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 3f9z_1_C DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEFHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LYDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.602 176.600 0.004 0.000 0.988 193 K CA 0.000 56.289 56.287 0.003 0.000 0.838 193 K CB 0.000 32.502 32.500 0.003 0.000 1.064 194 S N 0.508 116.210 115.700 0.004 0.000 2.600 194 S HA 0.108 4.578 4.470 0.002 0.000 0.265 194 S C 1.118 175.722 174.600 0.006 0.000 1.325 194 S CA -0.232 57.971 58.200 0.005 0.000 1.002 194 S CB 1.458 64.661 63.200 0.005 0.000 0.921 194 S HN 0.785 nan 8.310 nan 0.000 0.554 195 K N 0.927 121.332 120.400 0.007 0.000 2.063 195 K HA -0.138 4.183 4.320 0.002 0.000 0.208 195 K C 2.241 178.847 176.600 0.010 0.000 1.048 195 K CA 1.385 57.678 56.287 0.009 0.000 0.928 195 K CB -0.892 31.614 32.500 0.010 0.000 0.713 195 K HN 0.779 nan 8.250 nan 0.000 0.442 196 A N 1.145 123.970 122.820 0.009 0.000 1.902 196 A HA -0.203 4.118 4.320 0.002 0.000 0.217 196 A C 1.851 179.440 177.584 0.008 0.000 1.181 196 A CA 1.788 53.830 52.037 0.009 0.000 0.623 196 A CB -0.472 18.533 19.000 0.007 0.000 0.818 196 A HN 0.474 nan 8.150 nan 0.000 0.443 197 E N -0.206 119.998 120.200 0.006 0.000 2.051 197 E HA -0.139 4.212 4.350 0.002 0.000 0.192 197 E C 1.963 178.566 176.600 0.006 0.000 0.991 197 E CA 1.243 57.646 56.400 0.005 0.000 0.799 197 E CB -0.293 29.409 29.700 0.003 0.000 0.748 197 E HN 0.618 nan 8.360 nan 0.000 0.449 198 L N 0.753 121.980 121.223 0.007 0.000 2.017 198 L HA -0.257 4.084 4.340 0.002 0.000 0.208 198 L C 2.610 179.487 176.870 0.012 0.000 1.073 198 L CA 1.358 56.203 54.840 0.008 0.000 0.745 198 L CB -0.375 41.690 42.059 0.009 0.000 0.894 198 L HN 0.148 nan 8.230 nan 0.000 0.432 199 Q N -0.917 118.892 119.800 0.015 0.000 2.096 199 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 199 Q C 2.514 178.526 176.000 0.021 0.000 0.982 199 Q CA 1.995 57.811 55.803 0.020 0.000 0.850 199 Q CB -0.192 28.558 28.738 0.020 0.000 0.901 199 Q HN 0.372 nan 8.270 nan 0.000 0.422 200 S N 0.155 115.864 115.700 0.014 0.000 2.368 200 S HA -0.192 4.279 4.470 0.002 0.000 0.225 200 S C 1.633 176.238 174.600 0.009 0.000 1.030 200 S CA 1.329 59.537 58.200 0.012 0.000 0.999 200 S CB -0.034 63.170 63.200 0.007 0.000 0.844 200 S HN 0.333 nan 8.310 nan 0.000 0.459 201 E N 0.231 120.433 120.200 0.004 0.000 2.051 201 E HA -0.182 4.169 4.350 0.002 0.000 0.192 201 E C 2.133 178.729 176.600 -0.006 0.000 0.991 201 E CA 1.368 57.766 56.400 -0.003 0.000 0.799 201 E CB -0.185 29.512 29.700 -0.004 0.000 0.748 201 E HN 0.498 nan 8.360 nan 0.000 0.449 202 E N 1.377 121.579 120.200 0.003 0.000 2.051 202 E HA -0.210 4.141 4.350 0.002 0.000 0.192 202 E C 2.043 178.649 176.600 0.010 0.000 0.991 202 E CA 1.236 57.638 56.400 0.004 0.000 0.799 202 E CB -0.053 29.660 29.700 0.020 0.000 0.748 202 E HN -0.002 nan 8.360 nan 0.000 0.449 203 R N 0.645 121.170 120.500 0.041 0.000 2.081 203 R HA -0.135 4.206 4.340 0.002 0.000 0.235 203 R C 2.046 178.374 176.300 0.047 0.000 1.131 203 R CA 1.722 57.877 56.100 0.091 0.000 0.960 203 R CB -0.167 30.180 30.300 0.078 0.000 0.856 203 R HN 0.151 nan 8.270 nan 0.000 0.436 204 K N -0.163 120.240 120.400 0.006 0.000 2.097 204 K HA -0.094 4.227 4.320 0.002 0.000 0.205 204 K C 2.362 178.924 176.600 -0.065 0.000 1.050 204 K CA 1.127 57.402 56.287 -0.020 0.000 0.938 204 K CB -0.044 32.445 32.500 -0.020 0.000 0.718 204 K HN 0.189 nan 8.250 nan 0.000 0.442 205 R N 0.551 121.005 120.500 -0.077 0.000 2.070 205 R HA -0.075 4.266 4.340 0.002 0.000 0.233 205 R C 2.284 178.449 176.300 -0.225 0.000 1.137 205 R CA 1.185 57.209 56.100 -0.128 0.000 0.945 205 R CB -0.279 29.960 30.300 -0.102 0.000 0.845 205 R HN 0.113 nan 8.270 nan 0.000 0.430 206 I N 1.586 122.012 120.570 -0.240 0.000 2.163 206 I HA -0.262 3.909 4.170 0.002 0.000 0.243 206 I C 1.652 177.504 176.117 -0.443 0.000 1.085 206 I CA 1.547 62.587 61.300 -0.433 0.000 1.347 206 I CB -1.289 36.410 38.000 -0.502 0.000 1.044 206 I HN 0.126 nan 8.210 nan 0.000 0.408 207 D N 1.029 121.292 120.400 -0.229 0.000 2.116 207 D HA -0.211 4.430 4.640 0.002 0.000 0.193 207 D C 2.178 178.367 176.300 -0.185 0.000 0.998 207 D CA 1.410 55.333 54.000 -0.130 0.000 0.836 207 D CB -0.185 40.605 40.800 -0.015 0.000 0.951 207 D HN 0.485 nan 8.370 nan 0.000 0.449 208 E N -0.266 119.825 120.200 -0.182 0.000 2.152 208 E HA -0.040 4.311 4.350 0.002 0.000 0.192 208 E C 2.327 178.792 176.600 -0.226 0.000 0.983 208 E CA 0.127 56.428 56.400 -0.164 0.000 0.818 208 E CB 0.011 29.637 29.700 -0.124 0.000 0.758 208 E HN 0.251 nan 8.360 nan 0.000 0.467 209 L N 0.652 121.652 121.223 -0.371 0.000 2.046 209 L HA -0.194 4.147 4.340 0.002 0.000 0.208 209 L C 2.329 178.958 176.870 -0.402 0.000 1.077 209 L CA 1.007 55.528 54.840 -0.532 0.000 0.747 209 L CB -0.252 41.103 42.059 -1.173 0.000 0.896 209 L HN 0.146 nan 8.230 nan 0.000 0.432 210 I N -0.356 119.988 120.570 -0.376 0.000 2.113 210 I HA -0.303 3.868 4.170 0.002 0.000 0.238 210 I C 2.478 178.525 176.117 -0.116 0.000 1.070 210 I CA 1.557 62.744 61.300 -0.188 0.000 1.332 210 I CB -0.336 37.489 38.000 -0.291 0.000 1.044 210 I HN 0.248 nan 8.210 nan 0.000 0.402 211 E N 0.519 120.638 120.200 -0.135 0.000 2.110 211 E HA -0.203 4.148 4.350 0.002 0.000 0.193 211 E C 2.218 178.789 176.600 -0.049 0.000 0.988 211 E CA 1.754 58.112 56.400 -0.071 0.000 0.804 211 E CB -0.196 29.464 29.700 -0.065 0.000 0.745 211 E HN 0.574 nan 8.360 nan 0.000 0.458 212 S N -0.083 115.575 115.700 -0.070 0.000 2.436 212 S HA 0.050 4.521 4.470 0.002 0.000 0.228 212 S C 1.789 176.362 174.600 -0.045 0.000 1.014 212 S CA 0.372 