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 2qxs_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPXR PFSXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXKNVVP SYDLLLEMLD AH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.883 176.870 0.022 0.000 1.165 306 L CA 0.000 54.850 54.840 0.017 0.000 0.813 306 L CB 0.000 42.068 42.059 0.015 0.000 0.961 307 A N 1.259 124.104 122.820 0.042 0.000 1.908 307 A HA 0.011 4.332 4.320 0.001 0.000 0.218 307 A C 1.832 179.422 177.584 0.009 0.000 1.181 307 A CA 2.137 54.190 52.037 0.027 0.000 0.627 307 A CB -0.345 18.682 19.000 0.045 0.000 0.818 307 A HN 1.379 nan 8.150 nan 0.000 0.445 308 L N -0.335 120.905 121.223 0.028 0.000 2.552 308 L HA -0.017 4.324 4.340 0.001 0.000 0.227 308 L C 1.990 178.861 176.870 0.002 0.000 1.146 308 L CA 0.702 55.548 54.840 0.010 0.000 0.858 308 L CB -0.047 42.032 42.059 0.033 0.000 0.969 308 L HN 0.269 nan 8.230 nan 0.000 0.451 309 S N -0.531 115.171 115.700 0.003 0.000 2.524 309 S HA 0.211 4.682 4.470 0.001 0.000 0.216 309 S C 0.845 175.436 174.600 -0.014 0.000 0.987 309 S CA -0.244 57.954 58.200 -0.004 0.000 0.909 309 S CB 0.085 63.285 63.200 -0.000 0.000 0.781 309 S HN 0.171 nan 8.310 nan 0.000 0.521 310 L N 3.162 124.374 121.223 -0.018 0.000 2.490 310 L HA 0.113 4.454 4.340 0.001 0.000 0.274 310 L C 1.217 178.061 176.870 -0.044 0.000 1.201 310 L CA -0.357 54.466 54.840 -0.029 0.000 0.869 310 L CB 0.077 42.118 42.059 -0.030 0.000 1.123 310 L HN 0.209 nan 8.230 nan 0.000 0.484 311 T N -0.279 114.241 114.554 -0.057 0.000 2.788 311 T HA 0.303 4.654 4.350 0.001 0.000 0.287 311 T C 1.232 175.854 174.700 -0.130 0.000 1.007 311 T CA -0.216 61.829 62.100 -0.091 0.000 1.005 311 T CB 1.352 70.162 68.868 -0.097 0.000 1.012 311 T HN 0.644 nan 8.240 nan 0.000 0.530 312 A N 0.466 123.155 122.820 -0.218 0.000 1.908 312 A HA -0.106 4.215 4.320 0.001 0.000 0.218 312 A C 2.030 179.464 177.584 -0.251 0.000 1.181 312 A CA 2.198 54.071 52.037 -0.272 0.000 0.627 312 A CB -1.403 17.309 19.000 -0.479 0.000 0.818 312 A HN 1.047 nan 8.150 nan 0.000 0.445 313 D N -1.049 119.167 120.400 -0.307 0.000 2.144 313 D HA -0.172 4.469 4.640 0.001 0.000 0.199 313 D C 2.132 178.402 176.300 -0.050 0.000 0.984 313 D CA 1.587 55.518 54.000 -0.116 0.000 0.834 313 D CB -0.116 40.647 40.800 -0.061 0.000 0.955 313 D HN 0.607 nan 8.370 nan 0.000 0.465 314 Q N -0.904 118.859 119.800 -0.061 0.000 2.119 314 Q HA -0.140 4.201 4.340 0.001 0.000 0.201 314 Q C 1.966 177.950 176.000 -0.027 0.000 0.972 314 Q CA 1.103 56.886 55.803 -0.033 0.000 0.847 314 Q CB -0.120 28.598 28.738 -0.033 0.000 0.903 314 Q HN 0.350 nan 8.270 nan 0.000 0.433 315 M N 0.086 119.662 