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 2v4i_1_H DATA FIRST_RESID 182 DATA SEQUENCE LLTFFATDAR LDPAEQDRLF RRVMDRTFNA VSIDTDTSTS DTAVLFANGL DATA SEQUENCE AGEVDAGEFE EALHTAALAL VKDIASDGEG AAKLIEVQVT GARDDAQAKR DATA SEQUENCE VGKTVVNSPL VKTAVHGCDP NWGRVAMAIG KCSDDTDIDQ ERVTIRFGEV DATA SEQUENCE EVYPPDDALR AAVAEHLRGD EVVIGIDLAI ADGAFTVYGC DLTEGYVRLN DATA SEQUENCE SE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.788 176.870 -0.136 0.000 1.165 182 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 182 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 183 L N 3.848 124.950 121.223 -0.202 0.000 2.409 183 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 183 L C -0.428 176.097 176.870 -0.576 0.000 0.980 183 L CA -0.342 54.265 54.840 -0.388 0.000 0.826 183 L CB 2.239 44.182 42.059 -0.194 0.000 1.268 183 L HN 0.676 nan 8.230 nan 0.000 0.407 184 T N 2.807 116.816 114.554 -0.908 0.000 3.109 184 T HA 0.656 5.006 4.350 -0.000 0.000 0.311 184 T C -1.470 172.741 174.700 -0.816 0.000 1.011 184 T CA -0.249 61.373 62.100 -0.796 0.000 1.026 184 T CB 0.512 68.878 68.868 -0.836 0.000 1.047 184 T HN 0.215 nan 8.240 nan 0.000 0.448 185 F N 4.630 124.483 119.950 -0.162 0.000 2.493 185 F HA 0.720 5.247 4.527 0.000 0.000 0.329 185 F C -0.463 175.253 175.800 -0.141 0.000 1.126 185 F CA -1.096 56.891 58.000 -0.022 0.000 0.937 185 F CB 1.259 40.299 39.000 0.068 0.000 1.146 185 F HN 0.425 nan 8.300 nan 0.000 0.442 186 F N 1.815 121.902 119.950 0.230 0.000 2.458 186 F HA 0.802 5.329 4.527 -0.000 0.000 0.330 186 F C 0.077 176.025 175.800 0.247 0.000 1.082 186 F CA -0.969 57.156 58.000 0.209 0.000 0.995 186 F CB 1.898 41.012 39.000 0.190 0.000 1.170 186 F HN 0.537 nan 8.300 nan 0.000 0.478 187 A N 1.495 124.554 122.820 0.398 0.000 2.427 187 A HA 0.719 5.039 4.320 -0.000 0.000 0.298 187 A C -0.854 176.900 177.584 0.284 0.000 1.036 187 A CA -0.557 51.676 52.037 0.327 0.000 0.701 187 A CB 1.772 20.914 19.000 0.238 0.000 1.250 187 A HN 0.670 nan 8.150 nan 0.000 0.412 188 T N -0.003 114.702 114.554 0.252 0.000 2.883 188 T HA 0.524 4.874 4.350 -0.000 0.000 0.301 188 T C -0.665 174.107 174.700 0.120 0.000 1.158 188 T CA 0.098 62.330 62.100 0.220 0.000 1.007 188 T CB 1.421 70.483 68.868 0.324 0.000 1.186 188 T HN 0.711 nan 8.240 nan 0.000 0.499 189 D N 1.169 121.623 120.400 0.089 0.000 2.398 189 D HA 0.360 5.000 4.640 -0.000 0.000 0.210 189 D C 0.842 177.147 176.300 0.008 0.000 1.094 189 D CA -0.246 53.779 54.000 0.043 0.000 0.839 189 D CB -0.108 40.716 40.800 0.041 0.000 0.963 189 D HN 0.613 nan 8.370 nan 0.000 0.506 190 A N 0.740 123.554 122.820 -0.011 0.000 2.483 190 A HA 0.260 4.580 4.320 -0.000 0.000 0.238 190 A C 0.379 177.889 177.584 -0.124 0.000 1.070 190 A CA -0.373 51.619 52.037 -0.075 0.000 0.770 190 A CB 0.215 19.127 19.000 -0.146 0.000 1.008 190 A HN 0.203 nan 8.150 nan 0.000 0.497 191 R N 1.402 121.841 120.500 -0.102 0.000 2.221 191 R HA 0.575 4.915 4.340 -0.000 0.000 0.327 191 R C -1.511 174.707 176.300 -0.137 0.000 1.033 191 R CA -0.178 55.864 56.100 -0.098 0.000 0.887 191 R CB 0.225 30.492 30.300 -0.055 0.000 1.057 191 R HN 0.698 nan 8.270 nan 0.000 0.455 192 L N 3.295 124.426 121.223 -0.152 0.000 2.409 192 L HA 0.231 4.571 4.340 -0.000 0.000 0.272 192 L C -0.646 176.167 176.870 -0.094 0.000 0.980 192 L CA -1.136 53.606 54.840 -0.163 0.000 0.826 192 L CB 2.038 43.925 42.059 -0.288 0.000 1.268 192 L HN 0.609 nan 8.230 nan 0.000 0.407 193 D N 4.792 125.155 120.400 -0.061 0.000 2.520 193 D HA -0.003 4.637 4.640 -0.000 0.000 0.243 193 D C -1.633 174.648 176.300 -0.032 0.000 1.160 193 D CA -0.994 52.985 54.000 -0.035 0.000 0.877 193 D CB 1.311 42.100 40.800 -0.018 0.000 1.150 193 D HN 0.189 nan 8.370 nan 0.000 0.494 194 P HA -0.230 nan 4.420 nan 0.000 0.215 194 P C 0.943 178.240 177.300 -0.006 0.000 1.163 194 P CA 2.443 65.530 63.100 -0.022 0.000 0.894 194 P CB 0.024 31.716 31.700 -0.014 0.000 0.791 195 A N -0.082 122.739 122.820 0.002 0.000 1.858 195 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 195 A C 2.148 179.748 177.584 0.025 0.000 1.190 195 A CA 1.876 53.922 52.037 0.015 0.000 0.617 195 A CB -1.385 17.623 19.000 0.014 0.000 0.827 195 A HN 0.207 nan 8.150 nan 0.000 0.443 196 E N -0.734 119.478 120.200 0.021 0.000 2.204 196 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 196 E C 2.192 178.824 176.600 0.053 0.000 0.990 196 E CA 1.180 57.601 56.400 0.034 0.000 0.821 196 E CB -0.137 29.578 29.700 0.025 0.000 0.750 196 E HN 0.821 nan 8.360 nan 0.000 0.477 197 Q N 0.884 120.704 119.800 0.033 0.000 2.083 197 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 197 Q C 1.198 177.259 176.000 0.103 0.000 0.969 197 Q CA 1.328 57.159 55.803 0.048 0.000 0.838 197 Q CB 0.195 28.914 28.738 -0.032 0.000 0.900 197 Q HN 0.119 nan 8.270 nan 0.000 0.436 198 D N 0.252 120.697 120.400 0.075 0.000 2.144 198 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 198 D C 1.949 178.344 176.300 0.158 0.000 0.984 198 D CA 1.021 55.092 54.000 0.119 0.000 0.834 198 D CB -0.013 40.830 40.800 0.071 0.000 0.955 198 D HN 0.255 nan 8.370 nan 0.000 0.465 199 R N 0.327 120.892 120.500 0.109 0.000 2.066 199 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 199 R C 2.502 178.865 176.300 0.105 0.000 1.131 199 R CA 0.803 56.958 56.100 0.092 0.000 0.955 199 R CB -0.582 29.758 30.300 0.066 0.000 0.851 199 R HN 0.286 nan 8.270 nan 0.000 0.432 200 L N -0.705 120.597 121.223 0.132 0.000 2.275 200 L HA -0.021 4.319 4.340 -0.000 0.000 0.215 200 L C 1.999 178.964 176.870 0.159 0.000 1.119 200 L CA 1.228 56.151 54.840 0.137 0.000 0.790 200 L CB -0.332 41.830 42.059 0.172 0.000 0.919 200 L HN 0.028 nan 8.230 nan 0.000 0.443 201 F N 1.270 121.240 119.950 0.034 0.000 2.187 201 F HA 0.016 4.543 4.527 0.000 0.000 0.295 201 F C 2.641 178.438 175.800 -0.005 0.000 1.091 201 F CA 1.107 59.106 58.000 -0.002 0.000 1.308 201 F CB -0.178 38.821 39.000 -0.002 0.000 1.030 201 F HN -0.066 nan 8.300 nan 0.000 0.487 202 R N 0.078 120.562 120.500 -0.027 0.000 2.070 202 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 202 R C 2.399 178.640 176.300 -0.098 0.000 1.137 202 R CA 1.707 57.742 56.100 -0.107 0.000 0.945 202 R CB -0.406 29.898 30.300 0.006 0.000 0.845 202 R HN 0.213 nan 8.270 nan 0.000 0.430 203 R N 0.008 120.494 120.500 -0.023 0.000 2.119 203 R HA -0.164 4.176 4.340 -0.000 0.000 0.246 203 R C 2.223 178.510 176.300 -0.022 0.000 1.146 203 R CA 1.698 57.799 56.100 0.002 0.000 0.962 203 R CB -0.428 29.892 30.300 0.033 0.000 0.863 203 R HN 0.127 nan 8.270 nan 0.000 0.442 204 V N 0.559 120.424 119.914 -0.081 0.000 2.488 204 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 204 V C 2.279 178.236 176.094 -0.228 0.000 1.046 204 V CA 1.243 63.460 62.300 -0.138 0.000 1.053 204 V CB -0.237 31.486 31.823 -0.167 0.000 0.679 204 V HN 0.269 nan 8.190 nan 0.000 0.458 205 M N -0.341 119.080 119.600 -0.299 0.000 2.229 205 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 205 M C 1.828 178.082 176.300 -0.077 0.000 1.063 205 M CA 1.399 56.566 55.300 -0.222 0.000 1.114 205 M CB -1.209 31.150 32.600 -0.402 0.000 1.387 205 M HN 0.332 nan 8.290 nan 0.000 0.420 206 D N -0.076 120.294 120.400 -0.050 0.000 2.144 206 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 206 D C 1.983 178.384 176.300 0.168 0.000 0.978 206 D CA 0.876 