58.540 58.200 -0.055 0.000 0.950 212 S CB -0.162 62.999 63.200 -0.064 0.000 0.784 212 S HN 0.356 nan 8.310 nan 0.000 0.504 213 G N 2.299 111.075 108.800 -0.040 0.000 2.390 213 G HA2 -0.325 3.635 3.960 0.002 0.000 0.299 213 G HA3 -0.325 3.635 3.960 0.002 0.000 0.299 213 G C 0.617 175.509 174.900 -0.014 0.000 1.002 213 G CA 0.786 45.872 45.100 -0.024 0.000 0.979 213 G HN 0.603 nan 8.290 nan 0.000 0.513 214 K N 0.055 120.456 120.400 0.001 0.000 2.148 214 K HA -0.006 4.315 4.320 0.002 0.000 0.204 214 K C 1.163 177.784 176.600 0.035 0.000 1.050 214 K CA 0.804 57.096 56.287 0.008 0.000 0.942 214 K CB -0.089 32.413 32.500 0.003 0.000 0.724 214 K HN 0.671 nan 8.250 nan 0.000 0.446 215 E N 1.273 121.523 120.200 0.082 0.000 2.252 215 E HA -0.204 4.147 4.350 0.002 0.000 0.218 215 E C -0.984 175.680 176.600 0.107 0.000 1.253 215 E CA 0.435 56.897 56.400 0.103 0.000 0.705 215 E CB -1.556 28.173 29.700 0.047 0.000 1.172 215 E HN 0.481 nan 8.360 nan 0.000 0.369 216 E N -0.474 119.805 120.200 0.131 0.000 2.371 216 E HA 0.337 4.688 4.350 0.002 0.000 0.257 216 E C 1.249 177.956 176.600 0.177 0.000 1.134 216 E CA 0.282 56.747 56.400 0.108 0.000 0.919 216 E CB 0.758 30.496 29.700 0.064 0.000 1.025 216 E HN 0.399 nan 8.360 nan 0.000 0.438 217 G N 1.139 110.010 108.800 0.118 0.000 2.143 217 G HA2 -0.292 3.669 3.960 0.002 0.000 0.248 217 G HA3 -0.292 3.669 3.960 0.002 0.000 0.248 217 G C -0.069 174.995 174.900 0.272 0.000 0.991 217 G CA 0.480 45.665 45.100 0.142 0.000 0.689 217 G HN 0.312 nan 8.290 nan 0.000 0.522 218 M N -0.853 118.854 119.600 0.179 0.000 2.550 218 M HA 0.629 5.110 4.480 0.002 0.000 0.292 218 M C -0.267 176.077 176.300 0.073 0.000 1.221 218 M CA -0.873 54.505 55.300 0.131 0.000 0.873 218 M CB 2.683 35.341 32.600 0.097 0.000 1.727 218 M HN 0.305 nan 8.290 nan 0.000 0.459 219 K N 1.017 121.450 120.400 0.056 0.000 2.508 219 K HA 0.718 5.039 4.320 0.002 0.000 0.260 219 K C -1.551 175.065 176.600 0.026 0.000 0.949 219 K CA -0.837 55.471 56.287 0.035 0.000 0.834 219 K CB 1.859 34.378 32.500 0.031 0.000 1.365 219 K HN 0.643 nan 8.250 nan 0.000 0.437 220 I N 1.552 122.133 120.570 0.018 0.000 2.575 220 I HA 0.173 4.344 4.170 0.002 0.000 0.285 220 I C -0.449 175.675 176.117 0.011 0.000 1.085 220 I CA 0.112 61.420 61.300 0.014 0.000 1.403 220 I CB 0.863 38.869 38.000 0.009 0.000 1.409 220 I HN 0.702 nan 8.210 nan 0.000 0.557 221 D N 4.859 125.265 120.400 0.009 0.000 2.661 221 D HA 0.427 5.068 4.640 0.002 0.000 0.228 221 D C -0.938 175.361 176.300 -0.002 0.000 1.183 221 D CA -0.513 53.489 54.000 0.004 0.000 0.844 221 D CB 1.792 42.594 40.800 0.004 0.000 1.555 221 D HN 0.233 nan 8.370 nan 0.000 0.453 222 L N 2.350 123.570 121.223 -0.005 0.000 2.410 222 L HA 0.341 4.682 4.340 0.002 0.000 0.273 222 L C -0.159 176.701 176.870 -0.017 0.000 1.152 222 L CA -0.322 54.511 54.840 -0.011 0.000 0.855 222 L CB 0.410 42.463 42.059 -0.009 0.000 1.129 222 L HN 0.285 nan 8.230 nan 0.000 0.463 223 I N 2.319 122.872 120.570 -0.029 0.000 2.433 223 I HA 0.177 4.348 4.170 0.002 0.000 0.292 223 I C -0.068 176.021 176.117 -0.046 0.000 1.001 223 I CA -0.646 60.631 61.300 -0.038 0.000 1.119 223 I CB 1.592 39.561 38.000 -0.053 0.000 1.289 223 I HN 0.488 nan 8.210 nan 0.000 0.438 224 D N 4.425 124.802 120.400 -0.039 0.000 2.472 224 D HA 0.281 4.922 4.640 0.002 0.000 0.248 224 D C 1.301 177.571 176.300 -0.050 0.000 1.174 224 D CA 1.739 55.718 54.000 -0.036 0.000 0.883 224 D CB 0.589 41.372 40.800 -0.027 0.000 1.149 224 D HN 0.883 nan 8.370 nan 0.000 0.488 225 G N 3.927 112.698 108.800 -0.049 0.000 2.184 225 G HA2 -0.338 3.623 3.960 0.002 0.000 0.264 225 G HA3 -0.338 3.623 3.960 0.002 0.000 0.264 225 G C 0.945 175.775 174.900 -0.117 0.000 0.975 225 G CA 0.681 45.745 45.100 -0.060 0.000 0.642 225 G HN 0.587 nan 8.290 nan 0.000 0.536 226 K N 0.006 120.326 120.400 -0.133 0.000 2.402 226 K HA 0.476 4.797 4.320 0.002 0.000 0.204 226 K C 1.534 178.038 176.600 -0.161 0.000 1.056 226 K CA 0.373 56.533 56.287 -0.211 0.000 1.069 226 K CB 1.311 33.676 32.500 -0.224 0.000 0.888 226 K HN 1.350 nan 8.250 nan 0.000 0.546 227 G N 2.517 111.261 108.800 -0.093 0.000 2.498 227 G HA2 -0.306 3.655 3.960 0.002 0.000 0.251 227 G HA3 -0.306 3.655 3.960 0.002 0.000 0.251 227 G C -0.715 174.163 174.900 -0.036 0.000 1.170 227 G CA -0.497 44.572 45.100 -0.053 0.000 0.944 227 G HN 0.239 nan 8.290 nan 0.000 0.567 228 R N 0.476 120.969 120.500 -0.012 0.000 2.615 228 R HA 0.564 4.905 4.340 0.002 0.000 0.270 228 R C 0.706 177.004 176.300 -0.004 0.000 1.081 228 R CA 0.383 56.483 56.100 0.001 0.000 1.154 228 R CB 0.891 31.206 30.300 0.025 0.000 1.063 228 R HN 1.193 nan 8.270 nan 0.000 0.519 229 G N -0.320 108.481 108.800 0.002 0.000 2.721 229 G HA2 0.511 4.472 3.960 0.002 0.000 0.296 229 G HA3 0.511 4.472 3.960 0.002 0.000 0.296 229 G C -1.656 173.255 174.900 0.019 0.000 1.383 229 G CA -0.539 44.564 45.100 0.006 0.000 0.788 229 G HN 0.345 nan 8.290 nan 0.000 0.500 230 V N 0.468 120.397 119.914 0.024 0.000 2.531 230 V HA 0.503 4.624 4.120 0.002 0.000 0.301 230 V C -0.880 175.225 176.094 0.018 0.000 1.034 230 V CA -0.608 61.707 62.300 0.025 0.000 0.865 230 V CB 1.299 33.142 31.823 0.032 0.000 0.995 230 V HN 0.551 nan 8.190 nan 0.000 0.424 231 I N 3.497 124.083 120.570 0.025 0.000 2.437 231 I HA 0.672 4.843 4.170 0.002 0.000 0.298 231 I C 0.801 176.959 176.117 0.067 0.000 0.984 231 I CA -0.501 60.819 61.300 0.034 0.000 1.214 231 I CB 1.698 39.715 38.000 0.029 0.000 1.365 231 I HN 0.739 nan 8.210 nan 0.000 0.469 232 A N 3.167 126.045 122.820 0.097 0.000 2.477 232 A HA 0.426 4.747 4.320 0.002 0.000 0.246 232 A C 0.934 178.613 177.584 0.158 0.000 