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 1u3r_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXQDADS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNAHVL 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.800 176.870 -0.117 0.000 1.165 263 L CA 0.000 54.795 54.840 -0.076 0.000 0.813 263 L CB 0.000 42.017 42.059 -0.069 0.000 0.961 264 S N 4.101 119.710 115.700 -0.151 0.000 2.576 264 S HA 0.420 4.890 4.470 0.000 0.000 0.272 264 S C -1.879 172.523 174.600 -0.331 0.000 1.352 264 S CA -0.284 57.781 58.200 -0.225 0.000 1.021 264 S CB 0.615 63.668 63.200 -0.245 0.000 0.887 264 S HN 0.613 nan 8.310 nan 0.000 0.542 265 P HA -0.129 nan 4.420 nan 0.000 0.215 265 P C 1.484 178.299 177.300 -0.808 0.000 1.153 265 P CA 1.506 64.285 63.100 -0.534 0.000 0.853 265 P CB 0.011 31.379 31.700 -0.552 0.000 0.788 266 E N -0.173 119.250 120.200 -1.295 0.000 2.110 266 E HA -0.230 4.120 4.350 0.000 0.000 0.193 266 E C 1.913 178.224 176.600 -0.482 0.000 0.988 266 E CA 1.049 56.729 56.400 -1.200 0.000 0.804 266 E CB -0.268 28.859 29.700 -0.956 0.000 0.745 266 E HN 0.288 nan 8.360 nan 0.000 0.458 267 Q N -0.088 119.496 119.800 -0.360 0.000 2.311 267 Q HA -0.100 4.241 4.340 0.000 0.000 0.203 267 Q C 2.238 178.133 176.000 -0.174 0.000 0.954 267 Q CA 0.527 56.207 55.803 -0.205 0.000 0.885 267 Q CB 0.042 28.685 28.738 -0.158 0.000 0.963 267 Q HN 0.298 nan 8.270 nan 0.000 0.471 268 L N 0.148 121.247 121.223 -0.207 0.000 2.072 268 L HA -0.082 4.258 4.340 0.000 0.000 0.205 268 L C 2.022 178.812 176.870 -0.133 0.000 1.079 268 L CA 1.343 56.090 54.840 -0.154 0.000 0.752 268 L CB -0.475 41.491 42.059 -0.155 0.000 0.906 268 L HN -0.095 nan 8.230 nan 0.000 0.436 269 V N -0.165 119.661 119.914 -0.147 0.000 2.515 269 V HA -0.257 3.863 4.120 0.000 0.000 0.250 269 V C 2.577 178.625 176.094 -0.077 0.000 1.058 269 V CA 1.655 63.904 62.300 -0.086 0.000 1.064 269 V CB -0.555 31.268 31.823 0.001 0.000 0.675 269 V HN 0.428 nan 8.190 nan 0.000 0.461 270 L N 0.614 121.788 121.223 -0.083 0.000 2.093 270 L HA -0.149 4.191 4.340 0.000 0.000 0.208 270 L C 2.827 179.665 176.870 -0.053 0.000 1.085 270 L CA 2.028 56.836 54.840 -0.053 0.000 0.755 270 L CB -1.209 40.818 42.059 -0.052 0.000 0.904 270 L HN 0.579 nan 8.230 nan 0.000 0.435 271 T N -2.090 112.422 114.554 -0.069 0.000 2.915 271 T HA -0.121 4.229 4.350 0.000 0.000 0.269 271 T C 1.826 176.487 174.700 -0.064 0.000 1.071 271 T CA 0.828 62.889 62.100 -0.065 0.000 1.132 271 T CB -0.375 68.446 68.868 -0.078 0.000 0.878 271 T HN 0.231 nan 8.240 nan 0.000 0.479 272 L N -0.263 120.917 121.223 -0.072 0.000 2.109 272 L HA 0.142 4.482 4.340 0.000 0.000 0.207 272 L C 2.594 179.449 176.870 -0.025 0.000 1.086 272 L CA 0.665 55.474 54.840 -0.053 0.000 0.760 272 L CB -0.603 41.409 42.059 -0.079 0.000 0.910 272 L HN 0.251 nan 8.230 nan 0.000 0.437 273 L N -0.066 121.125 121.223 -0.054 0.000 2.046 273 L HA -0.169 4.172 4.340 0.000 0.000 0.208 273 L C 2.459 179.339 176.870 0.016 0.000 1.077 273 L CA 1.783 56.602 54.840 -0.034 0.000 0.747 273 L CB -0.458 41.586 42.059 -0.025 0.000 0.896 273 L HN 0.148 nan 8.230 nan 0.000 0.432 274 E N -0.266 119.938 120.200 0.007 0.000 2.358 274 E HA 0.024 4.374 4.350 0.000 0.000 0.195 274 E C 2.023 178.641 176.600 0.030 0.000 1.010 274 E CA 0.925 57.333 56.400 0.013 0.000 0.856 274 E CB -0.179 29.519 29.700 -0.002 0.000 0.795 274 E HN 0.616 nan 8.360 nan 0.000 0.504 275 A N 0.861 123.709 122.820 0.048 0.000 2.178 275 A HA -0.019 4.301 4.320 0.000 0.000 0.211 275 A C 0.899 178.642 177.584 0.266 0.000 1.157 275 A CA -0.076 52.022 52.037 0.101 0.000 0.780 275 A CB 0.062 19.058 19.000 -0.006 0.000 0.828 275 A HN -0.082 nan 8.150 nan 0.000 0.476 276 E N 1.946 122.256 120.200 0.182 0.000 2.652 276 E HA 0.052 4.402 4.350 0.000 0.000 0.255 276 E C -2.095 174.544 176.600 0.065 0.000 0.952 276 E CA -1.134 55.340 56.400 0.122 0.000 0.947 276 E CB 0.364 30.111 29.700 0.080 0.000 0.912 276 E HN 0.394 nan 8.360 nan 0.000 0.489 277 P HA 0.185 nan 4.420 nan 0.000 0.272 277 P C -2.375 174.832 177.300 -0.154 0.000 1.230 277 P CA -1.074 62.003 63.100 -0.038 0.000 0.788 277 P CB -0.086 31.605 31.700 -0.016 0.000 0.949 278 P HA 0.156 nan 4.420 nan 0.000 0.274 278 P C -0.382 176.779 177.300 -0.231 0.000 1.246 278 P CA -0.138 62.770 63.100 -0.319 0.000 0.795 278 P CB 0.361 31.865 31.700 -0.327 0.000 1.006 279 H N -0.875 118.136 119.070 -0.098 0.000 2.803 279 H HA 0.239 4.795 4.556 0.000 0.000 0.330 279 H C -0.017 175.275 175.328 -0.059 0.000 1.057 279 H CA -0.768 55.245 56.048 -0.058 0.000 1.458 279 H CB 0.510 30.255 29.762 -0.028 0.000 1.470 279 H HN 0.061 nan 8.280 nan 0.000 0.560 280 V N 5.334 125.310 119.914 0.103 0.000 2.483 280 V HA 0.256 4.376 4.120 0.000 0.000 0.295 280 V C -0.386 175.751 176.094 0.072 0.000 1.035 280 V CA -0.710 61.640 62.300 0.084 0.000 0.896 280 V CB 1.456 33.350 31.823 0.117 0.000 0.986 280 V HN 0.408 nan 8.190 nan 0.000 0.447 281 L N 4.472 125.735 121.223 0.067 0.000 2.370 281 L HA 0.557 4.897 4.340 0.000 0.000 0.266 281 L C 0.602 177.505 176.870 0.054 0.000 1.002 281 L CA -0.216 54.657 54.840 0.054 0.000 0.818 281 L CB 1.841 43.927 42.059 0.045 0.000 1.325 281 L HN 0.697 nan 8.230 nan 0.000 0.418 282 I N -2.214 118.388 120.570 0.054 0.000 3.793 282 I HA 0.242 4.412 4.170 0.000 0.000 0.315 282 I C 0.263 176.410 176.117 0.049 0.000 1.275 282 I CA -0.050 61.280 61.300 0.051 0.000 1.214 282 I CB 0.164 38.201 38.000 0.062 0.000 1.018 282 I HN 0.647 nan 8.210 nan 0.000 0.439 283 S N 1.575 117.302 115.700 0.045 0.000 3.783 283 S HA -0.214 4.256 4.470 0.000 0.000 0.360 283 S C 0.334 174.954 174.600 0.032 0.000 1.006 283 S CA 0.646 58.867 58.200 0.036 0.000 1.115 283 S CB -1.466 61.755 63.200 0.035 0.000 0.893 283 S HN 0.825 nan 8.310 nan 0.000 0.475 284 R N 1.219 121.740 120.500 0.034 0.000 2.310 284 R HA 0.469 4.809 4.340 0.000 0.000 0.324 284 R C -2.909 173.386 176.300 -0.008 0.000 0.955 284 R CA -1.953 54.157 56.100 0.017 0.000 0.830 284 R CB 0.693 31.016 30.300 0.038 0.000 1.154 284 R HN -0.011 nan 8.270 nan 0.000 0.458 285 P HA -0.042 nan 4.420 nan 0.000 0.265 285 P C -0.652 176.609 177.300 -0.065 0.000 1.193 285 P CA 0.080 63.160 63.100 -0.033 0.000 0.765 285 P CB 1.026 32.707 31.700 -0.033 0.000 0.823 286 S N 1.912 117.580 115.700 -0.053 0.000 2.573 286 S HA 0.385 4.855 4.470 0.000 0.000 0.297 286 S C -0.094 174.438 174.600 -0.114 0.000 1.280 286 S CA 0.664 58.821 58.200 -0.073 0.000 1.061 286 S CB -0.710 62.467 63.200 -0.037 0.000 0.812 286 S HN 0.637 nan 8.310 nan 0.000 0.500 287 A N 5.392 128.098 122.820 -0.191 0.000 2.550 287 A HA 0.594 4.914 4.320 0.000 0.000 0.295 287 A C -3.147 174.243 177.584 -0.323 0.000 1.001 287 A CA -1.296 50.617 52.037 -0.206 0.000 0.660 287 A CB -0.067 18.819 19.000 -0.191 0.000 1.308 287 A HN 0.629 nan 8.150 nan 0.000 0.426 288 P HA 0.449 nan 4.420 nan 0.000 0.268 288 P C -0.852 176.300 177.300 -0.247 0.000 1.208 288 P CA 0.396 63.411 63.100 -0.141 0.000 0.777 288 P CB 0.077 31.749 31.700 -0.047 0.000 0.875 289 F N 0.621 120.582 119.950 0.018 0.000 2.397 289 F HA 0.474 5.002 4.527 0.000 0.000 0.331 289 F C 1.212 177.020 175.800 0.013 0.000 1.090 289 F CA 0.111 58.121 58.000 0.017 0.000 1.065 289 F CB 1.187 40.203 39.000 0.026 0.000 1.184 289 F HN 0.238 nan 8.300 nan 0.000 0.499 290 T N -2.005 112.689 114.554 0.232 0.000 2.907 290 T HA 0.354 4.704 4.350 0.000 0.000 0.290 290 T C 0.661 175.436 174.700 0.125 0.000 1.066 290 T CA -0.796 61.380 62.100 0.128 0.000 1.012 290 T CB 1.551 70.462 68.868 0.072 0.000 1.184 290 T HN 0.608 nan 8.240 nan 0.000 0.522 291 E N 0.220 120.462 120.200 0.071 0.000 2.118 291 E HA -0.149 4.201 4.350 0.000 0.000 0.195 291 E C 2.280 178.915 176.600 0.059 0.000 0.992 291 E CA 1.360 57.789 56.400 0.049 0.000 0.804 291 E CB -0.325 29.392 29.700 0.029 0.000 0.741 291 E HN 0.719 nan 8.360 nan 0.000 0.458 292 A N 1.448 124.305 122.820 0.062 0.000 1.840 292 A HA -0.183 4.137 4.320 0.000 0.000 0.214 292 A C 2.387 180.025 177.584 0.090 0.000 1.198 292 A CA 1.863 53.936 52.037 0.060 0.000 0.608 292 A