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 3kfc_1_A DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSFSDQPKV TPWPLGXXXX XXDARQQRFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD FHRAGLQVEF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWD 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.872 176.870 0.003 0.000 1.165 220 L CA 0.000 54.845 54.840 0.009 0.000 0.813 220 L CB 0.000 42.085 42.059 0.044 0.000 0.961 221 T N -1.776 112.778 114.554 0.001 0.000 2.874 221 T HA 0.585 4.934 4.350 -0.001 0.000 0.281 221 T C 1.092 175.793 174.700 0.001 0.000 0.994 221 T CA 0.082 62.180 62.100 -0.005 0.000 1.015 221 T CB 1.686 70.546 68.868 -0.014 0.000 1.028 221 T HN 0.742 nan 8.240 nan 0.000 0.523 222 A N 1.184 124.003 122.820 -0.002 0.000 1.933 222 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 222 A C 2.636 180.219 177.584 -0.001 0.000 1.175 222 A CA 1.887 53.925 52.037 0.002 0.000 0.628 222 A CB -1.550 17.449 19.000 -0.001 0.000 0.814 222 A HN 1.260 nan 8.150 nan 0.000 0.444 223 A N -0.756 122.058 122.820 -0.011 0.000 1.902 223 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 223 A C 2.137 179.706 177.584 -0.025 0.000 1.181 223 A CA 1.646 53.670 52.037 -0.022 0.000 0.623 223 A CB -0.538 18.441 19.000 -0.035 0.000 0.818 223 A HN 0.657 nan 8.150 nan 0.000 0.443 224 Q N -1.038 118.750 119.800 -0.020 0.000 2.079 224 Q HA -0.191 4.148 4.340 -0.001 0.000 0.200 224 Q C 2.128 178.142 176.000 0.023 0.000 0.974 224 Q CA 1.566 57.363 55.803 -0.011 0.000 0.840 224 Q CB -0.143 28.595 28.738 0.000 0.000 0.898 224 Q HN 0.859 nan 8.270 nan 0.000 0.430 225 E N 0.588 120.807 120.200 0.032 0.000 2.106 225 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 225 E C 1.914 178.540 176.600 0.042 0.000 0.984 225 E CA 0.481 56.911 56.400 0.051 0.000 0.806 225 E CB 0.037 29.767 29.700 0.050 0.000 0.750 225 E HN 0.177 nan 8.360 nan 0.000 0.458 226 L N 0.958 122.197 121.223 0.026 0.000 2.017 226 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 226 L C 2.418 179.307 176.870 0.031 0.000 1.073 226 L CA 2.092 56.946 54.840 0.024 0.000 0.745 226 L CB -0.561 41.505 42.059 0.013 0.000 0.894 226 L HN 0.340 nan 8.230 nan 0.000 0.432 227 M N -0.992 118.624 119.600 0.027 0.000 2.073 227 M HA -0.301 4.178 4.480 -0.001 0.000 0.258 227 M C 2.293 178.644 176.300 0.084 0.000 1.070 227 M CA 2.362 57.691 55.300 0.049 0.000 1.103 227 M CB -0.327 32.274 32.600 0.002 0.000 1.321 227 M HN 0.344 nan 8.290 nan 0.000 0.405 228 I N 0.259 120.871 120.570 0.070 0.000 2.179 228 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 228 I C 2.527 178.680 176.117 0.060 0.000 1.088 228 I CA 1.575 62.913 61.300 0.063 0.000 1.357 228 I CB -0.455 37.567 38.000 0.036 0.000 1.051 228 I HN 0.452 nan 8.210 nan 0.000 0.409 229 Q N 0.135 119.969 119.800 0.056 0.000 2.096 229 Q HA -0.305 4.034 4.340 -0.001 0.000 0.204 229 Q C 2.263 178.291 176.000 0.047 0.000 0.982 229 Q CA 1.695 57.528 55.803 0.051 0.000 0.850 229 Q CB -0.238 28.526 28.738 0.043 0.000 0.901 229 Q HN 0.579 nan 8.270 nan 0.000 0.422 230 Q N 0.241 120.067 119.800 0.044 0.000 2.061 230 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 230 Q C 2.178 178.194 176.000 0.026 0.000 0.984 230 Q CA 1.242 57.062 55.803 0.028 0.000 0.846 230 Q CB -0.125 28.628 28.738 0.024 0.000 0.902 230 Q HN 0.404 nan 8.270 nan 0.000 0.421 231 L N -0.429 120.832 121.223 0.062 0.000 2.056 231 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 231 L C 2.372 179.364 176.870 0.203 0.000 1.078 231 L CA 0.620 55.530 54.840 0.117 0.000 0.749 231 L CB -0.505 41.664 42.059 0.184 0.000 0.901 231 L HN 0.089 nan 8.230 nan 0.000 0.433 232 V N 0.427 120.417 119.914 0.125 0.000 2.287 232 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 232 V C 2.753 178.899 176.094 0.086 0.000 1.053 232 V CA 1.963 64.322 62.300 0.098 0.000 1.027 232 V CB -0.863 30.998 31.823 0.064 0.000 0.646 232 V HN 0.490 nan 8.190 nan 0.000 0.447 233 A N -0.457 122.404 122.820 0.069 0.000 2.015 233 A HA 0.022 4.341 4.320 -0.001 0.000 0.219 233 A C 2.347 179.964 177.584 0.054 0.000 1.163 233 A CA 1.749 53.815 52.037 0.048 0.000 0.646 233 A CB -0.522 18.497 19.000 0.031 0.000 0.806 233 A HN 0.557 nan 8.150 nan 0.000 0.448 234 A N -0.572 122.299 122.820 0.086 0.000 1.897 234 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 234 A C 2.163 179.880 177.584 0.221 0.000 1.181 234 A CA 1.595 53.702 52.037 0.117 0.000 0.620 234 A CB -0.535 18.470 19.000 0.009 0.000 0.821 234 A HN 0.636 nan 8.150 nan 0.000 0.443 235 Q N -0.781 119.181 119.800 0.270 0.000 2.084 235 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 235 Q C 1.905 177.893 176.000 -0.021 0.000 0.978 235 Q CA 1.831 57.681 55.803 0.078 0.000 0.844 235 Q CB -0.247 28.510 28.738 0.031 0.000 0.898 235 Q HN 0.513 nan 8.270 nan 0.000 0.426 236 L N 0.542 121.765 121.223 -0.001 0.000 2.109 236 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 236 L C 2.330 179.150 176.870 -0.085 0.000 1.086 236 L CA 1.793 56.606 54.840 -0.045 0.000 0.760 236 L CB -0.445 41.611 42.059 -0.005 0.000 0.910 236 L HN 0.306 nan 8.230 nan 0.000 0.437 237 Q N -1.491 118.282 119.800 -0.044 0.000 2.226 237 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 237 Q C 2.278 178.221 176.000 -0.096 0.000 0.975 237 Q CA 1.762 57.529 55.803 -0.059 0.000 0.866 237 Q CB -0.088 28.636 28.738 -0.023 0.000 0.915 237 Q HN 0.672 nan 8.270 nan 0.000 0.440 238 C N 0.791 120.039 119.300 -0.085 0.000 2.476 238 C HA -0.049 4.411 4.460 -0.001 0.000 0.278 238 C C 2.225 177.074 174.990 -0.234 0.000 1.274 238 C CA 0.568 59.513 59.018 -0.122 0.000 1.713 238 C CB -1.014 26.673 27.740 -0.089 0.000 2.039 238 C HN 0.593 nan 8.230 nan 0.000 0.484 239 N N 1.045 119.563 118.700 -0.303 0.000 2.244 239 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 239 N C 1.766 176.652 175.510 -1.041 0.000 1.016 239 N CA 0.839 53.559 53.050 -0.550 0.000 0.866 239 N CB -0.473 37.751 38.487 -0.440 0.000 0.980 239 N HN 0.525 nan 8.380 nan 0.000 0.430 240 K N 1.446 121.435 120.400 -0.685 0.000 2.148 240 K HA 0.011 4.331 4.320 -0.001 0.000 0.204 240 K C 1.662 178.047 176.600 -0.358 0.000 1.050 240 K CA 0.696 56.649 56.287 -0.556 0.000 0.942 240 K CB 0.127 32.510 32.500 -0.195 0.000 0.724 240 K HN 0.172 nan 8.250 nan 0.000 0.446 241 R N -0.062 120.272 120.500 -0.278 0.000 2.148 241 R HA -0.002 4.338 4.340 -0.001 0.000 0.223 241 R C 2.344 178.543 176.300 -0.168 0.000 1.088 241 R CA 0.996 56.995 56.100 -0.168 0.000 0.985 241 R CB -0.057 30.169 30.300 -0.124 0.000 0.880 241 R HN 0.113 nan 8.270 nan 0.000 0.451 242 S N 0.937 116.479 115.700 -0.264 0.000 2.370 242 S HA -0.116 4.353 4.470 -0.001 0.000 0.226 242 S C 1.693 176.288 174.600 -0.007 0.000 1.033 242 S CA 1.331 59.430 58.200 -0.168 0.000 1.011 242 S CB -0.343 62.739 63.200 -0.197 0.000 0.852 242 S HN 0.284 nan 8.310 nan 0.000 0.457 243 F N 1.925 121.828 119.950 -0.078 0.000 2.051 243 F HA -0.128 4.399 4.527 -0.001 0.000 0.296 243 F C 2.898 178.643 175.800 -0.092 0.000 1.122 243 F CA 0.676 58.623 58.000 -0.089 0.000 1.201 243 F CB -0.727 38.236 39.000 -0.063 0.000 0.978 243 F HN 0.116 nan 8.300 nan 0.000 0.472 244 S N -0.279 115.491 115.700 0.116 0.000 2.420 244 S HA -0.210 4.259 4.470 -0.001 0.000 0.237 244 S C 1.142 175.744 174.600 0.004 0.000 1.023 244 S CA 1.564 59.788 58.200 0.041 0.000 0.991 244 S CB -0.416 62.791 63.200 0.012 0.000 0.792 244 S HN 0.325 nan 8.310 nan 0.000 0.488 245 D N 0.824 121.213 120.400 -0.019 0.000 2.348 245 D HA 0.042 4.681 4.640 -0.001 0.000 0.211 245 D C 1.969 178.237 176.300 -0.052 0.000 0.998 245 D CA 0.225 54.202 54.000 -0.038 0.000 0.873 245 D CB -0.190 40.575 40.800 -0.059 0.000 0.925 245 D HN 0.421 nan 8.370 nan 0.000 0.524 246 Q N 0.397 120.137 119.800 -0.101 0.000 2.077 246 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 246 Q C -0.650 175.342 176.000 -0.014 0.000 0.989 246 Q CA 1.364 57.041 55.803 -0.210 0.000 0.853 246 Q CB -1.016 27.493 28.738 -0.381 0.000 0.907 246 Q HN 0.388 nan 8.270 nan 0.000 0.418 247 P HA -0.063 nan 4.420 nan 0.000 0.236 247 P C 0.391 177.739 177.300 0.080 0.000 1.177 247 P CA 1.036 64.183 63.100 0.078 0.000 0.773 247 P CB -0.024 31.708 31.700 0.053 0.000 0.878 248 K N -0.436 119.995 120.400 0.052 0.000 