1.078 232 A CA 0.418 52.584 52.037 0.215 0.000 0.770 232 A CB -0.191 18.985 19.000 0.294 0.000 1.011 232 A HN 0.896 nan 8.150 nan 0.000 0.494 233 T N -1.389 113.259 114.554 0.156 0.000 3.044 233 T HA 0.326 4.677 4.350 0.002 0.000 0.260 233 T C 0.227 174.942 174.700 0.026 0.000 1.019 233 T CA 0.263 62.407 62.100 0.073 0.000 0.921 233 T CB -0.520 68.380 68.868 0.053 0.000 1.053 233 T HN 0.883 nan 8.240 nan 0.000 0.533 234 K N -0.021 120.383 120.400 0.007 0.000 2.533 234 K HA 0.496 4.817 4.320 0.002 0.000 0.272 234 K C -1.002 175.503 176.600 -0.158 0.000 0.985 234 K CA -1.087 55.125 56.287 -0.126 0.000 0.876 234 K CB 1.403 33.749 32.500 -0.257 0.000 1.452 234 K HN -0.032 nan 8.250 nan 0.000 0.439 235 Q N 0.938 120.641 119.800 -0.161 0.000 2.364 235 Q HA 0.157 4.498 4.340 0.002 0.000 0.267 235 Q C -1.385 174.449 176.000 -0.277 0.000 0.999 235 Q CA 0.153 55.901 55.803 -0.093 0.000 0.886 235 Q CB 0.359 29.063 28.738 -0.057 0.000 1.243 235 Q HN 0.478 nan 8.270 nan 0.000 0.415 236 F N 0.939 120.897 119.950 0.014 0.000 2.507 236 F HA 0.311 4.839 4.527 0.002 0.000 0.325 236 F C 0.201 176.010 175.800 0.016 0.000 1.116 236 F CA -0.671 57.339 58.000 0.017 0.000 0.930 236 F CB 2.097 41.105 39.000 0.013 0.000 1.146 236 F HN 0.352 nan 8.300 nan 0.000 0.447 237 S N 1.973 117.775 115.700 0.171 0.000 2.616 237 S HA 0.389 4.860 4.470 0.002 0.000 0.277 237 S C -0.032 174.636 174.600 0.113 0.000 1.234 237 S CA -0.846 57.419 58.200 0.109 0.000 1.028 237 S CB 1.080 64.318 63.200 0.063 0.000 0.988 237 S HN 0.607 nan 8.310 nan 0.000 0.522 238 R N 0.530 121.077 120.500 0.079 0.000 2.523 238 R HA 0.185 4.526 4.340 0.002 0.000 0.281 238 R C 1.333 177.672 176.300 0.065 0.000 0.969 238 R CA 1.490 57.628 56.100 0.063 0.000 1.093 238 R CB -0.545 29.783 30.300 0.046 0.000 0.917 238 R HN 1.007 nan 8.270 nan 0.000 0.408 239 G N 2.873 111.709 108.800 0.061 0.000 2.225 239 G HA2 -0.252 3.709 3.960 0.002 0.000 0.254 239 G HA3 -0.252 3.709 3.960 0.002 0.000 0.254 239 G C -0.393 174.558 174.900 0.085 0.000 0.988 239 G CA 0.226 45.363 45.100 0.061 0.000 0.625 239 G HN 0.686 nan 8.290 nan 0.000 0.527 240 D N 0.157 120.628 120.400 0.118 0.000 2.414 240 D HA 0.403 5.044 4.640 0.002 0.000 0.242 240 D C 0.592 177.009 176.300 0.195 0.000 1.129 240 D CA -0.383 53.727 54.000 0.182 0.000 0.885 240 D CB 0.406 41.362 40.800 0.261 0.000 1.198 240 D HN 0.201 nan 8.370 nan 0.000 0.437 241 F N 2.243 122.233 119.950 0.067 0.000 2.608 241 F HA -0.019 4.508 4.527 0.001 0.000 0.380 241 F C 0.801 176.659 175.800 0.096 0.000 1.083 241 F CA 0.144 58.164 58.000 0.034 0.000 1.266 241 F CB 0.514 39.514 39.000 -0.000 0.000 1.076 241 F HN 0.089 nan 8.300 nan 0.000 0.574 242 V N 5.651 125.190 119.914 -0.625 0.000 2.735 242 V HA 0.255 4.376 4.120 0.002 0.000 0.234 242 V C -0.030 175.677 176.094 -0.646 0.000 1.121 242 V CA 0.685 62.665 62.300 -0.534 0.000 1.160 242 V CB 0.646 32.098 31.823 -0.618 0.000 0.908 242 V HN 0.636 nan 8.190 nan 0.000 0.495 243 V N -0.496 118.863 119.914 -0.925 0.000 3.167 243 V HA 0.379 4.500 4.120 0.002 0.000 0.293 243 V C -1.400 174.432 176.094 -0.436 0.000 1.379 243 V CA -0.742 61.239 62.300 -0.532 0.000 1.019 243 V CB 2.201 33.908 31.823 -0.194 0.000 1.115 243 V HN 0.533 nan 8.190 nan 0.000 0.442 244 E N 2.675 122.835 120.200 -0.068 0.000 2.354 244 E HA 0.239 4.590 4.350 0.002 0.000 0.269 244 E C -1.209 175.429 176.600 0.063 0.000 1.036 244 E CA -0.465 55.967 56.400 0.053 0.000 0.876 244 E CB 0.913 30.731 29.700 0.197 0.000 1.009 244 E HN 0.528 nan 8.360 nan 0.000 0.416 245 F N 5.970 125.894 119.950 -0.044 0.000 2.423 245 F HA 0.133 4.661 4.527 0.003 0.000 0.356 245 F C -0.471 175.369 175.800 0.066 0.000 1.170 245 F CA -0.310 57.697 58.000 0.011 0.000 1.163 245 F CB 0.141 39.131 39.000 -0.016 0.000 1.318 245 F HN 0.428 nan 8.300 nan 0.000 0.569 246 H N 4.609 123.505 119.070 -0.290 0.000 2.457 246 H HA 0.712 5.269 4.556 0.002 0.000 0.335 246 H C -0.218 174.987 175.328 -0.205 0.000 1.115 246 H CA 0.179 56.151 56.048 -0.127 0.000 1.219 246 H CB 1.484 31.204 29.762 -0.070 0.000 1.471 246 H HN 0.805 nan 8.280 nan 0.000 0.491 247 G N 3.300 111.997 108.800 -0.172 0.000 2.510 247 G HA2 0.041 4.002 3.960 0.002 0.000 0.277 247 G HA3 0.041 4.002 3.960 0.002 0.000 0.277 247 G C -1.442 173.405 174.900 -0.088 0.000 1.223 247 G CA -0.673 44.403 45.100 -0.040 0.000 0.887 247 G HN 0.510 nan 8.290 nan 0.000 0.485 248 D N 1.109 121.511 120.400 0.003 0.000 2.316 248 D HA 0.393 5.034 4.640 0.002 0.000 0.245 248 D C -0.268 176.045 176.300 0.021 0.000 1.171 248 D CA -0.111 53.893 54.000 0.006 0.000 0.856 248 D CB 2.103 42.929 40.800 0.043 0.000 1.090 248 D HN 0.258 nan 8.370 nan 0.000 0.476 249 L N 4.720 125.935 121.223 -0.013 0.000 2.313 249 L HA 0.348 4.689 4.340 0.002 0.000 0.282 249 L C -0.259 176.640 176.870 0.048 0.000 1.092 249 L CA 0.044 54.895 54.840 0.019 0.000 0.831 249 L CB -0.013 42.012 42.059 -0.057 0.000 1.159 249 L HN 0.347 nan 8.230 nan 0.000 0.442 250 I N 0.499 121.119 120.570 0.083 0.000 3.174 250 I HA 0.614 4.785 4.170 0.002 0.000 0.313 250 I C -0.685 175.502 176.117 0.116 0.000 1.155 250 I CA -1.018 60.332 61.300 0.084 0.000 0.977 250 I CB 2.013 40.037 38.000 0.040 0.000 1.248 250 I HN 0.458 nan 8.210 nan 0.000 0.453 251 E N 1.125 121.359 120.200 0.057 0.000 2.318 251 E HA 0.297 4.648 4.350 0.002 0.000 0.265 251 E C 0.756 177.305 176.600 -0.085 0.000 1.069 251 E CA -0.458 55.895 56.400 -0.077 0.000 0.893 251 E CB 2.482 32.134 29.700 -0.080 0.000 1.076 251 E HN 0.664 nan 8.360 nan 0.000 0.414 252 I N 1.676 122.161 120.570 -0.142 0.000 2.145 252 I HA -0.353 3.818 4.170 0.002 0.000 0.244 252 I C 2.255 178.391 