CB -0.755 18.271 19.000 0.044 0.000 0.839 292 A HN 0.328 nan 8.150 nan 0.000 0.443 293 S N -0.471 115.301 115.700 0.121 0.000 2.382 293 S HA -0.237 4.233 4.470 0.000 0.000 0.228 293 S C 2.089 176.860 174.600 0.284 0.000 1.027 293 S CA 1.807 60.113 58.200 0.178 0.000 0.991 293 S CB -0.618 62.666 63.200 0.140 0.000 0.823 293 S HN 0.533 nan 8.310 nan 0.000 0.469 294 M N 0.560 120.325 119.600 0.275 0.000 2.066 294 M HA -0.056 4.424 4.480 0.000 0.000 0.259 294 M C 2.190 178.483 176.300 -0.013 0.000 1.074 294 M CA 1.746 57.086 55.300 0.066 0.000 1.114 294 M CB -0.250 32.317 32.600 -0.055 0.000 1.306 294 M HN 0.234 nan 8.290 nan 0.000 0.411 295 M N 0.149 119.759 119.600 0.016 0.000 2.108 295 M HA -0.203 4.277 4.480 0.000 0.000 0.261 295 M C 2.315 178.649 176.300 0.056 0.000 1.066 295 M CA 1.819 57.133 55.300 0.024 0.000 1.107 295 M CB -1.466 31.165 32.600 0.051 0.000 1.356 295 M HN 0.597 nan 8.290 nan 0.000 0.406 296 M N -0.183 119.466 119.600 0.082 0.000 2.159 296 M HA -0.060 4.420 4.480 0.000 0.000 0.263 296 M C 1.991 178.367 176.300 0.126 0.000 1.063 296 M CA 1.944 57.312 55.300 0.113 0.000 1.110 296 M CB -0.899 31.763 32.600 0.103 0.000 1.374 296 M HN 0.033 nan 8.290 nan 0.000 0.411 297 S N 0.682 116.447 115.700 0.108 0.000 2.383 297 S HA 0.062 4.532 4.470 0.000 0.000 0.227 297 S C 1.874 176.479 174.600 0.008 0.000 1.026 297 S CA 1.419 59.675 58.200 0.094 0.000 0.981 297 S CB -0.543 62.761 63.200 0.174 0.000 0.818 297 S HN 0.581 nan 8.310 nan 0.000 0.472 298 L N 1.314 122.505 121.223 -0.055 0.000 2.027 298 L HA -0.111 4.230 4.340 0.000 0.000 0.206 298 L C 3.023 179.897 176.870 0.006 0.000 1.074 298 L CA 1.621 56.401 54.840 -0.101 0.000 0.745 298 L CB -1.228 40.729 42.059 -0.170 0.000 0.898 298 L HN 0.464 nan 8.230 nan 0.000 0.433 299 T N -2.210 112.386 114.554 0.069 0.000 2.746 299 T HA -0.273 4.077 4.350 0.000 0.000 0.267 299 T C 1.872 176.590 174.700 0.030 0.000 1.039 299 T CA 1.455 63.631 62.100 0.126 0.000 1.142 299 T CB -0.256 68.752 68.868 0.233 0.000 0.866 299 T HN 0.212 nan 8.240 nan 0.000 0.444 300 K N 0.419 120.838 120.400 0.033 0.000 2.057 300 K HA -0.066 4.254 4.320 0.000 0.000 0.207 300 K C 2.334 178.799 176.600 -0.226 0.000 1.049 300 K CA 1.412 57.557 56.287 -0.237 0.000 0.931 300 K CB -0.396 32.114 32.500 0.017 0.000 0.714 300 K HN 0.342 nan 8.250 nan 0.000 0.440 301 L N 0.950 122.130 121.223 -0.071 0.000 2.027 301 L HA -0.053 4.288 4.340 0.000 0.000 0.206 301 L C 2.244 179.105 176.870 -0.014 0.000 1.074 301 L CA 2.111 56.938 54.840 -0.023 0.000 0.745 301 L CB -0.784 41.293 42.059 0.029 0.000 0.898 301 L HN 0.233 nan 8.230 nan 0.000 0.433 302 A N -0.731 122.094 122.820 0.009 0.000 1.908 302 A HA -0.309 4.011 4.320 0.000 0.000 0.218 302 A C 2.076 179.637 177.584 -0.039 0.000 1.181 302 A CA 2.056 54.130 52.037 0.061 0.000 0.627 302 A CB -1.120 17.969 19.000 0.149 0.000 0.818 302 A HN 0.622 nan 8.150 nan 0.000 0.445 303 D N -0.768 119.536 120.400 -0.161 0.000 2.097 303 D HA -0.138 4.502 4.640 0.000 0.000 0.195 303 D C 1.991 178.166 176.300 -0.209 0.000 0.989 303 D CA 1.640 55.493 54.000 -0.246 0.000 0.827 303 D CB -0.078 40.418 40.800 -0.506 0.000 0.966 303 D HN 0.453 nan 8.370 nan 0.000 0.456 304 K N 0.034 120.316 120.400 -0.197 0.000 2.057 304 K HA -0.136 4.184 4.320 0.000 0.000 0.207 304 K C 2.208 178.759 176.600 -0.082 0.000 1.049 304 K CA 1.256 57.460 56.287 -0.138 0.000 0.931 304 K CB -0.082 32.387 32.500 -0.052 0.000 0.714 304 K HN 0.311 nan 8.250 nan 0.000 0.440 305 E N 0.832 121.045 120.200 0.022 0.000 2.106 305 E HA -0.155 4.195 4.350 0.000 0.000 0.192 305 E C 2.092 178.726 176.600 0.056 0.000 0.984 305 E CA 0.720 57.185 56.400 0.107 0.000 0.806 305 E CB -0.079 29.689 29.700 0.114 0.000 0.750 305 E HN 0.242 nan 8.360 nan 0.000 0.458 306 L N 0.610 121.829 121.223 -0.007 0.000 2.042 306 L HA -0.214 4.126 4.340 0.000 0.000 0.210 306 L C 2.479 179.324 176.870 -0.041 0.000 1.076 306 L CA 0.839 55.664 54.840 -0.026 0.000 0.749 306 L CB -0.430 41.548 42.059 -0.135 0.000 0.893 306 L HN 0.057 nan 8.230 nan 0.000 0.432 307 V N -0.858 118.981 119.914 -0.126 0.000 2.287 307 V HA -0.323 3.797 4.120 0.000 0.000 0.248 307 V C 2.484 178.509 176.094 -0.115 0.000 1.053 307 V CA 1.782 63.983 62.300 -0.166 0.000 1.027 307 V CB -0.839 30.805 31.823 -0.298 0.000 0.646 307 V HN 0.472 nan 8.190 nan 0.000 0.447 308 H N -1.122 117.969 119.070 0.036 0.000 2.457 308 H HA -0.067 4.489 4.556 0.000 0.000 0.294 308 H C 2.163 177.557 175.328 0.110 0.000 1.064 308 H CA 1.749 57.833 56.048 0.060 0.000 1.330 308 H CB -0.248 29.538 29.762 0.040 0.000 1.395 308 H HN 0.388 nan 8.280 nan 0.000 0.541 309 M N 0.438 120.159 119.600 0.202 0.000 2.132 309 M HA -0.120 4.360 4.480 0.000 0.000 0.263 309 M C 2.006 178.494 176.300 0.315 0.000 1.065 309 M CA 1.358 56.806 55.300 0.246 0.000 1.122 309 M CB -0.062 32.641 32.600 0.171 0.000 1.365 309 M HN 0.100 nan 8.290 nan 0.000 0.411 310 I N 0.067 120.740 120.570 0.172 0.000 2.226 310 I HA -0.297 3.873 4.170 0.000 0.000 0.245 310 I C 2.587 178.764 176.117 0.099 0.000 1.100 310 I CA 1.698 63.069 61.300 0.118 0.000 1.374 310 I CB -0.542 37.503 38.000 0.074 0.000 1.057 310 I HN 0.461 nan 8.210 nan 0.000 0.413 311 S N -0.035 115.739 115.700 0.124 0.000 2.428 311 S HA -0.218 4.252 4.470 0.000 0.000 0.230 311 S C 1.756 176.419 174.600 0.104 0.000 1.014 311 S CA 0.343 58.605 58.200 0.103 0.000 0.957 311 S CB -0.836 62.435 63.200 0.118 0.000 0.784 311 S HN 0.668 nan 8.310 nan 0.000 0.499 312 W N 2.810 124.092 121.300 -0.030 0.000 2.354 312 W HA 0.067 4.727 4.660 0.000 0.000 0.315 312 W C 2.435 178.860 176.519 -0.156 0.000 1.206 312 W CA 1.450 58.752 57.345 -0.071 0.000 1.290 312 W CB -0.838 28.587 29.460 -0.059 0.000 1.152 312 W HN 0.315 nan 8.180 nan 0.000 0.489 313 A N 0.868 123.359 122.820 -0.549 0.000 1.940 313 A HA -0.239 4.081 4.320 0.000 0.000 0.219 313 A C 1.935 179.012 177.584 -0.845 0.000 1.176 313 A CA 2.155 53.475 52.037 -1.194 0.000 0.631 313 A CB -0.804 17.490 19.000 -1.177 0.000 0.814 313 A HN 0.445 nan 8.150 nan 0.000 0.446 314 K N -0.416 119.802 120.400 -0.303 0.000 2.362 314 K HA -0.040 4.280 4.320 0.000 0.000 0.200 314 K C 1.473 178.037 176.600 -0.060 0.000 1.046 314 K CA 1.099 57.389 56.287 0.004 0.000 0.952 314 K CB -0.034 32.508 32.500 0.069 0.000 0.753 314 K HN 0.395 nan 8.250 nan 0.000 0.466 315 K N 0.542 120.837 120.400 -0.175 0.000 2.404 315 K HA 0.140 4.460 4.320 0.000 0.000 0.194 315 K C 0.078 176.562 176.600 -0.192 0.000 1.023 315 K CA 0.084 56.288 56.287 -0.138 0.000 1.094 315 K CB 0.323 32.760 32.500 -0.105 0.000 0.841 315 K HN 0.091 nan 8.250 nan 0.000 0.523 316 I N 3.298 123.690 120.570 -0.297 0.000 2.379 316 I HA 0.086 4.256 4.170 0.000 0.000 0.290 316 I C -2.285 173.772 176.117 -0.101 0.000 1.063 316 I CA -2.385 58.752 61.300 -0.272 0.000 1.351 316 I CB 0.583 38.319 38.000 -0.440 0.000 1.410 316 I HN -0.267 nan 8.210 nan 0.000 0.505 317 P HA -0.069 nan 4.420 nan 0.000 0.255 317 P C 0.881 178.184 177.300 0.005 0.000 1.161 317 P CA 1.014 64.094 63.100 -0.032 0.000 0.768 317 P CB 0.347 32.021 31.700 -0.043 0.000 0.746 318 G N 2.906 111.719 108.800 0.023 0.000 2.241 318 G HA2 -0.380 3.580 3.960 0.000 0.000 0.244 318 G HA3 -0.380 3.580 3.960 0.000 0.000 0.244 318 G C 0.856 175.779 174.900 0.038 0.000 0.998 318 G CA 0.153 45.272 45.100 0.032 0.000 0.621 318 G HN 0.484 nan 8.290 nan 0.000 0.519 319 F N 2.322 122.221 119.950 -0.085 0.000 2.126 319 F HA -0.050 4.477 4.527 0.000 0.000 0.299 319 F C 2.743 178.505 175.800 -0.063 0.000 1.096 319 F CA 3.017 60.962 58.000 -0.092 0.000 1.255 319 F CB -0.290 38.618 39.000 -0.153 0.000 0.997 319 F HN 0.499 nan 8.300 nan 0.000 0.479 320 V N -2.230 117.677 119.914 -0.012 0.000 3.078 320 V HA -0.129 3.991 4.120 0.000 0.000 0.265 320 V C 1.635 177.659 176.094 -0.116 0.000 1.122 320 V CA 1.786 64.039 62.300 -0.079 0.000 1.141 320 V CB -0.899 30.931 31.823 0.012 0.000 0.735 320 V HN 0.276 nan 8.190 nan 0.000 0.498 321 E N 0.332 120.471 120.200 -0.102 0.000 2.442 321 E HA 0.295 4.645 4.350 0.000 0.000 0.195 321 E C 0.732 