.569 63.100 -0.089 0.000 1.117 501 P CB 0.113 31.732 31.700 -0.134 0.000 1.869 502 H N -1.490 117.590 119.070 0.018 0.000 2.209 502 H HA 0.029 4.583 4.556 -0.003 0.000 0.147 502 H C 0.308 175.663 175.328 0.045 0.000 0.967 502 H CA -0.202 55.862 56.048 0.027 0.000 0.630 502 H CB 0.130 29.914 29.762 0.037 0.000 0.569 502 H HN 0.166 nan 8.280 nan 0.000 0.404 503 S N 2.205 118.024 115.700 0.199 0.000 2.599 503 S HA -0.120 4.347 4.470 -0.004 0.000 0.303 503 S C 0.389 175.046 174.600 0.094 0.000 1.267 503 S CA 0.212 58.527 58.200 0.192 0.000 1.055 503 S CB 0.150 63.403 63.200 0.088 0.000 0.790 503 S HN 0.320 nan 8.310 nan 0.000 0.500 504 N N 2.898 121.692 118.700 0.156 0.000 2.415 504 N HA 0.082 4.819 4.740 -0.004 0.000 0.250 504 N C 0.919 176.426 175.510 -0.005 0.000 1.127 504 N CA -0.079 53.024 53.050 0.089 0.000 0.945 504 N CB 0.102 38.670 38.487 0.135 0.000 1.196 504 N HN 0.583 nan 8.380 nan 0.000 0.499 505 L N 2.538 123.733 121.223 -0.048 0.000 2.189 505 L HA -0.175 4.163 4.340 -0.004 0.000 0.214 505 L C 1.839 178.797 176.870 0.147 0.000 1.097 505 L CA 1.210 56.016 54.840 -0.056 0.000 0.764 505 L CB -0.070 41.885 42.059 -0.174 0.000 0.900 505 L HN 0.580 nan 8.230 nan 0.000 0.436 506 E N -0.679 119.624 120.200 0.171 0.000 2.158 506 E HA -0.222 4.126 4.350 -0.004 0.000 0.191 506 E C 2.092 178.723 176.600 0.052 0.000 0.982 506 E CA 0.576 57.058 56.400 0.137 0.000 0.823 506 E CB 0.098 29.868 29.700 0.117 0.000 0.766 506 E HN 0.326 nan 8.360 nan 0.000 0.468 507 Q N 0.548 120.394 119.800 0.077 0.000 2.187 507 Q HA -0.063 4.275 4.340 -0.004 0.000 0.199 507 Q C 2.028 178.097 176.000 0.114 0.000 0.957 507 Q CA 0.721 56.617 55.803 0.154 0.000 0.857 507 Q CB 0.082 29.000 28.738 0.299 0.000 0.929 507 Q HN 0.063 nan 8.270 nan 0.000 0.453 508 V N 0.579 120.359 119.914 -0.223 0.000 2.233 508 V HA -0.307 3.811 4.120 -0.004 0.000 0.247 508 V C 2.423 178.159 176.094 -0.595 0.000 1.050 508 V CA 2.321 64.157 62.300 -0.773 0.000 1.010 508 V CB -0.655 30.570 31.823 -0.998 0.000 0.637 508 V HN 0.407 nan 8.190 nan 0.000 0.444 509 R N 0.223 120.530 120.500 -0.322 0.000 2.096 509 R HA -0.221 4.117 4.340 -0.004 0.000 0.240 509 R C 2.251 178.528 176.300 -0.038 0.000 1.139 509 R CA 2.002 58.007 56.100 -0.158 0.000 0.952 509 R CB -0.548 29.675 30.300 -0.127 0.000 0.854 509 R HN 0.495 nan 8.270 nan 0.000 0.436 510 A N 0.716 123.528 122.820 -0.014 0.000 1.933 510 A HA -0.163 4.155 4.320 -0.004 0.000 0.218 510 A C 1.646 179.289 177.584 0.098 0.000 1.175 510 A CA 1.856 53.917 52.037 0.039 0.000 0.628 510 A CB -0.439 18.585 19.000 0.040 0.000 0.814 510 A HN 0.413 nan 8.150 nan 0.000 0.444 511 D N -0.992 119.491 120.400 0.138 0.000 2.183 511 D HA -0.031 4.607 4.640 -0.004 0.000 