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 1htj_1_F DATA FIRST_RESID 306 DATA SEQUENCE ESDIIFQDLE KLKSRPAHLG VFLRYIFSQA DPSPLLFYLC AEVYQQASPK DATA SEQUENCE DSRSLGKDIW NIFLEKNAPL RVKIPEXLQA EIDSRLRNSE DARGVLCEAQ DATA SEQUENCE EAAXPEIQEQ IHDYRTKRTL GLGSLYGEND LLDLDGDPLR ERQVAEKQLA DATA SEQUENCE ALGDILSAYA ADRSAPXDFA LNTYXSHAGI RL 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 306 E HA 0.000 nan 4.350 nan 0.000 0.291 306 E C 0.000 176.596 176.600 -0.007 0.000 1.382 306 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 306 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 307 S N 1.437 117.192 115.700 0.091 0.000 2.374 307 S HA -0.189 4.280 4.470 -0.003 0.000 0.227 307 S C 1.161 175.872 174.600 0.184 0.000 1.037 307 S CA 1.694 59.990 58.200 0.161 0.000 1.024 307 S CB 0.049 63.469 63.200 0.366 0.000 0.861 307 S HN 0.471 nan 8.310 nan 0.000 0.456 308 D N 1.404 121.906 120.400 0.170 0.000 2.133 308 D HA -0.098 4.540 4.640 -0.003 0.000 0.195 308 D C 1.829 178.173 176.300 0.073 0.000 0.997 308 D CA 0.849 54.932 54.000 0.138 0.000 0.840 308 D CB -0.347 40.496 40.800 0.072 0.000 0.947 308 D HN 0.296 nan 8.370 nan 0.000 0.452 309 I N 0.915 121.492 120.570 0.012 0.000 2.202 309 I HA -0.154 4.014 4.170 -0.003 0.000 0.242 309 I C 2.601 178.672 176.117 -0.076 0.000 1.091 309 I CA 0.622 61.904 61.300 -0.031 0.000 1.368 309 I CB -0.861 37.110 38.000 -0.048 0.000 1.058 309 I HN 0.019 nan 8.210 nan 0.000 0.410 310 I N 0.046 120.517 120.570 -0.165 0.000 2.142 310 I HA -0.325 3.843 4.170 -0.003 0.000 0.240 310 I C 2.486 178.461 176.117 -0.237 0.000 1.078 310 I CA 1.622 62.743 61.300 -0.298 0.000 1.343 310 I CB -0.562 37.062 38.000 -0.627 0.000 1.046 310 I HN 0.031 nan 8.210 nan 0.000 0.405 311 F N 0.582 120.510 119.950 -0.037 0.000 2.333 311 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 311 F C 2.686 178.392 175.800 -0.157 0.000 1.083 311 F CA 1.054 59.003 58.000 -0.086 0.000 1.395 311 F CB -0.234 38.770 39.000 0.006 0.000 1.056 311 F HN 0.184 nan 8.300 nan 0.000 0.529 312 Q N -0.144 119.687 119.800 0.050 0.000 2.212 312 Q HA -0.124 4.214 4.340 -0.003 0.000 0.199 312 Q C -0.015 175.959 176.000 -0.043 0.000 0.950 312 Q CA 0.736 56.538 55.803 -0.003 0.000 0.863 312 Q CB 0.298 29.039 28.738 0.005 0.000 0.944 312 Q HN 0.082 nan 8.270 nan 0.000 0.465 313 D N 0.109 120.472 120.400 -0.062 0.000 2.440 313 D HA 0.035 4.674 4.640 -0.003 0.000 0.239 313 D C 0.551 176.799 176.300 -0.087 0.000 1.084 313 D CA -0.331 53.630 54.000 -0.066 0.000 0.843 313 D CB 1.560 42.329 40.800 -0.053 0.000 1.097 313 D HN 0.135 nan 8.370 nan 0.000 0.531 314 L N 4.371 125.537 121.223 -0.095 0.000 2.043 314 L HA -0.144 4.194 4.340 -0.003 0.000 0.212 314 L C 1.715 178.549 176.870 -0.059 0.000 1.075 314 L CA 1.911 56.683 54.840 -0.113 0.000 0.752 314 L CB -0.290 41.658 42.059 -0.184 0.000 0.891 314 L HN 0.438 nan 8.230 nan 0.000 0.432 315 E N 0.077 120.260 120.200 -0.028 0.000 2.118 315 E HA -0.230 4.118 4.350 -0.003 0.000 0.195 315 E C 2.150 178.747 176.600 -0.004 0.000 0.992 315 E CA 1.355 57.763 56.400 0.013 0.000 0.804 315 E CB -0.162 29.547 29.700 0.016 0.000 0.741 315 E HN 0.622 nan 8.360 nan 0.000 0.458 316 K N 0.044 120.416 120.400 -0.046 0.000 2.076 316 K HA -0.038 4.280 4.320 -0.003 0.000 0.204 316 K C 2.189 178.731 176.600 -0.097 0.000 1.051 316 K CA 0.282 56.521 56.287 -0.080 0.000 0.949 316 K CB -0.180 32.248 32.500 -0.120 0.000 0.726 316 K HN -0.025 nan 8.250 nan 0.000 0.443 317 L N 2.480 123.642 121.223 -0.103 0.000 2.079 317 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 317 L C 1.792 178.668 176.870 0.010 0.000 1.081 317 L CA 1.795 56.584 54.840 -0.084 0.000 0.752 317 L CB -0.299 41.712 42.059 -0.080 0.000 0.896 317 L HN 0.056 nan 8.230 nan 0.000 0.433 318 K N -1.310 119.116 120.400 0.042 0.000 2.152 318 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 318 K C 1.829 178.551 176.600 0.203 0.000 1.048 318 K CA 1.604 57.976 56.287 0.142 0.000 0.933 318 K CB -0.254 32.356 32.500 0.184 0.000 0.721 318 K HN 0.299 nan 8.250 nan 0.000 0.447 319 S N 0.466 116.225 115.700 0.098 0.000 2.558 319 S HA 0.069 4.537 4.470 -0.003 0.000 0.217 319 S C 0.260 174.880 174.600 0.033 0.000 0.975 319 S CA 0.278 58.519 58.200 0.068 0.000 0.912 319 S CB 0.206 63.418 63.200 0.020 0.000 0.776 319 S HN 0.150 nan 8.310 nan 0.000 0.526 320 R N 1.492 122.001 120.500 0.015 0.000 2.335 320 R HA 0.348 4.687 4.340 -0.003 0.000 0.302 320 R C -2.576 173.788 176.300 0.106 0.000 1.147 320 R CA -2.713 53.388 56.100 0.002 0.000 1.111 320 R CB -0.068 30.113 30.300 -0.199 0.000 1.122 320 R HN 0.053 nan 8.270 nan 0.000 0.557 321 P HA -0.201 nan 4.420 nan 0.000 0.215 321 P C 1.144 178.521 177.300 0.128 0.000 1.157 321 P CA 1.814 64.998 63.100 0.139 0.000 0.874 321 P CB 0.366 32.124 31.700 0.096 0.000 0.790 322 A N -0.825 122.073 122.820 0.129 0.000 1.877 322 A HA -0.246 4.073 4.320 -0.003 0.000 0.216 322 A C 1.999 179.614 177.584 0.052 0.000 1.186 322 A CA 1.895 53.977 52.037 0.074 0.000 0.620 322 A CB -1.871 17.152 19.000 0.039 0.000 0.822 322 A HN 0.216 nan 8.150 nan 0.000 0.443 323 H N -1.048 118.020 119.070 -0.003 0.000 2.353 323 H HA -0.064 4.490 4.556 -0.003 0.000 0.300 323 H C 1.878 177.290 175.328 0.140 0.000 1.090 323 H CA 1.539 57.556 56.048 -0.051 0.000 1.327 323 H CB -0.374 29.110 29.762 -0.463 0.000 1.383 323 H HN 0.388 nan 8.280 nan 0.000 0.508 324 L N 0.439 121.791 121.223 0.215 0.000 2.042 324 L HA -0.070 4.268 4.340 -0.003 0.000 0.210 324 L C 2.430 179.390 176.870 0.150 0.000 1.076 324 L CA 1.990 56.956 54.840 0.211 0.000 0.749 324 L CB -1.007 41.143 42.059 0.153 0.000 0.893 324 L HN 0.344 nan 8.230 nan 0.000 0.432 325 G N -1.181 107.677 108.800 0.096 0.000 2.446 325 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.217 325 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.217 325 G C 1.551 176.453 174.900 0.003 0.000 1.168 325 G CA 1.094 46.202 45.100 0.012 0.000 0.771 325 G HN 0.321 nan 8.290 nan 0.000 0.551 326 V N 0.494 120.463 119.914 0.090 0.000 2.255 326 V HA -0.177 3.941 