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_D 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 0.000 176.877 176.870 0.011 0.000 1.165 220 L CA 0.000 54.850 54.840 0.017 0.000 0.813 220 L CB 0.000 42.092 42.059 0.055 0.000 0.961 221 T N -1.079 113.478 114.554 0.005 0.000 2.813 221 T HA 0.441 4.791 4.350 0.000 0.000 0.297 221 T C 1.266 175.970 174.700 0.006 0.000 1.036 221 T CA 0.189 62.289 62.100 0.000 0.000 1.044 221 T CB 1.479 70.342 68.868 -0.008 0.000 0.993 221 T HN 0.724 nan 8.240 nan 0.000 0.535 222 A N 1.487 124.309 122.820 0.003 0.000 1.883 222 A HA 0.125 4.445 4.320 0.000 0.000 0.217 222 A C 2.702 180.289 177.584 0.006 0.000 1.186 222 A CA 2.055 54.096 52.037 0.006 0.000 0.624 222 A CB -1.603 17.399 19.000 0.003 0.000 0.822 222 A HN 1.294 nan 8.150 nan 0.000 0.444 223 A N -0.954 121.864 122.820 -0.004 0.000 1.902 223 A HA -0.195 4.125 4.320 0.000 0.000 0.217 223 A C 2.135 179.713 177.584 -0.010 0.000 1.181 223 A CA 1.610 53.640 52.037 -0.010 0.000 0.623 223 A CB -0.536 18.450 19.000 -0.024 0.000 0.818 223 A HN 0.656 nan 8.150 nan 0.000 0.443 224 Q N -0.714 119.081 119.800 -0.008 0.000 2.172 224 Q HA -0.135 4.206 4.340 0.000 0.000 0.200 224 Q C 1.937 177.956 176.000 0.031 0.000 0.964 224 Q CA 1.177 56.980 55.803 -0.001 0.000 0.855 224 Q CB -0.124 28.614 28.738 0.000 0.000 0.918 224 Q HN 0.718 nan 8.270 nan 0.000 0.444 225 E N 0.715 120.937 120.200 0.038 0.000 2.051 225 E HA -0.168 4.182 4.350 0.000 0.000 0.192 225 E C 2.088 178.717 176.600 0.049 0.000 0.991 225 E CA 0.810 57.244 56.400 0.055 0.000 0.799 225 E CB -0.041 29.688 29.700 0.048 0.000 0.748 225 E HN 0.325 nan 8.360 nan 0.000 0.449 226 L N 0.761 122.005 121.223 0.034 0.000 2.093 226 L HA -0.174 4.166 4.340 0.000 0.000 0.208 226 L C 2.715 179.610 176.870 0.042 0.000 1.085 226 L CA 0.793 55.653 54.840 0.033 0.000 0.755 226 L CB -0.274 41.798 42.059 0.022 0.000 0.904 226 L HN 0.264 nan 8.230 nan 0.000 0.435 227 M N 0.064 119.687 119.600 0.038 0.000 2.065 227 M HA -0.279 4.201 4.480 0.000 0.000 0.259 227 M C 2.319 178.679 176.300 0.099 0.000 1.069 227 M CA 2.140 57.476 55.300 0.060 0.000 1.110 227 M CB -0.242 32.370 32.600 0.019 0.000 1.328 227 M HN 0.155 nan 8.290 nan 0.000 0.405 228 I N 0.402 121.021 120.570 0.081 0.000 2.099 228 I HA -0.331 3.840 4.170 0.000 0.000 0.239 228 I C 2.462 178.619 176.117 0.068 0.000 1.066 228 I CA 1.351 62.692 61.300 0.069 0.000 1.324 228 I CB -0.633 37.374 38.000 0.013 0.000 1.037 228 I HN 0.397 nan 8.210 nan 0.000 0.401 229 Q N 0.103 119.940 119.800 0.062 0.000 2.488 229 Q HA -0.183 4.157 4.340 0.000 0.000 0.211 229 Q C 1.968 178.006 176.000 0.065 0.000 0.967 229 Q CA 0.951 56.791 55.803 0.062 0.000 0.926 229 Q CB -0.018 28.755 28.738 0.058 0.000 0.992 229 Q HN 0.540 nan 8.270 nan 0.000 0.506 230 Q N -0.121 119.720 119.800 0.067 0.000 2.187 230 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 230 Q C 1.866 177.910 176.000 0.073 0.000 0.957 230 Q CA 0.683 56.521 55.803 0.060 0.000 0.857 230 Q CB 0.213 28.983 28.738 0.052 0.000 0.929 230 Q HN 0.328 nan 8.270 nan 0.000 0.453 231 L N -1.115 120.173 121.223 0.109 0.000 2.095 231 L HA -0.088 4.252 4.340 0.000 0.000 0.204 231 L C 2.152 179.176 176.870 0.257 0.000 1.080 231 L CA 0.478 55.429 54.840 0.186 0.000 0.759 231 L CB -0.411 41.785 42.059 0.228 0.000 0.914 231 L HN 0.078 nan 8.230 nan 0.000 0.439 232 V N 0.488 120.492 119.914 0.150 0.000 2.287 232 V HA -0.311 3.809 4.120 0.000 0.000 0.248 232 V C 2.808 178.962 176.094 0.098 0.000 1.053 232 V CA 1.981 64.345 62.300 0.106 0.000 1.027 232 V CB -1.064 30.799 31.823 0.066 0.000 0.646 232 V HN 0.475 nan 8.190 nan 0.000 0.447 233 A N 0.015 122.888 122.820 0.089 0.000 1.898 233 A HA -0.063 4.257 4.320 0.000 0.000 0.216 233 A C 2.435 180.073 177.584 0.090 0.000 1.181 233 A CA 2.000 54.080 52.037 0.071 0.000 0.620 233 A CB -0.836 18.196 19.000 0.054 0.000 0.819 233 A HN 0.580 nan 8.150 nan 0.000 0.442 234 A N -0.858 122.036 122.820 0.122 0.000 1.940 234 A HA -0.234 4.086 4.320 0.000 0.000 0.219 234 A C 2.168 179.897 177.584 0.242 0.000 1.176 234 A CA 1.941 54.064 52.037 0.144 0.000 0.631 234 A CB -0.528 18.518 19.000 0.077 0.000 0.814 234 A HN 0.653 nan 8.150 nan 0.000 0.446 235 Q N -1.355 118.621 119.800 0.295 0.000 2.123 235 Q HA -0.054 4.286 4.340 0.000 0.000 0.199 235 Q C 1.822 177.845 176.000 0.038 0.000 0.966 235 Q CA 1.254 57.135 55.803 0.130 0.000 0.845 235 Q CB -0.142 28.560 28.738 -0.060 0.000 0.907 235 Q HN 0.501 nan 8.270 nan 0.000 0.439 236 L N 0.367 121.617 121.223 0.044 0.000 2.313 236 L HA -0.039 4.301 4.340 0.000 0.000 0.214 236 L C 1.773 178.658 176.870 0.026 0.000 1.119 236 L CA 1.423 56.274 54.840 0.018 0.000 0.809 236 L CB -0.033 42.035 42.059 0.015 0.000 0.933 236 L HN 0.212 nan 8.230 nan 0.000 0.449 237 Q N -2.226 117.601 119.800 0.044 0.000 2.230 237 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 237 Q C 2.265 178.289 176.000 0.040 0.000 0.963 237 Q CA 1.551 57.378 55.803 0.040 0.000 0.866 237 Q CB -0.114 28.650 28.738 0.044 0.000 0.931 237 Q HN 0.535 nan 8.270 nan 0.000 0.452 238 C N 0.175 119.505 119.300 0.051 0.000 2.468 238 C HA 0.020 4.480 4.460 0.000 0.000 0.277 238 C C 2.031 177.032 174.990 0.019 0.000 1.400 238 C CA 0.319 59.360 59.018 0.039 0.000 1.770 238 C CB -0.912 26.860 27.740 0.053 0.000 1.905 238 C HN 0.508 nan 8.230 nan 0.000 0.519 239 N N 0.592 119.299 118.700 0.011 0.000 2.412 239 N HA 0.007 4.747 4.740 0.000 0.000 0.184 239 N C 1.619 177.143 175.510 0.024 0.000 1.101 239 N CA 0.579 53.632 53.050 0.006 0.000 0.881 239 N CB -0.084 38.394 38.487 -0.015 0.000 0.969 239 N HN 0.447 nan 8.380 nan 0.000 0.459 240 K N -0.527 119.889 120.400 0.028 0.000 2.167 240 K HA 0.018 4.338 4.320 0.000 0.000 0.203 240 K C 1.638 178.275 176.600 0.062 0.000 1.052 240 K CA 0.508 56.818 56.287 0.038 0.000 0.956 240 K CB 0.131 32.648 32.500 0.028 0.000 0.735 240 K HN -0.035 nan 8.250 nan 0.000 0.451 241 R N 0.970 121.500 120.500 0.050 0.000 2.235 241 R HA 0.040 4.380 4.340 0.000 0.000 0.213 241 R C 1.749 178.085 176.300 0.061 0.000 1.059 241 R CA 1.000 57.129 56.100 0.049 0.000 0.997 241 R CB -0.272 30.046 30.300 0.029 0.000 0.884 241 R HN 0.001 nan 8.270 nan 0.000 0.462 242 S N 0.029 115.772 115.700 0.073 0.000 2.359 242 S HA -0.181 4.290 4.470 0.000 0.000 0.222 242 S C 1.438 176.111 174.600 0.120 0.000 1.038 242 S CA 1.592 59.843 58.200 0.086 0.000 1.051 242 S CB -0.502 62.749 63.200 0.086 0.000 0.944 242 S HN 0.407 nan 8.310 nan 0.000 0.433 243 F N 2.644 122.590 119.950 -0.007 0.000 2.171 243 F HA -0.127 4.400 4.527 0.000 0.000 0.300 243 F C 2.615 178.415 175.800 0.000 0.000 1.090 243 F CA 1.381 59.372 58.000 -0.015 0.000 1.293 243 F CB -0.490 38.495 39.000 -0.025 0.000 1.013 243 F HN 0.275 nan 8.300 nan 0.000 0.486 244 S N -1.335 114.411 115.700 0.078 0.000 2.428 244 S HA -0.145 4.325 4.470 0.000 0.000 0.230 244 S C 1.641 176.220 174.600 -0.035 0.000 1.014 244 S CA 1.233 59.438 58.200 0.008 0.000 0.957 244 S CB -0.456 62.776 63.200 0.054 0.000 0.784 244 S HN 0.366 nan 8.310 nan 0.000 0.499 245 D N 1.138 121.527 120.400 -0.018 0.000 2.323 245 D HA 0.002 4.642 4.640 0.000 0.000 0.209 245 D C 1.959 178.260 176.300 0.001 0.000 0.973 245 D CA 0.360 54.355 54.000 -0.009 0.000 0.874 245 D CB -0.256 40.545 40.800 0.002 0.000 0.930 245 D HN 0.593 nan 8.370 nan 0.000 0.521 246 Q N 0.750 120.529 119.800 -0.035 0.000 2.077 246 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 246 Q C -0.875 175.167 176.000 0.071 0.000 0.989 246 Q CA 1.599 57.417 55.803 0.025 0.000 0.853 246 Q CB -0.463 28.129 28.738 -0.244 0.000 0.907 246 Q HN 0.224 nan 8.270 nan 0.000 0.418 247 P HA -0.066 nan 4.420 nan 0.000 0.237 247 P C 0.119 177.439 177.300 0.033 0.000 1.178 247 P CA 1.052 64.153 63.100 0.002 0.000 0.766 247 P CB 0.038 31.706 31.700 -0.053 0.000 0.876 248 K N -0.557 119.857 120.400 0.024 0.000 2.243 248 K HA 0.078 4.398 4.320 0.000 0.000 0.201 248 K C 1.007 177.617 176.600 0.017 0.000 1.051 248 K CA 0.094 56.389 56.287 0.014 0.000 0.970 248 K CB -0.017 32.481 32.500 -0.003 0.000 0.755 248 K HN 0.009 