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 1koo_1_B DATA FIRST_RESID 203 DATA SEQUENCE ELKPEQVEQL KLIMSKRYDG SQQALDLKGL RSDPDLVAQN IDVVLNRRSS 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 0.000 176.602 176.600 0.003 0.000 1.382 203 E CA 0.000 56.402 56.400 0.004 0.000 0.976 203 E CB 0.000 29.704 29.700 0.006 0.000 0.812 204 L N 1.154 122.378 121.223 0.001 0.000 2.912 204 L HA 0.421 4.761 4.340 -0.000 0.000 0.240 204 L C 0.486 177.355 176.870 -0.001 0.000 1.262 204 L CA -0.763 54.077 54.840 0.000 0.000 1.058 204 L CB -0.488 41.570 42.059 -0.001 0.000 1.383 204 L HN 0.012 nan 8.230 nan 0.000 0.512 205 K N -0.387 120.012 120.400 -0.000 0.000 2.407 205 K HA -0.233 4.087 4.320 -0.000 0.000 0.244 205 K C -1.702 174.897 176.600 -0.002 0.000 1.067 205 K CA 0.317 56.604 56.287 -0.001 0.000 1.124 205 K CB -0.436 32.064 32.500 -0.000 0.000 0.704 205 K HN 0.045 nan 8.250 nan 0.000 0.432 206 P HA -0.418 nan 4.420 nan 0.000 0.233 206 P C 1.087 178.384 177.300 -0.004 0.000 0.771 206 P CA 2.062 65.160 63.100 -0.003 0.000 1.081 206 P CB -0.128 31.570 31.700 -0.003 0.000 0.741 207 E N -0.172 120.025 120.200 -0.004 0.000 2.048 207 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 207 E C 1.950 178.547 176.600 -0.005 0.000 1.021 207 E CA 2.051 58.449 56.400 -0.004 0.000 0.825 207 E CB -1.049 28.649 29.700 -0.004 0.000 0.756 207 E HN 0.324 nan 8.360 nan 0.000 0.454 208 Q N -0.425 119.373 119.800 -0.004 0.000 2.191 208 Q HA -0.292 4.048 4.340 -0.000 0.000 0.220 208 Q C 2.271 178.267 176.000 -0.006 0.000 1.076 208 Q CA 3.254 59.055 55.803 -0.004 0.000 0.945 208 Q CB -0.842 27.894 28.738 -0.003 0.000 1.081 208 Q HN 0.341 nan 8.270 nan 0.000 0.460 209 V N 1.023 120.932 119.914 -0.007 0.000 2.439 209 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 209 V C 2.266 178.353 176.094 -0.012 0.000 1.074 209 V CA 2.107 64.401 62.300 -0.010 0.000 1.076 209 V CB -0.837 30.979 31.823 -0.011 0.000 0.664 209 V HN 0.375 nan 8.190 nan 0.000 0.461 210 E N 0.546 120.740 120.200 -0.010 0.000 2.049 210 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 210 E C 2.290 178.883 176.600 -0.011 0.000 1.007 210 E CA 2.233 58.627 56.400 -0.011 0.000 0.809 210 E CB -0.164 29.531 29.700 -0.009 0.000 0.749 210 E HN 0.666 nan 8.360 nan 0.000 0.450 211 Q N 0.403 120.198 119.800 -0.008 0.000 2.119 211 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 211 Q C 2.212 178.207 176.000 -0.009 0.000 0.972 211 Q CA 0.989 56.788 55.803 -0.007 0.000 0.847 211 Q CB -0.639 28.096 28.738 -0.005 0.000 0.903 211 Q HN 0.292 nan 8.270 nan 0.000 0.433 212 L N 1.246 122.463 121.223 -0.010 0.000 2.012 212 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 212 L C 1.998 178.858 176.870 -0.017 0.000 1.073 212 L CA 2.676 57.509 54.840 -0.012 0.000 0.748 212 L CB -0.838 41.214 42.059 -0.012 0.000 0.891 212 L HN 0.429 nan 8.230 nan 0.000 0.431 213 K N -1.244 119.144 120.400 -0.021 0.000 2.283 213 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 213 K C 1.844 178.428 176.600 -0.027 0.000 1.048 213 K CA 1.473 57.742 56.287 -0.030 0.000 0.948 213 K CB -0.563 31.917 32.500 -0.032 0.000 0.742 213 K HN 0.320 nan 8.250 nan 0.000 0.458 214 L N 0.868 122.081 121.223 -0.017 0.000 2.418 214 L HA 0.129 4.469 4.340 -0.000 0.000 0.218 214 L C 1.619 178.485 176.870 -0.006 0.000 1.125 214 L CA 0.912 55.745 54.840 -0.012 0.000 0.835 214 L CB -0.096 41.958 42.059 -0.009 0.000 0.953 214 L HN 0.225 nan 8.230 nan 0.000 0.454 215 I N -1.303 119.263 120.570 -0.007 0.000 2.429 215 I HA -0.108 4.062 4.170 -0.000 0.000 0.247 215 I C 2.333 178.451 176.117 0.001 0.000 1.099 215 I CA 0.874 62.173 61.300 -0.002 0.000 1.422 215 I CB -0.759 37.239 38.000 -0.003 0.000 1.112 215 I HN 0.222 nan 8.210 nan 0.000 0.430 216 M N 1.070 120.665 119.600 -0.008 0.000 2.180 216 M HA -0.280 4.200 4.480 -0.000 0.000 0.260 216 M C 2.599 178.899 176.300 -0.001 0.000 1.071 216 M CA 2.676 57.969 55.300 -0.012 0.000 1.096 216 M CB -0.900 31.677 32.600 -0.040 0.000 1.276 216 M HN 0.347 nan 8.290 nan 0.000 0.426 217 S N 0.293 115.979 115.700 -0.024 0.000 2.414 217 S HA -0.298 4.172 4.470 -0.000 0.000 0.241 217 S C 1.818 176.450 174.600 0.053 0.000 1.079 217 S CA 2.209 60.402 58.200 -0.012 0.000 1.087 217 S CB -0.543 62.648 63.200 -0.015 0.000 0.927 217 S HN 0.320 nan 8.310 nan 0.000 0.456 218 K N 1.494 121.919 120.400 0.042 0.000 2.044 218 K HA 0.143 4.463 4.320 -0.000 0.000 0.204 218 K C 1.681 178.321 176.600 0.066 0.000 1.049 218 K CA 0.806 57.121 56.287 0.047 0.000 0.945 218 K CB -0.205 32.310 32.500 0.024 0.000 0.724 218 K HN 0.444 nan 8.250 nan 0.000 0.440 219 R N 0.113 120.651 120.500 0.064 0.000 4.054 219 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 219 R C -0.467 175.912 176.300 0.133 0.000 1.902 219 R CA -0.017 56.122 56.100 0.064 0.000 1.590 219 R CB -0.448 29.875 30.300 0.038 0.000 1.245 219 R HN 0.154 nan 8.270 nan 0.000 0.647 220 Y N -0.248 120.039 120.300 -0.022 0.000 2.773 220 Y HA 0.428 4.978 4.550 -0.000 0.000 0.323 220 Y C -1.167 174.720 175.900 -0.022 0.000 1.183 220 Y CA -1.916 56.170 58.100 -0.023 0.000 1.144 220 Y CB 2.114 40.562 38.460 -0.019 0.000 1.340 220 Y HN 0.069 nan 8.280 nan 0.000 0.531 221 D N -0.909 118.907 120.400 -0.974 0.000 2.655 221 D HA 0.435 5.075 4.640 -0.000 0.000 0.229 221 D C 0.112 175.886 176.300 -0.876 0.000 1.229 221 D CA 0.065 53.672 54.000 -0.654 0.000 0.807 221 D CB 1.566 42.132 40.800 -0.391 0.000 1.514 221 D HN 0.744 nan 8.370 nan 0.000 0.444 222 G N 0.333 108.915 108.800 -0.363 0.000 2.572 222 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 222 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 222 G C 1.435 176.241 174.900 -0.156 0.000 1.246 222 G CA 0.962 45.949 45.100 -0.189 0.000 0.835 222 G HN 0.637 nan 8.290 nan 0.000 0.551 223 S N 0.312 115.942 115.700 -0.117 0.000 2.392 