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 1ft8_1_B DATA FIRST_RESID 203 DATA SEQUENCE ELKPEQVEQL KLIMSKRYDG SQQVLDLKGL RSDPDLVAQN IDVVLNRRSC DATA SEQUENCE MAATLRIIEE NIPELLSLNL SNNRLYRLDD MSSIVQKAPN LKILNLSGNE DATA SEQUENCE LKSERELDKI KGLKLEELWL DGNSLCDTFR DQSTYISAIR ERFPKLLRLD DATA SEQUENCE GHELPPPIAF DVEAP 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 203 E HA 0.000 nan 4.350 nan 0.000 0.291 203 E C 0.000 176.603 176.600 0.004 0.000 1.382 203 E CA 0.000 56.404 56.400 0.006 0.000 0.976 203 E CB 0.000 29.704 29.700 0.006 0.000 0.812 204 L N 4.172 125.397 121.223 0.004 0.000 2.448 204 L HA 0.155 4.495 4.340 -0.000 0.000 0.278 204 L C 0.707 177.578 176.870 0.001 0.000 1.201 204 L CA 0.381 55.222 54.840 0.002 0.000 1.036 204 L CB -0.996 41.063 42.059 0.001 0.000 1.325 204 L HN 0.209 nan 8.230 nan 0.000 0.441 205 K N 2.619 123.019 120.400 0.001 0.000 2.436 205 K HA 0.117 4.437 4.320 -0.000 0.000 0.275 205 K C -1.773 174.826 176.600 -0.001 0.000 0.999 205 K CA -1.147 55.141 56.287 0.000 0.000 0.980 205 K CB 0.186 32.686 32.500 0.001 0.000 0.919 205 K HN 0.060 nan 8.250 nan 0.000 0.484 206 P HA -0.313 nan 4.420 nan 0.000 0.225 206 P C 0.950 178.249 177.300 -0.002 0.000 1.154 206 P CA 1.677 64.776 63.100 -0.002 0.000 0.885 206 P CB 0.104 31.803 31.700 -0.002 0.000 0.785 207 E N -0.785 119.414 120.200 -0.002 0.000 2.230 207 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 207 E C 1.896 178.495 176.600 -0.001 0.000 0.987 207 E CA 0.897 57.296 56.400 -0.002 0.000 0.841 207 E CB -0.149 29.550 29.700 -0.001 0.000 0.783 207 E HN 0.352 nan 8.360 nan 0.000 0.481 208 Q N 0.082 119.881 119.800 -0.001 0.000 2.050 208 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 208 Q C 2.365 178.363 176.000 -0.002 0.000 0.980 208 Q CA 1.796 57.598 55.803 -0.001 0.000 0.840 208 Q CB -0.070 28.668 28.738 0.000 0.000 0.898 208 Q HN 0.125 nan 8.270 nan 0.000 0.424 209 V N 1.567 121.479 119.914 -0.003 0.000 2.324 209 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 209 V C 2.261 178.351 176.094 -0.006 0.000 1.060 209 V CA 2.031 64.328 62.300 -0.005 0.000 1.042 209 V CB -0.652 31.168 31.823 -0.006 0.000 0.650 209 V HN 0.418 nan 8.190 nan 0.000 0.450 210 E N -0.355 119.842 120.200 -0.005 0.000 2.338 210 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 210 E C 2.127 178.725 176.600 -0.004 0.000 1.007 210 E CA 0.880 57.276 56.400 -0.006 0.000 0.849 210 E CB 0.136 29.834 29.700 -0.005 0.000 0.774 210 E HN 0.572 nan 8.360 nan 0.000 0.506 211 Q N -0.044 119.754 119.800 -0.003 0.000 2.204 211 Q HA 0.025 4.365 4.340 -0.000 0.000 0.198 211 Q C 1.997 177.996 176.000 -0.002 0.000 0.946 211 Q CA 0.317 56.120 55.803 -0.001 0.000 0.859 211 Q CB -0.278 28.460 28.738 -0.000 0.000 0.946 211 Q HN 0.267 nan 8.270 nan 0.000 0.474 212 L N 0.628 121.849 121.223 -0.003 0.000 2.017 212 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 212 L C 2.031 178.897 176.870 -0.006 0.000 1.073 212 L CA 1.883 56.721 54.840 -0.004 0.000 0.745 212 L CB -0.546 41.510 42.059 -0.005 0.000 0.894 212 L HN 0.026 nan 8.230 nan 0.000 0.432 213 K N -0.202 120.192 120.400 -0.010 0.000 2.009 213 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 213 K C 2.215 178.810 176.600 -0.009 0.000 1.049 213 K CA 2.125 58.403 56.287 -0.015 0.000 0.929 213 K CB -0.892 31.598 32.500 -0.016 0.000 0.714 213 K HN 0.356 nan 8.250 nan 0.000 0.440 214 L N 1.667 122.887 121.223 -0.004 0.000 2.012 214 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 214 L C 2.284 179.158 176.870 0.006 0.000 1.073 214 L CA 1.543 56.384 54.840 0.002 0.000 0.748 214 L CB -0.677 41.383 42.059 0.002 0.000 0.891 214 L HN 0.146 nan 8.230 nan 0.000 0.431 215 I N -0.681 119.892 120.570 0.005 0.000 2.099 215 I HA -0.357 3.813 4.170 -0.000 0.000 0.239 215 I C 2.644 178.769 176.117 0.014 0.000 1.066 215 I CA 1.868 63.173 61.300 0.008 0.000 1.324 215 I CB -1.089 36.914 38.000 0.005 0.000 1.037 215 I HN 0.369 nan 8.210 nan 0.000 0.401 216 M N 0.675 120.281 119.600 0.009 0.000 2.116 216 M HA -0.283 4.197 4.480 -0.000 0.000 0.255 216 M C 2.495 178.818 176.300 0.039 0.000 1.075 216 M CA 2.617 57.925 55.300 0.014 0.000 1.087 216 M CB -0.546 32.049 32.600 -0.009 0.000 1.340 216 M HN 0.420 nan 8.290 nan 0.000 0.402 217 S N 0.072 115.790 115.700 0.030 0.000 2.368 217 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 217 S C 1.792 176.445 174.600 0.088 0.000 1.030 217 S CA 1.542 59.779 58.200 0.060 0.000 0.999 217 S CB -0.464 62.757 63.200 0.034 0.000 0.844 217 S HN 0.297 nan 8.310 nan 0.000 0.459 218 K N 1.805 122.236 120.400 0.051 0.000 2.209 218 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 218 K C 1.665 178.290 176.600 0.043 0.000 1.048 218 K CA 0.910 57.220 56.287 0.039 0.000 0.940 218 K CB -0.160 32.353 32.500 0.021 0.000 0.729 218 K HN 0.474 nan 8.250 nan 0.000 0.451 219 R N -0.570 119.965 120.500 0.058 0.000 2.480 219 R HA 0.078 4.418 4.340 -0.000 0.000 0.277 219 R C -0.740 175.623 176.300 0.106 0.000 1.008 219 R CA -0.267 55.864 56.100 0.052 0.000 1.090 219 R CB 0.078 30.398 30.300 0.033 0.000 1.234 219 R HN 0.070 nan 8.270 nan 0.000 0.549 220 Y N 1.148 121.437 120.300 -0.018 0.000 2.328 220 Y HA 0.228 4.778 4.550 0.000 0.000 0.336 220 Y C -0.923 174.967 175.900 -0.017 0.000 0.960 220 Y CA -2.333 55.756 58.100 -0.018 0.000 1.134 220 Y CB 1.267 39.718 38.460 -0.015 0.000 1.166 220 Y HN -0.057 nan 8.280 nan 0.000 0.464 221 D N 4.216 124.257 120.400 -0.598 0.000 2.441 221 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 221 D C 1.242 177.031 176.300 -0.851 0.000 1.156 221 D CA 0.325 54.001 54.000 -0.540 0.000 0.896 221 D CB 0.912 41.540 40.800 -0.286 0.000 1.028 221 D HN 0.862 nan 8.370 nan 0.000 0.509 222 G N 2.565 110.927 108.800 -0.730 0.000 2.469 222 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 222 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 222 G C 1.580 