nan 8.250 nan 0.000 0.465 249 V N 2.239 122.171 119.914 0.031 0.000 2.775 249 V HA 0.006 4.126 4.120 0.000 0.000 0.299 249 V C -0.098 176.022 176.094 0.043 0.000 1.062 249 V CA -0.144 62.145 62.300 -0.018 0.000 1.063 249 V CB 1.365 33.112 31.823 -0.127 0.000 0.994 249 V HN 0.241 nan 8.190 nan 0.000 0.483 250 T N 8.855 123.432 114.554 0.038 0.000 2.905 250 T HA 0.107 4.457 4.350 0.000 0.000 0.299 250 T C -2.419 172.414 174.700 0.222 0.000 1.024 250 T CA -0.163 62.001 62.100 0.107 0.000 1.151 250 T CB 0.350 69.276 68.868 0.097 0.000 0.987 250 T HN 0.617 nan 8.240 nan 0.000 0.535 251 P HA 0.003 nan 4.420 nan 0.000 0.268 251 P C -0.209 177.174 177.300 0.139 0.000 1.205 251 P CA -0.541 62.675 63.100 0.194 0.000 0.771 251 P CB 0.460 32.245 31.700 0.142 0.000 0.858 252 W N 5.736 126.955 121.300 -0.135 0.000 2.303 252 W HA 0.137 4.797 4.660 0.000 0.000 0.318 252 W C -2.144 174.353 176.519 -0.037 0.000 1.362 252 W CA -1.614 55.598 57.345 -0.222 0.000 1.234 252 W CB 0.430 29.799 29.460 -0.151 0.000 1.248 252 W HN 0.359 nan 8.180 nan 0.000 0.546 253 P HA 0.260 nan 4.420 nan 0.000 0.276 253 P C -0.910 176.192 177.300 -0.330 0.000 1.244 253 P CA -0.211 62.677 63.100 -0.354 0.000 0.801 253 P CB 1.395 32.868 31.700 -0.378 0.000 1.006 254 L N 1.045 122.195 121.223 -0.122 0.000 2.334 254 L HA 0.632 4.972 4.340 0.000 0.000 0.277 254 L C 1.232 178.076 176.870 -0.045 0.000 1.075 254 L CA 0.131 54.957 54.840 -0.024 0.000 0.804 254 L CB 0.273 42.346 42.059 0.024 0.000 1.174 254 L HN 0.816 nan 8.230 nan 0.000 0.438 263 A N 0.264 123.008 122.820 -0.125 0.000 2.302 263 A HA 0.134 4.454 4.320 0.000 0.000 0.219 263 A C 1.713 179.182 177.584 -0.191 0.000 1.243 263 A CA 0.315 52.253 52.037 -0.165 0.000 0.856 263 A CB -0.402 18.468 19.000 -0.217 0.000 0.893 263 A HN 0.323 nan 8.150 nan 0.000 0.491 264 R N -0.376 120.031 120.500 -0.154 0.000 2.091 264 R HA -0.168 4.172 4.340 0.000 0.000 0.238 264 R C 1.922 178.172 176.300 -0.083 0.000 1.136 264 R CA 1.675 57.689 56.100 -0.143 0.000 0.959 264 R CB -0.120 30.099 30.300 -0.136 0.000 0.856 264 R HN 0.508 nan 8.270 nan 0.000 0.437 265 Q N 0.490 120.252 119.800 -0.064 0.000 2.119 265 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 265 Q C 1.867 177.896 176.000 0.048 0.000 0.972 265 Q CA 1.491 57.295 55.803 0.001 0.000 0.847 265 Q CB -0.072 28.653 28.738 -0.022 0.000 0.903 265 Q HN 0.475 nan 8.270 nan 0.000 0.433 266 Q N -0.281 119.504 119.800 -0.026 0.000 2.123 266 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 266 Q C 1.969 177.956 176.000 -0.022 0.000 0.966 266 Q CA 0.672 56.458 55.803 -0.028 0.000 0.845 266 Q CB 0.190 28.874 28.738 -0.089 0.000 0.907 266 Q HN 0.252 nan 8.270 nan 0.000 0.439 267 R N -0.528 119.888 120.500 -0.139 0.000 2.066 267 R HA -0.127 4.213 4.340 0.000 0.000 0.232 267 R C 2.165 178.548 176.300 0.139 0.000 1.131 267 R CA 1.399 57.400 56.100 -0.165 0.000 0.955 267 R CB -0.418 29.602 30.300 -0.466 0.000 0.851 267 R HN 0.262 nan 8.270 nan 0.000 0.432 268 F N 1.579 121.494 119.950 -0.058 0.000 2.134 268 F HA -0.164 4.363 4.527 0.000 0.000 0.299 268 F C 2.269 178.123 175.800 0.090 0.000 1.097 268 F CA 1.339 59.333 58.000 -0.011 0.000 1.264 268 F CB -0.258 38.715 39.000 -0.045 0.000 1.001 268 F HN -0.012 nan 8.300 nan 0.000 0.479 269 A N -0.616 122.295 122.820 0.152 0.000 1.877 269 A HA -0.274 4.046 4.320 0.000 0.000 0.216 269 A C 2.035 179.634 177.584 0.024 0.000 1.186 269 A CA 1.956 54.028 52.037 0.059 0.000 0.620 269 A CB -1.460 17.596 19.000 0.093 0.000 0.822 269 A HN 0.646 nan 8.150 nan 0.000 0.443 270 H N -1.637 117.453 119.070 0.033 0.000 2.319 270 H HA -0.191 4.365 4.556 0.000 0.000 0.297 270 H C 1.664 176.969 175.328 -0.038 0.000 1.097 270 H CA 2.464 58.532 56.048 0.033 0.000 1.285 270 H CB -0.327 29.570 29.762 0.225 0.000 1.368 270 H HN 0.417 nan 8.280 nan 0.000 0.495 271 F N 0.385 120.228 119.950 -0.179 0.000 2.102 271 F HA -0.193 4.334 4.527 0.000 0.000 0.298 271 F C 3.003 178.569 175.800 -0.390 0.000 1.105 271 F CA 1.844 59.632 58.000 -0.354 0.000 1.239 271 F CB -1.118 37.689 39.000 -0.322 0.000 0.991 271 F HN 0.426 nan 8.300 nan 0.000 0.474 272 T N -2.449 111.956 114.554 -0.248 0.000 2.788 272 T HA -0.189 4.161 4.350 0.000 0.000 0.268 272 T C 1.743 176.327 174.700 -0.193 0.000 1.044 272 T CA 1.606 63.565 62.100 -0.236 0.000 1.139 272 T CB -0.546 68.151 68.868 -0.284 0.000 0.867 272 T HN 0.352 nan 8.240 nan 0.000 0.454 273 E N 0.937 121.005 120.200 -0.220 0.000 2.110 273 E HA 0.014 4.364 4.350 0.000 0.000 0.193 273 E C 2.240 178.676 176.600 -0.274 0.000 0.988 273 E CA 1.061 57.329 56.400 -0.220 0.000 0.804 273 E CB -0.322 29.248 29.700 -0.217 0.000 0.745 273 E HN 0.495 nan 8.360 nan 0.000 0.458 274 L N 0.494 121.472 121.223 -0.408 0.000 2.056 274 L HA -0.174 4.166 4.340 0.000 0.000 0.207 274 L C 2.620 179.296 176.870 -0.322 0.000 1.078 274 L CA 0.922 55.495 54.840 -0.445 0.000 0.749 274 L CB -0.548 41.059 42.059 -0.753 0.000 0.901 274 L HN 0.156 nan 8.230 nan 0.000 0.433 275 A N 0.554 123.213 122.820 -0.269 0.000 1.892 275 A HA -0.243 4.077 4.320 0.000 0.000 0.218 275 A C 2.230 179.745 177.584 -0.116 0.000 1.188 275 A CA 1.834 53.805 52.037 -0.110 0.000 0.631 275 A CB -0.791 18.238 19.000 0.047 0.000 0.822 275 A HN 0.350 nan 8.150 nan 0.000 0.447 276 I N -0.553 119.931 120.570 -0.143 0.000 2.208 276 I HA -0.296 3.874 4.170 0.000 0.000 0.245 276 I C 2.336 178.383 176.117 -0.117 0.000 1.097 276 I CA 1.573 62.789 61.300 -0.140 0.000 1.363 276 I CB -0.306 37.618 38.000 -0.128 0.000 1.051 276 I HN 0.341 nan 8.210 nan 0.000 0.413 277 I N -0.256 120.245 120.570 -0.115 0.000 2.226 277 I HA -0.327 3.843 4.170 0.000 0.000 0.245 277 I C 2.775 178.849 176.117 -0.071 0.000 1.100 277 I CA 1.505 62.754 61.300 -0.086 0.000 1.374 277 I CB -0.384 37.566 38.000 -0.083 0.000 1.057 277 I HN 0.218 nan 8.210 nan 0.000 0.413 278 S N 0.509 116.161 115.700 -0.081 0.000 2.359 278 S HA -0.170 4.300 4.470 0.000 0.000 0.224 278 S C 2.158 176.728 174.600 -0.051 0.000 1.035 278 S CA 1.768 59.935 58.200 -0.055 0.000 1.018 278 S CB -0.390 62.782 63.200 -0.046 0.000 0.876 278 S HN 0.228 nan 8.310 nan 0.000 0.448 279 V N 1.923 121.794 119.914 -0.071 0.000 2.287 279 V HA -0.233 3.887 4.120 0.000 0.000 0.248 279 V C 2.765 178.815 176.094 -0.074 0.000 1.053 279 V CA 2.326 64.573 62.300 -0.087 0.000 1.027 279 V CB -0.967 30.759 31.823 -0.161 0.000 0.646 279 V HN 0.574 nan 8.190 nan 0.000 0.447 280 Q N -0.534 119.224 119.800 -0.071 0.000 2.096 280 Q HA -0.290 4.050 4.340 0.000 0.000 0.204 280 Q C 2.356 178.336 176.000 -0.034 0.000 0.982 280 Q CA 2.004 57.775 55.803 -0.052 0.000 0.850 280 Q CB -0.199 28.510 28.738 -0.049 0.000 0.901 280 Q HN 0.694 nan 8.270 nan 0.000 0.422 281 E N 0.493 120.675 120.200 -0.030 0.000 2.085 281 E HA -0.180 4.170 4.350 0.000 0.000 0.194 281 E C 1.837 178.436 176.600 -0.002 0.000 0.994 281 E CA 0.874 57.265 56.400 -0.014 0.000 0.801 281 E CB 0.015 29.699 29.700 -0.026 0.000 0.743 281 E HN 0.327 nan 8.360 nan 0.000 0.453 282 I N -0.137 120.420 120.570 -0.022 0.000 2.315 282 I HA -0.226 3.944 4.170 0.000 0.000 0.248 282 I C 2.119 178.223 176.117 -0.022 0.000 1.117 282 I CA 0.512 61.804 61.300 -0.014 0.000 1.404 282 I CB -0.018 37.964 38.000 -0.031 0.000 1.071 282 I HN 0.053 nan 8.210 nan 0.000 0.419 283 V N 0.628 120.513 119.914 -0.049 0.000 2.358 283 V HA -0.262 3.858 4.120 0.000 0.000 0.246 283 V C 1.950 177.995 176.094 -0.082 0.000 1.047 283 V CA 1.865 64.115 62.300 -0.083 0.000 1.035 283 V CB -0.634 31.154 31.823 -0.058 0.000 0.658 283 V HN 0.356 nan 8.190 nan 0.000 0.452 284 D N -0.485 119.898 120.400 -0.029 0.000 2.178 284 D HA -0.174 4.466 4.640 0.000 0.000 0.201 284 D C 1.777 178.078 176.300 0.002 0.000 0.980 284 D CA 1.205 55.199 54.000 -0.010 0.000 0.842 284 D CB -0.228 40.582 40.800 0.017 0.000 0.948 284 D HN 0.478 nan 8.370 nan 0.000 0.472 285 F N 1.028 120.899 119.950 -0.132 0.000 2.187 285 F HA 0.086 4.613 4.527 0.000 0.000 0.295 285 F C 2.168 177.839 175.800 -0.214 0.000 1.091 285 F CA 1.050 58.967 58.000 -0.138 0.000 1.308 285 F CB -0.218 38.709 39.000 -0.122 0.000 1.030 285 F HN -0.069 nan 8.300 nan 0.000 0.487 286 A N 0.482 123.112 122.820 -0.317 0.000 1.933 286 A HA -0.211 4.109 4.320 0.000 0.000 0.218 286 A C 2.176 179.320 177.584 -0.733 0.000 1.175 286 A CA 1.864 53.478 52.037 -0.704 0.000 0.628 286 A CB -0.663 17.727 19.000 -1.017 0.000 0.814 286 A HN 0.475 nan 8.150 nan 0.000 0.444 287 K N -0.660 119.476 120.400 -0.440 0.000 2.217 287 K HA -0.084 4.236 4.320 0.000 0.000 0.202 287 K C 1.982 178.519 176.600 -0.104 0.000 1.051 287 K CA 1.274 57.469 56.287 -0.153 0.000 0.952 287 K CB -0.091 32.373 32.500 -0.058 0.000 0.736 287 K HN 0.589 nan 8.250 nan 0.000 0.453 288 Q N 0.543 120.215 119.800 -0.214 0.000 2.424 288 Q HA 0.037 4.377 4.340 0.000 0.000 0.204 288 Q C -0.150 175.715 176.000 -0.224 0.000 0.933 288 Q CA 0.088 55.776 55.803 -0.191 0.000 0.929 288 Q CB 0.552 29.165 28.738 -0.209 0.000 1.037 288 Q HN 0.021 nan 8.270 nan 0.000 0.511 289 V N 3.799 123.521 119.914 -0.320 0.000 2.479 289 V HA 0.075 4.195 4.120 0.000 0.000 0.281 289 V C -2.154 174.020 176.094 0.134 0.000 1.031 289 V CA -1.368 60.831 62.300 -0.167 0.000 1.038 289 V CB 0.215 31.872 31.823 -0.277 0.000 0.981 289 V HN 0.081 nan 8.190 nan 0.000 0.478 290 P HA 0.283 nan 4.420 nan 0.000 0.266 290 P C 0.965 178.427 177.300 0.269 0.000 1.215 290 P CA 1.202 64.422 63.100 0.201 0.000 0.763 290 P CB 0.665 32.458 31.700 0.156 0.000 0.806 291 G N 2.902 111.832 108.800 0.216 0.000 2.391 291 G HA2 -0.331 3.629 3.960 0.000 0.000 0.204 291 G HA3 -0.331 3.629 3.960 0.000 0.000 0.204 291 G C 0.864 175.939 174.900 0.292 0.000 1.012 291 G CA 0.081 45.279 45.100 0.163 0.000 0.651 291 G HN 0.470 nan 8.290 nan 0.000 0.494 292 F N 1.860 122.023 119.950 0.355 0.000 2.126 292 F HA 0.144 4.671 4.527 0.000 0.000 0.299 292 F C 2.430 178.315 175.800 0.141 0.000 1.096 292 F CA 2.408 60.586 58.000 0.298 0.000 1.255 292 F CB -0.144 38.933 39.000 0.129 0.000 0.997 292 F HN 0.199 nan 8.300 nan 0.000 0.479 293 L N -0.200 121.184 121.223 0.268 0.000 2.313 293 L HA -0.124 4.216 4.340 0.000 0.000 0.214 293 L C 2.262 179.149 176.870 0.028 0.000 1.119 293 L CA 0.884 55.804 54.840 0.134 0.000 0.809 293 L CB -0.663 41.497 42.059 0.168 0.000 0.933 293 L HN 0.215 nan 8.230 nan 0.000 0.449 294 Q N 0.685 120.507 119.800 0.036 0.000 2.230 294 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 294 Q C 0.861 176.843 176.000 -0.029 0.000 0.963 294 Q CA 0.884 56.691 55.803 0.006 0.000 0.866 294 Q CB -0.060 28.686 28.738 0.014 0.000 0.931 294 Q HN 0.385 nan 8.270 nan 0.000 0.452 295 L N 0.273 121.457 121.223 -0.064 0.000 2.479 295 L HA 0.194 4.534 4.340 0.000 0.000 0.270 295 L C 0.966 177.771 176.870 -0.108 0.000 1.236 295 L CA -0.069 54.713 54.840 -0.096 0.000 0.823 295 L CB 0.058 42.026 42.059 -0.151 0.000 1.098 295 L HN 0.264 nan 8.230 nan 0.000 0.500 296 G N 0.015 108.764 108.800 -0.086 0.000 2.554 296 G HA2 0.062 4.022 3.960 0.000 0.000 0.238 296 G HA3 0.062 4.022 3.960 0.000 0.000 0.238 296 G C 0.602 175.447 174.900 -0.092 0.000 1.259 296 G CA -0.314 44.745 45.100 -0.069 0.000 0.843 296 G HN 0.647 nan 8.290 nan 0.000 0.582 297 R N 0.053 120.516 120.500 -0.061 0.000 2.189 297 R HA 0.002 4.342 4.340 0.000 0.000 0.218 297 R C 2.266 178.540 176.300 -0.042 0.000 1.074 297 R CA 1.426 57.494 56.100 -0.053 0.000 0.991 297 R CB -0.102 30.183 30.300 -0.025 0.000 0.883 297 R HN 0.775 nan 8.270 nan 0.000 0.457 298 E N -0.654 119.525 120.200 -0.034 0.000 2.170 298 E HA -0.079 4.272 4.350 0.000 0.000 0.191 298 E C 1.023 177.609 176.600 -0.024 0.000 0.981 298 E CA 0.920 57.309 56.400 -0.019 0.000 0.830 298 E CB 0.092 29.785 29.700 -0.011 0.000 0.775 298 E HN 0.270 nan 8.360 nan 0.000 0.470 299 D N 0.855 121.227 120.400 -0.047 0.000 2.123 299 D HA -0.102 4.538 4.640 0.000 0.000 0.200 299 D C 1.859 178.104 176.300 -0.091 0.000 0.976 299 D CA 0.808 54.777 54.000 -0.051 0.000 0.831 299 D CB -0.044 40.724 40.800 -0.054 0.000 0.974 299 D HN 0.137 nan 8.370 nan 0.000 0.469 300 Q N -0.019 119.662 119.800 -0.200 0.000 2.077 300 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 300 Q C 2.254 178.276 176.000 0.036 0.000 0.989 300 Q CA 1.018 56.614 55.803 -0.346 0.000 0.853 300 Q CB -0.058 28.433 28.738 -0.411 0.000 0.907 300 Q HN 0.313 nan 8.270 nan 0.000 0.418 301 I N -0.106 120.487 120.570 0.039 0.000 2.500 301 I HA -0.169 4.001 4.170 0.000 0.000 0.252 301 I C 2.154 178.313 176.117 0.070 0.000 1.142 301 I CA 0.561 61.908 61.300 0.078 0.000 1.451 301 I CB -0.089 37.939 38.000 0.047 0.000 1.093 301 I HN 0.142 nan 8.210 nan 0.000 0.430 302 A N 0.550 123.399 122.820 0.048 0.000 1.902 302 A HA -0.148 4.172 4.320 0.000 0.000 0.217 302 A C 2.231 179.858 177.584 0.071 0.000 1.181 302 A CA 1.367 53.435 52.037 0.051 0.000 0.623 302 A CB -0.740 18.281 19.000 0.035 0.000 0.818 302 A HN 0.380 nan 8.150 nan 0.000 0.443 303 L N -0.961 120.316 121.223 0.089 0.000 2.109 303 L HA -0.097 4.243 4.340 0.000 0.000 0.207 303 L C 2.568 179.516 176.870 0.130 0.000 1.086 303 L CA 0.715 55.624 54.840 0.117 0.000 0.760 303 L CB -0.461 41.690 42.059 0.154 0.000 0.910 303 L HN 0.370 nan 8.230 nan 0.000 0.437 304 L N -0.407 120.917 121.223 0.168 0.000 2.005 304 L HA -0.199 4.141 4.340 0.000 0.000 0.207 304 L C 2.748 179.663 176.870 0.075 0.000 1.072 304 L CA 1.257 56.163 54.840 0.109 0.000 0.744 304 L CB -0.336 41.798 42.059 0.125 0.000 0.895 304 L HN 0.193 nan 8.230 nan 0.000 0.433 305 K N -0.164 120.283 120.400 0.079 0.000 2.015 305 K HA -0.278 4.042 4.320 0.000 0.000 0.216 305 K C 2.035 178.710 176.600 0.125 0.000 1.052 305 K CA 2.014 58.353 56.287 0.086 0.000 0.937 305 K CB -0.332 32.217 32.500 0.081 0.000 0.719 305 K HN 0.337 nan 8.250 nan 0.000 0.446 306 A N 0.887 123.768 122.820 0.103 0.000 1.929 306 A HA -0.117 4.203 4.320 0.000 0.000 0.216 306 A C 2.089 179.725 177.584 0.087 0.000 1.176 306 A CA 1.985 54.080 52.037 0.098 0.000 0.628 306 A CB -0.375 18.668 19.000 0.071 0.000 0.816 306 A HN 0.460 nan 8.150 nan 0.000 0.444 307 S N -1.616 114.126 115.700 0.071 0.000 2.496 307 S HA -0.051 4.419 4.470 0.000 0.000 0.224 307 S C 1.676 176.310 174.600 0.057 0.000 0.996 307 S CA 1.244 59.472 58.200 0.047 0.000 0.927 307 S CB -0.721 62.490 63.200 0.019 0.000 0.774 307 S HN 0.408 nan 8.310 nan 0.000 0.524 308 T N 2.956 117.565 114.554 0.092 0.000 2.635 308 T HA -0.062 4.288 4.350 0.000 0.000 0.267 308 T C 1.589 176.382 174.700 0.155 0.000 1.040 308 T CA 1.706 63.874 62.100 0.114 0.000 1.156 308 T CB -0.520 68.425 68.868 0.129 0.000 0.863 308 T HN 0.426 nan 8.240 nan 0.000 0.430 309 I N 1.131 121.814 120.570 0.188 0.000 2.226 309 I HA -0.107 4.063 4.170 0.000 0.000 0.245 309 I C 2.255 178.372 176.117 -0.000 0.000 1.100 309 I CA 1.539 62.859 61.300 0.034 0.000 1.374 309 I CB -0.318 37.531 38.000 -0.252 0.000 1.057 309 I HN 0.284 nan 8.210 nan 0.000 0.413 310 E N 0.309 120.513 120.200 0.006 0.000 2.051 310 E HA -0.219 4.131 4.350 0.000 0.000 0.192 310 E C 2.305 178.916 176.600 0.018 0.000 0.991 310 E CA 1.869 58.261 56.400 -0.014 0.000 0.799 310 E CB -0.269 29.424 29.700 -0.012 0.000 0.748 310 E HN 0.523 nan 8.360 nan 0.000 0.449 311 I N 0.763 121.349 120.570 0.027 0.000 2.226 311 I HA -0.288 3.882 4.170 0.000 0.000 0.245 311 I C 2.664 178.799 176.117 0.029 0.000 1.100 311 I CA 0.974 62.286 61.300 0.020 0.000 1.374 311 I CB -0.146 37.846 38.000 -0.014 0.000 1.057 311 I HN 0.157 nan 8.210 nan 0.000 0.413 312 M N 0.344 119.971 119.600 0.046 0.000 2.149 312 M HA -0.235 4.245 4.480 0.000 0.000 0.261 312 M C 2.120 178.477 176.300 0.095 0.000 1.064 312 M CA 1.920 57.260 55.300 0.068 0.000 1.102 312 M CB -0.004 32.656 32.600 0.100 0.000 1.369 312 M HN 0.198 nan 8.290 nan 0.000 0.408 313 L N -0.840 120.434 121.223 0.084 0.000 2.240 313 L HA -0.128 4.212 4.340 0.000 0.000 0.211 313 L C 2.142 179.143 176.870 0.219 0.000 1.106 313 L CA 0.089 54.996 54.840 0.112 0.000 0.793 313 L CB -0.405 41.663 42.059 0.014 0.000 0.927 313 L HN 0.307 nan 8.230 nan 0.000 0.446 314 L N -0.344 121.005 121.223 0.211 0.000 2.072 314 L HA -0.120 4.220 4.340 0.000 0.000 0.205 314 L C 2.574 179.520 176.870 0.127 0.000 1.079 