223 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 223 S C 2.034 176.580 174.600 -0.091 0.000 1.041 223 S CA 1.942 60.093 58.200 -0.082 0.000 1.026 223 S CB -0.312 62.847 63.200 -0.068 0.000 0.845 223 S HN 0.367 nan 8.310 nan 0.000 0.465 224 Q N 0.363 120.076 119.800 -0.145 0.000 2.396 224 Q HA 0.207 4.547 4.340 -0.000 0.000 0.209 224 Q C 0.150 176.065 176.000 -0.140 0.000 0.906 224 Q CA 0.327 56.052 55.803 -0.130 0.000 0.927 224 Q CB -0.453 28.201 28.738 -0.141 0.000 1.069 224 Q HN 0.810 nan 8.270 nan 0.000 0.523 225 Q N -0.088 119.571 119.800 -0.235 0.000 2.423 225 Q HA -0.185 4.155 4.340 -0.000 0.000 0.332 225 Q C -0.575 175.417 176.000 -0.014 0.000 1.355 225 Q CA 0.721 56.460 55.803 -0.108 0.000 0.947 225 Q CB -1.935 26.854 28.738 0.086 0.000 1.189 225 Q HN 0.363 nan 8.270 nan 0.000 0.418 226 A N 0.553 123.230 122.820 -0.238 0.000 2.318 226 A HA 0.720 5.040 4.320 -0.000 0.000 0.317 226 A C -0.910 176.713 177.584 0.066 0.000 1.159 226 A CA -0.694 51.314 52.037 -0.048 0.000 0.799 226 A CB 1.160 20.102 19.000 -0.097 0.000 1.194 226 A HN 0.263 nan 8.150 nan 0.000 0.479 227 L N 3.094 124.421 121.223 0.172 0.000 2.264 227 L HA 0.343 4.683 4.340 -0.000 0.000 0.287 227 L C -0.217 176.684 176.870 0.051 0.000 1.039 227 L CA -0.145 54.803 54.840 0.181 0.000 0.829 227 L CB 0.928 43.072 42.059 0.141 0.000 1.211 227 L HN 0.732 nan 8.230 nan 0.000 0.427 228 D N 5.523 125.938 120.400 0.026 0.000 2.277 228 D HA 0.192 4.832 4.640 -0.000 0.000 0.249 228 D C -0.083 176.211 176.300 -0.011 0.000 1.134 228 D CA -0.170 53.818 54.000 -0.019 0.000 0.863 228 D CB 1.024 41.803 40.800 -0.035 0.000 1.143 228 D HN 0.686 nan 8.370 nan 0.000 0.458 229 L N 3.645 124.853 121.223 -0.025 0.000 3.439 229 L HA 0.173 4.513 4.340 -0.000 0.000 0.313 229 L C 0.702 177.558 176.870 -0.024 0.000 1.292 229 L CA -0.511 54.318 54.840 -0.018 0.000 1.020 229 L CB 0.278 42.330 42.059 -0.012 0.000 1.424 229 L HN 0.285 nan 8.230 nan 0.000 0.612 230 K N 1.915 122.292 120.400 -0.038 0.000 2.453 230 K HA 0.225 4.545 4.320 -0.000 0.000 0.280 230 K C 0.993 177.581 176.600 -0.021 0.000 1.045 230 K CA 0.986 57.250 56.287 -0.038 0.000 1.059 230 K CB 0.345 32.812 32.500 -0.057 0.000 0.901 230 K HN 0.256 nan 8.250 nan 0.000 0.475 231 G N 4.354 113.147 108.800 -0.011 0.000 2.351 231 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.297 231 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.297 231 G C 0.176 175.075 174.900 -0.003 0.000 1.054 231 G CA 0.111 45.209 45.100 -0.004 0.000 1.123 231 G HN 0.640 nan 8.290 nan 0.000 0.512 232 L N -0.388 120.834 121.223 -0.002 0.000 2.376 232 L HA 0.233 4.573 4.340 -0.000 0.000 0.219 232 L C 2.595 179.466 176.870 0.002 0.000 1.133 232 L CA 2.153 56.992 54.840 -0.001 0.000 0.816 232 L CB -0.192 41.866 42.059 -0.003 0.000 0.933 232 L HN 0.511 nan 8.230 nan 0.000 0.449 233 R N -1.445 119.058 120.500 0.005 0.000 2.200 233 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 233 R C 0.411 176.715 176.300 0.006 0.000 1.033 233 R CA 0.449 56.554 56.100 0.008 0.000 1.000 233 R CB 0.204 30.512 30.300 0.013 0.000 0.906 233 R HN 0.261 nan 8.270 nan 0.000 0.462 234 S N 1.313 117.016 115.700 0.005 0.000 3.363 234 S HA 0.077 4.546 4.470 -0.000 0.000 0.267 234 S C -1.005 173.596 174.600 0.001 0.000 1.288 234 S CA -0.440 57.762 58.200 0.003 0.000 0.948 234 S CB 0.820 64.022 63.200 0.003 0.000 1.397 234 S HN 0.138 nan 8.310 nan 0.000 0.493 235 D N 2.453 122.854 120.400 0.002 0.000 2.453 235 D HA 0.405 5.045 4.640 -0.000 0.000 0.238 235 D C -1.860 174.440 176.300 0.001 0.000 1.088 235 D CA -2.317 51.683 54.000 0.001 0.000 0.854 235 D CB 1.387 42.188 40.800 0.001 0.000 1.076 235 D HN 0.028 nan 8.370 nan 0.000 0.533 236 P HA -0.176 nan 4.420 nan 0.000 0.219 236 P C 0.307 177.607 177.300 0.001 0.000 1.153 236 P CA 1.243 64.344 63.100 0.000 0.000 0.865 236 P CB 0.298 31.998 31.700 -0.000 0.000 0.788 237 D N -2.424 117.976 120.400 0.001 0.000 2.388 237 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 237 D C 1.396 177.696 176.300 0.001 0.000 1.035 237 D CA 0.397 54.398 54.000 0.001 0.000 0.875 237 D CB -0.030 40.770 40.800 0.001 0.000 0.984 237 D HN 0.115 nan 8.370 nan 0.000 0.508 238 L N 0.589 121.813 121.223 0.001 0.000 2.607 238 L HA 0.093 4.433 4.340 -0.000 0.000 0.228 238 L C 1.836 178.707 176.870 0.002 0.000 1.123 238 L CA 0.482 55.323 54.840 0.001 0.000 0.890 238 L CB 0.449 42.509 42.059 0.001 0.000 1.103 238 L HN -0.177 nan 8.230 nan 0.000 0.468 239 V N -1.129 118.786 119.914 0.002 0.000 2.391 239 V HA 0.019 4.139 4.120 -0.000 0.000 0.237 239 V C 2.455 178.550 176.094 0.002 0.000 1.046 239 V CA 1.198 63.500 62.300 0.002 0.000 1.053 239 V CB -0.433 31.391 31.823 0.002 0.000 0.704 239 V HN 0.366 nan 8.190 nan 0.000 0.475 240 A N -0.336 122.485 122.820 0.001 0.000 1.859 240 A HA -0.371 3.949 4.320 -0.000 0.000 0.218 240 A C 2.170 179.755 177.584 0.001 0.000 1.209 240 A CA 2.713 54.751 52.037 0.001 0.000 0.639 240 A CB -0.794 18.207 19.000 0.001 0.000 0.835 240 A HN 0.591 nan 8.150 nan 0.000 0.450 241 Q N -1.385 118.415 119.800 0.001 0.000 2.369 241 Q HA -0.095 4.244 4.340 -0.000 0.000 0.206 241 Q C -0.599 175.401 176.000 0.001 0.000 0.963 241 Q CA 0.694 56.497 55.803 0.001 0.000 0.894 241 Q CB 0.059 28.797 28.738 0.000 0.000 0.965 241 Q HN 0.631 nan 8.270 nan 0.000 0.475 242 N N 0.304 119.005 118.700 0.002 0.000 2.688 242 N HA -0.175 4.565 4.740 -0.000 0.000 0.261 242 N C -1.583 173.929 175.510 0.002 0.000 1.116 242 N CA 0.842 53.894 53.050 0.002 0.000 0.689 242 N CB -1.231 37.257 38.487 0.002 0.000 0.882 242 N HN 0.319 nan 8.380 nan 0.000 0.554 243 I N 0.616 121.187 120.570 0.002 0.000 2.382 243 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 243 I C 0.262 176.381 176.117 0.003 0.000 1.007 243 I CA -0.612 60.689 61.300 0.002 0.000 1.142 243 I CB 1.353 39.354 38.000 