54.913 54.000 0.062 0.000 0.833 206 D CB -0.062 40.783 40.800 0.075 0.000 0.961 206 D HN 0.250 nan 8.370 nan 0.000 0.470 207 R N 0.032 120.564 120.500 0.054 0.000 2.317 207 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 207 R C 1.508 177.733 176.300 -0.125 0.000 0.914 207 R CA 0.571 56.656 56.100 -0.025 0.000 1.060 207 R CB 0.414 30.702 30.300 -0.020 0.000 1.015 207 R HN 0.366 nan 8.270 nan 0.000 0.498 208 T N -3.492 110.957 114.554 -0.174 0.000 3.429 208 T HA 0.120 4.470 4.350 -0.000 0.000 0.212 208 T C 1.495 176.011 174.700 -0.306 0.000 0.980 208 T CA -0.155 61.726 62.100 -0.365 0.000 1.201 208 T CB -0.505 67.987 68.868 -0.627 0.000 1.289 208 T HN -0.060 nan 8.240 nan 0.000 0.346 209 F N 2.446 122.347 119.950 -0.083 0.000 2.456 209 F HA 0.377 4.904 4.527 0.000 0.000 0.298 209 F C 1.989 177.781 175.800 -0.012 0.000 1.104 209 F CA 0.268 58.241 58.000 -0.045 0.000 1.435 209 F CB -0.437 38.529 39.000 -0.057 0.000 1.078 209 F HN 0.189 nan 8.300 nan 0.000 0.546 210 N N -0.012 118.770 118.700 0.138 0.000 2.383 210 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 210 N C 0.856 176.442 175.510 0.127 0.000 1.141 210 N CA 0.515 53.627 53.050 0.103 0.000 0.851 210 N CB 0.166 38.692 38.487 0.065 0.000 0.976 210 N HN 0.143 nan 8.380 nan 0.000 0.465 211 A N -0.360 122.556 122.820 0.160 0.000 2.631 211 A HA 0.354 4.674 4.320 -0.000 0.000 0.294 211 A C -0.187 177.529 177.584 0.220 0.000 1.156 211 A CA -0.290 51.897 52.037 0.250 0.000 0.963 211 A CB 0.518 19.756 19.000 0.398 0.000 1.202 211 A HN 0.008 nan 8.150 nan 0.000 0.523 212 V N -0.573 119.433 119.914 0.153 0.000 2.789 212 V HA 0.824 4.944 4.120 -0.000 0.000 0.311 212 V C -0.986 175.172 176.094 0.107 0.000 1.073 212 V CA -0.253 62.136 62.300 0.149 0.000 0.921 212 V CB 2.232 34.121 31.823 0.110 0.000 1.009 212 V HN 0.281 nan 8.190 nan 0.000 0.426 213 S N 5.237 120.993 115.700 0.093 0.000 2.614 213 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 213 S C 0.031 174.660 174.600 0.049 0.000 1.161 213 S CA -0.639 57.598 58.200 0.061 0.000 0.969 213 S CB 1.459 64.681 63.200 0.038 0.000 1.059 213 S HN 0.590 nan 8.310 nan 0.000 0.482 214 I N 2.809 123.406 120.570 0.045 0.000 2.947 214 I HA 0.210 4.380 4.170 -0.000 0.000 0.263 214 I C 0.901 176.996 176.117 -0.036 0.000 1.130 214 I CA 0.834 62.150 61.300 0.025 0.000 1.448 214 I CB -0.489 37.556 38.000 0.075 0.000 1.222 214 I HN 0.780 nan 8.210 nan 0.000 0.453 215 D N -1.075 119.326 120.400 0.002 0.000 2.651 215 D HA 0.004 4.644 4.640 -0.000 0.000 0.280 215 D C 0.820 177.127 176.300 0.011 0.000 1.496 215 D CA 0.881 54.864 54.000 -0.028 0.000 0.792 215 D CB -0.502 40.334 40.800 0.060 0.000 1.144 215 D HN 0.259 nan 8.370 nan 0.000 0.470 216 T N -2.988 111.574 114.554 0.014 0.000 8.413 216 T HA -0.296 4.054 4.350 -0.000 0.000 0.334 216 T C -0.177 174.540 174.700 0.027 0.000 1.928 216 T CA 1.425 63.535 62.100 0.016 0.000 2.815 216 T CB -2.204 66.666 68.868 0.003 0.000 2.611 216 T HN 0.264 nan 8.240 nan 0.000 1.239 217 D N 2.779 123.205 120.400 0.043 0.000 2.688 217 D HA 0.258 4.898 4.640 -0.000 0.000 0.228 217 D C 0.336 176.659 176.300 0.038 0.000 1.116 217 D CA 0.213 54.239 54.000 0.044 0.000 1.023 217 D CB 0.384 41.221 40.800 0.060 0.000 1.100 217 D HN 0.575 nan 8.370 nan 0.000 0.487 218 T N 0.932 115.504 114.554 0.030 0.000 2.819 218 T HA 0.023 4.373 4.350 -0.000 0.000 0.282 218 T C 1.027 175.741 174.700 0.024 0.000 1.013 218 T CA 0.280 62.395 62.100 0.026 0.000 1.159 218 T CB 0.362 69.242 68.868 0.019 0.000 1.007 218 T HN 0.300 nan 8.240 nan 0.000 0.514 219 S N 1.910 117.623 115.700 0.022 0.000 2.730 219 S HA 0.384 4.854 4.470 -0.000 0.000 0.284 219 S C 1.412 176.021 174.600 0.016 0.000 1.153 219 S CA -0.282 57.930 58.200 0.020 0.000 0.995 219 S CB 1.153 64.364 63.200 0.019 0.000 1.058 219 S HN 0.765 nan 8.310 nan 0.000 0.552 220 T N -1.724 112.839 114.554 0.016 0.000 3.169 220 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 220 T C 0.658 175.368 174.700 0.017 0.000 1.111 220 T CA 0.219 62.328 62.100 0.016 0.000 1.010 220 T CB -0.411 68.466 68.868 0.015 0.000 0.984 220 T HN 0.491 nan 8.240 nan 0.000 0.537 221 S N 0.177 115.886 115.700 0.015 0.000 2.800 221 S HA 0.180 4.650 4.470 -0.000 0.000 0.266 221 S C -0.643 173.961 174.600 0.007 0.000 1.029 221 S CA -0.621 57.590 58.200 0.018 0.000 1.302 221 S CB 0.309 63.523 63.200 0.022 0.000 1.212 221 S HN 0.393 nan 8.310 nan 0.000 0.683 222 D N 3.539 123.937 120.400 -0.003 0.000 2.586 222 D HA 0.212 4.852 4.640 -0.000 0.000 0.234 222 D C -0.170 176.107 176.300 -0.038 0.000 1.132 222 D CA 1.276 55.259 54.000 -0.028 0.000 0.860 222 D CB 0.499 41.289 40.800 -0.018 0.000 1.159 222 D HN 0.074 nan 8.370 nan 0.000 0.490 223 T N 1.009 115.506 114.554 -0.095 0.000 2.991 223 T HA 0.648 4.998 4.350 -0.000 0.000 0.303 223 T C -0.846 173.703 174.700 -0.253 0.000 1.015 223 T CA -0.728 61.311 62.100 -0.101 0.000 1.007 223 T CB 1.691 70.549 68.868 -0.017 0.000 1.034 223 T HN 0.324 nan 8.240 nan 0.000 0.446 224 A N 3.099 125.838 122.820 -0.135 0.000 2.375 224 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 224 A C -0.688 176.992 177.584 0.160 0.000 1.160 224 A CA -0.583 51.393 52.037 -0.102 0.000 0.747 224 A CB 0.677 19.620 19.000 -0.096 0.000 1.170 224 A HN 0.670 nan 8.150 nan 0.000 0.458 225 V N 2.088 122.048 119.914 0.077 0.000 2.769 225 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 225 V C -0.694 175.280 176.094 -0.200 0.000 1.061 225 V CA -0.740 61.500 62.300 -0.099 0.000 0.931 225 V CB 1.734 33.479 31.823 -0.130 0.000 1.010 225 V HN 0.852 nan 8.190 nan 0.000 0.433 226 L N 3.824 124.651 121.223 -0.661 0.000 2.404 226 L HA 0.711 5.051 4.340 -0.000 0.000 0.272 226 L C -1.417 175.148 176.870 -0.509 0.000 0.980 226 L CA 0.045 54.613 54.840 -0.452 0.000 0.836 226 L CB 1.224 42.917 42.059 -0.610 0.000 1.238 226 L HN 0.470 nan 8.230 nan 0.000 0.408 227 F N 4.470 124.434 119.950 0.022 0.000 2.415 227 F HA 0.741 5.268 4.527 -0.000 0.000 0.348 227 F C 0.605 176.410 175.800 0.008 0.000 1.119 227 F CA -0.436 57.564 58.000 -0.000 0.000 1.069 227 F CB 1.916 40.925 39.000 0.015 0.000 1.124 227 F HN 0.611 nan 8.300 nan 0.000 0.472 228 A N 3.448 126.344 122.820 0.127 0.000 2.709 228 A HA 0.452 4.772 4.320 -0.000 0.000 0.332 228 A C -0.704 176.893 177.584 0.023 0.000 1.241 228 A CA -0.909 51.151 52.037 0.038 0.000 0.782 228 A CB -0.247 18.701 19.000 -0.087 0.000 1.109 228 A HN 0.711 nan 8.150 nan 0.000 0.472 229 N N 0.929 119.654 118.700 0.040 0.000 2.530 229 N HA 0.379 5.119 4.740 -0.000 0.000 0.277 229 N C 0.856 176.364 175.510 -0.004 0.000 1.168 229 N CA 0.047 53.106 53.050 0.014 0.000 0.979 229 N CB 1.273 39.767 38.487 0.011 0.000 1.141 229 N HN 0.242 nan 8.380 nan 0.000 0.459 230 G N 0.660 109.453 108.800 -0.012 0.000 3.181 230 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 230 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 230 G C 0.586 175.479 174.900 -0.011 0.000 1.182 230 G CA -0.337 44.751 45.100 -0.020 0.000 0.791 230 G HN 0.638 nan 8.290 nan 0.000 0.537 231 L N 0.371 121.592 121.223 -0.003 0.000 2.933 231 L HA 0.320 4.660 4.340 -0.000 0.000 0.258 231 L C 1.552 178.425 176.870 0.006 0.000 1.253 231 L CA 0.336 55.177 54.840 0.001 0.000 1.096 231 L CB -0.231 41.829 42.059 0.003 0.000 1.432 231 L HN 0.268 nan 8.230 nan 0.000 