4.120 -0.003 0.000 0.247 326 V C 2.377 178.425 176.094 -0.077 0.000 1.051 326 V CA 1.962 64.314 62.300 0.086 0.000 1.018 326 V CB -0.680 31.282 31.823 0.231 0.000 0.641 326 V HN 0.355 nan 8.190 nan 0.000 0.445 327 F N 0.284 120.109 119.950 -0.208 0.000 2.161 327 F HA -0.182 4.343 4.527 -0.003 0.000 0.300 327 F C 2.029 177.667 175.800 -0.270 0.000 1.089 327 F CA 1.482 59.228 58.000 -0.424 0.000 1.282 327 F CB -0.482 38.466 39.000 -0.086 0.000 1.010 327 F HN 0.040 nan 8.300 nan 0.000 0.485 328 L N -0.370 120.670 121.223 -0.305 0.000 2.093 328 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 328 L C 2.655 179.233 176.870 -0.485 0.000 1.085 328 L CA 1.144 55.681 54.840 -0.504 0.000 0.755 328 L CB -0.513 41.229 42.059 -0.528 0.000 0.904 328 L HN 0.021 nan 8.230 nan 0.000 0.435 329 R N -1.147 119.186 120.500 -0.278 0.000 2.096 329 R HA -0.231 4.107 4.340 -0.003 0.000 0.235 329 R C 2.285 178.621 176.300 0.060 0.000 1.127 329 R CA 1.826 57.886 56.100 -0.067 0.000 0.968 329 R CB -0.532 29.826 30.300 0.097 0.000 0.861 329 R HN 0.299 nan 8.270 nan 0.000 0.440 330 Y N 1.637 121.778 120.300 -0.265 0.000 2.114 330 Y HA -0.210 4.338 4.550 -0.003 0.000 0.284 330 Y C 1.981 177.770 175.900 -0.185 0.000 1.143 330 Y CA 1.279 59.102 58.100 -0.461 0.000 1.135 330 Y CB -0.236 37.719 38.460 -0.841 0.000 0.980 330 Y HN -0.136 nan 8.280 nan 0.000 0.499 331 I N 0.124 120.371 120.570 -0.539 0.000 2.091 331 I HA -0.369 3.799 4.170 -0.003 0.000 0.239 331 I C 2.555 178.635 176.117 -0.062 0.000 1.061 331 I CA 1.887 62.932 61.300 -0.425 0.000 1.317 331 I CB -1.762 36.059 38.000 -0.299 0.000 1.031 331 I HN 0.292 nan 8.210 nan 0.000 0.401 332 F N 1.095 120.939 119.950 -0.177 0.000 2.202 332 F HA -0.242 4.284 4.527 -0.003 0.000 0.301 332 F C 2.714 178.568 175.800 0.090 0.000 1.082 332 F CA 1.084 59.084 58.000 0.001 0.000 1.313 332 F CB -0.192 38.823 39.000 0.025 0.000 1.024 332 F HN 0.093 nan 8.300 nan 0.000 0.495 333 S N -1.044 114.780 115.700 0.207 0.000 2.395 333 S HA -0.096 4.372 4.470 -0.003 0.000 0.225 333 S C 1.631 176.270 174.600 0.065 0.000 1.027 333 S CA 0.808 59.123 58.200 0.193 0.000 0.965 333 S CB -0.026 63.326 63.200 0.254 0.000 0.812 333 S HN 0.399 nan 8.310 nan 0.000 0.482 334 Q N -0.641 119.070 119.800 -0.148 0.000 2.245 334 Q HA 0.483 4.821 4.340 -0.003 0.000 0.250 334 Q C 0.429 176.302 176.000 -0.212 0.000 0.830 334 Q CA 0.175 55.871 55.803 -0.180 0.000 0.950 334 Q CB 0.753 29.365 28.738 -0.210 0.000 1.124 334 Q HN 0.412 nan 8.270 nan 0.000 0.502 335 A N 1.094 123.743 122.820 -0.285 0.000 2.464 335 A HA 0.466 4.784 4.320 -0.003 0.000 0.268 335 A C -1.135 176.378 177.584 -0.118 0.000 1.244 335 A CA -0.462 51.468 52.037 -0.178 0.000 0.871 335 A CB 0.890 19.774 19.000 -0.194 0.000 1.400 335 A HN -0.025 nan 8.150 nan 0.000 0.455 336 D N 0.380 120.737 120.400 -0.071 0.000 2.336 336 D HA 0.302 4.940 4.640 -0.003 0.000 0.249 336 D C -1.557 174.729 176.300 -0.023 0.000 1.213 336 D CA -1.739 52.230 54.000 -0.052 0.000 0.870 336 D CB 1.101 41.886 40.800 -0.025 0.000 1.076 336 D HN 0.151 nan 8.370 nan 0.000 0.483 337 P HA -0.039 nan 4.420 nan 0.000 0.241 337 P C 0.921 178.297 177.300 0.127 0.000 1.191 337 P CA 0.181 63.307 63.100 0.043 0.000 0.771 337 P CB 0.483 32.138 31.700 -0.075 0.000 0.929 338 S N 2.267 118.040 115.700 0.121 0.000 2.354 338 S HA -0.070 4.398 4.470 -0.003 0.000 0.219 338 S C -0.305 174.431 174.600 0.227 0.000 1.035 338 S CA 1.874 60.215 58.200 0.236 0.000 1.037 338 S CB -2.095 61.195 63.200 0.151 0.000 0.956 338 S HN 0.348 nan 8.310 nan 0.000 0.428 339 P HA -0.112 nan 4.420 nan 0.000 0.215 339 P C 1.660 179.073 177.300 0.188 0.000 1.157 339 P CA 1.054 64.258 63.100 0.173 0.000 0.874 339 P CB -0.099 31.675 31.700 0.123 0.000 0.790 340 L N -0.849 120.449 121.223 0.126 0.000 2.072 340 L HA -0.023 4.315 4.340 -0.003 0.000 0.205 340 L C 2.615 179.539 176.870 0.089 0.000 1.079 340 L CA 1.450 56.343 54.840 0.088 0.000 0.752 340 L CB -1.449 40.630 42.059 0.032 0.000 0.906 340 L HN -0.188 nan 8.230 nan 0.000 0.436 341 L N -1.545 119.764 121.223 0.143 0.000 2.093 341 L HA -0.210 4.129 4.340 -0.003 0.000 0.208 341 L C 2.462 179.273 176.870 -0.097 0.000 1.085 341 L CA 1.302 56.251 54.840 0.181 0.000 0.755 341 L CB -0.666 41.652 42.059 0.432 0.000 0.904 341 L HN 0.344 nan 8.230 nan 0.000 0.435 342 F N 0.178 119.785 119.950 -0.572 0.000 2.075 342 F HA -0.314 4.212 4.527 -0.002 0.000 0.297 342 F C 2.557 178.090 175.800 -0.444 0.000 1.113 342 F CA 1.559 58.847 58.000 -1.186 0.000 1.218 342 F CB -0.841 37.625 39.000 -0.891 0.000 0.984 342 F HN 0.003 nan 8.300 nan 0.000 0.472 343 Y N 0.731 120.704 120.300 -0.545 0.000 2.114 343 Y HA -0.269 4.279 4.550 -0.003 0.000 0.282 343 Y C 2.168 177.835 175.900 -0.389 0.000 1.165 343 Y CA 2.262 60.073 58.100 -0.481 0.000 1.148 343 Y CB -0.495 37.858 38.460 -0.178 0.000 0.972 343 Y HN 0.147 nan 8.280 nan 0.000 0.504 344 L N -1.417 119.767 121.223 -0.066 0.000 2.141 344 L HA -0.277 4.062 4.340 -0.003 0.000 0.209 344 L C 2.515 179.357 176.870 -0.046 0.000 1.094 344 L CA 1.084 55.841 54.840 -0.138 0.000 0.763 344 L CB -0.698 41.174 42.059 -0.311 0.000 0.908 344 L HN 0.394 nan 8.230 nan 0.000 0.437 345 C N -0.552 118.670 119.300 -0.131 0.000 2.486 345 C HA -0.009 4.450 4.460 -0.003 0.000 0.279 345 C C 3.112 178.021 174.990 -0.136 0.000 1.302 345 C CA 0.580 59.578 59.018 -0.032 0.000 1.720 345 C CB -0.774 27.019 27.740 0.089 0.000 2.030 345 C HN 0.599 nan 8.230 nan 0.000 0.490 346 A N 0.439 122.998 122.820 -0.435 0.000 1.933 346 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 346 A C 1.980 179.411 177.584 -0.254 0.000 1.175 346 A CA 2.100 53.880 52.037 -0.428 0.000 0.628 346 A CB -0.507 18.007 19.000 -0.811 0.000 0.814 346 A HN 0.569 nan 8.150 nan 0.000 0.444 347 E N -0.056 119.952 120.200 -0.320 0.000 2.051 347 E HA -0.116 4.233 4.350 -0.003 0.000 0.192 347 E C 1.868 178.397 176.600 -0.118 0.000 0.991 347 E CA 1.555 57.835 56.400 -0.200 0.000 0.799 347 E CB -0.381 29.250 29.700 -0.115 0.000 0.748 347 E HN 0.258 nan 8.360 nan 0.000 0.449 348 V N 0.407 