2.296 248 K HA 0.086 4.406 4.320 -0.001 0.000 0.200 248 K C 0.715 177.357 176.600 0.069 0.000 1.048 248 K CA 0.339 56.653 56.287 0.045 0.000 0.966 248 K CB -0.054 32.454 32.500 0.014 0.000 0.754 248 K HN 0.043 nan 8.250 nan 0.000 0.466 249 V N 2.552 122.531 119.914 0.108 0.000 2.583 249 V HA 0.007 4.126 4.120 -0.001 0.000 0.287 249 V C 0.418 176.650 176.094 0.231 0.000 1.051 249 V CA -0.289 62.094 62.300 0.139 0.000 1.010 249 V CB 1.355 33.263 31.823 0.142 0.000 0.988 249 V HN 0.197 nan 8.190 nan 0.000 0.478 250 T N 8.047 122.725 114.554 0.207 0.000 2.849 250 T HA 0.044 4.393 4.350 -0.001 0.000 0.289 250 T C -2.178 172.768 174.700 0.411 0.000 1.010 250 T CA -0.155 62.094 62.100 0.248 0.000 1.161 250 T CB 0.182 69.175 68.868 0.208 0.000 0.989 250 T HN 0.522 nan 8.240 nan 0.000 0.523 251 P HA -0.019 nan 4.420 nan 0.000 0.268 251 P C -0.352 177.042 177.300 0.157 0.000 1.208 251 P CA -0.427 62.809 63.100 0.226 0.000 0.777 251 P CB 0.441 32.215 31.700 0.123 0.000 0.875 252 W N 5.237 126.407 121.300 -0.218 0.000 2.388 252 W HA 0.197 4.856 4.660 -0.001 0.000 0.308 252 W C -2.307 174.111 176.519 -0.168 0.000 1.263 252 W CA -1.709 55.426 57.345 -0.351 0.000 1.286 252 W CB 0.366 29.511 29.460 -0.525 0.000 1.294 252 W HN 0.323 nan 8.180 nan 0.000 0.493 253 P HA 0.299 nan 4.420 nan 0.000 0.292 253 P C -0.700 176.389 177.300 -0.351 0.000 1.287 253 P CA -0.213 62.708 63.100 -0.299 0.000 0.800 253 P CB 1.730 33.274 31.700 -0.260 0.000 0.945 254 L N 1.942 123.086 121.223 -0.131 0.000 2.399 254 L HA 0.449 4.788 4.340 -0.001 0.000 0.266 254 L C 1.629 178.459 176.870 -0.067 0.000 1.114 254 L CA -0.406 54.403 54.840 -0.052 0.000 0.804 254 L CB 0.405 42.483 42.059 0.030 0.000 1.146 254 L HN 0.625 nan 8.230 nan 0.000 0.451 263 A N 0.139 122.908 122.820 -0.085 0.000 2.390 263 A HA 0.292 4.611 4.320 -0.001 0.000 0.232 263 A C 1.838 179.326 177.584 -0.161 0.000 1.233 263 A CA -0.046 51.919 52.037 -0.119 0.000 0.907 263 A CB -0.190 18.731 19.000 -0.131 0.000 0.967 263 A HN 0.050 nan 8.150 nan 0.000 0.512 264 R N -0.529 119.893 120.500 -0.130 0.000 2.073 264 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 264 R C 2.209 178.461 176.300 -0.080 0.000 1.134 264 R CA 1.834 57.855 56.100 -0.132 0.000 0.952 264 R CB -0.126 30.105 30.300 -0.114 0.000 0.850 264 R HN 0.544 nan 8.270 nan 0.000 0.433 265 Q N 0.853 120.624 119.800 -0.049 0.000 2.170 265 Q HA -0.177 4.162 4.340 -0.001 0.000 0.203 265 Q C 1.810 177.849 176.000 0.064 0.000 0.976 265 Q CA 1.675 57.492 55.803 0.023 0.000 0.858 265 Q CB 0.092 28.831 28.738 0.001 0.000 0.907 265 Q HN 0.359 nan 8.270 nan 0.000 0.433 266 Q N -1.027 118.760 119.800 -0.021 0.000 2.172 266 Q HA -0.040 4.299 4.340 -0.001 0.000 0.200 266 Q C 2.034 177.996 176.000 -0.062 0.000 0.964 266 Q CA 0.994 56.779 55.803 -0.030 0.000 0.855 266 Q CB 0.063 28.753 28.738 -0.080 0.000 0.918 266 Q HN 0.269 nan 8.270 nan 0.000 0.444 267 R N -0.440 119.928 120.500 -0.220 0.000 2.090 267 R HA -0.092 4.247 4.340 -0.001 0.000 0.228 267 R C 1.952 178.264 176.300 0.020 0.000 1.110 267 R CA 1.128 56.984 56.100 -0.406 0.000 0.973 267 R CB -0.221 29.614 30.300 -0.776 0.000 0.869 267 R HN 0.197 nan 8.270 nan 0.000 0.440 268 F N 1.318 121.235 119.950 -0.055 0.000 2.186 268 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 268 F C 2.169 178.054 175.800 0.143 0.000 1.090 268 F CA 1.171 59.201 58.000 0.049 0.000 1.307 268 F CB -0.167 38.838 39.000 0.009 0.000 1.019 268 F HN -0.041 nan 8.300 nan 0.000 0.489 269 A N -0.864 122.036 122.820 0.133 0.000 1.930 269 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 269 A C 1.996 179.630 177.584 0.083 0.000 1.175 269 A CA 1.722 53.795 52.037 0.059 0.000 0.627 269 A CB -1.318 17.748 19.000 0.109 0.000 0.815 269 A HN 0.641 nan 8.150 nan 0.000 0.443 270 H N -1.798 117.338 119.070 0.110 0.000 2.290 270 H HA -0.162 4.393 4.556 -0.001 0.000 0.298 270 H C 1.680 177.136 175.328 0.214 0.000 1.087 270 H CA 2.342 58.526 56.048 0.226 0.000 1.291 270 H CB -0.299 29.713 29.762 0.416 0.000 1.369 270 H HN 0.387 nan 8.280 nan 0.000 0.492 271 F N 0.373 120.375 119.950 0.087 0.000 2.134 271 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 271 F C 2.776 178.409 175.800 -0.279 0.000 1.097 271 F CA 1.730 59.641 58.000 -0.148 0.000 1.264 271 F CB -0.917 38.011 39.000 -0.121 0.000 1.001 271 F HN 0.173 nan 8.300 nan 0.000 0.479 272 T N -0.542 113.907 114.554 -0.175 0.000 2.737 272 T HA -0.225 4.124 4.350 -0.001 0.000 0.269 272 T C 1.846 176.441 174.700 -0.175 0.000 1.040 272 T CA 1.807 63.766 62.100 -0.234 0.000 1.142 272 T CB -0.231 68.438 68.868 -0.331 0.000 0.861 272 T HN 0.327 nan 8.240 nan 0.000 0.456 273 E N 0.338 120.442 120.200 -0.159 0.000 2.106 273 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 273 E C 2.206 178.668 176.600 -0.229 0.000 0.984 273 E CA 0.719 57.022 56.400 -0.163 0.000 0.806 273 E CB -0.165 29.460 29.700 -0.125 0.000 0.750 273 E HN 0.450 nan 8.360 nan 0.000 0.458 274 L N 0.380 121.400 121.223 -0.339 0.000 2.093 274 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 274 L C 2.534 179.168 176.870 -0.393 0.000 1.085 274 L CA 0.951 55.524 54.840 -0.445 0.000 0.755 274 L CB -0.459 41.139 42.059 -0.769 0.000 0.904 274 L HN 0.143 nan 8.230 nan 0.000 0.435 275 A N 0.311 122.936 122.820 -0.325 0.000 1.897 275 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 275 A C 2.228 179.692 177.584 -0.200 0.000 1.181 275 A CA 1.000 52.912 52.037 -0.207 0.000 0.620 275 A CB -0.490 18.486 19.000 -0.041 0.000 0.821 275 A HN 0.280 nan 8.150 nan 0.000 0.443 276 I N -0.178 120.273 120.570 -0.199 0.000 2.127 276 I HA -0.306 3.863 4.170 -0.001 0.000 0.241 276 I C 2.324 178.342 176.117 -0.164 0.000 1.075 276 I CA 1.549 62.738 61.300 -0.184 0.000 1.334 276 I CB -0.361 37.549 38.000 -0.150 0.000 1.040 276 I HN 0.309 nan 8.210 nan 0.000 0.405 277 I N -0.161 120.312 120.570 -0.163 0.000 2.151 277 I HA -0.382 3.787 4.170 -0.001 0.000 0.243 277 I C 2.778 178.806 176.117 -0.148 0.000 1.080 277 I CA 1.661 62.873 61.300 -0.147 0.000 1.339 277 I CB -0.371 37.538 38.000 -0.152 0.000 1.039 277 I HN 0.215 nan 8.210 nan 0.000 0.409 278 S N 0.122 115.720 115.700 -0.170 0.000 2.356 278 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 278 S C 2.124 176.645 174.600 -0.133 0.000 1.032 278 S CA 1.407 59.516 58.200 -0.152 0.000 1.005 278 S CB -0.267 62.837 63.200 -0.160 0.000 0.867 278 S HN 0.230 nan 8.310 nan 0.000 0.449 279 V N 1.775 121.600 119.914 -0.149 0.000 2.250 279 V HA -0.231 3.889 4.120 -0.001 0.000 0.250 279 V C 2.714 178.736 176.094 -0.121 0.000 1.060 279 V CA 2.453 64.662 62.300 -0.153 0.000 1.030 279 V CB -0.948 30.744 31.823 -0.218 0.000 0.643 279 V HN 0.518 nan 8.190 nan 0.000 0.445 280 Q N -0.029 119.702 119.800 -0.115 0.000 2.172 280 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 280 Q C 2.055 178.010 176.000 -0.076 0.000 0.964 280 Q CA 1.689 57.439 55.803 -0.088 0.000 0.855 280 Q CB -0.312 28.376 28.738 -0.082 0.000 0.918 280 Q HN 0.711 nan 8.270 nan 0.000 0.444 281 E N -0.278 119.870 120.200 -0.086 0.000 2.077 281 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 281 E C 1.908 178.477 176.600 -0.052 0.000 0.989 281 E CA 1.390 57.744 56.400 -0.076 0.000 0.800 281 E CB -0.164 29.472 29.700 -0.106 0.000 0.746 281 E HN 0.449 nan 8.360 nan 0.000 0.452 282 I N 0.491 121.016 120.570 -0.076 0.000 2.252 282 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 282 I C 2.367 178.447 176.117 -0.062 0.000 1.102 282 I CA 0.640 61.901 61.300 -0.065 0.000 1.385 282 I CB -0.205 37.740 38.000 -0.091 0.000 1.064 282 I HN -0.027 nan 8.210 nan 0.000 0.414 283 V N 0.932 120.802 119.914 -0.073 0.000 2.287 283 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 283 V C 2.088 178.140 176.094 -0.070 0.000 1.053 283 V CA 2.166 64.422 62.300 -0.072 0.000 1.027 283 V CB -0.645 31.150 31.823 -0.046 0.000 0.646 283 V HN 0.410 nan 8.190 nan 0.000 0.447 284 D N -0.814 119.562 120.400 -0.041 0.000 2.144 284 D HA -0.163 4.477 4.640 -0.001 0.000 0.199 284 D C 1.850 178.133 176.300 -0.028 0.000 0.984 284 D CA 1.188 55.170 54.000 -0.030 0.000 0.834 284 D CB -0.311 40.477 40.800 -0.020 0.000 0.955 284 D HN 0.463 nan 8.370 nan 0.000 0.465 285 F N 1.713 121.568 119.950 -0.158 0.000 2.102 285 