177.266 176.600 -0.111 0.000 1.030 321 E CA -0.073 56.277 56.400 -0.083 0.000 0.869 321 E CB -0.030 29.641 29.700 -0.048 0.000 0.857 321 E HN 0.649 nan 8.360 nan 0.000 0.505 322 L N 1.164 122.272 121.223 -0.191 0.000 2.464 322 L HA 0.113 4.453 4.340 0.000 0.000 0.264 322 L C 0.763 177.536 176.870 -0.161 0.000 1.199 322 L CA -0.557 54.169 54.840 -0.190 0.000 0.818 322 L CB 0.572 42.443 42.059 -0.313 0.000 1.102 322 L HN 0.087 nan 8.230 nan 0.000 0.473 323 S N 0.991 116.640 115.700 -0.086 0.000 2.576 323 S HA -0.000 4.470 4.470 0.000 0.000 0.272 323 S C 0.840 175.409 174.600 -0.050 0.000 1.352 323 S CA -0.601 57.580 58.200 -0.033 0.000 1.021 323 S CB 0.789 64.014 63.200 0.041 0.000 0.887 323 S HN 0.538 nan 8.310 nan 0.000 0.542 324 L N 1.600 122.816 121.223 -0.012 0.000 2.131 324 L HA 0.063 4.403 4.340 0.000 0.000 0.210 324 L C 1.951 178.835 176.870 0.025 0.000 1.092 324 L CA 1.601 56.432 54.840 -0.015 0.000 0.759 324 L CB -1.233 40.835 42.059 0.015 0.000 0.903 324 L HN 0.869 nan 8.230 nan 0.000 0.435 325 F N 0.210 120.128 119.950 -0.052 0.000 2.171 325 F HA -0.230 4.297 4.527 0.000 0.000 0.300 325 F C 2.134 177.913 175.800 -0.034 0.000 1.090 325 F CA 1.916 59.896 58.000 -0.033 0.000 1.293 325 F CB -0.266 38.718 39.000 -0.027 0.000 1.013 325 F HN 0.200 nan 8.300 nan 0.000 0.486 326 D N -0.221 120.126 120.400 -0.087 0.000 2.137 326 D HA -0.140 4.500 4.640 0.000 0.000 0.202 326 D C 2.252 178.436 176.300 -0.193 0.000 0.970 326 D CA 1.139 55.034 54.000 -0.175 0.000 0.837 326 D CB -0.471 40.286 40.800 -0.072 0.000 0.981 326 D HN 0.445 nan 8.370 nan 0.000 0.475 327 Q N 0.359 120.008 119.800 -0.250 0.000 2.096 327 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 327 Q C 2.368 178.392 176.000 0.040 0.000 0.982 327 Q CA 0.999 56.647 55.803 -0.258 0.000 0.850 327 Q CB -0.027 28.468 28.738 -0.406 0.000 0.901 327 Q HN 0.142 nan 8.270 nan 0.000 0.422 328 V N 1.287 121.169 119.914 -0.053 0.000 2.307 328 V HA -0.275 3.845 4.120 0.000 0.000 0.245 328 V C 2.438 178.486 176.094 -0.075 0.000 1.045 328 V CA 2.186 64.464 62.300 -0.037 0.000 1.024 328 V CB -0.684 31.095 31.823 -0.074 0.000 0.651 328 V HN 0.412 nan 8.190 nan 0.000 0.449 329 R N 0.204 120.567 120.500 -0.229 0.000 2.115 329 R HA -0.102 4.238 4.340 0.000 0.000 0.230 329 R C 2.169 178.422 176.300 -0.078 0.000 1.111 329 R CA 1.628 57.583 56.100 -0.242 0.000 0.976 329 R CB -0.414 29.587 30.300 -0.498 0.000 0.870 329 R HN 0.441 nan 8.270 nan 0.000 0.445 330 L N 0.741 121.962 121.223 -0.004 0.000 2.027 330 L HA -0.118 4.222 4.340 0.000 0.000 0.206 330 L C 2.565 179.531 176.870 0.159 0.000 1.074 330 L CA 1.078 55.977 54.840 0.099 0.000 0.745 330 L CB -0.357 41.817 42.059 0.192 0.000 0.898 330 L HN 0.214 nan 8.230 nan 0.000 0.433 331 L N -0.554 120.789 121.223 0.200 0.000 2.093 331 L HA -0.182 4.158 4.340 0.000 0.000 0.208 331 L C 2.525 179.572 176.870 0.294 0.000 1.085 331 L CA 1.209 56.193 54.840 0.240 0.000 0.755 331 L CB -0.392 41.801 42.059 0.223 0.000 0.904 331 L HN 0.284 nan 8.230 nan 0.000 0.435 332 E N -0.922 119.401 120.200 0.205 0.000 2.150 332 E HA -0.200 4.150 4.350 0.000 0.000 0.193 332 E C 2.282 179.058 176.600 0.293 0.000 0.985 332 E CA 1.300 57.857 56.400 0.261 0.000 0.814 332 E CB -0.015 29.730 29.700 0.075 0.000 0.752 332 E HN 0.305 nan 8.360 nan 0.000 0.466 333 S N 0.331 116.103 115.700 0.121 0.000 2.395 333 S HA -0.095 4.375 4.470 0.000 0.000 0.225 333 S C 2.186 176.903 174.600 0.195 0.000 1.027 333 S CA 1.138 59.362 58.200 0.040 0.000 0.965 333 S CB -0.062 63.136 63.200 -0.003 0.000 0.812 333 S HN 0.561 nan 8.310 nan 0.000 0.482 334 C N 2.054 121.471 119.300 0.195 0.000 2.926 334 C HA 0.406 4.866 4.460 0.000 0.000 0.272 334 C C 2.547 177.606 174.990 0.115 0.000 1.249 334 C CA -0.238 58.861 59.018 0.135 0.000 1.691 334 C CB -1.772 26.058 27.740 0.150 0.000 1.983 334 C HN 0.849 nan 8.230 nan 0.000 0.615 335 W N 1.982 123.368 121.300 0.143 0.000 2.304 335 W HA -0.291 4.369 4.660 -0.000 0.000 0.315 335 W C 2.013 178.576 176.519 0.073 0.000 1.233 335 W CA 1.744 59.152 57.345 0.105 0.000 1.261 335 W CB -1.506 28.018 29.460 0.106 0.000 1.150 335 W HN 0.349 nan 8.180 nan 0.000 0.494 336 M N 2.072 121.187 119.600 -0.807 0.000 2.086 336 M HA -0.167 4.313 4.480 0.000 0.000 0.261 336 M C 2.127 178.278 176.300 -0.250 0.000 1.067 336 M CA 2.255 57.125 55.300 -0.717 0.000 1.116 336 M CB -0.884 31.067 32.600 -1.082 0.000 1.348 336 M HN 0.127 nan 8.290 nan 0.000 0.407 337 E N -1.100 118.989 120.200 -0.185 0.000 2.110 337 E HA -0.171 4.179 4.350 0.000 0.000 0.193 337 E C 1.941 178.535 176.600 -0.011 0.000 0.988 337 E CA 1.614 57.980 56.400 -0.057 0.000 0.804 337 E CB -0.317 29.376 29.700 -0.011 0.000 0.745 337 E HN 0.395 nan 8.360 nan 0.000 0.458 338 V N 1.521 121.434 119.914 -0.001 0.000 2.427 338 V HA -0.232 3.889 4.120 0.000 0.000 0.248 338 V C 2.286 178.361 176.094 -0.033 0.000 1.051 338 V CA 1.311 63.593 62.300 -0.031 0.000 1.048 338 V CB -0.417 31.378 31.823 -0.048 0.000 0.666 338 V HN 0.266 nan 8.190 nan 0.000 0.456 339 L N -1.019 120.218 121.223 0.024 0.000 2.017 339 L HA -0.224 4.116 4.340 0.000 0.000 0.208 339 L C 2.554 179.441 176.870 0.029 0.000 1.073 339 L CA 1.873 56.746 54.840 0.055 0.000 0.745 339 L CB -0.463 41.680 42.059 0.139 0.000 0.894 339 L HN 0.312 nan 8.230 nan 0.000 0.432 340 M N -1.428 118.181 119.600 0.015 0.000 2.229 340 M HA -0.230 4.250 4.480 0.000 0.000 0.264 340 M C 2.252 178.556 176.300 0.006 0.000 1.063 340 M CA 1.504 56.804 55.300 0.001 0.000 1.114 340 M CB -0.263 32.343 32.600 0.011 0.000 1.387 340 M HN 0.241 nan 8.290 nan 0.000 0.420 341 M N 0.550 120.170 119.600 0.033 0.000 2.229 341 M HA 0.022 4.503 4.480 0.000 0.000 0.264 341 M C 1.917 178.275 176.300 0.095 0.000 1.063 341 M CA 1.546 56.882 55.300 0.060 0.000 1.114 341 M CB -0.775 31.864 32.600 0.066 0.000 1.387 341 M HN 0.194 nan 8.290 nan 0.000 0.420 342 G N -0.044 108.809 108.800 0.088 0.000 2.394 342 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 342 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 342 G C 1.386 176.267 174.900 -0.032 0.000 1.165 342 G CA 0.914 46.074 45.100 0.100 0.000 0.784 342 G HN 0.489 nan 8.290 nan 0.000 0.535 343 L N 0.523 121.693 121.223 -0.090 0.000 2.042 343 L HA 0.019 4.359 4.340 0.000 0.000 0.210 343 L C 2.790 179.517 176.870 -0.238 0.000 1.076 343 L CA 1.810 56.512 54.840 -0.231 0.000 0.749 343 L CB -0.398 41.456 42.059 -0.342 0.000 0.893 343 L HN 0.250 nan 8.230 nan 0.000 0.432 344 M N -2.006 117.506 119.600 -0.147 0.000 2.132 344 M HA -0.243 4.237 4.480 0.000 0.000 0.263 344 M C 2.224 178.422 176.300 -0.172 0.000 1.065 344 M CA 2.183 57.413 55.300 -0.117 0.000 1.122 344 M CB -0.826 31.776 32.600 0.004 0.000 1.365 344 M HN 0.584 nan 8.290 nan 0.000 0.411 345 W N 1.990 123.052 121.300 -0.396 0.000 2.358 345 W HA -0.190 4.471 4.660 0.000 0.000 0.303 345 W C 1.943 178.230 176.519 -0.386 0.000 1.208 345 W CA 1.492 58.515 57.345 -0.536 0.000 1.274 345 W CB -0.284 28.472 29.460 -1.174 0.000 1.138 345 W HN 0.179 nan 8.180 nan 0.000 0.515 346 R N 0.067 120.278 120.500 -0.482 0.000 2.115 346 R HA -0.085 4.255 4.340 0.000 0.000 0.230 346 R C 2.234 178.272 176.300 -0.436 0.000 1.111 346 R CA 1.722 57.529 56.100 -0.488 0.000 0.976 346 R CB -0.552 29.564 30.300 -0.306 0.000 0.870 346 R HN 0.027 nan 8.270 nan 0.000 0.445 347 S N 0.772 116.256 115.700 -0.360 0.000 2.558 347 S HA 0.072 4.542 4.470 0.000 0.000 0.217 347 S C 1.739 176.232 174.600 -0.177 0.000 0.975 347 S CA 0.051 58.091 58.200 -0.266 0.000 0.912 347 S CB 0.040 63.076 63.200 -0.273 0.000 0.776 347 S HN 0.219 nan 8.310 nan 0.000 0.526 348 I N 2.171 122.572 120.570 -0.281 0.000 2.151 348 I HA -0.246 3.924 4.170 0.000 0.000 0.243 348 I C 0.921 176.914 176.117 -0.208 0.000 1.080 348 I CA 1.412 62.562 61.300 -0.250 0.000 1.339 348 I CB -0.042 37.718 38.000 -0.399 0.000 1.039 348 I HN 0.173 nan 8.210 nan 0.000 0.409 349 D N -0.390 119.872 120.400 -0.230 0.000 2.323 349 D HA 0.026 4.666 4.640 0.000 0.000 0.239 349 D C -0.324 175.677 176.300 -0.499 0.000 1.129 349 D CA 0.555 