120.244 119.914 -0.129 0.000 2.343 348 V HA -0.248 3.871 4.120 -0.003 0.000 0.247 348 V C 2.084 178.088 176.094 -0.151 0.000 1.051 348 V CA 2.011 64.112 62.300 -0.332 0.000 1.036 348 V CB -0.764 30.898 31.823 -0.268 0.000 0.654 348 V HN 0.390 nan 8.190 nan 0.000 0.451 349 Y N 1.514 121.734 120.300 -0.134 0.000 2.114 349 Y HA -0.297 4.252 4.550 -0.001 0.000 0.282 349 Y C 2.407 178.269 175.900 -0.065 0.000 1.165 349 Y CA 1.960 60.019 58.100 -0.069 0.000 1.148 349 Y CB -0.255 38.178 38.460 -0.046 0.000 0.972 349 Y HN 0.306 nan 8.280 nan 0.000 0.504 350 Q N 0.066 119.897 119.800 0.051 0.000 2.452 350 Q HA -0.089 4.250 4.340 -0.003 0.000 0.214 350 Q C 0.292 176.248 176.000 -0.072 0.000 0.966 350 Q CA 0.680 56.476 55.803 -0.012 0.000 0.964 350 Q CB -0.067 28.688 28.738 0.029 0.000 0.992 350 Q HN 0.676 nan 8.270 nan 0.000 0.517 351 Q N -1.453 118.281 119.800 -0.110 0.000 1.932 351 Q HA 0.275 4.614 4.340 -0.003 0.000 0.191 351 Q C -0.699 175.269 176.000 -0.054 0.000 0.777 351 Q CA -0.269 55.503 55.803 -0.051 0.000 0.953 351 Q CB 1.371 30.122 28.738 0.022 0.000 1.231 351 Q HN 0.205 nan 8.270 nan 0.000 0.418 352 A N 1.154 123.891 122.820 -0.138 0.000 2.282 352 A HA 0.660 4.978 4.320 -0.003 0.000 0.319 352 A C 0.292 177.806 177.584 -0.118 0.000 1.121 352 A CA -0.500 51.471 52.037 -0.111 0.000 0.836 352 A CB 0.705 19.619 19.000 -0.143 0.000 1.146 352 A HN 0.229 nan 8.150 nan 0.000 0.494 353 S N 1.698 117.357 115.700 -0.069 0.000 2.516 353 S HA 0.252 4.721 4.470 -0.003 0.000 0.282 353 S C -2.043 172.510 174.600 -0.078 0.000 1.286 353 S CA -0.823 57.342 58.200 -0.059 0.000 1.066 353 S CB 0.199 63.381 63.200 -0.030 0.000 0.884 353 S HN 0.504 nan 8.310 nan 0.000 0.491 354 P HA 0.010 nan 4.420 nan 0.000 0.292 354 P C 0.033 177.311 177.300 -0.037 0.000 1.493 354 P CA 0.588 63.643 63.100 -0.076 0.000 0.786 354 P CB -0.142 31.524 31.700 -0.055 0.000 1.716 355 K N -0.055 120.327 120.400 -0.030 0.000 2.868 355 K HA 0.075 4.394 4.320 -0.003 0.000 0.197 355 K C 1.341 177.947 176.600 0.010 0.000 1.543 355 K CA 0.443 56.729 56.287 -0.003 0.000 1.212 355 K CB -0.286 32.213 32.500 -0.001 0.000 1.840 355 K HN -0.309 nan 8.250 nan 0.000 0.571 356 D N 0.640 121.040 120.400 0.000 0.000 2.224 356 D HA -0.071 4.567 4.640 -0.003 0.000 0.205 356 D C 1.557 177.878 176.300 0.034 0.000 0.965 356 D CA 1.540 55.554 54.000 0.023 0.000 0.852 356 D CB 0.218 41.027 40.800 0.014 0.000 0.947 356 D HN 0.388 nan 8.370 nan 0.000 0.494 357 S N 0.563 116.239 115.700 -0.040 0.000 2.371 357 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 357 S C 1.940 176.634 174.600 0.157 0.000 1.029 357 S CA 0.297 58.447 58.200 -0.083 0.000 0.978 357 S CB -0.198 62.685 63.200 -0.527 0.000 0.833 357 S HN 0.142 nan 8.310 nan 0.000 0.466 358 R N 1.688 122.250 120.500 0.104 0.000 2.112 358 R HA -0.126 4.213 4.340 -0.003 0.000 0.242 358 R C 2.887 179.283 176.300 0.161 0.000 1.137 358 R CA 2.059 58.245 56.100 0.142 0.000 0.944 358 R CB -0.840 29.506 30.300 0.077 0.000 0.857 358 R HN 0.752 nan 8.270 nan 0.000 0.435 359 S N 0.648 116.433 115.700 0.141 0.000 2.414 359 S HA -0.073 4.395 4.470 -0.003 0.000 0.227 359 S C 1.956 176.677 174.600 0.202 0.000 1.022 359 S CA 0.533 58.819 58.200 0.144 0.000 0.958 359 S CB -0.241 63.032 63.200 0.122 0.000 0.797 359 S HN 0.186 nan 8.310 nan 0.000 0.493 360 L N 2.957 124.332 121.223 0.253 0.000 2.083 360 L HA 0.200 4.538 4.340 -0.003 0.000 0.209 360 L C 2.366 179.441 176.870 0.341 0.000 1.083 360 L CA 1.865 56.905 54.840 0.333 0.000 0.752 360 L CB -1.405 40.855 42.059 0.336 0.000 0.899 360 L HN 0.354 nan 8.230 nan 0.000 0.433 361 G N -0.656 108.365 108.800 0.368 0.000 2.440 361 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.218 361 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.218 361 G C 1.713 176.726 174.900 0.189 0.000 1.154 361 G CA 0.938 46.154 45.100 0.193 0.000 0.767 361 G HN 0.418 nan 8.290 nan 0.000 0.552 362 K N 0.185 120.695 120.400 0.184 0.000 2.057 362 K HA -0.074 4.245 4.320 -0.003 0.000 0.207 362 K C 2.160 178.873 176.600 0.189 0.000 1.049 362 K CA 1.343 57.734 56.287 0.173 0.000 0.931 362 K CB -0.096 32.472 32.500 0.113 0.000 0.714 362 K HN 0.184 nan 8.250 nan 0.000 0.440 363 D N 0.915 121.401 120.400 0.143 0.000 2.117 363 D HA -0.114 4.524 4.640 -0.003 0.000 0.198 363 D C 1.933 178.308 176.300 0.125 0.000 0.982 363 D CA 0.939 54.950 54.000 0.019 0.000 0.828 363 D CB -0.131 40.599 40.800 -0.116 0.000 0.967 363 D HN 0.172 nan 8.370 nan 0.000 0.464 364 I N 0.666 121.418 120.570 0.303 0.000 2.208 364 I HA -0.244 3.925 4.170 -0.003 0.000 0.245 364 I C 2.516 178.888 176.117 0.425 0.000 1.097 364 I CA 0.949 62.541 61.300 0.487 0.000 1.363 364 I CB -0.109 38.125 38.000 0.390 0.000 1.051 364 I HN 0.233 nan 8.210 nan 0.000 0.413 365 W N 2.203 123.585 121.300 0.137 0.000 2.355 365 W HA -0.207 4.451 4.660 -0.003 0.000 0.309 365 W C 2.169 178.698 176.519 0.016 0.000 1.206 365 W CA 1.421 58.809 57.345 0.071 0.000 1.284 365 W CB -0.400 29.076 29.460 0.027 0.000 1.145 365 W HN 0.190 nan 8.180 nan 0.000 0.502 366 N N 0.896 119.567 118.700 -0.048 0.000 2.244 366 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 366 N C 1.796 177.125 175.510 -0.301 0.000 1.016 366 N CA 1.856 54.786 53.050 -0.200 0.000 0.866 366 N CB -0.492 37.959 38.487 -0.059 0.000 0.980 366 N HN 0.313 nan 8.380 nan 0.000 0.430 367 I N -0.830 119.547 120.570 -0.322 0.000 2.400 367 I HA -0.097 4.071 4.170 -0.003 0.000 0.248 367 I C 1.073 176.785 176.117 -0.675 0.000 1.109 367 I CA 0.990 61.947 61.300 -0.572 0.000 1.425 367 I CB 0.003 37.496 38.000 -0.845 0.000 1.094 367 I HN -0.043 nan 8.210 nan 0.000 0.425 368 F N -0.694 119.171 119.950 -0.142 0.000 2.637 368 F HA 0.226 4.751 4.527 -0.003 0.000 0.284 368 F C 1.792 177.360 175.800 -0.386 0.000 1.105 368 F CA 0.236 58.112 58.000 -0.207 0.000 1.356 368 F CB 0.109 39.048 39.000 -0.102 0.000 1.096 368 F HN -0.204 nan 8.300 nan 0.000 0.616 369 L N -0.243 120.782 121.223 -0.331 0.000 2.672 369 L HA 0.194 4.532 4.340 -0.003 0.000 0.236 369 L C 0.467 176.734 176.870 -1.004 