176.117 0.031 0.000 1.075 252 I CA 2.251 63.550 61.300 -0.002 0.000 1.332 252 I CB -0.079 37.895 38.000 -0.042 0.000 1.033 252 I HN 0.726 nan 8.210 nan 0.000 0.410 253 T N -2.364 112.178 114.554 -0.020 0.000 2.857 253 T HA -0.157 4.194 4.350 0.002 0.000 0.266 253 T C 1.658 176.358 174.700 0.001 0.000 1.048 253 T CA 1.264 63.359 62.100 -0.009 0.000 1.139 253 T CB -0.508 68.345 68.868 -0.026 0.000 0.874 253 T HN 0.327 nan 8.240 nan 0.000 0.455 254 D N 2.170 122.567 120.400 -0.005 0.000 2.104 254 D HA -0.047 4.594 4.640 0.002 0.000 0.194 254 D C 2.544 178.844 176.300 0.000 0.000 0.994 254 D CA 1.677 55.674 54.000 -0.006 0.000 0.830 254 D CB -0.764 40.034 40.800 -0.003 0.000 0.959 254 D HN 0.576 nan 8.370 nan 0.000 0.452 255 A N 1.189 124.025 122.820 0.027 0.000 1.908 255 A HA -0.247 4.074 4.320 0.002 0.000 0.218 255 A C 2.096 179.751 177.584 0.117 0.000 1.181 255 A CA 1.759 53.830 52.037 0.058 0.000 0.627 255 A CB -0.459 18.572 19.000 0.051 0.000 0.818 255 A HN 0.171 nan 8.150 nan 0.000 0.445 256 K N -0.378 120.097 120.400 0.125 0.000 2.057 256 K HA -0.137 4.183 4.320 0.002 0.000 0.207 256 K C 2.135 178.746 176.600 0.019 0.000 1.049 256 K CA 1.629 57.968 56.287 0.086 0.000 0.931 256 K CB -0.181 32.346 32.500 0.044 0.000 0.714 256 K HN 0.432 nan 8.250 nan 0.000 0.440 257 K N 0.561 120.955 120.400 -0.011 0.000 2.063 257 K HA -0.138 4.183 4.320 0.002 0.000 0.208 257 K C 2.190 178.720 176.600 -0.117 0.000 1.048 257 K CA 1.337 57.595 56.287 -0.048 0.000 0.928 257 K CB -0.049 32.425 32.500 -0.043 0.000 0.713 257 K HN 0.107 nan 8.250 nan 0.000 0.442 258 R N 0.740 121.141 120.500 -0.166 0.000 2.081 258 R HA -0.102 4.239 4.340 0.002 0.000 0.235 258 R C 2.168 178.147 176.300 -0.534 0.000 1.131 258 R CA 1.086 56.930 56.100 -0.426 0.000 0.960 258 R CB -0.127 29.944 30.300 -0.382 0.000 0.856 258 R HN 0.273 nan 8.270 nan 0.000 0.436 259 E N 0.630 120.748 120.200 -0.136 0.000 2.077 259 E HA -0.178 4.173 4.350 0.002 0.000 0.193 259 E C 2.012 178.635 176.600 0.038 0.000 0.989 259 E CA 1.319 57.761 56.400 0.070 0.000 0.800 259 E CB -0.089 29.708 29.700 0.162 0.000 0.746 259 E HN 0.335 nan 8.360 nan 0.000 0.452 260 A N 1.078 123.888 122.820 -0.015 0.000 1.930 260 A HA -0.114 4.207 4.320 0.002 0.000 0.217 260 A C 2.280 179.860 177.584 -0.006 0.000 1.175 260 A CA 0.891 52.929 52.037 0.001 0.000 0.627 260 A CB -0.508 18.486 19.000 -0.010 0.000 0.815 260 A HN 0.123 nan 8.150 nan 0.000 0.443 261 L N -1.951 119.224 121.223 -0.080 0.000 2.072 261 L HA -0.139 4.202 4.340 0.002 0.000 0.205 261 L C 2.501 179.398 176.870 0.045 0.000 1.079 261 L CA 0.983 55.786 54.840 -0.060 0.000 0.752 261 L CB -0.632 41.345 42.059 -0.138 0.000 0.906 261 L HN 0.404 nan 8.230 nan 0.000 0.436 262 Y N 0.199 120.535 120.300 0.061 0.000 2.207 262 Y HA -0.207 4.344 4.550 0.001 0.000 0.287 262 Y C 2.656 178.598 175.900 0.070 0.000 1.156 262 Y CA 0.556 58.699 58.100 0.072 0.000 1.182 262 Y CB -1.269 37.245 38.460 0.091 0.000 0.979 262 Y HN 0.131 nan 8.280 nan 0.000 0.521 263 A N 0.015 122.965 122.820 0.217 0.000 1.978 263 A HA -0.243 4.078 4.320 0.002 0.000 0.220 263 A C 2.096 179.747 177.584 0.111 0.000 1.170 263 A CA 1.583 53.707 52.037 0.145 0.000 0.636 263 A CB -0.689 18.374 19.000 0.105 0.000 0.810 263 A HN 0.554 nan 8.150 nan 0.000 0.448 264 Q N -0.916 118.944 119.800 0.101 0.000 2.437 264 Q HA -0.101 4.240 4.340 0.002 0.000 0.210 264 Q C -0.261 175.789 176.000 0.084 0.000 0.972 264 Q CA 0.823 56.672 55.803 0.078 0.000 0.903 264 Q CB 0.031 28.806 28.738 0.061 0.000 0.967 264 Q HN 0.573 nan 8.270 nan 0.000 0.486 265 D N -0.457 120.009 120.400 0.110 0.000 2.420 265 D HA 0.164 4.805 4.640 0.002 0.000 0.255 265 D C -2.241 174.117 176.300 0.097 0.000 1.185 265 D CA -2.269 51.789 54.000 0.097 0.000 0.904 265 D CB 1.536 42.398 40.800 0.103 0.000 1.102 265 D HN -0.188 nan 8.370 nan 0.000 0.534 266 P HA -0.006 nan 4.420 nan 0.000 0.228 266 P C 0.901 178.251 177.300 0.083 0.000 1.151 266 P CA 0.560 63.710 63.100 0.084 0.000 0.770 266 P CB 0.447 32.187 31.700 0.067 0.000 0.786 267 S N -1.798 113.946 115.700 0.074 0.000 2.527 267 S HA -0.044 4.426 4.470 0.002 0.000 0.222 267 S C 1.643 176.287 174.600 0.074 0.000 0.985 267 S CA 0.913 59.154 58.200 0.069 0.000 0.921 267 S CB -0.907 62.327 63.200 0.055 0.000 0.772 267 S HN 0.264 nan 8.310 nan 0.000 0.529 268 T N 1.547 116.146 114.554 0.074 0.000 2.635 268 T HA 0.129 4.480 4.350 0.002 0.000 0.267 268 T C 1.200 175.961 174.700 0.102 0.000 1.040 268 T CA 1.180 63.310 62.100 0.049 0.000 1.156 268 T CB -0.880 67.998 68.868 0.016 0.000 0.863 268 T HN 0.712 nan 8.240 nan 0.000 0.430 269 G N -0.691 108.173 108.800 0.106 0.000 2.690 269 G HA2 -0.115 3.846 3.960 0.002 0.000 0.686 269 G HA3 -0.115 3.846 3.960 0.002 0.000 0.686 269 G C -0.529 174.368 174.900 -0.004 0.000 1.277 269 G CA -0.756 44.402 45.100 0.098 0.000 0.799 269 G HN 0.647 nan 8.290 nan 0.000 0.613 270 C N 1.196 120.315 119.300 -0.301 0.000 2.293 270 C HA 0.681 5.142 4.460 0.002 0.000 0.323 270 C C 0.077 174.770 174.990 -0.494 0.000 1.240 270 C CA -0.398 58.476 59.018 -0.240 0.000 1.497 270 C CB -0.542 27.110 27.740 -0.147 0.000 2.171 270 C HN 0.628 nan 8.230 nan 0.000 0.465 271 Y N 1.193 121.512 120.300 0.031 0.000 2.742 271 Y HA 0.389 4.940 4.550 0.002 0.000 0.248 271 Y C 0.406 176.444 175.900 0.229 0.000 1.132 271 Y CA -0.300 57.873 58.100 0.121 0.000 1.142 271 Y CB -0.066 38.429 38.460 0.059 0.000 1.222 271 Y HN 0.525 nan 8.280 nan 0.000 0.575 272 M N 0.584 120.314 119.600 0.217 0.000 2.364 272 M HA 0.372 4.853 4.480 0.002 0.000 0.334 272 M C -1.649 174.683 176.300 0.052 0.000 1.107 272 M CA -0.808 54.591 55.300 0.165 0.000 