54.362 54.000 -0.322 0.000 0.865 349 D CB -0.186 40.368 40.800 -0.410 0.000 0.913 349 D HN 0.461 nan 8.370 nan 0.000 0.517 350 H N -0.244 118.716 119.070 -0.183 0.000 2.538 350 H HA 0.210 4.766 4.556 0.000 0.000 0.239 350 H C -2.345 172.910 175.328 -0.122 0.000 1.401 350 H CA -1.579 54.383 56.048 -0.143 0.000 1.499 350 H CB 0.716 30.387 29.762 -0.151 0.000 1.624 350 H HN -0.073 nan 8.280 nan 0.000 0.524 351 P HA 0.000 nan 4.420 nan 0.000 0.264 351 P C 1.200 178.487 177.300 -0.021 0.000 1.179 351 P CA 1.524 64.603 63.100 -0.035 0.000 0.763 351 P CB 0.991 32.665 31.700 -0.045 0.000 0.806 352 G N 2.103 110.886 108.800 -0.027 0.000 2.234 352 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 352 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 352 G C 0.045 174.926 174.900 -0.032 0.000 0.987 352 G CA 0.401 45.489 45.100 -0.020 0.000 0.625 352 G HN 0.604 nan 8.290 nan 0.000 0.532 353 K N -0.360 120.009 120.400 -0.052 0.000 2.208 353 K HA 0.783 5.103 4.320 0.000 0.000 0.247 353 K C -0.222 176.264 176.600 -0.190 0.000 0.953 353 K CA -0.812 55.420 56.287 -0.092 0.000 0.837 353 K CB 1.873 34.333 32.500 -0.067 0.000 1.131 353 K HN 0.089 nan 8.250 nan 0.000 0.431 354 L N 3.645 124.707 121.223 -0.268 0.000 2.295 354 L HA 0.362 4.702 4.340 0.000 0.000 0.281 354 L C -0.462 176.134 176.870 -0.457 0.000 1.018 354 L CA -0.720 53.822 54.840 -0.496 0.000 0.841 354 L CB 0.922 42.531 42.059 -0.750 0.000 1.218 354 L HN 0.495 nan 8.230 nan 0.000 0.424 355 I N 3.525 123.827 120.570 -0.447 0.000 2.212 355 I HA -0.003 4.167 4.170 0.000 0.000 0.285 355 I C 1.051 176.989 176.117 -0.298 0.000 1.116 355 I CA 0.226 61.323 61.300 -0.338 0.000 1.644 355 I CB -0.796 36.967 38.000 -0.396 0.000 1.485 355 I HN 0.577 nan 8.210 nan 0.000 0.728 356 F N 2.496 122.335 119.950 -0.184 0.000 2.161 356 F HA -0.044 4.483 4.527 0.000 0.000 0.300 356 F C 1.407 177.149 175.800 -0.096 0.000 1.089 356 F CA 1.032 58.952 58.000 -0.134 0.000 1.282 356 F CB 0.050 38.972 39.000 -0.130 0.000 1.010 356 F HN 0.491 nan 8.300 nan 0.000 0.485 357 A N -2.120 120.748 122.820 0.081 0.000 2.597 357 A HA 0.454 4.774 4.320 0.000 0.000 0.292 357 A C -2.159 175.416 177.584 -0.015 0.000 1.057 357 A CA -1.046 51.005 52.037 0.023 0.000 0.674 357 A CB 0.123 19.163 19.000 0.068 0.000 1.278 357 A HN -0.173 nan 8.150 nan 0.000 0.416 358 P HA -0.156 nan 4.420 nan 0.000 0.217 358 P C 0.338 177.634 177.300 -0.005 0.000 1.151 358 P CA 2.083 65.150 63.100 -0.056 0.000 0.849 358 P CB 0.067 31.735 31.700 -0.054 0.000 0.787 359 D N -1.955 118.464 120.400 0.033 0.000 2.427 359 D HA 0.134 4.774 4.640 0.000 0.000 0.224 359 D C 0.097 176.483 176.300 0.144 0.000 1.157 359 D CA -0.167 53.874 54.000 0.069 0.000 0.828 359 D CB -0.326 40.507 40.800 0.056 0.000 0.974 359 D HN 0.080 nan 8.370 nan 0.000 0.498 360 L N 0.803 122.108 121.223 0.136 0.000 2.448 360 L HA 0.317 4.657 4.340 0.000 0.000 0.257 360 L C -1.681 175.267 176.870 0.129 0.000 1.504 360 L CA -0.841 54.102 54.840 0.171 0.000 0.852 360 L CB 1.237 43.362 42.059 0.111 0.000 1.051 360 L HN -0.191 nan 8.230 nan 0.000 0.518 361 V N 3.939 123.928 119.914 0.126 0.000 2.398 361 V HA 0.571 4.691 4.120 0.000 0.000 0.286 361 V C 0.108 176.243 176.094 0.069 0.000 1.026 361 V CA -0.424 61.913 62.300 0.061 0.000 0.868 361 V CB 1.636 33.465 31.823 0.010 0.000 0.982 361 V HN 0.431 nan 8.190 nan 0.000 0.443 362 L N 3.746 124.989 121.223 0.035 0.000 2.354 362 L HA 0.703 5.043 4.340 0.000 0.000 0.264 362 L C -0.554 176.330 176.870 0.024 0.000 1.008 362 L CA -0.771 54.084 54.840 0.025 0.000 0.819 362 L CB 2.333 44.397 42.059 0.007 0.000 1.339 362 L HN 0.509 nan 8.230 nan 0.000 0.420 363 D N 0.027 120.483 120.400 0.094 0.000 2.442 363 D HA 0.283 4.923 4.640 0.000 0.000 0.254 363 D C 0.527 176.942 176.300 0.192 0.000 1.069 363 D CA -0.654 53.403 54.000 0.095 0.000 1.017 363 D CB 2.054 42.907 40.800 0.088 0.000 1.172 363 D HN 0.438 nan 8.370 nan 0.000 0.561 364 R N 0.158 120.753 120.500 0.158 0.000 2.092 364 R HA -0.094 4.246 4.340 0.000 0.000 0.231 364 R C 0.888 177.279 176.300 0.153 0.000 1.119 364 R CA 1.161 57.384 56.100 0.204 0.000 0.970 364 R CB 0.102 30.474 30.300 0.120 0.000 0.864 364 R HN 0.416 nan 8.270 nan 0.000 0.440 365 D N 0.251 120.714 120.400 0.106 0.000 2.269 365 D HA -0.119 4.521 4.640 0.000 0.000 0.208 365 D C 1.260 177.605 176.300 0.076 0.000 0.963 365 D CA 0.936 54.980 54.000 0.072 0.000 0.864 365 D CB 0.084 40.920 40.800 0.059 0.000 0.936 365 D HN 0.437 nan 8.370 nan 0.000 0.505 366 E N 0.303 120.574 120.200 0.120 0.000 2.285 366 E HA -0.008 4.342 4.350 0.000 0.000 0.194 366 E C 2.032 178.667 176.600 0.057 0.000 0.997 366 E CA 0.403 56.873 56.400 0.117 0.000 0.845 366 E CB 0.031 29.825 29.700 0.155 0.000 0.782 366 E HN 0.188 nan 8.360 nan 0.000 0.491 367 G N 1.318 110.139 108.800 0.035 0.000 2.744 367 G HA2 -0.156 3.804 3.960 0.000 0.000 0.211 367 G HA3 -0.156 3.804 3.960 0.000 0.000 0.211 367 G C 1.365 176.107 174.900 -0.264 0.000 1.143 367 G CA -0.011 44.867 45.100 -0.369 0.000 0.788 367 G HN 0.065 nan 8.290 nan 0.000 0.534 368 K N 0.248 120.589 120.400 -0.099 0.000 2.155 368 K HA -0.057 4.263 4.320 0.000 0.000 0.203 368 K C 2.698 179.265 176.600 -0.054 0.000 1.052 368 K CA 1.216 57.463 56.287 -0.066 0.000 0.948 368 K CB -0.355 32.134 32.500 -0.018 0.000 0.728 368 K HN 0.530 nan 8.250 nan 0.000 0.448 369 C N -0.094 119.182 119.300 -0.039 0.000 2.410 369 C HA 0.022 4.482 4.460 0.000 0.000 0.281 369 C C 1.153 176.125 174.990 -0.030 0.000 1.318 369 C CA -0.511 58.496 59.018 -0.017 0.000 1.776 369 C CB -0.794 26.954 27.740 0.013 0.000 1.942 369 C HN -0.079 nan 8.230 nan 0.000 0.508 370 V N 2.318 122.188 119.914 -0.073 0.000 2.347 370 V HA 0.294 4.414 4.120 0.000 0.000 0.280 370 V C 0.127 176.194 176.094 -0.044 0.000 1.021 370 V CA -0.234 62.034 62.300 -0.053 0.000 0.847 370 V CB 1.072 32.847 31.823 -0.080 0.000 0.990 370 V HN 0.493 nan 8.190 nan 0.000 0.444 371 E N 3.607 123.812 120.200 0.009 0.000 2.415 371 E HA 0.304 4.654 4.350 0.000 0.000 0.263 371 E C 1.303 177.963 176.600 0.101 0.000 0.995 371 E CA 1.027 57.440 56.400 0.023 0.000 0.915 371 E CB 0.432 30.139 29.700 0.011 0.000 0.951 371 E HN 1.017 nan 8.360 nan 0.000 0.449 372 G N 4.396 113.228 108.800 0.053 0.000 2.225 372 G HA2 -0.293 3.668 3.960 0.000 0.000 0.254 372 G HA3 -0.293 3.668 3.960 0.000 0.000 0.254 372 G C 0.808 175.700 174.900 -0.014 0.000 0.988 372 G CA 0.316 45.480 45.100 0.107 0.000 0.625 372 G HN 0.631 nan 8.290 nan 0.000 0.527 373 I N 0.050 120.498 120.570 -0.204 0.000 2.852 373 I HA 0.113 4.283 4.170 0.000 0.000 0.264 373 I C 2.496 178.330 176.117 -0.473 0.000 1.179 373 I CA 0.872 61.870 61.300 -0.503 0.000 1.480 373 I CB 0.001 37.568 38.000 -0.722 0.000 1.111 373 I HN 0.278 nan 8.210 nan 0.000 0.441 374 L N 1.209 122.240 121.223 -0.319 0.000 2.079 374 L HA -0.246 4.094 4.340 0.000 0.000 0.210 374 L C 2.322 179.166 176.870 -0.044 0.000 1.081 374 L CA 1.917 56.645 54.840 -0.188 0.000 0.752 374 L CB -0.594 41.407 42.059 -0.097 0.000 0.896 374 L HN 0.240 nan 8.230 nan 0.000 0.433 375 E N -0.253 119.924 120.200 -0.037 0.000 2.038 375 E HA -0.257 4.093 4.350 0.000 0.000 0.195 375 E C 2.230 178.867 176.600 0.062 0.000 1.000 375 E CA 2.041 58.454 56.400 0.021 0.000 0.803 375 E CB -0.252 29.462 29.700 0.023 0.000 0.750 375 E HN 0.633 nan 8.360 nan 0.000 0.448 376 I N 0.285 120.881 120.570 0.043 0.000 2.226 376 I HA -0.234 3.936 4.170 0.000 0.000 0.245 376 I C 2.149 178.432 176.117 0.277 0.000 1.100 376 I CA 0.649 62.022 61.300 0.120 0.000 1.374 376 I CB -0.305 37.731 38.000 0.060 0.000 1.057 376 I HN 0.138 nan 8.210 nan 0.000 0.413 377 F N 1.409 121.364 119.950 0.009 0.000 2.134 377 F HA -0.218 4.309 4.527 0.000 0.000 0.299 377 F C 2.341 178.151 175.800 0.016 0.000 1.097 377 F CA 1.163 59.180 58.000 0.029 0.000 1.264 377 F CB -1.017 38.000 39.000 0.029 0.000 1.001 377 F HN 0.139 nan 8.300 nan 0.000 0.479 378 D N -0.376 120.152 120.400 0.214 0.000 2.144 378 D HA -0.186 4.454 4.640 0.000 0.000 0.199 378 D C 2.471 178.823 176.300 0.087 0.000 0.984 378 