0.000 1.092 369 L CA -0.160 54.336 54.840 -0.573 0.000 0.887 369 L CB -0.237 41.596 42.059 -0.376 0.000 1.168 369 L HN -0.001 nan 8.230 nan 0.000 0.502 370 E N 0.258 119.658 120.200 -1.333 0.000 2.374 370 E HA 0.045 4.393 4.350 -0.003 0.000 0.260 370 E C 0.879 177.186 176.600 -0.488 0.000 1.101 370 E CA -0.497 55.205 56.400 -1.164 0.000 0.907 370 E CB 0.613 29.699 29.700 -1.022 0.000 1.014 370 E HN -0.190 nan 8.360 nan 0.000 0.427 371 K N 1.231 121.476 120.400 -0.258 0.000 2.108 371 K HA -0.217 4.102 4.320 -0.003 0.000 0.219 371 K C 0.204 176.715 176.600 -0.148 0.000 1.054 371 K CA 1.930 58.132 56.287 -0.141 0.000 0.945 371 K CB -0.477 31.988 32.500 -0.057 0.000 0.728 371 K HN 0.614 nan 8.250 nan 0.000 0.462 372 N N -0.155 118.452 118.700 -0.156 0.000 2.467 372 N HA 0.140 4.878 4.740 -0.003 0.000 0.278 372 N C -0.764 174.642 175.510 -0.173 0.000 1.306 372 N CA 0.011 52.979 53.050 -0.137 0.000 0.905 372 N CB 0.797 39.225 38.487 -0.098 0.000 1.236 372 N HN 0.088 nan 8.380 nan 0.000 0.509 373 A N 2.008 124.689 122.820 -0.232 0.000 2.511 373 A HA 0.199 4.517 4.320 -0.003 0.000 0.242 373 A C -0.687 176.770 177.584 -0.211 0.000 1.069 373 A CA -0.685 51.195 52.037 -0.262 0.000 0.763 373 A CB 0.476 19.282 19.000 -0.324 0.000 1.001 373 A HN 0.076 nan 8.150 nan 0.000 0.498 374 P HA -0.073 nan 4.420 nan 0.000 0.217 374 P C 0.362 177.558 177.300 -0.174 0.000 1.151 374 P CA 1.172 64.162 63.100 -0.183 0.000 0.828 374 P CB 0.097 31.686 31.700 -0.185 0.000 0.788 375 L N -0.328 120.764 121.223 -0.217 0.000 3.047 375 L HA 0.360 4.699 4.340 -0.003 0.000 0.242 375 L C 0.653 177.521 176.870 -0.003 0.000 1.315 375 L CA -1.032 53.743 54.840 -0.108 0.000 1.042 375 L CB -0.061 41.917 42.059 -0.135 0.000 1.420 375 L HN -0.182 nan 8.230 nan 0.000 0.517 376 R N 1.040 121.493 120.500 -0.078 0.000 2.537 376 R HA 0.160 4.498 4.340 -0.003 0.000 0.281 376 R C -0.877 175.384 176.300 -0.066 0.000 0.988 376 R CA 0.429 56.473 56.100 -0.094 0.000 1.077 376 R CB 0.452 30.677 30.300 -0.123 0.000 0.932 376 R HN 0.089 nan 8.270 nan 0.000 0.409 377 V N 6.146 125.979 119.914 -0.136 0.000 2.444 377 V HA 0.283 4.402 4.120 -0.003 0.000 0.294 377 V C 0.036 176.010 176.094 -0.200 0.000 1.022 377 V CA -0.800 61.388 62.300 -0.186 0.000 0.850 377 V CB 1.544 33.120 31.823 -0.413 0.000 0.992 377 V HN 0.704 nan 8.190 nan 0.000 0.426 378 K N 6.098 126.424 120.400 -0.123 0.000 2.276 378 K HA 0.646 4.964 4.320 -0.003 0.000 0.283 378 K C -0.673 175.877 176.600 -0.084 0.000 1.044 378 K CA -0.272 55.955 56.287 -0.099 0.000 0.944 378 K CB 0.876 33.339 32.500 -0.061 0.000 1.012 378 K HN 0.794 nan 8.250 nan 0.000 0.472 379 I N 0.602 121.129 120.570 -0.071 0.000 3.074 379 I HA 0.501 4.669 4.170 -0.003 0.000 0.310 379 I C -2.680 173.431 176.117 -0.010 0.000 1.153 379 I CA -3.129 58.149 61.300 -0.036 0.000 0.993 379 I CB 1.857 39.832 38.000 -0.041 0.000 1.237 379 I HN 0.416 nan 8.210 nan 0.000 0.443 380 P HA 0.033 nan 4.420 nan 0.000 0.263 380 P C -0.345 176.968 177.300 0.020 0.000 1.175 380 P CA 0.236 63.344 63.100 0.014 0.000 0.761 380 P CB 0.375 32.087 31.700 0.020 0.000 0.794 384 Q N 1.006 120.854 119.800 0.081 0.000 2.152 384 Q HA -0.117 4.221 4.340 -0.003 0.000 0.206 384 Q C 1.927 178.021 176.000 0.157 0.000 0.985 384 Q CA 2.979 58.867 55.803 0.142 0.000 0.863 384 Q CB -0.148 28.659 28.738 0.116 0.000 0.904 384 Q HN 0.646 nan 8.270 nan 0.000 0.422 385 A N 0.220 123.091 122.820 0.085 0.000 1.873 385 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 385 A C 2.059 179.644 177.584 0.002 0.000 1.186 385 A CA 1.445 53.508 52.037 0.042 0.000 0.616 385 A CB -0.598 18.419 19.000 0.028 0.000 0.823 385 A HN 0.422 nan 8.150 nan 0.000 0.442 386 E N -0.066 120.143 120.200 0.014 0.000 2.051 386 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 386 E C 2.025 178.615 176.600 -0.018 0.000 0.991 386 E CA 1.206 57.605 56.400 -0.002 0.000 0.799 386 E CB -0.312 29.398 29.700 0.015 0.000 0.748 386 E HN 0.689 nan 8.360 nan 0.000 0.449 387 I N 1.332 121.913 120.570 0.019 0.000 2.179 387 I HA -0.285 3.884 4.170 -0.003 0.000 0.242 387 I C 2.431 178.480 176.117 -0.113 0.000 1.088 387 I CA 1.349 62.663 61.300 0.024 0.000 1.357 387 I CB -0.300 37.787 38.000 0.145 0.000 1.051 387 I HN 0.069 nan 8.210 nan 0.000 0.409 388 D N 0.405 120.672 120.400 -0.222 0.000 2.092 388 D HA -0.227 4.411 4.640 -0.003 0.000 0.193 388 D C 2.262 178.247 176.300 -0.526 0.000 0.994 388 D CA 1.959 55.481 54.000 -0.796 0.000 0.828 388 D CB -0.126 40.297 40.800 -0.628 0.000 0.963 388 D HN 0.163 nan 8.370 nan 0.000 0.450 389 S N -0.674 114.865 115.700 -0.270 0.000 2.351 389 S HA -0.202 4.266 4.470 -0.003 0.000 0.220 389 S C 2.127 176.633 174.600 -0.157 0.000 1.035 389 S CA 1.637 59.727 58.200 -0.182 0.000 1.031 389 S CB -0.167 62.972 63.200 -0.101 0.000 0.928 389 S HN 0.267 nan 8.310 nan 0.000 0.433 390 R N 0.427 120.859 120.500 -0.114 0.000 2.082 390 R HA -0.019 4.319 4.340 -0.003 0.000 0.234 390 R C 2.496 178.750 176.300 -0.077 0.000 1.136 390 R CA 1.838 57.898 56.100 -0.067 0.000 0.935 390 R CB -0.738 29.546 30.300 -0.027 0.000 0.842 390 R HN 0.408 nan 8.270 nan 0.000 0.430 391 L N 0.302 121.454 121.223 -0.119 0.000 2.079 391 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 391 L C 2.844 179.629 176.870 -0.142 0.000 1.081 391 L CA 1.418 56.197 54.840 -0.101 0.000 0.752 391 L CB -0.501 41.493 42.059 -0.109 0.000 0.896 391 L HN 0.250 nan 8.230 nan 0.000 0.433 392 R N 1.057 121.399 120.500 -0.263 0.000 2.073 392 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 392 R C 1.348 177.576 176.300 -0.120 0.000 1.134 392 R CA 1.924 57.880 56.100 -0.239 0.000 0.952 392 R CB -0.213 29.906 30.300 -0.301 0.000 0.850 392 R HN 0.502 nan 8.270 nan 0.000 0.433 393 N N 0.555 119.197 118.700 -0.097 0.000 2.362 393 N HA 0.029 4.767 4.740 -0.003 0.000 0.211 393 N C -0.756 174.742 175.510 -0.021 0.000 1.170 393 N CA 0.163 53.182 53.050 -0.052 0.000 0.828 393 N CB 0.550 39.009 38.487 -0.047 0.000 1.034 393 N HN 0.077 nan 8.380 nan 0.000 0.475 394 S N 0.713 116.407 115.700 -0.009 0.000 