0.418 232 A N -0.852 121.971 122.820 0.004 0.000 2.736 232 A HA 0.535 4.855 4.320 -0.000 0.000 0.222 232 A C 0.796 178.384 177.584 0.005 0.000 1.267 232 A CA 0.322 52.365 52.037 0.011 0.000 1.026 232 A CB 0.285 19.299 19.000 0.022 0.000 1.281 232 A HN 0.515 nan 8.150 nan 0.000 0.577 233 G N -1.173 107.624 108.800 -0.005 0.000 2.746 233 G HA2 0.438 4.398 3.960 -0.000 0.000 0.685 233 G HA3 0.438 4.398 3.960 -0.000 0.000 0.685 233 G C -0.137 174.753 174.900 -0.017 0.000 1.350 233 G CA 0.277 45.372 45.100 -0.008 0.000 0.837 233 G HN 1.734 nan 8.290 nan 0.000 0.564 234 E N -1.058 119.131 120.200 -0.018 0.000 2.452 234 E HA 0.483 4.833 4.350 -0.000 0.000 0.261 234 E C 0.510 177.102 176.600 -0.013 0.000 0.987 234 E CA 0.634 57.020 56.400 -0.024 0.000 0.926 234 E CB 1.098 30.788 29.700 -0.015 0.000 0.934 234 E HN 1.932 nan 8.360 nan 0.000 0.452 235 V N 2.826 122.726 119.914 -0.023 0.000 2.735 235 V HA 0.285 4.405 4.120 -0.000 0.000 0.310 235 V C -0.221 175.885 176.094 0.020 0.000 1.061 235 V CA -1.018 61.288 62.300 0.010 0.000 0.913 235 V CB 2.179 34.018 31.823 0.027 0.000 1.005 235 V HN 0.942 nan 8.190 nan 0.000 0.428 236 D N 2.904 123.332 120.400 0.046 0.000 2.426 236 D HA 0.173 4.813 4.640 -0.000 0.000 0.261 236 D C 1.138 177.491 176.300 0.088 0.000 1.245 236 D CA 0.769 54.801 54.000 0.053 0.000 0.917 236 D CB 1.587 42.417 40.800 0.051 0.000 1.123 236 D HN 0.688 nan 8.370 nan 0.000 0.508 237 A N 3.831 126.693 122.820 0.071 0.000 1.948 237 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 237 A C 2.114 179.784 177.584 0.144 0.000 1.177 237 A CA 1.835 53.938 52.037 0.109 0.000 0.636 237 A CB -0.871 18.168 19.000 0.066 0.000 0.815 237 A HN 0.662 nan 8.150 nan 0.000 0.449 238 G N -0.930 107.925 108.800 0.091 0.000 2.443 238 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 238 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 238 G C 1.385 176.328 174.900 0.071 0.000 1.131 238 G CA 0.900 46.042 45.100 0.070 0.000 0.775 238 G HN 0.679 nan 8.290 nan 0.000 0.547 239 E N -0.909 119.347 120.200 0.093 0.000 2.318 239 E HA 0.084 4.434 4.350 -0.000 0.000 0.193 239 E C 1.766 178.437 176.600 0.118 0.000 0.998 239 E CA -0.131 56.319 56.400 0.084 0.000 0.859 239 E CB -0.002 29.746 29.700 0.080 0.000 0.812 239 E HN 0.487 nan 8.360 nan 0.000 0.492 240 F N 1.935 121.901 119.950 0.026 0.000 2.416 240 F HA 0.009 4.537 4.527 0.000 0.000 0.296 240 F C 2.119 177.941 175.800 0.036 0.000 1.099 240 F CA 0.955 58.975 58.000 0.034 0.000 1.427 240 F CB 0.316 39.336 39.000 0.033 0.000 1.079 240 F HN -0.126 nan 8.300 nan 0.000 0.536 241 E N 0.486 120.741 120.200 0.092 0.000 2.150 241 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 241 E C 2.275 178.844 176.600 -0.052 0.000 0.985 241 E CA 1.240 57.645 56.400 0.009 0.000 0.814 241 E CB -0.045 29.702 29.700 0.078 0.000 0.752 241 E HN 0.611 nan 8.360 nan 0.000 0.466 242 E N 0.585 120.760 120.200 -0.041 0.000 2.047 242 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 242 E C 1.901 178.463 176.600 -0.063 0.000 0.987 242 E CA 1.335 57.705 56.400 -0.051 0.000 0.799 242 E CB -0.790 28.886 29.700 -0.039 0.000 0.752 242 E HN 0.426 nan 8.360 nan 0.000 0.449 243 A N 0.037 122.783 122.820 -0.123 0.000 1.929 243 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 243 A C 2.413 179.861 177.584 -0.227 0.000 1.176 243 A CA 1.607 53.555 52.037 -0.148 0.000 0.628 243 A CB -0.363 18.549 19.000 -0.146 0.000 0.816 243 A HN 0.550 nan 8.150 nan 0.000 0.444 244 L N -0.749 120.210 121.223 -0.439 0.000 2.083 244 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 244 L C 2.307 179.032 176.870 -0.242 0.000 1.083 244 L CA 2.452 57.016 54.840 -0.460 0.000 0.752 244 L CB -0.827 40.874 42.059 -0.596 0.000 0.899 244 L HN 0.610 nan 8.230 nan 0.000 0.433 245 H N -0.709 118.226 119.070 -0.225 0.000 2.270 245 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 245 H C 1.847 177.095 175.328 -0.133 0.000 1.077 245 H CA 2.093 58.040 56.048 -0.168 0.000 1.294 245 H CB -0.121 29.559 29.762 -0.136 0.000 1.371 245 H HN 0.329 nan 8.280 nan 0.000 0.491 246 T N 0.985 115.606 114.554 0.111 0.000 2.778 246 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 246 T C 2.107 176.815 174.700 0.013 0.000 1.050 246 T CA 1.398 63.536 62.100 0.063 0.000 1.137 246 T CB -0.472 68.412 68.868 0.028 0.000 0.860 246 T HN 0.500 nan 8.240 nan 0.000 0.468 247 A N 1.108 123.941 122.820 0.022 0.000 1.898 247 A HA 0.355 4.675 4.320 -0.000 0.000 0.214 247 A C 2.647 180.348 177.584 0.195 0.000 1.183 247 A CA 1.472 53.587 52.037 0.130 0.000 0.622 247 A CB -1.025 18.114 19.000 0.232 0.000 0.824 247 A HN 0.487 nan 8.150 nan 0.000 0.444 248 A N -0.340 122.531 122.820 0.085 0.000 1.902 248 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 248 A C 2.101 179.486 177.584 -0.332 0.000 1.181 248 A CA 1.719 53.785 52.037 0.048 0.000 0.623 248 A CB -0.635 18.239 19.000 -0.209 0.000 0.818 248 A HN 0.745 nan 8.150 nan 0.000 0.443 249 L N -0.497 120.509 121.223 -0.362 0.000 2.201 249 L HA 0.037 4.377 4.340 -0.000 0.000 0.212 249 L C 2.477 179.174 176.870 -0.288 0.000 1.105 249 L CA 1.812 56.411 54.840 -0.402 0.000 0.775 249 L CB -0.569 41.321 42.059 -0.281 0.000 0.913 249 L HN 0.326 nan 8.230 nan 0.000 0.440 250 A N -0.541 122.190 122.820 -0.148 0.000 1.897 250 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 250 A C 2.203 179.739 177.584 -0.081 0.000 1.181 250 A CA 1.693 53.678 52.037 -0.087 0.000 0.620 250 A CB -0.712 18.279 19.000 -0.016 0.000 0.821 250 A HN 0.462 nan 8.150 nan 0.000 0.443 251 L N -0.649 120.551 121.223 -0.037 0.000 2.056 251 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 251 L C 2.532 179.370 176.870 -0.053 0.000 1.078 251 L CA 0.836 55.694 54.840 0.030 0.000 0.749 251 L CB -0.559 41.648 42.059 0.245 0.000 0.901 251 L HN 0.227 nan 8.230 nan 0.000 0.433 252 V N 0.179 119.913 119.914 -0.300 0.000 2.255 252 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 252 V C 2.533 178.468 176.094 -0.266 0.000 1.051 252 V CA 1.884 63.953 62.300 -0.385 0.000 1.018 252 V CB -0.517 30.898 31.823 -0.678 0.000 0.641 252 V HN 0.432 nan 8.190 nan 0.000 0.445 253 K N -0.407 119.799 120.400 -0.323 0.000 2.103 253 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 253 K C 1.840 178.387 176.600 -0.088 0.000 1.048 253 K CA 1.808 57.961 56.287 -0.223 0.000 0.930 253 K CB -0.393 31.983 32.500 -0.206 0.000 0.716 253 K HN 0.491 nan 8.250 nan 0.000 0.444 254 D N 1.019 121.380 120.400 -0.065 0.000 2.097 254 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 254 D C 1.875 178.178 176.300 0.006 0.000 0.989 254 D CA 0.913 54.904 54.000 -0.015 0.000 0.827 254 D CB -0.189 40.611 40.800 -0.000 0.000 0.966 254 D HN 0.131 nan 8.370 nan 0.000 0.456 255 I N 0.809 121.387 120.570 0.012 0.000 2.127 255 I HA -0.280 3.890 4.170 -0.000 0.000 0.241 255 I C 2.276 178.417 176.117 0.041 0.000 1.075 255 I CA 1.250 62.576 61.300 0.043 0.000 1.334 255 I CB -0.208 37.840 38.000 0.079 0.000 1.040 255 I HN -0.039 nan 8.210 nan 0.000 0.405 256 A N -0.854 121.981 122.820 0.025 0.000 2.067 256 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 256 A C 2.343 179.957 177.584 0.051 0.000 1.158 256 A CA 1.529 53.596 52.037 0.050 0.000 0.661 256 A CB -0.402 18.643 19.000 0.075 0.000 0.801 256 A HN 0.351 nan 8.150 nan 0.000 0.452 257 S N -1.045 114.675 115.700 0.034 0.000 2.527 257 S HA -0.018 4.452 4.470 -0.000 0.000 0.222 257 S C 0.998 175.621 174.600 0.039 0.000 0.985 257 S CA 0.905 59.126 58.200 0.036 0.000 0.921 257 S CB -0.077 63.137 63.200 0.023 0.000 0.772 257 S HN 0.631 nan 8.310 nan 0.000 0.529 258 D N 0.677 121.102 120.400 0.042 0.000 2.513 258 D HA 0.231 4.871 4.640 -0.000 0.000 0.222 258 D C 0.739 177.074 176.300 0.058 0.000 1.210 258 D CA -0.142 53.885 54.000 0.044 0.000 0.825 258 D CB 0.089 40.911 40.800 0.036 0.000 1.037 258 D HN 0.252 nan 8.370 nan 0.000 0.506 259 G N 0.952 109.793 108.800 0.069 0.000 2.460 259 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.230 259 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.230 259 G C 0.123 175.093 174.900 0.118 0.000 1.248 259 G CA -0.209 44.947 45.100 0.094 0.000 0.863 259 G HN 0.276 nan 8.290 nan 0.000 0.549 260 E N 0.905 121.202 120.200 0.162 0.000 2.729 260 E HA 0.173 4.523 4.350 -0.000 0.000 0.246 260 E C 1.418 178.126 176.600 0.180 0.000 0.984 260 E CA 0.848 57.333 56.400 0.141 0.000 0.951 260 E CB 0.111 29.855 29.700 0.073 0.000 0.914 260 E HN 0.984 nan 8.360 nan 0.000 0.509 261 G N 2.699 111.555 108.800 0.093 0.000 2.269 261 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.277 261 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.277 261 G C 0.537 175.491 174.900 0.090 0.000 1.008 261 G CA 0.428 45.578 45.100 0.083 0.000 0.774 261 G HN 0.750 nan 8.290 nan 0.000 0.511 262 A N -1.251 121.624 122.820 0.092 0.000 2.267 262 A HA 0.917 5.237 4.320 -0.000 0.000 0.276 262 A C 1.430 179.062 177.584 0.079 0.000 1.336 262 A CA 0.965 53.046 52.037 0.074 0.000 0.815 262 A CB 0.533 19.573 19.000 0.067 0.000 1.256 262 A HN 1.961 nan 8.150 nan 0.000 0.512 263 A N -1.716 121.156 122.820 0.086 0.000 2.654 263 A HA 0.370 4.690 4.320 -0.000 0.000 0.203 263 A C 0.034 177.654 177.584 0.060 0.000 1.306 263 A CA 0.504 52.590 52.037 0.080 0.000 1.041 263 A CB 0.044 19.112 19.000 0.112 0.000 1.217 263 A HN 0.868 nan 8.150 nan 0.000 0.510 264 K N -0.029 120.407 120.400 0.061 0.000 2.557 264 K HA 0.690 5.010 4.320 -0.000 0.000 0.261 264 K C -1.174 175.454 176.600 0.048 0.000 0.932 264 K CA -0.694 55.617 56.287 0.040 0.000 0.829 264 K CB 1.827 34.336 32.500 0.016 0.000 1.358 264 K HN 0.275 nan 8.250 nan 0.000 0.430 265 L N 2.913 124.165 121.223 0.050 0.000 2.399 265 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 265 L C -1.087 175.829 176.870 0.075 0.000 1.114 265 L CA -0.676 54.209 54.840 0.075 0.000 0.804 265 L CB 0.702 42.815 42.059 0.090 0.000 1.146 265 L HN 0.653 nan 8.230 nan 0.000 0.451 266 I N 3.597 124.222 120.570 0.091 0.000 2.498 266 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 266 I C -0.877 175.270 176.117 0.050 0.000 1.032 266 I CA -0.492 60.850 61.300 0.070 0.000 1.073 266 I CB 1.971 40.004 38.000 0.055 0.000 1.251 266 I HN 0.644 nan 8.210 nan 0.000 0.426 267 E N 6.243 126.442 120.200 -0.000 0.000 2.216 267 E HA 0.467 4.817 4.350 -0.000 0.000 0.260 267 E C -1.778 174.723 176.600 -0.164 0.000 0.880 267 E CA -0.618 55.673 56.400 -0.182 0.000 0.765 267 E CB 1.970 31.613 29.700 -0.096 0.000 1.174 267 E HN 0.408 nan 8.360 nan 0.000 0.417 268 V N 5.366 125.146 119.914 -0.223 0.000 2.304 268 V HA 0.180 4.300 4.120 -0.000 0.000 0.269 268 V C -0.172 175.839 176.094 -0.139 0.000 1.036 268 V CA -0.565 61.654 62.300 -0.135 0.000 0.840 268 V CB 0.825 32.595 31.823 -0.088 0.000 1.036 268 V HN 0.712 nan 8.190 nan 0.000 0.466 269 Q N 3.770 123.504 119.800 -0.110 0.000 2.406 269 Q HA 0.425 4.765 4.340 -0.000 0.000 0.242 269 Q C -0.686 175.282 176.000 -0.054 0.000 1.036 269 Q CA -0.287 55.464 55.803 -0.087 0.000 0.904 269 Q CB 1.672 30.365 28.738 -0.076 0.000 1.244 269 Q HN 0.599 nan 8.270 nan 0.000 0.478 270 V N 2.983 122.884 119.914 -0.021 0.000 2.427 270 V HA 0.474 4.594 4.120 -0.000 0.000 0.286 270 V C 0.393 176.492 176.094 0.009 0.000 1.034 270 V CA -0.314 61.984 62.300 -0.003 0.000 0.893 270 V CB 1.409 33.245 31.823 0.021 0.000 0.982 270 V HN 0.882 nan 8.190 nan 0.000 0.452 271 T N 0.124 114.676 114.554 -0.004 0.000 2.838 271 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 271 T C 0.690 175.389 174.700 -0.002 0.000 1.113 271 T CA -0.081 62.018 62.100 -0.001 0.000 1.008 271 T CB 1.686 70.545 68.868 -0.014 0.000 1.259 271 T HN 1.721 nan 8.240 nan 0.000 0.520 272 G N -0.030 108.769 108.800 -0.001 0.000 2.179 272 G HA2 0.100 4.060 3.960 -0.000 0.000 0.257 272 G HA3 0.100 4.060 3.960 -0.000 0.000 0.257 272 G C 0.497 175.397 174.900 -0.000 0.000 1.010 272 G CA 0.341 45.439 45.100 -0.003 0.000 0.736 272 G HN 1.456 nan 8.290 nan 0.000 0.513 273 A N -0.254 122.569 122.820 0.005 0.000 2.262 273 A HA 0.719 5.039 4.320 -0.000 0.000 0.273 273 A C 1.650 179.235 177.584 0.002 0.000 1.202 273 A CA 0.932 52.970 52.037 0.003 0.000 0.811 273 A CB 0.148 19.152 19.000 0.006 0.000 1.159 273 A HN 1.180 nan 8.150 nan 0.000 0.505 274 R N -0.845 119.654 120.500 -0.002 0.000 2.153 274 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 274 R C -0.524 175.777 176.300 0.001 0.000 1.072 274 R CA 1.464 57.563 56.100 -0.002 0.000 0.990 274 R CB -0.131 30.166 30.300 -0.005 0.000 0.889 274 R HN 0.800 nan 8.270 nan 0.000 0.452 275 D N -1.887 118.514 120.400 0.001 0.000 2.692 275 D HA 0.075 4.715 4.640 -0.000 0.000 0.290 275 D C -0.603 175.704 176.300 0.012 0.000 1.281 275 D CA -0.761 53.244 54.000 0.007 0.000 0.804 275 D CB 0.232 41.032 40.800 0.000 0.000 1.331 275 D HN -0.205 nan 8.370 nan 0.000 0.432 276 D N -0.077 120.342 120.400 0.032 0.000 2.144 276 D HA -0.019 4.621 4.640 -0.000 0.000 0.200 276 D C 1.946 178.221 176.300 -0.043 0.000 0.978 276 D CA 2.037 56.078 54.000 0.068 0.000 0.833 276 D CB -0.435 40.452 40.800 0.146 0.000 0.961 276 D HN 0.524 nan 8.370 nan 0.000 0.470 277 A N 0.948 123.726 122.820 -0.071 0.000 1.883 277 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 277 A C 2.155 179.656 177.584 -0.138 0.000 1.186 277 A CA 1.896 53.851 52.037 -0.136 0.000 0.624 277 A CB -0.786 18.163 19.000 -0.085 0.000 0.822 277 A HN 0.238 nan 8.150 nan 0.000 0.444 278 Q N -0.697 119.056 119.800 -0.078 0.000 2.050 278 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 278 Q C 2.234 178.196 176.000 -0.064 0.000 0.980 278 Q CA 1.630 57.395 55.803 -0.063 0.000 0.840 278 Q CB -0.347 28.370 28.738 -0.035 0.000 0.898 278 Q HN 0.613 nan 8.270 nan 0.000 0.424 279 A N 1.163 123.959 122.820 -0.039 0.000 1.978 279 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 279 A C 2.004 179.574 177.584 -0.023 0.000 1.170 279 A CA 1.768 53.806 52.037 0.002 0.000 0.636 279 A CB -0.500 18.544 19.000 0.074 0.000 0.810 279 A HN 0.392 nan 8.150 nan 0.000 0.448 280 K N -0.583 119.709 120.400 -0.180 0.000 2.031 280 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 280 K C 2.314 178.792 176.600 -0.203 0.000 1.049 280 K CA 1.013 57.080 56.287 -0.365 0.000 0.939 280 K CB -0.248 31.651 32.500 -1.002 0.000 0.717 280 K HN 0.383 nan 8.250 nan 0.000 0.438 281 R N 0.522 120.917 120.500 -0.176 0.000 2.113 281 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 281 R C 2.039 178.296 176.300 -0.072 0.000 1.142 281 R CA 2.065 58.099 56.100 -0.110 0.000 0.953 281 R CB -0.314 29.933 30.300 -0.089 0.000 0.860 281 R HN 0.120 nan 8.270 nan 0.000 0.438 282 V N -0.347 119.532 119.914 -0.059 0.000 