176.344 174.900 -0.225 0.000 1.136 222 G CA 1.212 46.041 45.100 -0.452 0.000 0.759 222 G HN 0.575 nan 8.290 nan 0.000 0.562 223 S N 0.329 115.921 115.700 -0.180 0.000 2.365 223 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 223 S C 1.906 176.451 174.600 -0.092 0.000 1.039 223 S CA 1.750 59.888 58.200 -0.103 0.000 1.033 223 S CB -0.292 62.856 63.200 -0.086 0.000 0.887 223 S HN 0.565 nan 8.310 nan 0.000 0.447 224 Q N 0.233 119.954 119.800 -0.130 0.000 2.155 224 Q HA 0.355 4.695 4.340 -0.000 0.000 0.220 224 Q C -0.909 175.042 176.000 -0.082 0.000 0.819 224 Q CA -0.338 55.414 55.803 -0.085 0.000 1.032 224 Q CB 0.336 29.031 28.738 -0.072 0.000 1.151 224 Q HN 0.533 nan 8.270 nan 0.000 0.487 225 Q N -0.043 119.674 119.800 -0.138 0.000 2.437 225 Q HA -0.163 4.177 4.340 -0.000 0.000 0.354 225 Q C -1.182 174.853 176.000 0.059 0.000 1.402 225 Q CA 0.447 56.256 55.803 0.010 0.000 1.020 225 Q CB -1.453 27.380 28.738 0.158 0.000 1.220 225 Q HN 0.149 nan 8.270 nan 0.000 0.368 226 V N 1.290 121.142 119.914 -0.103 0.000 2.407 226 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 226 V C -0.487 175.657 176.094 0.083 0.000 1.018 226 V CA -0.862 61.438 62.300 0.000 0.000 0.842 226 V CB 1.589 33.375 31.823 -0.062 0.000 0.996 226 V HN 0.375 nan 8.190 nan 0.000 0.426 227 L N 4.156 125.484 121.223 0.176 0.000 2.265 227 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 227 L C -0.271 176.633 176.870 0.057 0.000 1.033 227 L CA 0.181 55.130 54.840 0.181 0.000 0.814 227 L CB 1.167 43.317 42.059 0.152 0.000 1.203 227 L HN 0.758 nan 8.230 nan 0.000 0.423 228 D N 4.532 124.952 120.400 0.033 0.000 2.485 228 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 228 D C 0.028 176.324 176.300 -0.008 0.000 1.112 228 D CA -0.054 53.939 54.000 -0.011 0.000 0.911 228 D CB 0.417 41.201 40.800 -0.028 0.000 1.019 228 D HN 0.627 nan 8.370 nan 0.000 0.516 229 L N 3.378 124.594 121.223 -0.013 0.000 2.984 229 L HA 0.228 4.568 4.340 -0.000 0.000 0.246 229 L C 0.815 177.674 176.870 -0.019 0.000 1.268 229 L CA -0.453 54.381 54.840 -0.010 0.000 1.054 229 L CB -0.225 41.831 42.059 -0.005 0.000 1.393 229 L HN 0.295 nan 8.230 nan 0.000 0.532 230 K N 1.280 121.660 120.400 -0.032 0.000 2.453 230 K HA 0.078 4.398 4.320 -0.000 0.000 0.280 230 K C 1.239 177.824 176.600 -0.025 0.000 1.045 230 K CA 0.781 57.043 56.287 -0.040 0.000 1.059 230 K CB 0.384 32.848 32.500 -0.061 0.000 0.901 230 K HN 0.341 nan 8.250 nan 0.000 0.475 231 G N 4.437 113.227 108.800 -0.017 0.000 2.402 231 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.300 231 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.300 231 G C 0.622 175.520 174.900 -0.004 0.000 0.987 231 G CA 0.511 45.607 45.100 -0.007 0.000 0.881 231 G HN 0.718 nan 8.290 nan 0.000 0.512 232 L N -0.200 121.021 121.223 -0.003 0.000 2.123 232 L HA -0.178 4.162 4.340 -0.000 0.000 0.217 232 L C 2.729 179.601 176.870 0.002 0.000 1.081 232 L CA 2.997 57.837 54.840 -0.001 0.000 0.772 232 L CB -0.341 41.718 42.059 0.001 0.000 0.890 232 L HN 0.507 nan 8.230 nan 0.000 0.437 233 R N -1.528 118.976 120.500 0.006 0.000 2.341 233 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 233 R C 1.351 177.653 176.300 0.005 0.000 1.082 233 R CA 1.042 57.146 56.100 0.007 0.000 1.017 233 R CB -0.030 30.277 30.300 0.012 0.000 0.860 233 R HN 0.354 nan 8.270 nan 0.000 0.473 234 S N -0.143 115.558 115.700 0.002 0.000 2.554 234 S HA 0.012 4.482 4.470 -0.000 0.000 0.226 234 S C -0.337 174.262 174.600 -0.001 0.000 0.980 234 S CA -0.451 57.749 58.200 0.000 0.000 0.939 234 S CB 0.349 63.549 63.200 -0.001 0.000 0.832 234 S HN 0.265 nan 8.310 nan 0.000 0.486 235 D N 2.720 123.119 120.400 -0.001 0.000 2.358 235 D HA 0.106 4.746 4.640 -0.000 0.000 0.258 235 D C -1.799 174.501 176.300 -0.001 0.000 1.223 235 D CA -1.774 52.225 54.000 -0.002 0.000 0.886 235 D CB 1.269 42.069 40.800 -0.001 0.000 1.120 235 D HN -0.024 nan 8.370 nan 0.000 0.482 236 P HA -0.247 nan 4.420 nan 0.000 0.211 236 P C 0.934 178.234 177.300 0.000 0.000 0.906 236 P CA 1.525 64.625 63.100 -0.001 0.000 1.017 236 P CB 0.066 31.765 31.700 -0.001 0.000 0.717 237 D N -0.895 119.505 120.400 0.000 0.000 2.248 237 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 237 D C 1.901 178.201 176.300 0.001 0.000 1.013 237 D CA 1.333 55.334 54.000 0.001 0.000 0.883 237 D CB -1.130 39.671 40.800 0.001 0.000 0.915 237 D HN 0.096 nan 8.370 nan 0.000 0.448 238 L N 0.427 121.651 121.223 0.001 0.000 2.109 238 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 238 L C 2.568 179.439 176.870 0.002 0.000 1.086 238 L CA 0.885 55.726 54.840 0.002 0.000 0.760 238 L CB -0.346 41.714 42.059 0.002 0.000 0.910 238 L HN -0.060 nan 8.230 nan 0.000 0.437 239 V N -0.698 119.217 119.914 0.002 0.000 2.255 239 V HA -0.218 3.902 4.120 -0.000 0.000 0.243 239 V C 2.699 178.794 176.094 0.002 0.000 1.038 239 V CA 1.382 63.684 62.300 0.002 0.000 1.008 239 V CB -1.325 30.499 31.823 0.002 0.000 0.645 239 V HN 0.477 nan 8.190 nan 0.000 0.449 240 A N -0.501 122.320 122.820 0.001 0.000 1.940 240 A HA -0.344 3.976 4.320 -0.000 0.000 0.221 240 A C 2.019 179.604 177.584 0.001 0.000 1.190 240 A CA 2.494 54.532 52.037 0.001 0.000 0.647 240 A CB -0.556 18.445 19.000 0.001 0.000 0.821 240 A HN 0.566 nan 8.150 nan 0.000 0.457 241 Q N -0.470 119.331 119.800 0.001 0.000 2.320 241 Q HA 0.138 4.478 4.340 -0.000 0.000 0.201 241 Q C -0.242 175.759 176.000 0.002 0.000 0.910 241 Q CA 0.181 55.985 55.803 0.001 0.000 0.946 241 Q CB 0.031 28.770 28.738 0.001 0.000 1.062 241 Q HN 0.667 nan 8.270 nan 0.000 0.503 242 N N 0.483 119.184 118.700 0.002 0.000 2.725 242 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 242 N C -1.077 174.435 175.510 0.003 0.000 1.031 242 N CA 0.826 53.878 53.050 0.003 0.000 0.720 242 N CB -1.316 37.172 38.487 0.002 0.000 0.930 242 N HN 0.363 nan 8.380 nan 0.000 0.543 243 I N 0.431 121.002 120.570 0.003 0.000 2.359 