119.600 -0.040 0.000 2.067 315 M HA -0.140 4.341 4.480 0.001 0.000 0.260 315 M C 1.922 178.213 176.300 -0.015 0.000 1.069 315 M CA 1.484 56.766 55.300 -0.031 0.000 1.117 315 M CB -0.353 32.224 32.600 -0.038 0.000 1.334 315 M HN 0.003 nan 8.290 nan 0.000 0.407 316 V N -0.523 119.387 119.914 -0.006 0.000 2.287 316 V HA -0.292 3.829 4.120 0.001 0.000 0.248 316 V C 2.562 178.666 176.094 0.018 0.000 1.053 316 V CA 2.218 64.527 62.300 0.015 0.000 1.027 316 V CB -1.292 30.558 31.823 0.044 0.000 0.646 316 V HN 0.715 nan 8.190 nan 0.000 0.447 317 S N -0.448 115.262 115.700 0.016 0.000 2.370 317 S HA -0.211 4.259 4.470 0.001 0.000 0.226 317 S C 2.131 176.743 174.600 0.020 0.000 1.033 317 S CA 1.735 59.947 58.200 0.021 0.000 1.011 317 S CB -0.381 62.830 63.200 0.017 0.000 0.852 317 S HN 0.630 nan 8.310 nan 0.000 0.457 318 A N 1.449 124.274 122.820 0.008 0.000 1.877 318 A HA 0.018 4.339 4.320 0.001 0.000 0.216 318 A C 2.245 179.837 177.584 0.013 0.000 1.186 318 A CA 1.562 53.601 52.037 0.003 0.000 0.620 318 A CB -0.832 18.160 19.000 -0.014 0.000 0.822 318 A HN 0.585 nan 8.150 nan 0.000 0.443 319 L N -0.807 120.424 121.223 0.014 0.000 2.056 319 L HA -0.146 4.195 4.340 0.001 0.000 0.207 319 L C 2.563 179.479 176.870 0.077 0.000 1.078 319 L CA 0.952 55.818 54.840 0.043 0.000 0.749 319 L CB -0.555 41.518 42.059 0.023 0.000 0.901 319 L HN 0.367 nan 8.230 nan 0.000 0.433 320 L N -0.474 120.781 121.223 0.053 0.000 2.093 320 L HA -0.214 4.127 4.340 0.001 0.000 0.208 320 L C 2.137 179.054 176.870 0.078 0.000 1.085 320 L CA 0.991 55.868 54.840 0.062 0.000 0.755 320 L CB -0.572 41.517 42.059 0.050 0.000 0.904 320 L HN 0.251 nan 8.230 nan 0.000 0.435 321 D N 0.255 120.695 120.400 0.067 0.000 2.178 321 D HA -0.130 4.511 4.640 0.001 0.000 0.201 321 D C 2.105 178.460 176.300 0.092 0.000 0.980 321 D CA 1.347 55.387 54.000 0.068 0.000 0.842 321 D CB 0.049 40.878 40.800 0.048 0.000 0.948 321 D HN 0.299 nan 8.370 nan 0.000 0.472 322 A N 0.533 123.423 122.820 0.117 0.000 2.167 322 A HA -0.051 4.270 4.320 0.001 0.000 0.214 322 A C 0.965 178.736 177.584 0.312 0.000 1.151 322 A CA 0.217 52.361 52.037 0.178 0.000 0.735 322 A CB -0.028 19.046 19.000 0.123 0.000 0.802 322 A HN -0.047 nan 8.150 nan 0.000 0.467 323 E N 1.614 121.949 120.200 0.226 0.000 2.452 323 E HA 0.122 4.473 4.350 0.001 0.000 0.261 323 E C -2.115 174.560 176.600 0.126 0.000 0.987 323 E CA -1.132 55.363 56.400 0.158 0.000 0.926 323 E CB 0.361 30.123 29.700 0.103 0.000 0.934 323 E HN 0.367 nan 8.360 nan 0.000 0.452 324 P HA 0.246 nan 4.420 nan 0.000 0.276 324 P C -2.376 174.920 177.300 -0.007 0.000 1.252 324 P CA -1.179 61.952 63.100 0.051 0.000 0.802 324 P CB -0.241 31.471 31.700 0.019 0.000 1.035 325 P HA 0.290 nan 4.420 nan 0.000 0.274 325 P C -0.182 177.067 177.300 -0.084 0.000 1.246 325 P CA -0.172 62.878 63.100 -0.083 0.000 0.795 325 P CB 0.674 32.281 31.700 -0.154 0.000 1.006 326 I N 1.529 122.086 120.570 -0.022 0.000 2.337 326 I HA 0.149 4.320 4.170 0.001 0.000 0.291 326 I C 0.693 176.806 176.117 -0.006 0.000 1.046 326 I CA -0.453 60.828 61.300 -0.031 0.000 1.324 326 I CB 0.173 38.153 38.000 -0.034 0.000 1.409 326 I HN 0.083 nan 8.210 nan 0.000 0.494 327 L N 6.548 127.755 121.223 -0.027 0.000 2.421 327 L HA 0.387 4.728 4.340 0.001 0.000 0.263 327 L C -0.672 176.212 176.870 0.023 0.000 1.122 327 L CA -0.643 54.235 54.840 0.063 0.000 0.804 327 L CB 0.615 42.703 42.059 0.048 0.000 1.150 327 L HN 0.379 nan 8.230 nan 0.000 0.457 328 Y N -0.296 120.026 120.300 0.036 0.000 2.534 328 Y HA 0.318 4.869 4.550 0.002 0.000 0.329 328 Y C 0.638 176.544 175.900 0.011 0.000 1.154 328 Y CA -0.173 57.947 58.100 0.034 0.000 1.192 328 Y CB 2.025 40.552 38.460 0.112 0.000 1.275 328 Y HN 0.498 nan 8.280 nan 0.000 0.491 329 S N 0.089 115.841 115.700 0.087 0.000 2.686 329 S HA 0.309 4.779 4.470 0.001 0.000 0.270 329 S C -0.497 174.117 174.600 0.023 0.000 1.194 329 S CA -0.771 57.440 58.200 0.018 0.000 0.990 329 S CB 0.298 63.458 63.200 -0.067 0.000 1.029 329 S HN 0.648 nan 8.310 nan 0.000 0.560 330 E N 0.034 120.243 120.200 0.016 0.000 2.330 330 E HA 0.522 4.873 4.350 0.001 0.000 0.256 330 E C -1.692 174.888 176.600 -0.032 0.000 1.146 330 E CA -0.579 55.865 56.400 0.074 0.000 0.945 330 E CB 0.443 30.193 29.700 0.084 0.000 1.182 330 E HN 0.460 nan 8.360 nan 0.000 0.480 331 Y N 0.165 120.485 120.300 0.034 0.000 1.899 331 Y HA 0.153 4.704 4.550 0.002 0.000 0.308 331 Y C -1.803 174.105 175.900 0.014 0.000 1.199 331 Y CA -0.655 57.462 58.100 0.028 0.000 1.778 331 Y CB 0.691 39.164 38.460 0.022 0.000 1.253 331 Y HN 0.854 nan 8.280 nan 0.000 0.373 332 D N 5.391 125.933 120.400 0.236 0.000 2.842 332 D HA 0.125 4.766 4.640 0.001 0.000 0.178 332 D C -2.423 173.931 176.300 0.090 0.000 1.244 332 D CA -0.508 53.563 54.000 0.118 0.000 1.403 332 D CB 1.056 41.904 40.800 0.080 0.000 1.293 332 D HN 0.308 nan 8.370 nan 0.000 0.680 336 P HA 0.833 nan 4.420 nan 0.000 0.336 336 P C -0.280 177.006 177.300 -0.023 0.000 1.435 336 P CA 1.043 64.131 63.100 -0.020 0.000 0.860 336 P CB -0.043 31.646 31.700 -0.019 0.000 2.095 337 F N -1.354 118.580 119.950 -0.026 0.000 2.639 337 F HA 0.519 5.046 4.527 0.001 0.000 0.320 337 F C 0.290 176.073 175.800 -0.029 0.000 1.128 337 F CA -0.969 57.013 58.000 -0.030 0.000 1.037 337 F CB 0.572 39.547 39.000 -0.041 0.000 1.288 337 F HN 0.501 nan 8.300 nan 