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 3gr0_1_C DATA FIRST_RESID 183 DATA SEQUENCE RFQVLPGRDK MLYVAAQNER DTLWARQVLA RXXXXKNARV INENEENKRI DATA SEQUENCE SIWLDTYYPQ LAYYRIHFDE PRKPVFWLSR QRNTMSKKEL EVLSQKLRAL DATA SEQUENCE MPYADSVNIT LMDDVTAAGQ AEAGLKQQAL PYSRRNHKGG VTFVIQGALD DATA SEQUENCE DVEILRARQF VDSYYRTWGG RYVQFAIELK 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 183 R HA 0.000 nan 4.340 nan 0.000 0.208 183 R C 0.000 176.023 176.300 -0.462 0.000 0.893 183 R CA 0.000 55.912 56.100 -0.313 0.000 0.921 183 R CB 0.000 30.085 30.300 -0.359 0.000 0.687 184 F N 1.972 121.920 119.950 -0.005 0.000 2.495 184 F HA 0.535 5.074 4.527 0.019 0.000 0.327 184 F C -0.271 175.537 175.800 0.014 0.000 1.103 184 F CA -0.555 57.454 58.000 0.015 0.000 0.949 184 F CB 2.105 41.135 39.000 0.050 0.000 1.142 184 F HN -0.017 nan 8.300 nan 0.000 0.457 185 Q N 2.749 122.666 119.800 0.194 0.000 2.330 185 Q HA 0.600 4.952 4.340 0.021 0.000 0.269 185 Q C -1.449 174.617 176.000 0.109 0.000 1.022 185 Q CA -0.975 54.898 55.803 0.117 0.000 0.796 185 Q CB 2.300 31.079 28.738 0.068 0.000 1.271 185 Q HN 0.664 nan 8.270 nan 0.000 0.450 186 V N 3.063 123.033 119.914 0.093 0.000 2.383 186 V HA 0.596 4.729 4.120 0.021 0.000 0.275 186 V C -0.731 175.415 176.094 0.087 0.000 1.036 186 V CA -0.575 61.772 62.300 0.079 0.000 0.889 186 V CB 0.758 32.614 31.823 0.055 0.000 0.985 186 V HN 0.656 nan 8.190 nan 0.000 0.459 187 L N 6.894 128.187 121.223 0.117 0.000 2.341 187 L HA 0.611 4.963 4.340 0.021 0.000 0.278 187 L C -2.396 174.595 176.870 0.201 0.000 1.005 187 L CA -1.960 52.969 54.840 0.148 0.000 0.818 187 L CB 2.528 44.682 42.059 0.158 0.000 1.259 187 L HN 0.430 nan 8.230 nan 0.000 0.418 188 P HA 0.173 nan 4.420 nan 0.000 0.280 188 P C -0.213 177.215 177.300 0.212 0.000 1.244 188 P CA -0.059 63.138 63.100 0.162 0.000 0.784 188 P CB 1.371 33.128 31.700 0.095 0.000 0.913 189 G N 1.999 110.971 108.800 0.287 0.000 2.437 189 G HA2 0.239 4.211 3.960 0.021 0.000 0.319 189 G HA3 0.239 4.211 3.960 0.021 0.000 0.319 189 G C 0.773 175.760 174.900 0.145 0.000 1.158 189 G CA -0.729 44.544 45.100 0.287 0.000 0.899 189 G HN 0.440 nan 8.290 nan 0.000 0.502 190 R N -0.280 120.264 120.500 0.074 0.000 2.193 190 R HA -0.092 4.260 4.340 0.021 0.000 0.229 190 R C 1.113 177.441 176.300 0.047 0.000 1.110 190 R CA 1.704 57.822 56.100 0.030 0.000 0.988 190 R CB 0.130 30.417 30.300 -0.021 0.000 0.871 190 R HN 0.643 nan 8.270 nan 0.000 0.458 191 D N -0.666 119.788 120.400 0.090 0.000 2.336 191 D HA 0.027 4.679 4.640 0.021 0.000 0.228 191 D C -0.136 176.207 176.300 0.071 0.000 1.120 191 D CA -0.123 53.924 54.000 0.079 0.000 0.839 191 D CB 0.292 41.158 40.800 0.109 0.000 0.932 191 D HN -0.036 nan 8.370 nan 0.000 0.509 192 K N -1.497 118.947 120.400 0.073 0.000 3.500 192 K HA -0.187 4.145 4.320 0.021 0.000 0.313 192 K C -0.047 176.575 176.600 0.037 0.000 1.338 192 K CA 0.944 57.259 56.287 0.048 0.000 0.963 192 K CB -2.032 30.483 32.500 0.024 0.000 1.267 192 K HN 0.362 nan 8.250 nan 0.000 0.448 193 M N 0.407 120.045 119.600 0.063 0.000 2.409 193 M HA 0.332 4.825 4.480 0.021 0.000 0.329 193 M C -0.322 175.958 176.300 -0.033 0.000 1.180 193 M CA -1.113 54.162 55.300 -0.042 0.000 1.053 193 M CB 0.826 33.337 32.600 -0.148 0.000 1.586 193 M HN -0.118 nan 8.290 nan 0.000 0.461 194 L N 2.375 123.503 121.223 -0.158 0.000 2.307 194 L HA 0.374 4.726 4.340 0.021 0.000 0.282 194 L C -1.177 175.514 176.870 -0.299 0.000 1.051 194 L CA -0.178 54.607 54.840 -0.093 0.000 0.804 194 L CB 0.584 42.604 42.059 -0.065 0.000 1.197 194 L HN 0.403 nan 8.230 nan 0.000 0.431 195 Y N 2.661 122.955 120.300 -0.010 0.000 2.334 195 Y HA 0.454 5.015 4.550 0.018 0.000 0.336 195 Y C 0.009 175.865 175.900 -0.074 0.000 0.960 195 Y CA -0.791 57.269 58.100 -0.067 0.000 1.164 195 Y CB 1.692 40.081 38.460 -0.117 0.000 1.155 195 Y HN 0.167 nan 8.280 nan 0.000 0.478 196 V N 4.270 124.197 119.914 0.022 0.000 2.334 196 V HA 0.499 4.631 4.120 0.021 0.000 0.267 196 V C 0.235 176.363 176.094 0.058 0.000 1.040 196 V CA -0.852 61.477 62.300 0.048 0.000 0.866 196 V CB 0.491 32.323 31.823 0.014 0.000 1.019 196 V HN 0.873 nan 8.190 nan 0.000 0.468 197 A N 4.915 127.763 122.820 0.047 0.000 2.354 197 A HA 0.794 5.126 4.320 0.021 0.000 0.281 197 A C 0.431 178.055 177.584 0.066 0.000 1.174 197 A CA 0.111 52.134 52.037 -0.023 0.000 0.828 197 A CB 0.403 19.361 19.000 -0.069 0.000 1.099 197 A HN 1.140 nan 8.150 nan 0.000 0.516 198 A N 2.078 124.917 122.820 0.031 0.000 2.354 198 A HA 0.633 4.965 4.320 0.021 0.000 0.321 198 A C 0.572 178.104 177.584 -0.088 0.000 1.125 198 A CA -0.462 51.574 52.037 -0.001 0.000 0.799 198 A CB 0.905 19.991 19.000 0.143 0.000 1.293 198 A HN 0.902 nan 8.150 nan 0.000 0.452 199 Q N 0.217 119.929 119.800 -0.147 0.000 2.247 199 Q HA 0.233 4.586 4.340 0.021 0.000 0.211 199 Q C -0.484 175.467 176.000 -0.080 0.000 0.861 199 Q CA 0.013 55.750 55.803 -0.109 0.000 0.949 199 Q CB 0.373 29.037 28.738 -0.122 0.000 1.115 199 Q HN 0.601 nan 8.270 nan 0.000 0.507 200 N N 0.940 119.596 118.700 -0.073 0.000 2.284 200 N HA 0.028 4.780 4.740 0.021 0.000 0.289 200 N C 0.030 175.540 175.510 -0.000 0.000 1.179 200 N CA -0.270 52.755 53.050 -0.040 0.000 0.774 200 N CB 2.148 40.600 38.487 -0.059 0.000 1.548 200 N HN 0.132 nan 8.380 nan 0.000 0.473 201 E N 1.065 121.272 120.200 0.011 0.000 2.051 201 E HA -0.191 4.172 4.350 0.021 0.000 0.192 201 E C 0.803 177.438 176.600 0.058 0.000 0.991 201 E CA 1.390 57.809 56.400 0.031 0.000 0.799 201 E CB 0.239 29.954 29.700 0.024 0.000 0.748 201 E HN 0.261 nan 8.360 nan 0.000 0.449 202 R N 0.987 121.518 120.500 0.051 0.000 2.092 202 R HA -0.070 4.282 4.340 0.021 0.000 0.231 202 R C 1.756 178.148 176.300 0.154 0.000 1.119 202 R CA 1.562 57.711 56.100 0.081 0.000 0.970 202 R CB -0.677 29.650 30.300 0.044 0.000 0.864 202 R HN 0.295 nan 8.270 nan 0.000 0.440 203 D N -1.143 119.337 120.400 0.133 0.000 2.224 203 D HA -0.054 4.598 4.640 0.021 0.000 0.205 203 D C 1.473 178.034 176.300 0.435 0.000 0.965 203 D CA 1.219 55.389 54.000 0.282 0.000 0.852 203 D CB -0.118 40.686 40.800 0.007 0.000 0.947 203 D HN 0.171 nan 