2.358 282 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 282 V C 2.390 178.463 176.094 -0.034 0.000 1.047 282 V CA 1.984 64.260 62.300 -0.039 0.000 1.035 282 V CB -0.912 30.893 31.823 -0.031 0.000 0.658 282 V HN 0.639 nan 8.190 nan 0.000 0.452 283 G N -0.280 108.504 108.800 -0.027 0.000 2.408 283 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 283 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 283 G C 1.681 176.569 174.900 -0.020 0.000 1.150 283 G CA 0.484 45.574 45.100 -0.017 0.000 0.776 283 G HN 0.323 nan 8.290 nan 0.000 0.542 284 K N 0.460 120.844 120.400 -0.028 0.000 2.025 284 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 284 K C 2.754 179.341 176.600 -0.022 0.000 1.049 284 K CA 1.449 57.722 56.287 -0.023 0.000 0.933 284 K CB -1.028 31.449 32.500 -0.038 0.000 0.714 284 K HN 0.287 nan 8.250 nan 0.000 0.438 285 T N 1.445 115.982 114.554 -0.028 0.000 2.746 285 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 285 T C 2.138 176.826 174.700 -0.020 0.000 1.039 285 T CA 1.293 63.378 62.100 -0.025 0.000 1.142 285 T CB -0.311 68.541 68.868 -0.027 0.000 0.866 285 T HN -0.109 nan 8.240 nan 0.000 0.444 286 V N 0.958 120.859 119.914 -0.021 0.000 2.255 286 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 286 V C 2.562 178.651 176.094 -0.009 0.000 1.051 286 V CA 1.397 63.688 62.300 -0.015 0.000 1.018 286 V CB -0.708 31.101 31.823 -0.023 0.000 0.641 286 V HN 0.306 nan 8.190 nan 0.000 0.445 287 V N 0.554 120.461 119.914 -0.011 0.000 3.141 287 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 287 V C 1.678 177.767 176.094 -0.009 0.000 1.126 287 V CA 1.494 63.791 62.300 -0.005 0.000 1.141 287 V CB -0.570 31.250 31.823 -0.005 0.000 0.743 287 V HN 0.607 nan 8.190 nan 0.000 0.492 288 N N -0.305 118.386 118.700 -0.015 0.000 2.236 288 N HA 0.085 4.825 4.740 -0.000 0.000 0.196 288 N C 0.705 176.198 175.510 -0.028 0.000 1.114 288 N CA 0.320 53.356 53.050 -0.024 0.000 0.859 288 N CB 0.535 39.009 38.487 -0.020 0.000 0.982 288 N HN 0.363 nan 8.380 nan 0.000 0.493 289 S N 2.241 117.928 115.700 -0.021 0.000 2.443 289 S HA 0.192 4.662 4.470 -0.000 0.000 0.284 289 S C -1.488 173.097 174.600 -0.024 0.000 1.206 289 S CA -1.259 56.930 58.200 -0.019 0.000 1.074 289 S CB 1.041 64.234 63.200 -0.010 0.000 0.963 289 S HN -0.051 nan 8.310 nan 0.000 0.501 290 P HA -0.118 nan 4.420 nan 0.000 0.216 290 P C 1.260 178.544 177.300 -0.027 0.000 1.150 290 P CA 1.138 64.213 63.100 -0.043 0.000 0.843 290 P CB 0.064 31.739 31.700 -0.042 0.000 0.787 291 L N -1.658 119.554 121.223 -0.018 0.000 2.093 291 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 291 L C 2.363 179.235 176.870 0.002 0.000 1.085 291 L CA 1.098 55.931 54.840 -0.011 0.000 0.755 291 L CB -0.997 41.052 42.059 -0.017 0.000 0.904 291 L HN -0.135 nan 8.230 nan 0.000 0.435 292 V N 0.032 119.952 119.914 0.009 0.000 2.358 292 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 292 V C 2.437 178.554 176.094 0.038 0.000 1.047 292 V CA 1.724 64.045 62.300 0.036 0.000 1.035 292 V CB -0.498 31.348 31.823 0.039 0.000 0.658 292 V HN 0.410 nan 8.190 nan 0.000 0.452 293 K N 0.428 120.836 120.400 0.013 0.000 2.097 293 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 293 K C 2.172 178.790 176.600 0.031 0.000 1.049 293 K CA 1.940 58.231 56.287 0.007 0.000 0.933 293 K CB -0.423 32.052 32.500 -0.041 0.000 0.717 293 K HN 0.725 nan 8.250 nan 0.000 0.442 294 T N -1.147 113.421 114.554 0.024 0.000 2.978 294 T HA 0.094 4.444 4.350 -0.000 0.000 0.262 294 T C 2.150 176.894 174.700 0.074 0.000 1.063 294 T CA 0.645 62.780 62.100 0.058 0.000 1.140 294 T CB -0.134 68.749 68.868 0.025 0.000 0.886 294 T HN 0.134 nan 8.240 nan 0.000 0.470 295 A N 1.553 124.394 122.820 0.035 0.000 1.883 295 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 295 A C 2.601 180.183 177.584 -0.003 0.000 1.186 295 A CA 1.699 53.740 52.037 0.008 0.000 0.624 295 A CB -1.229 17.775 19.000 0.007 0.000 0.822 295 A HN 0.378 nan 8.150 nan 0.000 0.444 296 V N -0.325 119.606 119.914 0.028 0.000 2.343 296 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 296 V C 2.492 178.594 176.094 0.013 0.000 1.051 296 V CA 2.498 64.806 62.300 0.014 0.000 1.036 296 V CB -1.070 30.785 31.823 0.054 0.000 0.654 296 V HN 0.873 nan 8.190 nan 0.000 0.451 297 H N 1.016 120.069 119.070 -0.027 0.000 2.422 297 H HA -0.086 4.471 4.556 0.002 0.000 0.298 297 H C 1.962 177.271 175.328 -0.031 0.000 1.098 297 H CA 1.698 57.731 56.048 -0.025 0.000 1.315 297 H CB -0.361 29.390 29.762 -0.018 0.000 1.382 297 H HN 0.392 nan 8.280 nan 0.000 0.523 298 G N -1.748 106.972 108.800 -0.134 0.000 3.233 298 G HA2 0.040 4.000 3.960 -0.000 0.000 0.227 298 G HA3 0.040 4.000 3.960 -0.000 0.000 0.227 298 G C 0.407 175.211 174.900 -0.159 0.000 1.175 298 G CA 0.291 45.283 45.100 -0.181 0.000 0.781 298 G HN 0.583 nan 8.290 nan 0.000 0.542 299 C N 0.391 119.597 119.300 -0.157 0.000 4.356 299 C HA -0.139 4.321 4.460 -0.000 0.000 0.296 299 C C 0.289 175.188 174.990 -0.152 0.000 1.424 299 C CA 0.247 59.177 59.018 -0.146 0.000 2.000 299 C CB -2.375 25.286 27.740 -0.133 0.000 1.262 299 C HN 0.658 nan 8.230 nan 0.000 0.789 300 D N 0.524 120.832 120.400 -0.154 0.000 2.303 300 D HA 0.453 5.093 4.640 -0.000 0.000 0.236 300 D C -2.196 173.934 176.300 -0.283 0.000 1.068 300 D CA -1.973 51.926 54.000 -0.169 0.000 0.830 300 D CB 1.275 42.008 40.800 -0.111 0.000 1.109 300 D HN 0.109 nan 8.370 nan 0.000 0.496 301 P HA 0.157 nan 4.420 nan 0.000 0.226 301 P C -0.486 176.662 177.300 -0.253 0.000 1.783 301 P CA -0.366 62.236 63.100 -0.829 0.000 0.980 301 P CB -0.317 31.023 31.700 -0.600 0.000 1.967 302 N N 1.904 120.554 118.700 -0.083 0.000 3.124 302 N HA -0.012 4.728 4.740 -0.000 0.000 0.284 302 N C 1.133 176.723 175.510 0.133 0.000 1.209 302 N CA -0.449 52.589 53.050 -0.020 0.000 1.149 302 N CB 0.023 38.477 38.487 -0.054 0.000 1.434 302 N HN 0.399 nan 8.380 nan 0.000 0.529 303 W N 1.530 123.010 121.300 0.300 0.000 2.421 303 W HA 0.000 4.659 4.660 -0.002 0.000 0.270 303 W C 1.048 177.598 176.519 0.052 0.000 1.233 303 W CA 0.578 58.065 57.345 0.237 0.000 1.226 303 W CB -0.991 28.616 29.460 0.246 0.000 1.121 303 W HN 0.261 nan 8.180 nan 0.000 0.579 304 G N 1.513 109.972 108.800 -0.567 0.000 2.448 304 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 304 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 304 G C 1.852 176.648 174.900 -0.174 0.000 1.127 304 G CA 0.669 45.450 45.100 -0.531 0.000 0.766 304 G HN 0.278 nan 8.290 nan 0.000 0.552 305 R N -0.501 119.940 120.500 -0.098 0.000 2.127 305 R HA 0.118 4.458 4.340 -0.000 0.000 0.217 305 R C 2.586 178.893 176.300 0.012 0.000 1.074 305 R CA 0.512 56.591 56.100 -0.035 0.000 0.991 305 R CB -0.227 30.062 30.300 -0.017 0.000 0.895 305 R HN 0.271 nan 8.270 nan 0.000 0.450 306 V N 1.244 121.199 119.914 0.069 0.000 2.295 306 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 306 V C 2.458 178.558 176.094 0.010 0.000 1.049 306 V CA 2.030 64.362 62.300 0.054 0.000 1.024 306 V CB -0.686 31.178 31.823 0.067 0.000 0.648 306 V HN 0.372 nan 8.190 nan 0.000 0.447 307 A N 0.074 122.909 122.820 0.024 0.000 1.865 307 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 307 A C 2.296 179.857 177.584 -0.038 0.000 1.191 307 A CA 2.476 54.488 52.037 -0.042 0.000 0.623 307 A CB -0.693 18.289 19.000 -0.030 