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 3pm8_1_B DATA FIRST_RESID 333 DATA SEQUENCE QGHVELSSTL LKNLKNFKKE NELKKIALTI IAKHLCDVEI NNLRNIFIAL DATA SEQUENCE DVDNSGTLSS QEILDGLKKI XXXXXPPDIH QVLRDIDSNA SGQIHYTDFL DATA SEQUENCE AATIDKQTYL KKEVCLIPFK FFDIDGNGKI SVEELKRIFG RDDIXNPLID DATA SEQUENCE KAIDSLLQEV DLNGDGEIDF HEFMLMMSKK 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 333 Q HA 0.000 nan 4.340 nan 0.000 0.214 333 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 333 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 333 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 334 G N 0.782 109.563 108.800 -0.032 0.000 2.554 334 G HA2 -0.130 3.834 3.960 0.007 0.000 0.253 334 G HA3 -0.130 3.834 3.960 0.007 0.000 0.253 334 G C -0.132 174.691 174.900 -0.128 0.000 1.172 334 G CA 0.029 45.106 45.100 -0.038 0.000 0.950 334 G HN 1.623 nan 8.290 nan 0.000 0.557 335 H N 1.279 120.350 119.070 0.003 0.000 2.705 335 H HA 0.485 5.041 4.556 0.000 0.000 0.291 335 H C 0.519 175.849 175.328 0.003 0.000 1.085 335 H CA 0.439 56.489 56.048 0.003 0.000 1.357 335 H CB 0.852 30.616 29.762 0.003 0.000 1.419 335 H HN 0.832 nan 8.280 nan 0.000 0.462 336 V N 0.762 120.710 119.914 0.057 0.000 3.126 336 V HA 0.491 4.615 4.120 0.007 0.000 0.314 336 V C -0.180 175.934 176.094 0.034 0.000 1.138 336 V CA -1.158 61.166 62.300 0.039 0.000 1.034 336 V CB 2.851 34.682 31.823 0.013 0.000 1.075 336 V HN 0.637 nan 8.190 nan 0.000 0.442 337 E N 0.768 120.983 120.200 0.026 0.000 2.165 337 E HA 0.583 4.937 4.350 0.007 0.000 0.266 337 E C -1.583 175.025 176.600 0.013 0.000 0.889 337 E CA -0.689 55.724 56.400 0.021 0.000 0.756 337 E CB 1.859 31.572 29.700 0.022 0.000 1.131 337 E HN 0.759 nan 8.360 nan 0.000 0.411 338 L N 4.454 125.683 121.223 0.011 0.000 2.506 338 L HA 0.211 4.555 4.340 0.007 0.000 0.247 338 L C 0.027 176.903 176.870 0.010 0.000 1.141 338 L CA -0.475 54.370 54.840 0.008 0.000 0.973 338 L CB 0.915 42.977 42.059 0.006 0.000 1.319 338 L HN 0.466 nan 8.230 nan 0.000 0.455 339 S N -0.044 115.662 115.700 0.010 0.000 2.560 339 S HA 0.145 4.620 4.470 0.007 0.000 0.284 339 S C 0.350 174.955 174.600 0.010 0.000 1.327 339 S CA -0.544 57.662 58.200 0.010 0.000 1.055 339 S CB 1.479 64.685 63.200 0.009 0.000 0.868 339 S HN 0.438 nan 8.310 nan 0.000 0.506 340 S N 2.360 118.066 115.700 0.011 0.000 2.439 340 S HA 0.223 4.698 4.470 0.007 0.000 0.282 340 S C 1.213 175.818 174.600 0.009 0.000 1.170 340 S CA -0.575 57.633 58.200 0.012 0.000 1.054 340 S CB 0.019 63.228 63.200 0.016 0.000 0.956 340 S HN 0.775 nan 8.310 nan 0.000 0.490 341 T N 6.039 120.597 114.554 0.007 0.000 2.746 341 T HA -0.115 4.239 4.350 0.007 0.000 0.267 341 T C 1.766 176.465 174.700 -0.002 0.000 1.039 341 T CA 1.532 63.633 62.100 0.002 0.000 1.142 341 T CB -0.404 68.464 68.868 -0.000 0.000 0.866 341 T HN 0.683 nan 8.240 nan 0.000 0.444 342 L N 0.553 121.775 121.223 -0.003 0.000 1.989 342 L HA -0.084 4.260 4.340 0.007 0.000 0.211 342 L C 2.268 179.118 176.870 -0.033 0.000 1.071 342 L CA 1.555 56.380 54.840 -0.026 0.000 0.749 342 L CB -0.314 41.753 42.059 0.012 0.000 0.890 342 L HN 0.262 nan 8.230 nan 0.000 0.431 343 L N -0.136 121.086 121.223 -0.002 0.000 2.093 343 L HA -0.239 4.105 4.340 0.007 0.000 0.208 343 L C 2.711 179.584 176.870 0.005 0.000 1.085 343 L CA 1.540 56.382 54.840 0.003 0.000 0.755 343 L CB -0.654 41.412 42.059 0.012 0.000 0.904 343 L HN 0.350 nan 8.230 nan 0.000 0.435 344 K N 0.466 120.870 120.400 0.007 0.000 2.009 344 K HA -0.221 4.104 4.320 0.007 0.000 0.210 344 K C 1.916 178.530 176.600 0.023 0.000 1.049 344 K CA 1.875 58.171 56.287 0.015 0.000 0.929 344 K CB -0.045 32.462 32.500 0.013 0.000 0.714 344 K HN 0.292 nan 8.250 nan 0.000 0.440 345 N N 1.207 119.917 118.700 0.017 0.000 2.106 345 N HA -0.172 4.572 4.740 0.007 0.000 0.188 345 N C 1.866 177.398 175.510 0.037 0.000 1.029 345 N CA 1.047 54.120 53.050 0.037 0.000 0.848 345 N CB -0.479 38.023 38.487 0.026 0.000 1.007 345 N HN 0.171 nan 8.380 nan 0.000 0.423 346 L N 2.160 123.369 121.223 -0.023 0.000 2.013 346 L HA -0.196 4.149 4.340 0.007 0.000 0.212 346 L C 2.141 179.040 176.870 0.048 0.000 1.073 346 L CA 1.761 56.581 54.840 -0.034 0.000 0.753 346 L CB -0.597 41.419 42.059 -0.072 0.000 0.890 346 L HN -0.078 nan 8.230 nan 0.000 0.432 347 K N -0.554 119.873 120.400 0.045 0.000 2.148 347 K HA -0.027 4.297 4.320 0.007 0.000 0.204 347 K C 1.927 178.570 176.600 0.072 0.000 1.050 347 K CA 1.208 57.529 56.287 0.056 0.000 0.942 347 K CB -0.934 31.589 32.500 0.038 0.000 0.724 347 K HN 0.556 nan 8.250 nan 0.000 0.446 348 N N -0.135 118.611 118.700 0.077 0.000 2.300 348 N HA 0.053 4.797 4.740 0.007 0.000 0.179 348 N C 1.375 176.938 175.510 0.088 0.000 1.016 348 N CA 0.638 53.729 53.050 0.069 0.000 0.876 348 N CB -0.403 38.118 38.487 0.058 0.000 0.979 348 N HN 0.265 nan 8.380 nan 0.000 0.432 349 F N 2.720 122.667 119.950 -0.006 0.000 2.045 349 F HA -0.365 4.166 4.527 0.007 0.000 0.297 349 F C 2.529 178.331 175.800 0.003 0.000 1.114 349 F CA 2.883 60.879 58.000 -0.008 0.000 1.207 349 F CB -0.633 38.356 39.000 -0.019 0.000 0.964 349 F HN 0.110 nan 8.300 nan 0.000 0.486 350 K N 0.162 120.624 120.400 0.103 0.000 2.113 350 K HA -0.189 4.136 4.320 0.007 0.000 0.208 350 K C 2.066 178.613 176.600 -0.089 0.000 1.047 350 K CA 2.428 58.722 56.287 0.012 0.000 0.928 350 K CB -1.943 30.613 32.500 0.093 0.000 0.716 350 K HN 0.554 nan 8.250 nan 0.000 0.446 351 K N 1.708 122.068 120.400 -0.067 0.000 2.418 351 K HA 0.076 4.400 4.320 0.007 0.000 0.195 351 K C 0.963 177.500 176.600 -0.105 0.000 1.035 351 K CA 0.586 56.833 56.287 -0.066 0.000 1.003 351 K CB -0.118 32.365 32.500 -0.028 0.000 0.793 351 K HN 0.668 nan 8.250 nan 0.000 0.494 352 E N 1.764 121.858 120.200 -0.176 0.000 2.408 352 E HA 0.039 4.394 4.350 0.007 0.000 0.259 352 E C -0.073 176.422 176.600 -0.174 0.000 1.110 352 E CA -0.231 56.059 56.400 -0.183 0.000 0.929 352 E CB 0.507 30.050 29.700 -0.263 0.000 0.971 352 E HN 0.716 nan 8.360 nan 0.000 0.438 353 N N 0.855 119.481 118.700 -0.122 0.000 