D CA 1.121 55.191 54.000 0.116 0.000 0.834 378 D CB -0.361 40.489 40.800 0.083 0.000 0.955 378 D HN 0.245 nan 8.370 nan 0.000 0.465 379 M N -0.053 119.610 119.600 0.103 0.000 2.086 379 M HA -0.120 4.360 4.480 0.000 0.000 0.261 379 M C 2.316 178.665 176.300 0.081 0.000 1.067 379 M CA 1.101 56.458 55.300 0.094 0.000 1.116 379 M CB -0.216 32.464 32.600 0.134 0.000 1.348 379 M HN -0.004 nan 8.290 nan 0.000 0.407 380 L N -0.158 121.111 121.223 0.076 0.000 2.046 380 L HA -0.228 4.112 4.340 0.000 0.000 0.208 380 L C 2.357 179.220 176.870 -0.012 0.000 1.077 380 L CA 1.183 56.036 54.840 0.022 0.000 0.747 380 L CB -0.700 41.335 42.059 -0.040 0.000 0.896 380 L HN 0.333 nan 8.230 nan 0.000 0.432 381 L N -0.509 120.705 121.223 -0.015 0.000 2.093 381 L HA -0.174 4.166 4.340 0.000 0.000 0.208 381 L C 2.849 179.714 176.870 -0.008 0.000 1.085 381 L CA 1.053 55.876 54.840 -0.029 0.000 0.755 381 L CB -0.611 41.441 42.059 -0.012 0.000 0.904 381 L HN 0.241 nan 8.230 nan 0.000 0.435 382 A N -0.541 122.284 122.820 0.009 0.000 1.873 382 A HA -0.177 4.143 4.320 0.000 0.000 0.215 382 A C 2.348 179.920 177.584 -0.021 0.000 1.186 382 A CA 2.206 54.243 52.037 0.000 0.000 0.616 382 A CB -0.886 18.124 19.000 0.016 0.000 0.823 382 A HN 0.353 nan 8.150 nan 0.000 0.442 383 T N -0.221 114.332 114.554 -0.000 0.000 2.788 383 T HA -0.106 4.244 4.350 0.000 0.000 0.268 383 T C 1.965 176.672 174.700 0.012 0.000 1.044 383 T CA 1.891 63.964 62.100 -0.044 0.000 1.139 383 T CB -0.480 68.418 68.868 0.049 0.000 0.867 383 T HN 0.533 nan 8.240 nan 0.000 0.454 384 T N 1.372 115.972 114.554 0.077 0.000 2.777 384 T HA -0.091 4.259 4.350 0.000 0.000 0.266 384 T C 2.307 177.046 174.700 0.066 0.000 1.040 384 T CA 1.408 63.578 62.100 0.117 0.000 1.141 384 T CB -0.416 68.454 68.868 0.003 0.000 0.868 384 T HN 0.404 nan 8.240 nan 0.000 0.444 385 S N 0.724 116.425 115.700 0.002 0.000 2.382 385 S HA -0.142 4.328 4.470 0.000 0.000 0.228 385 S C 2.173 176.754 174.600 -0.032 0.000 1.027 385 S CA 1.251 59.441 58.200 -0.017 0.000 0.991 385 S CB -0.169 63.014 63.200 -0.028 0.000 0.823 385 S HN 0.275 nan 8.310 nan 0.000 0.469 386 R N 0.378 120.827 120.500 -0.085 0.000 2.066 386 R HA 0.076 4.416 4.340 0.000 0.000 0.232 386 R C 1.760 177.982 176.300 -0.131 0.000 1.131 386 R CA 1.899 57.898 56.100 -0.169 0.000 0.955 386 R CB -1.309 28.789 30.300 -0.337 0.000 0.851 386 R HN 0.470 nan 8.270 nan 0.000 0.432 387 F N 0.762 120.692 119.950 -0.034 0.000 2.216 387 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 387 F C 2.488 178.288 175.800 -0.001 0.000 1.085 387 F CA 1.715 59.715 58.000 -0.001 0.000 1.326 387 F CB -0.487 38.530 39.000 0.028 0.000 1.027 387 F HN 0.109 nan 8.300 nan 0.000 0.497 388 R N 1.137 121.728 120.500 0.152 0.000 2.073 388 R HA -0.186 4.154 4.340 0.000 0.000 0.234 388 R C 2.166 178.486 176.300 0.033 0.000 1.134 388 R CA 1.970 58.105 56.100 0.057 0.000 0.952 388 R CB -0.416 29.886 30.300 0.004 0.000 0.850 388 R HN 0.492 nan 8.270 nan 0.000 0.433 389 E N 0.319 120.527 120.200 0.013 0.000 2.204 389 E HA -0.175 4.175 4.350 0.000 0.000 0.194 389 E C 1.903 178.510 176.600 0.012 0.000 0.989 389 E CA 0.856 57.254 56.400 -0.002 0.000 0.824 389 E CB -0.255 29.432 29.700 -0.023 0.000 0.756 389 E HN 0.407 nan 8.360 nan 0.000 0.477 390 L N 0.579 121.822 121.223 0.034 0.000 2.478 390 L HA 0.064 4.404 4.340 0.000 0.000 0.223 390 L C 0.324 177.242 176.870 0.081 0.000 1.140 390 L CA 0.288 55.158 54.840 0.051 0.000 0.842 390 L CB -0.289 41.813 42.059 0.072 0.000 0.953 390 L HN 0.056 nan 8.230 nan 0.000 0.452 391 K N 0.775 121.228 120.400 0.088 0.000 3.239 391 K HA -0.194 4.126 4.320 0.000 0.000 0.270 391 K C -0.113 176.576 176.600 0.149 0.000 1.049 391 K CA 0.045 56.387 56.287 0.091 0.000 0.769 391 K CB -1.625 30.909 32.500 0.056 0.000 1.305 391 K HN 0.078 nan 8.250 nan 0.000 0.469 392 L N 1.620 122.974 121.223 0.219 0.000 2.615 392 L HA -0.102 4.238 4.340 0.000 0.000 0.284 392 L C 0.517 177.588 176.870 0.336 0.000 1.237 392 L CA 1.215 56.217 54.840 0.271 0.000 0.905 392 L CB 0.441 42.679 42.059 0.298 0.000 1.149 392 L HN 0.120 nan 8.230 nan 0.000 0.499 393 Q N 3.808 123.740 119.800 0.220 0.000 2.214 393 Q HA 0.094 4.434 4.340 0.000 0.000 0.251 393 Q C 0.853 176.866 176.000 0.022 0.000 0.936 393 Q CA -0.287 55.636 55.803 0.201 0.000 0.894 393 Q CB 1.077 29.876 28.738 0.101 0.000 1.252 393 Q HN 0.814 nan 8.270 nan 0.000 0.448 394 H N 1.980 120.943 119.070 -0.177 0.000 2.319 394 H HA -0.129 4.427 4.556 0.000 0.000 0.297 394 H C 0.944 176.082 175.328 -0.317 0.000 1.097 394 H CA 1.853 57.539 56.048 -0.603 0.000 1.285 394 H CB 0.650 30.285 29.762 -0.211 0.000 1.368 394 H HN 0.441 nan 8.280 nan 0.000 0.495 395 K N 0.215 120.507 120.400 -0.181 0.000 2.211 395 K HA -0.117 4.203 4.320 0.000 0.000 0.203 395 K C 2.125 178.636 176.600 -0.148 0.000 1.050 395 K CA 1.357 57.532 56.287 -0.185 0.000 0.945 395 K CB 0.064 32.546 32.500 -0.030 0.000 0.732 395 K HN 0.540 nan 8.250 nan 0.000 0.451 396 E N 0.116 120.257 120.200 -0.097 0.000 2.072 396 E HA -0.213 4.137 4.350 0.000 0.000 0.191 396 E C 1.874 178.414 176.600 -0.100 0.000 0.985 396 E CA 1.053 57.421 56.400 -0.054 0.000 0.801 396 E CB -0.240 29.465 29.700 0.008 0.000 0.750 396 E HN 0.324 nan 8.360 nan 0.000 0.452 397 Y N 2.075 122.184 120.300 -0.319 0.000 2.151 397 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 397 Y C 1.855 177.562 175.900 -0.321 0.000 1.166 397 Y CA 1.443 59.303 58.100 -0.399 0.000 1.163 397 Y CB -0.436 37.569 38.460 -0.758 0.000 0.974 397 Y HN -0.063 nan 8.280 nan 0.000 0.511 398 L N -0.986 119.840 121.223 -0.663 0.000 2.046 398 L HA -0.289 4.051 4.340 0.000 0.000 0.208 398 L C 2.658 179.337 176.870 -0.318 0.000 1.077 398 L CA 1.516 55.985 54.840 -0.618 0.000 0.747 398 L CB -1.013 40.774 42.059 -0.452 0.000 0.896 398 L HN 0.355 nan 8.230 nan 0.000 0.432 399 C N -1.174 118.007 119.300 -0.198 0.000 2.453 399 C HA -0.088 4.372 4.460 0.000 0.000 0.277 399 C C 2.833 177.781 174.990 -0.069 0.000 1.262 399 C CA 0.162 59.124 59.018 -0.092 0.000 1.718 399 C CB -0.479 27.240 27.740 -0.036 0.000 2.031 399 C HN 0.326 nan 8.230 nan 0.000 0.480 400 V N 1.464 121.330 119.914 -0.079 0.000 2.332 400 V HA -0.271 3.849 4.120 0.000 0.000 0.248 400 V C 2.621 178.694 176.094 -0.035 0.000 1.055 400 V CA 2.121 64.405 62.300 -0.027 0.000 1.038 400 V CB -0.701 31.120 31.823 -0.004 0.000 0.651 400 V HN 0.570 nan 8.190 nan 0.000 0.450 401 K N 0.021 120.338 120.400 -0.138 0.000 2.057 401 K HA -0.165 4.155 4.320 0.000 0.000 0.207 401 K C 2.210 178.885 176.600 0.125 0.000 1.049 401 K CA 1.540 57.766 56.287 -0.102 0.000 0.931 401 K CB -0.274 32.001 32.500 -0.376 0.000 0.714 401 K HN 0.439 nan 8.250 nan 0.000 0.440 402 A N 1.221 124.122 122.820 0.135 0.000 1.902 402 A HA -0.155 4.166 4.320 0.000 0.000 0.217 402 A C 2.129 179.762 177.584 0.080 0.000 1.181 402 A CA 1.559 53.687 52.037 0.152 0.000 0.623 402 A CB -0.418 18.590 19.000 0.013 0.000 0.818 402 A HN 0.324 nan 8.150 nan 0.000 0.443 403 M N -0.734 118.895 119.600 0.049 0.000 2.159 403 M HA -0.086 4.394 4.480 0.000 0.000 0.263 403 M C 2.039 178.382 176.300 0.072 0.000 1.063 403 M CA 1.380 56.708 55.300 0.047 0.000 1.110 403 M CB -0.494 32.128 32.600 0.037 0.000 1.374 403 M HN 0.393 nan 8.290 nan 0.000 0.411 404 I N 0.113 120.736 120.570 0.088 0.000 2.226 404 I HA -0.298 3.872 4.170 0.000 0.000 0.245 404 I C 2.418 178.606 176.117 0.119 0.000 1.100 404 I CA 0.963 62.321 61.300 0.097 0.000 1.374 404 I CB -0.345 37.709 38.000 0.090 0.000 1.057 404 I HN 0.287 nan 8.210 nan 0.000 0.413 405 L N 0.837 122.157 121.223 0.162 0.000 2.027 405 L HA -0.149 4.191 4.340 0.000 0.000 0.206 405 L C 2.167 179.107 176.870 0.117 0.000 1.074 405 L CA 1.893 56.831 54.840 0.164 0.000 0.745 405 L CB -0.462 41.700 42.059 0.172 0.000 0.898 405 L HN 0.117 nan 8.230 nan 0.000 0.433 406 L N -0.231 121.044 121.223 0.087 0.000 2.465 406 L HA -0.065 4.275 4.340 0.000 0.000 0.224 406 L C 1.777 178.689 176.870 0.071 0.000 1.145 406 L CA 0.961 55.849 54.840 0.081 0.000 0.834 406 L CB -0.559 41.531 42.059 