0.000 0.826 307 A HN 0.441 nan 8.150 nan 0.000 0.444 308 M N 0.217 119.798 119.600 -0.032 0.000 2.110 308 M HA -0.265 4.215 4.480 -0.000 0.000 0.257 308 M C 2.263 178.548 176.300 -0.025 0.000 1.071 308 M CA 2.643 57.924 55.300 -0.030 0.000 1.096 308 M CB -1.097 31.482 32.600 -0.035 0.000 1.300 308 M HN 0.437 nan 8.290 nan 0.000 0.411 309 A N 0.639 123.447 122.820 -0.021 0.000 1.883 309 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 309 A C 2.167 179.737 177.584 -0.024 0.000 1.186 309 A CA 2.098 54.123 52.037 -0.019 0.000 0.624 309 A CB -1.094 17.898 19.000 -0.013 0.000 0.822 309 A HN 0.673 nan 8.150 nan 0.000 0.444 310 I N -0.323 120.230 120.570 -0.029 0.000 2.208 310 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 310 I C 2.653 178.753 176.117 -0.027 0.000 1.097 310 I CA 1.209 62.490 61.300 -0.032 0.000 1.363 310 I CB -0.682 37.291 38.000 -0.044 0.000 1.051 310 I HN 0.424 nan 8.210 nan 0.000 0.413 311 G N 0.774 109.558 108.800 -0.027 0.000 2.448 311 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 311 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 311 G C 1.641 176.531 174.900 -0.017 0.000 1.127 311 G CA 0.333 45.421 45.100 -0.020 0.000 0.766 311 G HN 0.350 nan 8.290 nan 0.000 0.552 312 K N -0.415 119.974 120.400 -0.018 0.000 2.360 312 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 312 K C 0.618 177.208 176.600 -0.017 0.000 1.046 312 K CA 0.288 56.565 56.287 -0.017 0.000 0.940 312 K CB -0.232 32.257 32.500 -0.018 0.000 0.748 312 K HN 0.239 nan 8.250 nan 0.000 0.465 313 C N 2.661 121.950 119.300 -0.019 0.000 3.025 313 C HA 0.079 4.539 4.460 -0.000 0.000 0.547 313 C C 1.835 176.815 174.990 -0.016 0.000 1.058 313 C CA -0.441 58.565 59.018 -0.020 0.000 1.164 313 C CB -1.879 25.847 27.740 -0.024 0.000 1.405 313 C HN 0.397 nan 8.230 nan 0.000 0.610 314 S N -0.722 114.970 115.700 -0.014 0.000 2.522 314 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 314 S C 0.898 175.492 174.600 -0.010 0.000 0.986 314 S CA 0.872 59.066 58.200 -0.010 0.000 0.929 314 S CB -0.134 63.061 63.200 -0.009 0.000 0.769 314 S HN 0.648 nan 8.310 nan 0.000 0.529 315 D N 1.796 122.189 120.400 -0.012 0.000 2.339 315 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 315 D C -0.368 175.925 176.300 -0.012 0.000 1.050 315 D CA 0.297 54.290 54.000 -0.012 0.000 0.856 315 D CB -0.042 40.750 40.800 -0.013 0.000 0.922 315 D HN 0.437 nan 8.370 nan 0.000 0.518 316 D N 0.910 121.303 120.400 -0.013 0.000 2.767 316 D HA 0.002 4.642 4.640 -0.000 0.000 0.241 316 D C 1.267 177.562 176.300 -0.008 0.000 1.187 316 D CA 0.128 54.120 54.000 -0.013 0.000 0.999 316 D CB 0.581 41.371 40.800 -0.016 0.000 1.042 316 D HN 0.084 nan 8.370 nan 0.000 0.510 317 T N -2.007 112.543 114.554 -0.006 0.000 3.163 317 T HA -0.128 4.222 4.350 -0.000 0.000 0.260 317 T C 0.926 175.625 174.700 -0.001 0.000 1.156 317 T CA 0.191 62.290 62.100 -0.003 0.000 1.072 317 T CB 0.064 68.931 68.868 -0.002 0.000 0.937 317 T HN 0.117 nan 8.240 nan 0.000 0.528 318 D N 0.542 120.940 120.400 -0.003 0.000 2.349 318 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 318 D C 0.594 176.895 176.300 0.001 0.000 1.063 318 D CA -0.483 53.516 54.000 -0.001 0.000 0.847 318 D CB -0.443 40.355 40.800 -0.003 0.000 0.933 318 D HN 0.478 nan 8.370 nan 0.000 0.513 319 I N 1.889 122.459 120.570 -0.000 0.000 2.483 319 I HA 0.022 4.192 4.170 -0.000 0.000 0.291 319 I C 0.079 176.202 176.117 0.010 0.000 1.112 319 I CA 0.052 61.353 61.300 0.002 0.000 1.350 319 I CB 0.225 38.223 38.000 -0.003 0.000 1.419 319 I HN -0.160 nan 8.210 nan 0.000 0.523 320 D N 6.747 127.157 120.400 0.017 0.000 2.329 320 D HA 0.080 4.720 4.640 -0.000 0.000 0.232 320 D C 1.061 177.390 176.300 0.048 0.000 1.088 320 D CA -0.462 53.554 54.000 0.026 0.000 0.835 320 D CB 1.333 42.145 40.800 0.021 0.000 1.078 320 D HN 0.581 nan 8.370 nan 0.000 0.495 321 Q N 2.120 121.955 119.800 0.058 0.000 2.439 321 Q HA -0.113 4.227 4.340 -0.000 0.000 0.211 321 Q C 0.600 176.705 176.000 0.175 0.000 0.978 321 Q CA 1.254 57.118 55.803 0.101 0.000 0.897 321 Q CB 0.124 28.914 28.738 0.087 0.000 0.956 321 Q HN 0.502 nan 8.270 nan 0.000 0.483 322 E N 0.455 120.717 120.200 0.102 0.000 2.385 322 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 322 E C 1.352 177.973 176.600 0.034 0.000 1.013 322 E CA 0.150 56.590 56.400 0.066 0.000 0.866 322 E CB 0.395 30.113 29.700 0.031 0.000 0.832 322 E HN 0.393 nan 8.360 nan 0.000 0.500 323 R N 0.008 120.536 120.500 0.047 0.000 2.365 323 R HA 0.166 4.506 4.340 -0.000 0.000 0.223 323 R C 0.172 176.497 176.300 0.042 0.000 0.899 323 R CA -0.124 55.989 56.100 0.022 0.000 1.059 323 R CB 0.952 31.259 30.300 0.011 0.000 1.086 323 R HN -0.103 nan 8.270 nan 0.000 0.522 324 V N 2.544 122.519 119.914 0.102 0.000 2.637 324 V HA 0.072 4.192 4.120 -0.000 0.000 0.296 324 V C 0.607 176.814 176.094 0.188 0.000 1.046 324 V CA 0.154 62.524 62.300 0.117 0.000 1.066 324 V CB 1.198 33.081 31.823 0.100 0.000 0.968 324 V HN 0.311 nan 8.190 nan 0.000 0.483 325 T N 3.600 118.211 114.554 0.094 0.000 2.863 325 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 325 T C -0.903 173.818 174.700 0.036 0.000 1.009 325 T CA -0.634 61.511 62.100 0.075 0.000 0.989 325 T CB 1.478 70.330 68.868 -0.028 0.000 1.004 325 T HN 0.335 nan 8.240 nan 0.000 0.455 326 I N 2.679 123.263 120.570 0.024 0.000 2.545 326 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 326 I C -0.164 175.869 176.117 -0.141 0.000 1.040 326 I CA -1.128 60.122 61.300 -0.083 0.000 1.068 326 I CB 2.259 40.208 38.000 -0.084 0.000 1.251 326 I HN 0.835 nan 8.210 nan 0.000 0.424 327 R N 4.377 124.746 120.500 -0.218 0.000 2.725 327 R HA 0.658 4.998 4.340 -0.000 0.000 0.277 327 R C -2.126 173.991 176.300 -0.305 0.000 0.987 327 R CA -0.679 55.314 56.100 -0.178 0.000 0.901 327 R CB 1.679 31.922 30.300 -0.096 0.000 1.207 327 R HN 0.268 nan 8.270 nan 0.000 0.463 328 F N 1.987 121.970 119.950 0.054 0.000 2.402 328 F HA 0.567 5.095 4.527 0.002 0.000 0.355 328 F C 1.183 176.944 175.800 -0.065 0.000 1.123 328 F CA 0.803 58.870 58.000 0.111 0.000 1.021 328 F CB 1.790 40.913 39.000 0.204 0.000 1.160 328 F HN 1.070 nan 8.300 nan 0.000 0.451 329 G N 3.222 111.927 108.800 -0.160 0.000 2.523 329 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.271 329 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.271 329 G C 0.869 175.647 174.900 -0.203 0.000 1.146 329 G CA 0.189 44.955 45.100 -0.557 0.000 0.961 329 G HN 0.455 nan 8.290 nan 0.000 0.549 330 E N 0.071 120.178 120.200 -0.155 0.000 2.415 330 E HA 0.196 4.546 4.350 -0.000 0.000 0.197 330 E C 1.238 177.807 176.600 -0.052 0.000 1.007 330 E CA 0.653 57.003 56.400 -0.084 0.000 0.890 330 E CB 0.387 30.047 29.700 -0.066 0.000 0.891 330 E HN 0.448 nan 8.360 nan 0.000 0.496 331 V N 2.989 122.884 119.914 -0.032 0.000 2.470 331 V HA 0.030 4.150 4.120 -0.000 0.000 0.276 331 V C 0.457 176.563 176.094 0.019 0.000 1.040 331 V CA -0.226 62.078 62.300 0.007 0.000 1.008 331 V CB 0.541 32.390 31.823 0.044 0.000 0.990 331 V HN 0.096 nan 8.190 nan 0.000 0.477 332 E N 4.021 124.213 120.200 -0.014 0.000 2.259 332 E HA 0.310 4.660 4.350 -0.000 0.000 0.281 332 E C 0.520 177.097 176.600 -0.039 0.000 1.037 332 E CA -0.461 55.914 56.400 -0.042 0.000 0.854 332 E CB 1.534 31.191 29.700 -0.072 0.000 1.051 332 E HN 0.613 nan 