0.203 511 D C 1.630 178.136 176.300 0.342 0.000 0.969 511 D CA 0.740 54.878 54.000 0.230 0.000 0.842 511 D CB -0.365 40.643 40.800 0.347 0.000 0.957 511 D HN 0.620 nan 8.370 nan 0.000 0.484 512 F N 0.653 120.664 119.950 0.101 0.000 2.234 512 F HA -0.041 4.484 4.527 -0.004 0.000 0.299 512 F C 2.409 178.237 175.800 0.045 0.000 1.087 512 F CA 0.364 58.405 58.000 0.068 0.000 1.340 512 F CB 0.172 39.201 39.000 0.047 0.000 1.031 512 F HN -0.130 nan 8.300 nan 0.000 0.500 513 R N 0.168 120.806 120.500 0.231 0.000 2.115 513 R HA -0.116 4.222 4.340 -0.004 0.000 0.226 513 R C 1.377 177.735 176.300 0.096 0.000 1.100 513 R CA 1.178 57.353 56.100 0.126 0.000 0.980 513 R CB -0.252 30.095 30.300 0.078 0.000 0.875 513 R HN 0.231 nan 8.270 nan 0.000 0.445 514 D N -0.042 120.423 120.400 0.108 0.000 2.234 514 D HA -0.065 4.573 4.640 -0.004 0.000 0.205 514 D C 1.493 177.841 176.300 0.079 0.000 0.962 514 D CA 1.286 55.335 54.000 0.082 0.000 0.855 514 D CB 0.128 40.976 40.800 0.081 0.000 0.951 514 D HN 0.212 nan 8.370 nan 0.000 0.500 515 S N -0.983 114.779 115.700 0.102 0.000 2.556 515 S HA 0.238 4.706 4.470 -0.004 0.000 0.216 515 S C 1.351 175.972 174.600 0.035 0.000 0.970 515 S CA -0.329 57.913 58.200 0.071 0.000 0.912 515 S CB 1.113 64.367 63.200 0.090 0.000 0.790 515 S HN 0.107 nan 8.310 nan 0.000 0.504 516 R N 1.500 122.022 120.500 0.037 0.000 5.328 516 R HA 0.270 4.608 4.340 -0.004 0.000 0.106 516 R C -1.032 175.282 176.300 0.023 0.000 1.206 516 R CA 0.573 56.680 56.100 0.012 0.000 0.839 516 R CB 0.104 30.394 30.300 -0.017 0.000 1.258 516 R HN 0.524 nan 8.270 nan 0.000 0.391 517 N N -1.106 117.613 118.700 0.032 0.000 3.046 517 N HA 0.073 4.811 4.740 -0.004 0.000 0.243 517 N C -0.922 174.608 175.510 0.033 0.000 1.452 517 N CA -0.716 52.351 53.050 0.028 0.000 0.882 517 N CB 0.502 38.998 38.487 0.015 0.000 1.425 517 N HN 0.116 nan 8.380 nan 0.000 0.517 518 N N 0.205 118.917 118.700 0.021 0.000 2.430 518 N HA -0.095 4.643 4.740 -0.004 0.000 0.186 518 N C 0.764 176.279 175.510 0.009 0.000 1.032 518 N CA 0.870 53.929 53.050 0.015 0.000 0.893 518 N CB -0.011 38.478 38.487 0.005 0.000 0.957 518 N HN 0.388 nan 8.380 nan 0.000 0.442 519 R N -0.073 120.431 120.500 0.007 0.000 2.297 519 R HA 0.174 4.512 4.340 -0.004 0.000 0.197 519 R C 0.285 176.596 176.300 0.018 0.000 0.943 519 R CA -0.071 56.030 56.100 0.002 0.000 1.038 519 R CB 0.133 30.423 30.300 -0.016 0.000 0.957 519 R HN 0.121 nan 8.270 nan 0.000 0.484 520 M N 1.103 120.729 119.600 0.044 0.000 2.261 520 M HA -0.065 4.413 4.480 -0.004 0.000 0.350 520 M C 0.979 177.336 176.300 0.095 0.000 1.343 520 M CA 0.749 56.102 55.300 0.088 0.000 1.003 520 M CB -0.236 32.461 32.600 0.162 0.000 1.848 520 M HN 0.168 nan 8.290 nan 