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 285 F C 2.219 177.873 175.800 -0.245 0.000 1.105 285 F CA 1.499 59.396 58.000 -0.173 0.000 1.239 285 F CB -0.325 38.569 39.000 -0.175 0.000 0.991 285 F HN -0.060 nan 8.300 nan 0.000 0.474 286 A N 0.446 123.072 122.820 -0.324 0.000 1.908 286 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 286 A C 2.225 179.427 177.584 -0.638 0.000 1.181 286 A CA 1.982 53.549 52.037 -0.784 0.000 0.627 286 A CB -0.746 17.549 19.000 -1.175 0.000 0.818 286 A HN 0.492 nan 8.150 nan 0.000 0.445 287 K N -0.733 119.499 120.400 -0.279 0.000 2.209 287 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 287 K C 1.799 178.360 176.600 -0.065 0.000 1.048 287 K CA 1.121 57.392 56.287 -0.028 0.000 0.940 287 K CB -0.059 32.447 32.500 0.009 0.000 0.729 287 K HN 0.402 nan 8.250 nan 0.000 0.451 288 Q N 0.313 119.992 119.800 -0.201 0.000 2.432 288 Q HA 0.029 4.368 4.340 -0.001 0.000 0.205 288 Q C 0.235 176.098 176.000 -0.228 0.000 0.945 288 Q CA 0.399 56.080 55.803 -0.202 0.000 0.924 288 Q CB 0.206 28.797 28.738 -0.244 0.000 1.016 288 Q HN 0.053 nan 8.270 nan 0.000 0.503 289 V N 4.062 123.796 119.914 -0.301 0.000 2.415 289 V HA 0.107 4.226 4.120 -0.001 0.000 0.267 289 V C -2.113 174.074 176.094 0.154 0.000 1.042 289 V CA -1.368 60.836 62.300 -0.160 0.000 1.000 289 V CB 0.153 31.796 31.823 -0.299 0.000 1.015 289 V HN 0.032 nan 8.190 nan 0.000 0.478 290 P HA 0.148 nan 4.420 nan 0.000 0.261 290 P C 1.111 178.581 177.300 0.283 0.000 1.173 290 P CA 1.639 64.862 63.100 0.206 0.000 0.760 290 P CB 0.530 32.325 31.700 0.159 0.000 0.783 291 G N 2.574 111.492 108.800 0.197 0.000 2.299 291 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.237 291 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.237 291 G C 0.920 175.980 174.900 0.266 0.000 1.027 291 G CA 0.255 45.448 45.100 0.155 0.000 0.619 291 G HN 0.510 nan 8.290 nan 0.000 0.513 292 F N 1.542 121.685 119.950 0.323 0.000 2.171 292 F HA 0.264 4.790 4.527 -0.001 0.000 0.300 292 F C 2.365 178.254 175.800 0.149 0.000 1.090 292 F CA 2.057 60.257 58.000 0.333 0.000 1.293 292 F CB -0.106 38.994 39.000 0.167 0.000 1.013 292 F HN 0.207 nan 8.300 nan 0.000 0.486 293 L N -0.053 121.280 121.223 0.183 0.000 2.478 293 L HA -0.099 4.241 4.340 -0.001 0.000 0.223 293 L C 1.848 178.708 176.870 -0.017 0.000 1.140 293 L CA 0.234 55.104 54.840 0.050 0.000 0.842 293 L CB -0.485 41.634 42.059 0.101 0.000 0.953 293 L HN 0.142 nan 8.230 nan 0.000 0.452 294 Q N 0.049 119.849 119.800 0.000 0.000 2.435 294 Q HA 0.134 4.473 4.340 -0.001 0.000 0.207 294 Q C 0.692 176.660 176.000 -0.054 0.000 0.956 294 Q CA 0.503 56.295 55.803 -0.019 0.000 0.917 294 Q CB -0.095 28.641 28.738 -0.003 0.000 0.997 294 Q HN 0.445 nan 8.270 nan 0.000 0.497 295 L N 0.360 121.519 121.223 -0.105 0.000 2.436 295 L HA 0.281 4.620 4.340 -0.001 0.000 0.265 295 L C 1.059 177.847 176.870 -0.137 0.000 1.168 295 L CA -0.524 54.238 54.840 -0.130 0.000 0.815 295 L CB 0.267 42.209 42.059 -0.195 0.000 1.109 295 L HN 0.054 nan 8.230 nan 0.000 0.462 296 G N 0.650 109.394 108.800 -0.094 0.000 2.484 296 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.235 296 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.235 296 G C 0.793 175.632 174.900 -0.100 0.000 1.282 296 G CA -0.227 44.828 45.100 -0.076 0.000 0.857 296 G HN 0.854 nan 8.290 nan 0.000 0.571 297 R N 0.551 121.007 120.500 -0.073 0.000 2.096 297 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 297 R C 2.191 178.462 176.300 -0.049 0.000 1.127 297 R CA 2.080 58.141 56.100 -0.065 0.000 0.968 297 R CB -0.199 30.081 30.300 -0.033 0.000 0.861 297 R HN 0.764 nan 8.270 nan 0.000 0.440 298 E N 0.034 120.213 120.200 -0.035 0.000 2.077 298 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 298 E C 1.411 178.000 176.600 -0.018 0.000 0.989 298 E CA 1.406 57.795 56.400 -0.018 0.000 0.800 298 E CB -0.036 29.657 29.700 -0.011 0.000 0.746 298 E HN 0.433 nan 8.360 nan 0.000 0.452 299 D N 0.549 120.927 120.400 -0.037 0.000 2.149 299 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 299 D C 1.917 178.186 176.300 -0.052 0.000 0.972 299 D CA 0.825 54.806 54.000 -0.032 0.000 0.835 299 D CB -0.146 40.634 40.800 -0.033 0.000 0.966 299 D HN 0.212 nan 8.370 nan 0.000 0.476 300 Q N 0.199 119.911 119.800 -0.147 0.000 2.030 300 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 300 Q C 2.446 178.506 176.000 0.101 0.000 0.986 300 Q CA 0.933 56.627 55.803 -0.181 0.000 0.843 300 Q CB -0.084 28.465 28.738 -0.314 0.000 0.904 300 Q HN 0.332 nan 8.270 nan 0.000 0.420 301 I N 0.632 121.231 120.570 0.049 0.000 2.127 301 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 301 I C 2.468 178.621 176.117 0.059 0.000 1.075 301 I CA 1.150 62.484 61.300 0.057 0.000 1.334 301 I CB -0.489 37.526 38.000 0.026 0.000 1.040 301 I HN 0.203 nan 8.210 nan 0.000 0.405 302 A N 0.819 123.666 122.820 0.045 0.000 1.902 302 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 302 A C 2.314 179.938 177.584 0.066 0.000 1.181 302 A CA 1.397 53.464 52.037 0.049 0.000 0.623 302 A CB -0.867 18.155 19.000 0.037 0.000 0.818 302 A HN 0.393 nan 8.150 nan 0.000 0.443 303 L N -0.818 120.456 121.223 0.085 0.000 2.046 303 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 303 L C 2.551 179.472 176.870 0.086 0.000 1.077 303 L CA 1.141 56.042 54.840 0.102 0.000 0.747 303 L CB -0.494 41.660 42.059 0.158 0.000 0.896 303 L HN 0.389 nan 8.230 nan 0.000 0.432 304 L N -0.397 120.888 121.223 0.103 0.000 2.131 304 L HA -0.177 4.163 4.340 -0.001 0.000 0.206 304 L C 2.652 179.548 176.870 0.043 0.000 1.087 304 L CA 0.926 55.798 54.840 0.055 0.000 0.767 304 L CB -0.380 41.718 42.059 0.065 0.000 0.917 304 L HN 0.244 nan 8.230 nan 0.000 0.441 305 K N 0.669 121.101 120.400 0.053 0.000 2.032 305 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 305 K C 2.104 178.771 176.600 0.111 0.000 1.048 305 K CA 1.593 57.918 56.287 0.063 0.000 0.927 305 K CB -0.085 32.450 32.500 0.058 0.000 0.712 305 K HN 0.244 nan 8.250 nan 0.000 0.441 306 A N 0.623 123.498 122.820 0.091 0.000 1.873 306 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 306 A C 2.115 179.746 177.584 0.079 0.000 1.186 306 A CA 2.037 54.127 52.037 0.089 0.000 0.616 306 A CB -0.720 18.319 19.000 0.066 0.000 0.823 306 A HN 0.550 nan 8.150 nan 0.000 0.442 307 S N -1.625 114.107 115.700 0.053 0.000 2.528 307 S HA -0.035 4.434 4.470 -0.001 0.000 0.219 307 S C 1.653 176.269 174.600 0.026 0.000 0.985 307 S CA 1.241 59.456 58.200 0.025 0.000 0.914 307 S CB -0.711 62.487 63.200 -0.004 0.000 0.776 307 S HN 0.429 nan 8.310 nan 0.000 0.526 308 T N 3.188 117.777 114.554 0.058 0.000 2.607 308 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 308 T C 1.577 176.343 174.700 0.109 0.000 1.049 308 T CA 1.701 63.842 62.100 0.069 0.000 1.162 308 T CB -0.620 68.293 68.868 0.075 0.000 0.863 308 T HN 0.399 nan 8.240 nan 0.000 0.424 309 I N 1.570 122.246 120.570 0.176 0.000 2.185 309 I HA -0.204 3.965 4.170 -0.001 0.000 0.246 309 I C 2.189 178.279 176.117 -0.045 0.000 1.088 309 I CA 1.614 62.917 61.300 0.005 0.000 1.347 309 I CB -0.490 37.372 38.000 -0.231 0.000 1.041 309 I HN 0.358 nan 8.210 nan 0.000 0.415 310 E N -0.069 120.112 120.200 -0.031 0.000 2.107 310 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 310 E C 2.336 178.919 176.600 -0.029 0.000 0.982 310 E CA 1.543 57.908 56.400 -0.058 0.000 0.809 310 E CB -0.181 29.492 29.700 -0.045 0.000 0.756 310 E HN 0.542 nan 8.360 nan 0.000 0.459 311 I N 0.727 121.286 120.570 -0.019 0.000 2.315 311 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 311 I C 2.475 178.578 176.117 -0.022 0.000 1.117 311 I CA 0.900 62.182 61.300 -0.030 0.000 1.404 311 I CB -0.206 37.751 38.000 -0.073 0.000 1.071 311 I HN 0.133 nan 8.210 nan 0.000 0.419 312 M N 0.319 119.911 119.600 -0.012 0.000 2.106 312 M HA -0.247 4.232 4.480 -0.001 0.000 0.259 312 M C 2.292 178.612 176.300 0.033 0.000 1.068 312 M CA 2.021 57.321 55.300 -0.001 0.000 1.100 312 M CB -0.353 32.258 32.600 0.018 0.000 1.351 312 M HN 0.245 nan 8.290 nan 0.000 0.404 313 L N -0.985 120.252 121.223 0.023 0.000 2.131 313 L HA -0.162 4.178 4.340 -0.001 0.000 0.206 313 L C 2.354 179.343 176.870 0.199 0.000 1.087 313 L CA 0.240 55.109 54.840 0.049 0.000 0.767 313 