2.371 353 N HA -0.081 4.664 4.740 0.007 0.000 0.243 353 N C 0.582 176.040 175.510 -0.087 0.000 1.287 353 N CA -0.058 52.935 53.050 -0.095 0.000 0.911 353 N CB 0.596 39.045 38.487 -0.063 0.000 1.142 353 N HN 0.210 nan 8.380 nan 0.000 0.451 354 E N -0.202 119.966 120.200 -0.053 0.000 2.150 354 E HA -0.121 4.233 4.350 0.007 0.000 0.193 354 E C 1.492 178.245 176.600 0.256 0.000 0.985 354 E CA 0.553 56.981 56.400 0.046 0.000 0.814 354 E CB -0.354 29.302 29.700 -0.075 0.000 0.752 354 E HN 0.654 nan 8.360 nan 0.000 0.466 355 L N 1.470 122.838 121.223 0.242 0.000 2.072 355 L HA -0.088 4.256 4.340 0.007 0.000 0.205 355 L C 2.298 179.260 176.870 0.153 0.000 1.079 355 L CA 1.758 56.745 54.840 0.244 0.000 0.752 355 L CB -0.328 41.857 42.059 0.209 0.000 0.906 355 L HN -0.071 nan 8.230 nan 0.000 0.436 356 K N -0.457 119.965 120.400 0.037 0.000 2.057 356 K HA -0.219 4.106 4.320 0.007 0.000 0.207 356 K C 2.133 178.717 176.600 -0.026 0.000 1.049 356 K CA 1.581 57.842 56.287 -0.043 0.000 0.931 356 K CB -0.025 32.407 32.500 -0.113 0.000 0.714 356 K HN 0.253 nan 8.250 nan 0.000 0.440 357 K N 0.419 120.770 120.400 -0.082 0.000 2.057 357 K HA -0.099 4.226 4.320 0.007 0.000 0.207 357 K C 2.045 178.750 176.600 0.175 0.000 1.049 357 K CA 1.672 57.890 56.287 -0.116 0.000 0.931 357 K CB -0.083 32.216 32.500 -0.335 0.000 0.714 357 K HN 0.183 nan 8.250 nan 0.000 0.440 358 I N 0.502 121.183 120.570 0.186 0.000 2.286 358 I HA -0.226 3.949 4.170 0.007 0.000 0.245 358 I C 2.402 178.702 176.117 0.305 0.000 1.104 358 I CA 0.833 62.276 61.300 0.238 0.000 1.397 358 I CB -0.289 37.810 38.000 0.166 0.000 1.072 358 I HN 0.155 nan 8.210 nan 0.000 0.417 359 A N 0.973 124.017 122.820 0.374 0.000 1.908 359 A HA -0.178 4.146 4.320 0.007 0.000 0.218 359 A C 2.286 179.939 177.584 0.114 0.000 1.181 359 A CA 1.453 53.697 52.037 0.345 0.000 0.627 359 A CB -0.845 18.412 19.000 0.428 0.000 0.818 359 A HN 0.381 nan 8.150 nan 0.000 0.445 360 L N -0.753 120.498 121.223 0.046 0.000 2.093 360 L HA -0.149 4.195 4.340 0.007 0.000 0.208 360 L C 2.760 179.645 176.870 0.026 0.000 1.085 360 L CA 1.674 56.487 54.840 -0.046 0.000 0.755 360 L CB -0.729 41.344 42.059 0.022 0.000 0.904 360 L HN 0.374 nan 8.230 nan 0.000 0.435 361 T N 0.045 114.665 114.554 0.109 0.000 2.737 361 T HA -0.127 4.228 4.350 0.007 0.000 0.265 361 T C 1.909 176.639 174.700 0.049 0.000 1.038 361 T CA 1.242 63.386 62.100 0.073 0.000 1.144 361 T CB -0.170 68.772 68.868 0.123 0.000 0.866 361 T HN 0.173 nan 8.240 nan 0.000 0.434 362 I N 0.603 121.212 120.570 0.065 0.000 2.163 362 I HA -0.152 4.023 4.170 0.007 0.000 0.243 362 I C 2.267 178.453 176.117 0.115 0.000 1.085 362 I CA 1.345 62.678 61.300 0.054 0.000 1.347 362 I CB -0.404 37.566 38.000 -0.051 0.000 1.044 362 I HN 0.198 nan 8.210 nan 0.000 0.408 363 I N 0.713 121.307 120.570 0.040 0.000 2.163 363 I HA -0.326 3.849 4.170 0.007 0.000 0.243 363 I C 2.790 178.941 176.117 0.058 0.000 1.085 363 I CA 1.510 62.834 61.300 0.039 0.000 1.347 363 I CB -0.495 37.503 38.000 -0.005 0.000 1.044 363 I HN 0.202 nan 8.210 nan 0.000 0.408 364 A N 0.640 123.466 122.820 0.010 0.000 1.940 364 A HA -0.244 4.080 4.320 0.007 0.000 0.219 364 A C 2.272 179.840 177.584 -0.026 0.000 1.176 364 A CA 1.772 53.791 52.037 -0.030 0.000 0.631 364 A CB -0.481 18.468 19.000 -0.085 0.000 0.814 364 A HN 0.362 nan 8.150 nan 0.000 0.446 365 K N -1.681 118.717 120.400 -0.003 0.000 2.288 365 K HA -0.088 4.237 4.320 0.007 0.000 0.201 365 K C 1.607 178.131 176.600 -0.127 0.000 1.048 365 K CA 1.408 57.659 56.287 -0.061 0.000 0.956 365 K CB -0.159 32.288 32.500 -0.088 0.000 0.746 365 K HN 0.691 nan 8.250 nan 0.000 0.461 366 H N -0.335 118.708 119.070 -0.045 0.000 2.553 366 H HA 0.181 4.741 4.556 0.007 0.000 0.276 366 H C 0.112 175.432 175.328 -0.013 0.000 0.979 366 H CA -0.093 55.934 56.048 -0.035 0.000 1.268 366 H CB 0.322 30.058 29.762 -0.044 0.000 1.450 366 H HN -0.082 nan 8.280 nan 0.000 0.527 367 L N 0.830 122.113 121.223 0.100 0.000 2.456 367 L HA 0.019 4.363 4.340 0.007 0.000 0.272 367 L C 0.031 176.926 176.870 0.042 0.000 1.189 367 L CA -0.328 54.552 54.840 0.067 0.000 0.846 367 L CB 0.555 42.647 42.059 0.055 0.000 1.111 367 L HN 0.298 nan 8.230 nan 0.000 0.475 368 C N 1.385 120.709 119.300 0.041 0.000 2.422 368 C HA 0.092 4.556 4.460 0.007 0.000 0.364 368 C C 1.685 176.697 174.990 0.037 0.000 1.251 368 C CA -0.695 58.343 59.018 0.033 0.000 2.441 368 C CB 0.824 28.581 27.740 0.029 0.000 2.393 368 C HN 0.825 nan 8.230 nan 0.000 0.606 369 D N 0.617 121.042 120.400 0.041 0.000 2.190 369 D HA -0.126 4.519 4.640 0.007 0.000 0.200 369 D C 1.975 178.302 176.300 0.044 0.000 0.992 369 D CA 1.108 55.138 54.000 0.050 0.000 0.854 369 D CB -0.213 40.619 40.800 0.053 0.000 0.936 369 D HN 0.361 nan 8.370 nan 0.000 0.462 370 V N 1.186 121.121 119.914 0.036 0.000 2.407 370 V HA -0.184 3.940 4.120 0.007 0.000 0.248 370 V C 2.224 178.339 176.094 0.033 0.000 1.055 370 V CA 1.493 63.812 62.300 0.032 0.000 1.049 370 V CB -0.229 31.609 31.823 0.026 0.000 0.662 370 V HN 0.162 nan 8.190 nan 0.000 0.455 371 E N 0.110 120.331 120.200 0.036 0.000 2.285 371 E HA -0.020 4.335 4.350 0.007 0.000 0.194 371 E C 1.617 178.240 176.600 0.038 0.000 0.997 371 E CA 1.023 57.445 56.400 0.037 0.000 0.845 371 E CB 0.083 29.808 29.700 0.042 0.000 0.782 371 E HN 0.850 nan 8.360 nan 0.000 0.491 372 I N -2.578 118.016 120.570 0.040 0.000 3.947 372 I HA 0.219 4.394 4.170 0.007 0.000 0.327 372 I C 1.322 177.475 176.117 0.060 0.000 1.519 372 I CA -0.276 61.047 61.300 0.039 0.000 1.122 372 I CB -0.000 38.009 38.000 0.016 0.000 1.146 372 I HN -0.207 nan 8.210 nan 0.000 0.442 373 N N 2.748 121.483 118.700 0.058 0.000 2.060 373 N HA -0.278 4.467 4.740 0.007 0.000 0.195 373 N C 1.259 176.816 175.510 0.078 0.000 1.028 373 N CA 2.263 55.352 53.050 0.066 0.000 0.861 373 N CB -0.018 38.498 38.487 0.049 0.000 1.029 373 N HN 0.486 nan 8.380 nan 0.000 0.428 374 N N 0.916 119.658 118.700 0.070 0.000 2.166 374 N HA -0.081 4.663 4.740 0.007 0.000 0.186 374 N C 1.935 177.517 175.510 