8.370 nan 0.000 0.494 204 T N 1.021 115.720 114.554 0.242 0.000 2.701 204 T HA -0.117 4.245 4.350 0.021 0.000 0.263 204 T C 1.869 176.665 174.700 0.161 0.000 1.040 204 T CA 0.490 62.702 62.100 0.186 0.000 1.147 204 T CB -0.332 68.592 68.868 0.092 0.000 0.865 204 T HN 0.037 nan 8.240 nan 0.000 0.426 205 L N 0.082 121.394 121.223 0.147 0.000 2.012 205 L HA -0.009 4.343 4.340 0.021 0.000 0.210 205 L C 2.124 179.077 176.870 0.138 0.000 1.073 205 L CA 1.695 56.603 54.840 0.113 0.000 0.748 205 L CB -0.886 41.233 42.059 0.101 0.000 0.891 205 L HN 0.472 nan 8.230 nan 0.000 0.431 206 W N 0.316 121.642 121.300 0.043 0.000 2.317 206 W HA -0.289 4.383 4.660 0.021 0.000 0.318 206 W C 2.408 178.915 176.519 -0.020 0.000 1.227 206 W CA 2.895 60.258 57.345 0.030 0.000 1.269 206 W CB -0.535 28.971 29.460 0.077 0.000 1.155 206 W HN 0.258 nan 8.180 nan 0.000 0.484 207 A N 0.514 123.427 122.820 0.155 0.000 1.940 207 A HA -0.205 4.127 4.320 0.021 0.000 0.219 207 A C 2.010 179.446 177.584 -0.247 0.000 1.176 207 A CA 1.929 53.853 52.037 -0.187 0.000 0.631 207 A CB -0.826 18.178 19.000 0.007 0.000 0.814 207 A HN 0.435 nan 8.150 nan 0.000 0.446 208 R N -0.750 119.680 120.500 -0.117 0.000 2.081 208 R HA -0.134 4.218 4.340 0.021 0.000 0.235 208 R C 2.515 178.712 176.300 -0.171 0.000 1.131 208 R CA 1.657 57.686 56.100 -0.117 0.000 0.960 208 R CB -0.280 29.988 30.300 -0.053 0.000 0.856 208 R HN 0.699 nan 8.270 nan 0.000 0.436 209 Q N -0.028 119.649 119.800 -0.204 0.000 2.084 209 Q HA -0.135 4.217 4.340 0.021 0.000 0.202 209 Q C 2.329 178.143 176.000 -0.310 0.000 0.978 209 Q CA 1.886 57.555 55.803 -0.224 0.000 0.844 209 Q CB -0.144 28.472 28.738 -0.203 0.000 0.898 209 Q HN 0.348 nan 8.270 nan 0.000 0.426 210 V N -1.535 118.077 119.914 -0.504 0.000 2.427 210 V HA -0.191 3.941 4.120 0.021 0.000 0.248 210 V C 1.978 177.874 176.094 -0.331 0.000 1.051 210 V CA 1.204 63.197 62.300 -0.511 0.000 1.048 210 V CB -0.560 30.755 31.823 -0.847 0.000 0.666 210 V HN 0.151 nan 8.190 nan 0.000 0.456 211 L N 0.981 122.028 121.223 -0.293 0.000 2.131 211 L HA 0.050 4.402 4.340 0.021 0.000 0.210 211 L C 2.728 179.504 176.870 -0.157 0.000 1.092 211 L CA 2.167 56.886 54.840 -0.203 0.000 0.759 211 L CB -1.313 40.639 42.059 -0.179 0.000 0.903 211 L HN 0.472 nan 8.230 nan 0.000 0.435 212 A N -1.329 121.399 122.820 -0.154 0.000 1.871 212 A HA 0.054 4.386 4.320 0.021 0.000 0.211 212 A C 1.440 178.956 177.584 -0.113 0.000 1.207 212 A CA 0.213 52.180 52.037 -0.116 0.000 0.620 212 A CB -0.102 18.838 19.000 -0.100 0.000 0.860 212 A HN 0.167 nan 8.150 nan 0.000 0.450 219 N N 0.502 119.148 118.700 -0.089 0.000 2.197 219 N HA 0.264 5.017 4.740 0.021 0.000 0.228 219 N C -0.490 174.929 175.510 -0.152 0.000 1.212 219 N CA -0.200 52.791 53.050 -0.098 0.000 0.883 219 N CB 1.591 40.037 38.487 -0.068 0.000 1.107 219 N HN 0.083 nan 8.380 nan 0.000 0.519 220 A N 0.396 123.106 122.820 -0.183 0.000 2.422 220 A HA 0.809 5.141 4.320 0.021 0.000 0.302 220 A C -0.795 176.621 177.584 -0.280 0.000 1.041 220 A CA -0.753 51.137 52.037 -0.244 0.000 0.708 220 A CB 1.596 20.492 19.000 -0.173 0.000 1.257 220 A HN 0.169 nan 8.150 nan 0.000 0.414 221 R N 0.352 120.598 120.500 -0.422 0.000 2.854 221 R HA 0.719 5.071 4.340 0.021 0.000 0.271 221 R C -1.235 174.959 176.300 -0.177 0.000 0.996 221 R CA -0.752 55.171 56.100 -0.295 0.000 0.961 221 R CB 2.405 32.513 30.300 -0.321 0.000 1.182 221 R HN 0.464 nan 8.270 nan 0.000 0.479 222 V N 3.695 123.561 119.914 -0.080 0.000 2.513 222 V HA 0.529 4.661 4.120 0.021 0.000 0.299 222 V C -0.021 176.062 176.094 -0.018 0.000 1.035 222 V CA -0.679 61.605 62.300 -0.027 0.000 0.889 222 V CB 1.376 33.199 31.823 -0.001 0.000 0.988 222 V HN 0.627 nan 8.190 nan 0.000 0.440 223 I N 2.246 122.784 120.570 -0.053 0.000 2.785 223 I HA 0.879 5.061 4.170 0.021 0.000 0.302 223 I C -0.749 175.272 176.117 -0.159 0.000 1.069 223 I CA -0.733 60.484 61.300 -0.138 0.000 1.045 223 I CB 2.522 40.325 38.000 -0.327 0.000 1.236 223 I HN 0.734 nan 8.210 nan 0.000 0.429 224 N N 0.912 119.500 118.700 -0.186 0.000 2.525 224 N HA 0.256 5.008 4.740 0.021 0.000 0.270 224 N C 0.032 175.373 175.510 -0.281 0.000 1.321 224 N CA -0.910 52.022 53.050 -0.198 0.000 0.797 224 N CB 1.482 39.918 38.487 -0.084 0.000 1.529 224 N HN 0.794 nan 8.380 nan 0.000 0.491 225 E N 0.038 120.093 120.200 -0.241 0.000 2.058 225 E HA -0.240 4.122 4.350 0.021 0.000 0.194 225 E C 0.628 177.222 176.600 -0.010 0.000 0.997 225 E CA 1.637 57.941 56.400 -0.160 0.000 0.801 225 E CB -0.102 29.632 29.700 0.055 0.000 0.746 225 E HN 0.555 nan 8.360 nan 0.000 0.450 226 N N 0.801 119.510 118.700 0.015 0.000 2.043 226 N HA -0.186 4.567 4.740 0.021 0.000 0.193 226 N C 1.661 177.213 175.510 0.070 0.000 1.037 226 N CA 1.494 54.585 53.050 0.070 0.000 0.851 226 N CB -0.347 38.183 38.487 0.071 0.000 1.027 226 N HN 0.308 nan 8.380 nan 0.000 0.422 227 E N 0.466 120.683 120.200 0.029 0.000 2.077 227 E HA -0.141 4.221 4.350 0.021 0.000 0.193 227 E C 1.629 178.261 176.600 0.053 0.000 0.989 227 E CA 0.768 57.192 56.400 0.039 0.000 0.800 227 E CB 0.058 29.767 29.700 0.015 0.000 0.746 227 E HN 0.327 nan 8.360 nan 0.000 0.452 228 E N 0.642 120.845 120.200 0.005 0.000 2.072 228 E HA -0.127 4.235 4.350 0.021 0.000 0.191 228 E C 1.810 178.525 176.600 0.193 0.000 0.985 228 E CA 0.484 56.922 56.400 0.063 0.000 0.801 228 E CB -0.277 29.349 29.700 -0.124 0.000 0.750 228 E HN 0.262 nan 8.360 nan 0.000 0.452 229 N N 1.095 119.920 118.700 0.209 0.000 2.104 229 N HA -0.155 4.598 4.740 0.021 0.000 0.190 229 N C 1.707 177.344 175.510 0.211 0.000 1.024 229 N CA 1.074 54.257 53.050 0.221 0.000 0.853 229 N CB -0.060 38.527 38.487 0.167 0.000 1.008 229 N HN 0.222 nan 8.380 nan 0.000 0.424 230 K N 0.807 121.314 120.400 0.178 0.000 2.057 230 K HA -0.090 4.242 4.320 0.021 0.000 0.207 230 K C 2.194 178.904 176.600 0.183 0.000 1.049 230 K CA 0.717 57.109 56.287 0.176 0.000 0.931 230 K CB -0.102 32.482 32.500 0.141 0.000 0.714 230 K HN 0.126 nan 8.250 nan 0.000 0.440 231 R N 0.888 121.487 120.500 0.166 0.000 2.073 231 R HA -0.129 4.224 4.340 0.021 0.000 0.234 231 R C 2.177 178.606 176.300 0.214 