243 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 243 I C 0.015 176.134 176.117 0.004 0.000 1.018 243 I CA -0.600 60.702 61.300 0.003 0.000 1.173 243 I CB 1.124 39.125 38.000 0.003 0.000 1.326 243 I HN -0.153 nan 8.210 nan 0.000 0.462 244 D N 6.927 127.331 120.400 0.006 0.000 2.336 244 D HA 0.129 4.769 4.640 -0.000 0.000 0.249 244 D C -0.074 176.231 176.300 0.009 0.000 1.213 244 D CA -0.030 53.974 54.000 0.008 0.000 0.870 244 D CB 2.321 43.126 40.800 0.009 0.000 1.076 244 D HN 0.130 nan 8.370 nan 0.000 0.483 245 V N 3.715 123.634 119.914 0.009 0.000 2.322 245 V HA 0.051 4.171 4.120 -0.000 0.000 0.258 245 V C 0.466 176.568 176.094 0.013 0.000 1.074 245 V CA -0.522 61.783 62.300 0.009 0.000 0.909 245 V CB 1.145 32.971 31.823 0.006 0.000 1.090 245 V HN 0.234 nan 8.190 nan 0.000 0.486 246 V N 7.127 127.051 119.914 0.017 0.000 2.288 246 V HA 0.223 4.343 4.120 -0.000 0.000 0.266 246 V C 1.187 177.296 176.094 0.025 0.000 1.048 246 V CA -0.112 62.204 62.300 0.026 0.000 0.842 246 V CB 1.086 32.929 31.823 0.032 0.000 1.064 246 V HN 0.755 nan 8.190 nan 0.000 0.472 247 L N 3.602 124.838 121.223 0.021 0.000 2.275 247 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 247 L C 2.089 178.965 176.870 0.010 0.000 1.119 247 L CA 1.435 56.282 54.840 0.012 0.000 0.790 247 L CB -0.275 41.789 42.059 0.008 0.000 0.919 247 L HN 0.860 nan 8.230 nan 0.000 0.443 248 N N -0.537 118.187 118.700 0.039 0.000 2.521 248 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 248 N C 0.599 176.133 175.510 0.039 0.000 1.146 248 N CA 0.197 53.272 53.050 0.042 0.000 0.893 248 N CB -0.001 38.593 38.487 0.177 0.000 0.975 248 N HN 0.157 nan 8.380 nan 0.000 0.451 249 R N 0.956 121.477 120.500 0.036 0.000 2.254 249 R HA 0.191 4.531 4.340 -0.000 0.000 0.318 249 R C 1.056 177.356 176.300 0.001 0.000 1.031 249 R CA -0.545 55.575 56.100 0.034 0.000 0.905 249 R CB 1.186 31.507 30.300 0.036 0.000 1.050 249 R HN 0.270 nan 8.270 nan 0.000 0.456 250 R N 1.905 122.401 120.500 -0.006 0.000 2.096 250 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 250 R C 1.655 177.949 176.300 -0.009 0.000 1.139 250 R CA 2.611 58.700 56.100 -0.018 0.000 0.952 250 R CB -0.194 30.097 30.300 -0.015 0.000 0.854 250 R HN 0.691 nan 8.270 nan 0.000 0.436 251 S N -0.327 115.372 115.700 -0.001 0.000 2.399 251 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 251 S C 2.274 176.873 174.600 -0.002 0.000 1.022 251 S CA 1.156 59.356 58.200 -0.000 0.000 0.983 251 S CB -0.719 62.483 63.200 0.004 0.000 0.803 251 S HN 0.512 nan 8.310 nan 0.000 0.480 252 C N 1.156 120.456 119.300 -0.000 0.000 2.508 252 C HA 0.159 4.619 4.460 -0.000 0.000 0.280 252 C C 2.738 177.725 174.990 -0.006 0.000 1.262 252 C CA 1.103 60.120 59.018 -0.001 0.000 1.706 252 C CB -1.094 26.649 27.740 0.004 0.000 2.078 252 C HN 0.674 nan 8.230 nan 0.000 0.480 253 M N 1.856 121.450 119.600 -0.010 0.000 2.195 253 M HA -0.088 4.392 4.480 -0.000 0.000 0.260 253 M C 2.012 178.304 176.300 -0.014 0.000 1.066 253 M CA 1.925 57.216 55.300 -0.015 0.000 1.089 253 M CB -0.778 31.808 32.600 -0.024 0.000 1.377 253 M HN 0.346 nan 8.290 nan 0.000 0.411 254 A N -0.204 122.608 122.820 -0.013 0.000 1.851 254 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 254 A C 2.426 180.003 177.584 -0.011 0.000 1.195 254 A CA 2.557 54.587 52.037 -0.011 0.000 0.622 254 A CB -1.643 17.351 19.000 -0.009 0.000 0.831 254 A HN 0.648 nan 8.150 nan 0.000 0.444 255 A N -1.075 121.739 122.820 -0.010 0.000 1.892 255 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 255 A C 2.329 179.904 177.584 -0.014 0.000 1.188 255 A CA 2.675 54.706 52.037 -0.011 0.000 0.631 255 A CB -1.570 17.425 19.000 -0.008 0.000 0.822 255 A HN 0.486 nan 8.150 nan 0.000 0.447 256 T N 0.578 115.124 114.554 -0.014 0.000 2.607 256 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 256 T C 1.824 176.511 174.700 -0.021 0.000 1.049 256 T CA 1.661 63.751 62.100 -0.017 0.000 1.162 256 T CB -0.510 68.350 68.868 -0.013 0.000 0.863 256 T HN 0.375 nan 8.240 nan 0.000 0.424 257 L N 0.354 121.566 121.223 -0.018 0.000 2.079 257 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 257 L C 2.853 179.710 176.870 -0.022 0.000 1.081 257 L CA 1.176 56.005 54.840 -0.019 0.000 0.752 257 L CB -0.413 41.638 42.059 -0.013 0.000 0.896 257 L HN 0.113 nan 8.230 nan 0.000 0.433 258 R N 0.814 121.302 120.500 -0.020 0.000 2.081 258 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 258 R C 2.066 178.349 176.300 -0.028 0.000 1.131 258 R CA 1.636 57.724 56.100 -0.021 0.000 0.960 258 R CB -0.497 29.793 30.300 -0.017 0.000 0.856 258 R HN 0.284 nan 8.270 nan 0.000 0.436 259 I N -0.199 120.351 120.570 -0.032 0.000 2.252 259 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 259 I C 2.079 178.159 176.117 -0.062 0.000 1.102 259 I CA 1.194 62.468 61.300 -0.044 0.000 1.385 259 I CB -0.249 37.725 38.000 -0.042 0.000 1.064 259 I HN 0.153 nan 8.210 nan 0.000 0.414 260 I N 0.669 121.203 120.570 -0.061 0.000 2.179 260 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 260 I C 2.639 178.715 176.117 -0.068 0.000 1.088 260 I CA 1.530 62.783 61.300 -0.077 0.000 1.357 260 I CB -0.407 37.559 38.000 -0.055 0.000 1.051 260 I HN 0.318 nan 8.210 nan 0.000 0.409 261 E N 1.080 121.252 120.200 -0.046 0.000 2.023 261 E HA -0.326 4.024 4.350 -0.000 0.000 0.196 261 E C 2.046 178.622 176.600 -0.041 0.000 1.003 261 E CA 1.899 58.277 56.400 -0.036 0.000 0.809 261 E CB 0.014 29.700 29.700 -0.025 0.000 0.755 261 E HN 0.305 nan 8.360 nan 0.000 0.449 262 E N 0.117 120.292 120.200 -0.041 0.000 2.152 262 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 262 E C 1.330 177.899 176.600 -0.053 0.000 0.983 262 E CA 1.347 57.724 56.400 -0.040 0.000 0.818 262 E CB 0.139 29.819 29.700 -0.033 0.000 0.758 262 E HN 0.288 nan 8.360 nan 0.000 0.467 263 N N -0.715 117.939 118.700 -0.076 0.000 2.294 263 N HA 0.138 4.878 4.740 -0.000 0.000 0.186 