0.001 0.000 1.289 243 I HN -0.029 nan 8.210 nan 0.000 0.453 244 D N 6.866 127.269 120.400 0.004 0.000 2.346 244 D HA 0.114 4.753 4.640 -0.000 0.000 0.267 244 D C -0.597 175.707 176.300 0.006 0.000 1.320 244 D CA 0.470 54.473 54.000 0.006 0.000 0.951 244 D CB 1.032 41.837 40.800 0.007 0.000 1.079 244 D HN 0.078 nan 8.370 nan 0.000 0.509 245 V N 4.020 123.937 119.914 0.006 0.000 2.357 245 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 245 V C 0.438 176.537 176.094 0.008 0.000 1.015 245 V CA -0.797 61.507 62.300 0.005 0.000 0.827 245 V CB 1.903 33.727 31.823 0.002 0.000 1.018 245 V HN 0.150 nan 8.190 nan 0.000 0.432 246 V N 6.044 125.965 119.914 0.012 0.000 2.162 246 V HA 0.105 4.225 4.120 -0.000 0.000 0.255 246 V C 1.615 177.717 176.094 0.012 0.000 1.304 246 V CA -0.002 62.309 62.300 0.019 0.000 1.198 246 V CB 0.731 32.572 31.823 0.029 0.000 1.333 246 V HN 0.815 nan 8.190 nan 0.000 0.493 247 L N 4.729 125.955 121.223 0.005 0.000 2.123 247 L HA -0.200 4.140 4.340 -0.000 0.000 0.217 247 L C 1.516 178.377 176.870 -0.015 0.000 1.081 247 L CA 2.514 57.351 54.840 -0.005 0.000 0.772 247 L CB -0.429 41.627 42.059 -0.005 0.000 0.890 247 L HN 0.894 nan 8.230 nan 0.000 0.437 248 N N 0.183 118.881 118.700 -0.003 0.000 3.210 248 N HA 0.168 4.908 4.740 -0.000 0.000 0.314 248 N C -0.042 175.462 175.510 -0.010 0.000 1.291 248 N CA -0.093 52.945 53.050 -0.019 0.000 1.202 248 N CB 0.065 38.581 38.487 0.047 0.000 1.475 248 N HN 0.302 nan 8.380 nan 0.000 0.554 249 R N -0.156 120.325 120.500 -0.031 0.000 2.629 249 R HA 0.229 4.569 4.340 -0.000 0.000 0.266 249 R C 0.488 176.770 176.300 -0.029 0.000 1.051 249 R CA -0.882 55.212 56.100 -0.010 0.000 0.895 249 R CB 1.172 31.483 30.300 0.018 0.000 1.246 249 R HN 0.177 nan 8.270 nan 0.000 0.459 250 R N 1.011 121.498 120.500 -0.022 0.000 2.097 250 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 250 R C 1.619 177.911 176.300 -0.014 0.000 1.135 250 R CA 2.821 58.907 56.100 -0.022 0.000 0.934 250 R CB -0.363 29.932 30.300 -0.009 0.000 0.846 250 R HN 0.763 nan 8.270 nan 0.000 0.431 251 S N -0.187 115.510 115.700 -0.004 0.000 2.372 251 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 251 S C 2.008 176.604 174.600 -0.007 0.000 1.044 251 S CA 1.859 60.057 58.200 -0.003 0.000 1.050 251 S CB -0.614 62.587 63.200 0.002 0.000 0.901 251 S HN 0.391 nan 8.310 nan 0.000 0.447 252 S N 0.835 116.530 115.700 -0.007 0.000 2.537 252 S HA 0.104 4.574 4.470 -0.000 0.000 0.240 252 S C 1.519 176.110 174.600 -0.015 0.000 0.981 252 S CA 1.224 59.418 58.200 -0.009 0.000 0.948 252 S CB -0.385 62.811 63.200 -0.007 0.000 0.759 252 S HN 0.471 nan 8.310 nan 0.000 0.531 253 M N 1.346 120.935 119.600 -0.018 0.000 2.412 253 M HA 0.373 4.853 4.480 -0.000 0.000 0.263 253 M C 1.607 177.897 176.300 -0.017 0.000 1.122 253 M CA 0.569 55.856 55.300 -0.021 0.000 1.179 253 M CB -0.634 31.949 32.600 -0.027 0.000 1.335 253 M HN 0.146 nan 8.290 nan 0.000 0.465 254 A N -0.581 122.231 122.820 -0.014 0.000 2.223 254 A HA 0.528 4.848 4.320 -0.000 0.000 0.222 254 A C 1.353 178.929 177.584 -0.013 0.000 1.317 254 A CA 0.965 52.995 52.037 -0.012 0.000 0.985 254 A CB -1.165 17.830 19.000 -0.009 0.000 0.858 254 A HN 0.538 nan 8.150 nan 0.000 0.496 255 A N -2.364 120.447 122.820 -0.014 0.000 1.690 255 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 255 A C 1.884 179.457 177.584 -0.019 0.000 1.785 255 A CA 1.150 53.178 52.037 -0.015 0.000 1.230 255 A CB -0.378 18.614 19.000 -0.012 0.000 1.175 255 A HN 0.248 nan 8.150 nan 0.000 0.468 256 T N 0.612 115.155 114.554 -0.018 0.000 2.668 256 T HA -0.062 4.288 4.350 -0.000 0.000 0.258 256 T C 1.856 176.541 174.700 -0.025 0.000 1.051 256 T CA 1.662 63.749 62.100 -0.021 0.000 1.155 256 T CB -0.420 68.437 68.868 -0.018 0.000 0.864 256 T HN 0.295 nan 8.240 nan 0.000 0.413 257 L N 0.661 121.871 121.223 -0.021 0.000 2.362 257 L HA 0.098 4.437 4.340 -0.000 0.000 0.219 257 L C 2.237 179.094 176.870 -0.023 0.000 1.134 257 L CA 1.073 55.900 54.840 -0.021 0.000 0.807 257 L CB -0.048 42.001 42.059 -0.017 0.000 0.927 257 L HN -0.015 nan 8.230 nan 0.000 0.447 258 R N -0.374 120.113 120.500 -0.022 0.000 2.323 258 R HA 0.121 4.461 4.340 -0.000 0.000 0.198 258 R C 1.410 177.693 176.300 -0.028 0.000 0.988 258 R CA 0.924 57.011 56.100 -0.021 0.000 1.041 258 R CB -0.197 30.093 30.300 -0.018 0.000 0.926 258 R HN 0.481 nan 8.270 nan 0.000 0.476 259 I N -1.433 119.116 120.570 -0.035 0.000 4.032 259 I HA 0.039 4.209 4.170 -0.000 0.000 0.313 259 I C 1.193 177.273 176.117 -0.062 0.000 1.272 259 I CA 0.072 61.344 61.300 -0.047 0.000 1.307 259 I CB 0.242 38.213 38.000 -0.048 0.000 1.155 259 I HN -0.009 nan 8.210 nan 0.000 0.431 260 I N 1.286 121.823 120.570 -0.055 0.000 2.700 260 I HA -0.248 3.922 4.170 -0.000 0.000 0.261 260 I C 2.373 178.457 176.117 -0.055 0.000 1.219 260 I CA 1.397 62.660 61.300 -0.062 0.000 1.463 260 I CB -0.165 37.812 38.000 -0.039 0.000 1.092 260 I HN 0.351 nan 8.210 nan 0.000 0.452 261 E N 1.267 121.440 120.200 -0.044 0.000 2.045 261 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 261 E C 1.208 177.784 176.600 -0.040 0.000 0.968 261 E CA 0.456 56.835 56.400 -0.035 0.000 0.813 261 E CB 0.237 29.923 29.700 -0.025 0.000 0.780 261 E HN 0.123 nan 8.360 nan 0.000 0.455 262 E N 0.443 120.618 120.200 -0.041 0.000 2.452 262 E HA 0.078 4.428 4.350 -0.000 0.000 0.293 262 E C -0.462 176.105 176.600 -0.056 0.000 1.535 262 E CA 0.096 56.472 56.400 -0.041 0.000 1.816 262 E CB -0.363 29.318 29.700 -0.032 0.000 1.494 262 E HN 0.217 nan 8.360 nan 0.000 0.464 263 N N -0.049 118.606 118.700 -0.074 0.000 2.345 263 N HA 0.056 4.796 4.740 -0.000 0.000 0.323 263 N C -0.042 175.380 175.510 -0.146 0.000 0.797 263 N CA 0.284 53.271 53.050 -0.106 0.000 0.580 263 N CB 0.437 38.847 38.487 -0.127 0.000 2.326 263 N HN 0.182 nan 8.380 nan 0.000 1.043 264 I