314 L CA 1.675 56.692 54.840 0.295 0.000 0.752 314 L CB -0.476 41.735 42.059 0.254 0.000 0.906 314 L HN 0.151 nan 8.230 nan 0.000 0.436 315 E N -0.925 119.295 120.200 0.034 0.000 2.106 315 E HA -0.149 4.201 4.350 0.000 0.000 0.192 315 E C 2.042 178.631 176.600 -0.018 0.000 0.984 315 E CA 1.562 57.924 56.400 -0.063 0.000 0.806 315 E CB -0.368 29.304 29.700 -0.046 0.000 0.750 315 E HN 0.489 nan 8.360 nan 0.000 0.458 316 T N 1.476 116.086 114.554 0.093 0.000 2.622 316 T HA -0.164 4.186 4.350 0.000 0.000 0.266 316 T C 2.002 176.688 174.700 -0.024 0.000 1.047 316 T CA 1.813 63.977 62.100 0.106 0.000 1.159 316 T CB -0.362 68.639 68.868 0.221 0.000 0.863 316 T HN 0.291 nan 8.240 nan 0.000 0.422 317 A N 1.627 124.462 122.820 0.024 0.000 1.917 317 A HA -0.212 4.109 4.320 0.000 0.000 0.219 317 A C 2.278 179.847 177.584 -0.026 0.000 1.182 317 A CA 2.189 54.208 52.037 -0.031 0.000 0.633 317 A CB -0.726 18.253 19.000 -0.035 0.000 0.819 317 A HN 0.453 nan 8.150 nan 0.000 0.448 318 R N -0.497 119.932 120.500 -0.118 0.000 2.127 318 R HA -0.098 4.242 4.340 0.000 0.000 0.238 318 R C 1.561 177.742 176.300 -0.198 0.000 1.134 318 R CA 1.587 57.488 56.100 -0.331 0.000 0.975 318 R CB -0.122 29.694 30.300 -0.807 0.000 0.865 318 R HN 0.517 nan 8.270 nan 0.000 0.447 319 R N -1.049 119.350 120.500 -0.169 0.000 2.388 319 R HA 0.030 4.371 4.340 0.000 0.000 0.247 319 R C -0.571 175.629 176.300 -0.166 0.000 0.931 319 R CA -0.307 55.678 56.100 -0.192 0.000 1.082 319 R CB 0.287 30.427 30.300 -0.266 0.000 1.135 319 R HN 0.115 nan 8.270 nan 0.000 0.525 320 Y N 1.629 121.797 120.300 -0.221 0.000 2.377 320 Y HA 0.168 4.718 4.550 0.000 0.000 0.330 320 Y C -0.328 175.510 175.900 -0.104 0.000 1.108 320 Y CA -1.034 56.951 58.100 -0.192 0.000 1.308 320 Y CB 0.485 38.819 38.460 -0.210 0.000 1.216 320 Y HN -0.117 nan 8.280 nan 0.000 0.518 321 N N 3.942 122.212 118.700 -0.717 0.000 2.476 321 N HA 0.094 4.834 4.740 0.000 0.000 0.257 321 N C -0.102 174.924 175.510 -0.808 0.000 0.970 321 N CA -0.348 52.368 53.050 -0.556 0.000 0.938 321 N CB 0.448 38.746 38.487 -0.315 0.000 1.144 321 N HN 0.856 nan 8.380 nan 0.000 0.500 322 H N 2.294 120.993 119.070 -0.618 0.000 2.529 322 H HA 0.147 4.703 4.556 0.000 0.000 0.277 322 H C 1.330 176.562 175.328 -0.160 0.000 0.999 322 H CA 1.246 57.085 56.048 -0.349 0.000 1.256 322 H CB 0.491 30.271 29.762 0.030 0.000 1.402 322 H HN 0.721 nan 8.280 nan 0.000 0.566 323 E N -0.464 119.612 120.200 -0.206 0.000 2.085 323 E HA -0.165 4.186 4.350 0.000 0.000 0.194 323 E C 1.404 177.882 176.600 -0.205 0.000 0.994 323 E CA 1.950 58.241 56.400 -0.181 0.000 0.801 323 E CB 0.145 29.776 29.700 -0.114 0.000 0.743 323 E HN 0.653 nan 8.360 nan 0.000 0.453 324 T N -3.565 110.861 114.554 -0.214 0.000 2.985 324 T HA 0.151 4.501 4.350 0.000 0.000 0.254 324 T C 0.283 174.909 174.700 -0.125 0.000 1.021 324 T CA 0.309 62.319 62.100 -0.150 0.000 0.957 324 T CB 0.180 68.976 68.868 -0.119 0.000 1.047 324 T HN 0.219 nan 8.240 nan 0.000 0.511 325 E N -0.038 120.038 120.200 -0.206 0.000 2.586 325 E HA -0.162 4.188 4.350 0.000 0.000 0.259 325 E C -0.695 176.049 176.600 0.239 0.000 1.107 325 E CA 0.190 56.607 56.400 0.027 0.000 0.754 325 E CB -2.331 27.452 29.700 0.138 0.000 1.335 325 E HN 0.635 nan 8.360 nan 0.000 0.411 326 C N -0.068 119.239 119.300 0.012 0.000 2.614 326 C HA 0.688 5.148 4.460 0.000 0.000 0.320 326 C C 0.561 175.544 174.990 -0.011 0.000 1.200 326 C CA -0.792 58.303 59.018 0.128 0.000 1.700 326 C CB 0.921 28.685 27.740 0.040 0.000 2.275 326 C HN 0.256 nan 8.230 nan 0.000 0.492 327 I N 1.586 122.178 120.570 0.038 0.000 2.392 327 I HA 0.333 4.503 4.170 0.000 0.000 0.295 327 I C 0.042 175.916 176.117 -0.405 0.000 0.985 327 I CA 0.334 61.504 61.300 -0.217 0.000 1.221 327 I CB 1.552 39.386 38.000 -0.275 0.000 1.366 327 I HN 0.608 nan 8.210 nan 0.000 0.467 328 T N 6.338 120.606 114.554 -0.476 0.000 2.770 328 T HA 0.490 4.840 4.350 0.000 0.000 0.297 328 T C -0.438 174.012 174.700 -0.417 0.000 0.997 328 T CA -0.300 61.566 62.100 -0.391 0.000 0.949 328 T CB 0.061 68.786 68.868 -0.238 0.000 0.941 328 T HN 0.125 nan 8.240 nan 0.000 0.457 329 F N 2.247 122.189 119.950 -0.013 0.000 2.397 329 F HA 0.453 4.980 4.527 0.000 0.000 0.331 329 F C 1.231 177.079 175.800 0.080 0.000 1.090 329 F CA -1.244 56.778 58.000 0.037 0.000 1.065 329 F CB 0.895 39.926 39.000 0.052 0.000 1.184 329 F HN 0.360 nan 8.300 nan 0.000 0.499 330 L N 2.376 123.755 121.223 0.260 0.000 3.839 330 L HA -0.433 3.907 4.340 0.000 0.000 0.416 330 L C 1.185 178.075 176.870 0.033 0.000 1.195 330 L CA 0.830 55.767 54.840 0.161 0.000 0.946 330 L CB -1.290 40.935 42.059 0.276 0.000 1.891 330 L HN 0.973 nan 8.230 nan 0.000 0.963 331 K N -1.732 118.673 120.400 0.007 0.000 3.575 331 K HA -0.281 4.039 4.320 0.000 0.000 0.272 331 K C 0.808 177.342 176.600 -0.109 0.000 1.019 331 K CA 1.879 58.154 56.287 -0.021 0.000 1.123 331 K CB -0.629 31.931 32.500 0.100 0.000 1.364 331 K HN 0.533 nan 8.250 nan 0.000 0.482 332 D N -1.399 118.849 120.400 -0.254 0.000 2.401 332 D HA 0.197 4.837 4.640 0.000 0.000 0.269 332 D C -0.566 175.489 176.300 -0.407 0.000 1.117 332 D CA -0.081 53.702 54.000 -0.361 0.000 0.829 332 D CB 0.499 41.018 40.800 -0.468 0.000 1.350 332 D HN 0.129 nan 8.370 nan 0.000 0.529 333 F N 2.096 121.971 119.950 -0.124 0.000 2.406 333 F HA 0.253 4.781 4.527 0.000 0.000 0.358 333 F C 0.548 175.939 175.800 -0.682 0.000 1.161 333 F CA -0.440 57.370 58.000 -0.316 0.000 1.185 333 F CB 0.620 39.638 39.000 0.029 0.000 1.421 333 F HN -0.218 nan 8.300 nan 0.000 0.576 334 T N 0.037 114.207 114.554 -0.640 0.000 2.767 334 T HA 0.552 4.903 4.350 0.000 0.000 0.284 334 T C -0.889 173.408 174.700 -0.672 0.000 0.973 334 T CA -0.549 61.231 62.100 -0.534 0.000 0.996 334 T CB 0.647 69.358 68.868 -0.262 0.000 0.927 334 T HN 0.348 nan 8.240 nan 0.000 0.456 335 Y N 1.128 121.500 120.300 0.120 0.000 2.477 335 Y HA 0.555 5.105 4.550 0.000 0.000 0.347 335 Y C 0.816 176.993 175.900 0.462 0.000 0.981 335 Y CA -1.274 56.987 58.100 0.269 0.000 1.033 335 Y CB 2.410 41.086 38.460 0.359 0.000 1.245 335 Y HN 0.953 nan 8.280 nan 0.000 0.455 336 S N 0.741 116.785 115.700 0.574 0.000 2.719 336 S HA 0.394 4.864 4.470 0.000 0.000 0.285 336 S C 0.835 175.603 174.600 0.281 0.000 1.137 336 S CA -0.895 57.542 58.200 0.395 0.000 1.012 336 S CB 1.527 64.853 63.200 0.210 0.000 1.134 336 S HN 0.767 nan 8.310 nan 0.000 0.544 337 K N 0.125 120.345 120.400 -0.300 0.000 2.103 337 K HA -0.139 4.181 4.320 0.000 0.000 0.207 337 K C 1.123 177.709 176.600 -0.024 0.000 1.048 337 K CA 1.847 57.792 56.287 -0.571 0.000 0.930 337 K CB -0.319 31.772 32.500 -0.682 0.000 0.716 337 K HN 0.534 nan 8.250 nan 0.000 0.444 338 D N 0.517 120.968 120.400 0.086 0.000 2.194 338 D HA -0.097 4.543 4.640 0.000 0.000 0.204 338 D C 1.401 177.884 176.300 0.305 0.000 0.964 338 D CA 0.866 54.981 54.000 0.191 0.000 0.846 338 D CB -0.084 40.804 40.800 0.147 0.000 0.962 338 D HN 0.129 nan 8.370 nan 0.000 0.490 339 D N -0.139 120.500 120.400 0.398 0.000 2.097 339 D HA -0.129 4.512 4.640 0.000 0.000 0.197 339 D C 1.949 178.449 176.300 0.334 0.000 0.984 339 D CA 0.571 54.857 54.000 0.477 0.000 0.826 339 D CB -0.361 40.759 40.800 0.532 0.000 0.973 339 D HN 0.189 nan 8.370 nan 0.000 0.460 340 F N 0.708 120.771 119.950 0.190 0.000 2.091 340 F HA -0.188 4.339 4.527 0.000 0.000 0.299 340 F C 2.502 178.289 175.800 -0.022 0.000 1.103 340 F CA 1.300 59.330 58.000 0.050 0.000 1.228 340 F CB -0.857 38.322 39.000 0.298 0.000 0.984 340 F HN 0.129 nan 8.300 nan 0.000 0.477 341 H N 0.073 119.260 119.070 0.195 0.000 2.357 341 H HA -0.028 4.528 4.556 0.000 0.000 0.301 341 H C 2.360 177.715 175.328 0.044 0.000 1.082 341 H CA 1.712 57.822 56.048 0.103 0.000 1.342 341 H CB -0.163 29.648 29.762 0.081 0.000 1.389 341 H HN 0.031 nan 8.280 nan 0.000 0.511 342 R N -0.221 120.247 120.500 -0.054 0.000 2.154 342 R HA -0.116 4.225 4.340 0.000 0.000 0.248 342 R C 2.028 178.220 176.300 -0.180 0.000 1.155 342 R CA 1.080 57.109 56.100 -0.120 0.000 0.979 342 R CB -0.270 30.053 30.300 0.038 0.000 0.869 342 R HN 0.416 nan 