0.052 0.000 0.944 406 L HN 0.510 nan 8.230 nan 0.000 0.451 407 N N -0.548 118.194 118.700 0.070 0.000 2.200 407 N HA -0.021 4.719 4.740 0.000 0.000 0.224 407 N C 1.538 177.086 175.510 0.063 0.000 1.179 407 N CA 0.536 53.623 53.050 0.061 0.000 0.877 407 N CB 0.510 39.030 38.487 0.056 0.000 1.072 407 N HN 0.232 nan 8.380 nan 0.000 0.519 408 S N -0.481 115.262 115.700 0.072 0.000 2.329 408 S HA -0.013 4.457 4.470 0.000 0.000 0.215 408 S C 1.257 175.889 174.600 0.054 0.000 1.031 408 S CA 0.439 58.681 58.200 0.070 0.000 0.985 408 S CB -0.418 62.834 63.200 0.087 0.000 0.917 408 S HN 0.161 nan 8.310 nan 0.000 0.441 409 S N 0.368 116.094 115.700 0.044 0.000 2.641 409 S HA 0.539 5.009 4.470 0.000 0.000 0.261 409 S C 0.354 174.971 174.600 0.028 0.000 1.257 409 S CA -0.349 57.863 58.200 0.021 0.000 0.983 409 S CB -0.449 62.746 63.200 -0.008 0.000 0.990 409 S HN 0.564 nan 8.310 nan 0.000 0.572 419 D N 1.064 121.449 120.400 -0.025 0.000 2.117 419 D HA -0.049 4.591 4.640 0.000 0.000 0.197 419 D C 1.440 177.735 176.300 -0.008 0.000 0.987 419 D CA 1.654 55.638 54.000 -0.026 0.000 0.829 419 D CB 0.258 41.031 40.800 -0.045 0.000 0.961 419 D HN 0.333 nan 8.370 nan 0.000 0.460 420 A N -0.236 122.578 122.820 -0.010 0.000 2.147 420 A HA -0.007 4.313 4.320 0.000 0.000 0.211 420 A C 1.846 179.428 177.584 -0.002 0.000 1.160 420 A CA 0.755 52.791 52.037 -0.002 0.000 0.781 420 A CB -0.052 18.944 19.000 -0.006 0.000 0.842 420 A HN 0.078 nan 8.150 nan 0.000 0.475 421 D N -0.625 119.769 120.400 -0.009 0.000 2.084 421 D HA -0.134 4.506 4.640 0.000 0.000 0.194 421 D C 2.218 178.511 176.300 -0.011 0.000 0.990 421 D CA 1.690 55.681 54.000 -0.015 0.000 0.826 421 D CB 0.030 40.818 40.800 -0.021 0.000 0.971 421 D HN 0.315 nan 8.370 nan 0.000 0.453 422 S N -0.930 114.766 115.700 -0.007 0.000 2.383 422 S HA -0.213 4.258 4.470 0.000 0.000 0.229 422 S C 2.039 176.644 174.600 0.007 0.000 1.030 422 S CA 1.716 59.912 58.200 -0.007 0.000 1.002 422 S CB -0.569 62.633 63.200 0.003 0.000 0.829 422 S HN 0.236 nan 8.310 nan 0.000 0.467 423 S N 0.638 116.349 115.700 0.018 0.000 2.359 423 S HA -0.145 4.325 4.470 0.000 0.000 0.223 423 S C 2.003 176.620 174.600 0.028 0.000 1.039 423 S CA 1.682 59.899 58.200 0.028 0.000 1.042 423 S CB -0.351 62.866 63.200 0.028 0.000 0.915 423 S HN 0.595 nan 8.310 nan 0.000 0.439 424 R N 1.120 121.633 120.500 0.021 0.000 2.096 424 R HA 0.061 4.401 4.340 0.000 0.000 0.235 424 R C 2.466 178.795 176.300 0.048 0.000 1.127 424 R CA 1.242 57.358 56.100 0.028 0.000 0.968 424 R CB -0.171 30.133 30.300 0.006 0.000 0.861 424 R HN 0.303 nan 8.270 nan 0.000 0.440 425 K N 0.484 120.899 120.400 0.026 0.000 2.044 425 K HA -0.178 4.142 4.320 0.000 0.000 0.210 425 K C 1.988 178.637 176.600 0.081 0.000 1.049 425 K CA 1.138 57.450 56.287 0.041 0.000 0.927 425 K CB -0.650 31.851 32.500 0.001 0.000 0.713 425 K HN 0.151 nan 8.250 nan 0.000 0.443 426 L N 1.147 122.400 121.223 0.050 0.000 2.017 426 L HA -0.081 4.259 4.340 0.000 0.000 0.208 426 L C 2.299 179.204 176.870 0.059 0.000 1.073 426 L CA 2.018 56.888 54.840 0.050 0.000 0.745 426 L CB -0.905 41.176 42.059 0.037 0.000 0.894 426 L HN 0.175 nan 8.230 nan 0.000 0.432 427 A N -1.273 121.585 122.820 0.063 0.000 1.908 427 A HA -0.329 3.992 4.320 0.000 0.000 0.218 427 A C 2.307 179.930 177.584 0.066 0.000 1.181 427 A CA 1.935 54.006 52.037 0.057 0.000 0.627 427 A CB -1.159 17.875 19.000 0.057 0.000 0.818 427 A HN 0.752 nan 8.150 nan 0.000 0.445 428 H N -0.503 118.568 119.070 0.002 0.000 2.352 428 H HA -0.040 4.516 4.556 0.000 0.000 0.299 428 H C 1.811 177.136 175.328 -0.004 0.000 1.097 428 H CA 1.915 57.962 56.048 -0.003 0.000 1.311 428 H CB -0.240 29.517 29.762 -0.008 0.000 1.377 428 H HN 0.350 nan 8.280 nan 0.000 0.504 429 L N -0.607 120.608 121.223 -0.013 0.000 2.027 429 L HA -0.125 4.215 4.340 0.000 0.000 0.206 429 L C 2.309 179.133 176.870 -0.077 0.000 1.074 429 L CA 1.210 56.011 54.840 -0.065 0.000 0.745 429 L CB -0.291 41.784 42.059 0.026 0.000 0.898 429 L HN 0.381 nan 8.230 nan 0.000 0.433 430 L N 0.191 121.397 121.223 -0.029 0.000 2.046 430 L HA -0.279 4.062 4.340 0.000 0.000 0.208 430 L C 2.227 179.072 176.870 -0.041 0.000 1.077 430 L CA 1.907 56.736 54.840 -0.018 0.000 0.747 430 L CB -1.015 41.051 42.059 0.011 0.000 0.896 430 L HN 0.336 nan 8.230 nan 0.000 0.432 431 N N -0.398 118.265 118.700 -0.062 0.000 2.166 431 N HA -0.188 4.553 4.740 0.000 0.000 0.186 431 N C 1.734 177.181 175.510 -0.105 0.000 1.019 431 N CA 1.277 54.286 53.050 -0.068 0.000 0.856 431 N CB 0.088 38.537 38.487 -0.065 0.000 0.993 431 N HN 0.521 nan 8.380 nan 0.000 0.426 432 A N 0.590 123.302 122.820 -0.180 0.000 1.930 432 A HA -0.039 4.281 4.320 0.000 0.000 0.217 432 A C 2.392 179.912 177.584 -0.106 0.000 1.175 432 A CA 1.113 53.041 52.037 -0.183 0.000 0.627 432 A CB -0.551 18.291 19.000 -0.264 0.000 0.815 432 A HN 0.193 nan 8.150 nan 0.000 0.443 433 V N -0.455 119.410 119.914 -0.082 0.000 2.719 433 V HA -0.148 3.972 4.120 0.000 0.000 0.252 433 V C 2.618 178.701 176.094 -0.019 0.000 1.065 433 V CA 2.178 64.448 62.300 -0.051 0.000 1.086 433 V CB -1.018 30.779 31.823 -0.044 0.000 0.700 433 V HN 0.579 nan 8.190 nan 0.000 0.467 434 T N -0.341 114.203 114.554 -0.017 0.000 2.737 434 T HA -0.214 4.136 4.350 0.000 0.000 0.265 434 T C 1.857 176.569 174.700 0.020 0.000 1.038 434 T CA 1.679 63.783 62.100 0.006 0.000 1.144 434 T CB -0.381 68.490 68.868 0.005 0.000 0.866 434 T HN 0.588 nan 8.240 nan 0.000 0.434 435 D N 1.313 121.716 120.400 0.004 0.000 2.149 435 D HA -0.121 4.519 4.640 0.000 0.000 0.198 435 D C 2.244 178.587 176.300 0.073 0.000 0.990 435 D CA 1.328 55.342 54.000 0.024 0.000 0.839 435 D CB -0.067 40.723 40.800 -0.018 0.000 0.948 435 D HN 0.389 nan 8.370 nan 0.000 0.460 436 A N 0.692 123.538 122.820 0.044 0.000 1.930 436 A HA -0.105 4.215 4.320 0.000 0.000 0.217 436 A C 2.237 179.939 177.584 0.196 0.000 1.175 436 A CA 0.995 53.093 52.037 0.101 0.000 0.627 436 A CB -0.675 18.330 19.000 0.009 0.000 0.815 436 A HN 0.360 nan 8.150 nan 0.000 0.443 437 L N -0.036 121.250 121.223 0.104 0.000 2.056 437 L HA -0.086 4.254 4.340 0.000 0.000 0.207 437 L C 2.344 179.267 176.870 0.089 0.000 1.078 437 L CA 1.817 56.708 54.840 0.085 0.000 0.749 437 L CB -0.540 41.547 42.059 0.047 0.000 0.901 437 L HN 0.140 nan 8.230 nan 0.000 0.433 438 V N -1.080 118.890 119.914 0.094 0.000 2.343 438 V HA -0.310 3.810 4.120 0.000 0.000 0.247 438 V C 2.172 178.322 176.094 0.095 0.000 1.051 438 V CA 2.110 64.456 62.300 0.077 0.000 1.036 438 V CB -1.049 30.819 31.823 0.074 0.000 0.654 438 V HN 0.792 nan 8.190 nan 0.000 0.451 439 W N 0.710 122.001 121.300 -0.015 0.000 2.333 439 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 439 W C 2.307 178.818 176.519 -0.013 0.000 1.215 439 W CA 2.369 59.705 57.345 -0.015 0.000 1.278 439 W CB -0.673 28.774 29.460 -0.021 0.000 1.154 439 W HN 0.047 nan 8.180 nan 0.000 0.486 440 V N 1.629 121.510 119.914 -0.056 0.000 2.282 440 V HA -0.375 3.745 4.120 0.000 0.000 0.249 440 V C 2.290 178.200 176.094 -0.308 0.000 1.057 440 V CA 2.366 64.471 62.300 -0.325 0.000 1.032 440 V CB -1.009 30.800 31.823 -0.023 0.000 0.645 440 V HN 0.292 nan 8.190 nan 0.000 0.447 441 I N 0.312 120.791 120.570 -0.151 0.000 2.286 441 I HA -0.221 3.949 4.170 0.000 0.000 0.248 441 I C 2.606 178.631 176.117 -0.153 0.000 1.115 441 I CA 1.408 62.641 61.300 -0.113 0.000 1.392 441 I CB -0.580 37.394 38.000 -0.045 0.000 1.065 441 I HN 0.300 nan 8.210 nan 0.000 0.418 442 A N 0.565 123.271 122.820 -0.190 0.000 2.019 442 A HA -0.154 4.166 4.320 0.000 0.000 0.219 442 A C 2.136 179.572 177.584 -0.247 0.000 1.164 442 A CA 1.286 53.216 52.037 -0.179 0.000 0.644 442 A CB -0.238 18.678 19.000 -0.140 0.000 0.805 442 A HN 0.203 nan 8.150 nan 0.000 0.449 443 K N 0.723 120.874 120.400 -0.416 0.000 2.366 443 K HA -0.034 4.287 4.320 0.000 0.000 0.198 443 K C 1.984 178.443 176.600 -0.236 0.000 1.044 443 K CA 1.196 57.242 56.287 -0.402 0.000 0.973 443 K CB -0.571 31.519 32.500 -0.685 0.000 0.767 443 K HN 0.661 nan 8.250 nan 0.000 0.475 444 S N 0.159 115.745 