0.120 0.000 1.019 374 N CA 0.688 53.785 53.050 0.079 0.000 0.856 374 N CB -0.467 38.056 38.487 0.059 0.000 0.993 374 N HN 0.364 nan 8.380 nan 0.000 0.426 375 L N 0.403 121.706 121.223 0.133 0.000 2.109 375 L HA -0.002 4.343 4.340 0.007 0.000 0.207 375 L C 2.572 179.625 176.870 0.305 0.000 1.086 375 L CA 0.777 55.754 54.840 0.228 0.000 0.760 375 L CB -0.328 41.815 42.059 0.140 0.000 0.910 375 L HN 0.120 nan 8.230 nan 0.000 0.437 376 R N 0.596 121.226 120.500 0.218 0.000 2.073 376 R HA -0.159 4.186 4.340 0.007 0.000 0.234 376 R C 2.159 178.603 176.300 0.240 0.000 1.134 376 R CA 1.712 57.972 56.100 0.268 0.000 0.952 376 R CB -0.097 30.330 30.300 0.212 0.000 0.850 376 R HN 0.325 nan 8.270 nan 0.000 0.433 377 N N 0.638 119.434 118.700 0.160 0.000 2.120 377 N HA -0.152 4.592 4.740 0.007 0.000 0.188 377 N C 1.801 177.375 175.510 0.106 0.000 1.024 377 N CA 1.515 54.633 53.050 0.112 0.000 0.852 377 N CB -0.187 38.348 38.487 0.080 0.000 1.003 377 N HN 0.298 nan 8.380 nan 0.000 0.424 378 I N -0.238 120.413 120.570 0.136 0.000 2.202 378 I HA -0.232 3.943 4.170 0.007 0.000 0.242 378 I C 2.039 178.176 176.117 0.032 0.000 1.091 378 I CA 0.748 62.111 61.300 0.105 0.000 1.368 378 I CB -0.263 37.841 38.000 0.172 0.000 1.058 378 I HN -0.009 nan 8.210 nan 0.000 0.410 379 F N 1.610 121.503 119.950 -0.095 0.000 2.095 379 F HA -0.262 4.270 4.527 0.007 0.000 0.298 379 F C 2.321 178.020 175.800 -0.169 0.000 1.104 379 F CA 1.801 59.618 58.000 -0.305 0.000 1.232 379 F CB -0.167 38.698 39.000 -0.225 0.000 0.987 379 F HN -0.098 nan 8.300 nan 0.000 0.475 380 I N 0.202 120.866 120.570 0.157 0.000 2.208 380 I HA -0.343 3.831 4.170 0.007 0.000 0.245 380 I C 2.690 178.764 176.117 -0.070 0.000 1.097 380 I CA 1.280 62.614 61.300 0.056 0.000 1.363 380 I CB -0.899 37.146 38.000 0.074 0.000 1.051 380 I HN 0.259 nan 8.210 nan 0.000 0.413 381 A N 0.719 123.502 122.820 -0.061 0.000 1.902 381 A HA -0.142 4.183 4.320 0.007 0.000 0.217 381 A C 2.274 179.778 177.584 -0.133 0.000 1.181 381 A CA 1.438 53.432 52.037 -0.073 0.000 0.623 381 A CB -0.767 18.210 19.000 -0.039 0.000 0.818 381 A HN 0.407 nan 8.150 nan 0.000 0.443 382 L N -0.685 120.406 121.223 -0.220 0.000 2.179 382 L HA -0.045 4.300 4.340 0.007 0.000 0.208 382 L C 0.899 177.565 176.870 -0.341 0.000 1.096 382 L CA 0.699 55.371 54.840 -0.281 0.000 0.779 382 L CB -0.408 41.439 42.059 -0.353 0.000 0.922 382 L HN 0.229 nan 8.230 nan 0.000 0.443 383 D N 0.663 120.792 120.400 -0.452 0.000 2.671 383 D HA 0.024 4.668 4.640 0.007 0.000 0.228 383 D C 1.493 177.672 176.300 -0.202 0.000 1.102 383 D CA 0.021 53.781 54.000 -0.399 0.000 1.044 383 D CB 0.398 40.909 40.800 -0.482 0.000 1.113 383 D HN 0.085 nan 8.370 nan 0.000 0.480 384 V N 0.114 119.932 119.914 -0.160 0.000 2.469 384 V HA -0.188 3.936 4.120 0.007 0.000 0.251 384 V C 1.497 177.545 176.094 -0.077 0.000 1.064 384 V CA 1.900 64.139 62.300 -0.101 0.000 1.066 384 V CB -0.502 31.271 31.823 -0.083 0.000 0.667 384 V HN 0.392 nan 8.190 nan 0.000 0.461 385 D N -0.194 120.158 120.400 -0.079 0.000 2.328 385 D HA -0.033 4.612 4.640 0.007 0.000 0.221 385 D C 0.502 176.774 176.300 -0.046 0.000 1.072 385 D CA 0.101 54.069 54.000 -0.054 0.000 0.850 385 D CB -1.085 39.688 40.800 -0.044 0.000 0.922 385 D HN 0.588 nan 8.370 nan 0.000 0.516 386 N N 0.556 119.221 118.700 -0.058 0.000 2.725 386 N HA -0.194 4.550 4.740 0.007 0.000 0.251 386 N C 0.625 176.123 175.510 -0.020 0.000 1.031 386 N CA 0.998 54.025 53.050 -0.039 0.000 0.720 386 N CB -1.821 36.647 38.487 -0.032 0.000 0.930 386 N HN 0.510 nan 8.380 nan 0.000 0.543 387 S N -1.830 113.858 115.700 -0.020 0.000 2.524 387 S HA 0.296 4.770 4.470 0.007 0.000 0.216 387 S C 1.584 176.210 174.600 0.044 0.000 0.987 387 S CA 0.898 59.103 58.200 0.009 0.000 0.909 387 S CB 0.647 63.850 63.200 0.004 0.000 0.781 387 S HN 0.977 nan 8.310 nan 0.000 0.521 388 G N 1.131 109.969 108.800 0.064 0.000 2.162 388 G HA2 -0.238 3.727 3.960 0.007 0.000 0.260 388 G HA3 -0.238 3.727 3.960 0.007 0.000 0.260 388 G C 0.216 175.207 174.900 0.151 0.000 0.976 388 G CA 0.654 45.802 45.100 0.080 0.000 0.655 388 G HN 1.434 nan 8.290 nan 0.000 0.533 389 T N -2.034 112.623 114.554 0.171 0.000 2.896 389 T HA 0.753 5.107 4.350 0.007 0.000 0.297 389 T C -0.560 174.110 174.700 -0.051 0.000 1.108 389 T CA -1.017 61.173 62.100 0.151 0.000 1.004 389 T CB 2.539 71.481 68.868 0.123 0.000 1.159 389 T HN 0.649 nan 8.240 nan 0.000 0.499 390 L N 2.513 123.695 121.223 -0.069 0.000 2.341 390 L HA 0.641 4.986 4.340 0.007 0.000 0.278 390 L C 0.696 177.531 176.870 -0.058 0.000 1.005 390 L CA -0.992 53.734 54.840 -0.190 0.000 0.818 390 L CB 2.113 43.987 42.059 -0.308 0.000 1.259 390 L HN 1.024 nan 8.230 nan 0.000 0.418 391 S N 0.807 116.468 115.700 -0.065 0.000 2.707 391 S HA 0.310 4.784 4.470 0.007 0.000 0.276 391 S C 0.947 175.536 174.600 -0.019 0.000 1.179 391 S CA -0.592 57.595 58.200 -0.021 0.000 0.992 391 S CB 1.694 64.880 63.200 -0.023 0.000 1.030 391 S HN 0.534 nan 8.310 nan 0.000 0.554 392 S N 0.613 116.315 115.700 0.004 0.000 2.383 392 S HA -0.066 4.408 4.470 0.007 0.000 0.227 392 S C 2.663 177.261 174.600 -0.004 0.000 1.026 392 S CA 1.520 59.726 58.200 0.010 0.000 0.981 392 S CB -1.095 62.122 63.200 0.029 0.000 0.818 392 S HN 0.867 nan 8.310 nan 0.000 0.472 393 Q N 1.307 121.102 119.800 -0.009 0.000 2.084 393 Q HA -0.124 4.221 4.340 0.007 0.000 0.202 393 Q C 1.771 177.750 176.000 -0.035 0.000 0.978 393 Q CA 1.787 57.581 55.803 -0.015 0.000 0.844 393 Q CB -0.928 27.802 28.738 -0.013 0.000 0.898 393 Q HN 0.756 nan 8.270 nan 0.000 0.426 394 E N -0.097 120.067 120.200 -0.058 0.000 2.077 394 E HA -0.080 4.275 4.350 0.007 0.000 0.193 394 E C 2.081 178.625 176.600 -0.093 0.000 0.989 394 E CA 1.156 57.500 56.400 -0.094 0.000 0.800 394 E CB -0.194 29.418 29.700 -0.147 0.000 0.746 394 E HN 0.721 nan 8.360 nan 0.000 0.452 395 I N 0.552 121.077 120.570 -0.074 0.000 2.179 395 I HA -0.253 3.922 4.170 0.007 0.000 0.242 395 I C 2.407 178.502 176.117 -0.037 0.000 1.088 395 I CA 0.519 61.790 61.300 -0.048 0.000 1.357 