0.000 1.134 231 R CA 1.329 57.531 56.100 0.170 0.000 0.952 231 R CB -0.079 30.303 30.300 0.136 0.000 0.850 231 R HN 0.068 nan 8.270 nan 0.000 0.433 232 I N 0.639 121.336 120.570 0.212 0.000 2.226 232 I HA -0.197 3.985 4.170 0.021 0.000 0.245 232 I C 2.262 178.575 176.117 0.326 0.000 1.100 232 I CA 1.265 62.705 61.300 0.233 0.000 1.374 232 I CB -1.368 36.742 38.000 0.183 0.000 1.057 232 I HN 0.125 nan 8.210 nan 0.000 0.413 233 S N 0.919 116.809 115.700 0.316 0.000 2.370 233 S HA -0.130 4.353 4.470 0.021 0.000 0.226 233 S C 2.049 176.836 174.600 0.312 0.000 1.033 233 S CA 1.012 59.429 58.200 0.362 0.000 1.011 233 S CB -0.151 63.257 63.200 0.345 0.000 0.852 233 S HN 0.267 nan 8.310 nan 0.000 0.457 234 I N -0.136 120.596 120.570 0.270 0.000 2.163 234 I HA -0.183 3.999 4.170 0.021 0.000 0.243 234 I C 2.093 178.368 176.117 0.262 0.000 1.085 234 I CA 1.170 62.607 61.300 0.227 0.000 1.347 234 I CB -1.337 36.782 38.000 0.198 0.000 1.044 234 I HN 0.490 nan 8.210 nan 0.000 0.408 235 W N 1.834 123.234 121.300 0.166 0.000 2.355 235 W HA -0.204 4.465 4.660 0.014 0.000 0.309 235 W C 2.508 179.197 176.519 0.283 0.000 1.206 235 W CA 1.538 59.023 57.345 0.234 0.000 1.284 235 W CB -0.483 29.100 29.460 0.204 0.000 1.145 235 W HN -0.009 nan 8.180 nan 0.000 0.502 236 L N 0.438 121.920 121.223 0.431 0.000 2.079 236 L HA -0.273 4.079 4.340 0.021 0.000 0.210 236 L C 2.162 179.115 176.870 0.137 0.000 1.081 236 L CA 1.654 56.654 54.840 0.268 0.000 0.752 236 L CB -1.018 41.223 42.059 0.304 0.000 0.896 236 L HN -0.053 nan 8.230 nan 0.000 0.433 237 D N -0.519 119.960 120.400 0.133 0.000 2.158 237 D HA -0.168 4.485 4.640 0.021 0.000 0.197 237 D C 2.127 178.370 176.300 -0.095 0.000 0.995 237 D CA 1.785 55.818 54.000 0.055 0.000 0.846 237 D CB -0.080 40.759 40.800 0.065 0.000 0.941 237 D HN 0.315 nan 8.370 nan 0.000 0.456 238 T N -1.003 113.397 114.554 -0.256 0.000 2.866 238 T HA -0.034 4.328 4.350 0.021 0.000 0.250 238 T C 1.696 175.989 174.700 -0.678 0.000 1.033 238 T CA 0.622 62.392 62.100 -0.549 0.000 1.145 238 T CB -0.239 68.107 68.868 -0.870 0.000 0.866 238 T HN 0.210 nan 8.240 nan 0.000 0.434 239 Y N -1.021 118.974 120.300 -0.508 0.000 2.503 239 Y HA 0.271 4.833 4.550 0.020 0.000 0.278 239 Y C 0.288 175.845 175.900 -0.571 0.000 1.111 239 Y CA 0.017 57.739 58.100 -0.630 0.000 1.270 239 Y CB 0.412 38.199 38.460 -1.122 0.000 1.063 239 Y HN 0.191 nan 8.280 nan 0.000 0.548 240 Y N 0.372 120.585 120.300 -0.145 0.000 2.470 240 Y HA 0.275 4.837 4.550 0.019 0.000 0.352 240 Y C -1.914 174.003 175.900 0.028 0.000 0.967 240 Y CA -2.401 55.687 58.100 -0.019 0.000 1.121 240 Y CB 0.596 39.079 38.460 0.039 0.000 1.149 240 Y HN -0.049 nan 8.280 nan 0.000 0.641 241 P HA -0.174 nan 4.420 nan 0.000 0.222 241 P C 0.716 178.081 177.300 0.108 0.000 1.147 241 P CA 1.476 64.614 63.100 0.064 0.000 0.790 241 P CB 0.567 32.258 31.700 -0.014 0.000 0.780 242 Q N -1.036 118.836 119.800 0.119 0.000 2.356 242 Q HA 0.117 4.470 4.340 0.021 0.000 0.205 242 Q C 0.858 176.957 176.000 0.164 0.000 0.901 242 Q CA -0.499 55.373 55.803 0.114 0.000 0.938 242 Q CB -0.386 28.399 28.738 0.078 0.000 1.081 242 Q HN 0.239 nan 8.270 nan 0.000 0.517 243 L N 2.155 123.531 121.223 0.255 0.000 2.640 243 L HA -0.035 4.318 4.340 0.021 0.000 0.280 243 L C -0.244 176.813 176.870 0.312 0.000 1.229 243 L CA 0.252 55.285 54.840 0.323 0.000 0.919 243 L CB 0.287 42.590 42.059 0.406 0.000 1.168 243 L HN 0.081 nan 8.230 nan 0.000 0.496 244 A N 6.770 129.713 122.820 0.206 0.000 2.280 244 A HA 0.591 4.923 4.320 0.021 0.000 0.320 244 A C -0.990 176.622 177.584 0.046 0.000 1.366 244 A CA -0.322 51.743 52.037 0.047 0.000 0.938 244 A CB -0.199 18.787 19.000 -0.023 0.000 1.157 244 A HN 0.797 nan 8.150 nan 0.000 0.536 245 Y N 0.050 120.226 120.300 -0.207 0.000 2.705 245 Y HA 0.693 5.254 4.550 0.018 0.000 0.332 245 Y C -0.532 175.117 175.900 -0.417 0.000 1.221 245 Y CA -1.148 56.785 58.100 -0.279 0.000 1.059 245 Y CB 0.621 38.962 38.460 -0.198 0.000 1.298 245 Y HN 0.323 nan 8.280 nan 0.000 0.459 246 Y N 0.668 121.008 120.300 0.067 0.000 2.543 246 Y HA 0.550 5.113 4.550 0.021 0.000 0.249 246 Y C 0.706 176.601 175.900 -0.008 0.000 1.081 246 Y CA 0.423 58.570 58.100 0.078 0.000 1.336 246 Y CB 0.403 39.085 38.460 0.370 0.000 1.208 246 Y HN 0.634 nan 8.280 nan 0.000 0.502 247 R N -0.494 120.056 120.500 0.083 0.000 2.709 247 R HA 0.479 4.832 4.340 0.021 0.000 0.270 247 R C -2.312 173.696 176.300 -0.488 0.000 1.038 247 R CA -0.495 55.468 56.100 -0.227 0.000 0.872 247 R CB 1.089 31.124 30.300 -0.442 0.000 1.259 247 R HN 0.128 nan 8.270 nan 0.000 0.473 248 I N 2.896 123.188 120.570 -0.464 0.000 2.359 248 I HA 0.397 4.580 4.170 0.021 0.000 0.294 248 I C -0.165 175.437 176.117 -0.859 0.000 0.987 248 I CA -0.831 60.153 61.300 -0.526 0.000 1.225 248 I CB 1.445 39.279 38.000 -0.278 0.000 1.366 248 I HN 0.379 nan 8.210 nan 0.000 0.466 249 H N 5.756 124.431 119.070 -0.657 0.000 2.472 249 H HA 0.362 4.931 4.556 0.022 0.000 0.338 249 H C -0.874 174.121 175.328 -0.556 0.000 1.133 249 H CA -0.471 55.260 56.048 -0.529 0.000 1.216 249 H CB 1.858 31.267 29.762 -0.587 0.000 1.497 249 H HN 0.498 nan 8.280 nan 0.000 0.500 250 F N 1.047 120.999 119.950 0.002 0.000 2.879 250 F HA 0.121 4.660 4.527 0.020 0.000 0.354 250 F C 1.054 176.860 175.800 0.011 0.000 1.291 250 F CA -0.512 57.499 58.000 0.018 0.000 1.238 250 F CB 0.398 39.408 39.000 0.017 0.000 1.005 250 F HN 0.387 nan 8.300 nan 0.000 0.508 251 D N 0.791 121.256 120.400 0.107 0.000 2.116 251 D HA -0.158 4.494 4.640 0.021 0.000 0.193 251 D C 0.417 176.757 176.300 0.067 0.000 0.998 251 D CA 1.512 55.548 54.000 0.060 0.000 0.836 251 D CB 0.097 40.903 40.800 0.009 0.000 0.951 251 D HN 0.433 nan 8.370 nan 0.000 0.449 252 E N 0.659 120.903 120.200 0.074 0.000 2.121 252 E HA 0.134 4.496 4.350 0.021 0.000 0.255 252 E C -1.788 174.894 176.600 0.136 0.000 0.906 252 E CA -1.549 54.899 56.400 0.080 0.000 0.745 252 E CB 1.961 31.692 29.700 0.052 0.000 1.155 252 E HN 0.075 nan 8.360 nan 0.000 0.424 253 P HA -0.152 nan 4.420 nan 0.000 0.225 253 P C 1.037 178.528 177.300 0.319 0.000 1.148 253 P CA 0.660 63.942 63.100 