263 N C -0.023 175.391 175.510 -0.160 0.000 1.107 263 N CA 0.328 53.316 53.050 -0.104 0.000 0.884 263 N CB 1.274 39.695 38.487 -0.110 0.000 1.030 263 N HN 0.173 nan 8.380 nan 0.000 0.482 264 I N 0.918 121.386 120.570 -0.170 0.000 2.931 264 I HA 0.246 4.416 4.170 -0.000 0.000 0.322 264 I C -2.150 173.901 176.117 -0.110 0.000 1.446 264 I CA -1.378 59.789 61.300 -0.221 0.000 0.825 264 I CB 1.812 39.582 38.000 -0.384 0.000 2.195 264 I HN -0.312 nan 8.210 nan 0.000 0.608 265 P HA -0.207 nan 4.420 nan 0.000 0.216 265 P C 1.272 178.564 177.300 -0.013 0.000 1.150 265 P CA 1.328 64.409 63.100 -0.032 0.000 0.837 265 P CB 0.128 31.815 31.700 -0.022 0.000 0.786 266 E N -0.178 120.020 120.200 -0.002 0.000 2.463 266 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 266 E C 0.499 177.132 176.600 0.054 0.000 1.083 266 E CA -0.232 56.185 56.400 0.028 0.000 0.872 266 E CB -0.947 28.779 29.700 0.044 0.000 0.966 266 E HN 0.178 nan 8.360 nan 0.000 0.491 267 L N 1.202 122.449 121.223 0.040 0.000 2.559 267 L HA -0.081 4.259 4.340 -0.000 0.000 0.282 267 L C 0.749 177.659 176.870 0.066 0.000 1.232 267 L CA 0.476 55.363 54.840 0.078 0.000 0.885 267 L CB 0.371 42.449 42.059 0.031 0.000 1.131 267 L HN 0.129 nan 8.230 nan 0.000 0.498 268 L N 2.454 123.725 121.223 0.080 0.000 2.547 268 L HA 0.279 4.619 4.340 -0.000 0.000 0.218 268 L C 0.585 177.477 176.870 0.036 0.000 1.048 268 L CA 0.234 55.103 54.840 0.048 0.000 0.859 268 L CB 0.295 42.378 42.059 0.041 0.000 1.128 268 L HN 0.704 nan 8.230 nan 0.000 0.483 269 S N 0.263 115.989 115.700 0.044 0.000 2.557 269 S HA 0.626 5.096 4.470 -0.000 0.000 0.291 269 S C -1.413 173.203 174.600 0.026 0.000 1.116 269 S CA -0.450 57.764 58.200 0.024 0.000 0.992 269 S CB 1.618 64.824 63.200 0.009 0.000 1.028 269 S HN 0.034 nan 8.310 nan 0.000 0.484 270 L N 5.145 126.371 121.223 0.006 0.000 2.381 270 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 270 L C -0.676 176.176 176.870 -0.030 0.000 0.988 270 L CA -0.212 54.628 54.840 -0.000 0.000 0.824 270 L CB 1.683 43.744 42.059 0.004 0.000 1.263 270 L HN 0.799 nan 8.230 nan 0.000 0.410 271 N N 5.033 123.707 118.700 -0.044 0.000 2.476 271 N HA 0.399 5.139 4.740 -0.000 0.000 0.257 271 N C -0.538 174.940 175.510 -0.054 0.000 0.970 271 N CA -0.428 52.574 53.050 -0.081 0.000 0.938 271 N CB 0.789 39.203 38.487 -0.120 0.000 1.144 271 N HN 0.770 nan 8.380 nan 0.000 0.500 272 L N 2.769 123.966 121.223 -0.042 0.000 3.110 272 L HA 0.208 4.548 4.340 -0.000 0.000 0.266 272 L C 0.367 177.228 176.870 -0.015 0.000 1.257 272 L CA -0.337 54.491 54.840 -0.020 0.000 1.038 272 L CB 0.168 42.224 42.059 -0.005 0.000 1.395 272 L HN 0.499 nan 8.230 nan 0.000 0.566 273 S N -0.648 115.029 115.700 -0.039 0.000 2.585 273 S HA 0.167 4.637 4.470 -0.000 0.000 0.273 273 S C 0.578 175.171 174.600 -0.012 0.000 1.339 273 S CA -0.549 57.636 58.200 -0.026 0.000 1.028 273 S CB 0.518 63.677 63.200 -0.068 0.000 0.906 273 S HN 0.481 nan 8.310 nan 0.000 0.528 274 N N 1.868 120.574 118.700 0.009 0.000 2.648 274 N HA -0.142 4.598 4.740 -0.000 0.000 0.265 274 N C -0.840 174.681 175.510 0.019 0.000 1.100 274 N CA 0.476 53.535 53.050 0.015 0.000 0.715 274 N CB -1.551 36.937 38.487 0.002 0.000 0.881 274 N HN 0.774 nan 8.380 nan 0.000 0.548 275 N N 0.111 118.831 118.700 0.032 0.000 2.142 275 N HA 0.083 4.823 4.740 -0.000 0.000 0.233 275 N C -0.125 175.423 175.510 0.062 0.000 1.335 275 N CA -0.301 52.771 53.050 0.036 0.000 0.837 275 N CB 0.629 39.132 38.487 0.026 0.000 1.238 275 N HN 0.300 nan 8.380 nan 0.000 0.501 276 R N 0.859 121.403 120.500 0.073 0.000 3.516 276 R HA -0.147 4.193 4.340 -0.000 0.000 0.271 276 R C -0.514 175.892 176.300 0.177 0.000 1.098 276 R CA 0.500 56.664 56.100 0.108 0.000 0.732 276 R CB -1.938 28.419 30.300 0.096 0.000 1.152 276 R HN 0.276 nan 8.270 nan 0.000 0.455 277 L N 0.887 122.189 121.223 0.131 0.000 2.380 277 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 277 L C 1.398 178.369 176.870 0.169 0.000 1.138 277 L CA 0.194 55.095 54.840 0.102 0.000 0.832 277 L CB 0.251 42.330 42.059 0.032 0.000 1.124 277 L HN 0.271 nan 8.230 nan 0.000 0.454 278 Y N 0.975 121.294 120.300 0.033 0.000 2.459 278 Y HA 0.281 4.831 4.550 -0.000 0.000 0.271 278 Y C 0.425 176.347 175.900 0.036 0.000 1.063 278 Y CA -0.949 57.172 58.100 0.035 0.000 1.216 278 Y CB 0.362 38.839 38.460 0.028 0.000 1.335 278 Y HN 0.493 nan 8.280 nan 0.000 0.550 279 R N 1.746 121.922 120.500 -0.539 0.000 2.407 279 R HA 0.433 4.773 4.340 -0.000 0.000 0.298 279 R C -0.649 175.534 176.300 -0.196 0.000 1.166 279 R CA -0.536 55.381 56.100 -0.305 0.000 1.006 279 R CB 0.707 30.787 30.300 -0.366 0.000 1.145 279 R HN 0.367 nan 8.270 nan 0.000 0.538 280 L N 1.443 122.619 121.223 -0.079 0.000 2.456 280 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 280 L C 1.408 178.258 176.870 -0.033 0.000 1.148 280 L CA 1.085 55.902 54.840 -0.038 0.000 0.825 280 L CB -0.333 41.737 42.059 0.017 0.000 0.937 280 L HN 0.737 nan 8.230 nan 0.000 0.450 281 D N 0.539 120.913 120.400 -0.043 0.000 2.182 281 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 281 D C 1.580 177.859 176.300 -0.035 0.000 0.986 281 D CA 1.200 55.183 54.000 -0.029 0.000 0.847 281 D CB 0.164 40.947 40.800 -0.028 0.000 0.942 281 D HN 0.218 nan 8.370 nan 0.000 0.467 282 D N -0.399 119.964 120.400 -0.061 0.000 2.218 282 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 282 D C 1.524 177.804 176.300 -0.033 0.000 0.976 282 D CA 0.879 54.847 54.000 -0.054 0.000 0.853 282 D CB -0.286 40.465 40.800 -0.082 0.000 0.939 282 D HN 0.561 nan 8.370 nan 0.000 0.481 283 M N -1.101 118.483 119.600 -0.026 0.000 2.778 283 M HA 0.282 4.762 4.480 -0.000 0.000 0.359 283 M C 0.916 177.219 176.300 0.004 0.000 1.216 283 M CA -0.296 54.998 55.300 -0.010 0.000 0.935 283 M CB 0.994 33.589 32.600 -0.008 0.000 1.330 283 M HN -0.208 nan 8.290 nan 0.000 0.516 284 S N -0.416 115.286 115.700 0.003 