395 I CB -0.136 37.858 38.000 -0.010 0.000 1.051 395 I HN 0.139 nan 8.210 nan 0.000 0.409 396 L N 0.919 122.123 121.223 -0.032 0.000 2.017 396 L HA -0.236 4.108 4.340 0.007 0.000 0.208 396 L C 1.893 178.748 176.870 -0.024 0.000 1.073 396 L CA 2.020 56.843 54.840 -0.027 0.000 0.745 396 L CB -0.790 41.264 42.059 -0.008 0.000 0.894 396 L HN 0.177 nan 8.230 nan 0.000 0.432 397 D N -0.729 119.655 120.400 -0.028 0.000 2.263 397 D HA -0.113 4.531 4.640 0.007 0.000 0.208 397 D C 2.078 178.359 176.300 -0.032 0.000 0.971 397 D CA 1.204 55.188 54.000 -0.028 0.000 0.867 397 D CB -0.327 40.452 40.800 -0.034 0.000 0.929 397 D HN 0.514 nan 8.370 nan 0.000 0.492 398 G N 0.276 109.052 108.800 -0.039 0.000 2.408 398 G HA2 -0.112 3.853 3.960 0.007 0.000 0.215 398 G HA3 -0.112 3.853 3.960 0.007 0.000 0.215 398 G C 1.544 176.432 174.900 -0.020 0.000 1.156 398 G CA -0.063 45.016 45.100 -0.036 0.000 0.793 398 G HN 0.273 nan 8.290 nan 0.000 0.535 399 L N 0.322 121.533 121.223 -0.020 0.000 2.622 399 L HA 0.042 4.387 4.340 0.007 0.000 0.233 399 L C 2.638 179.502 176.870 -0.011 0.000 1.156 399 L CA 0.452 55.282 54.840 -0.016 0.000 0.866 399 L CB 0.012 42.053 42.059 -0.030 0.000 0.980 399 L HN 0.094 nan 8.230 nan 0.000 0.448 400 K N -0.815 119.579 120.400 -0.011 0.000 2.312 400 K HA 0.152 4.477 4.320 0.007 0.000 0.206 400 K C 2.495 179.090 176.600 -0.007 0.000 1.121 400 K CA 0.843 57.127 56.287 -0.006 0.000 0.923 400 K CB -0.323 32.174 32.500 -0.005 0.000 1.162 400 K HN 0.294 nan 8.250 nan 0.000 0.478 401 K N 0.954 121.346 120.400 -0.013 0.000 2.097 401 K HA 0.237 4.561 4.320 0.007 0.000 0.205 401 K C 1.492 178.085 176.600 -0.011 0.000 1.050 401 K CA 1.675 57.954 56.287 -0.013 0.000 0.938 401 K CB -1.268 31.220 32.500 -0.021 0.000 0.718 401 K HN 0.507 nan 8.250 nan 0.000 0.442 409 P HA -0.142 nan 4.420 nan 0.000 0.220 409 P C 0.480 177.850 177.300 0.116 0.000 1.148 409 P CA 1.178 64.365 63.100 0.144 0.000 0.803 409 P CB 0.392 32.138 31.700 0.078 0.000 0.782 410 D N 0.141 120.585 120.400 0.074 0.000 2.097 410 D HA -0.070 4.574 4.640 0.007 0.000 0.197 410 D C 2.092 178.417 176.300 0.042 0.000 0.984 410 D CA 0.999 55.030 54.000 0.052 0.000 0.826 410 D CB -0.566 40.256 40.800 0.036 0.000 0.973 410 D HN 0.235 nan 8.370 nan 0.000 0.460 411 I N 0.398 120.972 120.570 0.006 0.000 2.439 411 I HA -0.191 3.984 4.170 0.007 0.000 0.251 411 I C 2.257 178.333 176.117 -0.068 0.000 1.139 411 I CA 0.819 62.090 61.300 -0.049 0.000 1.438 411 I CB -0.255 37.684 38.000 -0.101 0.000 1.085 411 I HN 0.076 nan 8.210 nan 0.000 0.427 412 H N 0.303 119.390 119.070 0.028 0.000 2.421 412 H HA -0.171 4.390 4.556 0.007 0.000 0.298 412 H C 2.161 177.507 175.328 0.029 0.000 1.087 412 H CA 1.511 57.574 56.048 0.026 0.000 1.330 412 H CB 0.024 29.798 29.762 0.021 0.000 1.388 412 H HN 0.317 nan 8.280 nan 0.000 0.526 413 Q N 0.909 120.792 119.800 0.139 0.000 2.119 413 Q HA -0.063 4.281 4.340 0.007 0.000 0.201 413 Q C 2.418 178.464 176.000 0.078 0.000 0.972 413 Q CA 0.970 56.829 55.803 0.094 0.000 0.847 413 Q CB -0.333 28.450 28.738 0.074 0.000 0.903 413 Q HN 0.169 nan 8.270 nan 0.000 0.433 414 V N 0.502 120.457 119.914 0.068 0.000 2.295 414 V HA -0.274 3.850 4.120 0.007 0.000 0.246 414 V C 2.289 178.423 176.094 0.066 0.000 1.049 414 V CA 1.791 64.130 62.300 0.065 0.000 1.024 414 V CB -0.634 31.221 31.823 0.053 0.000 0.648 414 V HN 0.383 nan 8.190 nan 0.000 0.447 415 L N -0.766 120.492 121.223 0.058 0.000 2.083 415 L HA -0.192 4.152 4.340 0.007 0.000 0.209 415 L C 2.750 179.661 176.870 0.069 0.000 1.083 415 L CA 1.485 56.361 54.840 0.059 0.000 0.752 415 L CB -0.528 41.566 42.059 0.058 0.000 0.899 415 L HN 0.225 nan 8.230 nan 0.000 0.433 416 R N -0.061 120.485 120.500 0.077 0.000 2.119 416 R HA -0.076 4.268 4.340 0.007 0.000 0.222 416 R C 1.849 178.186 176.300 0.061 0.000 1.088 416 R CA 0.853 56.993 56.100 0.067 0.000 0.984 416 R CB -0.498 29.842 30.300 0.066 0.000 0.884 416 R HN 0.285 nan 8.270 nan 0.000 0.447 417 D N -0.033 120.407 120.400 0.067 0.000 2.144 417 D HA -0.072 4.572 4.640 0.007 0.000 0.200 417 D C 1.775 178.120 176.300 0.074 0.000 0.978 417 D CA 1.023 55.065 54.000 0.070 0.000 0.833 417 D CB 0.019 40.867 40.800 0.080 0.000 0.961 417 D HN 0.204 nan 8.370 nan 0.000 0.470 418 I N 1.119 121.733 120.570 0.074 0.000 2.286 418 I HA -0.199 3.975 4.170 0.007 0.000 0.245 418 I C 1.802 177.957 176.117 0.064 0.000 1.104 418 I CA 0.881 62.227 61.300 0.075 0.000 1.397 418 I CB -0.032 38.014 38.000 0.076 0.000 1.072 418 I HN -0.170 nan 8.210 nan 0.000 0.417 419 D N 0.502 120.935 120.400 0.056 0.000 2.144 419 D HA -0.131 4.513 4.640 0.007 0.000 0.199 419 D C 2.271 178.599 176.300 0.046 0.000 0.984 419 D CA 1.294 55.322 54.000 0.047 0.000 0.834 419 D CB -0.098 40.728 40.800 0.044 0.000 0.955 419 D HN 0.200 nan 8.370 nan 0.000 0.465 420 S N 0.622 116.352 115.700 0.049 0.000 2.522 420 S HA -0.049 4.426 4.470 0.007 0.000 0.227 420 S C 0.688 175.317 174.600 0.049 0.000 0.986 420 S CA -0.165 58.062 58.200 0.045 0.000 0.929 420 S CB -0.206 63.021 63.200 0.045 0.000 0.769 420 S HN 0.422 nan 8.310 nan 0.000 0.529 421 N N 1.484 120.219 118.700 0.058 0.000 2.445 421 N HA 0.452 5.197 4.740 0.007 0.000 0.264 421 N C 1.060 176.603 175.510 0.056 0.000 1.227 421 N CA 0.271 53.358 53.050 0.062 0.000 0.963 421 N CB 0.277 38.810 38.487 0.077 0.000 1.188 421 N HN -0.063 nan 8.380 nan 0.000 0.491 422 A N 0.949 123.802 122.820 0.054 0.000 1.957 422 A HA -0.327 3.998 4.320 0.007 0.000 0.224 422 A C 1.960 179.572 177.584 0.047 0.000 1.287 422 A CA 3.179 55.245 52.037 0.048 0.000 0.682 422 A CB -1.520 17.508 19.000 0.048 0.000 0.833 422 A HN 0.967 nan 8.150 nan 0.000 0.482 423 S N -3.314 112.419 115.700 0.055 0.000 2.512 423 S HA 0.432 4.906 4.470 0.007 0.000 0.216 423 S C 1.412 176.043 174.600 0.051 0.000 1.006 423 S CA 1.076 59.308 58.200 0.054 0.000 0.915 423 S CB 0.163 63.404 63.200 0.068 0.000 0.824 423 S HN 2.149 nan 8.310 nan 0.000 0.497 424 G N 1.147 109.979 108.800 0.053 0.000 2.153 424 G HA2 -0.192 3.772 3.960 0.007 0.000 0.252 