0.000 0.463 341 S N -0.201 115.482 115.700 -0.029 0.000 2.345 341 S HA -0.170 4.301 4.470 0.001 0.000 0.220 341 S C 2.139 176.710 174.600 -0.048 0.000 1.031 341 S CA 2.182 60.362 58.200 -0.033 0.000 0.996 341 S CB -0.476 62.708 63.200 -0.028 0.000 0.882 341 S HN 0.533 nan 8.310 nan 0.000 0.445 342 M N 0.392 119.959 119.600 -0.055 0.000 2.082 342 M HA -0.129 4.352 4.480 0.001 0.000 0.258 342 M C 1.983 178.223 176.300 -0.100 0.000 1.069 342 M CA 1.767 57.018 55.300 -0.081 0.000 1.102 342 M CB -0.214 32.340 32.600 -0.076 0.000 1.336 342 M HN 0.316 nan 8.290 nan 0.000 0.404 343 M N -0.015 119.540 119.600 -0.076 0.000 2.159 343 M HA -0.068 4.413 4.480 0.001 0.000 0.263 343 M C 2.284 178.543 176.300 -0.069 0.000 1.063 343 M CA 1.695 56.949 55.300 -0.077 0.000 1.110 343 M CB -2.070 30.493 32.600 -0.061 0.000 1.374 343 M HN 0.500 nan 8.290 nan 0.000 0.411 344 G N -0.015 108.753 108.800 -0.054 0.000 2.418 344 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 344 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 344 G C 1.689 176.562 174.900 -0.045 0.000 1.158 344 G CA 0.463 45.537 45.100 -0.042 0.000 0.771 344 G HN 0.417 nan 8.290 nan 0.000 0.545 345 L N -0.151 121.036 121.223 -0.059 0.000 2.046 345 L HA -0.009 4.332 4.340 0.001 0.000 0.208 345 L C 2.913 179.738 176.870 -0.074 0.000 1.077 345 L CA 0.607 55.410 54.840 -0.062 0.000 0.747 345 L CB -0.404 41.609 42.059 -0.078 0.000 0.896 345 L HN 0.188 nan 8.230 nan 0.000 0.432 346 L N -1.000 120.151 121.223 -0.119 0.000 2.093 346 L HA -0.163 4.178 4.340 0.001 0.000 0.208 346 L C 2.622 179.465 176.870 -0.045 0.000 1.085 346 L CA 1.285 56.042 54.840 -0.138 0.000 0.755 346 L CB -0.817 41.090 42.059 -0.252 0.000 0.904 346 L HN 0.241 nan 8.230 nan 0.000 0.435 347 T N -0.637 113.894 114.554 -0.038 0.000 2.708 347 T HA -0.200 4.151 4.350 0.001 0.000 0.266 347 T C 1.813 176.515 174.700 0.003 0.000 1.037 347 T CA 1.535 63.629 62.100 -0.010 0.000 1.146 347 T CB -0.354 68.499 68.868 -0.024 0.000 0.865 347 T HN 0.344 nan 8.240 nan 0.000 0.435 348 N N 1.033 119.731 118.700 -0.004 0.000 2.104 348 N HA -0.119 4.622 4.740 0.001 0.000 0.190 348 N C 2.030 177.558 175.510 0.030 0.000 1.024 348 N CA 1.180 54.236 53.050 0.009 0.000 0.853 348 N CB -0.281 38.210 38.487 0.007 0.000 1.008 348 N HN 0.250 nan 8.380 nan 0.000 0.424 349 L N 1.452 122.694 121.223 0.031 0.000 1.994 349 L HA -0.038 4.303 4.340 0.001 0.000 0.208 349 L C 2.474 179.392 176.870 0.080 0.000 1.071 349 L CA 2.115 56.988 54.840 0.056 0.000 0.745 349 L CB -1.088 41.001 42.059 0.050 0.000 0.892 349 L HN 0.196 nan 8.230 nan 0.000 0.431 350 A N -0.719 122.154 122.820 0.087 0.000 1.908 350 A HA -0.257 4.064 