3.491 394 S HA -0.187 4.282 4.470 -0.003 0.000 0.371 394 S C 0.100 174.724 174.600 0.041 0.000 0.980 394 S CA 0.928 59.147 58.200 0.031 0.000 1.204 394 S CB -1.075 62.143 63.200 0.030 0.000 0.915 394 S HN 0.535 nan 8.310 nan 0.000 0.482 395 E N 0.461 120.684 120.200 0.039 0.000 2.284 395 E HA 0.364 4.713 4.350 -0.003 0.000 0.255 395 E C -0.046 176.610 176.600 0.093 0.000 1.052 395 E CA -0.948 55.478 56.400 0.044 0.000 0.904 395 E CB 0.544 30.254 29.700 0.018 0.000 1.217 395 E HN 0.255 nan 8.360 nan 0.000 0.438 396 D N -0.230 120.220 120.400 0.084 0.000 2.344 396 D HA 0.190 4.828 4.640 -0.003 0.000 0.253 396 D C -0.474 175.909 176.300 0.138 0.000 1.255 396 D CA 0.052 54.127 54.000 0.125 0.000 0.894 396 D CB 0.747 41.591 40.800 0.074 0.000 1.067 396 D HN 0.430 nan 8.370 nan 0.000 0.492 397 A N 4.505 127.460 122.820 0.224 0.000 2.465 397 A HA 0.124 4.443 4.320 -0.003 0.000 0.255 397 A C 1.898 179.561 177.584 0.133 0.000 1.274 397 A CA -0.291 51.806 52.037 0.100 0.000 0.920 397 A CB 0.011 18.979 19.000 -0.053 0.000 1.033 397 A HN 0.601 nan 8.150 nan 0.000 0.516 398 R N -0.160 120.515 120.500 0.290 0.000 2.117 398 R HA -0.161 4.177 4.340 -0.003 0.000 0.243 398 R C 2.261 178.619 176.300 0.098 0.000 1.143 398 R CA 1.546 57.787 56.100 0.235 0.000 0.968 398 R CB -0.406 29.996 30.300 0.170 0.000 0.863 398 R HN 0.500 nan 8.270 nan 0.000 0.444 399 G N 0.925 109.770 108.800 0.075 0.000 2.434 399 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.214 399 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.214 399 G C 1.568 176.492 174.900 0.040 0.000 1.202 399 G CA 1.173 46.301 45.100 0.047 0.000 0.788 399 G HN 0.286 nan 8.290 nan 0.000 0.539 400 V N -0.507 119.431 119.914 0.041 0.000 2.407 400 V HA -0.042 4.076 4.120 -0.003 0.000 0.248 400 V C 2.760 178.885 176.094 0.051 0.000 1.055 400 V CA 1.463 63.789 62.300 0.043 0.000 1.049 400 V CB -0.732 31.115 31.823 0.040 0.000 0.662 400 V HN 0.300 nan 8.190 nan 0.000 0.455 401 L N -0.536 120.701 121.223 0.024 0.000 2.083 401 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 401 L C 2.868 179.731 176.870 -0.012 0.000 1.083 401 L CA 1.907 56.750 54.840 0.006 0.000 0.752 401 L CB -0.651 41.335 42.059 -0.121 0.000 0.899 401 L HN 0.540 nan 8.230 nan 0.000 0.433 402 C N 0.344 119.637 119.300 -0.011 0.000 2.429 402 C HA -0.150 4.309 4.460 -0.003 0.000 0.277 402 C C 2.626 177.629 174.990 0.023 0.000 1.262 402 C CA 0.960 59.964 59.018 -0.022 0.000 1.733 402 C CB -0.576 27.163 27.740 -0.001 0.000 2.010 402 C HN 0.499 nan 8.230 nan 0.000 0.483 403 E N 0.243 120.470 120.200 0.045 0.000 2.110 403 E HA -0.142 4.206 4.350 -0.003 0.000 0.193 403 E C 2.332 178.989 176.600 0.095 0.000 0.988 403 E CA 1.278 57.715 56.400 0.062 0.000 0.804 403 E CB -0.198 29.535 29.700 0.056 0.000 0.745 403 E HN 0.737 nan 8.360 nan 0.000 0.458 404 A N 1.129 124.028 122.820 0.132 0.000 1.898 404 A HA -0.238 4.080 4.320 -0.003 0.000 0.216 404 A C 2.038 179.809 177.584 0.312 0.000 1.181 404 A CA 1.231 53.406 52.037 0.231 0.000 0.620 404 A CB -0.414 18.816 19.000 0.383 0.000 0.819 404 A HN 0.166 nan 8.150 nan 0.000 0.442 405 Q N -0.514 119.403 119.800 0.194 0.000 2.112 405 Q HA -0.226 4.113 4.340 -0.003 0.000 0.206 405 Q C 1.940 178.083 176.000 0.238 0.000 0.987 405 Q CA 1.575 57.469 55.803 0.152 0.000 0.858 405 Q CB -0.238 28.414 28.738 -0.142 0.000 0.905 405 Q HN 0.604 nan 8.270 nan 0.000 0.420 406 E N 0.386 120.682 120.200 0.160 0.000 2.118 406 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 406 E C 1.882 178.560 176.600 0.128 0.000 0.992 406 E CA 1.258 57.740 56.400 0.136 0.000 0.804 406 E CB -0.333 29.422 29.700 0.093 0.000 0.741 406 E HN 0.397 nan 8.360 nan 0.000 0.458 407 A N 1.382 124.280 122.820 0.130 0.000 2.015 407 A HA 0.092 4.410 4.320 -0.003 0.000 0.219 407 A C 1.602 179.251 177.584 0.109 0.000 1.163 407 A CA 1.189 53.286 52.037 0.099 0.000 0.646 407 A CB -0.288 18.758 19.000 0.076 0.000 0.806 407 A HN 0.249 nan 8.150 nan 0.000 0.448 411 E N 0.427 120.667 120.200 0.067 0.000 2.107 411 E HA -0.032 4.316 4.350 -0.003 0.000 0.191 411 E C 1.700 178.362 176.600 0.104 0.000 0.982 411 E CA 1.031 57.478 56.400 0.079 0.000 0.809 411 E CB -0.068 29.674 29.700 0.070 0.000 0.756 411 E HN 0.297 nan 8.360 nan 0.000 0.459 412 I N 0.937 121.563 120.570 0.093 0.000 2.226 412 I HA -0.280 3.889 4.170 -0.003 0.000 0.245 412 I C 2.537 178.737 176.117 0.138 0.000 1.100 412 I CA 0.838 62.207 61.300 0.115 0.000 1.374 412 I CB -0.326 37.687 38.000 0.023 0.000 1.057 412 I HN 0.203 nan 8.210 nan 0.000 0.413 413 Q N 0.567 120.416 119.800 0.080 0.000 2.061 413 Q HA -0.263 4.075 4.340 -0.003 0.000 0.204 413 Q C 2.043 178.116 176.000 0.122 0.000 0.984 413 Q CA 1.614 57.460 55.803 0.071 0.000 0.846 413 Q CB -0.422 28.340 28.738 0.040 0.000 0.902 413 Q HN 0.546 nan 8.270 nan 0.000 0.421 414 E N 0.499 120.776 120.200 0.128 0.000 2.058 414 E HA -0.216 4.133 4.350 -0.003 0.000 0.194 414 E C 1.918 178.663 176.600 0.241 0.000 0.997 414 E CA 1.078 57.578 56.400 0.166 0.000 0.801 414 E CB 0.139 29.915 29.700 0.125 0.000 0.746 414 E HN 0.438 nan 8.360 nan 0.000 0.450 415 Q N 0.089 120.044 119.800 0.258 0.000 2.124 415 Q HA -0.145 4.194 4.340 -0.003 0.000 0.202 415 Q C 2.353 178.624 176.000 0.452 0.000 0.977 415 Q CA 1.162 57.191 55.803 0.377 0.000 0.850 415 Q CB -0.070 28.894 28.738 0.376 0.000 0.901 415 Q HN 0.405 nan 8.270 nan 0.000 0.429 416 I N 0.171 120.936 120.570 0.325 0.000 2.226 416 I HA -0.314 3.855 4.170 -0.003 0.000 0.245 416 I C 2.485 178.628 176.117 0.042 0.000 1.100 416 I CA 1.498 62.831 61.300 0.055 0.000 1.374 416 I CB -0.229 37.725 38.000 -0.077 0.000 1.057 416 I HN 0.304 nan 8.210 nan 0.000 0.413 417 H N 1.087 120.172 119.070 0.025 0.000 2.321 417 H HA -0.203 4.351 4.556 -0.003 0.000 0.300 417 H C 1.824 177.129 175.328 -0.039 0.000 1.087 417 H CA 2.072 58.111 56.048 -0.014 0.000 1.319 417 H CB -0.209 29.556 29.762 0.005 0.000 1.379 417 H HN 0.231 nan 8.280 nan 0.000 0.501 418 D N -0.369 119.906 120.400 -0.208 0.000 2.123 418 D HA -0.208 4.431 4.640 -0.003 0.000 0.196 418 