8.360 nan 0.000 0.409 333 V N 2.505 122.389 119.914 -0.050 0.000 3.645 333 V HA 0.311 4.431 4.120 -0.000 0.000 0.275 333 V C -0.272 175.539 176.094 -0.472 0.000 1.356 333 V CA -0.208 62.034 62.300 -0.097 0.000 1.051 333 V CB -0.476 31.460 31.823 0.188 0.000 0.828 333 V HN 0.638 nan 8.190 nan 0.000 0.441 334 Y N 1.835 121.787 120.300 -0.580 0.000 2.354 334 Y HA 0.795 5.345 4.550 -0.001 0.000 0.330 334 Y C -3.162 172.508 175.900 -0.384 0.000 1.011 334 Y CA -2.604 55.053 58.100 -0.739 0.000 1.099 334 Y CB 2.679 40.563 38.460 -0.960 0.000 1.179 334 Y HN 0.002 nan 8.280 nan 0.000 0.442 335 P HA 0.268 nan 4.420 nan 0.000 0.274 335 P C -2.736 174.228 177.300 -0.560 0.000 1.237 335 P CA -1.339 61.111 63.100 -1.082 0.000 0.793 335 P CB 0.281 31.517 31.700 -0.773 0.000 0.977 336 P HA 0.261 nan 4.420 nan 0.000 0.275 336 P C 0.149 177.376 177.300 -0.121 0.000 1.227 336 P CA 0.282 63.265 63.100 -0.194 0.000 0.781 336 P CB 0.228 31.921 31.700 -0.013 0.000 0.906 337 D N 0.562 120.966 120.400 0.007 0.000 3.168 337 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 337 D C 1.629 177.939 176.300 0.016 0.000 1.310 337 D CA 0.664 54.670 54.000 0.011 0.000 1.348 337 D CB -1.116 39.689 40.800 0.008 0.000 0.925 337 D HN 0.297 nan 8.370 nan 0.000 0.185 338 D N -0.299 120.109 120.400 0.014 0.000 2.218 338 D HA 0.240 4.880 4.640 -0.000 0.000 0.204 338 D C 2.201 178.511 176.300 0.015 0.000 0.976 338 D CA 2.492 56.502 54.000 0.016 0.000 0.853 338 D CB -0.612 40.195 40.800 0.012 0.000 0.939 338 D HN 0.673 nan 8.370 nan 0.000 0.481 339 A N -0.072 122.756 122.820 0.013 0.000 1.898 339 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 339 A C 2.344 179.938 177.584 0.017 0.000 1.181 339 A CA 1.140 53.184 52.037 0.013 0.000 0.620 339 A CB -0.327 18.678 19.000 0.009 0.000 0.819 339 A HN 0.480 nan 8.150 nan 0.000 0.442 340 L N -0.881 120.353 121.223 0.018 0.000 2.156 340 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 340 L C 3.276 180.168 176.870 0.037 0.000 1.095 340 L CA 1.098 55.952 54.840 0.024 0.000 0.770 340 L CB -0.547 41.525 42.059 0.021 0.000 0.914 340 L HN 0.495 nan 8.230 nan 0.000 0.439 341 R N 0.384 120.906 120.500 0.036 0.000 2.092 341 R HA 0.010 4.350 4.340 -0.000 0.000 0.231 341 R C 2.274 178.593 176.300 0.032 0.000 1.119 341 R CA 1.494 57.618 56.100 0.040 0.000 0.970 341 R CB -1.548 28.773 30.300 0.036 0.000 0.864 341 R HN 0.462 nan 8.270 nan 0.000 0.440 342 A N 0.544 123.379 122.820 0.025 0.000 1.968 342 A HA 0.372 4.692 4.320 -0.000 0.000 0.217 342 A C 2.773 180.374 177.584 0.029 0.000 1.169 342 A CA 1.419 53.469 52.037 0.021 0.000 0.638 342 A CB -0.606 18.403 19.000 0.016 0.000 0.812 342 A HN 0.849 nan 8.150 nan 0.000 0.446 343 A N -0.351 122.490 122.820 0.034 0.000 1.877 343 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 343 A C 2.196 179.823 177.584 0.072 0.000 1.186 343 A CA 1.848 53.911 52.037 0.043 0.000 0.620 343 A CB -0.909 18.109 19.000 0.030 0.000 0.822 343 A HN 0.373 nan 8.150 nan 0.000 0.443 344 V N -0.186 119.774 119.914 0.076 0.000 2.358 344 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 344 V C 3.036 179.173 176.094 0.072 0.000 1.047 344 V CA 1.810 64.177 62.300 0.111 0.000 1.035 344 V CB -1.203 30.683 31.823 0.105 0.000 0.658 344 V HN 0.614 nan 8.190 nan 0.000 0.452 345 A N -0.601 122.235 122.820 0.026 0.000 1.902 345 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 345 A C 2.229 179.814 177.584 0.002 0.000 1.181 345 A CA 1.610 53.641 52.037 -0.011 0.000 0.623 345 A CB -0.412 18.581 19.000 -0.012 0.000 0.818 345 A HN 0.483 nan 8.150 nan 0.000 0.443 346 E N -0.828 119.392 120.200 0.034 0.000 2.106 346 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 346 E C 1.819 178.462 176.600 0.072 0.000 0.984 346 E CA 1.495 57.919 56.400 0.041 0.000 0.806 346 E CB -0.418 29.310 29.700 0.047 0.000 0.750 346 E HN 0.859 nan 8.360 nan 0.000 0.458 347 H N 0.172 119.245 119.070 0.005 0.000 2.353 347 H HA -0.039 4.516 4.556 -0.001 0.000 0.300 347 H C 1.884 177.218 175.328 0.010 0.000 1.090 347 H CA 1.264 57.326 56.048 0.024 0.000 1.327 347 H CB -0.134 29.663 29.762 0.057 0.000 1.383 347 H HN 0.027 nan 8.280 nan 0.000 0.508 348 L N -0.133 121.019 121.223 -0.118 0.000 2.418 348 L HA 0.091 4.431 4.340 -0.000 0.000 0.218 348 L C 2.269 179.052 176.870 -0.146 0.000 1.125 348 L CA 0.667 55.386 54.840 -0.202 0.000 0.835 348 L CB -0.083 41.851 42.059 -0.207 0.000 0.953 348 L HN 0.172 nan 8.230 nan 0.000 0.454 349 R N -0.533 119.910 120.500 -0.095 0.000 2.236 349 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 349 R C 1.243 177.505 176.300 -0.064 0.000 1.036 349 R CA 0.473 56.529 56.100 -0.074 0.000 1.001 349 R CB -0.299 29.974 30.300 -0.046 0.000 0.896 349 R HN 0.347 nan 8.270 nan 0.000 0.464 350 G N 1.261 110.018 108.800 -0.072 0.000 2.611 350 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.273 350 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.273 350 G C 0.032 174.899 174.900 -0.055 0.000 1.305 350 G CA -0.150 44.920 45.100 -0.050 0.000 1.010 350 G HN 0.212 nan 8.290 nan 0.000 0.509 351 D N -2.077 118.309 120.400 -0.024 0.000 2.360 351 D HA 0.050 4.690 4.640 -0.000 0.000 0.210 351 D C 0.366 176.666 176.300 0.001 0.000 1.047 351 D CA 0.279 54.275 54.000 -0.008 0.000 0.854 351 D CB 0.366 41.171 40.800 0.009 0.000 0.936 351 D HN 0.448 nan 8.370 nan 0.000 0.514 352 E N 0.587 120.784 120.200 -0.005 0.000 2.235 352 E HA 0.417 4.767 4.350 -0.000 0.000 0.252 352 E C -1.190 175.403 176.600 -0.012 0.000 0.886 352 E CA -0.711 55.705 56.400 0.026 0.000 0.767 352 E CB 2.671 32.411 29.700 0.067 0.000 1.205 352 E HN -0.090 nan 8.360 nan 0.000 0.421 353 V N 3.190 123.087 119.914 -0.027 0.000 2.483 353 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 353 V C -0.108 176.072 176.094 0.143 0.000 1.035 353 V CA -0.783 61.453 62.300 -0.105 0.000 0.896 353 V CB 1.891 33.649 31.823 -0.108 0.000 0.986 353 V HN 0.398 nan 8.190 nan 0.000 0.447 354 V N 6.307 126.471 119.914 0.418 0.000 2.378 354 V HA 0.488 4.608 4.120 -0.000 0.000 0.288 354 V C -0.212 176.014 176.094 0.218 0.000 1.016 354 V CA -0.372 62.095 62.300 0.278 0.000 0.840 354 V CB 1.553 33.499 31.823 0.206 0.000 0.994 354 V HN 0.666 nan 8.190 nan 0.000 0.431 355 I N 4.464 125.065 120.570 0.051 0.000 2.307 355 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 355 I C 0.903 176.946 176.117 -0.124 0.000 1.021 355 I CA -0.059 61.176 61.300 -0.108 0.000 1.224 355 I CB 1.429 39.361 38.000 -0.113 0.000 1.376 355 I HN 0.703 nan 8.210 nan 0.000 0.470 356 G N 7.249 115.956 108.800 -0.155 0.000 2.348 356 G HA2 0.770 4.730 3.960 -0.000 0.000 0.312 356 G HA3 0.770 4.730 3.960 -0.000 0.000 0.312 356 G C -0.727 174.098 174.900 -0.125 0.000 1.126 356 G CA -0.380 44.651 45.100 -0.115 0.000 0.865 356 G HN 0.522 nan 8.290 nan 0.000 0.474 357 I N 1.398 121.916 120.570 -0.086 0.000 2.500 357 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 357 I C -1.425 174.667 176.117 -0.042 0.000 1.063 357 I CA -0.613 60.646 61.300 -0.068 0.000 1.062 357 I CB 2.534 40.496 38.000 -0.063 0.000 1.223 357 I HN 0.458 nan 8.210 nan 0.000 0.435 358 D N 5.533 125.914 120.400 -0.032 0.000 2.278 358 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 358 D C 0.393 176.688 176.300 -0.008 0.000 1.052 358 D CA -0.415 53.573 54.000 -0.021 0.000 0.834 