8.270 nan 0.000 0.452 343 A N -0.199 122.498 122.820 -0.205 0.000 2.238 343 A HA 0.213 4.533 4.320 0.000 0.000 0.208 343 A C 1.269 178.812 177.584 -0.068 0.000 1.177 343 A CA 0.679 52.553 52.037 -0.272 0.000 0.804 343 A CB -0.107 18.331 19.000 -0.938 0.000 0.823 343 A HN 0.447 nan 8.150 nan 0.000 0.482 344 G N -1.031 107.697 108.800 -0.120 0.000 2.147 344 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 344 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 344 G C 0.010 174.949 174.900 0.065 0.000 1.005 344 G CA 0.332 45.384 45.100 -0.081 0.000 0.713 344 G HN 0.449 nan 8.290 nan 0.000 0.515 345 L N 0.541 121.847 121.223 0.139 0.000 2.375 345 L HA 0.443 4.784 4.340 0.000 0.000 0.271 345 L C 1.329 178.376 176.870 0.295 0.000 1.107 345 L CA -0.937 54.072 54.840 0.280 0.000 0.806 345 L CB 1.019 43.312 42.059 0.389 0.000 1.146 345 L HN 0.532 nan 8.230 nan 0.000 0.447 346 Q N 1.160 121.136 119.800 0.294 0.000 2.373 346 Q HA 0.149 4.489 4.340 0.000 0.000 0.255 346 Q C 0.499 176.653 176.000 0.257 0.000 0.980 346 Q CA -0.696 55.256 55.803 0.248 0.000 0.882 346 Q CB 1.258 30.103 28.738 0.178 0.000 1.249 346 Q HN 0.418 nan 8.270 nan 0.000 0.438 347 V N 2.166 122.181 119.914 0.170 0.000 2.407 347 V HA -0.261 3.859 4.120 0.000 0.000 0.248 347 V C 1.801 177.960 176.094 0.109 0.000 1.055 347 V CA 2.213 64.566 62.300 0.088 0.000 1.049 347 V CB -0.723 31.089 31.823 -0.019 0.000 0.662 347 V HN 0.841 nan 8.190 nan 0.000 0.455 348 E N -0.606 119.669 120.200 0.126 0.000 2.219 348 E HA -0.231 4.119 4.350 0.000 0.000 0.198 348 E C 1.816 178.558 176.600 0.237 0.000 0.998 348 E CA 1.422 57.905 56.400 0.138 0.000 0.818 348 E CB -0.210 29.556 29.700 0.110 0.000 0.741 348 E HN 0.633 nan 8.360 nan 0.000 0.477 349 F N -0.104 119.901 119.950 0.092 0.000 2.274 349 F HA 0.146 4.674 4.527 0.000 0.000 0.288 349 F C 1.662 177.557 175.800 0.158 0.000 1.069 349 F CA 0.476 58.548 58.000 0.119 0.000 1.343 349 F CB -0.220 38.866 39.000 0.144 0.000 1.089 349 F HN -0.080 nan 8.300 nan 0.000 0.517 350 I N 0.413 121.051 120.570 0.114 0.000 2.226 350 I HA -0.318 3.853 4.170 0.000 0.000 0.245 350 I C 2.073 178.216 176.117 0.044 0.000 1.100 350 I CA 1.130 62.446 61.300 0.028 0.000 1.374 350 I CB -0.635 37.416 38.000 0.085 0.000 1.057 350 I HN 0.110 nan 8.210 nan 0.000 0.413 351 N N 0.832 119.556 118.700 0.041 0.000 2.058 351 N HA -0.123 4.618 4.740 0.000 0.000 0.191 351 N C -0.682 174.872 175.510 0.074 0.000 1.037 351 N CA 1.572 54.643 53.050 0.035 0.000 0.848 351 N CB -1.686 36.812 38.487 0.020 0.000 1.021 351 N HN 0.209 nan 8.380 nan 0.000 0.422 352 P HA -0.029 nan 4.420 nan 0.000 0.218 352 P C 1.445 178.787 177.300 0.069 0.000 1.148 352 P CA 0.815 63.963 63.100 0.081 0.000 0.822 352 P CB 0.050 31.810 31.700 0.100 0.000 0.784 353 I N -2.331 118.241 120.570 0.002 0.000 2.179 353 I HA -0.249 3.921 4.170 0.000 0.000 0.242 353 I C 1.993 178.045 176.117 -0.109 0.000 1.088 353 I CA 1.541 62.798 61.300 -0.071 0.000 1.357 353 I CB -0.550 37.312 38.000 -0.231 0.000 1.051 353 I HN -0.137 nan 8.210 nan 0.000 0.409 354 F N 0.734 120.561 119.950 -0.204 0.000 2.206 354 F HA -0.148 4.380 4.527 0.000 0.000 0.298 354 F C 2.603 178.245 175.800 -0.263 0.000 1.090 354 F CA 1.397 59.226 58.000 -0.284 0.000 1.323 354 F CB -0.446 38.414 39.000 -0.234 0.000 1.028 354 F HN 0.101 nan 8.300 nan 0.000 0.492 355 E N -0.116 120.107 120.200 0.038 0.000 2.077 355 E HA -0.279 4.071 4.350 0.000 0.000 0.193 355 E C 2.232 178.818 176.600 -0.024 0.000 0.989 355 E CA 1.330 57.732 56.400 0.004 0.000 0.800 355 E CB -0.419 29.308 29.700 0.046 0.000 0.746 355 E HN 0.377 nan 8.360 nan 0.000 0.452 356 F N 1.344 121.216 119.950 -0.131 0.000 2.186 356 F HA -0.113 4.414 4.527 0.000 0.000 0.299 356 F C 2.347 178.032 175.800 -0.191 0.000 1.090 356 F CA 1.613 59.537 58.000 -0.128 0.000 1.307 356 F CB -0.292 38.656 39.000 -0.087 0.000 1.019 356 F HN -0.037 nan 8.300 nan 0.000 0.489 357 S N 0.530 115.995 115.700 -0.392 0.000 2.383 357 S HA -0.142 4.328 4.470 0.000 0.000 0.227 357 S C 2.000 176.230 174.600 -0.617 0.000 1.026 357 S CA 1.121 58.964 58.200 -0.594 0.000 0.981 357 S CB -0.326 62.362 63.200 -0.854 0.000 0.818 357 S HN 0.399 nan 8.310 nan 0.000 0.472 358 R N 1.228 121.353 120.500 -0.625 0.000 2.092 358 R HA 0.028 4.368 4.340 0.000 0.000 0.231 358 R C 2.585 178.727 176.300 -0.263 0.000 1.119 358 R CA 1.226 57.101 56.100 -0.376 0.000 0.970 358 R CB -0.488 29.642 30.300 -0.284 0.000 0.864 358 R HN 0.412 nan 8.270 nan 0.000 0.440 359 A N 1.019 123.672 122.820 -0.279 0.000 1.930 359 A HA -0.126 4.194 4.320 0.000 0.000 0.217 359 A C 2.141 179.566 177.584 -0.264 0.000 1.175 359 A CA 1.107 53.004 52.037 -0.233 0.000 0.627 359 A CB -0.228 18.652 19.000 -0.200 0.000 0.815 359 A HN 0.085 nan 8.150 nan 0.000 0.443 360 M N -0.835 118.531 119.600 -0.390 0.000 2.086 360 M HA -0.090 4.390 4.480 0.000 0.000 0.261 360 M C 2.223 178.440 176.300 -0.140 0.000 1.067 360 M CA 1.658 56.767 55.300 -0.318 0.000 1.116 360 M CB -1.235 31.124 32.600 -0.401 0.000 1.348 360 M HN 0.531 nan 8.290 nan 0.000 0.407 361 R N 0.097 120.549 120.500 -0.080 0.000 2.091 361 R HA -0.149 4.191 4.340 0.000 0.000 0.238 361 R C 2.323 178.608 176.300 -0.025 0.000 1.136 361 R CA 1.553 57.662 56.100 0.015 0.000 0.959 361 R CB -0.094 30.285 30.300 0.131 0.000 0.856 361 R HN 0.305 nan 8.270 nan 0.000 0.437 362 R N 0.113 120.570 120.500 -0.072 0.000 2.117 362 R HA -0.152 4.188 4.340 0.000 0.000 0.243 362 R C 2.306 178.574 176.300 -0.054 0.000 1.143 362 R CA 1.577 57.636 56.100 -0.069 0.000 0.968 362 R CB -0.331 29.914 30.300 -0.092 0.000 0.863 362 R HN 0.303 nan 8.270 nan 0.000 0.444 363 L N -0.688 120.491 121.223 -0.072 0.000 2.201 363 L HA 0.004 4.345 4.340 0.000 0.000 0.212 363 L C 1.166 178.012 176.870 -0.040 0.000 1.105 363 L CA 0.801 55.602 54.840 -0.065 0.000 0.775 363 L CB -0.343 41.653 42.059 -0.105 0.000 0.913 363 L HN 0.480 nan 8.230 nan 0.000 0.440 364 G N 1.044 109.828 108.800 -0.026 0.000 2.298 364 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 364 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 364 G C -0.226 174.680 174.900 0.010 0.000 1.075 364 G CA -0.326 44.778 45.100 0.006 0.000 0.960 364 G HN 0.093 nan 8.290 nan 0.000 0.502 365 L N 1.488 122.693 121.223 -0.030 0.000 2.410 365 L HA 0.408 4.748 4.340 0.000 0.000 0.273 365 L C 0.974 177.895 176.870 0.084 0.000 1.152 365 L CA 0.150 54.941 54.840 -0.080 0.000 0.855 365 L CB 0.701 42.464 42.059 -0.492 0.000 1.129 365 L HN 0.536 nan 8.230 nan 0.000 0.463 366 D N 0.938 121.403 120.400 0.109 0.000 2.451 366 D HA 0.077 4.717 4.640 0.000 0.000 0.259 366 D C 0.440 176.852 176.300 0.187 0.000 1.201 366 D CA -0.485 53.610 54.000 0.157 0.000 1.028 366 D CB 0.496 41.395 40.800 0.165 0.000 1.095 366 D HN 0.396 nan 8.370 nan 0.000 0.539 367 D N -0.372 120.116 120.400 0.148 0.000 2.149 367 D HA -0.131 4.510 4.640 0.000 0.000 0.198 367 D C 1.899 178.242 176.300 0.072 0.000 0.990 367 D CA 1.942 56.014 54.000 0.120 0.000 0.839 367 D CB -0.498 40.340 40.800 0.063 0.000 0.948 367 D HN 0.549 nan 8.370 nan 0.000 0.460 368 A N 1.112 123.926 122.820 -0.010 0.000 1.858 368 A HA -0.227 4.093 4.320 0.000 0.000 0.216 368 A C 2.131 179.587 177.584 -0.214 0.000 1.190 368 A CA 1.681 53.599 52.037 -0.198 0.000 0.617 368 A CB -0.618 18.051 19.000 -0.551 0.000 0.827 368 A HN 0.190 nan 8.150 nan 0.000 0.443 369 E N -1.430 118.667 120.200 -0.173 0.000 2.077 369 E HA -0.201 4.149 4.350 0.000 0.000 0.193 369 E C 1.817 178.371 176.600 -0.076 0.000 0.989 369 E CA 1.510 57.843 56.400 -0.112 0.000 0.800 369 E CB -0.348 29.318 29.700 -0.057 0.000 0.746 369 E HN 0.782 nan 8.360 nan 0.000 0.452 370 Y N 0.568 120.851 120.300 -0.029 0.000 2.128 370 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 370 Y C 2.452 178.324 175.900 -0.047 0.000 1.154 370 Y CA 1.125 59.203 58.100 -0.036 0.000 1.149 370 Y CB -0.258 38.169 38.460 -0.056 0.000 0.976 370 Y HN 0.082 nan 8.280 nan 0.000 0.505 371 A N -0.042 122.849 122.820 0.118 0.000 1.877 371 A HA -0.184 4.137 4.320 0.000 0.000 0.216 371 A C 2.179 179.841 177.584 