L CB -0.607 41.392 42.059 -0.100 0.000 0.917 313 L HN 0.244 nan 8.230 nan 0.000 0.441 314 L N 0.106 121.460 121.223 0.218 0.000 2.043 314 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 314 L C 2.659 179.641 176.870 0.187 0.000 1.075 314 L CA 1.797 56.837 54.840 0.333 0.000 0.752 314 L CB -0.795 41.405 42.059 0.236 0.000 0.891 314 L HN 0.256 nan 8.230 nan 0.000 0.432 315 E N -1.244 118.988 120.200 0.053 0.000 2.072 315 E HA -0.115 4.235 4.350 -0.001 0.000 0.190 315 E C 2.051 178.655 176.600 0.006 0.000 0.982 315 E CA 1.430 57.802 56.400 -0.047 0.000 0.803 315 E CB -0.153 29.515 29.700 -0.052 0.000 0.755 315 E HN 0.470 nan 8.360 nan 0.000 0.453 316 T N 1.447 116.065 114.554 0.107 0.000 2.652 316 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 316 T C 1.953 176.660 174.700 0.012 0.000 1.039 316 T CA 1.790 63.972 62.100 0.136 0.000 1.153 316 T CB -0.303 68.679 68.868 0.190 0.000 0.863 316 T HN 0.269 nan 8.240 nan 0.000 0.428 317 A N 1.436 124.286 122.820 0.050 0.000 1.940 317 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 317 A C 2.280 179.887 177.584 0.038 0.000 1.176 317 A CA 1.934 53.986 52.037 0.025 0.000 0.631 317 A CB -0.635 18.400 19.000 0.059 0.000 0.814 317 A HN 0.440 nan 8.150 nan 0.000 0.446 318 R N -0.490 119.951 120.500 -0.098 0.000 2.120 318 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 318 R C 1.457 177.669 176.300 -0.146 0.000 1.123 318 R CA 1.420 57.317 56.100 -0.339 0.000 0.975 318 R CB -0.079 29.740 30.300 -0.802 0.000 0.866 318 R HN 0.507 nan 8.270 nan 0.000 0.446 319 R N -1.069 119.378 120.500 -0.089 0.000 2.393 319 R HA 0.042 4.381 4.340 -0.001 0.000 0.244 319 R C -0.536 175.730 176.300 -0.057 0.000 0.920 319 R CA -0.345 55.706 56.100 -0.081 0.000 1.076 319 R CB 0.274 30.507 30.300 -0.112 0.000 1.119 319 R HN 0.093 nan 8.270 nan 0.000 0.524 320 Y N 1.851 122.073 120.300 -0.130 0.000 2.442 320 Y HA 0.118 4.667 4.550 -0.001 0.000 0.330 320 Y C -0.167 175.712 175.900 -0.035 0.000 1.129 320 Y CA -0.826 57.207 58.100 -0.112 0.000 1.365 320 Y CB 0.404 38.794 38.460 -0.115 0.000 1.233 320 Y HN -0.109 nan 8.280 nan 0.000 0.529 321 N N 5.234 123.558 118.700 -0.627 0.000 2.469 321 N HA 0.063 4.802 4.740 -0.001 0.000 0.253 321 N C 0.759 175.680 175.510 -0.981 0.000 0.970 321 N CA -0.341 52.296 53.050 -0.688 0.000 0.940 321 N CB 0.326 38.549 38.487 -0.441 0.000 1.128 321 N HN 0.869 nan 8.380 nan 0.000 0.503 322 H N 2.470 121.182 119.070 -0.596 0.000 2.389 322 H HA 0.002 4.558 4.556 -0.001 0.000 0.299 322 H C 0.672 175.883 175.328 -0.196 0.000 1.081 322 H CA 0.877 56.700 56.048 -0.376 0.000 1.345 322 H CB 0.223 29.916 29.762 -0.116 0.000 1.393 322 H HN 0.595 nan 8.280 nan 0.000 0.520 323 E N 0.674 120.660 120.200 -0.356 0.000 2.023 323 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 323 E C 2.254 178.763 176.600 -0.152 0.000 1.003 323 E CA 2.381 58.666 56.400 -0.191 0.000 0.809 323 E CB -0.003 29.559 29.700 -0.229 0.000 0.755 323 E HN 0.679 nan 8.360 nan 0.000 0.449 324 T N -2.185 112.243 114.554 -0.210 0.000 3.065 324 T HA 0.030 4.379 4.350 -0.001 0.000 0.252 324 T C 0.424 175.076 174.700 -0.080 0.000 1.099 324 T CA 0.246 62.268 62.100 -0.130 0.000 1.063 324 T CB 0.154 68.943 68.868 -0.132 0.000 0.948 324 T HN 0.141 nan 8.240 nan 0.000 0.506 325 E N -0.412 119.718 120.200 -0.117 0.000 2.791 325 E HA -0.164 4.185 4.350 -0.001 0.000 0.271 325 E C -0.481 176.269 176.600 0.250 0.000 1.044 325 E CA 0.499 56.947 56.400 0.081 0.000 0.814 325 E CB -2.601 27.169 29.700 0.117 0.000 1.400 325 E HN 0.632 nan 8.360 nan 0.000 0.423 326 C N 0.020 119.363 119.300 0.071 0.000 2.667 326 C HA 0.744 5.203 4.460 -0.001 0.000 0.323 326 C C 0.669 175.717 174.990 0.097 0.000 1.214 326 C CA -0.720 58.410 59.018 0.187 0.000 1.721 326 C CB 1.174 28.950 27.740 0.059 0.000 2.275 326 C HN 0.245 nan 8.230 nan 0.000 0.491 327 I N 1.185 121.842 120.570 0.145 0.000 2.412 327 I HA 0.323 4.493 4.170 -0.001 0.000 0.296 327 I C 0.149 176.150 176.117 -0.193 0.000 0.987 327 I CA 0.306 61.546 61.300 -0.100 0.000 1.180 327 I CB 1.682 39.518 38.000 -0.272 0.000 1.340 327 I HN 0.578 nan 8.210 nan 0.000 0.455 328 T N 6.379 120.786 114.554 -0.245 0.000 2.832 328 T HA 0.460 4.809 4.350 -0.001 0.000 0.313 328 T C -0.298 174.322 174.700 -0.134 0.000 1.035 328 T CA -0.218 61.809 62.100 -0.121 0.000 0.950 328 T CB -0.184 68.652 68.868 -0.054 0.000 0.984 328 T HN 0.135 nan 8.240 nan 0.000 0.486 329 F N 3.133 123.250 119.950 0.279 0.000 2.371 329 F HA 0.515 5.041 4.527 -0.001 0.000 0.329 329 F C 1.291 177.168 175.800 0.129 0.000 1.107 329 F CA -1.111 56.984 58.000 0.159 0.000 1.137 329 F CB 0.496 39.536 39.000 0.066 0.000 1.214 329 F HN 0.432 nan 8.300 nan 0.000 0.536 330 L N -0.050 121.328 121.223 0.257 0.000 6.223 330 L HA -0.465 3.875 4.340 -0.001 0.000 0.053 330 L C 1.721 178.717 176.870 0.210 0.000 2.244 330 L CA 1.422 56.340 54.840 0.129 0.000 1.647 330 L CB -1.101 40.913 42.059 -0.075 0.000 2.769 330 L HN 0.731 nan 8.230 nan 0.000 1.016 331 K N 0.407 120.835 120.400 0.046 0.000 2.078 331 K HA -0.078 4.241 4.320 -0.001 0.000 0.203 331 K C 0.742 177.270 176.600 -0.120 0.000 1.043 331 K CA 1.931 58.151 56.287 -0.111 0.000 0.960 331 K CB 0.124 32.476 32.500 -0.247 0.000 0.761 331 K HN 0.838 nan 8.250 nan 0.000 0.448 332 D N -1.629 118.737 120.400 -0.057 0.000 2.640 332 D HA 0.076 4.715 4.640 -0.001 0.000 0.282 332 D C -0.801 175.634 176.300 0.224 0.000 1.558 332 D CA -0.529 53.494 54.000 0.038 0.000 0.820 332 D CB -0.343 40.456 40.800 -0.001 0.000 1.243 332 D HN -0.111 nan 8.370 nan 0.000 0.456 333 F N 2.891 122.855 119.950 0.023 0.000 2.438 333 F HA 0.386 4.912 4.527 -0.001 0.000 0.360 333 F C 0.979 176.668 175.800 -0.186 0.000 1.118 333 F CA -1.075 56.897 58.000 -0.047 0.000 1.164 333 F CB 0.746 39.887 39.000 0.235 0.000 1.131 333 F HN -0.038 nan 8.300 nan 0.000 0.527 334 T N 2.002 116.369 114.554 -0.311 0.000 2.859 334 T HA 0.704 5.054 4.350 -0.001 0.000 0.281 334 T C -1.169 173.183 174.700 -0.581 0.000 1.005 334 T CA -0.544 61.384 62.100 -0.287 0.000 1.025 334 T CB 1.202 69.979 68.868 -0.152 0.000 0.977 334 T HN 0.264 nan 8.240 nan 0.000 0.458 335 Y N 1.105 121.437 120.300 0.053 0.000 2.386 335 Y HA 0.546 5.096 4.550 -0.001 0.000 0.334 335 Y C 0.644 176.773 175.900 0.382 0.000 1.002 335 Y CA -1.040 57.178 58.100 0.195 0.000 1.068 335 Y CB 2.108 40.803 38.460 0.392 0.000 1.203 335 Y HN 1.018 nan 8.280 nan 0.000 0.443 336 S N 1.080 117.034 115.700 0.423 0.000 2.719 336 S HA 0.432 4.902 4.470 -0.001 0.000 0.285 336 S C 0.956 175.731 174.600 0.292 0.000 1.137 336 S CA -0.901 57.485 58.200 0.310 0.000 1.012 336 S CB 1.522 64.793 63.200 0.118 0.000 1.134 336 S HN 0.721 nan 8.310 nan 0.000 0.544 337 K N 0.212 120.467 120.400 -0.242 0.000 2.103 337 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 337 K C 1.290 177.902 176.600 0.020 0.000 1.048 337 K CA 1.809 57.816 56.287 -0.467 0.000 0.930 337 K CB -0.295 31.791 32.500 -0.690 0.000 0.716 337 K HN 0.526 nan 8.250 nan 0.000 0.444 338 D N 0.723 121.169 120.400 0.077 0.000 2.144 338 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 338 D C 1.452 177.925 176.300 0.290 0.000 0.978 338 D CA 0.997 55.102 54.000 0.175 0.000 0.833 338 D CB -0.202 40.670 40.800 0.121 0.000 0.961 338 D HN 0.124 nan 8.370 nan 0.000 0.470 339 D N -0.213 120.385 120.400 0.330 0.000 2.149 339 D HA -0.139 4.500 4.640 -0.001 0.000 0.198 339 D C 1.929 178.465 176.300 0.393 0.000 0.990 339 D CA 0.551 54.793 54.000 0.404 0.000 0.839 339 D CB -0.346 40.652 40.800 0.329 0.000 0.948 339 D HN 0.201 nan 8.370 nan 0.000 0.460 340 F N 0.271 120.370 119.950 0.249 0.000 2.171 340 F HA -0.140 4.387 4.527 -0.001 0.000 0.300 340 F C 2.431 178.311 175.800 0.134 0.000 1.090 340 F CA 1.052 59.159 58.000 0.178 0.000 1.293 340 F CB -0.576 38.657 39.000 0.389 0.000 1.013 340 F HN 0.106 nan 8.300 nan 0.000 0.486 341 H N -0.058 119.176 119.070 0.273 0.000 2.395 341 H HA 0.018 4.573 4.556 -0.001 0.000 0.299 341 H C 2.292 177.691 175.328 0.119 0.000 1.070 341 H CA 1.572 57.723 56.048 0.171 0.000 1.356 341 H CB -0.018 29.821 29.762 0.129 0.000 1.401 341 H HN 0.045 nan 8.280 nan 0.000 0.524 342 R N -0.388 120.149 120.500 0.060 0.000 2.115 342 R HA 0.054 4.394 4.340 -0.001 0.000 0.230 342 R C 2.150 