358 D CB 1.693 42.479 40.800 -0.024 0.000 1.194 358 D HN 0.416 nan 8.370 nan 0.000 0.481 359 L N 3.179 124.398 121.223 -0.007 0.000 2.554 359 L HA 0.346 4.686 4.340 -0.000 0.000 0.225 359 L C 1.003 177.873 176.870 0.001 0.000 1.104 359 L CA 0.080 54.920 54.840 -0.001 0.000 0.866 359 L CB -0.216 41.841 42.059 -0.004 0.000 1.047 359 L HN 0.702 nan 8.230 nan 0.000 0.468 360 A N 0.731 123.549 122.820 -0.004 0.000 2.610 360 A HA -0.218 4.102 4.320 -0.000 0.000 0.299 360 A C 0.838 178.420 177.584 -0.004 0.000 1.487 360 A CA 1.160 53.193 52.037 -0.006 0.000 0.743 360 A CB -1.996 17.000 19.000 -0.007 0.000 1.070 360 A HN 0.511 nan 8.150 nan 0.000 0.439 361 I N -2.602 117.966 120.570 -0.004 0.000 3.623 361 I HA 0.510 4.680 4.170 -0.000 0.000 0.253 361 I C 1.431 177.546 176.117 -0.003 0.000 1.144 361 I CA 0.630 61.929 61.300 -0.003 0.000 1.461 361 I CB -0.073 37.925 38.000 -0.002 0.000 1.575 361 I HN 0.669 nan 8.210 nan 0.000 0.445 362 A N 0.454 123.273 122.820 -0.002 0.000 4.106 362 A HA 0.582 4.902 4.320 -0.000 0.000 0.175 362 A C 0.221 177.804 177.584 -0.000 0.000 0.668 362 A CA 0.607 52.643 52.037 -0.001 0.000 0.819 362 A CB -0.604 18.396 19.000 -0.000 0.000 1.738 362 A HN 0.200 nan 8.150 nan 0.000 0.848 363 D N -0.328 120.074 120.400 0.002 0.000 2.398 363 D HA 0.445 5.085 4.640 -0.000 0.000 0.210 363 D C 0.927 177.234 176.300 0.012 0.000 1.094 363 D CA 0.570 54.573 54.000 0.004 0.000 0.839 363 D CB -0.124 40.677 40.800 0.002 0.000 0.963 363 D HN 1.146 nan 8.370 nan 0.000 0.506 364 G N 0.016 108.826 108.800 0.016 0.000 2.225 364 G HA2 0.497 4.457 3.960 -0.000 0.000 0.245 364 G HA3 0.497 4.457 3.960 -0.000 0.000 0.245 364 G C 0.137 175.063 174.900 0.043 0.000 1.249 364 G CA 0.801 45.920 45.100 0.031 0.000 0.919 364 G HN 1.102 nan 8.290 nan 0.000 0.486 365 A N 1.716 124.581 122.820 0.074 0.000 2.515 365 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 365 A C -1.388 176.306 177.584 0.183 0.000 1.059 365 A CA -0.627 51.458 52.037 0.080 0.000 0.698 365 A CB 1.768 20.784 19.000 0.027 0.000 1.289 365 A HN 1.236 nan 8.150 nan 0.000 0.404 366 F N 0.144 120.075 119.950 -0.032 0.000 2.704 366 F HA 0.520 5.047 4.527 -0.000 0.000 0.312 366 F C -0.692 175.073 175.800 -0.058 0.000 1.108 366 F CA 0.172 58.153 58.000 -0.031 0.000 1.005 366 F CB 1.901 40.886 39.000 -0.026 0.000 1.277 366 F HN 0.556 nan 8.300 nan 0.000 0.445 367 T N 5.012 119.430 114.554 -0.226 0.000 2.807 367 T HA 0.672 5.022 4.350 -0.000 0.000 0.279 367 T C -0.706 173.910 174.700 -0.139 0.000 0.993 367 T CA -0.550 61.441 62.100 -0.182 0.000 0.970 367 T CB 1.350 70.054 68.868 -0.274 0.000 0.950 367 T HN 0.656 nan 8.240 nan 0.000 0.441 368 V N 1.342 121.156 119.914 -0.166 0.000 3.166 368 V HA 0.856 4.976 4.120 -0.000 0.000 0.317 368 V C -1.790 174.030 176.094 -0.457 0.000 1.136 368 V CA -1.027 61.211 62.300 -0.103 0.000 1.035 368 V CB 1.573 33.441 31.823 0.074 0.000 1.110 368 V HN 0.805 nan 8.190 nan 0.000 0.450 369 Y N 0.076 120.398 120.300 0.035 0.000 2.524 369 Y HA 0.933 5.483 4.550 -0.001 0.000 0.347 369 Y C 0.586 176.496 175.900 0.017 0.000 1.005 369 Y CA 0.237 58.345 58.100 0.014 0.000 1.025 369 Y CB 2.572 41.024 38.460 -0.013 0.000 1.275 369 Y HN 1.239 nan 8.280 nan 0.000 0.460 370 G N -0.297 108.596 108.800 0.156 0.000 2.490 370 G HA2 0.550 4.510 3.960 -0.000 0.000 0.308 370 G HA3 0.550 4.510 3.960 -0.000 0.000 0.308 370 G C -1.461 173.485 174.900 0.076 0.000 1.286 370 G CA -0.321 44.833 45.100 0.091 0.000 0.825 370 G HN 1.063 nan 8.290 nan 0.000 0.479 371 C N -0.580 118.744 119.300 0.040 0.000 3.285 371 C HA 0.873 5.333 4.460 -0.000 0.000 0.320 371 C C -0.341 174.657 174.990 0.012 0.000 1.411 371 C CA -0.500 58.540 59.018 0.036 0.000 1.429 371 C CB 1.382 29.146 27.740 0.039 0.000 1.812 371 C HN 1.021 nan 8.230 nan 0.000 0.454 372 D N 0.508 120.926 120.400 0.030 0.000 2.371 372 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 372 D C -0.656 175.619 176.300 -0.042 0.000 1.218 372 D CA -0.220 53.799 54.000 0.031 0.000 0.945 372 D CB 0.567 41.436 40.800 0.115 0.000 1.137 372 D HN 0.668 nan 8.370 nan 0.000 0.464 373 L N 0.269 121.442 121.223 -0.084 0.000 2.322 373 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 373 L C -0.249 176.422 176.870 -0.332 0.000 1.014 373 L CA -0.001 54.725 54.840 -0.190 0.000 0.815 373 L CB 1.434 43.386 42.059 -0.178 0.000 1.247 373 L HN 0.804 nan 8.230 nan 0.000 0.421 374 T N -0.247 114.120 114.554 -0.311 0.000 2.887 374 T HA 0.455 4.805 4.350 -0.000 0.000 0.292 374 T C 0.549 175.140 174.700 -0.183 0.000 1.087 374 T CA -0.559 61.237 62.100 -0.505 0.000 1.009 374 T CB 1.182 69.852 68.868 -0.331 0.000 1.203 374 T HN 0.649 nan 8.240 nan 0.000 0.518 375 E N 0.372 120.483 120.200 -0.147 0.000 2.204 375 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 375 E C 2.176 178.779 176.600 0.005 0.000 0.989 375 E CA 0.876 57.257 56.400 -0.033 0.000 0.824 375 E CB -0.544 29.150 29.700 -0.011 0.000 0.756 375 E HN 0.855 nan 8.360 nan 0.000 0.477 376 G N 1.211 110.015 108.800 0.007 0.000 2.446 376 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 376 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 376 G C 1.411 176.331 174.900 0.034 0.000 1.168 376 G CA 0.966 46.079 45.100 0.022 0.000 0.771 376 G HN 0.299 nan 8.290 nan 0.000 0.551 377 Y N 1.111 121.383 120.300 -0.048 0.000 2.128 377 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 377 Y C 2.861 178.743 175.900 -0.031 0.000 1.154 377 Y CA 1.830 59.908 58.100 -0.036 0.000 1.149 377 Y CB -0.327 38.107 38.460 -0.044 0.000 0.976 377 Y HN 0.045 nan 8.280 nan 0.000 0.505 378 V N 0.885 120.898 119.914 0.165 0.000 2.307 378 V HA -0.298 3.821 4.120 -0.000 0.000 0.245 378 V C 2.507 178.587 176.094 -0.023 0.000 1.045 378 V CA 2.271 64.620 62.300 0.081 0.000 1.024 378 V CB -0.788 31.085 31.823 0.084 0.000 0.651 378 V HN 0.377 nan 8.190 nan 0.000 0.449 379 R N 0.042 120.531 120.500 -0.019 0.000 2.083 379 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 379 R C 2.254 178.518 176.300 -0.061 0.000 1.137 379 R CA 1.816 57.898 56.100 -0.030 0.000 0.951 379 R CB -0.352 29.938 30.300 -0.015 0.000 0.851 379 R HN 0.462 nan 8.270 nan 0.000 0.434 380 L N 0.535 121.702 121.223 -0.094 0.000 2.017 380 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 380 L C 2.001 178.780 176.870 -0.152 0.000 1.073 380 L CA 1.256 56.025 54.840 -0.118 0.000 0.745 380 L CB -0.618 41.355 42.059 -0.143 0.000 0.894 380 L HN 0.305 nan 8.230 nan 0.000 0.432 381 N N -0.080 118.477 118.700 -0.238 0.000 2.457 381 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 381 N C 2.004 177.445 175.510 -0.114 0.000 1.050 381 N CA 1.232 54.148 53.050 -0.224 0.000 0.906 381 N CB 0.133 38.390 38.487 -0.383 0.000 0.968 381 N HN 0.406 nan 8.380 nan 0.000 0.445 382 S N 0.798 116.448 115.700 -0.083 0.000 2.388 382 S HA 0.078 4.548 4.470 -0.000 0.000 0.223 382 S C 1.282 175.859 174.600 -0.038 0.000 1.034 382 S CA 0.992 59.166 58.200 -0.044 0.000 0.963 382 S CB -0.365 62.819 63.200 -0.027 0.000 0.827 382 S HN 0.432 nan 8.310 nan 0.000 0.481 383 E N 0.000 120.174 120.200 -0.043 0.000 2.725 383 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 383 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 383 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 383 E HN 0.000 nan 8.360 nan 0.000 0.440