0.130 0.000 1.186 371 A CA 1.781 53.882 52.037 0.105 0.000 0.620 371 A CB -1.090 17.990 19.000 0.133 0.000 0.822 371 A HN 0.480 nan 8.150 nan 0.000 0.443 372 L N -1.352 119.922 121.223 0.086 0.000 2.056 372 L HA -0.136 4.204 4.340 0.000 0.000 0.207 372 L C 2.472 179.398 176.870 0.095 0.000 1.078 372 L CA 0.789 55.696 54.840 0.111 0.000 0.749 372 L CB -0.546 41.579 42.059 0.110 0.000 0.901 372 L HN 0.337 nan 8.230 nan 0.000 0.433 373 L N -0.056 121.211 121.223 0.074 0.000 2.127 373 L HA -0.210 4.131 4.340 0.000 0.000 0.211 373 L C 2.276 179.184 176.870 0.063 0.000 1.089 373 L CA 1.761 56.640 54.840 0.066 0.000 0.757 373 L CB -0.348 41.726 42.059 0.024 0.000 0.899 373 L HN 0.124 nan 8.230 nan 0.000 0.434 374 I N -1.440 119.167 120.570 0.062 0.000 2.353 374 I HA -0.242 3.929 4.170 0.000 0.000 0.248 374 I C 2.474 178.602 176.117 0.019 0.000 1.119 374 I CA 1.008 62.334 61.300 0.043 0.000 1.417 374 I CB -0.431 37.564 38.000 -0.009 0.000 1.078 374 I HN 0.259 nan 8.210 nan 0.000 0.421 375 A N 0.979 123.789 122.820 -0.017 0.000 1.873 375 A HA -0.149 4.172 4.320 0.000 0.000 0.215 375 A C 2.266 179.784 177.584 -0.111 0.000 1.186 375 A CA 1.409 53.301 52.037 -0.242 0.000 0.616 375 A CB -0.792 17.798 19.000 -0.683 0.000 0.823 375 A HN 0.346 nan 8.150 nan 0.000 0.442 376 I N 0.220 120.811 120.570 0.034 0.000 2.163 376 I HA -0.297 3.873 4.170 0.000 0.000 0.243 376 I C 2.541 178.725 176.117 0.111 0.000 1.085 376 I CA 1.500 62.894 61.300 0.156 0.000 1.347 376 I CB -0.496 37.603 38.000 0.165 0.000 1.044 376 I HN 0.470 nan 8.210 nan 0.000 0.408 377 N N 1.718 120.449 118.700 0.052 0.000 2.036 377 N HA -0.219 4.521 4.740 0.000 0.000 0.195 377 N C 1.988 177.495 175.510 -0.005 0.000 1.037 377 N CA 1.924 54.992 53.050 0.030 0.000 0.855 377 N CB -0.135 38.365 38.487 0.023 0.000 1.033 377 N HN 0.307 nan 8.380 nan 0.000 0.423 378 I N -0.020 120.489 120.570 -0.103 0.000 2.163 378 I HA -0.231 3.939 4.170 0.000 0.000 0.243 378 I C 0.575 176.574 176.117 -0.197 0.000 1.085 378 I CA 0.920 62.085 61.300 -0.225 0.000 1.347 378 I CB -0.330 37.374 38.000 -0.493 0.000 1.044 378 I HN -0.001 nan 8.210 nan 0.000 0.408 379 F N 1.575 121.577 119.950 0.087 0.000 2.659 379 F HA 0.137 4.664 4.527 0.000 0.000 0.360 379 F C 0.536 176.386 175.800 0.085 0.000 1.218 379 F CA -0.291 57.770 58.000 0.101 0.000 1.317 379 F CB -0.288 38.786 39.000 0.123 0.000 1.697 379 F HN -0.138 nan 8.300 nan 0.000 0.637 380 S N 0.873 116.687 115.700 0.191 0.000 2.438 380 S HA 0.424 4.894 4.470 0.000 0.000 0.316 380 S C 0.986 175.655 174.600 0.115 0.000 1.084 380 S CA -0.615 57.664 58.200 0.133 0.000 1.107 380 S CB 1.663 64.915 63.200 0.087 0.000 0.981 380 S HN 0.582 nan 8.310 nan 0.000 0.466 381 A N 2.455 125.338 122.820 0.104 0.000 2.067 381 A HA -0.099 4.221 4.320 0.000 0.000 0.219 381 A C 1.425 179.044 177.584 0.058 0.000 1.158 381 A CA 1.407 53.492 52.037 0.080 0.000 0.661 381 A CB -0.377 18.664 19.000 0.068 0.000 0.801 381 A HN 0.795 nan 8.150 nan 0.000 0.452 382 D N -1.054 119.378 120.400 0.053 0.000 2.328 382 D HA 0.036 4.676 4.640 0.000 0.000 0.221 382 D C 0.484 176.806 176.300 0.037 0.000 1.072 382 D CA -0.326 53.698 54.000 0.040 0.000 0.850 382 D CB -0.149 40.671 40.800 0.034 0.000 0.922 382 D HN 0.024 nan 8.370 nan 0.000 0.516 383 R N 1.461 121.988 120.500 0.045 0.000 2.679 383 R HA 0.216 4.556 4.340 0.000 0.000 0.268 383 R C -2.193 174.128 176.300 0.036 0.000 1.044 383 R CA -1.656 54.470 56.100 0.043 0.000 1.105 383 R CB -0.832 29.500 30.300 0.053 0.000 0.989 383 R HN 0.120 nan 8.270 nan 0.000 0.447 384 P HA -0.005 nan 4.420 nan 0.000 0.264 384 P C -0.452 176.865 177.300 0.029 0.000 1.183 384 P CA 0.322 63.439 63.100 0.029 0.000 0.763 384 P CB 0.216 31.934 31.700 0.030 0.000 0.807 385 N N -0.880 117.834 118.700 0.023 0.000 2.754 385 N HA -0.139 4.601 4.740 0.000 0.000 0.248 385 N C -0.803 174.718 175.510 0.019 0.000 1.093 385 N CA 0.171 53.232 53.050 0.020 0.000 0.699 385 N CB -1.677 36.823 38.487 0.020 0.000 1.016 385 N HN 0.105 nan 8.380 nan 0.000 0.552 386 V N 1.185 121.112 119.914 0.022 0.000 2.427 386 V HA 0.048 4.168 4.120 0.000 0.000 0.268 386 V C 1.281 177.384 176.094 0.016 0.000 1.046 386 V CA 0.027 62.341 62.300 0.023 0.000 0.970 386 V CB 1.557 33.400 31.823 0.033 0.000 1.001 386 V HN 0.251 nan 8.190 nan 0.000 0.476 387 Q N 2.924 122.730 119.800 0.010 0.000 2.212 387 Q HA 0.070 4.410 4.340 0.000 0.000 0.199 387 Q C 0.342 176.346 176.000 0.006 0.000 0.950 387 Q CA 0.919 56.726 55.803 0.005 0.000 0.863 387 Q CB 0.425 29.162 28.738 -0.000 0.000 0.944 387 Q HN 0.764 nan 8.270 nan 0.000 0.465 388 E N 1.231 121.435 120.200 0.007 0.000 3.037 388 E HA 0.142 4.492 4.350 0.000 0.000 0.220 388 E C -1.917 174.694 176.600 0.018 0.000 1.142 388 E CA -1.390 55.015 56.400 0.008 0.000 0.888 388 E CB 1.221 30.921 29.700 0.001 0.000 1.329 388 E HN 0.043 nan 8.360 nan 0.000 0.409 389 P HA -0.152 nan 4.420 nan 0.000 0.217 389 P C 1.431 178.749 177.300 0.031 0.000 1.150 389 P CA 1.012 64.131 63.100 0.032 0.000 0.832 389 P CB 0.288 32.005 31.700 0.027 0.000 0.787 390 G N -0.047 108.765 108.800 0.020 0.000 2.443 390 G HA2 -0.202 3.759 3.960 0.000 0.000 0.219 390 G HA3 -0.202 3.759 3.960 0.000 0.000 0.219 390 G C 1.921 176.826 174.900 0.008 0.000 1.131 390 G CA 0.159 45.267 45.100 0.014 0.000 0.775 390 G HN 0.168 nan 8.290 nan 0.000 0.547 391 R N -0.094 120.409 120.500 0.006 0.000 2.073 391 R HA 0.020 4.361 4.340 0.000 0.000 0.229 391 R C 2.739 179.037 176.300 -0.004 0.000 1.120 391 R CA 0.951 57.047 56.100 -0.006 0.000 0.967 391 R CB -0.634 29.660 30.300 -0.009 0.000 0.862 391 R HN 0.328 nan 8.270 nan 0.000 0.436 392 V N 1.031 120.967 119.914 0.037 0.000 2.287 392 V HA -0.239 3.881 4.120 0.000 0.000 0.248 392 V C 2.275 178.417 176.094 0.080 0.000 1.053 392 V CA 1.932 64.289 62.300 0.096 0.000 1.027 392 V CB -0.493 31.417 31.823 0.145 0.000 0.646 392 V HN 0.402 nan 8.190 nan 0.000 0.447 393 E N -0.132 120.106 120.200 0.064 0.000 2.204 393 E HA -0.152 4.198 4.350 0.000 0.000 0.194 393 E C 2.148 178.762 176.600 0.023 0.000 0.989 393 E CA 0.965 57.402 56.400 0.061 0.000 0.824 393 E CB -0.145 29.587 29.700 0.054 0.000 0.756 393 E HN 0.606 nan 8.360 nan 0.000 0.477 394 A N 0.152 122.964 122.820 -0.013 0.000 2.119 394 A HA -0.025 4.296 4.320 0.000 0.000 0.217 394 A C 1.882 179.409 177.584 -0.096 0.000 1.153 394 A CA 0.538 52.550 52.037 -0.042 0.000 0.692 394 A CB -0.081 18.893 19.000 -0.043 0.000 0.799 394 A HN 0.246 nan 8.150 nan 0.000 0.458 395 L N -1.476 119.647 121.223 -0.166 0.000 2.477 395 L HA 0.041 4.381 4.340 0.000 0.000 0.220 395 L C 2.528 179.262 176.870 -0.226 0.000 1.106 395 L CA 0.564 55.188 54.840 -0.360 0.000 0.851 395 L CB -0.032 41.558 42.059 -0.780 0.000 0.994 395 L HN 0.503 nan 8.230 nan 0.000 0.462 396 Q N -0.100 119.706 119.800 0.010 0.000 2.187 396 Q HA -0.199 4.142 4.340 0.000 0.000 0.199 396 Q C 2.108 178.239 176.000 0.218 0.000 0.957 396 Q CA 0.973 56.933 55.803 0.262 0.000 0.857 396 Q CB 0.191 29.081 28.738 0.252 0.000 0.929 396 Q HN 0.457 nan 8.270 nan 0.000 0.453 397 Q N 0.161 120.013 119.800 0.086 0.000 2.045 397 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 397 Q C -0.863 175.149 176.000 0.019 0.000 0.991 397 Q CA 1.851 57.688 55.803 0.056 0.000 0.851 397 Q CB -0.592 28.154 28.738 0.015 0.000 0.911 397 Q HN 0.356 nan 8.270 nan 0.000 0.418 398 P HA -0.159 nan 4.420 nan 0.000 0.218 398 P C 0.440 177.636 177.300 -0.173 0.000 1.148 398 P CA 1.349 64.337 63.100 -0.188 0.000 0.822 398 P CB -0.242 31.244 31.700 -0.357 0.000 0.784 399 Y N -1.121 119.217 120.300 0.064 0.000 2.293 399 Y HA -0.129 4.421 4.550 0.000 0.000 0.291 399 Y C 2.309 178.278 175.900 0.115 0.000 1.137 399 Y CA 0.530 58.690 58.100 0.100 0.000 1.202 399 Y CB -1.164 37.390 38.460 0.156 0.000 0.990 399 Y HN -0.237 nan 8.280 nan 0.000 0.537 400 V N -0.005 120.068 119.914 0.264 0.000 2.427 400 V HA -0.225 3.895 4.120 0.000 0.000 0.248 400 V C 1.867 178.061 176.094 0.166 0.000 1.051 400 V CA 1.834 64.288 62.300 0.258 0.000 1.048 400 V CB -0.506 31.464 31.823 0.245 0.000 0.666 400 V HN 0.407 nan 8.190 