0.303 0.000 0.779 253 P CB 0.387 32.188 31.700 0.170 0.000 0.780 254 R N 0.530 121.145 120.500 0.191 0.000 2.148 254 R HA 0.020 4.373 4.340 0.021 0.000 0.227 254 R C 0.901 177.250 176.300 0.082 0.000 1.103 254 R CA 0.900 57.085 56.100 0.141 0.000 0.983 254 R CB -0.346 30.006 30.300 0.087 0.000 0.874 254 R HN 0.346 nan 8.270 nan 0.000 0.451 255 K N 0.735 121.180 120.400 0.075 0.000 2.954 255 K HA 0.271 4.604 4.320 0.021 0.000 0.171 255 K C -2.547 174.047 176.600 -0.009 0.000 1.079 255 K CA -1.501 54.797 56.287 0.018 0.000 0.908 255 K CB 1.884 34.392 32.500 0.013 0.000 1.142 255 K HN -0.055 nan 8.250 nan 0.000 0.613 256 P HA 0.032 nan 4.420 nan 0.000 0.269 256 P C -0.271 176.919 177.300 -0.183 0.000 1.209 256 P CA -0.293 62.654 63.100 -0.255 0.000 0.776 256 P CB 1.016 32.408 31.700 -0.514 0.000 0.876 257 V N 3.934 123.739 119.914 -0.183 0.000 2.417 257 V HA 0.299 4.431 4.120 0.021 0.000 0.291 257 V C -0.253 175.859 176.094 0.030 0.000 1.024 257 V CA -0.511 61.789 62.300 0.000 0.000 0.861 257 V CB 0.924 32.813 31.823 0.109 0.000 0.985 257 V HN 0.411 nan 8.190 nan 0.000 0.436 258 F N 5.299 125.239 119.950 -0.016 0.000 2.391 258 F HA 0.536 5.075 4.527 0.019 0.000 0.359 258 F C -0.631 175.336 175.800 0.279 0.000 1.122 258 F CA -0.776 57.230 58.000 0.010 0.000 1.120 258 F CB 0.716 39.672 39.000 -0.072 0.000 1.142 258 F HN 0.477 nan 8.300 nan 0.000 0.483 259 W N 8.761 129.865 121.300 -0.326 0.000 2.416 259 W HA 0.369 5.041 4.660 0.021 0.000 0.318 259 W C -0.809 175.637 176.519 -0.123 0.000 1.150 259 W CA -1.064 56.205 57.345 -0.126 0.000 1.392 259 W CB 0.503 29.943 29.460 -0.034 0.000 1.311 259 W HN 0.278 nan 8.180 nan 0.000 0.436 260 L N 2.923 124.261 121.223 0.191 0.000 2.344 260 L HA 0.488 4.841 4.340 0.021 0.000 0.272 260 L C 0.595 177.610 176.870 0.240 0.000 1.035 260 L CA -0.352 54.608 54.840 0.199 0.000 0.807 260 L CB 1.675 43.885 42.059 0.251 0.000 1.237 260 L HN 0.224 nan 8.230 nan 0.000 0.442 261 S N 3.329 119.114 115.700 0.142 0.000 2.510 261 S HA 0.167 4.650 4.470 0.021 0.000 0.279 261 S C 1.315 175.962 174.600 0.078 0.000 1.284 261 S CA 0.032 58.300 58.200 0.115 0.000 1.059 261 S CB 0.231 63.363 63.200 -0.112 0.000 0.901 261 S HN 0.798 nan 8.310 nan 0.000 0.491 262 R N 3.340 123.883 120.500 0.072 0.000 2.070 262 R HA -0.143 4.209 4.340 0.021 0.000 0.233 262 R C 2.055 178.364 176.300 0.016 0.000 1.137 262 R CA 2.182 58.301 56.100 0.032 0.000 0.945 262 R CB -0.345 29.962 30.300 0.012 0.000 0.845 262 R HN 0.746 nan 8.270 nan 0.000 0.430 263 Q N -0.276 119.522 119.800 -0.003 0.000 2.079 263 Q HA -0.066 4.286 4.340 0.021 0.000 0.200 263 Q C 1.913 177.907 176.000 -0.009 0.000 0.974 263 Q CA 1.680 57.476 55.803 -0.012 0.000 0.840 263 Q CB 0.142 28.863 28.738 -0.027 0.000 0.898 263 Q HN 0.276 nan 8.270 nan 0.000 0.430 264 R N 0.149 120.635 120.500 -0.024 0.000 2.300 264 R HA 0.112 4.464 4.340 0.021 0.000 0.199 264 R C 0.049 176.362 176.300 0.022 0.000 0.920 264 R CA -0.197 55.896 56.100 -0.012 0.000 1.046 264 R CB -0.055 30.217 30.300 -0.046 0.000 0.984 264 R HN 0.141 nan 8.270 nan 0.000 0.493 265 N N 1.256 119.977 118.700 0.035 0.000 2.357 265 N HA -0.092 4.661 4.740 0.021 0.000 0.257 265 N C 0.578 176.120 175.510 0.054 0.000 1.250 265 N CA 0.775 53.861 53.050 0.060 0.000 0.862 265 N CB 0.854 39.378 38.487 0.063 0.000 1.066 265 N HN 0.089 nan 8.380 nan 0.000 0.468 266 T N -0.072 114.522 114.554 0.067 0.000 3.043 266 T HA 0.289 4.652 4.350 0.021 0.000 0.272 266 T C 0.487 175.225 174.700 0.063 0.000 0.990 266 T CA -0.304 61.831 62.100 0.059 0.000 0.897 266 T CB -0.196 68.708 68.868 0.059 0.000 1.111 266 T HN 0.342 nan 8.240 nan 0.000 0.529 267 M N 3.030 122.674 119.600 0.074 0.000 2.318 267 M HA 0.514 5.006 4.480 0.021 0.000 0.347 267 M C 0.502 176.836 176.300 0.056 0.000 1.175 267 M CA -0.704 54.641 55.300 0.075 0.000 1.075 267 M CB 1.836 34.495 32.600 0.098 0.000 1.614 267 M HN 0.307 nan 8.290 nan 0.000 0.456 268 S N 2.226 117.955 115.700 0.048 0.000 2.634 268 S HA 0.249 4.731 4.470 0.021 0.000 0.261 268 S C 0.854 175.475 174.600 0.034 0.000 1.271 268 S CA -0.687 57.534 58.200 0.036 0.000 0.985 268 S CB 0.670 63.889 63.200 0.030 0.000 0.968 268 S HN 0.804 nan 8.310 nan 0.000 0.568 269 K N 0.726 121.142 120.400 0.025 0.000 2.148 269 K HA -0.086 4.246 4.320 0.021 0.000 0.204 269 K C 1.633 178.244 176.600 0.018 0.000 1.050 269 K CA 0.777 57.076 56.287 0.020 0.000 0.942 269 K CB -0.328 32.181 32.500 0.014 0.000 0.724 269 K HN 0.406 nan 8.250 nan 0.000 0.446 270 K N 1.917 122.329 120.400 0.020 0.000 1.991 270 K HA -0.172 4.160 4.320 0.021 0.000 0.212 270 K C 2.068 178.686 176.600 0.029 0.000 1.049 270 K CA 1.881 58.179 56.287 0.020 0.000 0.932 270 K CB -0.384 32.128 32.500 0.020 0.000 0.717 270 K HN 0.421 nan 8.250 nan 0.000 0.441 271 E N 1.000 121.226 120.200 0.044 0.000 2.118 271 E HA -0.136 4.227 4.350 0.021 0.000 0.195 271 E C 2.265 178.904 176.600 0.065 0.000 0.992 271 E CA 0.787 57.230 56.400 0.072 0.000 0.804 271 E CB -0.217 29.537 29.700 0.090 0.000 0.741 271 E HN 0.220 nan 8.360 nan 0.000 0.458 272 L N 0.843 122.087 121.223 0.036 0.000 2.093 272 L HA -0.161 4.191 4.340 0.021 0.000 0.208 272 L C 2.342 179.196 176.870 -0.027 0.000 1.085 272 L CA 1.098 55.940 54.840 0.003 0.000 0.755 272 L CB -0.273 41.795 42.059 0.016 0.000 0.904 272 L HN 0.124 nan 8.230 nan 0.000 0.435 273 E N -0.405 119.788 120.200 -0.012 0.000 2.077 273 E HA -0.188 4.175 4.350 0.021 0.000 0.193 273 E C 2.270 178.852 176.600 -0.029 0.000 0.989 273 E CA 1.202 57.587 56.400 -0.025 0.000 0.800 273 E CB -0.016 29.676 29.700 -0.013 0.000 0.746 273 E HN 0.244 nan 8.360 nan 0.000 0.452 274 V N 1.520 121.436 119.914 0.002 0.000 2.255 274 V HA -0.272 3.860 4.120 0.021 0.000 0.247 274 V C 2.340 178.442 176.094 0.015 0.000 1.051 274 V CA 1.624 63.939 62.300 0.025 0.000 1.018 274 V CB -0.494 31.373 31.823 0.073 0.000 0.641 274 V HN 0.256 nan 8.190 nan 0.000 0.445 275 L N 0.516 121.737 121.223 -0.002 0.000 1.990 275 L HA -0.205 4.147 4.340 0.021 0.000 0.213 275 L C 2.682 179.403 176.870 -0.247 0.000 1.072 275 L CA 2.637 57.382 54.840 -0.159 0.000 0.755 275 L CB -1.079 40.775 