0.988 272 M CB 1.893 34.557 32.600 0.107 0.000 1.673 272 M HN 0.030 nan 8.290 nan 0.000 0.441 273 Y N 3.067 123.300 120.300 -0.111 0.000 2.363 273 Y HA 0.443 4.994 4.550 0.001 0.000 0.325 273 Y C -1.537 174.360 175.900 -0.005 0.000 0.984 273 Y CA -1.481 56.513 58.100 -0.177 0.000 1.248 273 Y CB 0.681 38.761 38.460 -0.633 0.000 1.116 273 Y HN 0.490 nan 8.280 nan 0.000 0.470 274 Y N 6.218 126.752 120.300 0.390 0.000 2.299 274 Y HA 0.490 5.041 4.550 0.002 0.000 0.326 274 Y C -0.161 175.955 175.900 0.359 0.000 1.164 274 Y CA -0.184 58.071 58.100 0.259 0.000 1.234 274 Y CB 0.853 39.389 38.460 0.126 0.000 1.219 274 Y HN 0.467 nan 8.280 nan 0.000 0.497 275 F N -0.947 119.148 119.950 0.243 0.000 2.741 275 F HA 0.568 5.095 4.527 0.001 0.000 0.313 275 F C -1.762 174.157 175.800 0.198 0.000 1.153 275 F CA -1.466 56.627 58.000 0.155 0.000 0.931 275 F CB 1.200 40.205 39.000 0.009 0.000 1.335 275 F HN 0.180 nan 8.300 nan 0.000 0.460 276 Q N 1.500 121.504 119.800 0.340 0.000 2.245 276 Q HA 0.416 4.757 4.340 0.002 0.000 0.256 276 Q C -1.863 174.433 176.000 0.494 0.000 0.942 276 Q CA -0.555 55.406 55.803 0.262 0.000 0.896 276 Q CB 2.460 31.302 28.738 0.174 0.000 1.272 276 Q HN 0.854 nan 8.270 nan 0.000 0.442 277 Y N 1.566 122.034 120.300 0.279 0.000 2.358 277 Y HA 0.194 4.746 4.550 0.002 0.000 0.324 277 Y C -0.224 175.815 175.900 0.231 0.000 1.123 277 Y CA -0.784 57.485 58.100 0.281 0.000 1.067 277 Y CB 0.764 39.400 38.460 0.294 0.000 1.230 277 Y HN 0.673 nan 8.280 nan 0.000 0.429 278 L N 5.699 126.739 121.223 -0.305 0.000 3.660 278 L HA -0.380 3.961 4.340 0.002 0.000 0.440 278 L C 0.560 177.367 176.870 -0.105 0.000 1.262 278 L CA 1.250 55.892 54.840 -0.329 0.000 0.837 278 L CB -2.059 39.638 42.059 -0.604 0.000 1.689 278 L HN 0.903 nan 8.230 nan 0.000 0.890 279 S N -2.866 112.813 115.700 -0.035 0.000 3.228 279 S HA -0.157 4.314 4.470 0.002 0.000 0.282 279 S C 0.367 174.947 174.600 -0.033 0.000 1.286 279 S CA 1.631 59.817 58.200 -0.023 0.000 1.066 279 S CB -0.658 62.521 63.200 -0.035 0.000 1.277 279 S HN 0.586 nan 8.310 nan 0.000 0.661 280 K N 1.041 121.429 120.400 -0.021 0.000 2.385 280 K HA 0.560 4.880 4.320 0.002 0.000 0.248 280 K C -0.291 176.165 176.600 -0.241 0.000 0.955 280 K CA -0.526 55.665 56.287 -0.160 0.000 0.816 280 K CB 1.613 33.962 32.500 -0.250 0.000 1.250 280 K HN 0.093 nan 8.250 nan 0.000 0.434 281 T N 2.285 116.615 114.554 -0.373 0.000 2.771 281 T HA 0.429 4.780 4.350 0.002 0.000 0.291 281 T C -0.466 173.819 174.700 -0.693 0.000 0.954 281 T CA -0.154 61.733 62.100 -0.356 0.000 1.045 281 T CB 0.012 68.791 68.868 -0.149 0.000 0.917 281 T HN 0.245 nan 8.240 nan 0.000 0.484 282 Y N 0.347 120.353 120.300 -0.490 0.000 2.675 282 Y HA 0.699 5.249 4.550 0.001 0.000 0.328 282 Y C 0.324 175.889 175.900 -0.558 0.000 1.092 282 Y CA -1.144 56.594 58.100 -0.603 0.000 1.190 282 Y CB 1.457 39.378 38.460 -0.898 0.000 1.350 282 Y HN 0.688 nan 8.280 nan 0.000 0.525 283 C N 0.944 120.152 119.300 -0.154 0.000 2.701 283 C HA 0.691 5.152 4.460 0.002 0.000 0.336 283 C C -1.332 173.719 174.990 0.101 0.000 1.123 283 C CA -0.659 58.266 59.018 -0.154 0.000 1.326 283 C CB 0.117 27.553 27.740 -0.506 0.000 1.833 283 C HN 0.569 nan 8.230 nan 0.000 0.473 284 V N 5.407 125.479 119.914 0.263 0.000 2.372 284 V HA 0.254 4.375 4.120 0.002 0.000 0.261 284 V C 0.117 176.387 176.094 0.293 0.000 1.055 284 V CA 0.246 62.721 62.300 0.292 0.000 0.930 284 V CB 0.944 33.020 31.823 0.421 0.000 1.031 284 V HN 0.849 nan 8.190 nan 0.000 0.479 285 D N 4.891 125.398 120.400 0.179 0.000 2.411 285 D HA 0.427 5.068 4.640 0.002 0.000 0.225 285 D C 0.563 176.965 176.300 0.170 0.000 1.156 285 D CA -0.327 53.787 54.000 0.190 0.000 0.874 285 D CB 1.575 42.472 40.800 0.163 0.000 1.034 285 D HN 0.589 nan 8.370 nan 0.000 0.502 286 A N 3.219 126.163 122.820 0.206 0.000 2.577 286 A HA 0.155 4.476 4.320 0.002 0.000 0.280 286 A C 1.658 179.216 177.584 -0.044 0.000 1.331 286 A CA -0.283 51.779 52.037 0.042 0.000 0.935 286 A CB -0.127 18.792 19.000 -0.136 0.000 1.082 286 A HN 0.529 nan 8.150 nan 0.000 0.525 287 T N -0.155 114.394 114.554 -0.008 0.000 2.821 287 T HA -0.079 4.272 4.350 0.002 0.000 0.267 287 T C 1.239 175.766 174.700 -0.287 0.000 1.046 287 T CA 0.842 62.836 62.100 -0.175 0.000 1.139 287 T CB -0.205 68.500 68.868 -0.271 0.000 0.871 287 T HN 0.606 nan 8.240 nan 0.000 0.454 288 R N 2.341 122.753 120.500 -0.147 0.000 2.522 288 R HA 0.006 4.347 4.340 0.002 0.000 0.284 288 R C -0.329 175.860 176.300 -0.186 0.000 1.032 288 R CA 0.091 56.115 56.100 -0.127 0.000 1.049 288 R CB 0.356 30.629 30.300 -0.045 0.000 0.956 288 R HN 0.202 nan 8.270 nan 0.000 0.422 289 E N 3.115 123.209 120.200 -0.177 0.000 2.223 289 E HA 0.059 4.410 4.350 0.002 0.000 0.282 289 E C -0.154 176.376 176.600 -0.117 0.000 1.046 289 E CA 0.161 56.453 56.400 -0.180 0.000 0.857 289 E CB 1.460 31.068 29.700 -0.153 0.000 1.055 289 E HN 0.710 nan 8.360 nan 0.000 0.409 290 T N -0.481 114.002 114.554 -0.118 0.000 2.858 290 T HA 0.248 4.599 4.350 0.002 0.000 0.285 290 T C 0.708 175.357 174.700 -0.086 0.000 1.052 290 T CA -0.912 61.135 62.100 -0.088 0.000 1.009 290 T CB 0.738 69.556 68.868 -0.082 0.000 1.241 290 T HN 0.281 nan 8.240 nan 0.000 0.542 291 N N -0.429 118.224 118.700 -0.079 0.000 2.383 291 N HA 0.055 4.796 4.740 0.002 0.000 0.192 291 N C 0.013 175.474 175.510 -0.080 0.000 1.141 291 N CA -0.352 52.656 53.050 -0.070 0.000 0.851 291 N CB -0.193 38.260 38.487 -0.058 0.000 0.976 291 N HN 0.289 nan 8.380 nan 0.000 0.465 292 R N 0.587 121.024 120.500 -0.106 0.000 2.357 292 R HA 0.251 4.592 4.340 0.002 0.000 0.296 292 R C 1.016 177.263 176.300 -0.088 0.000 1.052 