D C 1.877 177.914 176.300 -0.439 0.000 0.992 418 D CA 1.389 55.230 54.000 -0.265 0.000 0.833 418 D CB -0.622 40.231 40.800 0.089 0.000 0.954 418 D HN 0.452 nan 8.370 nan 0.000 0.455 419 Y N 1.687 121.675 120.300 -0.521 0.000 2.242 419 Y HA -0.111 4.438 4.550 -0.003 0.000 0.291 419 Y C 2.281 177.861 175.900 -0.533 0.000 1.137 419 Y CA 1.283 58.930 58.100 -0.754 0.000 1.181 419 Y CB -0.133 38.063 38.460 -0.439 0.000 0.989 419 Y HN -0.195 nan 8.280 nan 0.000 0.527 420 R N -0.972 119.196 120.500 -0.554 0.000 2.120 420 R HA -0.116 4.223 4.340 -0.003 0.000 0.234 420 R C 2.215 178.226 176.300 -0.481 0.000 1.123 420 R CA 1.817 57.615 56.100 -0.504 0.000 0.975 420 R CB -0.561 29.583 30.300 -0.260 0.000 0.866 420 R HN 0.243 nan 8.270 nan 0.000 0.446 421 T N 0.908 115.166 114.554 -0.494 0.000 2.746 421 T HA -0.095 4.254 4.350 -0.003 0.000 0.267 421 T C 1.552 176.042 174.700 -0.350 0.000 1.039 421 T CA 1.013 62.886 62.100 -0.379 0.000 1.142 421 T CB 0.003 68.640 68.868 -0.384 0.000 0.866 421 T HN 0.119 nan 8.240 nan 0.000 0.444 422 K N 1.297 121.415 120.400 -0.469 0.000 2.103 422 K HA -0.032 4.286 4.320 -0.003 0.000 0.207 422 K C 2.429 178.799 176.600 -0.383 0.000 1.048 422 K CA 1.139 57.195 56.287 -0.386 0.000 0.930 422 K CB -0.274 31.934 32.500 -0.486 0.000 0.716 422 K HN 0.405 nan 8.250 nan 0.000 0.444 423 R N 0.111 120.258 120.500 -0.588 0.000 2.062 423 R HA -0.056 4.282 4.340 -0.003 0.000 0.231 423 R C 2.394 178.550 176.300 -0.238 0.000 1.136 423 R CA 1.639 57.480 56.100 -0.432 0.000 0.948 423 R CB -0.744 29.244 30.300 -0.521 0.000 0.845 423 R HN 0.129 nan 8.270 nan 0.000 0.430 424 T N 1.873 116.291 114.554 -0.227 0.000 2.778 424 T HA -0.089 4.259 4.350 -0.003 0.000 0.269 424 T C 1.590 176.226 174.700 -0.106 0.000 1.050 424 T CA 1.048 63.064 62.100 -0.140 0.000 1.137 424 T CB -0.071 68.720 68.868 -0.129 0.000 0.860 424 T HN 0.163 nan 8.240 nan 0.000 0.468 425 L N 0.269 121.420 121.223 -0.119 0.000 2.612 425 L HA 0.282 4.620 4.340 -0.003 0.000 0.230 425 L C 1.690 178.527 176.870 -0.055 0.000 1.140 425 L CA 0.066 54.862 54.840 -0.074 0.000 0.896 425 L CB -0.430 41.590 42.059 -0.065 0.000 1.065 425 L HN 0.411 nan 8.230 nan 0.000 0.447 426 G N 0.773 109.532 108.800 -0.068 0.000 2.221 426 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.265 426 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.265 426 G C 0.505 175.392 174.900 -0.021 0.000 1.041 426 G CA 0.229 45.303 45.100 -0.043 0.000 0.807 426 G HN 0.396 nan 8.290 nan 0.000 0.502 427 L N -0.207 121.006 121.223 -0.017 0.000 2.728 427 L HA 0.298 4.636 4.340 -0.003 0.000 0.238 427 L C 2.578 179.536 176.870 0.147 0.000 1.143 427 L CA 0.460 55.334 54.840 0.057 0.000 0.937 427 L CB 0.036 42.164 42.059 0.114 0.000 1.225 427 L HN 0.269 nan 8.230 nan 0.000 0.507 428 G N 0.730 109.577 108.800 0.079 0.000 2.450 428 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.220 428 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.220 428 G C 1.779 176.792 174.900 0.188 0.000 1.130 428 G CA 1.170 46.372 45.100 0.170 0.000 0.760 428 G HN 0.498 nan 8.290 nan 0.000 0.557 429 S N 0.460 116.206 115.700 0.077 0.000 2.419 429 S HA 0.035 4.503 4.470 -0.003 0.000 0.233 429 S C 2.230 176.815 174.600 -0.024 0.000 1.016 429 S CA 0.786 59.006 58.200 0.034 0.000 0.974 429 S CB -0.323 62.881 63.200 0.007 0.000 0.786 429 S HN 0.313 nan 8.310 nan 0.000 0.492 430 L N -0.888 120.266 121.223 -0.115 0.000 2.362 430 L HA 0.053 4.392 4.340 -0.003 0.000 0.219 430 L C 1.029 177.564 176.870 -0.558 0.000 1.134 430 L CA 0.973 55.582 54.840 -0.386 0.000 0.807 430 L CB -0.449 41.238 42.059 -0.621 0.000 0.927 430 L HN 0.406 nan 8.230 nan 0.000 0.447 431 Y N -1.137 119.221 120.300 0.097 0.000 2.696 431 Y HA 0.390 4.938 4.550 -0.003 0.000 0.260 431 Y C 1.453 177.386 175.900 0.055 0.000 1.165 431 Y CA 0.156 58.309 58.100 0.088 0.000 1.189 431 Y CB 0.749 39.295 38.460 0.144 0.000 1.180 431 Y HN 0.116 nan 8.280 nan 0.000 0.538 432 G N 0.077 108.953 108.800 0.127 0.000 2.175 432 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.244 432 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.244 432 G C 0.946 175.903 174.900 0.095 0.000 0.982 432 G CA 0.318 45.472 45.100 0.089 0.000 0.641 432 G HN 0.446 nan 8.290 nan 0.000 0.527 433 E N -0.011 120.269 120.200 0.132 0.000 2.333 433 E HA -0.110 4.239 4.350 -0.003 0.000 0.198 433 E C 2.168 178.811 176.600 0.072 0.000 1.007 433 E CA 0.860 57.333 56.400 0.122 0.000 0.845 433 E CB -0.098 29.688 29.700 0.144 0.000 0.766 433 E HN 0.510 nan 8.360 nan 0.000 0.507 434 N N 1.412 120.143 118.700 0.052 0.000 2.120 434 N HA -0.133 4.606 4.740 -0.003 0.000 0.188 434 N C 1.238 176.764 175.510 0.027 0.000 1.024 434 N CA 1.045 54.115 53.050 0.033 0.000 0.852 434 N CB -0.245 38.256 38.487 0.022 0.000 1.003 434 N HN 0.160 nan 8.380 nan 0.000 0.424 435 D N 0.497 120.911 120.400 0.024 0.000 2.265 435 D HA -0.104 4.534 4.640 -0.003 0.000 0.208 435 D C 1.830 178.133 176.300 0.005 0.000 0.977 435 D CA 0.366 54.375 54.000 0.014 0.000 0.871 435 D CB -0.143 40.665 40.800 0.013 0.000 0.925 435 D HN 0.324 nan 8.370 nan 0.000 0.485 436 L N 0.254 121.477 121.223 -0.001 0.000 2.201 436 L HA -0.092 4.247 4.340 -0.003 0.000 0.212 436 L C 2.393 179.270 176.870 0.012 0.000 1.105 436 L CA 0.393 55.214 54.840 -0.031 0.000 0.775 436 L CB -0.281 41.744 42.059 -0.057 0.000 0.913 436 L HN 0.052 nan 8.230 nan 0.000 0.440 437 L N -0.568 120.669 121.223 0.024 0.000 2.141 437 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 437 L C 1.806 178.690 176.870 0.024 0.000 1.094 437 L CA 1.006 55.864 54.840 0.029 0.000 0.763 437 L CB -0.555 41.520 42.059 0.026 0.000 0.908 437 L HN 0.210 nan 8.230 nan 0.000 0.437 438 D N 0.011 120.423 120.400 0.019 0.000 2.310 438 D HA -0.002 4.637 4.640 -0.003 0.000 0.212 438 D C 0.801 177.113 176.300 0.021 0.000 0.965 438 D CA 0.502 54.513 54.000 0.017 0.000 0.879 438 D CB -0.070 40.738 40.800 0.014 0.000 0.921 438 D HN 0.150 nan 8.370 nan 0.000 0.510 439 L N 1.276 122.515 121.223 0.027 0.000 2.499 439 L HA 0.062 4.400 4.340 -0.003 0.000 0.273 439 L C 0.005 176.894 176.870 0.032 0.000 1.195 439 L CA 0.232 55.094 54.840 0.036 0.000 0.882 439 L CB 0.331 42.428 42.059 0.063 0.000 1.133 439 L HN 0.053 nan 8.230 nan 0.000 0.483 440 D N 0.792 121.207 120.400 0.025 0.000 2.938 440 D HA 0.263 4.902 4.640 -0.003 0.000 0.369 440 D C 0.966 177.274 176.300 0.014 0.000 1.301 440 D CA 0.048 54.059 54.000 0.018 0.000 0.805 440 D CB 0.844 41.653 40.800 0.014 0.000 1.161 440 D HN 0.654 nan 8.370 nan 0.000 0.474 441 G N 0.662 109.471 108.800 0.016 0.000 2.413 441 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.259 441 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.259 441 G C 0.254 175.157 174.900 0.005 0.000 1.003 441 G CA 0.635 45.740 45.100 0.008 0.000 0.629 441 G HN 0.661 nan 8.290 nan 0.000 0.548 442 D N 1.501 121.906 120.400 0.007 0.000 2.358 442 D HA 0.402 5.040 4.640 -0.003 0.000 0.258 442 D C -0.365 175.937 176.300 0.005 0.000 1.223 442 D CA -2.010 51.993 54.000 0.004 0.000 0.886 442 D CB 0.978 41.780 40.800 0.004 0.000 1.120 442 D HN 0.140 nan 8.370 nan 0.000 0.482 443 P HA -0.179 nan 4.420 nan 0.000 0.217 443 P C 1.490 178.790 177.300 0.000 0.000 1.148 443 P CA 0.521 63.621 63.100 -0.001 0.000 0.834 443 P CB 0.157 31.852 31.700 -0.008 0.000 0.783 444 L N -0.612 120.610 121.223 -0.001 0.000 2.083 444 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 444 L C 2.431 179.304 176.870 0.004 0.000 1.083 444 L CA 1.897 56.737 54.840 -0.001 0.000 0.752 444 L CB -0.794 41.265 42.059 -0.001 0.000 0.899 444 L HN -0.257 nan 8.230 nan 0.000 0.433 445 R N 0.138 120.642 120.500 0.007 0.000 2.066 445 R HA -0.181 4.158 4.340 -0.003 0.000 0.232 445 R C 2.336 178.646 176.300 0.016 0.000 1.131 445 R CA 1.942 58.049 56.100 0.011 0.000 0.955 445 R CB -0.561 29.747 30.300 0.014 0.000 0.851 445 R HN 0.609 nan 8.270 nan 0.000 0.432 446 E N -0.262 119.951 120.200 0.020 0.000 2.153 446 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 446 E C 1.972 178.587 176.600 0.025 0.000 0.988 446 E CA 1.310 57.729 56.400 0.031 0.000 0.811 446 E CB -0.064 29.657 29.700 0.035 0.000 0.746 446 E HN 0.290 nan 8.360 nan 0.000 0.466 447 R N 0.285 120.794 120.500 0.014 0.000 2.092 447 R HA -0.137 4.201 4.340 -0.003 0.000 0.231 447 R C 2.211 178.517 176.300 0.010 0.000 1.119 447 R CA 1.697 57.802 56.100 0.009 0.000 0.970 447 R CB -0.031 30.269 30.300 -0.001 0.000 0.864 447 R HN 0.202 nan 8.270 nan 0.000 0.440 448 Q N -0.244 119.562 119.800 0.009 0.000 2.119 448 Q HA -0.088 4.250 4.340 -0.003 0.000 0.201 448 Q C 2.133 178.140 176.000 0.011 0.000 0.972 448 Q CA 1.649 57.458 55.803 0.009 0.000 0.847 448 Q CB 0.178 28.921 28.738 0.007 0.000 0.903 448 Q HN 0.215 nan 8.270 nan 0.000 0.433 449 V N 0.760 120.683 119.914 0.014 0.000 2.379 449 V HA -0.223 3.896 4.120 -0.003 0.000 0.245 449 V C 2.231 178.335 176.094 0.016 0.000 1.044 449 V CA 1.694 64.002 62.300 0.013 0.000 1.036 449 V CB -0.872 30.958 31.823 0.012 0.000 0.664 449 V HN 0.370 nan 8.190 nan 0.000 0.453 450 A N -0.580 122.254 122.820 0.024 0.000 1.902 450 A HA -0.272 4.047 4.320 -0.003 0.000 0.217 450 A C 2.265 179.862 177.584 0.022 0.000 1.181 450 A CA 1.997 54.053 52.037 0.031 0.000 0.623 450 A CB -0.511 18.514 19.000 0.043 0.000 0.818 450 A HN 0.588 nan 8.150 nan 0.000 0.443 451 E N -0.355 119.854 120.200 0.016 0.000 2.085 451 E HA -0.245 4.103 4.350 -0.003 0.000 0.194 451 E C 2.083 178.688 176.600 0.009 0.000 0.994 451 E CA 1.508 57.915 56.400 0.011 0.000 0.801 451 E CB -0.118 29.587 29.700 0.008 0.000 0.743 451 E HN 0.640 nan 8.360 nan 0.000 0.453 452 K N 0.002 120.408 120.400 0.009 0.000 2.147 452 K HA -0.200 4.119 4.320 -0.003 0.000 0.205 452 K C 2.122 178.725 176.600 0.004 0.000 1.049 452 K CA 1.301 57.592 56.287 0.006 0.000 0.936 452 K CB 0.168 32.672 32.500 0.008 0.000 0.722 452 K HN 0.042 nan 8.250 nan 0.000 0.446 453 Q N 0.536 120.339 119.800 0.005 0.000 2.083 453 Q HA -0.134 4.204 4.340 -0.003 0.000 0.198 453 Q C 2.103 178.091 176.000 -0.020 0.000 0.969 453 Q CA 0.815 56.615 55.803 -0.004 0.000 0.838 453 Q CB -0.478 28.261 28.738 0.001 0.000 0.900 453 Q HN 0.273 nan 8.270 nan 0.000 0.436 454 L N 0.953 122.170 121.223 -0.009 0.000 2.083 454 L HA -0.058 4.280 4.340 -0.003 0.000 0.209 454 L C 2.072 178.942 176.870 -0.000 0.000 1.083 454 L CA 2.056 56.892 54.840 -0.008 0.000 0.752 454 L CB -0.997 41.069 42.059 0.012 0.000 0.899 454 L HN 0.137 nan 8.230 nan 0.000 0.433 455 A N -0.559 122.263 122.820 0.002 0.000 1.902 455 A HA -0.072 4.246 4.320 -0.003 0.000 0.217 455 A C 2.439 180.023 177.584 0.000 0.000 1.181 455 A CA 1.741 53.780 52.037 0.004 0.000 0.623 455 A CB -1.089 17.913 19.000 0.003 0.000 0.818 455 A HN 0.562 nan 8.150 nan 0.000 0.443 456 A N -0.520 122.297 122.820 -0.005 0.000 1.969 456 A HA 0.048 4.366 4.320 -0.003 0.000 0.218 456 A C 2.124 179.702 177.584 -0.009 0.000 1.169 456 A CA 1.330 53.362 52.037 -0.008 0.000 0.635 456 A CB -0.510 18.487 19.000 -0.005 0.000 0.810 456 A HN 0.455 nan 8.150 nan 0.000 0.445 457 L N -0.708 120.501 121.223 -0.023 0.000 2.093 457 L HA -0.090 4.248 4.340 -0.003 0.000 0.208 457 L C 2.774 179.690 176.870 0.077 0.000 1.085 457 L CA 1.010 55.843 54.840 -0.013 0.000 0.755 457 L CB -0.552 41.415 42.059 -0.152 0.000 0.904 457 L HN 0.477 nan 8.230 nan 0.000 0.435 458 G N -0.751 108.077 108.800 0.046 0.000 2.408 458 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.217 458 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.217 458 G C 1.179 176.079 174.900 0.000 0.000 1.150 458 G CA 0.694 45.820 45.100 0.043 0.000 0.776 458 G HN 0.270 nan 8.290 nan 0.000 0.542 459 D N 0.640 121.032 120.400 -0.013 0.000 2.117 459 D HA -0.056 4.582 4.640 -0.003 0.000 0.197 459 D C 2.571 178.819 176.300 -0.088 0.000 0.987 459 D CA 0.418 54.395 54.000 -0.038 0.000 0.829 459 D CB -0.113 40.670 40.800 -0.027 0.000 0.961 459 D HN 0.355 nan 8.370 nan 0.000 0.460 460 I N 0.634 121.152 120.570 -0.086 0.000 2.179 460 I HA -0.242 3.926 4.170 -0.003 0.000 0.242 460 I C 2.364 178.187 176.117 -0.489 0.000 1.088 460 I CA 0.761 61.942 61.300 -0.199 0.000 