0.000 0.456 521 L N 1.092 122.384 121.223 0.115 0.000 3.843 521 L HA -0.272 4.066 4.340 -0.004 0.000 0.411 521 L C 0.940 177.835 176.870 0.041 0.000 1.205 521 L CA 0.417 55.326 54.840 0.114 0.000 0.945 521 L CB -1.520 40.621 42.059 0.137 0.000 1.929 521 L HN 0.806 nan 8.230 nan 0.000 0.934 522 E N 0.082 120.302 120.200 0.033 0.000 2.397 522 E HA 0.347 4.695 4.350 -0.004 0.000 0.254 522 E C 0.312 176.942 176.600 0.049 0.000 1.231 522 E CA -0.141 56.266 56.400 0.012 0.000 0.954 522 E CB 0.558 30.266 29.700 0.014 0.000 1.024 522 E HN 0.185 nan 8.360 nan 0.000 0.481 523 D N -0.973 119.455 120.400 0.046 0.000 4.280 523 D HA -0.131 4.507 4.640 -0.004 0.000 0.225 523 D C 0.268 176.631 176.300 0.104 0.000 1.273 523 D CA 0.699 54.748 54.000 0.083 0.000 0.948 523 D CB -0.591 40.285 40.800 0.125 0.000 0.545 523 D HN 0.649 nan 8.370 nan 0.000 0.247 524 A N 2.839 125.711 122.820 0.087 0.000 1.908 524 A HA -0.160 4.158 4.320 -0.004 0.000 0.218 524 A C 2.391 180.073 177.584 0.163 0.000 1.181 524 A CA 2.259 54.370 52.037 0.123 0.000 0.627 524 A CB -0.631 18.420 19.000 0.086 0.000 0.818 524 A HN 0.742 nan 8.150 nan 0.000 0.445 525 S N 0.117 115.894 115.700 0.130 0.000 2.393 525 S HA -0.378 4.090 4.470 -0.004 0.000 0.235 525 S C 2.017 176.703 174.600 0.145 0.000 1.061 525 S CA 2.080 60.355 58.200 0.124 0.000 1.129 525 S CB -0.628 62.648 63.200 0.126 0.000 1.011 525 S HN 0.759 nan 8.310 nan 0.000 0.436 526 Q N -0.511 119.402 119.800 0.190 0.000 2.119 526 Q HA -0.009 4.328 4.340 -0.004 0.000 0.201 526 Q C 1.973 178.096 176.000 0.205 0.000 0.972 526 Q CA 1.206 57.137 55.803 0.214 0.000 0.847 526 Q CB -0.283 28.625 28.738 0.285 0.000 0.903 526 Q HN 0.532 nan 8.270 nan 0.000 0.433 527 F N 0.486 120.475 119.950 0.065 0.000 2.171 527 F HA -0.189 4.337 4.527 -0.003 0.000 0.300 527 F C 1.907 177.718 175.800 0.020 0.000 1.090 527 F CA 0.861 58.882 58.000 0.036 0.000 1.293 527 F CB -0.076 38.938 39.000 0.024 0.000 1.013 527 F HN -0.185 nan 8.300 nan 0.000 0.486 528 V N 0.030 119.998 119.914 0.090 0.000 2.407 528 V HA -0.324 3.794 4.120 -0.004 0.000 0.248 528 V C 2.362 178.414 176.094 -0.071 0.000 1.055 528 V CA 2.180 64.474 62.300 -0.009 0.000 1.049 528 V CB -0.801 31.049 31.823 0.045 0.000 0.662 528 V HN 0.416 nan 8.190 nan 0.000 0.455 529 Q N -0.451 119.327 119.800 -0.037 0.000 2.167 529 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 529 Q C 2.237 178.176 176.000 -0.103 0.000 0.970 529 Q CA 1.430 57.198 55.803 -0.060 0.000 0.855 529 Q CB -0.085 28.627 28.738 -0.042 0.000 0.911 529 Q HN 0.608 nan 8.270 nan 0.000 0.438 530 L N 0.398 121.537 121.223 -0.140 0.000 2.017 530 L HA -0.231 4.107 4.340 -0.004 0.000 0.208 530 L C 2.449 179.174 176.870 -0.240 0.000 1.073 