42.059 -0.342 0.000 0.889 275 L HN 0.379 nan 8.230 nan 0.000 0.432 276 S N -1.316 114.257 115.700 -0.212 0.000 2.374 276 S HA -0.302 4.180 4.470 0.021 0.000 0.227 276 S C 2.017 176.497 174.600 -0.200 0.000 1.037 276 S CA 1.905 59.974 58.200 -0.219 0.000 1.024 276 S CB -0.331 62.787 63.200 -0.137 0.000 0.861 276 S HN 0.714 nan 8.310 nan 0.000 0.456 277 Q N -0.197 119.517 119.800 -0.144 0.000 2.172 277 Q HA 0.009 4.361 4.340 0.021 0.000 0.200 277 Q C 2.245 178.145 176.000 -0.167 0.000 0.964 277 Q CA 1.140 56.863 55.803 -0.133 0.000 0.855 277 Q CB -0.011 28.677 28.738 -0.082 0.000 0.918 277 Q HN 0.532 nan 8.270 nan 0.000 0.444 278 K N 0.199 120.500 120.400 -0.164 0.000 2.103 278 K HA -0.051 4.281 4.320 0.021 0.000 0.204 278 K C 1.968 178.285 176.600 -0.471 0.000 1.052 278 K CA 0.697 56.845 56.287 -0.232 0.000 0.945 278 K CB 0.074 32.568 32.500 -0.010 0.000 0.722 278 K HN 0.144 nan 8.250 nan 0.000 0.443 279 L N 0.569 121.525 121.223 -0.444 0.000 2.046 279 L HA -0.184 4.169 4.340 0.021 0.000 0.208 279 L C 2.711 179.342 176.870 -0.397 0.000 1.077 279 L CA 1.281 55.829 54.840 -0.486 0.000 0.747 279 L CB -0.374 41.397 42.059 -0.481 0.000 0.896 279 L HN 0.203 nan 8.230 nan 0.000 0.432 280 R N 0.363 120.670 120.500 -0.322 0.000 2.081 280 R HA -0.167 4.185 4.340 0.021 0.000 0.235 280 R C 2.318 178.442 176.300 -0.293 0.000 1.131 280 R CA 1.367 57.295 56.100 -0.286 0.000 0.960 280 R CB -0.221 29.949 30.300 -0.216 0.000 0.856 280 R HN 0.330 nan 8.270 nan 0.000 0.436 281 A N 1.066 123.720 122.820 -0.276 0.000 1.978 281 A HA -0.130 4.202 4.320 0.021 0.000 0.220 281 A C 2.138 179.545 177.584 -0.295 0.000 1.170 281 A CA 1.173 53.058 52.037 -0.253 0.000 0.636 281 A CB -0.453 18.413 19.000 -0.224 0.000 0.810 281 A HN 0.365 nan 8.150 nan 0.000 0.448 282 L N -1.683 119.302 121.223 -0.396 0.000 2.217 282 L HA 0.042 4.394 4.340 0.021 0.000 0.211 282 L C 0.793 177.490 176.870 -0.288 0.000 1.107 282 L CA 0.559 55.172 54.840 -0.378 0.000 0.783 282 L CB -0.218 41.531 42.059 -0.517 0.000 0.919 282 L HN 0.370 nan 8.230 nan 0.000 0.442 283 M N -0.062 119.302 119.600 -0.393 0.000 2.158 283 M HA 0.224 4.717 4.480 0.021 0.000 0.326 283 M C -1.821 174.013 176.300 -0.777 0.000 1.014 283 M CA -1.569 53.330 55.300 -0.669 0.000 0.961 283 M CB 1.471 33.566 32.600 -0.841 0.000 1.327 283 M HN -0.256 nan 8.290 nan 0.000 0.393 284 P HA -0.167 nan 4.420 nan 0.000 0.221 284 P C 0.590 177.682 177.300 -0.347 0.000 1.145 284 P CA 1.344 64.253 63.100 -0.318 0.000 0.795 284 P CB -0.251 31.406 31.700 -0.073 0.000 0.775 285 Y N -2.158 117.843 120.300 -0.498 0.000 2.546 285 Y HA 0.508 5.069 4.550 0.018 0.000 0.287 285 Y C 0.747 176.550 175.900 -0.162 0.000 1.158 285 Y CA -0.776 57.106 58.100 -0.364 0.000 1.307 285 Y CB -0.896 37.229 38.460 -0.559 0.000 1.036 285 Y HN -0.206 nan 8.280 nan 0.000 0.532 286 A N 1.770 124.301 122.820 -0.481 0.000 2.249 286 A HA 0.303 4.635 4.320 0.021 0.000 0.314 286 A C 0.297 177.775 177.584 -0.177 0.000 1.290 286 A CA -0.286 51.586 52.037 -0.275 0.000 0.893 286 A CB 0.135 18.897 19.000 -0.396 0.000 1.165 286 A HN 0.495 nan 8.150 nan 0.000 0.530 287 D N 1.533 121.883 120.400 -0.083 0.000 2.317 287 D HA 0.024 4.677 4.640 0.021 0.000 0.211 287 D C 0.524 176.779 176.300 -0.075 0.000 0.966 287 D CA 1.182 55.143 54.000 -0.065 0.000 0.876 287 D CB 0.006 40.790 40.800 -0.028 0.000 0.927 287 D HN 0.560 nan 8.370 nan 0.000 0.519 288 S N -1.913 113.737 115.700 -0.084 0.000 2.567 288 S HA 0.548 5.030 4.470 0.021 0.000 0.270 288 S C -1.386 173.153 174.600 -0.101 0.000 1.152 288 S CA -1.056 57.092 58.200 -0.088 0.000 0.835 288 S CB 1.716 64.882 63.200 -0.057 0.000 1.115 288 S HN -0.000 nan 8.310 nan 0.000 0.459 289 V N 2.401 122.248 119.914 -0.112 0.000 2.409 289 V HA 0.484 4.616 4.120 0.021 0.000 0.290 289 V C -0.256 175.793 176.094 -0.075 0.000 1.017 289 V CA -0.710 61.519 62.300 -0.117 0.000 0.841 289 V CB 1.316 33.029 31.823 -0.185 0.000 1.003 289 V HN 0.941 nan 8.190 nan 0.000 0.426 290 N N 4.726 123.408 118.700 -0.029 0.000 2.422 290 N HA 0.403 5.155 4.740 0.021 0.000 0.264 290 N C -0.649 174.908 175.510 0.078 0.000 1.063 290 N CA -0.397 52.660 53.050 0.013 0.000 0.959 290 N CB 1.057 39.558 38.487 0.023 0.000 1.087 290 N HN 0.597 nan 8.380 nan 0.000 0.483 291 I N 2.926 123.542 120.570 0.078 0.000 2.322 291 I HA 0.060 4.242 4.170 0.021 0.000 0.292 291 I C 0.246 176.445 176.117 0.136 0.000 1.060 291 I CA 0.060 61.461 61.300 0.167 0.000 1.309 291 I CB 0.908 38.982 38.000 0.123 0.000 1.415 291 I HN 0.242 nan 8.210 nan 0.000 0.492 292 T N 7.575 122.231 114.554 0.171 0.000 2.797 292 T HA 0.499 4.861 4.350 0.021 0.000 0.279 292 T C -0.068 174.640 174.700 0.013 0.000 0.991 292 T CA -0.504 61.633 62.100 0.060 0.000 0.979 292 T CB 1.158 70.046 68.868 0.034 0.000 0.943 292 T HN 0.283 nan 8.240 nan 0.000 0.444 293 L N 4.580 125.787 121.223 -0.026 0.000 2.281 293 L HA 0.470 4.823 4.340 0.021 0.000 0.285 293 L C 0.075 176.884 176.870 -0.102 0.000 1.074 293 L CA -0.487 54.344 54.840 -0.014 0.000 0.817 293 L CB 0.535 42.598 42.059 0.007 0.000 1.168 293 L HN 0.340 nan 8.230 nan 0.000 0.434 294 M N 2.670 122.233 119.600 -0.062 0.000 2.508 294 M HA 0.310 4.802 4.480 0.021 0.000 0.327 294 M C -0.533 175.783 176.300 0.027 0.000 1.160 294 M CA -0.593 54.626 55.300 -0.136 0.000 0.980 294 M CB 1.881 34.279 32.600 -0.338 0.000 1.693 294 M HN 0.425 nan 8.290 nan 0.000 0.452 295 D N 1.635 122.030 120.400 -0.009 0.000 2.277 295 D HA 0.091 4.743 4.640 0.021 0.000 0.249 295 D C -0.015 176.269 176.300 -0.028 0.000 1.134 295 D CA -0.106 53.892 54.000 -0.003 0.000 0.863 295 D CB 1.365 42.157 40.800 -0.013 0.000 1.143 295 D HN 0.421 nan 8.370 nan 0.000 0.458 296 D N 2.879 123.257 120.400 -0.037 0.000 2.144 296 D HA -0.129 4.523 4.640 0.021 0.000 0.199 296 D C 2.067 178.389 176.300 0.037 0.000 0.984 296 D CA 0.782 54.722 54.000 -0.099 0.000 0.834 296 D CB 0.251 40.913 40.800 -0.229 0.000 0.955 296 D HN 0.248 nan 8.370 nan 0.000 0.465 297 V N 0.833 120.761 119.914 0.025 0.000 2.358 297 V HA -0.210 3.922 4.120 0.021 0.000 0.246 297 V C 2.456 178.558 176.094 0.013 0.000 1.047 297 V CA 1.835 64.160 