nan 0.000 0.456 401 E N 0.687 120.936 120.200 0.082 0.000 2.047 401 E HA -0.131 4.219 4.350 0.000 0.000 0.191 401 E C 2.403 178.994 176.600 -0.015 0.000 0.987 401 E CA 1.192 57.596 56.400 0.007 0.000 0.799 401 E CB -0.362 29.332 29.700 -0.009 0.000 0.752 401 E HN 0.567 nan 8.360 nan 0.000 0.449 402 A N 1.397 124.227 122.820 0.017 0.000 1.917 402 A HA -0.209 4.111 4.320 0.000 0.000 0.219 402 A C 2.180 179.802 177.584 0.063 0.000 1.182 402 A CA 1.259 53.319 52.037 0.038 0.000 0.633 402 A CB -0.579 18.451 19.000 0.049 0.000 0.819 402 A HN 0.214 nan 8.150 nan 0.000 0.448 403 L N -0.877 120.393 121.223 0.079 0.000 2.056 403 L HA -0.078 4.262 4.340 0.000 0.000 0.207 403 L C 2.281 179.075 176.870 -0.127 0.000 1.078 403 L CA 1.990 56.885 54.840 0.092 0.000 0.749 403 L CB -0.636 41.572 42.059 0.248 0.000 0.901 403 L HN 0.408 nan 8.230 nan 0.000 0.433 404 L N -1.170 119.787 121.223 -0.443 0.000 2.012 404 L HA -0.190 4.150 4.340 0.000 0.000 0.210 404 L C 2.420 179.057 176.870 -0.388 0.000 1.073 404 L CA 2.216 56.514 54.840 -0.904 0.000 0.748 404 L CB -0.833 40.773 42.059 -0.756 0.000 0.891 404 L HN 0.272 nan 8.230 nan 0.000 0.431 405 S N -1.597 113.997 115.700 -0.177 0.000 2.368 405 S HA -0.195 4.275 4.470 0.000 0.000 0.224 405 S C 1.798 176.381 174.600 -0.028 0.000 1.029 405 S CA 1.317 59.467 58.200 -0.084 0.000 0.988 405 S CB -0.679 62.500 63.200 -0.035 0.000 0.838 405 S HN 0.625 nan 8.310 nan 0.000 0.462 406 Y N 2.883 123.130 120.300 -0.089 0.000 2.089 406 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 406 Y C 2.913 178.787 175.900 -0.043 0.000 1.139 406 Y CA 2.105 60.179 58.100 -0.043 0.000 1.123 406 Y CB -0.933 37.522 38.460 -0.008 0.000 0.980 406 Y HN 0.396 nan 8.280 nan 0.000 0.493 407 T N -1.703 112.909 114.554 0.096 0.000 2.962 407 T HA -0.132 4.219 4.350 0.000 0.000 0.270 407 T C 1.940 176.609 174.700 -0.052 0.000 1.088 407 T CA 1.268 63.393 62.100 0.041 0.000 1.127 407 T CB -0.381 68.565 68.868 0.129 0.000 0.883 407 T HN 0.327 nan 8.240 nan 0.000 0.493 408 R N 0.200 120.647 120.500 -0.088 0.000 2.115 408 R HA 0.199 4.540 4.340 0.000 0.000 0.226 408 R C 2.242 178.485 176.300 -0.095 0.000 1.100 408 R CA 1.121 57.171 56.100 -0.084 0.000 0.980 408 R CB -0.330 29.913 30.300 -0.094 0.000 0.875 408 R HN 0.479 nan 8.270 nan 0.000 0.445 409 I N 0.190 120.675 120.570 -0.141 0.000 2.480 409 I HA -0.192 3.978 4.170 0.000 0.000 0.251 409 I C 2.421 178.435 176.117 -0.171 0.000 1.124 409 I CA 0.917 62.124 61.300 -0.155 0.000 1.444 409 I CB -0.110 37.776 38.000 -0.190 0.000 1.098 409 I HN 0.054 nan 8.210 nan 0.000 0.428 410 K N 1.211 121.474 120.400 -0.229 0.000 2.007 410 K HA -0.034 4.286 4.320 0.000 0.000 0.206 410 K C 0.693 177.239 176.600 -0.091 0.000 1.047 410 K CA 1.126 57.301 56.287 -0.187 0.000 0.937 410 K CB 0.313 32.681 32.500 -0.221 0.000 0.718 410 K HN 0.020 nan 8.250 nan 0.000 0.438 411 R N 0.838 121.300 120.500 -0.063 0.000 2.477 411 R HA 0.196 4.536 4.340 0.000 0.000 0.285 411 R C -2.408 173.875 176.300 -0.027 0.000 1.415 411 R CA -1.710 54.372 56.100 -0.031 0.000 1.446 411 R CB 1.372 31.668 30.300 -0.007 0.000 1.110 411 R HN 0.211 nan 8.270 nan 0.000 0.590 412 P HA -0.022 nan 4.420 nan 0.000 0.237 412 P C 0.786 178.077 177.300 -0.015 0.000 1.178 412 P CA 0.705 63.788 63.100 -0.029 0.000 0.766 412 P CB 0.590 32.269 31.700 -0.034 0.000 0.876 413 Q N -1.042 118.752 119.800 -0.011 0.000 2.391 413 Q HA 0.044 4.384 4.340 0.000 0.000 0.211 413 Q C 0.241 176.243 176.000 0.003 0.000 0.908 413 Q CA 0.679 56.480 55.803 -0.004 0.000 0.920 413 Q CB -0.090 28.645 28.738 -0.006 0.000 1.056 413 Q HN 0.222 nan 8.270 nan 0.000 0.523 414 D N 1.405 121.808 120.400 0.006 0.000 2.499 414 D HA 0.075 4.715 4.640 0.000 0.000 0.225 414 D C 0.769 177.088 176.300 0.031 0.000 1.124 414 D CA -0.037 53.973 54.000 0.016 0.000 0.938 414 D CB 0.610 41.419 40.800 0.015 0.000 1.014 414 D HN -0.134 nan 8.370 nan 0.000 0.517 415 Q N 2.096 121.915 119.800 0.033 0.000 2.364 415 Q HA -0.027 4.314 4.340 0.000 0.000 0.207 415 Q C 1.455 177.500 176.000 0.075 0.000 0.970 415 Q CA 0.710 56.543 55.803 0.051 0.000 0.888 415 Q CB 0.501 29.263 28.738 0.039 0.000 0.951 415 Q HN 0.635 nan 8.270 nan 0.000 0.469 416 L N -0.384 120.872 121.223 0.055 0.000 2.477 416 L HA 0.053 4.393 4.340 0.000 0.000 0.220 416 L C 2.467 179.369 176.870 0.054 0.000 1.106 416 L CA 0.066 54.934 54.840 0.048 0.000 0.851 416 L CB -0.268 41.805 42.059 0.022 0.000 0.994 416 L HN 0.131 nan 8.230 nan 0.000 0.462 417 R N 0.699 121.240 120.500 0.069 0.000 2.113 417 R HA -0.278 4.062 4.340 0.000 0.000 0.244 417 R C 2.335 178.703 176.300 0.113 0.000 1.142 417 R CA 2.286 58.429 56.100 0.072 0.000 0.953 417 R CB -0.429 29.917 30.300 0.076 0.000 0.860 417 R HN 0.257 nan 8.270 nan 0.000 0.438 418 F N 2.107 122.062 119.950 0.008 0.000 2.084 418 F HA 0.019 4.546 4.527 0.000 0.000 0.296 418 F C -1.128 174.681 175.800 0.015 0.000 1.111 418 F CA 0.684 58.694 58.000 0.017 0.000 1.224 418 F CB -1.008 38.009 39.000 0.029 0.000 0.991 418 F HN 0.054 nan 8.300 nan 0.000 0.471 419 P HA -0.183 nan 4.420 nan 0.000 0.218 419 P C 1.346 178.538 177.300 -0.180 0.000 1.148 419 P CA 1.829 64.771 63.100 -0.263 0.000 0.822 419 P CB -0.264 31.384 31.700 -0.086 0.000 0.784 420 R N -1.072 119.370 120.500 -0.097 0.000 2.115 420 R HA 0.045 4.385 4.340 0.000 0.000 0.230 420 R C 2.664 178.913 176.300 -0.085 0.000 1.111 420 R CA 1.270 57.328 56.100 -0.070 0.000 0.976 420 R CB -0.623 29.652 30.300 -0.042 0.000 0.870 420 R HN 0.214 nan 8.270 nan 0.000 0.445 421 M N 0.300 119.838 119.600 -0.104 0.000 2.086 421 M HA -0.180 4.300 4.480 0.000 0.000 0.261 421 M C 2.134 178.367 176.300 -0.111 0.000 1.067 421 M CA 1.700 56.941 55.300 -0.097 0.000 1.116 421 M CB -0.285 32.282 32.600 -0.055 0.000 1.348 421 M HN 0.158 nan 8.290 nan 0.000 0.407 422 L N -0.376 120.716 121.223 -0.218 0.000 2.131 422 L HA -0.216 4.124 4.340 0.000 0.000 0.210 422 L C 2.572 179.386 176.870 -0.093 0.000 1.092 422 L CA 0.674 55.400 54.840 -0.190 0.000 0.759 422 L CB -0.601 41.255 42.059 -0.338 0.000 0.903 422 L HN 0.403 nan 8.230 nan 0.000 0.435 423 M N -0.330 119.221 119.600 -0.081 0.000 2.279 423 M HA -0.146 4.334 4.480 0.000 0.000 0.264 423 M C 2.050 178.366 176.300 0.028 0.000 1.062 423 M CA 1.415 56.699 55.300 -0.028 0.000 1.099 423 M CB -0.869 31.716 32.600 -0.025 0.000 1.394 423 M HN 0.146 nan 8.290 nan 0.000 0.426 424 K N 0.653 121.086 120.400 0.056 0.000 2.280 424 K HA 0.007 4.327 4.320 0.000 0.000 0.202 424 K C 2.013 178.701 176.600 0.147 0.000 1.047 424 K CA 0.876 57.280 56.287 0.195 0.000 0.942 424 K CB -0.711 31.917 32.500 0.214 0.000 0.739 424 K HN 0.416 nan 8.250 nan 0.000 0.457 425 L N 0.438 121.697 121.223 0.060 0.000 2.217 425 L HA -0.113 4.228 4.340 0.000 0.000 0.211 425 L C 2.240 179.111 176.870 0.002 0.000 1.107 425 L CA 0.449 55.305 54.840 0.026 0.000 0.783 425 L CB -0.512 41.558 42.059 0.019 0.000 0.919 425 L HN -0.158 nan 8.230 nan 0.000 0.442 426 V N -1.224 118.693 119.914 0.006 0.000 2.358 426 V HA -0.216 3.904 4.120 0.000 0.000 0.246 426 V C 2.527 178.610 176.094 -0.018 0.000 1.047 426 V CA 1.893 64.191 62.300 -0.004 0.000 1.035 426 V CB -0.502 31.321 31.823 0.001 0.000 0.658 426 V HN 0.353 nan 8.190 nan 0.000 0.452 427 S N 0.401 116.097 115.700 -0.007 0.000 2.356 427 S HA -0.122 4.348 4.470 0.000 0.000 0.223 427 S C 1.962 176.441 174.600 -0.202 0.000 1.032 427 S CA 1.526 59.694 58.200 -0.054 0.000 1.005 427 S CB -0.439 62.800 63.200 0.064 0.000 0.867 427 S HN 0.452 nan 8.310 nan 0.000 0.449 428 L N 1.107 122.176 121.223 -0.257 0.000 2.079 428 L HA -0.136 4.204 4.340 0.000 0.000 0.210 428 L C 2.777 179.560 176.870 -0.146 0.000 1.081 428 L CA 0.992 55.657 54.840 -0.292 0.000 0.752 428 L CB -0.429 41.511 42.059 -0.198 0.000 0.896 428 L HN 0.186 nan 8.230 nan 0.000 0.433 429 R N -0.505 119.945 120.500 -0.083 0.000 2.083 429 R HA -0.125 4.215 4.340 0.000 0.000 0.237 429 R C 2.233 178.505 176.300 -0.046 0.000 1.137 429 R CA 1.849 57.921 56.100 -0.047 0.000 0.951 429 R CB -1.297 28.988 30.300 -0.025 0.000 0.851 429 R HN 0.326 nan 8.270 