178.406 176.300 -0.074 0.000 1.111 342 R CA 0.843 56.932 56.100 -0.019 0.000 0.976 342 R CB -0.046 30.346 30.300 0.154 0.000 0.870 342 R HN 0.339 nan 8.270 nan 0.000 0.445 343 A N -0.141 122.652 122.820 -0.046 0.000 2.239 343 A HA 0.147 4.466 4.320 -0.001 0.000 0.209 343 A C 1.314 178.915 177.584 0.029 0.000 1.171 343 A CA 0.984 52.922 52.037 -0.165 0.000 0.768 343 A CB -0.129 18.390 19.000 -0.801 0.000 0.790 343 A HN 0.466 nan 8.150 nan 0.000 0.478 344 G N -1.821 106.985 108.800 0.011 0.000 2.148 344 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.203 344 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.203 344 G C -0.018 174.978 174.900 0.161 0.000 0.993 344 G CA 0.060 45.194 45.100 0.056 0.000 0.661 344 G HN 0.376 nan 8.290 nan 0.000 0.518 345 L N 0.343 121.710 121.223 0.239 0.000 2.399 345 L HA 0.525 4.864 4.340 -0.001 0.000 0.265 345 L C 0.982 178.083 176.870 0.385 0.000 1.089 345 L CA -0.862 54.200 54.840 0.369 0.000 0.802 345 L CB 1.045 43.410 42.059 0.510 0.000 1.180 345 L HN 0.157 nan 8.230 nan 0.000 0.454 346 Q N 0.189 120.209 119.800 0.367 0.000 2.299 346 Q HA 0.127 4.466 4.340 -0.001 0.000 0.246 346 Q C 0.925 177.093 176.000 0.280 0.000 0.935 346 Q CA -0.483 55.499 55.803 0.297 0.000 0.887 346 Q CB 2.023 30.898 28.738 0.227 0.000 1.223 346 Q HN 0.463 nan 8.270 nan 0.000 0.439 347 V N 2.359 122.370 119.914 0.163 0.000 2.469 347 V HA -0.280 3.839 4.120 -0.001 0.000 0.251 347 V C 1.484 177.644 176.094 0.110 0.000 1.064 347 V CA 1.932 64.279 62.300 0.079 0.000 1.066 347 V CB -0.440 31.368 31.823 -0.025 0.000 0.667 347 V HN 0.744 nan 8.190 nan 0.000 0.461 348 E N -0.468 119.814 120.200 0.136 0.000 2.160 348 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 348 E C 1.794 178.533 176.600 0.232 0.000 0.991 348 E CA 1.478 57.964 56.400 0.144 0.000 0.810 348 E CB -0.264 29.509 29.700 0.122 0.000 0.742 348 E HN 0.661 nan 8.360 nan 0.000 0.466 349 F N -0.333 119.676 119.950 0.098 0.000 2.383 349 F HA 0.211 4.737 4.527 -0.001 0.000 0.287 349 F C 1.669 177.565 175.800 0.160 0.000 1.069 349 F CA 0.260 58.333 58.000 0.123 0.000 1.402 349 F CB -0.160 38.931 39.000 0.152 0.000 1.116 349 F HN -0.095 nan 8.300 nan 0.000 0.549 350 I N 0.592 121.218 120.570 0.094 0.000 2.179 350 I HA -0.324 3.846 4.170 -0.001 0.000 0.242 350 I C 2.098 178.239 176.117 0.041 0.000 1.088 350 I CA 1.145 62.466 61.300 0.034 0.000 1.357 350 I CB -0.702 37.390 38.000 0.152 0.000 1.051 350 I HN 0.113 nan 8.210 nan 0.000 0.409 351 N N 0.929 119.649 118.700 0.034 0.000 2.018 351 N HA -0.166 4.573 4.740 -0.001 0.000 0.196 351 N C -0.602 174.936 175.510 0.047 0.000 1.043 351 N CA 1.790 54.854 53.050 0.023 0.000 0.856 351 N CB -1.903 36.594 38.487 0.016 0.000 1.042 351 N HN 0.222 nan 8.380 nan 0.000 0.423 352 P HA -0.055 nan 4.420 nan 0.000 0.216 352 P C 1.568 178.873 177.300 0.010 0.000 1.150 352 P CA 0.870 63.992 63.100 0.038 0.000 0.837 352 P CB 0.013 31.749 31.700 0.059 0.000 0.786 353 I N -2.130 118.389 120.570 -0.086 0.000 2.127 353 I HA -0.276 3.893 4.170 -0.001 0.000 0.241 353 I C 2.011 178.010 176.117 -0.196 0.000 1.075 353 I CA 1.669 62.865 61.300 -0.174 0.000 1.334 353 I CB -0.647 37.142 38.000 -0.351 0.000 1.040 353 I HN -0.135 nan 8.210 nan 0.000 0.405 354 F N 0.331 120.127 119.950 -0.257 0.000 2.325 354 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 354 F C 2.562 178.187 175.800 -0.292 0.000 1.090 354 F CA 1.020 58.819 58.000 -0.335 0.000 1.392 354 F CB -0.282 38.552 39.000 -0.278 0.000 1.053 354 F HN 0.063 nan 8.300 nan 0.000 0.521 355 E N -0.060 120.148 120.200 0.014 0.000 2.107 355 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 355 E C 2.144 178.738 176.600 -0.009 0.000 0.982 355 E CA 0.850 57.250 56.400 -0.001 0.000 0.809 355 E CB -0.434 29.288 29.700 0.036 0.000 0.756 355 E HN 0.399 nan 8.360 nan 0.000 0.459 356 F N 1.372 121.244 119.950 -0.130 0.000 2.146 356 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 356 F C 2.418 178.118 175.800 -0.166 0.000 1.096 356 F CA 1.535 59.463 58.000 -0.119 0.000 1.275 356 F CB -0.291 38.652 39.000 -0.096 0.000 1.008 356 F HN -0.074 nan 8.300 nan 0.000 0.480 357 S N 1.269 116.812 115.700 -0.261 0.000 2.359 357 S HA -0.258 4.211 4.470 -0.001 0.000 0.224 357 S C 1.987 176.314 174.600 -0.455 0.000 1.035 357 S CA 1.741 59.662 58.200 -0.465 0.000 1.018 357 S CB -0.543 62.170 63.200 -0.812 0.000 0.876 357 S HN 0.581 nan 8.310 nan 0.000 0.448 358 R N 1.558 121.781 120.500 -0.461 0.000 2.148 358 R HA 0.228 4.568 4.340 -0.001 0.000 0.223 358 R C 2.262 178.491 176.300 -0.117 0.000 1.088 358 R CA 1.027 57.023 56.100 -0.172 0.000 0.985 358 R CB -0.521 29.746 30.300 -0.055 0.000 0.880 358 R HN 0.312 nan 8.270 nan 0.000 0.451 359 A N 1.932 124.641 122.820 -0.185 0.000 1.877 359 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 359 A C 2.239 179.677 177.584 -0.243 0.000 1.186 359 A CA 1.354 53.279 52.037 -0.186 0.000 0.620 359 A CB -0.338 18.550 19.000 -0.187 0.000 0.822 359 A HN 0.203 nan 8.150 nan 0.000 0.443 360 M N -0.669 118.698 119.600 -0.389 0.000 2.149 360 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 360 M C 2.120 178.341 176.300 -0.132 0.000 1.064 360 M CA 1.936 57.034 55.300 -0.337 0.000 1.102 360 M CB -1.212 31.145 32.600 -0.406 0.000 1.369 360 M HN 0.572 nan 8.290 nan 0.000 0.408 361 R N 0.589 121.053 120.500 -0.060 0.000 2.148 361 R HA -0.062 4.277 4.340 -0.001 0.000 0.227 361 R C 2.008 178.279 176.300 -0.048 0.000 1.103 361 R CA 1.422 57.522 56.100 0.000 0.000 0.983 361 R CB -0.293 30.060 30.300 0.087 0.000 0.874 361 R HN 0.313 nan 8.270 nan 0.000 0.451 362 R N -0.069 120.394 120.500 -0.061 0.000 2.115 362 R HA 0.029 4.369 4.340 -0.001 0.000 0.230 362 R C 1.964 178.232 176.300 -0.054 0.000 1.111 362 R CA 1.403 57.469 56.100 -0.056 0.000 0.976 362 R CB -0.256 30.013 30.300 -0.052 0.000 0.870 362 R HN 0.266 nan 8.270 nan 0.000 0.445 363 L N -0.238 120.943 121.223 -0.070 0.000 2.395 363 L HA 0.127 4.466 4.340 -0.001 0.000 0.218 363 L C 0.996 177.841 176.870 -0.040 0.000 1.130 363 L CA 0.421 55.224 54.840 -0.061 0.000 0.826 363 L CB -0.350 41.653 42.059 -0.094 0.000 0.941 363 L HN 0.370 nan 8.230 nan 0.000 0.451 364 G N 1.643 110.423 108.800 -0.033 0.000 2.350 364 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.298 364 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.298 364 G C 0.083 174.997 174.900 0.024 0.000 1.037 364 G CA -0.159 44.939 45.100 -0.002 0.000 1.074 364 G HN 0.220 nan 8.290 nan 0.000 0.511 365 L N 0.419 121.648 121.223 0.010 0.000 2.397 365 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 365 L C 1.048 178.009 176.870 0.151 0.000 1.148 365 L CA -0.380 54.456 54.840 -0.007 0.000 0.825 365 L CB 0.414 42.262 42.059 -0.351 0.000 1.117 365 L HN 0.561 nan 8.230 nan 0.000 0.456 366 D N 0.310 120.801 120.400 0.151 0.000 2.530 366 D HA 0.085 4.725 4.640 -0.001 0.000 0.282 366 D C 0.338 176.766 176.300 0.213 0.000 1.204 366 D CA -0.459 53.650 54.000 0.181 0.000 1.093 366 D CB 0.499 41.402 40.800 0.171 0.000 1.154 366 D HN 0.338 nan 8.370 nan 0.000 0.593 367 D N -0.954 119.532 120.400 0.143 0.000 2.123 367 D HA 0.003 4.643 4.640 -0.001 0.000 0.200 367 D C 1.926 178.264 176.300 0.063 0.000 0.976 367 D CA 1.941 56.007 54.000 0.110 0.000 0.831 367 D CB -0.607 40.235 40.800 0.069 0.000 0.974 367 D HN 0.477 nan 8.370 nan 0.000 0.469 368 A N 1.013 123.812 122.820 -0.036 0.000 1.873 368 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 368 A C 2.048 179.493 177.584 -0.232 0.000 1.186 368 A CA 1.412 53.326 52.037 -0.206 0.000 0.616 368 A CB -0.541 18.144 19.000 -0.525 0.000 0.823 368 A HN 0.181 nan 8.150 nan 0.000 0.442 369 E N -1.369 118.692 120.200 -0.232 0.000 2.077 369 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 369 E C 1.843 178.397 176.600 -0.078 0.000 0.989 369 E CA 1.543 57.861 56.400 -0.135 0.000 0.800 369 E CB -0.344 29.320 29.700 -0.060 0.000 0.746 369 E HN 0.792 nan 8.360 nan 0.000 0.452 370 Y N 0.649 120.929 120.300 -0.035 0.000 2.145 370 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 370 Y C 2.494 178.366 175.900 -0.046 0.000 1.145 370 Y CA 1.171 59.250 58.100 -0.035 0.000 1.148 370 Y CB -0.186 38.247 38.460 -0.045 0.000 0.981 370 Y HN 0.061 nan 8.280 nan 0.000 0.507 371 A N -0.246 