62.300 0.041 0.000 1.035 297 V CB -0.780 31.062 31.823 0.032 0.000 0.658 297 V HN 0.221 nan 8.190 nan 0.000 0.452 298 T N 0.543 115.087 114.554 -0.017 0.000 2.708 298 T HA -0.183 4.179 4.350 0.021 0.000 0.266 298 T C 2.116 176.723 174.700 -0.154 0.000 1.037 298 T CA 1.673 63.763 62.100 -0.017 0.000 1.146 298 T CB -0.516 68.376 68.868 0.040 0.000 0.865 298 T HN 0.565 nan 8.240 nan 0.000 0.435 299 A N 1.666 124.195 122.820 -0.485 0.000 1.884 299 A HA -0.033 4.299 4.320 0.021 0.000 0.219 299 A C 2.647 180.012 177.584 -0.365 0.000 1.197 299 A CA 2.289 53.657 52.037 -1.115 0.000 0.637 299 A CB -1.257 17.123 19.000 -1.034 0.000 0.827 299 A HN 0.544 nan 8.150 nan 0.000 0.450 300 A N -0.954 121.843 122.820 -0.038 0.000 1.929 300 A HA 0.213 4.545 4.320 0.021 0.000 0.216 300 A C 2.425 180.052 177.584 0.072 0.000 1.176 300 A CA 1.763 53.853 52.037 0.089 0.000 0.628 300 A CB -1.336 17.748 19.000 0.140 0.000 0.816 300 A HN 0.804 nan 8.150 nan 0.000 0.444 301 G N -0.892 107.937 108.800 0.048 0.000 2.422 301 G HA2 -0.230 3.743 3.960 0.021 0.000 0.218 301 G HA3 -0.230 3.743 3.960 0.021 0.000 0.218 301 G C 1.584 176.513 174.900 0.048 0.000 1.146 301 G CA 0.956 46.086 45.100 0.051 0.000 0.769 301 G HN 0.613 nan 8.290 nan 0.000 0.547 302 Q N -0.063 119.792 119.800 0.091 0.000 2.167 302 Q HA 0.030 4.383 4.340 0.021 0.000 0.202 302 Q C 3.009 179.173 176.000 0.274 0.000 0.970 302 Q CA 0.963 56.900 55.803 0.223 0.000 0.855 302 Q CB -0.181 28.779 28.738 0.369 0.000 0.911 302 Q HN 0.498 nan 8.270 nan 0.000 0.438 303 A N 1.295 124.179 122.820 0.106 0.000 1.858 303 A HA -0.234 4.099 4.320 0.021 0.000 0.216 303 A C 1.821 179.073 177.584 -0.553 0.000 1.190 303 A CA 1.457 53.342 52.037 -0.253 0.000 0.617 303 A CB -0.483 18.068 19.000 -0.750 0.000 0.827 303 A HN 0.314 nan 8.150 nan 0.000 0.443 304 E N -0.447 119.397 120.200 -0.592 0.000 2.097 304 E HA -0.189 4.173 4.350 0.021 0.000 0.196 304 E C 2.300 178.756 176.600 -0.239 0.000 1.000 304 E CA 1.102 57.216 56.400 -0.476 0.000 0.804 304 E CB -0.267 29.393 29.700 -0.066 0.000 0.740 304 E HN 0.619 nan 8.360 nan 0.000 0.454 305 A N 0.795 123.544 122.820 -0.117 0.000 1.898 305 A HA -0.058 4.274 4.320 0.021 0.000 0.216 305 A C 2.400 179.888 177.584 -0.160 0.000 1.181 305 A CA 1.554 53.552 52.037 -0.065 0.000 0.620 305 A CB -0.889 18.119 19.000 0.014 0.000 0.819 305 A HN 0.366 nan 8.150 nan 0.000 0.442 306 G N -0.431 108.220 108.800 -0.248 0.000 2.408 306 G HA2 -0.064 3.908 3.960 0.021 0.000 0.217 306 G HA3 -0.064 3.908 3.960 0.021 0.000 0.217 306 G C 1.332 175.607 174.900 -1.043 0.000 1.150 306 G CA 1.020 45.711 45.100 -0.681 0.000 0.776 306 G HN 0.324 nan 8.290 nan 0.000 0.542 307 L N 0.520 121.239 121.223 -0.840 0.000 2.056 307 L HA 0.073 4.425 4.340 0.021 0.000 0.207 307 L C 2.728 179.469 176.870 -0.215 0.000 1.078 307 L CA 1.483 56.008 54.840 -0.525 0.000 0.749 307 L CB -0.785 40.983 42.059 -0.485 0.000 0.901 307 L HN 0.190 nan 8.230 nan 0.000 0.433 308 K N -1.347 118.979 120.400 -0.123 0.000 2.057 308 K HA -0.159 4.173 4.320 0.021 0.000 0.206 308 K C 2.114 178.672 176.600 -0.069 0.000 1.050 308 K CA 0.751 57.025 56.287 -0.021 0.000 0.935 308 K CB -0.087 32.428 32.500 0.024 0.000 0.715 308 K HN 0.246 nan 8.250 nan 0.000 0.439 309 Q N 0.761 120.488 119.800 -0.122 0.000 2.077 309 Q HA -0.192 4.160 4.340 0.021 0.000 0.206 309 Q C 1.739 177.679 176.000 -0.099 0.000 0.989 309 Q CA 1.541 57.283 55.803 -0.102 0.000 0.853 309 Q CB -0.051 28.619 28.738 -0.114 0.000 0.907 309 Q HN 0.398 nan 8.270 nan 0.000 0.418 310 Q N -0.834 118.872 119.800 -0.157 0.000 2.415 310 Q HA 0.200 4.553 4.340 0.021 0.000 0.206 310 Q C 0.373 176.334 176.000 -0.064 0.000 0.946 310 Q CA 0.507 56.244 55.803 -0.110 0.000 0.951 310 Q CB 0.244 28.893 28.738 -0.148 0.000 1.026 310 Q HN 0.373 nan 8.270 nan 0.000 0.510 311 A N 1.001 123.791 122.820 -0.050 0.000 2.640 311 A HA -0.196 4.136 4.320 0.021 0.000 0.300 311 A C -0.123 177.462 177.584 0.001 0.000 1.499 311 A CA 0.505 52.532 52.037 -0.017 0.000 0.759 311 A CB -2.199 16.793 19.000 -0.014 0.000 1.048 311 A HN 0.412 nan 8.150 nan 0.000 0.450 312 L N 0.366 121.597 121.223 0.014 0.000 2.265 312 L HA 0.432 4.785 4.340 0.021 0.000 0.289 312 L C -2.053 174.906 176.870 0.149 0.000 1.033 312 L CA -2.203 52.673 54.840 0.059 0.000 0.814 312 L CB 1.334 43.413 42.059 0.034 0.000 1.203 312 L HN 0.130 nan 8.230 nan 0.000 0.423 313 P HA 0.239 nan 4.420 nan 0.000 0.275 313 P C -1.435 175.959 177.300 0.157 0.000 1.228 313 P CA 0.028 63.154 63.100 0.044 0.000 0.786 313 P CB 0.549 32.248 31.700 -0.002 0.000 0.927 314 Y N -1.952 118.384 120.300 0.061 0.000 2.689 314 Y HA 0.691 5.253 4.550 0.021 0.000 0.333 314 Y C -1.271 174.686 175.900 0.095 0.000 1.208 314 Y CA -1.228 56.935 58.100 0.104 0.000 1.055 314 Y CB 0.679 39.245 38.460 0.177 0.000 1.304 314 Y HN 0.295 nan 8.280 nan 0.000 0.455 315 S N 1.855 117.741 115.700 0.309 0.000 2.596 315 S HA 0.450 4.933 4.470 0.021 0.000 0.318 315 S C -1.122 173.609 174.600 0.218 0.000 1.097 315 S CA -0.826 57.471 58.200 0.163 0.000 1.080 315 S CB 0.704 63.942 63.200 0.064 0.000 0.991 315 S HN 0.853 nan 8.310 nan 0.000 0.471 316 R N 4.279 124.887 120.500 0.180 0.000 2.248 316 R HA 0.338 4.690 4.340 0.021 0.000 0.328 316 R C -0.598 175.584 176.300 -0.196 0.000 1.067 316 R CA -0.207 55.803 56.100 -0.149 0.000 0.924 316 R CB 0.318 30.575 30.300 -0.072 0.000 1.013 316 R HN 0.624 nan 8.270 nan 0.000 0.454 317 R N 4.028 124.355 120.500 -0.289 0.000 2.371 317 R HA 0.282 4.635 4.340 0.021 0.000 0.312 317 R C -0.870 175.305 176.300 -0.209 0.000 0.980 317 R CA -0.951 55.042 56.100 -0.178 0.000 0.867 317 R CB 1.277 31.518 30.300 -0.099 0.000 1.163 317 R HN 0.568 nan 8.270 nan 0.000 0.492 318 N N 3.867 122.455 118.700 -0.186 0.000 2.499 318 N HA 0.155 4.907 4.740 0.021 0.000 0.281 318 N C -0.251 175.191 175.510 -0.114 0.000 1.098 318 N CA -0.065 52.849 53.050 -0.226 0.000 0.979 318 N CB 0.994 39.369 38.487 -0.186 0.000 1.121 318 N HN 0.632 nan 8.380 nan 0.000 0.466 319 H N -1.322 117.663 119.070 -0.142 0.000 2.931 319 H HA 0.368 4.936 4.556 0.020 0.000 0.331 319 H C -0.776 174.512 175.328 -0.067 