nan 0.000 0.434 430 T N 1.860 116.382 114.554 -0.052 0.000 2.777 430 T HA -0.074 4.277 4.350 0.000 0.000 0.266 430 T C 1.791 176.474 174.700 -0.029 0.000 1.040 430 T CA 0.719 62.798 62.100 -0.035 0.000 1.141 430 T CB -0.131 68.722 68.868 -0.025 0.000 0.868 430 T HN -0.034 nan 8.240 nan 0.000 0.444 431 L N 1.161 122.348 121.223 -0.059 0.000 2.131 431 L HA 0.009 4.350 4.340 0.000 0.000 0.210 431 L C 2.673 179.556 176.870 0.021 0.000 1.092 431 L CA 1.320 56.155 54.840 -0.008 0.000 0.759 431 L CB -1.254 40.730 42.059 -0.125 0.000 0.903 431 L HN 0.211 nan 8.230 nan 0.000 0.435 432 S N -1.771 113.910 115.700 -0.031 0.000 2.368 432 S HA -0.183 4.287 4.470 0.000 0.000 0.224 432 S C 2.370 176.953 174.600 -0.029 0.000 1.029 432 S CA 1.550 59.736 58.200 -0.024 0.000 0.988 432 S CB -0.193 62.995 63.200 -0.020 0.000 0.838 432 S HN 0.533 nan 8.310 nan 0.000 0.462 433 S N 0.249 115.928 115.700 -0.036 0.000 2.368 433 S HA -0.071 4.400 4.470 0.000 0.000 0.225 433 S C 1.842 176.395 174.600 -0.078 0.000 1.030 433 S CA 1.554 59.722 58.200 -0.053 0.000 0.999 433 S CB -0.546 62.630 63.200 -0.040 0.000 0.844 433 S HN 0.386 nan 8.310 nan 0.000 0.459 434 V N 2.410 122.294 119.914 -0.050 0.000 2.295 434 V HA -0.168 3.952 4.120 0.000 0.000 0.246 434 V C 2.517 178.466 176.094 -0.242 0.000 1.049 434 V CA 2.179 64.445 62.300 -0.056 0.000 1.024 434 V CB -1.060 30.811 31.823 0.081 0.000 0.648 434 V HN 0.711 nan 8.190 nan 0.000 0.447 435 H N 0.599 119.384 119.070 -0.475 0.000 2.353 435 H HA -0.168 4.388 4.556 0.000 0.000 0.298 435 H C 2.339 177.323 175.328 -0.572 0.000 1.103 435 H CA 2.020 57.530 56.048 -0.896 0.000 1.293 435 H CB 0.110 29.418 29.762 -0.756 0.000 1.372 435 H HN 0.475 nan 8.280 nan 0.000 0.501 436 S N 0.518 115.938 115.700 -0.467 0.000 2.399 436 S HA -0.120 4.350 4.470 0.000 0.000 0.231 436 S C 1.900 176.344 174.600 -0.259 0.000 1.022 436 S CA 1.304 59.286 58.200 -0.363 0.000 0.983 436 S CB -0.116 62.973 63.200 -0.185 0.000 0.803 436 S HN 0.558 nan 8.310 nan 0.000 0.480 437 E N 1.013 121.079 120.200 -0.223 0.000 2.106 437 E HA -0.202 4.148 4.350 0.000 0.000 0.192 437 E C 2.201 178.739 176.600 -0.104 0.000 0.984 437 E CA 1.051 57.381 56.400 -0.117 0.000 0.806 437 E CB -0.148 29.499 29.700 -0.088 0.000 0.750 437 E HN 0.367 nan 8.360 nan 0.000 0.458 438 Q N 1.034 120.675 119.800 -0.265 0.000 2.050 438 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 438 Q C 2.240 178.128 176.000 -0.187 0.000 0.980 438 Q CA 1.921 57.574 55.803 -0.251 0.000 0.840 438 Q CB -0.362 28.076 28.738 -0.500 0.000 0.898 438 Q HN 0.307 nan 8.270 nan 0.000 0.424 439 V N -0.941 118.795 119.914 -0.296 0.000 2.515 439 V HA -0.112 4.008 4.120 0.000 0.000 0.250 439 V C 2.016 178.117 176.094 0.012 0.000 1.058 439 V CA 1.791 64.008 62.300 -0.139 0.000 1.064 439 V CB -0.761 30.951 31.823 -0.184 0.000 0.675 439 V HN 0.374 nan 8.190 nan 0.000 0.461 440 F N 1.776 121.648 119.950 -0.131 0.000 2.186 440 F HA 0.176 4.703 4.527 0.000 0.000 0.299 440 F C 2.477 178.239 175.800 -0.063 0.000 1.090 440 F CA 1.365 59.318 58.000 -0.079 0.000 1.307 440 F CB -0.667 38.286 39.000 -0.079 0.000 1.019 440 F HN 0.261 nan 8.300 nan 0.000 0.489 441 A N -0.211 122.639 122.820 0.049 0.000 2.015 441 A HA -0.089 4.231 4.320 0.000 0.000 0.219 441 A C 2.223 179.766 177.584 -0.067 0.000 1.163 441 A CA 1.306 53.334 52.037 -0.014 0.000 0.646 441 A CB -0.932 18.077 19.000 0.016 0.000 0.806 441 A HN 0.444 nan 8.150 nan 0.000 0.448 442 L N -1.169 120.016 121.223 -0.064 0.000 2.072 442 L HA -0.131 4.209 4.340 0.000 0.000 0.205 442 L C 2.811 179.611 176.870 -0.117 0.000 1.079 442 L CA 1.161 55.952 54.840 -0.082 0.000 0.752 442 L CB -0.432 41.612 42.059 -0.025 0.000 0.906 442 L HN 0.320 nan 8.230 nan 0.000 0.436 443 R N 0.033 120.446 120.500 -0.146 0.000 2.105 443 R HA -0.154 4.186 4.340 0.000 0.000 0.239 443 R C 2.246 178.428 176.300 -0.196 0.000 1.135 443 R CA 1.264 57.255 56.100 -0.181 0.000 0.967 443 R CB -0.443 29.699 30.300 -0.263 0.000 0.861 443 R HN 0.341 nan 8.270 nan 0.000 0.442 444 L N 0.315 121.402 121.223 -0.226 0.000 2.156 444 L HA -0.153 4.188 4.340 0.000 0.000 0.208 444 L C 2.027 178.824 176.870 -0.122 0.000 1.095 444 L CA 1.203 55.938 54.840 -0.175 0.000 0.770 444 L CB -0.211 41.748 42.059 -0.167 0.000 0.914 444 L HN 0.178 nan 8.230 nan 0.000 0.439 445 Q N -0.638 119.091 119.800 -0.119 0.000 2.444 445 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 445 Q C -0.043 175.885 176.000 -0.120 0.000 0.948 445 Q CA 0.159 55.895 55.803 -0.111 0.000 0.946 445 Q CB 0.278 28.945 28.738 -0.117 0.000 1.027 445 Q HN 0.285 nan 8.270 nan 0.000 0.513 446 D N -0.188 120.142 120.400 -0.117 0.000 2.978 446 D HA -0.167 4.473 4.640 0.000 0.000 0.205 446 D C -0.730 175.504 176.300 -0.110 0.000 1.093 446 D CA 1.127 55.066 54.000 -0.102 0.000 1.006 446 D CB -0.728 40.020 40.800 -0.085 0.000 1.116 446 D HN 0.337 nan 8.370 nan 0.000 0.419 447 K N 1.209 121.517 120.400 -0.153 0.000 2.383 447 K HA 0.264 4.584 4.320 0.000 0.000 0.286 447 K C 0.638 177.184 176.600 -0.091 0.000 1.051 447 K CA 0.290 56.454 56.287 -0.206 0.000 0.974 447 K CB 1.246 33.488 32.500 -0.429 0.000 0.968 447 K HN 0.050 nan 8.250 nan 0.000 0.475 448 K N 2.472 122.866 120.400 -0.011 0.000 2.139 448 K HA 0.452 4.772 4.320 0.000 0.000 0.243 448 K C -0.248 176.469 176.600 0.195 0.000 0.983 448 K CA -0.736 55.594 56.287 0.071 0.000 0.890 448 K CB 1.073 33.598 32.500 0.041 0.000 1.090 448 K HN 0.309 nan 8.250 nan 0.000 0.445 449 L N 1.984 123.318 121.223 0.186 0.000 2.358 449 L HA 0.488 4.828 4.340 0.000 0.000 0.268 449 L C -2.101 174.836 176.870 0.111 0.000 1.032 449 L CA -2.179 52.784 54.840 0.206 0.000 0.805 449 L CB 1.154 43.354 42.059 0.235 0.000 1.253 449 L HN 0.458 nan 8.230 nan 0.000 0.452 450 P HA 0.202 nan 4.420 nan 0.000 0.274 450 P C -2.235 175.060 177.300 -0.009 0.000 1.237 450 P CA -1.260 61.851 63.100 0.018 0.000 0.793 450 P CB 0.081 31.773 31.700 -0.014 0.000 0.977 451 P HA -0.212 nan 4.420 nan 0.000 0.215 451 P C 1.530 178.790 177.300 -0.067 0.000 1.163 451 P CA 1.036 64.118 63.100 -0.030 0.000 0.894 451 P CB -0.204 31.480 31.700 -0.027 0.000 0.791 452 L N -1.209 119.958 121.223 -0.095 0.000 2.079 452 L HA -0.162 4.179 4.340 0.000 0.000 0.210 452 L C 2.117 178.831 176.870 -0.260 0.000 1.081 452 L CA 1.863 56.613 54.840 -0.150 0.000 0.752 452 L CB -1.115 40.857 42.059 -0.144 0.000 0.896 452 L HN -0.103 nan 8.230 nan 0.000 0.433 453 L N -1.820 119.238 121.223 -0.275 0.000 2.270 453 L HA -0.030 4.310 4.340 0.000 0.000 0.210 453 L C 2.551 179.292 176.870 -0.215 0.000 1.104 453 L CA 0.946 55.503 54.840 -0.472 0.000 0.804 453 L CB -0.639 41.236 42.059 -0.308 0.000 0.937 453 L HN 0.243 nan 8.230 nan 0.000 0.450 454 S N -0.231 115.435 115.700 -0.056 0.000 2.428 454 S HA -0.129 4.341 4.470 0.000 0.000 0.230 454 S C 1.812 176.413 174.600 0.002 0.000 1.014 454 S CA 1.009 59.228 58.200 0.032 0.000 0.957 454 S CB 0.008 63.231 63.200 0.038 0.000 0.784 454 S HN 0.411 nan 8.310 nan 0.000 0.499 455 E N 0.334 120.495 120.200 -0.066 0.000 2.072 455 E HA -0.056 4.294 4.350 0.000 0.000 0.190 455 E C 1.921 178.481 176.600 -0.067 0.000 0.982 455 E CA 1.312 57.678 56.400 -0.057 0.000 0.803 455 E CB -0.147 29.509 29.700 -0.073 0.000 0.755 455 E HN 0.586 nan 8.360 nan 0.000 0.453 456 I N -0.411 120.046 120.570 -0.188 0.000 2.233 456 I HA -0.193 3.977 4.170 0.000 0.000 0.243 456 I C 2.007 178.155 176.117 0.052 0.000 1.093 456 I CA 0.882 62.064 61.300 -0.197 0.000 1.380 456 I CB -0.196 37.461 38.000 -0.573 0.000 1.067 456 I HN 0.169 nan 8.210 nan 0.000 0.413 457 W N 0.727 122.070 121.300 0.071 0.000 2.699 457 W HA 0.232 4.892 4.660 0.000 0.000 0.265 457 W C 1.114 177.665 176.519 0.053 0.000 1.210 457 W CA -0.367 57.031 57.345 0.088 0.000 1.414 457 W CB -0.894 28.655 29.460 0.148 0.000 1.043 457 W HN 0.021 nan 8.180 nan 0.000 0.599 458 D N 0.000 120.556 120.400 0.260 0.000 6.856 458 D HA 0.000 4.640 4.640 0.000 0.000 0.175 458 D CA 0.000 54.104 54.000 0.174 0.000 0.868 458 D CB 0.000 40.885 40.800 0.141 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683