122.649 122.820 0.126 0.000 1.902 371 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 371 A C 2.173 179.850 177.584 0.154 0.000 1.181 371 A CA 1.491 53.602 52.037 0.124 0.000 0.623 371 A CB -1.019 18.078 19.000 0.163 0.000 0.818 371 A HN 0.486 nan 8.150 nan 0.000 0.443 372 L N -0.805 120.478 121.223 0.099 0.000 2.093 372 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 372 L C 2.540 179.475 176.870 0.107 0.000 1.085 372 L CA 0.862 55.776 54.840 0.125 0.000 0.755 372 L CB -0.337 41.779 42.059 0.096 0.000 0.904 372 L HN 0.382 nan 8.230 nan 0.000 0.435 373 L N -0.530 120.732 121.223 0.065 0.000 2.141 373 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 373 L C 2.410 179.307 176.870 0.046 0.000 1.094 373 L CA 1.233 56.103 54.840 0.050 0.000 0.763 373 L CB -0.129 41.924 42.059 -0.009 0.000 0.908 373 L HN 0.266 nan 8.230 nan 0.000 0.437 374 I N -0.519 120.074 120.570 0.039 0.000 2.252 374 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 374 I C 2.726 178.843 176.117 0.000 0.000 1.102 374 I CA 1.102 62.403 61.300 0.001 0.000 1.385 374 I CB -0.383 37.556 38.000 -0.102 0.000 1.064 374 I HN 0.182 nan 8.210 nan 0.000 0.414 375 A N 0.979 123.805 122.820 0.010 0.000 1.930 375 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 375 A C 2.292 179.799 177.584 -0.128 0.000 1.175 375 A CA 1.371 53.293 52.037 -0.191 0.000 0.627 375 A CB -0.754 17.955 19.000 -0.486 0.000 0.815 375 A HN 0.365 nan 8.150 nan 0.000 0.443 376 I N 0.036 120.618 120.570 0.021 0.000 2.226 376 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 376 I C 2.556 178.729 176.117 0.093 0.000 1.100 376 I CA 1.456 62.838 61.300 0.137 0.000 1.374 376 I CB -0.430 37.663 38.000 0.156 0.000 1.057 376 I HN 0.490 nan 8.210 nan 0.000 0.413 377 N N 1.779 120.499 118.700 0.034 0.000 2.069 377 N HA -0.196 4.543 4.740 -0.001 0.000 0.191 377 N C 2.002 177.498 175.510 -0.022 0.000 1.031 377 N CA 1.616 54.675 53.050 0.015 0.000 0.852 377 N CB -0.066 38.423 38.487 0.004 0.000 1.018 377 N HN 0.303 nan 8.380 nan 0.000 0.423 378 I N -0.006 120.492 120.570 -0.120 0.000 2.194 378 I HA -0.254 3.916 4.170 -0.001 0.000 0.246 378 I C 0.627 176.609 176.117 -0.225 0.000 1.093 378 I CA 1.137 62.282 61.300 -0.259 0.000 1.355 378 I CB -0.380 37.303 38.000 -0.528 0.000 1.046 378 I HN 0.014 nan 8.210 nan 0.000 0.413 379 F N 1.586 121.578 119.950 0.070 0.000 2.871 379 F HA 0.167 4.693 4.527 -0.001 0.000 0.317 379 F C 0.653 176.501 175.800 0.081 0.000 1.193 379 F CA -0.551 57.506 58.000 0.096 0.000 1.311 379 F CB -0.268 38.800 39.000 0.113 0.000 1.380 379 F HN -0.130 nan 8.300 nan 0.000 0.557 380 S N 0.505 116.316 115.700 0.184 0.000 2.475 380 S HA 0.416 4.885 4.470 -0.001 0.000 0.281 380 S C 1.063 175.738 174.600 0.125 0.000 1.198 380 S CA -0.523 57.757 58.200 0.134 0.000 1.063 380 S CB 1.789 65.039 63.200 0.084 0.000 0.972 380 S HN 0.515 nan 8.310 nan 0.000 0.486 381 A N 2.206 125.092 122.820 0.110 0.000 2.119 381 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 381 A C 1.499 179.123 177.584 0.067 0.000 1.152 381 A CA 0.793 52.885 52.037 0.091 0.000 0.708 381 A CB -0.273 18.774 19.000 0.077 0.000 0.805 381 A HN 0.817 nan 8.150 nan 0.000 0.460 382 D N -0.615 119.821 120.400 0.059 0.000 2.328 382 D HA 0.003 4.642 4.640 -0.001 0.000 0.221 382 D C 0.250 176.575 176.300 0.043 0.000 1.072 382 D CA -0.277 53.751 54.000 0.045 0.000 0.850 382 D CB -0.227 40.596 40.800 0.038 0.000 0.922 382 D HN 0.049 nan 8.370 nan 0.000 0.516 383 R N 1.543 122.074 120.500 0.051 0.000 2.679 383 R HA 0.270 4.609 4.340 -0.001 0.000 0.268 383 R C -2.187 174.138 176.300 0.043 0.000 1.044 383 R CA -1.576 54.553 56.100 0.048 0.000 1.105 383 R CB -0.938 29.396 30.300 0.057 0.000 0.989 383 R HN 0.122 nan 8.270 nan 0.000 0.447 384 P HA 0.094 nan 4.420 nan 0.000 0.269 384 P C -0.294 177.027 177.300 0.035 0.000 1.209 384 P CA -0.044 63.077 63.100 0.035 0.000 0.776 384 P CB 0.435 32.156 31.700 0.035 0.000 0.876 385 N N -1.439 117.278 118.700 0.029 0.000 2.782 385 N HA -0.115 4.624 4.740 -0.001 0.000 0.251 385 N C -0.733 174.792 175.510 0.025 0.000 1.101 385 N CA 0.482 53.547 53.050 0.025 0.000 0.764 385 N CB -1.921 36.581 38.487 0.025 0.000 1.122 385 N HN 0.158 nan 8.380 nan 0.000 0.561 386 V N 1.462 121.393 119.914 0.029 0.000 2.488 386 V HA 0.038 4.157 4.120 -0.001 0.000 0.277 386 V C 1.699 177.806 176.094 0.021 0.000 1.046 386 V CA 0.171 62.489 62.300 0.029 0.000 0.986 386 V CB 1.634 33.483 31.823 0.042 0.000 0.989 386 V HN 0.202 nan 8.190 nan 0.000 0.475 387 Q N 2.582 122.390 119.800 0.014 0.000 2.212 387 Q HA 0.054 4.393 4.340 -0.001 0.000 0.199 387 Q C 0.301 176.307 176.000 0.010 0.000 0.950 387 Q CA 0.873 56.681 55.803 0.009 0.000 0.863 387 Q CB 0.391 29.130 28.738 0.002 0.000 0.944 387 Q HN 0.756 nan 8.270 nan 0.000 0.465 388 E N 0.837 121.044 120.200 0.011 0.000 3.406 388 E HA 0.097 4.447 4.350 -0.001 0.000 0.210 388 E C -2.012 174.603 176.600 0.025 0.000 1.167 388 E CA -1.413 54.994 56.400 0.012 0.000 1.132 388 E CB 0.981 30.683 29.700 0.003 0.000 1.309 388 E HN 0.157 nan 8.360 nan 0.000 0.424 389 P HA -0.153 nan 4.420 nan 0.000 0.218 389 P C 1.500 178.823 177.300 0.040 0.000 1.149 389 P CA 0.972 64.099 63.100 0.044 0.000 0.817 389 P CB 0.293 32.016 31.700 0.039 0.000 0.785 390 G N 0.592 109.407 108.800 0.025 0.000 2.440 390 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 390 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 390 G C 1.874 176.780 174.900 0.010 0.000 1.154 390 G CA 0.380 45.490 45.100 0.017 0.000 0.767 390 G HN 0.157 nan 8.290 nan 0.000 0.552 391 R N -0.014 120.490 120.500 0.006 0.000 2.092 391 R HA 0.011 4.350 4.340 -0.001 0.000 0.231 391 R C 2.748 179.040 176.300 -0.013 0.000 1.119 391 R CA 0.887 56.980 56.100 -0.010 0.000 0.970 391 R CB -0.909 29.384 30.300 -0.012 0.000 0.864 391 R HN 0.367 nan 8.270 nan 0.000 0.440 392 V N 1.080 121.017 119.914 0.039 0.000 2.343 392 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 392 V C 2.385 178.524 176.094 0.076 0.000 1.051 392 V CA 1.963 64.328 62.300 0.108 0.000 1.036 392 V CB -0.487 31.441 31.823 0.175 0.000 0.654 392 V HN 0.389 nan 8.190 nan 0.000 0.451 393 E N 0.137 120.372 120.200 0.059 0.000 2.150 393 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 393 E C 2.176 178.788 176.600 0.020 0.000 0.985 393 E CA 1.150 57.584 56.400 0.057 0.000 0.814 393 E CB -0.178 29.552 29.700 0.050 0.000 0.752 393 E HN 0.584 nan 8.360 nan 0.000 0.466 394 A N 0.465 123.276 122.820 -0.016 0.000 2.014 394 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 394 A C 2.033 179.558 177.584 -0.099 0.000 1.163 394 A CA 0.643 52.655 52.037 -0.042 0.000 0.652 394 A CB -0.301 18.674 19.000 -0.041 0.000 0.808 394 A HN 0.268 nan 8.150 nan 0.000 0.449 395 L N -1.083 120.023 121.223 -0.194 0.000 2.240 395 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 395 L C 2.677 179.374 176.870 -0.288 0.000 1.106 395 L CA 1.084 55.685 54.840 -0.398 0.000 0.793 395 L CB -0.356 41.188 42.059 -0.857 0.000 0.927 395 L HN 0.498 nan 8.230 nan 0.000 0.446 396 Q N 0.101 119.852 119.800 -0.082 0.000 2.167 396 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 396 Q C 2.193 178.319 176.000 0.211 0.000 0.970 396 Q CA 1.303 57.239 55.803 0.221 0.000 0.855 396 Q CB 0.071 28.952 28.738 0.239 0.000 0.911 396 Q HN 0.513 nan 8.270 nan 0.000 0.438 397 Q N -0.078 119.769 119.800 0.080 0.000 2.014 397 Q HA -0.167 4.172 4.340 -0.001 0.000 0.207 397 Q C -0.823 175.188 176.000 0.017 0.000 0.993 397 Q CA 1.984 57.816 55.803 0.050 0.000 0.850 397 Q CB -0.593 28.148 28.738 0.005 0.000 0.916 397 Q HN 0.378 nan 8.270 nan 0.000 0.417 398 P HA -0.141 nan 4.420 nan 0.000 0.220 398 P C 0.350 177.524 177.300 -0.211 0.000 1.148 398 P CA 1.244 64.226 63.100 -0.195 0.000 0.803 398 P CB -0.183 31.308 31.700 -0.348 0.000 0.782 399 Y N -1.129 119.209 120.300 0.063 0.000 2.220 399 Y HA -0.142 4.407 4.550 -0.001 0.000 0.291 399 Y C 2.400 178.372 175.900 0.120 0.000 1.129 399 Y CA 0.653 58.816 58.100 0.104 0.000 1.161 399 Y CB -1.233 37.325 38.460 0.163 0.000 0.997 399 Y HN -0.263 nan 8.280 nan 0.000 0.522 400 V N 0.153 120.230 119.914 0.272 0.000 2.261 400 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 400 V C 2.113 178.311 176.094 0.174 0.000 1.047 400 