530 L CA 1.543 56.267 54.840 -0.192 0.000 0.745 530 L CB -0.347 41.550 42.059 -0.270 0.000 0.894 530 L HN 0.145 nan 8.230 nan 0.000 0.432 531 K N -0.031 120.173 120.400 -0.327 0.000 2.044 531 K HA -0.218 4.100 4.320 -0.004 0.000 0.210 531 K C 2.211 178.720 176.600 -0.152 0.000 1.049 531 K CA 1.575 57.705 56.287 -0.262 0.000 0.927 531 K CB -0.402 31.943 32.500 -0.260 0.000 0.713 531 K HN 0.320 nan 8.250 nan 0.000 0.443 532 A N 1.585 124.332 122.820 -0.122 0.000 1.908 532 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 532 A C 2.171 179.705 177.584 -0.083 0.000 1.181 532 A CA 1.855 53.841 52.037 -0.085 0.000 0.627 532 A CB -0.551 18.407 19.000 -0.070 0.000 0.818 532 A HN 0.387 nan 8.150 nan 0.000 0.445 533 M N -0.783 118.761 119.600 -0.093 0.000 2.080 533 M HA -0.265 4.212 4.480 -0.004 0.000 0.260 533 M C 2.406 178.658 176.300 -0.080 0.000 1.068 533 M CA 2.474 57.726 55.300 -0.081 0.000 1.109 533 M CB -0.286 32.265 32.600 -0.081 0.000 1.342 533 M HN 0.604 nan 8.290 nan 0.000 0.405 534 Q N -0.050 119.691 119.800 -0.098 0.000 2.096 534 Q HA -0.212 4.126 4.340 -0.004 0.000 0.204 534 Q C 1.917 177.870 176.000 -0.077 0.000 0.982 534 Q CA 2.099 57.846 55.803 -0.092 0.000 0.850 534 Q CB -0.290 28.382 28.738 -0.109 0.000 0.901 534 Q HN 0.696 nan 8.270 nan 0.000 0.422 535 A N 0.835 123.611 122.820 -0.073 0.000 1.873 535 A HA -0.297 4.021 4.320 -0.004 0.000 0.218 535 A C 1.990 179.543 177.584 -0.052 0.000 1.193 535 A CA 1.947 53.950 52.037 -0.057 0.000 0.629 535 A CB -0.761 18.208 19.000 -0.052 0.000 0.826 535 A HN 0.616 nan 8.150 nan 0.000 0.447 536 Q N -0.482 119.286 119.800 -0.052 0.000 2.084 536 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 536 Q C 2.124 178.095 176.000 -0.049 0.000 0.978 536 Q CA 1.392 57.168 55.803 -0.045 0.000 0.844 536 Q CB -0.381 28.332 28.738 -0.043 0.000 0.898 536 Q HN 0.680 nan 8.270 nan 0.000 0.426 537 L N 0.375 121.563 121.223 -0.058 0.000 2.141 537 L HA -0.167 4.171 4.340 -0.004 0.000 0.209 537 L C 2.275 179.094 176.870 -0.086 0.000 1.094 537 L CA 0.778 55.578 54.840 -0.066 0.000 0.763 537 L CB -0.281 41.735 42.059 -0.070 0.000 0.908 537 L HN 0.247 nan 8.230 nan 0.000 0.437 538 L N -1.478 119.692 121.223 -0.088 0.000 2.131 538 L HA -0.061 4.277 4.340 -0.004 0.000 0.206 538 L C 1.655 178.487 176.870 -0.064 0.000 1.087 538 L CA 0.184 54.965 54.840 -0.099 0.000 0.767 538 L CB -0.134 41.880 42.059 -0.076 0.000 0.917 538 L HN 0.227 nan 8.230 nan 0.000 0.441 539 M N 0.000 119.571 119.600 -0.048 0.000 2.572 539 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 539 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 539 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 539 M HN 0.000 nan 8.290 nan 0.000 0.411