424 G HA3 -0.192 3.772 3.960 0.007 0.000 0.252 424 G C -0.210 174.722 174.900 0.052 0.000 0.994 424 G CA 0.340 45.468 45.100 0.048 0.000 0.698 424 G HN 0.576 nan 8.290 nan 0.000 0.521 425 Q N -1.147 118.694 119.800 0.068 0.000 2.501 425 Q HA 0.651 4.995 4.340 0.007 0.000 0.288 425 Q C -0.748 175.318 176.000 0.110 0.000 1.051 425 Q CA -0.915 54.934 55.803 0.078 0.000 0.788 425 Q CB 2.599 31.386 28.738 0.082 0.000 1.469 425 Q HN 0.432 nan 8.270 nan 0.000 0.416 426 I N 1.294 121.942 120.570 0.129 0.000 2.355 426 I HA 0.229 4.404 4.170 0.007 0.000 0.288 426 I C -0.137 176.123 176.117 0.239 0.000 0.999 426 I CA -0.526 60.882 61.300 0.180 0.000 1.163 426 I CB 0.843 38.959 38.000 0.194 0.000 1.316 426 I HN 0.563 nan 8.210 nan 0.000 0.454 427 H N 6.040 125.212 119.070 0.169 0.000 2.690 427 H HA -0.061 4.500 4.556 0.008 0.000 0.365 427 H C 0.217 175.672 175.328 0.211 0.000 1.142 427 H CA 0.610 56.770 56.048 0.187 0.000 1.417 427 H CB 0.976 30.805 29.762 0.110 0.000 1.446 427 H HN 0.770 nan 8.280 nan 0.000 0.599 428 Y N 3.427 123.276 120.300 -0.752 0.000 2.062 428 Y HA -0.352 4.202 4.550 0.007 0.000 0.276 428 Y C 2.340 178.081 175.900 -0.266 0.000 1.189 428 Y CA 2.777 60.365 58.100 -0.853 0.000 1.130 428 Y CB -0.669 37.137 38.460 -1.089 0.000 0.959 428 Y HN 0.641 nan 8.280 nan 0.000 0.499 429 T N 0.272 114.844 114.554 0.030 0.000 2.708 429 T HA -0.182 4.173 4.350 0.007 0.000 0.266 429 T C 1.461 176.116 174.700 -0.075 0.000 1.037 429 T CA 1.583 63.661 62.100 -0.036 0.000 1.146 429 T CB -0.380 68.572 68.868 0.141 0.000 0.865 429 T HN 0.433 nan 8.240 nan 0.000 0.435 430 D N 0.326 120.742 120.400 0.026 0.000 2.144 430 D HA -0.030 4.614 4.640 0.007 0.000 0.200 430 D C 1.756 177.958 176.300 -0.163 0.000 0.978 430 D CA 0.645 54.597 54.000 -0.079 0.000 0.833 430 D CB -0.357 40.453 40.800 0.017 0.000 0.961 430 D HN 0.352 nan 8.370 nan 0.000 0.470 431 F N 1.643 121.494 119.950 -0.165 0.000 2.102 431 F HA -0.134 4.398 4.527 0.007 0.000 0.298 431 F C 2.170 177.843 175.800 -0.211 0.000 1.105 431 F CA 1.104 59.027 58.000 -0.128 0.000 1.239 431 F CB -0.260 38.781 39.000 0.069 0.000 0.991 431 F HN -0.148 nan 8.300 nan 0.000 0.474 432 L N -0.054 121.039 121.223 -0.216 0.000 2.046 432 L HA -0.202 4.142 4.340 0.007 0.000 0.208 432 L C 2.817 179.517 176.870 -0.283 0.000 1.077 432 L CA 1.164 55.831 54.840 -0.288 0.000 0.747 432 L CB -1.270 40.587 42.059 -0.337 0.000 0.896 432 L HN 0.265 nan 8.230 nan 0.000 0.432 433 A N 0.026 122.671 122.820 -0.290 0.000 1.933 433 A HA -0.130 4.194 4.320 0.007 0.000 0.218 433 A C 2.432 179.794 177.584 -0.370 0.000 1.175 433 A CA 1.712 53.589 52.037 -0.266 0.000 0.628 433 A CB -0.573 18.279 19.000 -0.246 0.000 0.814 433 A HN 0.406 nan 8.150 nan 0.000 0.444 434 A N -0.860 121.567 122.820 -0.656 0.000 2.119 434 A HA 0.106 4.431 4.320 0.007 0.000 0.216 434 A C 2.124 179.533 177.584 -0.291 0.000 1.152 434 A CA 1.962 53.631 52.037 -0.614 0.000 0.708 434 A CB -0.619 17.936 19.000 -0.742 0.000 0.805 434 A HN 0.707 nan 8.150 nan 0.000 0.460 435 T N -1.897 112.436 114.554 -0.367 0.000 2.971 435 T HA 0.302 4.656 4.350 0.007 0.000 0.252 435 T C 0.762 175.391 174.700 -0.118 0.000 1.022 435 T CA 0.180 62.097 62.100 -0.305 0.000 0.980 435 T CB -0.845 67.667 68.868 -0.595 0.000 1.044 435 T HN 0.510 nan 8.240 nan 0.000 0.501 436 I N 1.291 121.822 120.570 -0.064 0.000 2.815 436 I HA 0.425 4.599 4.170 0.007 0.000 0.291 436 I C -0.229 176.018 176.117 0.218 0.000 1.209 436 I CA -0.320 61.026 61.300 0.077 0.000 1.431 436 I CB 0.132 38.201 38.000 0.116 0.000 1.351 436 I HN -0.038 nan 8.210 nan 0.000 0.585 437 D N 3.810 124.300 120.400 0.150 0.000 2.228 437 D HA 0.246 4.891 4.640 0.007 0.000 0.247 437 D C 0.765 176.870 176.300 -0.325 0.000 0.995 437 D CA -0.719 53.296 54.000 0.025 0.000 0.903 437 D CB 1.696 42.478 40.800 -0.031 0.000 1.205 437 D HN 0.511 nan 8.370 nan 0.000 0.459 438 K N 0.745 120.739 120.400 -0.677 0.000 2.160 438 K HA -0.235 4.089 4.320 0.007 0.000 0.206 438 K C 1.701 177.978 176.600 -0.539 0.000 1.047 438 K CA 1.266 56.913 56.287 -1.067 0.000 0.930 438 K CB 0.049 32.231 32.500 -0.530 0.000 0.720 438 K HN 0.554 nan 8.250 nan 0.000 0.450 439 Q N -0.384 119.247 119.800 -0.281 0.000 2.197 439 Q HA -0.152 4.192 4.340 0.007 0.000 0.207 439 Q C 1.766 177.694 176.000 -0.119 0.000 0.984 439 Q CA 1.848 57.559 55.803 -0.153 0.000 0.869 439 Q CB 0.042 28.726 28.738 -0.090 0.000 0.906 439 Q HN 0.346 nan 8.270 nan 0.000 0.426 440 T N -0.537 113.947 114.554 -0.117 0.000 2.901 440 T HA -0.083 4.271 4.350 0.007 0.000 0.252 440 T C 1.469 176.183 174.700 0.023 0.000 1.035 440 T CA 1.143 63.230 62.100 -0.021 0.000 1.142 440 T CB -0.197 68.693 68.868 0.036 0.000 0.869 440 T HN 0.506 nan 8.240 nan 0.000 0.442 441 Y N 0.782 121.091 120.300 0.015 0.000 2.448 441 Y HA 0.465 5.019 4.550 0.008 0.000 0.289 441 Y C 0.985 176.902 175.900 0.028 0.000 1.114 441 Y CA -0.517 57.598 58.100 0.025 0.000 1.235 441 Y CB -0.633 37.844 38.460 0.029 0.000 1.045 441 Y HN 0.023 nan 8.280 nan 0.000 0.554 442 L N 3.164 124.280 121.223 -0.178 0.000 2.376 442 L HA 0.281 4.625 4.340 0.007 0.000 0.250 442 L C -0.979 175.894 176.870 0.005 0.000 1.335 442 L CA 0.376 55.184 54.840 -0.054 0.000 1.214 442 L CB -0.972 40.973 42.059 -0.189 0.000 1.395 442 L HN 0.179 nan 8.230 nan 0.000 0.424 443 K N 1.543 121.993 120.400 0.082 0.000 2.525 443 K HA 0.450 4.774 4.320 0.007 0.000 0.254 443 K C 0.876 177.566 176.600 0.150 0.000 0.934 443 K CA -0.072 56.266 56.287 0.085 0.000 0.802 443 K CB 1.646 34.187 32.500 0.069 0.000 1.295 443 K HN 0.029 nan 8.250 nan 0.000 0.433 444 K N 2.290 122.792 120.400 0.170 0.000 2.044 444 K HA -0.215 4.110 4.320 0.007 0.000 0.210 444 K C 1.583 178.302 176.600 0.200 0.000 1.049 444 K CA 2.382 58.840 56.287 0.284 0.000 0.927 444 K CB -0.844 31.795 32.500 0.231 0.000 0.713 444 K HN 0.827 nan 8.250 nan 0.000 0.443 445 E N 0.657 120.916 120.200 0.099 0.000 2.118 445 E HA -0.128 4.226 4.350 0.007 0.000 0.195 445 E C 2.076 178.714 176.600 0.064 0.000 0.992 445 E CA 1.676 58.105 