0.000 2.561 284 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 284 S C 1.550 176.158 174.600 0.014 0.000 0.977 284 S CA 0.687 58.895 58.200 0.013 0.000 0.926 284 S CB -0.474 62.731 63.200 0.008 0.000 0.769 284 S HN 0.693 nan 8.310 nan 0.000 0.533 285 S N 0.480 116.185 115.700 0.007 0.000 2.575 285 S HA 0.300 4.770 4.470 -0.000 0.000 0.215 285 S C 1.325 175.930 174.600 0.009 0.000 0.966 285 S CA -0.233 57.971 58.200 0.007 0.000 0.911 285 S CB -0.663 62.538 63.200 0.001 0.000 0.780 285 S HN 0.561 nan 8.310 nan 0.000 0.514 286 I N 1.377 121.955 120.570 0.013 0.000 2.614 286 I HA -0.103 4.067 4.170 -0.000 0.000 0.258 286 I C 1.794 177.924 176.117 0.021 0.000 1.189 286 I CA 0.725 62.033 61.300 0.014 0.000 1.462 286 I CB -0.041 37.969 38.000 0.017 0.000 1.092 286 I HN 0.181 nan 8.210 nan 0.000 0.442 287 V N 0.867 120.798 119.914 0.030 0.000 2.392 287 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 287 V C 2.192 178.301 176.094 0.025 0.000 1.059 287 V CA 2.119 64.441 62.300 0.036 0.000 1.051 287 V CB -0.700 31.146 31.823 0.039 0.000 0.658 287 V HN 0.542 nan 8.190 nan 0.000 0.455 288 Q N -0.989 118.821 119.800 0.016 0.000 2.297 288 Q HA 0.030 4.370 4.340 -0.000 0.000 0.203 288 Q C 2.230 178.234 176.000 0.006 0.000 0.931 288 Q CA 0.528 56.338 55.803 0.011 0.000 0.885 288 Q CB -0.032 28.711 28.738 0.007 0.000 0.991 288 Q HN 0.534 nan 8.270 nan 0.000 0.498 289 K N 0.506 120.908 120.400 0.003 0.000 2.103 289 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 289 K C 0.440 177.038 176.600 -0.004 0.000 1.052 289 K CA 1.044 57.329 56.287 -0.003 0.000 0.945 289 K CB 0.237 32.733 32.500 -0.007 0.000 0.722 289 K HN 0.013 nan 8.250 nan 0.000 0.443 290 A N 1.592 124.413 122.820 0.003 0.000 2.923 290 A HA 0.301 4.621 4.320 -0.000 0.000 0.343 290 A C -2.235 175.357 177.584 0.013 0.000 1.199 290 A CA -1.316 50.724 52.037 0.004 0.000 0.878 290 A CB 0.451 19.454 19.000 0.005 0.000 1.104 290 A HN -0.055 nan 8.150 nan 0.000 0.483 291 P HA -0.152 nan 4.420 nan 0.000 0.217 291 P C 0.489 177.802 177.300 0.020 0.000 1.148 291 P CA 1.507 64.617 63.100 0.017 0.000 0.828 291 P CB 0.105 31.812 31.700 0.012 0.000 0.783 292 N N -1.633 117.078 118.700 0.019 0.000 2.235 292 N HA 0.110 4.850 4.740 -0.000 0.000 0.209 292 N C -0.078 175.445 175.510 0.022 0.000 1.122 292 N CA -0.289 52.774 53.050 0.021 0.000 0.845 292 N CB -0.322 38.178 38.487 0.022 0.000 1.004 292 N HN 0.034 nan 8.380 nan 0.000 0.499 293 L N 1.950 123.186 121.223 0.021 0.000 2.559 293 L HA -0.005 4.335 4.340 -0.000 0.000 0.274 293 L C 1.113 177.988 176.870 0.009 0.000 1.205 293 L CA 0.771 55.621 54.840 0.017 0.000 0.907 293 L CB 0.493 42.560 42.059 0.014 0.000 1.153 293 L HN 0.288 nan 8.230 nan 0.000 0.490 294 K N 4.536 124.938 120.400 0.004 0.000 2.511 294 K HA 0.343 4.663 4.320 -0.000 0.000 0.209 294 K C -0.090 176.499 176.600 -0.019 0.000 1.301 294 K CA -0.130 56.153 56.287 -0.006 0.000 0.967 294 K CB 0.419 32.922 32.500 0.006 0.000 1.109 294 K HN 0.442 nan 8.250 nan 0.000 0.561 295 I N 2.452 123.020 120.570 -0.003 0.000 2.418 295 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 295 I C -1.590 174.533 176.117 0.009 0.000 1.008 295 I CA -1.321 59.989 61.300 0.017 0.000 1.104 295 I CB 2.091 40.118 38.000 0.045 0.000 1.264 295 I HN 0.019 nan 8.210 nan 0.000 0.438 296 L N 6.644 127.876 121.223 0.015 0.000 2.410 296 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 296 L C -1.087 175.829 176.870 0.076 0.000 0.983 296 L CA -0.199 54.643 54.840 0.005 0.000 0.822 296 L CB 1.910 43.935 42.059 -0.057 0.000 1.285 296 L HN 0.544 nan 8.230 nan 0.000 0.409 297 N N 4.106 122.812 118.700 0.010 0.000 2.479 297 N HA 0.485 5.225 4.740 -0.000 0.000 0.261 297 N C -0.405 175.114 175.510 0.015 0.000 0.979 297 N CA -0.328 52.712 53.050 -0.017 0.000 0.930 297 N CB 0.903 39.209 38.487 -0.301 0.000 1.172 297 N HN 0.748 nan 8.380 nan 0.000 0.499 298 L N 2.070 123.352 121.223 0.098 0.000 3.014 298 L HA 0.271 4.611 4.340 -0.000 0.000 0.263 298 L C 0.358 177.295 176.870 0.110 0.000 1.207 298 L CA -0.285 54.606 54.840 0.085 0.000 1.017 298 L CB 0.116 42.233 42.059 0.096 0.000 1.360 298 L HN 0.513 nan 8.230 nan 0.000 0.560 299 S N -0.404 115.375 115.700 0.133 0.000 2.579 299 S HA 0.378 4.848 4.470 -0.000 0.000 0.275 299 S C 1.262 175.913 174.600 0.086 0.000 1.345 299 S CA 0.276 58.564 58.200 0.147 0.000 1.031 299 S CB 1.133 64.455 63.200 0.203 0.000 0.892 299 S HN 0.477 nan 8.310 nan 0.000 0.529 300 G N 1.658 110.513 108.800 0.091 0.000 2.246 300 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.273 300 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.273 300 G C -0.025 174.912 174.900 0.062 0.000 1.055 300 G CA 0.140 45.279 45.100 0.065 0.000 0.851 300 G HN 0.769 nan 8.290 nan 0.000 0.500 301 N N -0.676 118.071 118.700 0.078 0.000 3.061 301 N HA 0.463 5.203 4.740 -0.000 0.000 0.346 301 N C -0.103 175.463 175.510 0.093 0.000 1.392 301 N CA -0.650 52.450 53.050 0.083 0.000 0.762 301 N CB 0.734 39.273 38.487 0.087 0.000 1.367 301 N HN 0.080 nan 8.380 nan 0.000 0.607 302 E N 1.355 121.625 120.200 0.116 0.000 3.269 302 E HA 0.301 4.651 4.350 -0.000 0.000 0.221 302 E C -0.576 176.111 176.600 0.145 0.000 1.113 302 E CA -0.168 56.302 56.400 0.118 0.000 1.385 302 E CB 0.046 29.813 29.700 0.113 0.000 1.345 302 E HN 0.344 nan 8.360 nan 0.000 0.435 303 L N 1.015 122.316 121.223 0.131 0.000 2.290 303 L HA 0.257 4.597 4.340 -0.000 0.000 0.284 303 L C 1.527 178.468 176.870 0.117 0.000 1.078 303 L CA -0.097 54.822 54.840 0.133 0.000 0.815 303 L CB 1.113 43.249 42.059 0.129 0.000 1.162 303 L HN -0.058 nan 8.230 nan 0.000 0.435 304 K N 0.893 121.358 120.400 0.108 0.000 2.244 304 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 304 K C 0.624 177.265 176.600 0.069 0.000 1.052 304 K CA 0.254 56.588 56.287 0.079 0.000 0.980 304 K CB 0.630 33.167 32.500 0.062 0.000 0.838 304 K HN 0.477 nan 8.250 