V CA 2.094 64.552 62.300 0.264 0.000 1.015 400 V CB -0.650 31.319 31.823 0.242 0.000 0.642 400 V HN 0.374 nan 8.190 nan 0.000 0.446 401 E N -0.020 120.231 120.200 0.085 0.000 2.095 401 E HA -0.349 4.001 4.350 -0.001 0.000 0.212 401 E C 2.249 178.837 176.600 -0.020 0.000 1.044 401 E CA 1.956 58.359 56.400 0.006 0.000 0.857 401 E CB -0.390 29.298 29.700 -0.020 0.000 0.764 401 E HN 0.592 nan 8.360 nan 0.000 0.462 402 A N 0.303 123.129 122.820 0.010 0.000 1.933 402 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 402 A C 2.070 179.692 177.584 0.064 0.000 1.175 402 A CA 1.100 53.154 52.037 0.029 0.000 0.628 402 A CB -0.441 18.577 19.000 0.030 0.000 0.814 402 A HN 0.269 nan 8.150 nan 0.000 0.444 403 L N -0.870 120.405 121.223 0.086 0.000 2.056 403 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 403 L C 2.205 178.998 176.870 -0.129 0.000 1.078 403 L CA 1.694 56.600 54.840 0.110 0.000 0.749 403 L CB -0.701 41.530 42.059 0.287 0.000 0.901 403 L HN 0.342 nan 8.230 nan 0.000 0.433 404 L N -0.942 119.993 121.223 -0.479 0.000 2.012 404 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 404 L C 2.517 179.154 176.870 -0.389 0.000 1.073 404 L CA 2.184 56.469 54.840 -0.925 0.000 0.748 404 L CB -1.066 40.527 42.059 -0.777 0.000 0.891 404 L HN 0.311 nan 8.230 nan 0.000 0.431 405 S N -1.673 113.918 115.700 -0.182 0.000 2.356 405 S HA -0.242 4.227 4.470 -0.001 0.000 0.223 405 S C 1.889 176.469 174.600 -0.033 0.000 1.032 405 S CA 1.491 59.639 58.200 -0.087 0.000 1.005 405 S CB -0.712 62.464 63.200 -0.039 0.000 0.867 405 S HN 0.619 nan 8.310 nan 0.000 0.449 406 Y N 2.682 122.932 120.300 -0.084 0.000 2.224 406 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 406 Y C 2.786 178.661 175.900 -0.040 0.000 1.146 406 Y CA 1.838 59.915 58.100 -0.039 0.000 1.182 406 Y CB -0.579 37.880 38.460 -0.001 0.000 0.983 406 Y HN 0.422 nan 8.280 nan 0.000 0.524 407 T N -2.474 112.127 114.554 0.078 0.000 3.023 407 T HA -0.022 4.327 4.350 -0.001 0.000 0.266 407 T C 1.783 176.453 174.700 -0.050 0.000 1.093 407 T CA 0.866 62.990 62.100 0.041 0.000 1.129 407 T CB -0.226 68.707 68.868 0.107 0.000 0.899 407 T HN 0.293 nan 8.240 nan 0.000 0.491 408 R N 0.115 120.555 120.500 -0.099 0.000 2.200 408 R HA 0.348 4.687 4.340 -0.001 0.000 0.208 408 R C 2.080 178.321 176.300 -0.098 0.000 1.033 408 R CA 0.662 56.707 56.100 -0.090 0.000 1.000 408 R CB -0.246 29.993 30.300 -0.101 0.000 0.906 408 R HN 0.424 nan 8.270 nan 0.000 0.462 409 I N 0.257 120.742 120.570 -0.141 0.000 2.585 409 I HA -0.148 4.022 4.170 -0.001 0.000 0.254 409 I C 2.399 178.399 176.117 -0.195 0.000 1.129 409 I CA 0.808 62.010 61.300 -0.164 0.000 1.455 409 I CB -0.031 37.854 38.000 -0.193 0.000 1.111 409 I HN 0.030 nan 8.210 nan 0.000 0.433 410 K N 1.315 121.557 120.400 -0.265 0.000 1.984 410 K HA -0.053 4.266 4.320 -0.001 0.000 0.209 410 K C 0.356 176.896 176.600 -0.101 0.000 1.046 410 K CA 1.143 57.299 56.287 -0.218 0.000 0.934 410 K CB 0.271 32.635 32.500 -0.228 0.000 0.717 410 K HN 0.069 nan 8.250 nan 0.000 0.438 411 R N 0.633 121.094 120.500 -0.065 0.000 2.363 411 R HA 0.198 4.537 4.340 -0.001 0.000 0.297 411 R C -2.431 173.851 176.300 -0.030 0.000 1.208 411 R CA -1.709 54.371 56.100 -0.033 0.000 1.121 411 R CB 1.239 31.535 30.300 -0.007 0.000 1.124 411 R HN 0.176 nan 8.270 nan 0.000 0.561 412 P HA -0.044 nan 4.420 nan 0.000 0.226 412 P C 0.606 177.896 177.300 -0.017 0.000 1.153 412 P CA 0.973 64.054 63.100 -0.032 0.000 0.777 412 P CB 0.478 32.157 31.700 -0.035 0.000 0.794 413 Q N -1.599 118.194 119.800 -0.012 0.000 2.319 413 Q HA 0.067 4.406 4.340 -0.001 0.000 0.209 413 Q C 0.236 176.237 176.000 0.002 0.000 0.884 413 Q CA 0.107 55.907 55.803 -0.005 0.000 0.938 413 Q CB 0.253 28.987 28.738 -0.006 0.000 1.098 413 Q HN 0.053 nan 8.270 nan 0.000 0.517 414 D N 0.675 121.079 120.400 0.006 0.000 2.514 414 D HA 0.095 4.734 4.640 -0.001 0.000 0.267 414 D C 0.462 176.782 176.300 0.032 0.000 1.165 414 D CA -0.055 53.955 54.000 0.016 0.000 0.958 414 D CB 0.539 41.348 40.800 0.015 0.000 0.992 414 D HN 0.058 nan 8.370 nan 0.000 0.506 415 Q N 1.047 120.867 119.800 0.034 0.000 2.135 415 Q HA -0.076 4.263 4.340 -0.001 0.000 0.204 415 Q C 1.474 177.524 176.000 0.083 0.000 0.981 415 Q CA 0.989 56.824 55.803 0.053 0.000 0.856 415 Q CB 0.356 29.119 28.738 0.042 0.000 0.902 415 Q HN 0.552 nan 8.270 nan 0.000 0.425 416 L N 0.372 121.631 121.223 0.060 0.000 2.591 416 L HA 0.034 4.373 4.340 -0.001 0.000 0.228 416 L C 2.293 179.194 176.870 0.052 0.000 1.133 416 L CA 0.092 54.964 54.840 0.053 0.000 0.880 416 L CB -0.342 41.734 42.059 0.028 0.000 1.033 416 L HN 0.214 nan 8.230 nan 0.000 0.450 417 R N 0.717 121.261 120.500 0.073 0.000 2.075 417 R HA -0.222 4.118 4.340 -0.001 0.000 0.232 417 R C 2.290 178.656 176.300 0.109 0.000 1.126 417 R CA 1.643 57.785 56.100 0.070 0.000 0.963 417 R CB -0.452 29.891 30.300 0.072 0.000 0.858 417 R HN 0.220 nan 8.270 nan 0.000 0.435 418 F N 2.304 122.258 119.950 0.007 0.000 2.113 418 F HA 0.079 4.605 4.527 -0.001 0.000 0.297 418 F C -1.099 174.709 175.800 0.013 0.000 1.103 418 F CA 0.565 58.574 58.000 0.015 0.000 1.248 418 F CB -0.926 38.090 39.000 0.027 0.000 0.999 418 F HN 0.055 nan 8.300 nan 0.000 0.475 419 P HA -0.165 nan 4.420 nan 0.000 0.216 419 P C 1.429 178.616 177.300 -0.188 0.000 1.150 419 P CA 1.962 64.915 63.100 -0.246 0.000 0.837 419 P CB -0.197 31.464 31.700 -0.066 0.000 0.786 420 R N -1.167 119.272 120.500 -0.103 0.000 2.120 420 R HA -0.022 4.317 4.340 -0.001 0.000 0.234 420 R C 2.388 178.628 176.300 -0.100 0.000 1.123 420 R CA 1.382 57.435 56.100 -0.078 0.000 0.975 420 R CB -0.639 29.634 30.300 -0.046 0.000 0.866 420 R HN 0.251 nan 8.270 nan 0.000 0.446 421 M N 0.226 119.748 119.600 -0.129 0.000 2.175 421 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 421 M C 2.015 178.231 176.300 -0.139 0.000 1.063 421 M CA 1.543 56.766 55.300 -0.128 0.000 1.119 421 M CB -0.100 32.443 32.600 -0.094 0.000 1.377 421 M HN 0.155 nan 8.290 nan 0.000 0.415 422 L N -0.504 120.578 121.223 -0.235 0.000 2.217 422 L HA -0.124 4.216 4.340 -0.001 0.000 0.211 422 L C 2.424 179.239 176.870 -0.092 0.000 1.107 422 L CA 0.514 55.242 54.840 -0.187 0.000 0.783 422 L CB -0.539 41.341 42.059 -0.299 0.000 0.919 422 L HN 0.389 nan 8.230 nan 0.000 0.442 423 M N -0.506 119.045 119.600 -0.081 0.000 2.374 423 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 423 M C 1.904 178.219 176.300 0.025 0.000 1.067 423 M CA 1.180 56.464 55.300 -0.027 0.000 1.103 423 M CB -0.764 31.820 32.600 -0.026 0.000 1.402 423 M HN 0.150 nan 8.290 nan 0.000 0.444 424 K N 1.176 121.600 120.400 0.039 0.000 2.147 424 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 424 K C 2.029 178.734 176.600 0.175 0.000 1.049 424 K CA 1.008 57.396 56.287 0.169 0.000 0.936 424 K CB -0.641 31.933 32.500 0.122 0.000 0.722 424 K HN 0.427 nan 8.250 nan 0.000 0.446 425 L N 0.549 121.816 121.223 0.072 0.000 2.141 425 L HA -0.136 4.203 4.340 -0.001 0.000 0.209 425 L C 2.357 179.237 176.870 0.017 0.000 1.094 425 L CA 0.561 55.425 54.840 0.039 0.000 0.763 425 L CB -0.605 41.466 42.059 0.021 0.000 0.908 425 L HN -0.142 nan 8.230 nan 0.000 0.437 426 V N -0.844 119.082 119.914 0.020 0.000 2.307 426 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 426 V C 2.578 178.677 176.094 0.009 0.000 1.045 426 V CA 2.027 64.333 62.300 0.011 0.000 1.024 426 V CB -0.459 31.370 31.823 0.010 0.000 0.651 426 V HN 0.368 nan 8.190 nan 0.000 0.449 427 S N 0.152 115.875 115.700 0.038 0.000 2.383 427 S HA -0.153 4.317 4.470 -0.001 0.000 0.229 427 S C 1.910 176.443 174.600 -0.111 0.000 1.030 427 S CA 1.508 59.723 58.200 0.025 0.000 1.002 427 S CB -0.443 62.863 63.200 0.177 0.000 0.829 427 S HN 0.460 nan 8.310 nan 0.000 0.467 428 L N 0.870 121.993 121.223 -0.167 0.000 2.191 428 L HA -0.110 4.230 4.340 -0.001 0.000 0.212 428 L C 2.693 179.483 176.870 -0.132 0.000 1.103 428 L CA 0.864 55.551 54.840 -0.256 0.000 0.769 428 L CB -0.346 41.599 42.059 -0.191 0.000 0.908 428 L HN 0.182 nan 8.230 nan 0.000 0.438 429 R N -0.627 119.832 120.500 -0.069 0.000 2.073 429 R HA -0.062 4.277 4.340 -0.001 0.000 0.229 429 R C 2.246 178.525 176.300 -0.035 0.000 1.120 429 R CA 1.568 57.645 56.100 -0.038 0.000 0.967 429 R CB -1.137 29.153 30.300 -0.017 