0.000 1.273 319 H CA -0.916 55.075 56.048 -0.094 0.000 1.171 319 H CB 1.376 31.080 29.762 -0.096 0.000 1.898 319 H HN 0.248 nan 8.280 nan 0.000 0.562 320 K N 0.387 120.859 120.400 0.120 0.000 2.382 320 K HA 0.148 4.480 4.320 0.021 0.000 0.286 320 K C 0.530 177.167 176.600 0.061 0.000 1.062 320 K CA 1.174 57.497 56.287 0.060 0.000 1.000 320 K CB -0.481 32.063 32.500 0.073 0.000 0.954 320 K HN 0.967 nan 8.250 nan 0.000 0.470 321 G N 2.497 111.292 108.800 -0.009 0.000 2.176 321 G HA2 -0.210 3.762 3.960 0.021 0.000 0.252 321 G HA3 -0.210 3.762 3.960 0.021 0.000 0.252 321 G C 0.156 175.033 174.900 -0.039 0.000 1.024 321 G CA -0.005 45.127 45.100 0.053 0.000 0.755 321 G HN 1.050 nan 8.290 nan 0.000 0.507 322 G N -2.666 105.813 108.800 -0.536 0.000 2.441 322 G HA2 0.711 4.683 3.960 0.021 0.000 0.294 322 G HA3 0.711 4.683 3.960 0.021 0.000 0.294 322 G C -1.498 172.658 174.900 -1.238 0.000 1.393 322 G CA 0.225 44.750 45.100 -0.958 0.000 0.796 322 G HN 1.272 nan 8.290 nan 0.000 0.494 323 V N 0.030 119.403 119.914 -0.902 0.000 2.733 323 V HA 0.666 4.799 4.120 0.021 0.000 0.306 323 V C -0.471 175.342 176.094 -0.469 0.000 1.084 323 V CA -0.727 61.158 62.300 -0.691 0.000 0.905 323 V CB 1.983 33.362 31.823 -0.741 0.000 1.010 323 V HN 0.901 nan 8.190 nan 0.000 0.424 324 T N 4.671 118.996 114.554 -0.382 0.000 2.770 324 T HA 0.641 5.003 4.350 0.021 0.000 0.283 324 T C -0.678 173.722 174.700 -0.500 0.000 0.988 324 T CA -0.119 61.795 62.100 -0.310 0.000 0.957 324 T CB 0.612 69.416 68.868 -0.107 0.000 0.930 324 T HN 0.300 nan 8.240 nan 0.000 0.443 325 F N 2.259 122.042 119.950 -0.278 0.000 2.391 325 F HA 0.418 4.957 4.527 0.020 0.000 0.359 325 F C 0.258 176.064 175.800 0.010 0.000 1.122 325 F CA -0.936 56.971 58.000 -0.155 0.000 1.120 325 F CB 0.929 39.745 39.000 -0.307 0.000 1.142 325 F HN 0.206 nan 8.300 nan 0.000 0.483 326 V N 5.942 125.976 119.914 0.201 0.000 2.333 326 V HA 0.256 4.388 4.120 0.021 0.000 0.274 326 V C 0.381 176.618 176.094 0.238 0.000 1.028 326 V CA -0.759 61.646 62.300 0.175 0.000 0.851 326 V CB 0.705 32.584 31.823 0.094 0.000 1.000 326 V HN 0.526 nan 8.190 nan 0.000 0.456 327 I N 5.194 125.902 120.570 0.230 0.000 2.533 327 I HA 0.165 4.347 4.170 0.021 0.000 0.284 327 I C 0.574 176.774 176.117 0.138 0.000 1.109 327 I CA 0.467 61.893 61.300 0.210 0.000 1.412 327 I CB 0.385 38.492 38.000 0.179 0.000 1.396 327 I HN 0.614 nan 8.210 nan 0.000 0.543 328 Q N 4.224 124.096 119.800 0.119 0.000 2.301 328 Q HA 0.686 5.038 4.340 0.021 0.000 0.267 328 Q C 0.179 176.209 176.000 0.049 0.000 1.035 328 Q CA -0.620 55.225 55.803 0.071 0.000 0.856 328 Q CB 2.329 31.098 28.738 0.050 0.000 1.337 328 Q HN 0.908 nan 8.270 nan 0.000 0.450 329 G N 0.481 109.302 108.800 0.035 0.000 2.685 329 G HA2 0.005 3.977 3.960 0.021 0.000 0.387 329 G HA3 0.005 3.977 3.960 0.021 0.000 0.387 329 G C -1.102 173.814 174.900 0.026 0.000 1.324 329 G CA -0.542 44.573 45.100 0.025 0.000 0.878 329 G HN 0.789 nan 8.290 nan 0.000 0.527 330 A N -0.213 122.619 122.820 0.020 0.000 2.260 330 A HA 0.740 5.072 4.320 0.021 0.000 0.308 330 A C 0.365 177.961 177.584 0.019 0.000 1.254 330 A CA -0.287 51.761 52.037 0.019 0.000 0.874 330 A CB 0.383 19.392 19.000 0.014 0.000 1.153 330 A HN 1.059 nan 8.150 nan 0.000 0.527 331 L N 2.294 123.531 121.223 0.022 0.000 2.334 331 L HA 0.304 4.656 4.340 0.021 0.000 0.275 331 L C -0.062 176.818 176.870 0.016 0.000 1.036 331 L CA -1.080 53.773 54.840 0.021 0.000 0.807 331 L CB 1.169 43.245 42.059 0.027 0.000 1.231 331 L HN 0.651 nan 8.230 nan 0.000 0.438 332 D N 1.036 121.444 120.400 0.013 0.000 2.364 332 D HA -0.080 4.572 4.640 0.021 0.000 0.236 332 D C 0.653 176.960 176.300 0.012 0.000 1.221 332 D CA 0.025 54.031 54.000 0.011 0.000 0.891 332 D CB 0.840 41.646 40.800 0.009 0.000 1.190 332 D HN 0.503 nan 8.370 nan 0.000 0.449 333 D N 0.316 120.722 120.400 0.010 0.000 2.149 333 D HA -0.120 4.533 4.640 0.021 0.000 0.198 333 D C 1.957 178.263 176.300 0.010 0.000 0.990 333 D CA 0.930 54.936 54.000 0.010 0.000 0.839 333 D CB 0.233 41.038 40.800 0.008 0.000 0.948 333 D HN 0.083 nan 8.370 nan 0.000 0.460 334 V N 1.092 121.012 119.914 0.009 0.000 2.488 334 V HA -0.144 3.989 4.120 0.021 0.000 0.246 334 V C 2.258 178.358 176.094 0.010 0.000 1.046 334 V CA 1.244 63.549 62.300 0.009 0.000 1.053 334 V CB -0.292 31.535 31.823 0.007 0.000 0.679 334 V HN 0.112 nan 8.190 nan 0.000 0.458 335 E N -0.020 120.186 120.200 0.011 0.000 2.106 335 E HA -0.175 4.188 4.350 0.021 0.000 0.192 335 E C 2.157 178.767 176.600 0.016 0.000 0.984 335 E CA 1.294 57.702 56.400 0.012 0.000 0.806 335 E CB -0.130 29.578 29.700 0.013 0.000 0.750 335 E HN 0.531 nan 8.360 nan 0.000 0.458 336 I N 0.485 121.065 120.570 0.017 0.000 2.315 336 I HA -0.242 3.941 4.170 0.021 0.000 0.248 336 I C 2.241 178.368 176.117 0.017 0.000 1.117 336 I CA 0.526 61.838 61.300 0.020 0.000 1.404 336 I CB 0.059 38.070 38.000 0.020 0.000 1.071 336 I HN 0.102 nan 8.210 nan 0.000 0.419 337 L N 0.220 121.451 121.223 0.014 0.000 2.027 337 L HA -0.144 4.208 4.340 0.021 0.000 0.206 337 L C 2.636 179.516 176.870 0.017 0.000 1.074 337 L CA 1.633 56.481 54.840 0.012 0.000 0.745 337 L CB -0.482 41.583 42.059 0.010 0.000 0.898 337 L HN 0.067 nan 8.230 nan 0.000 0.433 338 R N -0.680 119.832 120.500 0.020 0.000 2.105 338 R HA -0.138 4.214 4.340 0.021 0.000 0.239 338 R C 2.122 178.450 176.300 0.046 0.000 1.135 338 R CA 1.385 57.502 56.100 0.029 0.000 0.967 338 R CB -0.730 29.581 30.300 0.018 0.000 0.861 338 R HN 0.490 nan 8.270 nan 0.000 0.442 339 A N 0.897 123.736 122.820 0.032 0.000 1.930 339 A HA -0.138 4.194 4.320 0.021 0.000 0.217 339 A C 2.204 179.800 177.584 0.020 0.000 1.175 339 A CA 1.022 53.081 52.037 0.037 0.000 0.627 339 A CB -0.321 18.694 19.000 0.026 0.000 0.815 339 A HN 0.227 nan 8.150 nan 0.000 0.443 340 R N -0.626 119.878 120.500 0.006 0.000 2.075 340 R HA -0.133 4.219 4.340 0.021 0.000 0.232 340 R C 2.492 178.779 176.300 -0.021 0.000 1.126 340 R CA 1.545 57.634 56.100 -0.017 0.000 0.963 340 R CB -0.364 29.931 30.300 -0.009 0.000 0.858 340 R HN 0.673 nan 8.270 nan 0.000 0.435 341 Q N -0.239 119.567 119.800 0.011 0.000 