nan 0.000 0.481 305 S N 0.537 116.284 115.700 0.078 0.000 2.532 305 S HA 0.074 4.544 4.470 -0.000 0.000 0.301 305 S C 0.612 175.274 174.600 0.103 0.000 1.083 305 S CA -0.679 57.561 58.200 0.066 0.000 1.025 305 S CB 1.478 64.707 63.200 0.048 0.000 1.056 305 S HN 0.293 nan 8.310 nan 0.000 0.494 306 E N 3.197 123.469 120.200 0.119 0.000 2.268 306 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 306 E C 1.530 178.202 176.600 0.119 0.000 0.995 306 E CA 0.663 57.173 56.400 0.183 0.000 0.836 306 E CB -0.283 29.592 29.700 0.292 0.000 0.763 306 E HN 0.724 nan 8.360 nan 0.000 0.491 307 R N 0.856 121.403 120.500 0.079 0.000 2.328 307 R HA -0.021 4.319 4.340 -0.000 0.000 0.207 307 R C 1.331 177.662 176.300 0.050 0.000 1.056 307 R CA 0.841 56.972 56.100 0.052 0.000 1.016 307 R CB -0.140 30.180 30.300 0.034 0.000 0.872 307 R HN 0.072 nan 8.270 nan 0.000 0.471 308 E N 1.542 121.783 120.200 0.069 0.000 2.208 308 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 308 E C 2.023 178.666 176.600 0.071 0.000 0.988 308 E CA 0.692 57.131 56.400 0.064 0.000 0.828 308 E CB -0.078 29.668 29.700 0.076 0.000 0.763 308 E HN 0.447 nan 8.360 nan 0.000 0.478 309 L N 1.209 122.487 121.223 0.092 0.000 2.191 309 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 309 L C 1.688 178.574 176.870 0.026 0.000 1.103 309 L CA 0.924 55.831 54.840 0.112 0.000 0.769 309 L CB -0.353 41.789 42.059 0.138 0.000 0.908 309 L HN 0.002 nan 8.230 nan 0.000 0.438 310 D N 0.113 120.507 120.400 -0.009 0.000 2.309 310 D HA -0.131 4.509 4.640 -0.000 0.000 0.212 310 D C 1.809 178.096 176.300 -0.021 0.000 0.968 310 D CA 0.812 54.784 54.000 -0.046 0.000 0.882 310 D CB 0.047 40.828 40.800 -0.030 0.000 0.918 310 D HN 0.246 nan 8.370 nan 0.000 0.503 311 K N 0.683 121.090 120.400 0.012 0.000 2.459 311 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 311 K C 1.726 178.348 176.600 0.036 0.000 1.030 311 K CA 0.199 56.496 56.287 0.017 0.000 1.026 311 K CB 0.473 32.983 32.500 0.017 0.000 0.809 311 K HN 0.411 nan 8.250 nan 0.000 0.504 312 I N -3.702 116.908 120.570 0.067 0.000 3.817 312 I HA 0.235 4.405 4.170 -0.000 0.000 0.325 312 I C 1.189 177.394 176.117 0.146 0.000 1.550 312 I CA -0.484 60.892 61.300 0.126 0.000 1.100 312 I CB 0.454 38.569 38.000 0.191 0.000 1.216 312 I HN -0.257 nan 8.210 nan 0.000 0.481 313 K N 2.097 122.486 120.400 -0.019 0.000 2.173 313 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 313 K C 2.004 178.567 176.600 -0.061 0.000 1.046 313 K CA 1.947 58.124 56.287 -0.184 0.000 0.929 313 K CB -0.192 32.214 32.500 -0.156 0.000 0.720 313 K HN 0.667 nan 8.250 nan 0.000 0.453 314 G N 0.851 109.670 108.800 0.031 0.000 2.509 314 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 314 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 314 G C 0.588 175.556 174.900 0.114 0.000 1.124 314 G CA -0.018 45.115 45.100 0.054 0.000 0.776 314 G HN 0.101 nan 8.290 nan 0.000 0.547 315 L N 1.005 122.351 121.223 0.206 0.000 2.455 315 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 315 L C 0.782 177.795 176.870 0.239 0.000 1.174 315 L CA -0.147 54.813 54.840 0.202 0.000 0.869 315 L CB 0.812 42.989 42.059 0.197 0.000 1.130 315 L HN 0.245 nan 8.230 nan 0.000 0.474 316 K N 4.732 125.212 120.400 0.132 0.000 2.518 316 K HA 0.373 4.693 4.320 -0.000 0.000 0.244 316 K C -0.525 176.118 176.600 0.071 0.000 1.232 316 K CA -0.358 56.000 56.287 0.119 0.000 1.189 316 K CB -0.050 32.494 32.500 0.072 0.000 1.737 316 K HN 0.465 nan 8.250 nan 0.000 0.333 317 L N 2.091 123.341 121.223 0.046 0.000 2.452 317 L HA 0.034 4.374 4.340 -0.000 0.000 0.267 317 L C 1.014 177.853 176.870 -0.051 0.000 1.188 317 L CA -0.135 54.650 54.840 -0.092 0.000 0.821 317 L CB 0.739 42.561 42.059 -0.394 0.000 1.102 317 L HN 0.612 nan 8.230 nan 0.000 0.470 318 E N -0.619 119.548 120.200 -0.054 0.000 2.541 318 E HA 0.129 4.479 4.350 -0.000 0.000 0.219 318 E C -0.104 176.463 176.600 -0.055 0.000 0.922 318 E CA -0.251 56.129 56.400 -0.033 0.000 1.095 318 E CB 0.525 30.218 29.700 -0.011 0.000 1.112 318 E HN 0.518 nan 8.360 nan 0.000 0.516 319 E N 0.600 120.760 120.200 -0.066 0.000 2.260 319 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 319 E C -1.900 174.672 176.600 -0.047 0.000 0.887 319 E CA -0.982 55.390 56.400 -0.047 0.000 0.777 319 E CB 1.404 31.126 29.700 0.036 0.000 1.205 319 E HN 0.114 nan 8.360 nan 0.000 0.414 320 L N 4.380 125.544 121.223 -0.097 0.000 2.409 320 L HA 0.689 5.029 4.340 -0.000 0.000 0.262 320 L C -2.183 174.670 176.870 -0.027 0.000 0.992 320 L CA -0.323 54.491 54.840 -0.043 0.000 0.817 320 L CB 1.481 43.411 42.059 -0.215 0.000 1.350 320 L HN 0.535 nan 8.230 nan 0.000 0.411 321 W N 5.595 126.867 121.300 -0.046 0.000 2.619 321 W HA 0.640 5.300 4.660 -0.000 0.000 0.327 321 W C -0.074 176.472 176.519 0.044 0.000 1.027 321 W CA -0.334 57.016 57.345 0.009 0.000 1.233 321 W CB 1.554 31.014 29.460 0.001 0.000 1.370 321 W HN 0.331 nan 8.180 nan 0.000 0.453 322 L N 1.474 122.865 121.223 0.280 0.000 2.948 322 L HA 0.071 4.411 4.340 -0.000 0.000 0.259 322 L C 0.314 177.334 176.870 0.249 0.000 1.136 322 L CA -0.282 54.712 54.840 0.258 0.000 0.959 322 L CB 0.023 42.252 42.059 0.283 0.000 1.370 322 L HN 0.395 nan 8.230 nan 0.000 0.552 323 D N 0.532 121.081 120.400 0.248 0.000 2.515 323 D HA 0.212 4.852 4.640 -0.000 0.000 0.232 323 D C 1.274 177.666 176.300 0.154 0.000 1.157 323 D CA 1.068 55.173 54.000 0.176 0.000 0.871 323 D CB 0.462 41.366 40.800 0.172 0.000 1.200 323 D HN 0.242 nan 8.370 nan 0.000 0.466 324 G N 1.414 110.278 108.800 0.108 0.000 2.194 324 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 324 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 324 G C -0.123 174.830 174.900 0.088 0.000 0.987 324 G CA -0.121 45.034 45.100 0.091 0.000 0.635 324 G HN 0.711 nan 8.290 nan 0.000 0.520 325 N N 0.658 119.422 118.700 0.106 0.000 2.399 325 N HA 0.434 5.174 4.740 -0.000 