1.357 460 I CB -0.181 37.796 38.000 -0.038 0.000 1.051 460 I HN -0.017 nan 8.210 nan 0.000 0.409 461 L N 0.473 121.532 121.223 -0.274 0.000 2.141 461 L HA -0.165 4.174 4.340 -0.003 0.000 0.209 461 L C 2.780 179.519 176.870 -0.217 0.000 1.094 461 L CA 1.390 56.053 54.840 -0.296 0.000 0.763 461 L CB -0.697 41.343 42.059 -0.033 0.000 0.908 461 L HN 0.372 nan 8.230 nan 0.000 0.437 462 S N 0.322 115.937 115.700 -0.142 0.000 2.419 462 S HA -0.175 4.294 4.470 -0.003 0.000 0.235 462 S C 1.928 176.487 174.600 -0.068 0.000 1.019 462 S CA 0.970 59.126 58.200 -0.073 0.000 0.982 462 S CB -0.311 62.860 63.200 -0.049 0.000 0.789 462 S HN 0.374 nan 8.310 nan 0.000 0.490 463 A N -0.298 122.438 122.820 -0.142 0.000 2.218 463 A HA 0.366 4.685 4.320 -0.003 0.000 0.209 463 A C 0.583 178.254 177.584 0.146 0.000 1.168 463 A CA -0.398 51.615 52.037 -0.039 0.000 0.804 463 A CB -0.301 18.662 19.000 -0.061 0.000 0.834 463 A HN 0.669 nan 8.150 nan 0.000 0.482 464 Y N -0.726 119.565 120.300 -0.016 0.000 2.354 464 Y HA 0.483 5.032 4.550 -0.003 0.000 0.322 464 Y C 1.074 176.954 175.900 -0.035 0.000 1.253 464 Y CA -1.097 56.982 58.100 -0.035 0.000 1.272 464 Y CB 0.887 39.310 38.460 -0.062 0.000 1.255 464 Y HN 0.190 nan 8.280 nan 0.000 0.500 465 A N 0.956 123.846 122.820 0.117 0.000 2.531 465 A HA 0.280 4.599 4.320 -0.003 0.000 0.236 465 A C 1.216 178.820 177.584 0.033 0.000 1.062 465 A CA 0.354 52.414 52.037 0.039 0.000 0.760 465 A CB -0.023 18.969 19.000 -0.012 0.000 0.995 465 A HN 1.003 nan 8.150 nan 0.000 0.501 466 A N 1.935 124.764 122.820 0.016 0.000 1.917 466 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 466 A C 1.477 179.054 177.584 -0.013 0.000 1.182 466 A CA 2.106 54.148 52.037 0.007 0.000 0.633 466 A CB -0.713 18.288 19.000 0.001 0.000 0.819 466 A HN 0.967 nan 8.150 nan 0.000 0.448 467 D N -1.978 118.405 120.400 -0.030 0.000 2.371 467 D HA -0.061 4.578 4.640 -0.003 0.000 0.234 467 D C 1.533 177.791 176.300 -0.070 0.000 1.049 467 D CA 0.481 54.449 54.000 -0.054 0.000 0.907 467 D CB -0.070 40.694 40.800 -0.061 0.000 0.891 467 D HN 0.327 nan 8.370 nan 0.000 0.531 468 R N -0.309 120.160 120.500 -0.051 0.000 2.302 468 R HA 0.119 4.458 4.340 -0.003 0.000 0.187 468 R C 2.229 178.509 176.300 -0.034 0.000 0.904 468 R CA 1.131 57.190 56.100 -0.067 0.000 1.105 468 R CB -0.646 29.600 30.300 -0.091 0.000 1.239 468 R HN 0.310 nan 8.270 nan 0.000 0.620 469 S N 1.114 116.830 115.700 0.026 0.000 2.383 469 S HA -0.013 4.455 4.470 -0.003 0.000 0.227 469 S C 2.127 176.743 174.600 0.026 0.000 1.026 469 S CA 1.071 59.293 58.200 0.037 0.000 0.981 469 S CB -0.176 63.059 63.200 0.058 0.000 0.818 469 S HN 0.261 nan 8.310 nan 0.000 0.472 470 A N 3.648 126.480 122.820 0.020 0.000 1.845 470 A HA 0.160 4.478 4.320 -0.003 0.000 0.215 470 A C -0.696 176.922 177.584 0.056 0.000 1.195 470 A CA 0.841 52.901 52.037 0.038 0.000 0.616 470 A CB -1.807 17.200 19.000 0.012 0.000 0.832 470 A HN 0.597 nan 8.150 nan 0.000 0.443 474 F N 1.998 122.001 119.950 0.087 0.000 2.102 474 F HA 0.078 4.603 4.527 -0.002 0.000 0.298 474 F C 2.087 177.979 175.800 0.153 0.000 1.105 474 F CA 2.445 60.503 58.000 0.097 0.000 1.239 474 F CB -0.297 38.739 39.000 0.060 0.000 0.991 474 F HN 0.104 nan 8.300 nan 0.000 0.474 475 A N 0.416 123.488 122.820 0.419 0.000 1.877 475 A HA -0.182 4.137 4.320 -0.003 0.000 0.216 475 A C 2.097 179.840 177.584 0.264 0.000 1.186 475 A CA 1.765 54.047 52.037 0.410 0.000 0.620 475 A CB -1.351 17.995 19.000 0.577 0.000 0.822 475 A HN 0.517 nan 8.150 nan 0.000 0.443 476 L N 0.607 121.998 121.223 0.281 0.000 1.989 476 L HA -0.200 4.139 4.340 -0.003 0.000 0.211 476 L C 1.840 178.808 176.870 0.163 0.000 1.071 476 L CA 2.419 57.413 54.840 0.256 0.000 0.749 476 L CB -0.821 41.425 42.059 0.311 0.000 0.890 476 L HN 0.368 nan 8.230 nan 0.000 0.431 477 N N -1.126 117.622 118.700 0.079 0.000 2.244 477 N HA -0.133 4.606 4.740 -0.003 0.000 0.183 477 N C 1.689 177.171 175.510 -0.047 0.000 1.016 477 N CA 1.621 54.675 53.050 0.006 0.000 0.866 477 N CB -0.424 38.042 38.487 -0.036 0.000 0.980 477 N HN 0.441 nan 8.380 nan 0.000 0.430 478 T N 0.494 114.976 114.554 -0.120 0.000 2.720 478 T HA -0.151 4.197 4.350 -0.003 0.000 0.268 478 T C 0.975 175.696 174.700 0.035 0.000 1.037 478 T CA 1.003 63.029 62.100 -0.125 0.000 1.144 478 T CB -0.258 68.519 68.868 -0.152 0.000 0.864 478 T HN 0.231 nan 8.240 nan 0.000 0.444 482 H N 1.778 120.747 119.070 -0.167 0.000 2.422 482 H HA 0.165 4.720 4.556 -0.003 0.000 0.298 482 H C 1.482 176.663 175.328 -0.245 0.000 1.098 482 H CA 1.681 57.609 56.048 -0.201 0.000 1.315 482 H CB -0.248 29.373 29.762 -0.235 0.000 1.382 482 H HN 0.478 nan 8.280 nan 0.000 0.523 483 A N -0.008 122.617 122.820 -0.326 0.000 2.276 483 A HA 0.271 4.589 4.320 -0.003 0.000 0.212 483 A C 1.702 179.169 177.584 -0.195 0.000 1.230 483 A CA 0.758 52.602 52.037 -0.322 0.000 0.844 483 A CB -0.699 18.142 19.000 -0.265 0.000 0.860 483 A HN 0.654 nan 8.150 nan 0.000 0.486 484 G N -0.528 108.169 108.800 -0.172 0.000 2.198 484 G HA2 -0.184 3.775 3.960 -0.003 0.000 0.257 484 G HA3 -0.184 3.775 3.960 -0.003 0.000 0.257 484 G C -0.177 174.685 174.900 -0.064 0.000 1.042 484 G CA 0.404 45.438 45.100 -0.110 0.000 0.791 484 G HN 0.407 nan 8.290 nan 0.000 0.502 485 I N -0.160 120.380 120.570 -0.050 0.000 2.447 485 I HA 0.583 4.752 4.170 -0.003 0.000 0.287 485 I C 0.365 176.476 176.117 -0.011 0.000 1.023 485 I CA -0.547 60.741 61.300 -0.019 0.000 1.083 485 I CB 1.737 39.738 38.000 0.002 0.000 1.245 485 I HN 0.173 nan 8.210 nan 0.000 0.434 486 R N 3.741 124.237 120.500 -0.007 0.000 2.698 486 R HA 0.567 4.906 4.340 -0.003 0.000 0.275 486 R C -0.926 175.375 176.300 0.002 0.000 1.001 486 R CA -0.935 55.164 56.100 -0.003 0.000 0.896 486 R CB 2.702 32.997 30.300 -0.009 0.000 1.218 486 R HN 0.247 nan 8.270 nan 0.000 0.462 487 L N 0.000 121.227 121.223 0.006 0.000 2.949 487 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 487 L CA 0.000 54.844 54.840 0.007 0.000 0.813 487 L CB 0.000 42.066 42.059 0.012 0.000 0.961 487 L HN 0.000 nan 8.230 nan 0.000 0.502