56.400 0.049 0.000 0.804 445 E CB -0.782 28.937 29.700 0.031 0.000 0.741 445 E HN 0.353 nan 8.360 nan 0.000 0.458 446 V N 1.378 121.356 119.914 0.106 0.000 2.302 446 V HA -0.202 3.922 4.120 0.007 0.000 0.243 446 V C 2.722 178.908 176.094 0.154 0.000 1.036 446 V CA 1.600 63.968 62.300 0.113 0.000 1.020 446 V CB -0.570 31.336 31.823 0.137 0.000 0.657 446 V HN 0.378 nan 8.190 nan 0.000 0.453 447 C N -0.093 119.365 119.300 0.262 0.000 2.437 447 C HA 0.004 4.468 4.460 0.007 0.000 0.283 447 C C 2.589 177.851 174.990 0.453 0.000 1.424 447 C CA 0.366 59.629 59.018 0.408 0.000 1.782 447 C CB -1.359 26.648 27.740 0.445 0.000 1.833 447 C HN 0.513 nan 8.230 nan 0.000 0.532 448 L N 0.297 121.680 121.223 0.266 0.000 2.201 448 L HA -0.110 4.235 4.340 0.007 0.000 0.212 448 L C 2.320 179.179 176.870 -0.019 0.000 1.105 448 L CA 1.170 56.031 54.840 0.034 0.000 0.775 448 L CB -0.344 41.604 42.059 -0.186 0.000 0.913 448 L HN 0.378 nan 8.230 nan 0.000 0.440 449 I N 0.359 120.893 120.570 -0.059 0.000 2.076 449 I HA -0.219 3.955 4.170 0.007 0.000 0.237 449 I C -0.236 175.718 176.117 -0.271 0.000 1.059 449 I CA 1.486 62.654 61.300 -0.219 0.000 1.317 449 I CB -1.771 36.014 38.000 -0.360 0.000 1.037 449 I HN 0.223 nan 8.210 nan 0.000 0.398 450 P HA -0.200 nan 4.420 nan 0.000 0.217 450 P C 1.854 178.632 177.300 -0.870 0.000 1.151 450 P CA 1.562 64.322 63.100 -0.567 0.000 0.828 450 P CB -0.224 31.289 31.700 -0.311 0.000 0.788 451 F N 1.955 121.510 119.950 -0.659 0.000 2.095 451 F HA -0.159 4.372 4.527 0.008 0.000 0.298 451 F C 2.211 177.799 175.800 -0.353 0.000 1.104 451 F CA 1.851 59.448 58.000 -0.671 0.000 1.232 451 F CB -0.451 38.233 39.000 -0.527 0.000 0.987 451 F HN -0.235 nan 8.300 nan 0.000 0.475 452 K N -0.923 119.377 120.400 -0.165 0.000 2.097 452 K HA -0.196 4.128 4.320 0.007 0.000 0.206 452 K C 2.038 178.541 176.600 -0.163 0.000 1.049 452 K CA 1.578 57.773 56.287 -0.153 0.000 0.933 452 K CB -0.546 31.907 32.500 -0.079 0.000 0.717 452 K HN 0.321 nan 8.250 nan 0.000 0.442 453 F N 0.849 120.597 119.950 -0.336 0.000 2.146 453 F HA -0.169 4.362 4.527 0.007 0.000 0.298 453 F C 1.615 177.325 175.800 -0.150 0.000 1.096 453 F CA 1.300 59.145 58.000 -0.259 0.000 1.275 453 F CB -0.116 38.698 39.000 -0.309 0.000 1.008 453 F HN -0.125 nan 8.300 nan 0.000 0.480 454 F N 0.276 120.031 119.950 -0.324 0.000 2.186 454 F HA -0.054 4.478 4.527 0.007 0.000 0.299 454 F C 1.336 176.855 175.800 -0.469 0.000 1.090 454 F CA 0.916 58.653 58.000 -0.438 0.000 1.307 454 F CB -1.478 37.302 39.000 -0.366 0.000 1.019 454 F HN -0.068 nan 8.300 nan 0.000 0.489 455 D N 0.918 121.103 120.400 -0.358 0.000 2.551 455 D HA 0.110 4.754 4.640 0.007 0.000 0.223 455 D C 1.426 177.585 176.300 -0.235 0.000 1.144 455 D CA 0.128 53.910 54.000 -0.362 0.000 1.025 455 D CB -0.396 40.085 40.800 -0.531 0.000 1.085 455 D HN 0.143 nan 8.370 nan 0.000 0.506 456 I N 1.217 121.663 120.570 -0.208 0.000 2.087 456 I HA -0.348 3.826 4.170 0.007 0.000 0.240 456 I C 1.958 178.005 176.117 -0.117 0.000 1.054 456 I CA 1.631 62.829 61.300 -0.170 0.000 1.311 456 I CB -0.194 37.708 38.000 -0.163 0.000 1.024 456 I HN 0.362 nan 8.210 nan 0.000 0.402 457 D N 0.780 121.121 120.400 -0.098 0.000 2.312 457 D HA -0.037 4.607 4.640 0.007 0.000 0.211 457 D C 1.624 177.889 176.300 -0.059 0.000 0.964 457 D CA 0.935 54.895 54.000 -0.067 0.000 0.877 457 D CB -0.575 40.194 40.800 -0.052 0.000 0.924 457 D HN 0.464 nan 8.370 nan 0.000 0.515 458 G N 1.353 110.107 108.800 -0.076 0.000 2.160 458 G HA2 -0.335 3.630 3.960 0.007 0.000 0.244 458 G HA3 -0.335 3.630 3.960 0.007 0.000 0.244 458 G C 0.582 175.466 174.900 -0.027 0.000 1.022 458 G CA 0.408 45.473 45.100 -0.058 0.000 0.741 458 G HN 0.604 nan 8.290 nan 0.000 0.508 459 N N 0.377 119.064 118.700 -0.021 0.000 2.383 459 N HA 0.330 5.075 4.740 0.007 0.000 0.192 459 N C 1.661 177.202 175.510 0.051 0.000 1.141 459 N CA 0.710 53.766 53.050 0.009 0.000 0.851 459 N CB -0.255 38.236 38.487 0.006 0.000 0.976 459 N HN 1.639 nan 8.380 nan 0.000 0.465 460 G N -0.305 108.544 108.800 0.082 0.000 2.162 460 G HA2 -0.307 3.657 3.960 0.007 0.000 0.260 460 G HA3 -0.307 3.657 3.960 0.007 0.000 0.260 460 G C -0.278 174.828 174.900 0.343 0.000 0.976 460 G CA 0.559 45.795 45.100 0.226 0.000 0.655 460 G HN 0.542 nan 8.290 nan 0.000 0.533 461 K N -0.593 119.909 120.400 0.171 0.000 2.464 461 K HA 0.634 4.959 4.320 0.007 0.000 0.253 461 K C -0.297 176.302 176.600 -0.002 0.000 0.933 461 K CA -0.975 55.413 56.287 0.169 0.000 0.801 461 K CB 1.970 34.544 32.500 0.125 0.000 1.271 461 K HN 0.120 nan 8.250 nan 0.000 0.430 462 I N 2.903 123.476 120.570 0.004 0.000 2.291 462 I HA 0.081 4.256 4.170 0.007 0.000 0.290 462 I C 0.646 176.758 176.117 -0.008 0.000 1.050 462 I CA -0.325 60.931 61.300 -0.073 0.000 1.245 462 I CB 0.971 38.920 38.000 -0.085 0.000 1.405 462 I HN 0.625 nan 8.210 nan 0.000 0.478 463 S N 4.646 120.330 115.700 -0.028 0.000 2.617 463 S HA 0.100 4.574 4.470 0.007 0.000 0.259 463 S C 1.169 175.765 174.600 -0.008 0.000 1.301 463 S CA -0.612 57.582 58.200 -0.009 0.000 0.984 463 S CB 1.669 64.858 63.200 -0.019 0.000 0.954 463 S HN 0.460 nan 8.310 nan 0.000 0.572 464 V N 1.557 121.471 119.914 0.001 0.000 2.343 464 V HA -0.073 4.052 4.120 0.007 0.000 0.247 464 V C 3.046 179.138 176.094 -0.002 0.000 1.051 464 V CA 2.972 65.275 62.300 0.005 0.000 1.036 464 V CB -1.625 30.201 31.823 0.006 0.000 0.654 464 V HN 1.051 nan 8.190 nan 0.000 0.451 465 E N -0.486 119.707 120.200 -0.013 0.000 2.031 465 E HA -0.327 4.028 4.350 0.007 0.000 0.193 465 E C 1.925 178.502 176.600 -0.039 0.000 0.994 465 E CA 1.714 58.102 56.400 -0.021 0.000 0.800 465 E CB -0.870 28.816 29.700 -0.024 0.000 0.752 465 E HN 0.845 nan 8.360 nan 0.000 0.447 466 E N -0.520 119.644 120.200 -0.060 0.000 2.085 466 E HA -0.120 4.234 4.350 0.007 0.000 0.194 466 E C 2.220 178.747 176.600 -0.122 0.000 0.994 466 E CA 1.157 57.496 56.400 -0.102 0.000 0.801 466 E CB -0.146 29.483 29.700 -0.118 0.000 0.743 466 E HN 0.403 nan 8.360 nan 0.000 0.453 467 L N 1.508 122.685 121.223 -0.076 0.000 2.046 467 L HA -0.171 4.174 4.340 0.007 0.000 0.208 467 L C 1.885 178.792 176.870 0.062 0.000 1.077 467 L CA 1.825 56.638 54.840 -0.044 0.000 0.747 467 L CB -0.093 41.984 42.059 0.029 0.000 0.896 467 L HN -0.107 nan 8.230 nan 0.000 0.432 468 K N -0.823 119.616 120.400 0.064 0.000 2.097 468 K HA -0.114 4.210 4.320 0.007 0.000 0.205 468 K C 2.156 178.800 176.600 0.072 0.000 1.050 468 K CA 1.317 57.672 56.287 0.113 0.000 0.938 468 K CB -0.124 32.405 32.500 0.049 0.000 0.718 468 K HN 0.310 nan 8.250 nan 0.000 0.442 469 R N 0.549 121.033 120.500 -0.026 0.000 2.189 469 R HA -0.043 4.302 4.340 0.007 0.000 0.223 469 R C 2.109 178.331 176.300 -0.131 0.000 1.092 469 R CA 0.827 56.887 56.100 -0.067 0.000 0.989 469 R CB -0.247 29.998 30.300 -0.091 0.000 0.876 469 R HN 0.217 nan 8.270 nan 0.000 0.457 470 I N -0.404 120.005 120.570 -0.268 0.000 2.315 470 I HA -0.251 3.924 4.170 0.007 0.000 0.248 470 I C 1.297 177.116 176.117 -0.497 0.000 1.117 470 I CA 1.500 62.498 61.300 -0.504 0.000 1.404 470 I CB -0.087 37.298 38.000 -1.023 0.000 1.071 470 I HN 0.058 nan 8.210 nan 0.000 0.419 471 F N 0.003 119.924 119.950 -0.048 0.000 2.582 471 F HA 0.372 4.904 4.527 0.007 0.000 0.290 471 F C 1.231 177.028 175.800 -0.005 0.000 1.115 471 F CA 0.294 58.282 58.000 -0.021 0.000 1.445 471 F CB -0.145 38.833 39.000 -0.037 0.000 1.126 471 F HN -0.007 nan 8.300 nan 0.000 0.574 472 G N -0.455 108.431 108.800 0.142 0.000 2.488 472 G HA2 0.415 4.379 3.960 0.007 0.000 0.301 472 G HA3 0.415 4.379 3.960 0.007 0.000 0.301 472 G C -1.359 173.570 174.900 0.049 0.000 1.339 472 G CA -1.284 43.867 45.100 0.086 0.000 0.803 472 G HN -0.144 nan 8.290 nan 0.000 0.482 473 R N -0.198 120.323 120.500 0.035 0.000 2.489 473 R HA 0.406 4.750 4.340 0.007 0.000 0.287 473 R C 1.184 177.494 176.300 0.017 0.000 1.053 473 R CA 0.818 56.929 56.100 0.019 0.000 1.036 473 R CB 0.487 30.797 30.300 0.016 0.000 0.966 473 R HN 0.721 nan 8.270 nan 0.000 0.432 474 D N 2.309 122.713 120.400 0.007 0.000 2.363 474 D HA -0.102 4.543 4.640 0.007 0.000 0.226 474 D C 0.964 177.266 176.300 0.002 0.000 1.020 474 D CA 1.051 55.053 54.000 0.004 0.000 0.892 474 D CB -0.382 40.414 40.800 -0.005 0.000 0.900 474 D HN 0.783 nan 8.370 nan 0.000 0.531 475 D N -0.845 119.557 120.400 0.004 0.000 2.259 475 D HA 0.285 4.929 4.640 0.007 0.000 0.216 475 D C 1.561 177.863 176.300 0.004 0.000 0.961 475 D CA 0.613 54.614 54.000 0.003 0.000 0.878 475 D CB -0.282 40.519 40.800 0.002 0.000 1.009 475 D HN 0.519 nan 8.370 nan 0.000 0.490 479 P HA 0.031 nan 4.420 nan 0.000 0.221 479 P C 1.629 178.914 177.300 -0.025 0.000 1.150 479 P CA 0.313 63.402 63.100 -0.018 0.000 0.800 479 P CB 0.650 32.341 31.700 -0.014 0.000 0.787 480 L N -0.841 120.366 121.223 -0.027 0.000 2.093 480 L HA -0.116 4.229 4.340 0.007 0.000 0.208 480 L C 2.154 178.993 176.870 -0.051 0.000 1.085 480 L CA 1.516 56.335 54.840 -0.036 0.000 0.755 480 L CB -0.898 41.142 42.059 -0.030 0.000 0.904 480 L HN -0.122 nan 8.230 nan 0.000 0.435 481 I N -0.575 119.967 120.570 -0.047 0.000 2.202 481 I HA -0.261 3.914 4.170 0.007 0.000 0.242 481 I C 2.078 178.156 176.117 -0.064 0.000 1.091 481 I CA 1.254 62.517 61.300 -0.062 0.000 1.368 481 I CB -1.268 36.710 38.000 -0.036 0.000 1.058 481 I HN 0.282 nan 8.210 nan 0.000 0.410 482 D N 0.927 121.301 120.400 -0.043 0.000 2.144 482 D HA -0.153 4.492 4.640 0.007 0.000 0.199 482 D C 2.183 178.456 176.300 -0.044 0.000 0.984 482 D CA 0.950 54.928 54.000 -0.037 0.000 0.834 482 D CB -0.029 40.756 40.800 -0.024 0.000 0.955 482 D HN 0.229 nan 8.370 nan 0.000 0.465 483 K N 0.760 121.132 120.400 -0.047 0.000 2.025 483 K HA 0.001 4.326 4.320 0.007 0.000 0.207 483 K C 2.083 178.643 176.600 -0.066 0.000 1.049 483 K CA 0.847 57.106 56.287 -0.047 0.000 0.933 483 K CB -0.404 32.071 32.500 -0.042 0.000 0.714 483 K HN 0.049 nan 8.250 nan 0.000 0.438 484 A N 1.763 124.529 122.820 -0.091 0.000 1.902 484 A HA -0.139 4.185 4.320 0.007 0.000 0.217 484 A C 2.167 179.663 177.584 -0.147 0.000 1.181 484 A CA 1.145 53.103 52.037 -0.133 0.000 0.623 484 A CB -0.406 18.485 19.000 -0.181 0.000 0.818 484 A HN 0.113 nan 8.150 nan 0.000 0.443 485 I N 0.440 120.933 120.570 -0.128 0.000 2.226 485 I HA -0.234 3.941 4.170 0.007 0.000 0.245 485 I C 2.694 178.777 176.117 -0.058 0.000 1.100 485 I CA 1.922 63.165 61.300 -0.096 0.000 1.374 485 I CB -1.800 36.165 38.000 -0.059 0.000 1.057 485 I HN 0.575 nan 8.210 nan 0.000 0.413 486 D N -0.325 120.046 120.400 -0.048 0.000 2.144 486 D HA -0.193 4.451 4.640 0.007 0.000 0.199 486 D C 2.313 178.593 176.300 -0.033 0.000 0.984 486 D CA 1.578 55.559 54.000 -0.031 0.000 0.834 486 D CB -0.499 40.285 40.800 -0.027 0.000 0.955 486 D HN 0.327 nan 8.370 nan 0.000 0.465 487 S N -1.002 114.670 115.700 -0.047 0.000 2.383 487 S HA -0.050 4.424 4.470 0.007 0.000 0.227 487 S C 2.037 176.609 174.600 -0.046 0.000 1.026 487 S CA 1.280 59.453 58.200 -0.046 0.000 0.981 487 S CB -0.249 62.917 63.200 -0.057 0.000 0.818 487 S HN 0.410 nan 8.310 nan 0.000 0.472 488 L N 1.609 122.795 121.223 -0.061 0.000 2.056 488 L HA 0.117 4.461 4.340 0.007 0.000 0.207 488 L C 2.145 179.008 176.870 -0.011 0.000 1.078 488 L CA 1.620 56.431 54.840 -0.048 0.000 0.749 488 L CB -0.621 41.392 42.059 -0.077 0.000 0.901 488 L HN 0.362 nan 8.230 nan 0.000 0.433 489 L N -1.290 119.930 121.223 -0.006 0.000 2.017 489 L HA -0.285 4.059 4.340 0.007 0.000 0.208 489 L C 2.727 179.604 176.870 0.011 0.000 1.073 489 L CA 1.471 56.319 54.840 0.014 0.000 0.745 489 L CB -0.812 41.254 42.059 0.012 0.000 0.894 489 L HN 0.249 nan 8.230 nan 0.000 0.432 490 Q N -0.562 119.238 119.800 -0.001 0.000 2.077 490 Q HA -0.319 4.025 4.340 0.007 0.000 0.206 490 Q C 2.113 178.113 176.000 0.000 0.000 0.989 490 Q CA 1.991 57.793 55.803 -0.001 0.000 0.853 490 Q CB -0.453 28.279 28.738 -0.009 0.000 0.907 490 Q HN 0.599 nan 8.270 nan 0.000 0.418 491 E N -0.879 119.319 120.200 -0.005 0.000 2.106 491 E HA -0.125 4.230 4.350 0.007 0.000 0.192 491 E C 1.759 178.361 176.600 0.004 0.000 0.984 491 E CA 1.461 57.857 56.400 -0.006 