0.000 0.295 325 N C 1.506 177.073 175.510 0.095 0.000 1.048 325 N CA 0.365 53.480 53.050 0.108 0.000 0.886 325 N CB 1.644 40.216 38.487 0.140 0.000 1.185 325 N HN 0.332 nan 8.380 nan 0.000 0.487 326 S N 1.498 117.244 115.700 0.076 0.000 2.440 326 S HA -0.219 4.251 4.470 -0.000 0.000 0.240 326 S C 1.911 176.549 174.600 0.064 0.000 1.014 326 S CA 0.960 59.193 58.200 0.056 0.000 0.980 326 S CB -0.456 62.769 63.200 0.042 0.000 0.775 326 S HN 0.610 nan 8.310 nan 0.000 0.499 327 L N 0.445 121.731 121.223 0.104 0.000 2.187 327 L HA 0.056 4.396 4.340 -0.000 0.000 0.213 327 L C 2.268 179.250 176.870 0.186 0.000 1.100 327 L CA 0.774 55.693 54.840 0.132 0.000 0.765 327 L CB -1.770 40.409 42.059 0.200 0.000 0.904 327 L HN 0.326 nan 8.230 nan 0.000 0.437 328 C N 0.764 120.168 119.300 0.174 0.000 2.435 328 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 328 C C 2.161 177.210 174.990 0.098 0.000 1.321 328 C CA 0.716 59.815 59.018 0.134 0.000 1.752 328 C CB -1.149 26.565 27.740 -0.044 0.000 1.959 328 C HN 0.616 nan 8.230 nan 0.000 0.500 329 D N 0.458 120.878 120.400 0.034 0.000 2.378 329 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 329 D C 1.895 178.170 176.300 -0.042 0.000 0.980 329 D CA 0.926 54.927 54.000 0.000 0.000 0.907 329 D CB -0.548 40.249 40.800 -0.006 0.000 0.899 329 D HN 0.441 nan 8.370 nan 0.000 0.527 330 T N 0.237 114.723 114.554 -0.113 0.000 2.915 330 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 330 T C 0.479 174.874 174.700 -0.509 0.000 1.071 330 T CA 0.606 62.488 62.100 -0.363 0.000 1.132 330 T CB 0.010 68.523 68.868 -0.591 0.000 0.878 330 T HN 0.031 nan 8.240 nan 0.000 0.479 331 F N -0.089 119.871 119.950 0.016 0.000 2.470 331 F HA 0.513 5.040 4.527 -0.000 0.000 0.329 331 F C 1.307 177.104 175.800 -0.005 0.000 1.072 331 F CA -1.234 56.781 58.000 0.026 0.000 0.989 331 F CB 1.212 40.256 39.000 0.074 0.000 1.193 331 F HN -0.411 nan 8.300 nan 0.000 0.481 332 R N 0.159 120.773 120.500 0.191 0.000 2.300 332 R HA 0.114 4.454 4.340 -0.000 0.000 0.199 332 R C -0.970 175.379 176.300 0.083 0.000 0.920 332 R CA 0.369 56.527 56.100 0.097 0.000 1.046 332 R CB -0.179 30.160 30.300 0.065 0.000 0.984 332 R HN 0.785 nan 8.270 nan 0.000 0.493 333 D N -2.405 118.062 120.400 0.112 0.000 2.683 333 D HA -0.006 4.634 4.640 -0.000 0.000 0.246 333 D C 0.259 176.594 176.300 0.058 0.000 1.238 333 D CA -0.685 53.351 54.000 0.059 0.000 0.759 333 D CB 0.597 41.426 40.800 0.047 0.000 1.349 333 D HN -0.382 nan 8.370 nan 0.000 0.426 334 Q N 0.622 120.436 119.800 0.024 0.000 2.112 334 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 334 Q C 1.698 177.726 176.000 0.048 0.000 0.987 334 Q CA 1.920 57.754 55.803 0.052 0.000 0.858 334 Q CB -0.385 28.364 28.738 0.018 0.000 0.905 334 Q HN 0.624 nan 8.270 nan 0.000 0.420 335 S N 0.632 116.347 115.700 0.025 0.000 2.389 335 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 335 S C 2.095 176.697 174.600 0.005 0.000 1.048 335 S CA 2.098 60.306 58.200 0.013 0.000 1.117 335 S CB -0.780 62.433 63.200 0.021 0.000 1.020 335 S HN 0.460 nan 8.310 nan 0.000 0.430 336 T N 0.908 115.485 114.554 0.038 0.000 2.720 336 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 336 T C 1.575 176.195 174.700 -0.134 0.000 1.037 336 T CA 1.638 63.771 62.100 0.056 0.000 1.144 336 T CB -0.532 68.466 68.868 0.217 0.000 0.864 336 T HN 0.453 nan 8.240 nan 0.000 0.444 337 Y N 1.794 121.813 120.300 -0.468 0.000 2.097 337 Y HA -0.129 4.421 4.550 -0.000 0.000 0.282 337 Y C 2.054 177.654 175.900 -0.500 0.000 1.152 337 Y CA 0.836 58.384 58.100 -0.920 0.000 1.136 337 Y CB -0.678 37.443 38.460 -0.565 0.000 0.975 337 Y HN 0.196 nan 8.280 nan 0.000 0.498 338 I N -0.681 119.719 120.570 -0.284 0.000 2.286 338 I HA -0.346 3.824 4.170 -0.000 0.000 0.248 338 I C 2.378 178.370 176.117 -0.210 0.000 1.115 338 I CA 1.507 62.639 61.300 -0.281 0.000 1.392 338 I CB -0.582 37.343 38.000 -0.126 0.000 1.065 338 I HN 0.157 nan 8.210 nan 0.000 0.418 339 S N 1.109 116.724 115.700 -0.142 0.000 2.353 339 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 339 S C 2.326 176.873 174.600 -0.087 0.000 1.035 339 S CA 1.413 59.566 58.200 -0.078 0.000 1.025 339 S CB -0.533 62.650 63.200 -0.028 0.000 0.902 339 S HN 0.556 nan 8.310 nan 0.000 0.440 340 A N 1.214 123.962 122.820 -0.119 0.000 1.883 340 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 340 A C 2.103 179.629 177.584 -0.097 0.000 1.186 340 A CA 1.501 53.504 52.037 -0.057 0.000 0.624 340 A CB -0.702 18.310 19.000 0.020 0.000 0.822 340 A HN 0.399 nan 8.150 nan 0.000 0.444 341 I N -1.020 119.423 120.570 -0.211 0.000 2.252 341 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 341 I C 2.422 178.527 176.117 -0.020 0.000 1.102 341 I CA 1.434 62.659 61.300 -0.124 0.000 1.385 341 I CB -0.308 37.527 38.000 -0.276 0.000 1.064 341 I HN 0.239 nan 8.210 nan 0.000 0.414 342 R N 0.471 120.935 120.500 -0.060 0.000 2.237 342 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 342 R C 2.078 178.360 176.300 -0.030 0.000 1.080 342 R CA 0.854 56.948 56.100 -0.010 0.000 0.995 342 R CB -0.233 30.051 30.300 -0.026 0.000 0.875 342 R HN 0.405 nan 8.270 nan 0.000 0.462 343 E N -0.563 119.601 120.200 -0.060 0.000 2.268 343 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 343 E C 1.294 177.812 176.600 -0.136 0.000 0.995 343 E CA 0.860 57.218 56.400 -0.070 0.000 0.836 343 E CB 0.243 29.912 29.700 -0.051 0.000 0.763 343 E HN 0.159 nan 8.360 nan 0.000 0.491 344 R N -1.192 119.166 120.500 -0.237 0.000 2.167 344 R HA 0.156 4.496 4.340 -0.000 0.000 0.201 344 R C -0.092 175.782 176.300 -0.710 0.000 1.024 344 R CA 0.540 56.322 56.100 -0.529 0.000 1.053 344 R CB 0.489 30.311 30.300 -0.797 0.000 0.987 344 R HN -0.024 nan 8.270 nan 0.000 0.493 345 F N 0.222 120.155 119.950 -0.029 0.000 2.453 345 F HA 0.373 4.900 4.527 0.000 0.000 0.358 345 F C -1.818 173.965 175.800 -0.029 0.000 1.129 345 F CA -2.451 