115.700 -0.190 0.000 2.507 444 S HA -0.019 4.451 4.470 0.000 0.000 0.235 444 S C 1.464 176.014 174.600 -0.083 0.000 0.988 444 S CA 0.776 58.908 58.200 -0.113 0.000 0.944 444 S CB -0.518 62.633 63.200 -0.082 0.000 0.762 444 S HN 0.396 nan 8.310 nan 0.000 0.526 445 G N 1.691 110.435 108.800 -0.093 0.000 2.198 445 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 445 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 445 G C 0.077 174.950 174.900 -0.045 0.000 1.025 445 G CA 0.553 45.615 45.100 -0.064 0.000 0.769 445 G HN 1.044 nan 8.290 nan 0.000 0.507 446 I N -2.209 118.334 120.570 -0.044 0.000 3.062 446 I HA 0.794 4.964 4.170 0.000 0.000 0.318 446 I C 1.059 177.161 176.117 -0.025 0.000 1.026 446 I CA -0.447 60.834 61.300 -0.030 0.000 1.096 446 I CB 1.187 39.172 38.000 -0.026 0.000 1.348 446 I HN 0.241 nan 8.210 nan 0.000 0.543 447 S N 1.678 117.367 115.700 -0.018 0.000 2.554 447 S HA -0.089 4.381 4.470 0.000 0.000 0.290 447 S C 1.315 175.907 174.600 -0.014 0.000 1.309 447 S CA 0.497 58.689 58.200 -0.014 0.000 1.047 447 S CB 0.579 63.773 63.200 -0.011 0.000 0.828 447 S HN 0.822 nan 8.310 nan 0.000 0.509 448 S N 2.041 117.734 115.700 -0.011 0.000 2.368 448 S HA -0.158 4.312 4.470 0.000 0.000 0.225 448 S C 1.886 176.483 174.600 -0.006 0.000 1.030 448 S CA 1.811 60.006 58.200 -0.009 0.000 0.999 448 S CB -0.653 62.544 63.200 -0.005 0.000 0.844 448 S HN 0.843 nan 8.310 nan 0.000 0.459 449 Q N 1.016 120.813 119.800 -0.005 0.000 2.124 449 Q HA -0.052 4.289 4.340 0.000 0.000 0.202 449 Q C 2.127 178.124 176.000 -0.005 0.000 0.977 449 Q CA 1.828 57.629 55.803 -0.004 0.000 0.850 449 Q CB -0.416 28.320 28.738 -0.003 0.000 0.901 449 Q HN 0.674 nan 8.270 nan 0.000 0.429 450 Q N -0.766 119.030 119.800 -0.007 0.000 2.230 450 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 450 Q C 2.084 178.079 176.000 -0.008 0.000 0.963 450 Q CA 1.138 56.937 55.803 -0.008 0.000 0.866 450 Q CB 0.060 28.792 28.738 -0.010 0.000 0.931 450 Q HN 0.543 nan 8.270 nan 0.000 0.452 451 Q N -0.313 119.481 119.800 -0.011 0.000 2.119 451 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 451 Q C 2.139 178.137 176.000 -0.003 0.000 0.972 451 Q CA 1.321 57.116 55.803 -0.012 0.000 0.847 451 Q CB 0.167 28.894 28.738 -0.018 0.000 0.903 451 Q HN 0.221 nan 8.270 nan 0.000 0.433 452 S N 0.503 116.203 115.700 -0.001 0.000 2.371 452 S HA -0.123 4.347 4.470 0.000 0.000 0.224 452 S C 1.799 176.402 174.600 0.004 0.000 1.029 452 S CA 0.967 59.169 58.200 0.004 0.000 0.978 452 S CB -0.115 63.087 63.200 0.004 0.000 0.833 452 S HN 0.211 nan 8.310 nan 0.000 0.466 453 M N 1.492 121.092 119.600 0.001 0.000 2.159 453 M HA 0.027 4.507 4.480 0.000 0.000 0.263 453 M C 2.022 178.322 176.300 0.001 0.000 1.063 453 M CA 1.271 56.570 55.300 -0.001 0.000 1.110 453 M CB -0.350 32.248 32.600 -0.004 0.000 1.374 453 M HN 0.136 nan 8.290 nan 0.000 0.411 454 R N -0.635 119.867 120.500 0.003 0.000 2.073 454 R HA -0.136 4.204 4.340 0.000 0.000 0.229 454 R C 2.047 178.359 176.300 0.021 0.000 1.120 454 R CA 1.329 57.435 56.100 0.011 0.000 0.967 454 R CB -0.458 29.848 30.300 0.010 0.000 0.862 454 R HN 0.360 nan 8.270 nan 0.000 0.436 455 L N 0.755 121.989 121.223 0.019 0.000 2.017 455 L HA -0.078 4.262 4.340 0.000 0.000 0.208 455 L C 2.235 179.122 176.870 0.028 0.000 1.073 455 L CA 2.249 57.105 54.840 0.027 0.000 0.745 455 L CB -0.693 41.379 42.059 0.022 0.000 0.894 455 L HN 0.228 nan 8.230 nan 0.000 0.432 456 A N -0.574 122.257 122.820 0.018 0.000 1.933 456 A HA -0.199 4.121 4.320 0.000 0.000 0.218 456 A C 2.108 179.694 177.584 0.005 0.000 1.175 456 A CA 1.774 53.819 52.037 0.014 0.000 0.628 456 A CB -0.774 18.231 19.000 0.008 0.000 0.814 456 A HN 0.619 nan 8.150 nan 0.000 0.444 457 N N 0.038 118.736 118.700 -0.005 0.000 2.188 457 N HA -0.060 4.680 4.740 0.000 0.000 0.184 457 N C 1.676 177.164 175.510 -0.036 0.000 1.018 457 N CA 1.192 54.222 53.050 -0.033 0.000 0.858 457 N CB -0.371 38.094 38.487 -0.037 0.000 0.989 457 N HN 0.513 nan 8.380 nan 0.000 0.426 458 L N 0.588 121.828 121.223 0.030 0.000 2.044 458 L HA -0.045 4.296 4.340 0.000 0.000 0.205 458 L C 2.234 179.165 176.870 0.103 0.000 1.075 458 L CA 0.695 55.601 54.840 0.109 0.000 0.747 458 L CB -0.387 41.767 42.059 0.159 0.000 0.903 458 L HN 0.094 nan 8.230 nan 0.000 0.435 459 L N -0.947 120.318 121.223 0.070 0.000 2.093 459 L HA -0.204 4.136 4.340 0.000 0.000 0.208 459 L C 2.620 179.523 176.870 0.055 0.000 1.085 459 L CA 1.153 56.035 54.840 0.071 0.000 0.755 459 L CB -0.393 41.699 42.059 0.055 0.000 0.904 459 L HN 0.335 nan 8.230 nan 0.000 0.435 460 M N -0.536 119.076 119.600 0.020 0.000 2.358 460 M HA -0.187 4.293 4.480 0.000 0.000 0.264 460 M C 2.091 178.390 176.300 -0.003 0.000 1.064 460 M CA 1.454 56.766 55.300 0.019 0.000 1.093 460 M CB -0.239 32.357 32.600 -0.006 0.000 1.401 460 M HN 0.294 nan 8.290 nan 0.000 0.440 461 L N -0.159 120.999 121.223 -0.109 0.000 2.376 461 L HA -0.130 4.210 4.340 0.000 0.000 0.219 461 L C 2.155 179.061 176.870 0.060 0.000 1.133 461 L CA 0.379 55.074 54.840 -0.241 0.000 0.816 461 L CB -0.444 41.289 42.059 -0.543 0.000 0.933 461 L HN 0.348 nan 8.230 nan 0.000 0.449 462 L N -0.966 120.335 121.223 0.132 0.000 2.079 462 L HA -0.231 4.109 4.340 0.000 0.000 0.210 462 L C 2.688 179.660 176.870 0.169 0.000 1.081 462 L CA 1.105 56.042 54.840 0.162 0.000 0.752 462 L CB -0.637 41.499 42.059 0.128 0.000 0.896 462 L HN 0.215 nan 8.230 nan 0.000 0.433 463 S N -1.303 114.508 115.700 0.186 0.000 2.374 463 S HA -0.212 4.258 4.470 0.000 0.000 0.227 463 S C 1.779 176.482 174.600 0.171 0.000 1.037 463 S CA 1.175 59.474 58.200 0.165 0.000 1.024 463 S CB -0.499 62.788 63.200 0.146 0.000 0.861 463 S HN 0.541 nan 8.310 nan 0.000 0.456 464 H N -0.283 118.804 119.070 0.029 0.000 2.462 464 H HA 0.056 4.612 4.556 0.000 0.000 0.292 464 H C 2.078 177.457 175.328 0.086 0.000 1.049 464 H CA 1.188 57.251 56.048 0.024 0.000 1.334 464 H CB -0.029 29.707 29.762 -0.043 0.000 1.404 464 H HN 0.250 nan 8.280 nan 0.000 0.544 465 V N 1.035 121.085 119.914 0.228 0.000 2.488 465 V HA -0.184 3.936 4.120 0.000 0.000 0.246 465 V C 2.569 178.733 176.094 0.117 0.000 1.046 465 V CA 1.466 63.869 62.300 0.170 0.000 1.053 465 V CB -0.343 31.585 31.823 0.176 0.000 0.679 465 V HN 0.198 nan 8.190 nan 0.000 0.458 466 R N -0.041 120.528 120.500 0.116 0.000 2.081 466 R HA -0.188 4.152 4.340 0.000 0.000 0.235 466 R C 2.433 178.771 176.300 0.063 0.000 1.131 466 R CA 1.859 58.002 56.100 0.071 0.000 0.960 466 R CB -0.915 29.431 30.300 0.077 0.000 0.856 466 R HN 0.660 nan 8.270 nan 0.000 0.436 467 H N -0.139 118.932 119.070 0.002 0.000 2.293 467 H HA -0.048 4.508 4.556 0.000 0.000 0.300 467 H C 1.522 176.841 175.328 -0.014 0.000 1.082 467 H CA 2.064 58.100 56.048 -0.021 0.000 1.308 467 H CB -0.186 29.542 29.762 -0.057 0.000 1.375 467 H HN 0.324 nan 8.280 nan 0.000 0.495 468 A N 0.082 123.015 122.820 0.188 0.000 1.972 468 A HA -0.165 4.155 4.320 0.000 0.000 0.219 468 A C 2.822 180.404 177.584 -0.003 0.000 1.169 468 A CA 1.849 53.955 52.037 0.116 0.000 0.635 468 A CB -0.847 18.232 19.000 0.130 0.000 0.810 468 A HN 0.551 nan 8.150 nan 0.000 0.446 469 S N 0.069 115.748 115.700 -0.035 0.000 2.355 469 S HA -0.195 4.275 4.470 0.000 0.000 0.222 469 S C 1.807 176.299 174.600 -0.180 0.000 1.031 469 S CA 1.633 59.759 58.200 -0.123 0.000 0.993 469 S CB -0.677 62.446 63.200 -0.129 0.000 0.859 469 S HN 0.743 nan 8.310 nan 0.000 0.453 470 N N 0.374 118.975 118.700 -0.164 0.000 2.166 470 N HA -0.062 4.678 4.740 0.000 0.000 0.186 470 N C 1.736 177.147 175.510 -0.165 0.000 1.019 470 N CA 1.085 54.028 53.050 -0.178 0.000 0.856 470 N CB -0.001 38.385 38.487 -0.168 0.000 0.993 470 N HN 0.276 nan 8.380 nan 0.000 0.426 471 K N 0.540 120.837 120.400 -0.172 0.000 2.103 471 K HA 0.009 4.329 4.320 0.000 0.000 0.204 471 K C 2.113 178.692 176.600 -0.034 0.000 1.052 471 K CA 0.818 57.042 56.287 -0.105 0.000 0.945 471 K CB -0.795 31.647 32.500 -0.097 0.000 0.722 471 K HN 0.211 nan 8.250 nan 0.000 0.443 472 G N 1.047 109.818 108.800 -0.048 0.000 2.422 472 