0.000 0.806 491 E CB 0.209 29.899 29.700 -0.018 0.000 0.750 491 E HN 0.383 nan 8.360 nan 0.000 0.458 492 V N 0.363 120.287 119.914 0.018 0.000 2.922 492 V HA -0.052 4.073 4.120 0.007 0.000 0.242 492 V C 0.789 176.917 176.094 0.057 0.000 1.094 492 V CA 0.751 63.074 62.300 0.038 0.000 1.106 492 V CB 0.194 32.053 31.823 0.060 0.000 0.799 492 V HN 0.157 nan 8.190 nan 0.000 0.474 493 D N 0.901 121.333 120.400 0.055 0.000 2.551 493 D HA 0.126 4.770 4.640 0.007 0.000 0.223 493 D C 1.319 177.646 176.300 0.045 0.000 1.144 493 D CA 0.215 54.252 54.000 0.061 0.000 1.025 493 D CB -0.242 40.592 40.800 0.057 0.000 1.085 493 D HN 0.234 nan 8.370 nan 0.000 0.506 494 L N 1.871 123.120 121.223 0.044 0.000 2.043 494 L HA -0.219 4.126 4.340 0.007 0.000 0.212 494 L C 2.143 179.031 176.870 0.030 0.000 1.075 494 L CA 1.173 56.031 54.840 0.031 0.000 0.752 494 L CB -0.647 41.429 42.059 0.029 0.000 0.891 494 L HN 0.413 nan 8.230 nan 0.000 0.432 495 N N 0.652 119.376 118.700 0.039 0.000 2.461 495 N HA -0.040 4.704 4.740 0.007 0.000 0.188 495 N C 1.276 176.805 175.510 0.032 0.000 1.134 495 N CA 0.838 53.909 53.050 0.035 0.000 0.878 495 N CB -0.212 38.301 38.487 0.043 0.000 0.972 495 N HN 0.286 nan 8.380 nan 0.000 0.456 496 G N 1.695 110.514 108.800 0.032 0.000 2.258 496 G HA2 -0.323 3.641 3.960 0.007 0.000 0.274 496 G HA3 -0.323 3.641 3.960 0.007 0.000 0.274 496 G C 0.170 175.087 174.900 0.028 0.000 1.021 496 G CA 0.682 45.798 45.100 0.026 0.000 0.798 496 G HN 0.706 nan 8.290 nan 0.000 0.507 497 D N -0.851 119.571 120.400 0.036 0.000 2.325 497 D HA 0.359 5.003 4.640 0.007 0.000 0.225 497 D C 1.749 178.070 176.300 0.036 0.000 1.096 497 D CA 0.270 54.291 54.000 0.036 0.000 0.844 497 D CB -0.577 40.248 40.800 0.043 0.000 0.925 497 D HN 1.427 nan 8.370 nan 0.000 0.513 498 G N -0.175 108.645 108.800 0.035 0.000 2.166 498 G HA2 -0.286 3.679 3.960 0.007 0.000 0.260 498 G HA3 -0.286 3.679 3.960 0.007 0.000 0.260 498 G C -0.084 174.840 174.900 0.040 0.000 0.986 498 G CA 0.543 45.661 45.100 0.032 0.000 0.683 498 G HN 0.511 nan 8.290 nan 0.000 0.527 499 E N -1.120 119.114 120.200 0.057 0.000 2.416 499 E HA 0.634 4.988 4.350 0.007 0.000 0.273 499 E C -0.671 175.997 176.600 0.113 0.000 0.935 499 E CA -1.128 55.315 56.400 0.073 0.000 0.784 499 E CB 1.893 31.634 29.700 0.068 0.000 1.301 499 E HN 0.179 nan 8.360 nan 0.000 0.454 500 I N 2.258 122.920 120.570 0.154 0.000 2.359 500 I HA 0.126 4.300 4.170 0.007 0.000 0.284 500 I C -0.219 176.115 176.117 0.362 0.000 1.018 500 I CA -0.673 60.775 61.300 0.245 0.000 1.173 500 I CB 0.745 38.920 38.000 0.293 0.000 1.326 500 I HN 0.482 nan 8.210 nan 0.000 0.462 501 D N 4.396 124.977 120.400 0.302 0.000 2.433 501 D HA 0.050 4.694 4.640 0.007 0.000 0.255 501 D C 0.850 177.255 176.300 0.174 0.000 1.226 501 D CA -0.402 53.784 54.000 0.310 0.000 1.015 501 D CB 0.744 41.672 40.800 0.213 0.000 1.091 501 D HN 0.367 nan 8.370 nan 0.000 0.527 502 F N -0.195 119.532 119.950 -0.371 0.000 2.186 502 F HA -0.151 4.381 4.527 0.008 0.000 0.299 502 F C 2.145 177.711 175.800 -0.389 0.000 1.090 502 F CA 1.510 59.006 58.000 -0.839 0.000 1.307 502 F CB -0.175 38.205 39.000 -1.033 0.000 1.019 502 F HN 0.359 nan 8.300 nan 0.000 0.489 503 H N -0.062 118.940 119.070 -0.115 0.000 2.357 503 H HA -0.099 4.461 4.556 0.007 0.000 0.301 503 H C 2.057 177.317 175.328 -0.112 0.000 1.082 503 H CA 1.748 57.719 56.048 -0.128 0.000 1.342 503 H CB -0.533 29.215 29.762 -0.024 0.000 1.389 503 H HN 0.431 nan 8.280 nan 0.000 0.511 504 E N 0.084 120.333 120.200 0.081 0.000 2.106 504 E HA -0.135 4.219 4.350 0.007 0.000 0.192 504 E C 1.922 178.556 176.600 0.057 0.000 0.984 504 E CA 0.507 56.955 56.400 0.079 0.000 0.806 504 E CB -0.157 29.621 29.700 0.130 0.000 0.750 504 E HN 0.234 nan 8.360 nan 0.000 0.458 505 F N 1.028 120.913 119.950 -0.108 0.000 2.134 505 F HA -0.215 4.317 4.527 0.008 0.000 0.299 505 F C 2.154 177.827 175.800 -0.211 0.000 1.097 505 F CA 1.222 59.166 58.000 -0.093 0.000 1.264 505 F CB 0.054 39.029 39.000 -0.043 0.000 1.001 505 F HN -0.030 nan 8.300 nan 0.000 0.479 506 M N -0.223 119.182 119.600 -0.326 0.000 2.117 506 M HA -0.178 4.307 4.480 0.007 0.000 0.262 506 M C 2.356 178.548 176.300 -0.179 0.000 1.065 506 M CA 1.550 56.659 55.300 -0.318 0.000 1.114 506 M CB -1.388 30.985 32.600 -0.378 0.000 1.361 506 M HN 0.237 nan 8.290 nan 0.000 0.408 507 L N -0.557 120.591 121.223 -0.124 0.000 2.046 507 L HA -0.208 4.137 4.340 0.007 0.000 0.208 507 L C 2.703 179.523 176.870 -0.083 0.000 1.077 507 L CA 1.131 55.927 54.840 -0.074 0.000 0.747 507 L CB -0.607 41.431 42.059 -0.036 0.000 0.896 507 L HN 0.345 nan 8.230 nan 0.000 0.432 508 M N -1.051 118.480 119.600 -0.115 0.000 2.132 508 M HA -0.212 4.272 4.480 0.007 0.000 0.263 508 M C 2.279 178.490 176.300 -0.149 0.000 1.065 508 M CA 1.653 56.879 55.300 -0.124 0.000 1.122 508 M CB 0.034 32.551 32.600 -0.139 0.000 1.365 508 M HN 0.201 nan 8.290 nan 0.000 0.411 509 M N 0.667 120.131 119.600 -0.227 0.000 2.213 509 M HA -0.120 4.365 4.480 0.007 0.000 0.263 509 M C 2.501 178.828 176.300 0.045 0.000 1.062 509 M CA 1.936 57.158 55.300 -0.129 0.000 1.105 509 M CB -1.486 31.014 32.600 -0.167 0.000 1.385 509 M HN 0.569 nan 8.290 nan 0.000 0.417 510 S N -0.576 115.115 115.700 -0.015 0.000 2.414 510 S HA -0.006 4.469 4.470 0.007 0.000 0.227 510 S C 0.950 175.546 174.600 -0.006 0.000 1.022 510 S CA 0.168 58.362 58.200 -0.010 0.000 0.958 510 S CB -0.115 63.061 63.200 -0.039 0.000 0.797 510 S HN 0.362 nan 8.310 nan 0.000 0.493 511 K N 1.924 122.313 120.400 -0.018 0.000 2.326 511 K HA 0.327 4.651 4.320 0.007 0.000 0.275 511 K C -0.161 176.434 176.600 -0.007 0.000 1.018 511 K CA -0.170 56.107 56.287 -0.017 0.000 0.962 511 K CB 0.407 32.891 32.500 -0.027 0.000 0.953 511 K HN 0.248 nan 8.250 nan 0.000 0.475 512 K N 0.000 120.396 120.400 -0.006 0.000 2.780 512 K HA 0.000 4.324 4.320 0.007 0.000 0.191 512 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 512 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 512 K HN 0.000 nan 8.250 nan 0.000 0.543