N 1.280 121.763 120.570 -0.146 0.000 3.007 264 I HA 0.245 4.415 4.170 -0.000 0.000 0.333 264 I C -2.096 173.985 176.117 -0.059 0.000 1.489 264 I CA -1.115 60.093 61.300 -0.154 0.000 0.906 264 I CB 1.620 39.431 38.000 -0.316 0.000 1.702 264 I HN -0.242 nan 8.210 nan 0.000 0.548 265 P HA -0.252 nan 4.420 nan 0.000 0.218 265 P C 1.549 178.851 177.300 0.003 0.000 1.150 265 P CA 1.490 64.581 63.100 -0.017 0.000 0.841 265 P CB 0.084 31.776 31.700 -0.015 0.000 0.784 266 E N -0.070 120.139 120.200 0.016 0.000 2.418 266 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 266 E C 0.791 177.430 176.600 0.066 0.000 1.026 266 E CA 0.144 56.568 56.400 0.039 0.000 0.862 266 E CB -1.097 28.634 29.700 0.051 0.000 0.799 266 E HN 0.172 nan 8.360 nan 0.000 0.518 267 L N 2.231 123.502 121.223 0.081 0.000 2.852 267 L HA -0.107 4.233 4.340 -0.000 0.000 0.281 267 L C 0.980 177.892 176.870 0.071 0.000 1.110 267 L CA 0.286 55.203 54.840 0.128 0.000 1.030 267 L CB -0.207 41.906 42.059 0.090 0.000 1.405 267 L HN 0.131 nan 8.230 nan 0.000 0.464 268 L N 2.293 123.552 121.223 0.061 0.000 2.095 268 L HA 0.040 4.380 4.340 -0.000 0.000 0.204 268 L C 1.299 178.176 176.870 0.012 0.000 1.080 268 L CA 0.827 55.681 54.840 0.023 0.000 0.759 268 L CB -0.005 42.061 42.059 0.011 0.000 0.914 268 L HN 0.766 nan 8.230 nan 0.000 0.439 269 S N -0.884 114.826 115.700 0.015 0.000 2.621 269 S HA 0.635 5.105 4.470 -0.000 0.000 0.302 269 S C -0.927 173.676 174.600 0.006 0.000 1.093 269 S CA -0.559 57.641 58.200 -0.000 0.000 1.017 269 S CB 1.781 64.968 63.200 -0.021 0.000 1.077 269 S HN 0.059 nan 8.310 nan 0.000 0.517 270 L N 3.480 124.692 121.223 -0.018 0.000 2.661 270 L HA 0.476 4.816 4.340 -0.000 0.000 0.263 270 L C -1.239 175.594 176.870 -0.063 0.000 0.956 270 L CA -0.253 54.574 54.840 -0.022 0.000 0.918 270 L CB 1.740 43.795 42.059 -0.006 0.000 1.280 270 L HN 0.794 nan 8.230 nan 0.000 0.416 271 N N 4.676 123.326 118.700 -0.084 0.000 2.426 271 N HA 0.465 5.205 4.740 -0.000 0.000 0.257 271 N C -0.578 174.885 175.510 -0.078 0.000 1.002 271 N CA -0.267 52.704 53.050 -0.132 0.000 0.942 271 N CB 1.034 39.422 38.487 -0.166 0.000 1.112 271 N HN 0.748 nan 8.380 nan 0.000 0.499 272 L N 2.582 123.766 121.223 -0.066 0.000 3.347 272 L HA 0.283 4.623 4.340 -0.000 0.000 0.306 272 L C -0.077 176.782 176.870 -0.020 0.000 1.301 272 L CA -0.254 54.568 54.840 -0.030 0.000 0.985 272 L CB -0.016 42.037 42.059 -0.010 0.000 1.400 272 L HN 0.629 nan 8.230 nan 0.000 0.601 273 S N -1.250 114.423 115.700 -0.045 0.000 2.603 273 S HA 0.281 4.751 4.470 -0.000 0.000 0.268 273 S C 0.383 174.978 174.600 -0.008 0.000 1.317 273 S CA -0.464 57.723 58.200 -0.022 0.000 1.012 273 S CB 0.820 63.984 63.200 -0.059 0.000 0.926 273 S HN 0.428 nan 8.310 nan 0.000 0.539 274 N N 1.756 120.465 118.700 0.015 0.000 2.608 274 N HA -0.139 4.601 4.740 -0.000 0.000 0.273 274 N C -0.629 174.892 175.510 0.018 0.000 1.133 274 N CA 0.534 53.595 53.050 0.019 0.000 0.726 274 N CB -1.598 36.894 38.487 0.008 0.000 0.890 274 N HN 0.760 nan 8.380 nan 0.000 0.548 275 N N 0.177 118.895 118.700 0.030 0.000 2.067 275 N HA 0.086 4.826 4.740 -0.000 0.000 0.227 275 N C -0.211 175.326 175.510 0.045 0.000 1.348 275 N CA -0.198 52.869 53.050 0.028 0.000 0.879 275 N CB 0.615 39.112 38.487 0.017 0.000 1.109 275 N HN 0.330 nan 8.380 nan 0.000 0.501 276 R N 0.730 121.267 120.500 0.063 0.000 3.770 276 R HA -0.136 4.204 4.340 -0.000 0.000 0.305 276 R C -0.315 176.071 176.300 0.143 0.000 1.184 276 R CA 0.558 56.716 56.100 0.096 0.000 0.823 276 R CB -2.419 27.934 30.300 0.087 0.000 1.285 276 R HN 0.244 nan 8.270 nan 0.000 0.499 277 L N 0.010 121.293 121.223 0.100 0.000 2.439 277 L HA 0.291 4.631 4.340 -0.000 0.000 0.261 277 L C 1.512 178.468 176.870 0.143 0.000 1.153 277 L CA -0.259 54.609 54.840 0.045 0.000 0.808 277 L CB 0.125 42.177 42.059 -0.010 0.000 1.126 277 L HN 0.204 nan 8.230 nan 0.000 0.460 278 Y N -1.355 118.965 120.300 0.034 0.000 2.557 278 Y HA 0.321 4.871 4.550 -0.000 0.000 0.275 278 Y C 0.742 176.663 175.900 0.035 0.000 1.163 278 Y CA -0.777 57.343 58.100 0.034 0.000 1.086 278 Y CB 0.360 38.836 38.460 0.026 0.000 1.338 278 Y HN 0.353 nan 8.280 nan 0.000 0.534 279 R N 2.541 122.813 120.500 -0.380 0.000 2.278 279 R HA 0.304 4.644 4.340 -0.000 0.000 0.322 279 R C -0.029 176.192 176.300 -0.132 0.000 1.058 279 R CA -0.414 55.590 56.100 -0.160 0.000 0.991 279 R CB 0.540 30.727 30.300 -0.187 0.000 1.140 279 R HN 0.318 nan 8.270 nan 0.000 0.518 280 L N 2.780 123.982 121.223 -0.034 0.000 2.784 280 L HA -0.077 4.263 4.340 -0.000 0.000 0.247 280 L C 0.566 177.433 176.870 -0.006 0.000 1.162 280 L CA 1.256 56.093 54.840 -0.006 0.000 0.881 280 L CB -0.788 41.297 42.059 0.044 0.000 1.032 280 L HN 0.608 nan 8.230 nan 0.000 0.446 281 D N -1.166 119.218 120.400 -0.027 0.000 2.460 281 D HA -0.015 4.625 4.640 -0.000 0.000 0.229 281 D C 1.098 177.382 176.300 -0.027 0.000 1.170 281 D CA 0.260 54.252 54.000 -0.013 0.000 0.827 281 D CB 0.370 41.169 40.800 -0.002 0.000 0.973 281 D HN 0.169 nan 8.370 nan 0.000 0.496 282 D N -1.123 119.252 120.400 -0.042 0.000 2.473 282 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 282 D C 0.687 176.972 176.300 -0.025 0.000 1.097 282 D CA 0.410 54.384 54.000 -0.043 0.000 0.861 282 D CB 0.433 41.188 40.800 -0.075 0.000 1.114 282 D HN 0.234 nan 8.370 nan 0.000 0.500 283 M N -0.432 119.158 119.600 -0.016 0.000 3.036 283 M HA 0.383 4.863 4.480 -0.000 0.000 0.323 283 M C 0.151 176.459 176.300 0.013 0.000 1.248 283 M CA -0.342 54.956 55.300 -0.003 0.000 0.819 283 M CB 1.235 33.833 32.600 -0.003 0.000 1.361 283 M HN -0.244 nan 8.290 nan 0.000 0.510 284 S N -0.969 114.739 115.700 0.013 0.000 2.593 284 S HA 0.041 4.511 4.470 -0.000 0.000 0.217 284 S C 1.267 175.881 174.600 0.023 0.000 0.966 284 S CA 0.239 58.455 58.200 0.026 0.000 0.914 284 S CB -0.357 62.856 