2.077 341 Q HA -0.227 4.125 4.340 0.021 0.000 0.206 341 Q C 1.967 177.983 176.000 0.026 0.000 0.989 341 Q CA 1.946 57.762 55.803 0.021 0.000 0.853 341 Q CB -0.267 28.496 28.738 0.042 0.000 0.907 341 Q HN 0.320 nan 8.270 nan 0.000 0.418 342 F N 0.674 120.581 119.950 -0.073 0.000 2.134 342 F HA -0.199 4.341 4.527 0.021 0.000 0.299 342 F C 2.013 177.740 175.800 -0.122 0.000 1.097 342 F CA 1.021 58.970 58.000 -0.085 0.000 1.264 342 F CB -0.084 38.840 39.000 -0.126 0.000 1.001 342 F HN -0.197 nan 8.300 nan 0.000 0.479 343 V N 0.812 120.475 119.914 -0.419 0.000 2.343 343 V HA -0.293 3.839 4.120 0.021 0.000 0.247 343 V C 1.980 177.935 176.094 -0.231 0.000 1.051 343 V CA 2.183 64.129 62.300 -0.590 0.000 1.036 343 V CB -0.784 30.757 31.823 -0.471 0.000 0.654 343 V HN 0.313 nan 8.190 nan 0.000 0.451 344 D N 0.413 120.737 120.400 -0.127 0.000 2.117 344 D HA -0.141 4.511 4.640 0.021 0.000 0.197 344 D C 2.451 178.760 176.300 0.016 0.000 0.987 344 D CA 1.845 55.829 54.000 -0.025 0.000 0.829 344 D CB -0.405 40.377 40.800 -0.031 0.000 0.961 344 D HN 0.584 nan 8.370 nan 0.000 0.460 345 S N -0.477 115.184 115.700 -0.065 0.000 2.368 345 S HA -0.215 4.267 4.470 0.021 0.000 0.224 345 S C 2.205 176.769 174.600 -0.061 0.000 1.029 345 S CA 0.573 58.745 58.200 -0.048 0.000 0.988 345 S CB -0.866 62.313 63.200 -0.036 0.000 0.838 345 S HN 0.338 nan 8.310 nan 0.000 0.462 346 Y N 1.072 121.169 120.300 -0.338 0.000 2.114 346 Y HA -0.234 4.328 4.550 0.020 0.000 0.282 346 Y C 2.325 178.303 175.900 0.130 0.000 1.165 346 Y CA 2.013 60.001 58.100 -0.188 0.000 1.148 346 Y CB -0.790 37.366 38.460 -0.507 0.000 0.972 346 Y HN 0.414 nan 8.280 nan 0.000 0.504 347 Y N 0.764 121.152 120.300 0.146 0.000 2.274 347 Y HA -0.191 4.370 4.550 0.019 0.000 0.290 347 Y C 2.402 178.334 175.900 0.054 0.000 1.145 347 Y CA 1.666 59.869 58.100 0.171 0.000 1.203 347 Y CB -0.257 38.295 38.460 0.154 0.000 0.984 347 Y HN 0.014 nan 8.280 nan 0.000 0.533 348 R N -0.899 119.687 120.500 0.142 0.000 2.096 348 R HA -0.118 4.234 4.340 0.021 0.000 0.235 348 R C 2.053 178.301 176.300 -0.086 0.000 1.127 348 R CA 1.795 57.918 56.100 0.039 0.000 0.968 348 R CB -0.495 29.837 30.300 0.052 0.000 0.861 348 R HN 0.306 nan 8.270 nan 0.000 0.440 349 T N -0.812 113.643 114.554 -0.165 0.000 2.770 349 T HA -0.109 4.254 4.350 0.021 0.000 0.258 349 T C 1.047 175.487 174.700 -0.433 0.000 1.039 349 T CA 1.133 63.020 62.100 -0.356 0.000 1.143 349 T CB -0.100 68.488 68.868 -0.468 0.000 0.866 349 T HN 0.427 nan 8.240 nan 0.000 0.428 350 W N 0.919 122.054 121.300 -0.275 0.000 3.103 350 W HA 0.484 5.156 4.660 0.019 0.000 0.325 350 W C 1.360 177.835 176.519 -0.073 0.000 1.170 350 W CA 0.035 57.300 57.345 -0.134 0.000 1.712 350 W CB 0.094 29.367 29.460 -0.311 0.000 1.068 350 W HN 0.543 nan 8.180 nan 0.000 0.592 351 G N 0.771 109.436 108.800 -0.226 0.000 2.804 351 G HA2 -0.125 3.847 3.960 0.021 0.000 0.230 351 G HA3 -0.125 3.847 3.960 0.021 0.000 0.230 351 G C 0.561 175.380 174.900 -0.135 0.000 1.386 351 G CA -0.274 44.505 45.100 -0.534 0.000 0.875 351 G HN 0.483 nan 8.290 nan 0.000 0.557 352 G N -1.106 107.724 108.800 0.050 0.000 3.690 352 G HA2 0.420 4.392 3.960 0.021 0.000 0.283 352 G HA3 0.420 4.392 3.960 0.021 0.000 0.283 352 G C 1.136 176.171 174.900 0.226 0.000 1.057 352 G CA 0.674 45.992 45.100 0.364 0.000 0.821 352 G HN 0.671 nan 8.290 nan 0.000 0.526 353 R N -1.112 119.467 120.500 0.132 0.000 2.246 353 R HA 0.162 4.514 4.340 0.021 0.000 0.199 353 R C 1.333 177.691 176.300 0.097 0.000 0.984 353 R CA 0.444 56.562 56.100 0.030 0.000 1.015 353 R CB 0.126 30.307 30.300 -0.198 0.000 0.930 353 R HN 0.440 nan 8.270 nan 0.000 0.475 354 Y N -0.067 120.250 120.300 0.028 0.000 2.740 354 Y HA 0.258 4.820 4.550 0.020 0.000 0.257 354 Y C 0.311 176.227 175.900 0.027 0.000 1.064 354 Y CA -0.053 58.048 58.100 0.002 0.000 1.351 354 Y CB 0.556 39.035 38.460 0.032 0.000 1.439 354 Y HN -0.368 nan 8.280 nan 0.000 0.488 355 V N 4.195 124.123 119.914 0.023 0.000 2.407 355 V HA 0.322 4.454 4.120 0.021 0.000 0.278 355 V C -0.663 175.366 176.094 -0.108 0.000 1.037 355 V CA -0.448 61.754 62.300 -0.164 0.000 0.900 355 V CB 1.129 32.893 31.823 -0.098 0.000 0.983 355 V HN 0.292 nan 8.190 nan 0.000 0.459 356 Q N 3.316 122.971 119.800 -0.240 0.000 2.416 356 Q HA 0.680 5.032 4.340 0.021 0.000 0.279 356 Q C -1.692 174.088 176.000 -0.366 0.000 1.101 356 Q CA -0.626 55.098 55.803 -0.131 0.000 0.830 356 Q CB 3.035 31.790 28.738 0.027 0.000 1.402 356 Q HN 0.591 nan 8.270 nan 0.000 0.445 357 F N -0.190 119.822 119.950 0.104 0.000 2.588 357 F HA 0.830 5.369 4.527 0.020 0.000 0.314 357 F C -0.169 175.680 175.800 0.081 0.000 1.069 357 F CA -0.719 57.345 58.000 0.107 0.000 0.931 357 F CB 2.234 41.283 39.000 0.081 0.000 1.260 357 F HN 0.644 nan 8.300 nan 0.000 0.465 358 A N 1.679 124.660 122.820 0.268 0.000 2.610 358 A HA 0.851 5.183 4.320 0.021 0.000 0.291 358 A C -1.807 175.868 177.584 0.151 0.000 1.086 358 A CA -0.645 51.489 52.037 0.162 0.000 0.677 358 A CB 1.369 20.427 19.000 0.097 0.000 1.278 358 A HN 0.658 nan 8.150 nan 0.000 0.414 359 I N 1.552 122.186 120.570 0.106 0.000 2.433 359 I HA 0.290 4.472 4.170 0.021 0.000 0.292 359 I C 0.539 176.696 176.117 0.068 0.000 1.001 359 I CA -0.474 60.881 61.300 0.091 0.000 1.119 359 I CB 1.863 39.907 38.000 0.074 0.000 1.289 359 I HN 0.962 nan 8.210 nan 0.000 0.438 360 E N 7.541 127.780 120.200 0.065 0.000 2.437 360 E HA 0.191 4.553 4.350 0.021 0.000 0.263 360 E C -1.543 175.078 176.600 0.035 0.000 1.030 360 E CA -0.083 56.345 56.400 0.046 0.000 0.934 360 E CB 0.961 30.688 29.700 0.044 0.000 0.943 360 E HN 0.513 nan 8.360 nan 0.000 0.444 361 L N 3.380 124.618 121.223 0.025 0.000 2.325 361 L HA 0.452 4.804 4.340 0.021 0.000 0.281 361 L C 0.283 177.162 176.870 0.014 0.000 1.004 361 L CA -0.729 54.122 54.840 0.019 0.000 0.823 361 L CB 1.511 43.580 42.059 0.016 0.000 1.236 361 L HN 0.595 nan 8.230 nan 0.000 0.415 362 K N 0.000 120.408 120.400 0.013 0.000 2.780 362 K HA 0.000 4.332 4.320 0.021 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.506 32.500 0.010 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543