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 472 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 472 G C 1.603 176.495 174.900 -0.014 0.000 1.146 472 G CA 0.575 45.663 45.100 -0.020 0.000 0.769 472 G HN 0.175 nan 8.290 nan 0.000 0.547 473 M N -0.381 119.156 119.600 -0.105 0.000 2.288 473 M HA 0.077 4.557 4.480 0.000 0.000 0.266 473 M C 2.398 178.689 176.300 -0.016 0.000 1.072 473 M CA 0.977 56.218 55.300 -0.099 0.000 1.132 473 M CB -0.031 32.395 32.600 -0.289 0.000 1.386 473 M HN 0.240 nan 8.290 nan 0.000 0.432 474 E N -0.084 120.103 120.200 -0.021 0.000 2.077 474 E HA -0.241 4.109 4.350 0.000 0.000 0.193 474 E C 2.028 178.648 176.600 0.034 0.000 0.989 474 E CA 1.226 57.627 56.400 0.002 0.000 0.800 474 E CB -0.067 29.626 29.700 -0.012 0.000 0.746 474 E HN 0.413 nan 8.360 nan 0.000 0.452 475 H N -0.112 118.944 119.070 -0.024 0.000 2.357 475 H HA -0.105 4.451 4.556 0.000 0.000 0.301 475 H C 2.133 177.464 175.328 0.006 0.000 1.082 475 H CA 1.524 57.564 56.048 -0.013 0.000 1.342 475 H CB -0.094 29.658 29.762 -0.017 0.000 1.389 475 H HN 0.268 nan 8.280 nan 0.000 0.511 476 L N 0.797 122.139 121.223 0.197 0.000 2.056 476 L HA -0.086 4.254 4.340 0.000 0.000 0.207 476 L C 2.574 179.495 176.870 0.085 0.000 1.078 476 L CA 1.181 56.119 54.840 0.165 0.000 0.749 476 L CB -1.018 41.152 42.059 0.185 0.000 0.901 476 L HN 0.239 nan 8.230 nan 0.000 0.433 477 L N -0.159 121.103 121.223 0.066 0.000 2.012 477 L HA -0.292 4.048 4.340 0.000 0.000 0.210 477 L C 2.425 179.297 176.870 0.004 0.000 1.073 477 L CA 1.919 56.787 54.840 0.046 0.000 0.748 477 L CB -0.495 41.588 42.059 0.040 0.000 0.891 477 L HN 0.473 nan 8.230 nan 0.000 0.431 478 N N -0.683 117.991 118.700 -0.043 0.000 2.166 478 N HA -0.216 4.525 4.740 0.000 0.000 0.186 478 N C 1.797 177.256 175.510 -0.083 0.000 1.019 478 N CA 1.491 54.493 53.050 -0.081 0.000 0.856 478 N CB -0.009 38.386 38.487 -0.152 0.000 0.993 478 N HN 0.134 nan 8.380 nan 0.000 0.426 479 M N 0.758 120.303 119.600 -0.092 0.000 2.117 479 M HA -0.135 4.345 4.480 0.000 0.000 0.262 479 M C 2.070 178.365 176.300 -0.009 0.000 1.065 479 M CA 1.298 56.568 55.300 -0.050 0.000 1.114 479 M CB -1.050 31.552 32.600 0.003 0.000 1.361 479 M HN 0.278 nan 8.290 nan 0.000 0.408 480 K N 0.018 120.426 120.400 0.013 0.000 1.985 480 K HA -0.170 4.150 4.320 0.000 0.000 0.210 480 K C 2.059 178.663 176.600 0.006 0.000 1.047 480 K CA 1.918 58.218 56.287 0.021 0.000 0.932 480 K CB -0.187 32.337 32.500 0.041 0.000 0.716 480 K HN 0.342 nan 8.250 nan 0.000 0.439 481 C N 1.361 120.662 119.300 0.002 0.000 2.403 481 C HA -0.082 4.378 4.460 0.000 0.000 0.282 481 C C 2.159 177.143 174.990 -0.010 0.000 1.297 481 C CA 0.925 59.941 59.018 -0.003 0.000 1.785 481 C CB -0.691 27.045 27.740 -0.006 0.000 1.963 481 C HN 0.470 nan 8.230 nan 0.000 0.507 482 K N 0.025 120.415 120.400 -0.017 0.000 2.404 482 K HA 0.079 4.399 4.320 0.000 0.000 0.194 482 K C 0.328 176.920 176.600 -0.013 0.000 1.023 482 K CA 0.052 56.328 56.287 -0.019 0.000 1.094 482 K CB -0.136 32.346 32.500 -0.029 0.000 0.841 482 K HN 0.452 nan 8.250 nan 0.000 0.523 483 N N -0.038 118.656 118.700 -0.009 0.000 2.708 483 N HA -0.171 4.569 4.740 0.000 0.000 0.249 483 N C 0.243 175.747 175.510 -0.010 0.000 1.097 483 N CA 0.404 53.448 53.050 -0.010 0.000 0.710 483 N CB -1.260 37.220 38.487 -0.013 0.000 1.032 483 N HN -0.032 nan 8.380 nan 0.000 0.551 484 V N -0.832 119.079 119.914 -0.006 0.000 3.541 484 V HA 0.065 4.185 4.120 0.000 0.000 0.267 484 V C 0.730 176.829 176.094 0.008 0.000 1.213 484 V CA 1.053 63.352 62.300 -0.001 0.000 1.149 484 V CB 0.099 31.920 31.823 -0.003 0.000 0.822 484 V HN 0.356 nan 8.190 nan 0.000 0.462 485 V N -3.064 116.856 119.914 0.010 0.000 2.841 485 V HA 0.656 4.776 4.120 0.000 0.000 0.310 485 V C -3.130 172.960 176.094 -0.006 0.000 1.090 485 V CA -2.679 59.634 62.300 0.022 0.000 0.930 485 V CB 1.657 33.514 31.823 0.056 0.000 1.014 485 V HN 0.040 nan 8.190 nan 0.000 0.425 486 P HA 0.334 nan 4.420 nan 0.000 0.274 486 P C -0.434 176.779 177.300 -0.145 0.000 1.291 486 P CA -0.004 62.996 63.100 -0.166 0.000 0.815 486 P CB 0.886 32.414 31.700 -0.286 0.000 0.897 487 V N 5.958 125.826 119.914 -0.077 0.000 2.258 487 V HA 0.102 4.222 4.120 0.000 0.000 0.258 487 V C 0.177 176.292 176.094 0.034 0.000 1.121 487 V CA -0.605 61.722 62.300 0.045 0.000 0.942 487 V CB -1.577 30.274 31.823 0.047 0.000 1.170 487 V HN 0.433 nan 8.190 nan 0.000 0.487 488 Y N 1.900 122.192 120.300 -0.014 0.000 2.741 488 Y HA -0.110 4.440 4.550 0.000 0.000 0.351 488 Y C 1.656 177.533 175.900 -0.038 0.000 1.274 488 Y CA 0.330 58.416 58.100 -0.024 0.000 1.482 488 Y CB -0.012 38.431 38.460 -0.027 0.000 1.357 488 Y HN 0.556 nan 8.280 nan 0.000 0.657 489 D N 0.335 120.807 120.400 0.120 0.000 2.103 489 D HA -0.230 4.410 4.640 0.000 0.000 0.190 489 D C 2.214 178.517 176.300 0.005 0.000 0.997 489 D CA 1.614 55.639 54.000 0.043 0.000 0.833 489 D CB -0.295 40.524 40.800 0.032 0.000 0.961 489 D HN 0.586 nan 8.370 nan 0.000 0.447 490 L N -0.035 121.180 121.223 -0.012 0.000 1.994 490 L HA -0.143 4.198 4.340 0.000 0.000 0.208 490 L C 2.268 179.042 176.870 -0.161 0.000 1.071 490 L CA 0.918 55.706 54.840 -0.086 0.000 0.745 490 L CB -0.254 41.743 42.059 -0.103 0.000 0.892 490 L HN 0.117 nan 8.230 nan 0.000 0.431 491 L N -0.222 120.915 121.223 -0.143 0.000 2.042 491 L HA -0.248 4.092 4.340 0.000 0.000 0.210 491 L C 2.296 179.072 176.870 -0.158 0.000 1.076 491 L CA 1.671 56.375 54.840 -0.227 0.000 0.749 491 L CB -0.677 41.338 42.059 -0.075 0.000 0.893 491 L HN 0.239 nan 8.230 nan 0.000 0.432 492 L N 0.271 121.469 121.223 -0.041 0.000 1.989 492 L HA -0.230 4.110 4.340 0.000 0.000 0.211 492 L C 2.601 179.460 176.870 -0.019 0.000 1.071 492 L CA 2.399 57.237 54.840 -0.004 0.000 0.749 492 L CB -0.925 41.142 42.059 0.015 0.000 0.890 492 L HN 0.677 nan 8.230 nan 0.000 0.431 493 E N -1.744 118.429 120.200 -0.045 0.000 2.152 493 E HA -0.224 4.126 4.350 0.000 0.000 0.192 493 E C 1.960 178.529 176.600 -0.051 0.000 0.983 493 E CA 1.113 57.494 56.400 -0.032 0.000 0.818 493 E CB -0.456 29.226 29.700 -0.031 0.000 0.758 493 E HN 0.370 nan 8.360 nan 0.000 0.467 494 M N 0.857 120.347 119.600 -0.183 0.000 2.213 494 M HA -0.035 4.445 4.480 0.000 0.000 0.263 494 M C 2.317 178.641 176.300 0.041 0.000 1.062 494 M CA 1.052 56.168 55.300 -0.306 0.000 1.105 494 M CB -0.757 31.229 32.600 -1.022 0.000 1.385 494 M HN 0.304 nan 8.290 nan 0.000 0.417 495 L N 0.276 121.541 121.223 0.070 0.000 2.007 495 L HA -0.206 4.134 4.340 0.000 0.000 0.205 495 L C 2.091 179.116 176.870 0.258 0.000 1.073 495 L CA 1.302 56.328 54.840 0.310 0.000 0.744 495 L CB -0.401 41.786 42.059 0.214 0.000 0.898 495 L HN 0.279 nan 8.230 nan 0.000 0.435 496 N N 0.647 119.435 118.700 0.146 0.000 2.149 496 N HA -0.199 4.541 4.740 0.000 0.000 0.188 496 N C 1.777 177.366 175.510 0.131 0.000 1.019 496 N CA 1.467 54.589 53.050 0.119 0.000 0.857 496 N CB -0.405 38.124 38.487 0.070 0.000 0.997 496 N HN 0.468 nan 8.380 nan 0.000 0.426 497 A N 1.270 124.169 122.820 0.132 0.000 1.917 497 A HA -0.216 4.105 4.320 0.000 0.000 0.219 497 A C 2.074 179.724 177.584 0.110 0.000 1.182 497 A CA 1.335 53.432 52.037 0.100 0.000 0.633 497 A CB -0.758 18.291 19.000 0.082 0.000 0.819 497 A HN 0.359 nan 8.150 nan 0.000 0.448 498 H N -0.568 118.594 119.070 0.154 0.000 2.299 498 H HA -0.092 4.464 4.556 0.000 0.000 0.302 498 H C 2.345 177.728 175.328 0.092 0.000 1.078 498 H CA 2.002 58.132 56.048 0.136 0.000 1.323 498 H CB -0.319 29.550 29.762 0.178 0.000 1.381 498 H HN 0.266 nan 8.280 nan 0.000 0.498 499 V N 1.436 121.489 119.914 0.231 0.000 2.380 499 V HA -0.221 3.899 4.120 0.000 0.000 0.251 499 V C 1.701 177.854 176.094 0.099 0.000 1.063 499 V CA 0.982 63.366 62.300 0.140 0.000 1.055 499 V CB -0.675 31.214 31.823 0.111 0.000 0.657 499 V HN 0.070 nan 8.190 nan 0.000 0.455 500 L N 0.000 121.277 121.223 0.090 0.000 2.949 500 L HA 0.000 4.340 4.340 0.000 0.000 0.249 500 L CA 0.000 54.877 54.840 0.062 0.000 0.813 500 L CB 0.000 42.093 42.059 0.056 0.000 0.961 500 L HN 0.000 nan 8.230 nan 0.000 0.502