63.200 0.021 0.000 0.776 284 S HN 0.685 nan 8.310 nan 0.000 0.523 285 S N 0.107 115.816 115.700 0.014 0.000 2.578 285 S HA 0.377 4.847 4.470 -0.000 0.000 0.231 285 S C 1.029 175.634 174.600 0.008 0.000 0.994 285 S CA -0.474 57.732 58.200 0.010 0.000 0.956 285 S CB -0.526 62.676 63.200 0.004 0.000 0.870 285 S HN 0.420 nan 8.310 nan 0.000 0.494 286 I N 1.511 122.087 120.570 0.010 0.000 2.928 286 I HA 0.013 4.183 4.170 -0.000 0.000 0.266 286 I C 1.308 177.429 176.117 0.006 0.000 1.234 286 I CA 0.648 61.951 61.300 0.005 0.000 1.483 286 I CB 0.234 38.237 38.000 0.005 0.000 1.097 286 I HN 0.169 nan 8.210 nan 0.000 0.455 287 V N 0.452 120.375 119.914 0.016 0.000 3.510 287 V HA -0.116 4.004 4.120 -0.000 0.000 0.270 287 V C 1.712 177.813 176.094 0.012 0.000 1.201 287 V CA 0.898 63.209 62.300 0.018 0.000 1.166 287 V CB -0.506 31.339 31.823 0.037 0.000 0.825 287 V HN 0.422 nan 8.190 nan 0.000 0.484 288 Q N -0.662 119.143 119.800 0.008 0.000 2.619 288 Q HA 0.204 4.544 4.340 -0.000 0.000 0.195 288 Q C 2.183 178.183 176.000 -0.001 0.000 0.910 288 Q CA 0.325 56.131 55.803 0.005 0.000 0.862 288 Q CB -0.390 28.352 28.738 0.005 0.000 1.123 288 Q HN 0.153 nan 8.270 nan 0.000 0.636 289 K N 1.126 121.524 120.400 -0.003 0.000 2.066 289 K HA -0.167 4.153 4.320 -0.000 0.000 0.221 289 K C 0.273 176.867 176.600 -0.011 0.000 1.056 289 K CA 1.698 57.979 56.287 -0.009 0.000 0.950 289 K CB -0.546 31.947 32.500 -0.012 0.000 0.726 289 K HN 0.238 nan 8.250 nan 0.000 0.456 290 A N 1.120 123.935 122.820 -0.009 0.000 2.536 290 A HA 0.388 4.708 4.320 -0.000 0.000 0.329 290 A C -2.047 175.534 177.584 -0.005 0.000 1.321 290 A CA -1.389 50.643 52.037 -0.008 0.000 0.804 290 A CB 1.186 20.181 19.000 -0.008 0.000 1.126 290 A HN -0.081 nan 8.150 nan 0.000 0.480 291 P HA -0.157 nan 4.420 nan 0.000 0.214 291 P C -0.012 177.285 177.300 -0.005 0.000 1.163 291 P CA 1.304 64.403 63.100 -0.002 0.000 0.889 291 P CB 0.001 31.701 31.700 -0.000 0.000 0.790 292 N N 0.255 118.954 118.700 -0.002 0.000 2.497 292 N HA 0.411 5.151 4.740 -0.000 0.000 0.271 292 N C -0.475 175.032 175.510 -0.004 0.000 1.142 292 N CA 0.015 53.064 53.050 -0.002 0.000 0.965 292 N CB 0.224 38.714 38.487 0.005 0.000 1.077 292 N HN -0.066 nan 8.380 nan 0.000 0.462 293 L N 0.519 121.734 121.223 -0.014 0.000 4.768 293 L HA 0.167 4.507 4.340 -0.000 0.000 0.254 293 L C -1.505 175.338 176.870 -0.045 0.000 1.073 293 L CA -0.229 54.598 54.840 -0.021 0.000 1.079 293 L CB 0.472 42.517 42.059 -0.022 0.000 1.842 293 L HN 0.527 nan 8.230 nan 0.000 0.495 294 K N 5.698 126.075 120.400 -0.039 0.000 2.501 294 K HA 0.513 4.833 4.320 -0.000 0.000 0.204 294 K C -0.407 176.169 176.600 -0.039 0.000 1.067 294 K CA 0.062 56.315 56.287 -0.056 0.000 1.060 294 K CB 1.222 33.701 32.500 -0.036 0.000 0.873 294 K HN 0.611 nan 8.250 nan 0.000 0.540 295 I N 1.499 122.057 120.570 -0.020 0.000 2.545 295 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 295 I C -1.271 174.857 176.117 0.019 0.000 1.040 295 I CA -1.256 60.059 61.300 0.026 0.000 1.068 295 I CB 2.044 40.063 38.000 0.033 0.000 1.251 295 I HN -0.196 nan 8.210 nan 0.000 0.424 296 L N 5.470 126.744 121.223 0.085 0.000 2.526 296 L HA 0.420 4.760 4.340 -0.000 0.000 0.263 296 L C -1.244 175.710 176.870 0.139 0.000 0.943 296 L CA -0.219 54.662 54.840 0.068 0.000 0.859 296 L CB 2.144 44.227 42.059 0.039 0.000 1.313 296 L HN 0.487 nan 8.230 nan 0.000 0.406 297 N N 4.002 122.690 118.700 -0.019 0.000 2.776 297 N HA 0.438 5.178 4.740 -0.000 0.000 0.245 297 N C -0.722 174.801 175.510 0.023 0.000 1.121 297 N CA -0.185 52.803 53.050 -0.103 0.000 0.852 297 N CB 0.669 38.901 38.487 -0.426 0.000 1.142 297 N HN 0.523 nan 8.380 nan 0.000 0.514 298 L N 1.577 122.888 121.223 0.147 0.000 3.035 298 L HA 0.308 4.648 4.340 -0.000 0.000 0.232 298 L C -0.243 176.719 176.870 0.154 0.000 1.341 298 L CA -0.132 54.787 54.840 0.131 0.000 1.177 298 L CB -0.264 41.885 42.059 0.150 0.000 1.555 298 L HN 0.354 nan 8.230 nan 0.000 0.473 299 S N 0.042 115.825 115.700 0.138 0.000 2.452 299 S HA 0.669 5.139 4.470 -0.000 0.000 0.284 299 S C 0.960 175.616 174.600 0.093 0.000 1.171 299 S CA 0.190 58.479 58.200 0.149 0.000 1.064 299 S CB 1.794 65.095 63.200 0.169 0.000 0.967 299 S HN 0.720 nan 8.310 nan 0.000 0.484 300 G N 3.723 112.579 108.800 0.094 0.000 3.597 300 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.202 300 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.202 300 G C -0.294 174.651 174.900 0.074 0.000 1.702 300 G CA -0.562 44.581 45.100 0.072 0.000 1.354 300 G HN 0.705 nan 8.290 nan 0.000 0.609 301 N N 2.735 121.480 118.700 0.074 0.000 1.946 301 N HA -0.025 4.715 4.740 -0.000 0.000 0.299 301 N C -0.214 175.357 175.510 0.101 0.000 1.227 301 N CA 1.157 54.258 53.050 0.084 0.000 0.812 301 N CB 0.180 38.713 38.487 0.077 0.000 1.038 301 N HN 0.636 nan 8.380 nan 0.000 0.485 302 E N 2.060 122.335 120.200 0.125 0.000 1.775 302 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 302 E C -0.105 176.588 176.600 0.154 0.000 1.191 302 E CA 0.136 56.611 56.400 0.125 0.000 1.048 302 E CB -0.275 29.497 29.700 0.120 0.000 1.081 302 E HN 0.394 nan 8.360 nan 0.000 0.434 303 L N 2.981 124.277 121.223 0.122 0.000 2.298 303 L HA 0.289 4.629 4.340 -0.000 0.000 0.284 303 L C 1.163 178.091 176.870 0.098 0.000 1.013 303 L CA -0.804 54.109 54.840 0.123 0.000 0.824 303 L CB 1.224 43.355 42.059 0.120 0.000 1.221 303 L HN -0.012 nan 8.230 nan 0.000 0.418 304 K N 0.822 121.276 120.400 0.090 0.000 2.103 304 K HA 0.141 4.461 4.320 -0.000 0.000 0.215 304 K C 0.689 177.327 176.600 0.064 0.000 1.027 304 K CA 0.247 56.572 56.287 0.062 0.000 0.953 304 K CB -0.181 32.346 32.500 0.045 0.000 0.904 304 K HN 0.435 nan 8.250 nan 0.000 0.454 305 S N 1.936 117.670 115.700 0.057 0.000 2.510 305 S HA -0.013 4.457 4.470 -0.000 0.000 0.279 305 S C 1.214 175.868 174.600 0.090 