0.000 0.862 429 R HN 0.298 nan 8.270 nan 0.000 0.436 430 T N 2.403 116.936 114.554 -0.035 0.000 2.674 430 T HA -0.079 4.271 4.350 -0.001 0.000 0.265 430 T C 2.077 176.766 174.700 -0.018 0.000 1.039 430 T CA 1.099 63.186 62.100 -0.021 0.000 1.150 430 T CB -0.293 68.569 68.868 -0.011 0.000 0.864 430 T HN 0.114 nan 8.240 nan 0.000 0.427 431 L N 0.920 122.113 121.223 -0.049 0.000 2.081 431 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 431 L C 2.855 179.743 176.870 0.030 0.000 1.080 431 L CA 1.206 56.036 54.840 -0.017 0.000 0.754 431 L CB -0.596 41.364 42.059 -0.164 0.000 0.893 431 L HN 0.292 nan 8.230 nan 0.000 0.433 432 S N -0.934 114.750 115.700 -0.026 0.000 2.368 432 S HA -0.183 4.286 4.470 -0.001 0.000 0.225 432 S C 2.193 176.783 174.600 -0.017 0.000 1.030 432 S CA 1.788 59.976 58.200 -0.020 0.000 0.999 432 S CB -0.052 63.133 63.200 -0.025 0.000 0.844 432 S HN 0.424 nan 8.310 nan 0.000 0.459 433 S N 0.651 116.336 115.700 -0.024 0.000 2.383 433 S HA -0.041 4.428 4.470 -0.001 0.000 0.227 433 S C 1.886 176.447 174.600 -0.064 0.000 1.026 433 S CA 1.230 59.405 58.200 -0.043 0.000 0.981 433 S CB -0.415 62.764 63.200 -0.035 0.000 0.818 433 S HN 0.425 nan 8.310 nan 0.000 0.472 434 V N 1.846 121.746 119.914 -0.024 0.000 2.392 434 V HA -0.224 3.895 4.120 -0.001 0.000 0.249 434 V C 2.327 178.310 176.094 -0.185 0.000 1.059 434 V CA 1.945 64.239 62.300 -0.010 0.000 1.051 434 V CB -0.819 31.087 31.823 0.138 0.000 0.658 434 V HN 0.652 nan 8.190 nan 0.000 0.455 435 H N 0.258 119.088 119.070 -0.399 0.000 2.389 435 H HA -0.125 4.430 4.556 -0.001 0.000 0.299 435 H C 2.390 177.396 175.328 -0.536 0.000 1.081 435 H CA 1.744 57.295 56.048 -0.828 0.000 1.345 435 H CB 0.188 29.522 29.762 -0.713 0.000 1.393 435 H HN 0.455 nan 8.280 nan 0.000 0.520 436 S N 0.570 116.035 115.700 -0.393 0.000 2.383 436 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 436 S C 1.928 176.401 174.600 -0.211 0.000 1.030 436 S CA 1.415 59.439 58.200 -0.294 0.000 1.002 436 S CB -0.121 63.000 63.200 -0.132 0.000 0.829 436 S HN 0.539 nan 8.310 nan 0.000 0.467 437 E N 0.795 120.878 120.200 -0.195 0.000 2.072 437 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 437 E C 2.237 178.789 176.600 -0.080 0.000 0.985 437 E CA 1.063 57.403 56.400 -0.100 0.000 0.801 437 E CB -0.146 29.497 29.700 -0.094 0.000 0.750 437 E HN 0.355 nan 8.360 nan 0.000 0.452 438 Q N 0.661 120.304 119.800 -0.262 0.000 2.061 438 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 438 Q C 2.024 177.899 176.000 -0.209 0.000 0.984 438 Q CA 1.672 57.321 55.803 -0.256 0.000 0.846 438 Q CB -0.285 28.123 28.738 -0.548 0.000 0.902 438 Q HN 0.152 nan 8.270 nan 0.000 0.421 439 V N 0.455 120.154 119.914 -0.358 0.000 2.407 439 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 439 V C 2.029 178.091 176.094 -0.054 0.000 1.055 439 V CA 1.840 64.013 62.300 -0.212 0.000 1.049 439 V CB -0.759 30.881 31.823 -0.304 0.000 0.662 439 V HN 0.447 nan 8.190 nan 0.000 0.455 440 F N 1.391 121.248 119.950 -0.155 0.000 2.146 440 F HA -0.060 4.466 4.527 -0.001 0.000 0.298 440 F C 2.332 178.091 175.800 -0.068 0.000 1.096 440 F CA 1.307 59.252 58.000 -0.092 0.000 1.275 440 F CB -0.420 38.528 39.000 -0.087 0.000 1.008 440 F HN 0.072 nan 8.300 nan 0.000 0.480 441 A N 0.738 123.621 122.820 0.105 0.000 1.917 441 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 441 A C 2.213 179.746 177.584 -0.085 0.000 1.182 441 A CA 2.077 54.128 52.037 0.023 0.000 0.633 441 A CB -1.255 17.780 19.000 0.059 0.000 0.819 441 A HN 0.517 nan 8.150 nan 0.000 0.448 442 L N -1.205 119.966 121.223 -0.086 0.000 2.056 442 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 442 L C 2.741 179.524 176.870 -0.144 0.000 1.078 442 L CA 0.979 55.755 54.840 -0.106 0.000 0.749 442 L CB -0.475 41.548 42.059 -0.059 0.000 0.901 442 L HN 0.237 nan 8.230 nan 0.000 0.433 443 R N 0.104 120.490 120.500 -0.190 0.000 2.159 443 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 443 R C 2.149 178.287 176.300 -0.269 0.000 1.131 443 R CA 1.201 57.162 56.100 -0.231 0.000 0.982 443 R CB -0.719 29.396 30.300 -0.308 0.000 0.868 443 R HN 0.373 nan 8.270 nan 0.000 0.453 444 L N 0.506 121.539 121.223 -0.316 0.000 2.418 444 L HA -0.069 4.270 4.340 -0.001 0.000 0.218 444 L C 1.238 178.021 176.870 -0.144 0.000 1.125 444 L CA 0.950 55.641 54.840 -0.249 0.000 0.835 444 L CB 0.175 42.086 42.059 -0.246 0.000 0.953 444 L HN 0.087 nan 8.230 nan 0.000 0.454 445 Q N -0.830 118.891 119.800 -0.132 0.000 2.247 445 Q HA 0.039 4.378 4.340 -0.001 0.000 0.204 445 Q C -0.508 175.427 176.000 -0.108 0.000 0.872 445 Q CA 0.055 55.795 55.803 -0.106 0.000 0.951 445 Q CB 0.605 29.280 28.738 -0.104 0.000 1.099 445 Q HN 0.250 nan 8.270 nan 0.000 0.501 446 D N 0.886 121.220 120.400 -0.111 0.000 2.751 446 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 446 D C -0.991 175.253 176.300 -0.093 0.000 1.149 446 D CA 1.066 55.010 54.000 -0.092 0.000 0.682 446 D CB -0.832 39.924 40.800 -0.074 0.000 1.068 446 D HN 0.239 nan 8.370 nan 0.000 0.429 447 K N 0.401 120.728 120.400 -0.121 0.000 2.307 447 K HA 0.520 4.840 4.320 -0.001 0.000 0.263 447 K C 0.040 176.580 176.600 -0.099 0.000 0.973 447 K CA -0.870 55.325 56.287 -0.153 0.000 0.846 447 K CB 1.592 33.922 32.500 -0.284 0.000 1.100 447 K HN -0.154 nan 8.250 nan 0.000 0.438 448 K N 2.025 122.415 120.400 -0.016 0.000 2.110 448 K HA 0.400 4.719 4.320 -0.001 0.000 0.263 448 K C -0.292 176.427 176.600 0.199 0.000 0.975 448 K CA -0.473 55.855 56.287 0.067 0.000 0.895 448 K CB 0.943 33.471 32.500 0.047 0.000 1.060 448 K HN 0.354 nan 8.250 nan 0.000 0.448 449 L N 4.362 125.705 121.223 0.200 0.000 2.395 449 L HA 0.352 4.692 4.340 -0.001 0.000 0.269 449 L C -1.683 175.261 176.870 0.123 0.000 1.133 449 L CA -1.894 53.080 54.840 0.222 0.000 0.812 449 L CB 0.567 42.759 42.059 0.220 0.000 1.125 449 L HN 0.530 nan 8.230 nan 0.000 0.452 450 P HA 0.128 nan 4.420 nan 0.000 0.272 450 P C -2.316 174.982 177.300 -0.003 0.000 1.230 450 P CA -1.289 61.828 63.100 0.029 0.000 0.788 450 P CB 0.064 31.764 31.700 -0.001 0.000 0.949 451 P HA -0.200 nan 4.420 nan 0.000 0.217 451 P C 1.764 179.027 177.300 -0.061 0.000 1.162 451 P CA 1.069 64.153 63.100 -0.027 0.000 0.901 451 P CB -0.234 31.450 31.700 -0.026 0.000 0.793 452 L N -1.323 119.846 121.223 -0.090 0.000 2.042 452 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 452 L C 2.237 178.968 176.870 -0.232 0.000 1.076 452 L CA 1.828 56.583 54.840 -0.143 0.000 0.749 452 L CB -1.122 40.848 42.059 -0.149 0.000 0.893 452 L HN -0.095 nan 8.230 nan 0.000 0.432 453 L N -2.287 118.788 121.223 -0.246 0.000 2.209 453 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 453 L C 2.581 179.340 176.870 -0.185 0.000 1.094 453 L CA 0.948 55.542 54.840 -0.410 0.000 0.790 453 L CB -0.724 41.154 42.059 -0.301 0.000 0.932 453 L HN 0.232 nan 8.230 nan 0.000 0.447 454 S N 0.298 115.973 115.700 -0.040 0.000 2.359 454 S HA -0.222 4.247 4.470 -0.001 0.000 0.224 454 S C 1.819 176.422 174.600 0.004 0.000 1.035 454 S CA 1.672 59.892 58.200 0.032 0.000 1.018 454 S CB -0.083 63.135 63.200 0.030 0.000 0.876 454 S HN 0.435 nan 8.310 nan 0.000 0.448 455 E N 0.424 120.595 120.200 -0.048 0.000 2.070 455 E HA -0.162 4.187 4.350 -0.001 0.000 0.197 455 E C 2.061 178.632 176.600 -0.049 0.000 1.004 455 E CA 1.719 58.091 56.400 -0.047 0.000 0.805 455 E CB -0.275 29.384 29.700 -0.068 0.000 0.744 455 E HN 0.567 nan 8.360 nan 0.000 0.451 456 I N -0.719 119.766 120.570 -0.142 0.000 2.406 456 I HA -0.157 4.012 4.170 -0.001 0.000 0.249 456 I C 1.635 177.793 176.117 0.069 0.000 1.122 456 I CA 0.690 61.899 61.300 -0.152 0.000 1.431 456 I CB -0.105 37.637 38.000 -0.430 0.000 1.087 456 I HN 0.245 nan 8.210 nan 0.000 0.424 457 W N 1.178 122.510 121.300 0.052 0.000 2.993 457 W HA 0.130 4.789 4.660 -0.001 0.000 0.290 457 W C 0.521 177.061 176.519 0.036 0.000 1.203 457 W CA -0.276 57.110 57.345 0.069 0.000 1.582 457 W CB -0.281 29.253 29.460 0.123 0.000 1.033 457 W HN 0.242 nan 8.180 nan 0.000 0.594 458 D N 0.000 120.535 120.400 0.224 0.000 6.856 458 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 458 D CA 0.000 54.082 54.000 0.136 0.000 0.868 458 D CB 0.000 40.865 40.800 0.109 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683