292 R CA -0.363 55.666 56.100 -0.118 0.000 0.988 292 R CB 1.008 31.208 30.300 -0.166 0.000 1.025 292 R HN 0.212 nan 8.270 nan 0.000 0.469 293 L N 1.285 122.472 121.223 -0.060 0.000 2.416 293 L HA 0.089 4.430 4.340 0.002 0.000 0.216 293 L C 2.188 179.051 176.870 -0.010 0.000 1.098 293 L CA 0.868 55.692 54.840 -0.026 0.000 0.840 293 L CB -0.221 41.835 42.059 -0.006 0.000 0.981 293 L HN 0.822 nan 8.230 nan 0.000 0.462 294 G N 1.650 110.424 108.800 -0.043 0.000 2.469 294 G HA2 -0.294 3.667 3.960 0.002 0.000 0.219 294 G HA3 -0.294 3.667 3.960 0.002 0.000 0.219 294 G C 1.633 176.568 174.900 0.058 0.000 1.150 294 G CA 0.926 46.029 45.100 0.005 0.000 0.763 294 G HN 0.492 nan 8.290 nan 0.000 0.561 295 R N 0.204 120.596 120.500 -0.179 0.000 2.241 295 R HA 0.124 4.465 4.340 0.002 0.000 0.224 295 R C 1.814 178.263 176.300 0.249 0.000 1.101 295 R CA 0.946 57.004 56.100 -0.070 0.000 0.995 295 R CB -0.469 29.709 30.300 -0.202 0.000 0.870 295 R HN 0.398 nan 8.270 nan 0.000 0.463 296 L N 1.064 122.391 121.223 0.173 0.000 2.592 296 L HA 0.287 4.628 4.340 0.002 0.000 0.227 296 L C 0.671 177.653 176.870 0.186 0.000 1.127 296 L CA -0.255 54.694 54.840 0.182 0.000 0.884 296 L CB 0.057 42.175 42.059 0.098 0.000 1.065 296 L HN 0.101 nan 8.230 nan 0.000 0.457 297 I N 0.803 121.535 120.570 0.270 0.000 2.496 297 I HA 0.019 4.190 4.170 0.002 0.000 0.285 297 I C 0.424 176.706 176.117 0.275 0.000 1.080 297 I CA -0.054 61.416 61.300 0.284 0.000 1.404 297 I CB 0.476 38.720 38.000 0.407 0.000 1.403 297 I HN 0.183 nan 8.210 nan 0.000 0.539 298 N N 3.621 122.362 118.700 0.070 0.000 2.366 298 N HA 0.169 4.910 4.740 0.002 0.000 0.277 298 N C -0.553 174.721 175.510 -0.393 0.000 1.275 298 N CA -0.427 52.548 53.050 -0.125 0.000 0.964 298 N CB 0.448 38.809 38.487 -0.209 0.000 1.167 298 N HN 0.546 nan 8.380 nan 0.000 0.568 299 H N -1.161 117.394 119.070 -0.858 0.000 2.463 299 H HA 0.526 5.083 4.556 0.001 0.000 0.332 299 H C -0.969 174.106 175.328 -0.421 0.000 1.127 299 H CA -0.255 55.181 56.048 -1.020 0.000 1.238 299 H CB 0.841 29.762 29.762 -1.402 0.000 1.478 299 H HN 0.333 nan 8.280 nan 0.000 0.499 300 S N 2.797 117.858 115.700 -1.066 0.000 2.537 300 S HA 0.225 4.696 4.470 0.002 0.000 0.271 300 S C -0.051 174.149 174.600 -0.665 0.000 1.148 300 S CA -0.904 56.832 58.200 -0.773 0.000 0.868 300 S CB 1.237 64.246 63.200 -0.318 0.000 1.115 300 S HN 0.848 nan 8.310 nan 0.000 0.461 301 K N 0.978 121.162 120.400 -0.359 0.000 2.418 301 K HA 0.092 4.413 4.320 0.002 0.000 0.195 301 K C 0.635 177.198 176.600 -0.063 0.000 1.035 301 K CA 0.912 57.123 56.287 -0.127 0.000 1.003 301 K CB -0.279 32.211 32.500 -0.016 0.000 0.793 301 K HN 0.668 nan 8.250 nan 0.000 0.494 302 C N -0.769 118.489 119.300 -0.070 0.000 2.641 302 C HA 0.518 4.979 4.460 0.002 0.000 0.294 302 C C 0.978 175.941 174.990 -0.046 0.000 1.496 302 C CA -1.568 57.430 59.018 -0.034 0.000 1.672 302 C CB -0.869 26.864 27.740 -0.012 0.000 2.763 302 C HN 0.238 nan 8.230 nan 0.000 0.545 303 G N 2.089 110.854 108.800 -0.059 0.000 2.489 303 G HA2 0.394 4.355 3.960 0.002 0.000 0.271 303 G HA3 0.394 4.355 3.960 0.002 0.000 0.271 303 G C 0.545 175.442 174.900 -0.005 0.000 1.427 303 G CA 0.197 45.271 45.100 -0.043 0.000 1.057 303 G HN 0.651 nan 8.290 nan 0.000 0.532 304 N N -2.757 115.948 118.700 0.008 0.000 2.118 304 N HA 0.155 4.896 4.740 0.002 0.000 0.226 304 N C -0.421 175.089 175.510 -0.000 0.000 1.305 304 N CA -0.329 52.724 53.050 0.004 0.000 0.890 304 N CB 0.167 38.651 38.487 -0.006 0.000 1.118 304 N HN 0.316 nan 8.380 nan 0.000 0.511 305 C N 0.412 119.731 119.300 0.032 0.000 2.634 305 C HA 0.692 5.153 4.460 0.002 0.000 0.313 305 C C -0.746 174.280 174.990 0.061 0.000 1.198 305 C CA -0.640 58.386 59.018 0.015 0.000 1.605 305 C CB 1.432 29.178 27.740 0.009 0.000 2.196 305 C HN 0.427 nan 8.230 nan 0.000 0.486 306 Q N 1.138 120.942 119.800 0.007 0.000 2.321 306 Q HA 0.511 4.852 4.340 0.002 0.000 0.270 306 Q C -0.669 175.305 176.000 -0.042 0.000 1.032 306 Q CA 0.145 55.962 55.803 0.023 0.000 0.784 306 Q CB 1.393 30.147 28.738 0.026 0.000 1.264 306 Q HN 0.779 nan 8.270 nan 0.000 0.448 307 T N 4.667 119.194 114.554 -0.044 0.000 2.869 307 T HA 0.484 4.835 4.350 0.002 0.000 0.295 307 T C -0.577 174.061 174.700 -0.103 0.000 0.987 307 T CA -0.449 61.569 62.100 -0.138 0.000 1.109 307 T CB 0.434 69.204 68.868 -0.163 0.000 0.932 307 T HN 0.355 nan 8.240 nan 0.000 0.518 308 K N 2.047 122.368 120.400 -0.132 0.000 2.426 308 K HA 0.434 4.755 4.320 0.002 0.000 0.251 308 K C -0.985 175.540 176.600 -0.125 0.000 0.941 308 K CA -1.035 55.205 56.287 -0.079 0.000 0.808 308 K CB 2.789 35.278 32.500 -0.018 0.000 1.265 308 K HN 0.352 nan 8.250 nan 0.000 0.432 309 L N 2.033 123.199 121.223 -0.096 0.000 2.331 309 L HA 0.240 4.581 4.340 0.002 0.000 0.278 309 L C -0.674 176.200 176.870 0.007 0.000 1.106 309 L CA 0.227 54.994 54.840 -0.122 0.000 0.824 309 L CB 0.220 42.242 42.059 -0.062 0.000 1.142 309 L HN 0.631 nan 8.230 nan 0.000 0.443 310 H N 3.506 122.521 119.070 -0.093 0.000 2.823 310 H HA 0.433 4.990 4.556 0.002 0.000 0.332 310 H C -1.437 173.881 175.328 -0.017 0.000 0.980 310 H CA -0.826 55.207 56.048 -0.025 0.000 1.286 310 H CB 0.821 30.582 29.762 -0.002 0.000 1.541 310 H HN 0.757 nan 8.280 nan 0.000 0.521 311 D N 5.163 125.361 120.400 -0.337 0.000 2.217 311 D HA 0.263 4.904 4.640 0.002 0.000 0.248 311 D C -0.296 175.879 176.300 -0.210 0.000 1.008 311 D CA -0.607 53.270 54.000 -0.206 0.000 0.914 311 D CB 1.954 42.660 40.800 -0.157 0.000 1.182 311 D HN 0.500 nan 8.370 nan 0.000 0.451 312 I N 0.838 121.408 120.570 -0.000 0.000 2.439 312 I HA 0.079 4.250 4.170 0.002 0.000 0.283 312 I