0.000 1.284 305 S CA -0.148 58.085 58.200 0.054 0.000 1.059 305 S CB 0.444 63.663 63.200 0.033 0.000 0.901 305 S HN 0.339 nan 8.310 nan 0.000 0.491 306 E N 4.229 124.509 120.200 0.134 0.000 2.301 306 E HA -0.287 4.063 4.350 -0.000 0.000 0.202 306 E C 1.164 177.816 176.600 0.087 0.000 1.017 306 E CA 1.391 57.896 56.400 0.175 0.000 0.831 306 E CB -0.403 29.477 29.700 0.300 0.000 0.742 306 E HN 0.790 nan 8.360 nan 0.000 0.491 307 R N 0.441 120.978 120.500 0.061 0.000 2.858 307 R HA 0.098 4.438 4.340 -0.000 0.000 0.228 307 R C 0.885 177.203 176.300 0.031 0.000 1.471 307 R CA 0.305 56.423 56.100 0.031 0.000 1.342 307 R CB 0.260 30.574 30.300 0.024 0.000 1.152 307 R HN 0.051 nan 8.270 nan 0.000 0.521 308 E N 0.363 120.588 120.200 0.042 0.000 2.453 308 E HA 0.131 4.481 4.350 -0.000 0.000 0.211 308 E C 1.495 178.120 176.600 0.042 0.000 0.897 308 E CA 0.134 56.563 56.400 0.048 0.000 1.063 308 E CB 0.263 30.005 29.700 0.070 0.000 1.080 308 E HN 0.388 nan 8.360 nan 0.000 0.512 309 L N 1.060 122.293 121.223 0.017 0.000 2.549 309 L HA -0.126 4.214 4.340 -0.000 0.000 0.229 309 L C 1.150 177.946 176.870 -0.124 0.000 1.158 309 L CA 0.792 55.605 54.840 -0.045 0.000 0.842 309 L CB -0.131 41.836 42.059 -0.154 0.000 0.952 309 L HN -0.049 nan 8.230 nan 0.000 0.452 310 D N -0.376 119.987 120.400 -0.062 0.000 2.162 310 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 310 D C 1.855 178.159 176.300 0.007 0.000 0.964 310 D CA 0.598 54.567 54.000 -0.051 0.000 0.847 310 D CB 0.076 40.859 40.800 -0.029 0.000 0.988 310 D HN -0.093 nan 8.370 nan 0.000 0.480 311 K N 0.716 121.133 120.400 0.028 0.000 2.589 311 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 311 K C 0.942 177.583 176.600 0.069 0.000 1.040 311 K CA 0.509 56.822 56.287 0.042 0.000 0.950 311 K CB -0.424 32.097 32.500 0.035 0.000 0.781 311 K HN 0.502 nan 8.250 nan 0.000 0.486 312 I N -4.378 116.260 120.570 0.113 0.000 3.297 312 I HA 0.201 4.371 4.170 -0.000 0.000 0.321 312 I C 0.777 177.085 176.117 0.317 0.000 1.503 312 I CA -0.583 60.829 61.300 0.186 0.000 0.929 312 I CB 0.555 38.690 38.000 0.225 0.000 1.531 312 I HN -0.279 nan 8.210 nan 0.000 0.599 313 K N 2.202 122.713 120.400 0.186 0.000 2.059 313 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 313 K C 2.166 178.970 176.600 0.340 0.000 1.050 313 K CA 2.262 58.665 56.287 0.194 0.000 0.927 313 K CB -0.394 32.138 32.500 0.053 0.000 0.714 313 K HN 0.660 nan 8.250 nan 0.000 0.447 314 G N 2.408 111.322 108.800 0.191 0.000 2.808 314 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 314 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 314 G C 0.527 175.494 174.900 0.113 0.000 1.210 314 G CA 1.069 46.245 45.100 0.128 0.000 0.777 314 G HN 0.260 nan 8.290 nan 0.000 0.640 315 L N 1.126 122.394 121.223 0.075 0.000 2.720 315 L HA -0.039 4.301 4.340 -0.000 0.000 0.289 315 L C 1.150 177.970 176.870 -0.082 0.000 1.232 315 L CA 0.590 55.403 54.840 -0.045 0.000 0.915 315 L CB 0.181 42.142 42.059 -0.163 0.000 1.184 315 L HN 0.508 nan 8.230 nan 0.000 0.491 316 K N 3.918 124.278 120.400 -0.066 0.000 3.129 316 K HA 0.325 4.645 4.320 -0.000 0.000 0.241 316 K C -0.368 176.170 176.600 -0.102 0.000 1.239 316 K CA -0.613 55.645 56.287 -0.048 0.000 1.239 316 K CB -0.200 32.292 32.500 -0.012 0.000 1.347 316 K HN 0.416 nan 8.250 nan 0.000 0.435 317 L N -0.969 120.121 121.223 -0.222 0.000 2.436 317 L HA 0.195 4.535 4.340 -0.000 0.000 0.265 317 L C 0.684 177.456 176.870 -0.163 0.000 1.168 317 L CA 0.003 54.715 54.840 -0.213 0.000 0.815 317 L CB 0.455 42.324 42.059 -0.316 0.000 1.109 317 L HN 0.387 nan 8.230 nan 0.000 0.462 318 E N -0.442 119.706 120.200 -0.088 0.000 2.583 318 E HA 0.219 4.569 4.350 -0.000 0.000 0.213 318 E C -0.290 176.292 176.600 -0.031 0.000 0.989 318 E CA -0.300 56.071 56.400 -0.049 0.000 0.991 318 E CB 0.540 30.224 29.700 -0.026 0.000 1.040 318 E HN 0.749 nan 8.360 nan 0.000 0.481 319 E N 1.290 121.476 120.200 -0.023 0.000 2.287 319 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 319 E C -2.015 174.638 176.600 0.088 0.000 0.896 319 E CA -0.803 55.612 56.400 0.025 0.000 0.788 319 E CB 1.917 31.667 29.700 0.084 0.000 1.244 319 E HN 0.162 nan 8.360 nan 0.000 0.408 320 L N 4.433 125.692 121.223 0.061 0.000 2.354 320 L HA 0.705 5.045 4.340 -0.000 0.000 0.264 320 L C -2.055 174.896 176.870 0.136 0.000 1.008 320 L CA -0.361 54.583 54.840 0.174 0.000 0.819 320 L CB 1.503 43.645 42.059 0.137 0.000 1.339 320 L HN 0.506 nan 8.230 nan 0.000 0.420 321 W N 5.727 127.064 121.300 0.061 0.000 2.715 321 W HA 0.678 5.338 4.660 -0.000 0.000 0.331 321 W C -1.013 175.571 176.519 0.110 0.000 1.031 321 W CA -0.372 57.023 57.345 0.083 0.000 1.237 321 W CB 1.328 30.826 29.460 0.063 0.000 1.378 321 W HN 0.213 nan 8.180 nan 0.000 0.454 322 L N 3.690 125.107 121.223 0.323 0.000 2.669 322 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 322 L C -0.987 176.028 176.870 0.241 0.000 1.441 322 L CA -0.291 54.716 54.840 0.277 0.000 0.745 322 L CB 0.149 42.387 42.059 0.299 0.000 1.044 322 L HN 0.259 nan 8.230 nan 0.000 0.523 323 D N 0.464 121.003 120.400 0.230 0.000 2.225 323 D HA 0.545 5.185 4.640 -0.000 0.000 0.248 323 D C 1.029 177.405 176.300 0.127 0.000 1.096 323 D CA 0.158 54.262 54.000 0.173 0.000 0.863 323 D CB 1.609 42.534 40.800 0.208 0.000 1.156 323 D HN 0.335 nan 8.370 nan 0.000 0.450 324 G N 2.046 110.897 108.800 0.084 0.000 2.182 324 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 324 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 324 G C -0.577 174.362 174.900 0.066 0.000 1.042 324 G CA -0.645 44.494 45.100 0.066 0.000 0.775 324 G HN 0.486 nan 8.290 nan 0.000 0.501 325 N N 0.605 119.344 118.700 0.065 0.000 2.531 325 N HA 0.368 5.108 4.740 -0.000 0.000 0.268 325 N C 0.413 175.952 175.510 0.047 0.000 1.023 325 N CA -0.108 52.986 53.050 0.072 0.000 0.896 325 