55.533 58.000 -0.025 0.000 1.200 345 F CB 1.837 40.819 39.000 -0.030 0.000 1.431 345 F HN -0.155 nan 8.300 nan 0.000 0.503 346 P HA -0.198 nan 4.420 nan 0.000 0.216 346 P C 0.647 177.979 177.300 0.054 0.000 1.150 346 P CA 1.611 64.741 63.100 0.049 0.000 0.843 346 P CB 0.171 31.888 31.700 0.028 0.000 0.787 347 K N -0.927 119.514 120.400 0.068 0.000 2.596 347 K HA 0.136 4.456 4.320 -0.000 0.000 0.211 347 K C 0.104 176.726 176.600 0.036 0.000 1.046 347 K CA -0.534 55.779 56.287 0.044 0.000 1.202 347 K CB -0.379 32.145 32.500 0.040 0.000 0.925 347 K HN 0.081 nan 8.250 nan 0.000 0.486 348 L N 1.160 122.410 121.223 0.045 0.000 2.453 348 L HA 0.019 4.359 4.340 -0.000 0.000 0.272 348 L C 0.678 177.537 176.870 -0.018 0.000 1.182 348 L CA 0.560 55.404 54.840 0.007 0.000 0.858 348 L CB 0.519 42.585 42.059 0.011 0.000 1.120 348 L HN 0.170 nan 8.230 nan 0.000 0.474 349 L N 3.544 124.746 121.223 -0.035 0.000 2.609 349 L HA 0.358 4.698 4.340 -0.000 0.000 0.230 349 L C 0.705 177.542 176.870 -0.056 0.000 1.064 349 L CA -0.112 54.707 54.840 -0.035 0.000 0.873 349 L CB 0.012 42.057 42.059 -0.024 0.000 1.139 349 L HN 0.499 nan 8.230 nan 0.000 0.490 350 R N 0.803 121.251 120.500 -0.085 0.000 2.628 350 R HA 0.614 4.954 4.340 -0.000 0.000 0.288 350 R C -1.824 174.347 176.300 -0.215 0.000 0.980 350 R CA -0.723 55.294 56.100 -0.137 0.000 0.891 350 R CB 2.985 33.201 30.300 -0.140 0.000 1.188 350 R HN -0.161 nan 8.270 nan 0.000 0.450 351 L N 3.576 124.647 121.223 -0.254 0.000 2.446 351 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 351 L C -1.045 175.597 176.870 -0.380 0.000 0.975 351 L CA 0.098 54.761 54.840 -0.296 0.000 0.848 351 L CB 1.335 43.288 42.059 -0.176 0.000 1.225 351 L HN 0.707 nan 8.230 nan 0.000 0.410 352 D N 4.108 124.047 120.400 -0.769 0.000 3.017 352 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 352 D C 1.011 176.550 176.300 -1.270 0.000 1.141 352 D CA 1.532 55.014 54.000 -0.863 0.000 0.848 352 D CB -1.217 39.501 40.800 -0.137 0.000 1.102 352 D HN 1.294 nan 8.370 nan 0.000 0.427 353 G N -0.858 106.960 108.800 -1.636 0.000 2.217 353 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 353 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 353 G C 0.146 174.627 174.900 -0.698 0.000 0.990 353 G CA 0.376 44.854 45.100 -1.036 0.000 0.627 353 G HN 0.588 nan 8.290 nan 0.000 0.522 354 H N 0.965 119.850 119.070 -0.308 0.000 2.479 354 H HA 0.553 5.109 4.556 -0.000 0.000 0.335 354 H C -0.220 175.022 175.328 -0.143 0.000 1.142 354 H CA -0.406 55.543 56.048 -0.165 0.000 1.234 354 H CB 1.294 30.981 29.762 -0.125 0.000 1.503 354 H HN 0.319 nan 8.280 nan 0.000 0.510 355 E N 1.863 122.081 120.200 0.031 0.000 2.259 355 E HA 0.226 4.576 4.350 -0.000 0.000 0.281 355 E C -0.113 176.485 176.600 -0.003 0.000 1.037 355 E CA -0.280 56.117 56.400 -0.006 0.000 0.854 355 E CB 0.753 30.453 29.700 -0.000 0.000 1.051 355 E HN 0.263 nan 8.360 nan 0.000 0.409 356 L N 4.561 125.770 121.223 -0.023 0.000 2.379 356 L HA 0.436 4.776 4.340 -0.000 0.000 0.269 356 L C -1.923 174.935 176.870 -0.019 0.000 1.084 356 L CA -2.242 52.583 54.840 -0.025 0.000 0.802 356 L CB 0.606 42.641 42.059 -0.040 0.000 1.175 356 L HN 0.338 nan 8.230 nan 0.000 0.448 357 P HA 0.176 nan 4.420 nan 0.000 0.271 357 P C -2.409 174.884 177.300 -0.013 0.000 1.216 357 P CA -0.840 62.252 63.100 -0.014 0.000 0.771 357 P CB -0.041 31.652 31.700 -0.012 0.000 0.864 358 P HA 0.027 nan 4.420 nan 0.000 0.264 358 P C -2.271 175.022 177.300 -0.011 0.000 1.179 358 P CA -0.392 62.700 63.100 -0.014 0.000 0.763 358 P CB -0.809 30.881 31.700 -0.017 0.000 0.806 359 P HA 0.126 nan 4.420 nan 0.000 0.267 359 P C -0.409 176.884 177.300 -0.011 0.000 1.209 359 P CA 0.383 63.483 63.100 0.001 0.000 0.763 359 P CB 0.215 31.918 31.700 0.006 0.000 0.816 360 I N 2.715 123.287 120.570 0.003 0.000 2.291 360 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 360 I C 0.545 176.631 176.117 -0.051 0.000 1.064 360 I CA -0.381 60.890 61.300 -0.048 0.000 1.269 360 I CB 0.663 38.658 38.000 -0.008 0.000 1.418 360 I HN 0.308 nan 8.210 nan 0.000 0.485 361 A N 7.399 130.134 122.820 -0.142 0.000 2.305 361 A HA 0.812 5.132 4.320 -0.000 0.000 0.322 361 A C -0.955 176.473 177.584 -0.260 0.000 1.187 361 A CA -0.287 51.699 52.037 -0.084 0.000 0.825 361 A CB 0.424 19.409 19.000 -0.025 0.000 1.164 361 A HN 0.527 nan 8.150 nan 0.000 0.498 362 F N 1.646 121.593 119.950 -0.005 0.000 2.482 362 F HA 0.507 5.034 4.527 0.000 0.000 0.331 362 F C 0.932 176.729 175.800 -0.004 0.000 1.115 362 F CA -0.019 57.978 58.000 -0.004 0.000 0.955 362 F CB 1.914 40.911 39.000 -0.004 0.000 1.136 362 F HN 0.774 nan 8.300 nan 0.000 0.452 363 D N 0.739 121.233 120.400 0.157 0.000 2.034 363 D HA -0.205 4.435 4.640 -0.000 0.000 0.191 363 D C 1.307 177.634 176.300 0.044 0.000 1.386 363 D CA 1.173 55.224 54.000 0.085 0.000 1.458 363 D CB -0.681 40.163 40.800 0.073 0.000 1.379 363 D HN 0.374 nan 8.370 nan 0.000 0.579 364 V N 1.558 121.492 119.914 0.033 0.000 3.026 364 V HA -0.151 3.969 4.120 -0.000 0.000 0.265 364 V C 2.014 178.100 176.094 -0.012 0.000 1.121 364 V CA 2.173 64.475 62.300 0.004 0.000 1.142 364 V CB -0.356 31.460 31.823 -0.011 0.000 0.730 364 V HN 0.214 nan 8.190 nan 0.000 0.503 365 E N 0.505 120.696 120.200 -0.014 0.000 2.492 365 E HA -0.160 4.190 4.350 -0.000 0.000 0.204 365 E C 1.667 178.263 176.600 -0.007 0.000 1.073 365 E CA 1.204 57.592 56.400 -0.020 0.000 0.887 365 E CB -0.119 29.575 29.700 -0.010 0.000 0.813 365 E HN 0.668 nan 8.360 nan 0.000 0.562 366 A N -0.215 122.604 122.820 -0.000 0.000 1.938 366 A HA 0.266 4.586 4.320 -0.000 0.000 0.207 366 A C -0.953 176.630 177.584 -0.001 0.000 1.292 366 A CA -0.178 51.860 52.037 0.002 0.000 0.700 366 A CB -1.074 17.932 19.000 0.009 0.000 0.947 366 A HN 0.244 nan 8.150 nan 0.000 0.476 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 367 P CB 0.000 31.700 31.700 0.001 0.000 0.726