C -0.549 175.591 176.117 0.038 0.000 1.023 312 I CA -0.729 60.590 61.300 0.031 0.000 1.100 312 I CB 1.255 39.318 38.000 0.106 0.000 1.238 312 I HN 0.271 nan 8.210 nan 0.000 0.445 313 D N 5.286 125.699 120.400 0.021 0.000 2.737 313 D HA -0.198 4.443 4.640 0.002 0.000 0.233 313 D C 1.137 177.464 176.300 0.044 0.000 1.155 313 D CA 1.981 55.999 54.000 0.031 0.000 0.667 313 D CB -0.721 40.097 40.800 0.030 0.000 1.060 313 D HN 1.141 nan 8.370 nan 0.000 0.427 314 G N -2.498 106.342 108.800 0.067 0.000 2.157 314 G HA2 -0.244 3.717 3.960 0.002 0.000 0.248 314 G HA3 -0.244 3.717 3.960 0.002 0.000 0.248 314 G C 0.238 175.186 174.900 0.080 0.000 0.979 314 G CA 0.111 45.289 45.100 0.130 0.000 0.650 314 G HN 0.681 nan 8.290 nan 0.000 0.529 315 V N 2.666 122.551 119.914 -0.049 0.000 2.378 315 V HA 0.556 4.677 4.120 0.002 0.000 0.288 315 V C -1.764 174.078 176.094 -0.419 0.000 1.016 315 V CA -1.666 60.507 62.300 -0.212 0.000 0.840 315 V CB 2.074 33.816 31.823 -0.136 0.000 0.994 315 V HN 0.200 nan 8.190 nan 0.000 0.431 316 P HA 0.368 nan 4.420 nan 0.000 0.284 316 P C -0.990 175.919 177.300 -0.652 0.000 1.253 316 P CA -0.100 62.528 63.100 -0.787 0.000 0.800 316 P CB 0.885 31.992 31.700 -0.989 0.000 0.961 317 H N 1.652 120.523 119.070 -0.332 0.000 2.768 317 H HA 0.400 4.957 4.556 0.001 0.000 0.371 317 H C -0.354 174.765 175.328 -0.348 0.000 1.151 317 H CA -0.804 55.091 56.048 -0.255 0.000 1.165 317 H CB 1.975 31.689 29.762 -0.080 0.000 1.722 317 H HN 0.287 nan 8.280 nan 0.000 0.543 318 L N 4.489 125.548 121.223 -0.273 0.000 2.282 318 L HA 0.447 4.788 4.340 0.002 0.000 0.288 318 L C 0.275 177.057 176.870 -0.146 0.000 1.033 318 L CA -0.614 54.002 54.840 -0.373 0.000 0.807 318 L CB 0.909 42.599 42.059 -0.615 0.000 1.209 318 L HN 0.425 nan 8.230 nan 0.000 0.423 319 I N 1.041 121.524 120.570 -0.145 0.000 2.646 319 I HA 0.557 4.728 4.170 0.002 0.000 0.299 319 I C -1.036 174.949 176.117 -0.219 0.000 1.036 319 I CA -0.928 60.294 61.300 -0.131 0.000 1.074 319 I CB 2.157 40.149 38.000 -0.014 0.000 1.258 319 I HN 0.401 nan 8.210 nan 0.000 0.430 320 L N 5.881 126.915 121.223 -0.315 0.000 2.282 320 L HA 0.588 4.929 4.340 0.002 0.000 0.288 320 L C -0.187 176.484 176.870 -0.332 0.000 1.033 320 L CA -0.686 53.972 54.840 -0.302 0.000 0.807 320 L CB 1.552 43.433 42.059 -0.296 0.000 1.209 320 L HN 0.622 nan 8.230 nan 0.000 0.423 321 I N 0.493 120.948 120.570 -0.191 0.000 2.603 321 I HA 0.801 4.972 4.170 0.002 0.000 0.300 321 I C 0.112 176.175 176.117 -0.089 0.000 1.017 321 I CA -0.862 60.365 61.300 -0.123 0.000 1.098 321 I CB 1.945 39.925 38.000 -0.035 0.000 1.279 321 I HN 0.568 nan 8.210 nan 0.000 0.437 322 A N 3.508 126.295 122.820 -0.055 0.000 2.450 322 A HA 0.376 4.697 4.320 0.002 0.000 0.255 322 A C 1.040 178.628 177.584 0.006 0.000 1.096 322 A CA 0.157 52.175 52.037 -0.032 0.000 0.778 322 A CB 0.159 19.178 19.000 0.032 0.000 1.031 322 A HN 0.980 nan 8.150 nan 0.000 0.494 323 S N 1.696 117.400 115.700 0.007 0.000 2.575 323 S HA 0.230 4.700 4.470 0.002 0.000 0.215 323 S C 0.620 175.236 174.600 0.027 0.000 0.966 323 S CA 0.156 58.368 58.200 0.021 0.000 0.911 323 S CB -0.227 62.988 63.200 0.024 0.000 0.780 323 S HN 0.973 nan 8.310 nan 0.000 0.514 324 R N -0.680 119.838 120.500 0.030 0.000 2.762 324 R HA 0.521 4.862 4.340 0.002 0.000 0.271 324 R C -2.215 174.117 176.300 0.052 0.000 1.038 324 R CA -1.005 55.117 56.100 0.036 0.000 0.906 324 R CB -0.161 30.157 30.300 0.029 0.000 1.259 324 R HN -0.129 nan 8.270 nan 0.000 0.457 325 D N 0.882 121.314 120.400 0.054 0.000 2.425 325 D HA 0.274 4.915 4.640 0.002 0.000 0.247 325 D C -0.252 176.095 176.300 0.078 0.000 1.147 325 D CA 0.354 54.397 54.000 0.071 0.000 0.879 325 D CB 0.751 41.583 40.800 0.054 0.000 1.179 325 D HN 0.312 nan 8.370 nan 0.000 0.456 326 I N 1.682 122.325 120.570 0.122 0.000 2.389 326 I HA 0.390 4.561 4.170 0.002 0.000 0.288 326 I C 0.286 176.488 176.117 0.142 0.000 0.999 326 I CA -0.918 60.458 61.300 0.126 0.000 1.129 326 I CB 1.706 39.791 38.000 0.142 0.000 1.288 326 I HN 0.276 nan 8.210 nan 0.000 0.444 327 A N 4.837 127.712 122.820 0.092 0.000 2.322 327 A HA 0.766 5.087 4.320 0.002 0.000 0.269 327 A C 0.471 178.108 177.584 0.088 0.000 1.094 327 A CA -0.423 51.659 52.037 0.074 0.000 0.807 327 A CB 0.638 19.665 19.000 0.045 0.000 1.047 327 A HN 0.843 nan 8.150 nan 0.000 0.487 328 A N 0.428 123.290 122.820 0.069 0.000 2.561 328 A HA 0.454 4.775 4.320 0.002 0.000 0.234 328 A C 1.634 179.250 177.584 0.053 0.000 1.055 328 A CA 0.985 53.061 52.037 0.066 0.000 0.756 328 A CB -0.727 18.294 19.000 0.034 0.000 0.986 328 A HN 2.757 nan 8.150 nan 0.000 0.505 329 G N 1.130 109.964 108.800 0.056 0.000 2.241 329 G HA2 -0.211 3.749 3.960 0.002 0.000 0.244 329 G HA3 -0.211 3.749 3.960 0.002 0.000 0.244 329 G C 0.132 175.053 174.900 0.034 0.000 0.998 329 G CA 0.448 45.571 45.100 0.038 0.000 0.621 329 G HN 0.902 nan 8.290 nan 0.000 0.519 330 E N 1.107 121.332 120.200 0.043 0.000 2.383 330 E HA 0.337 4.688 4.350 0.002 0.000 0.264 330 E C 0.295 176.908 176.600 0.020 0.000 1.050 330 E CA -0.274 56.142 56.400 0.028 0.000 0.896 330 E CB 0.872 30.591 29.700 0.031 0.000 0.982 330 E HN 0.469 nan 8.360 nan 0.000 0.424 331 E N 2.786 122.988 120.200 0.003 0.000 2.344 331 E HA 0.054 4.405 4.350 0.002 0.000 0.270 331 E C -0.628 175.965 176.600 -0.013 0.000 1.021 331 E CA -0.336 56.060 56.400 -0.006 0.000 0.887 331 E CB 0.551 30.238 29.700 -0.021 0.000 0.997 331 E HN 0.330 nan 8.360 nan 0.000 0.429 332 L N 5.674 126.890 121.223 -0.013 0.000 2.380 332 L HA 0.289 4.630 4.340 0.002 0.000 0.273 332 L C -0.159 176.725 176.870 0.024 0.000 1.138 332 L CA -0.023 54.807 54.840 -0.016 0.000 0.832 332 L CB 0.200 42.235 42.059 -0.041 0.000 1.124 332 L HN 0.470 nan 8.230 nan 0.000 0.454 333 L N 4.176 125.422 121.223 0.039 0.000 2.482 333 L HA 0.503 4.843 4.340 0.002 0.000 0.263 333 L C -1.053 175.877 176.870 0.101 0.000 0.957 333 L CA -0.778 54.064 54.840 0.003 0.000 0.836 333 L CB 2.114 44.117 42.059 -0.094 0.000 1.324 333 L HN 0.506 nan 8.230 nan 0.000 0.406 334 Y N -1.068 119.241 120.300 0.014 0.000 2.669 334 Y HA 0.638 5.188 4.550 0.001 0.000 0.335 334 Y C -1.026 174.906 175.900 0.053 0.000 1.116 334 Y CA -1.325 56.801 58.100 0.043 0.000 1.081 334 Y CB 1.138 39.669 38.460 0.117 0.000 1.297 334 Y HN 0.426 nan 8.280 nan 0.000 0.484 335 D N 0.886 121.403 120.400 0.195 0.000 2.339 335 D HA 0.099 4.740 4.640 0.002 0.000 0.241 335 D C 0.218 176.774 176.300 0.427 0.000 1.183 335 D CA -0.071 54.021 54.000 0.154 0.000 0.859 335 D CB 0.356 41.252 40.800 0.159 0.000 1.067 335 D HN 0.597 nan 8.370 nan 0.000 0.484 336 Y N 2.739 123.202 120.300 0.272 0.000 2.315 336 Y HA -0.035 4.515 4.550 0.001 0.000 0.288 336 Y C 2.339 178.254 175.900 0.026 0.000 1.154 336 Y CA 1.153 59.275 58.100 0.036 0.000 1.229 336 Y CB -0.621 37.786 38.460 -0.088 0.000 0.980 336 Y HN 0.729 nan 8.280 nan 0.000 0.540 337 G N -0.309 108.638 108.800 0.245 0.000 2.184 337 G HA2 -0.292 3.669 3.960 0.002 0.000 0.264 337 G HA3 -0.292 3.669 3.960 0.002 0.000 0.264 337 G C -0.038 174.903 174.900 0.067 0.000 0.975 337 G CA 0.376 45.566 45.100 0.151 0.000 0.642 337 G HN 0.401 nan 8.290 nan 0.000 0.536 338 D N -0.091 120.319 120.400 0.016 0.000 2.347 338 D HA 0.500 5.141 4.640 0.002 0.000 0.235 338 D C 1.483 177.731 176.300 -0.087 0.000 1.149 338 D CA -0.702 53.271 54.000 -0.044 0.000 0.850 338 D CB 0.457 41.213 40.800 -0.073 0.000 1.061 338 D HN 0.097 nan 8.370 nan 0.000 0.487 339 R N 1.558 122.022 120.500 -0.060 0.000 2.365 339 R HA 0.071 4.412 4.340 0.002 0.000 0.223 339 R C 0.528 176.783 176.300 -0.076 0.000 0.899 339 R CA -0.070 55.990 56.100 -0.067 0.000 1.059 339 R CB -0.479 29.800 30.300 -0.035 0.000 1.086 339 R HN 0.486 nan 8.270 nan 0.000 0.522 340 S N 0.982 116.639 115.700 -0.073 0.000 2.552 340 S HA -0.002 4.469 4.470 0.002 0.000 0.289 340 S C 1.278 175.833 174.600 -0.075 0.000 1.304 340 S CA -0.205 57.956 58.200 -0.065 0.000 1.063 340 S CB 1.587 64.751 63.200 -0.059 0.000 0.848 340 S HN 0.184 nan 8.310 nan 0.000 0.499 341 K N 2.704 123.066 120.400 -0.064 0.000 2.107 341 K HA -0.274 4.047 4.320 0.002 0.000 0.211 341 K C 2.159 178.718 176.600 -0.069 0.000 1.049 341 K CA 1.833 58.081 56.287 -0.065 0.000 0.927 341 K CB -0.829 31.641 32.500 -0.050 0.000 0.714 341 K HN 0.866 nan 8.250 nan 0.000 0.452 342 A N 0.114 122.899 122.820 -0.058 0.000 1.897 342 A HA -0.086 4.235 4.320 0.002 0.000 0.215 342 A C 2.155 179.705 177.584 -0.056 0.000 1.181 342 A CA 1.818 53.824 52.037 -0.052 0.000 0.620 342 A CB -0.486 18.493 19.000 -0.035 0.000 0.821 342 A HN 0.352 nan 8.150 nan 0.000 0.443 343 S N -0.155 115.514 115.700 -0.051 0.000 2.382 343 S HA -0.099 4.372 4.470 0.002 0.000 0.228 343 S C 1.756 176.286 174.600 -0.117 0.000 1.027 343 S CA 1.475 59.655 58.200 -0.033 0.000 0.991 343 S CB -0.432 62.721 63.200 -0.077 0.000 0.823 343 S HN 0.528 nan 8.310 nan 0.000 0.469 344 I N 0.992 121.467 120.570 -0.157 0.000 2.439 344 I HA -0.120 4.051 4.170 0.002 0.000 0.251 344 I C 2.572 178.582 176.117 -0.179 0.000 1.139 344 I CA 0.957 62.134 61.300 -0.205 0.000 1.438 344 I CB -0.153 37.742 38.000 -0.176 0.000 1.085 344 I HN 0.226 nan 8.210 nan 0.000 0.427 345 E N 1.420 121.538 120.200 -0.136 0.000 2.072 345 E HA -0.192 4.159 4.350 0.002 0.000 0.191 345 E C 2.123 178.620 176.600 -0.171 0.000 0.985 345 E CA 1.695 58.021 56.400 -0.124 0.000 0.801 345 E CB -0.091 29.554 29.700 -0.091 0.000 0.750 345 E HN 0.412 nan 8.360 nan 0.000 0.452 346 A N -0.537 122.149 122.820 -0.223 0.000 2.016 346 A HA -0.039 4.282 4.320 0.002 0.000 0.217 346 A C 0.460 177.635 177.584 -0.680 0.000 1.162 346 A CA 0.951 52.737 52.037 -0.418 0.000 0.662 346 A CB -0.114 18.622 19.000 -0.440 0.000 0.812 346 A HN 0.338 nan 8.150 nan 0.000 0.450 347 H N -1.685 117.206 119.070 -0.299 0.000 2.429 347 H HA 0.211 4.768 4.556 0.001 0.000 0.231 347 H C -2.364 172.439 175.328 -0.875 0.000 1.416 347 H CA -1.434 54.239 56.048 -0.625 0.000 1.443 347 H CB 0.676 29.934 29.762 -0.841 0.000 1.591 347 H HN 0.222 nan 8.280 nan 0.000 0.507 348 P HA -0.154 nan 4.420 nan 0.000 0.222 348 P C 1.871 179.075 177.300 -0.160 0.000 1.147 348 P CA 0.994 63.964 63.100 -0.217 0.000 0.790 348 P CB -0.106 31.563 31.700 -0.052 0.000 0.780 349 W N -0.862 120.465 121.300 0.046 0.000 2.468 349 W HA -0.054 4.607 4.660 0.002 0.000 0.262 349 W C 1.018 177.560 176.519 0.038 0.000 1.241 349 W CA 0.279 57.659 57.345 0.058 0.000 1.232 349 W CB -1.714 27.760 29.460 0.023 0.000 1.124 349 W HN -0.032 nan 8.180 nan 0.000 0.597 350 L N 1.388 122.287 121.223 -0.539 0.000 2.275 350 L HA -0.124 4.217 4.340 0.002 0.000 0.215 350 L C 2.598 179.366 176.870 -0.169 0.000 1.119 350 L CA 1.308 55.807 54.840 -0.569 0.000 0.790 350 L CB -0.516 41.057 42.059 -0.810 0.000 0.919 350 L HN -0.106 nan 8.230 nan 0.000 0.443 351 K N -1.204 119.103 120.400 -0.156 0.000 2.280 351 K HA -0.042 4.279 4.320 0.002 0.000 0.202 351 K C 0.339 176.665 176.600 -0.457 0.000 1.047 351 K CA 0.713 56.828 56.287 -0.287 0.000 0.942 351 K CB 0.019 32.314 32.500 -0.342 0.000 0.739 351 K HN 0.411 nan 8.250 nan 0.000 0.457 352 H N 0.000 119.140 119.070 0.116 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.096 56.048 0.081 0.000 1.023 352 H CB 0.000 29.793 29.762 0.052 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496