N CB 1.628 40.179 38.487 0.107 0.000 1.233 325 N HN 0.191 nan 8.380 nan 0.000 0.512 326 S N 1.868 117.590 115.700 0.037 0.000 3.137 326 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 326 S C 1.160 175.770 174.600 0.017 0.000 0.743 326 S CA 0.332 58.542 58.200 0.017 0.000 1.820 326 S CB -0.887 62.322 63.200 0.016 0.000 1.375 326 S HN 0.615 nan 8.310 nan 0.000 0.612 327 L N -3.065 118.168 121.223 0.015 0.000 4.623 327 L HA 0.256 4.596 4.340 -0.000 0.000 0.468 327 L C 0.982 177.856 176.870 0.007 0.000 0.911 327 L CA -0.181 54.691 54.840 0.053 0.000 1.860 327 L CB -1.068 41.082 42.059 0.152 0.000 2.029 327 L HN 0.422 nan 8.230 nan 0.000 0.620 328 C N -0.240 118.995 119.300 -0.109 0.000 2.377 328 C HA 0.651 5.111 4.460 -0.000 0.000 0.341 328 C C 0.873 175.769 174.990 -0.156 0.000 1.304 328 C CA 0.348 59.189 59.018 -0.294 0.000 1.690 328 C CB -2.299 25.338 27.740 -0.171 0.000 1.808 328 C HN 0.743 nan 8.230 nan 0.000 0.592 329 D N -1.657 118.696 120.400 -0.079 0.000 2.204 329 D HA -0.021 4.619 4.640 -0.000 0.000 0.337 329 D C 1.282 177.548 176.300 -0.056 0.000 1.054 329 D CA 0.770 54.739 54.000 -0.052 0.000 0.869 329 D CB -0.718 40.057 40.800 -0.042 0.000 1.548 329 D HN 0.394 nan 8.370 nan 0.000 0.530 330 T N -1.572 112.928 114.554 -0.091 0.000 3.324 330 T HA 0.336 4.686 4.350 -0.000 0.000 0.250 330 T C -0.410 174.028 174.700 -0.437 0.000 1.059 330 T CA -0.374 61.580 62.100 -0.243 0.000 0.951 330 T CB -0.911 67.762 68.868 -0.324 0.000 1.030 330 T HN 0.032 nan 8.240 nan 0.000 0.576 331 F N 0.364 120.270 119.950 -0.073 0.000 2.562 331 F HA 0.534 5.061 4.527 -0.000 0.000 0.319 331 F C 1.180 176.958 175.800 -0.037 0.000 1.154 331 F CA -1.344 56.635 58.000 -0.036 0.000 0.931 331 F CB 1.832 40.827 39.000 -0.008 0.000 1.198 331 F HN -0.207 nan 8.300 nan 0.000 0.444 332 R N 0.600 121.185 120.500 0.142 0.000 2.189 332 R HA -0.053 4.287 4.340 -0.000 0.000 0.223 332 R C -0.630 175.720 176.300 0.083 0.000 1.092 332 R CA 1.006 57.153 56.100 0.079 0.000 0.989 332 R CB -0.125 30.203 30.300 0.047 0.000 0.876 332 R HN 0.637 nan 8.270 nan 0.000 0.457 333 D N -1.488 118.986 120.400 0.123 0.000 2.855 333 D HA -0.013 4.627 4.640 -0.000 0.000 0.241 333 D C 0.167 176.525 176.300 0.097 0.000 1.277 333 D CA -0.616 53.434 54.000 0.084 0.000 0.918 333 D CB 1.310 42.148 40.800 0.062 0.000 1.462 333 D HN -0.312 nan 8.370 nan 0.000 0.559 334 Q N 1.870 121.716 119.800 0.078 0.000 2.173 334 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 334 Q C 1.464 177.486 176.000 0.038 0.000 0.989 334 Q CA 2.391 58.264 55.803 0.116 0.000 0.872 334 Q CB -0.082 28.695 28.738 0.066 0.000 0.909 334 Q HN 0.669 nan 8.270 nan 0.000 0.420 335 S N -0.908 114.795 115.700 0.006 0.000 2.359 335 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 335 S C 2.097 176.670 174.600 -0.045 0.000 1.039 335 S CA 1.962 60.146 58.200 -0.026 0.000 1.042 335 S CB -1.002 62.194 63.200 -0.006 0.000 0.915 335 S HN 0.357 nan 8.310 nan 0.000 0.439 336 T N 0.983 115.535 114.554 -0.004 0.000 2.746 336 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 336 T C 1.494 176.085 174.700 -0.181 0.000 1.039 336 T CA 1.462 63.560 62.100 -0.003 0.000 1.142 336 T CB -0.628 68.320 68.868 0.132 0.000 0.866 336 T HN 0.590 nan 8.240 nan 0.000 0.444 337 Y N 0.940 120.966 120.300 -0.457 0.000 2.483 337 Y HA 0.079 4.629 4.550 -0.000 0.000 0.291 337 Y C 1.759 177.349 175.900 -0.516 0.000 1.143 337 Y CA 0.083 57.635 58.100 -0.913 0.000 1.289 337 Y CB -0.444 37.659 38.460 -0.595 0.000 0.983 337 Y HN 0.250 nan 8.280 nan 0.000 0.556 338 I N -1.311 119.001 120.570 -0.430 0.000 2.585 338 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 338 I C 2.078 178.030 176.117 -0.275 0.000 1.129 338 I CA 1.004 62.059 61.300 -0.409 0.000 1.455 338 I CB -0.056 37.801 38.000 -0.239 0.000 1.111 338 I HN 0.109 nan 8.210 nan 0.000 0.433 339 S N 0.951 116.533 115.700 -0.196 0.000 2.371 339 S HA -0.038 4.432 4.470 -0.000 0.000 0.224 339 S C 2.113 176.640 174.600 -0.122 0.000 1.029 339 S CA 1.123 59.254 58.200 -0.115 0.000 0.978 339 S CB -0.238 62.926 63.200 -0.060 0.000 0.833 339 S HN 0.553 nan 8.310 nan 0.000 0.466 340 A N 1.102 123.821 122.820 -0.168 0.000 1.929 340 A HA 0.079 4.399 4.320 -0.000 0.000 0.216 340 A C 1.946 179.430 177.584 -0.165 0.000 1.176 340 A CA 0.903 52.874 52.037 -0.109 0.000 0.628 340 A CB -0.550 18.411 19.000 -0.065 0.000 0.816 340 A HN 0.405 nan 8.150 nan 0.000 0.444 341 I N -0.997 119.391 120.570 -0.304 0.000 3.334 341 I HA 0.009 4.179 4.170 -0.000 0.000 0.282 341 I C 1.630 177.636 176.117 -0.186 0.000 1.313 341 I CA 0.754 61.877 61.300 -0.294 0.000 1.396 341 I CB -0.250 37.413 38.000 -0.562 0.000 1.054 341 I HN 0.225 nan 8.210 nan 0.000 0.495 342 R N -0.734 119.676 120.500 -0.150 0.000 2.652 342 R HA 0.120 4.460 4.340 -0.000 0.000 0.372 342 R C 1.502 177.764 176.300 -0.063 0.000 1.104 342 R CA 0.061 56.119 56.100 -0.070 0.000 1.072 342 R CB 0.173 30.438 30.300 -0.059 0.000 1.367 342 R HN 0.113 nan 8.270 nan 0.000 0.577 343 E N 0.096 120.226 120.200 -0.116 0.000 2.102 343 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 343 E C 1.116 177.640 176.600 -0.128 0.000 0.971 343 E CA 1.147 57.489 56.400 -0.097 0.000 0.821 343 E CB 0.378 30.026 29.700 -0.086 0.000 0.777 343 E HN 0.110 nan 8.360 nan 0.000 0.460 344 R N -0.925 119.395 120.500 -0.300 0.000 2.173 344 R HA 0.218 4.558 4.340 -0.000 0.000 0.208 344 R C -0.003 176.228 176.300 -0.117 0.000 1.035 344 R CA 0.483 56.353 56.100 -0.384 0.000 1.004 344 R CB 0.149 29.937 30.300 -0.854 0.000 0.917 344 R HN 0.074 nan 8.270 nan 0.000 0.462 345 F N 1.007 120.952 119.950 -0.008 0.000 2.443 345 F HA 0.334 4.861 4.527 -0.000 0.000 0.369 345 F C -1.636 174.151 175.800 -0.022 0.000 1.090 345 F CA -2.815 55.177 58.000 -0.013 0.000 1.129 345 F CB 1.917 40.906 39.000 -0.017 0.000 1.367 345 F HN -0.116 nan 8.300 nan 0.000 0.465 346 P HA -0.152 nan 4.420 nan 0.000 0.214 346 P C 0.493 177.828 177.300 0.058 0.000 1.162 346 P CA 1.434 64.579 63.100 0.074 0.000 0.879 346 P CB 0.192 31.930 31.700 0.063 0.000 0.786 347 K N -0.485 119.952 120.400 0.061 0.000 2.627 347 K HA 0.141 4.461 4.320 -0.000 0.000 0.212 347 K C 0.186 176.799 176.600 0.022 0.000 1.041 347 K CA -0.509 55.797 56.287 0.032 0.000 1.205 347 K CB -0.648 31.866 32.500 0.022 0.000 0.936 347 K HN 0.074 nan 8.250 nan 0.000 0.489 348 L N 1.344 122.588 121.223 0.035 0.000 2.462 348 L HA -0.023 4.317 4.340 -0.000 0.000 0.272 348 L C 0.618 177.476 176.870 -0.020 0.000 1.166 348 L CA 0.605 55.452 54.840 0.012 0.000 0.880 348 L CB 0.409 42.484 42.059 0.025 0.000 1.142 348 L HN 0.188 nan 8.230 nan 0.000 0.473 349 L N 4.049 125.254 121.223 -0.029 0.000 2.653 349 L HA 0.329 4.669 4.340 -0.000 0.000 0.230 349 L C 0.574 177.413 176.870 -0.053 0.000 1.055 349 L CA -0.077 54.742 54.840 -0.035 0.000 0.880 349 L CB -0.014 42.031 42.059 -0.023 0.000 1.195 349 L HN 0.468 nan 8.230 nan 0.000 0.492 350 R N 1.586 122.047 120.500 -0.064 0.000 2.396 350 R HA 0.380 4.720 4.340 -0.000 0.000 0.292 350 R C -1.283 174.906 176.300 -0.184 0.000 1.240 350 R CA -0.585 55.451 56.100 -0.107 0.000 1.270 350 R CB 1.752 32.007 30.300 -0.076 0.000 1.108 350 R HN -0.057 nan 8.270 nan 0.000 0.573 351 L N 3.761 124.866 121.223 -0.197 0.000 2.265 351 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 351 L C -0.436 176.234 176.870 -0.332 0.000 1.058 351 L CA 0.288 54.979 54.840 -0.248 0.000 0.809 351 L CB 0.507 42.419 42.059 -0.245 0.000 1.179 351 L HN 0.506 nan 8.230 nan 0.000 0.429 352 D N 4.528 124.624 120.400 -0.507 0.000 2.735 352 D HA -0.177 4.463 4.640 -0.000 0.000 0.235 352 D C 1.059 176.703 176.300 -1.094 0.000 1.175 352 D CA 1.461 55.062 54.000 -0.665 0.000 0.683 352 D CB -1.197 39.530 40.800 -0.121 0.000 1.008 352 D HN 1.198 nan 8.370 nan 0.000 0.416 353 G N 0.343 107.933 108.800 -2.015 0.000 2.390 353 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.299 353 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.299 353 G C 0.152 174.663 174.900 -0.648 0.000 1.002 353 G CA 0.917 45.171 45.100 -1.411 0.000 0.979 353 G HN 0.748 nan 8.290 nan 0.000 0.513 354 H N -1.142 117.680 119.070 -0.413 0.000 2.907 354 H HA 0.498 5.054 4.556 -0.000 0.000 0.361 354 H C -0.527 174.702 175.328 -0.164 0.000 1.194 354 H CA -0.836 55.080 56.048 -0.220 0.000 1.152 354 H CB 1.926 31.577 29.762 -0.185 0.000 1.867 354 H HN 0.163 nan 8.280 nan 0.000 0.561 355 E N 1.629 121.846 120.200 0.029 0.000 2.089 355 E HA 0.251 4.600 4.350 -0.000 0.000 0.284 355 E C -0.593 176.002 176.600 -0.008 0.000 1.023 355 E CA -0.307 56.088 56.400 -0.008 0.000 0.819 355 E CB 0.199 29.896 29.700 -0.005 0.000 1.076 355 E HN 0.251 nan 8.360 nan 0.000 0.396 356 L N 5.287 126.490 121.223 -0.034 0.000 2.357 356 L HA 0.499 4.839 4.340 -0.000 0.000 0.273 356 L C -1.823 175.027 176.870 -0.033 0.000 1.080 356 L CA -2.166 52.647 54.840 -0.044 0.000 0.803 356 L CB 0.696 42.714 42.059 -0.067 0.000 1.174 356 L HN 0.387 nan 8.230 nan 0.000 0.443 357 P HA 0.245 nan 4.420 nan 0.000 0.275 357 P C -2.468 174.820 177.300 -0.020 0.000 1.228 357 P CA -1.100 61.988 63.100 -0.021 0.000 0.786 357 P CB -0.082 31.607 31.700 -0.018 0.000 0.927 358 P HA 0.104 nan 4.420 nan 0.000 0.265 358 P C -2.271 175.024 177.300 -0.009 0.000 1.193 358 P CA -0.572 62.520 63.100 -0.014 0.000 0.765 358 P CB -0.866 30.825 31.700 -0.015 0.000 0.823 359 P HA 0.102 nan 4.420 nan 0.000 0.264 359 P C -0.183 177.123 177.300 0.011 0.000 1.236 359 P CA 0.287 63.392 63.100 0.008 0.000 0.811 359 P CB -0.057 31.649 31.700 0.011 0.000 0.840 360 I N 2.659 123.244 120.570 0.024 0.000 2.581 360 I HA 0.104 4.274 4.170 -0.000 0.000 0.285 360 I C 0.920 177.046 176.117 0.016 0.000 1.129 360 I CA -0.158 61.142 61.300 0.000 0.000 1.397 360 I CB 0.365 38.381 38.000 0.026 0.000 1.399 360 I HN 0.318 nan 8.210 nan 0.000 0.537 361 A N 7.690 130.470 122.820 -0.067 0.000 2.328 361 A HA 0.505 4.825 4.320 -0.000 0.000 0.284 361 A C -0.679 176.788 177.584 -0.196 0.000 1.160 361 A CA -0.209 51.801 52.037 -0.046 0.000 0.818 361 A CB -0.003 18.974 19.000 -0.038 0.000 1.087 361 A HN 0.578 nan 8.150 nan 0.000 0.504 362 F N 1.965 121.913 119.950 -0.002 0.000 2.291 362 F HA 0.407 4.934 4.527 -0.000 0.000 0.368 362 F C 0.145 175.945 175.800 -0.000 0.000 1.085 362 F CA 0.333 58.333 58.000 -0.001 0.000 1.165 362 F CB 0.775 39.774 39.000 -0.001 0.000 1.429 362 F HN 0.789 nan 8.300 nan 0.000 0.503 363 D N 2.406 122.830 120.400 0.039 0.000 3.118 363 D HA -0.140 4.500 4.640 -0.000 0.000 0.178 363 D C -0.933 175.366 176.300 -0.001 0.000 1.108 363 D CA 0.011 54.028 54.000 0.029 0.000 0.860 363 D CB -0.773 40.061 40.800 0.057 0.000 0.683 363 D HN 0.292 nan 8.370 nan 0.000 0.360 364 V N 3.020 122.915 119.914 -0.033 0.000 3.376 364 V HA 0.214 4.334 4.120 -0.000 0.000 0.313 364 V C 1.352 177.432 176.094 -0.024 0.000 1.393 364 V CA 0.511 62.790 62.300 -0.035 0.000 1.125 364 V CB 0.546 32.330 31.823 -0.065 0.000 1.037 364 V HN 0.462 nan 8.190 nan 0.000 0.440 365 E N 0.391 120.581 120.200 -0.015 0.000 2.132 365 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 365 E C 2.196 178.794 176.600 -0.003 0.000 0.951 365 E CA 1.120 57.514 56.400 -0.010 0.000 0.843 365 E CB -0.177 29.518 29.700 -0.009 0.000 0.807 365 E HN 0.504 nan 8.360 nan 0.000 0.467 366 A N 2.664 125.485 122.820 0.002 0.000 1.933 366 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 366 A C -0.571 177.017 177.584 0.005 0.000 1.175 366 A CA 0.659 52.700 52.037 0.006 0.000 0.628 366 A CB -1.645 17.361 19.000 0.011 0.000 0.814 366 A HN 0.230 nan 8.150 nan 0.000 0.444 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 63.103 63.100 0.005 0.000 0.800 367 P CB 0.000 31.704 31.700 0.007 0.000 0.726