4.320 0.001 0.000 0.218 350 A C 1.994 179.636 177.584 0.096 0.000 1.181 350 A CA 2.061 54.175 52.037 0.128 0.000 0.627 350 A CB -0.984 18.118 19.000 0.170 0.000 0.818 350 A HN 0.568 nan 8.150 nan 0.000 0.445 351 D N -0.682 119.748 120.400 0.049 0.000 2.117 351 D HA -0.113 4.528 4.640 0.001 0.000 0.197 351 D C 2.203 178.522 176.300 0.032 0.000 0.987 351 D CA 1.152 55.157 54.000 0.009 0.000 0.829 351 D CB -0.307 40.487 40.800 -0.009 0.000 0.961 351 D HN 0.465 nan 8.370 nan 0.000 0.460 352 R N 0.452 120.991 120.500 0.065 0.000 2.090 352 R HA -0.009 4.332 4.340 0.001 0.000 0.228 352 R C 2.118 178.522 176.300 0.174 0.000 1.110 352 R CA 0.729 56.892 56.100 0.105 0.000 0.973 352 R CB -0.040 30.333 30.300 0.122 0.000 0.869 352 R HN 0.312 nan 8.270 nan 0.000 0.440 353 E N 0.660 120.954 120.200 0.156 0.000 2.150 353 E HA -0.192 4.159 4.350 0.001 0.000 0.193 353 E C 1.868 178.567 176.600 0.165 0.000 0.985 353 E CA 0.692 57.198 56.400 0.177 0.000 0.814 353 E CB -0.049 29.727 29.700 0.127 0.000 0.752 353 E HN 0.103 nan 8.360 nan 0.000 0.466 354 L N 0.783 122.071 121.223 0.110 0.000 2.079 354 L HA -0.183 4.158 4.340 0.001 0.000 0.210 354 L C 2.177 179.076 176.870 0.048 0.000 1.081 354 L CA 1.323 56.206 54.840 0.071 0.000 0.752 354 L CB -0.227 41.821 42.059 -0.019 0.000 0.896 354 L HN -0.058 nan 8.230 nan 0.000 0.433 355 V N -0.704 119.215 119.914 0.009 0.000 2.332 355 V HA -0.330 3.791 4.120 0.001 0.000 0.248 355 V C 2.520 178.564 176.094 -0.084 0.000 1.055 355 V CA 2.045 64.301 62.300 -0.073 0.000 1.038 355 V CB -1.156 30.575 31.823 -0.154 0.000 0.651 355 V HN 0.551 nan 8.190 nan 0.000 0.450 356 H N -1.028 118.079 119.070 0.062 0.000 2.462 356 H HA -0.023 4.533 4.556 0.001 0.000 0.292 356 H C 2.224 177.628 175.328 0.128 0.000 1.049 356 H CA 1.770 57.868 56.048 0.084 0.000 1.334 356 H CB -0.045 29.760 29.762 0.072 0.000 1.404 356 H HN 0.388 nan 8.280 nan 0.000 0.544 357 M N 0.336 120.070 119.600 0.223 0.000 2.159 357 M HA -0.149 4.332 4.480 0.001 0.000 0.263 357 M C 1.667 178.134 176.300 0.279 0.000 1.063 357 M CA 1.225 56.678 55.300 0.256 0.000 1.110 357 M CB 0.052 32.767 32.600 0.191 0.000 1.374 357 M HN 0.051 nan 8.290 nan 0.000 0.411 358 I N 1.339 121.994 120.570 0.141 0.000 2.226 358 I HA -0.274 3.897 4.170 0.001 0.000 0.245 358 I C 2.001 178.151 176.117 0.055 0.000 1.100 358 I CA 1.298 62.642 61.300 0.073 0.000 1.374 358 I CB -1.398 36.620 38.000 0.029 0.000 1.057 358 I HN 0.327 nan 8.210 nan 0.000 0.413 359 N N -0.494 118.254 118.700 0.080 0.000 2.069 359 N HA -0.265 4.476 4.740 0.001 0.000 0.191 359 N C 1.666 177.232 175.510 0.094 0.000 1.031 359 N CA 1.345 54.441 53.050 0.076 0.000 0.852 359 N CB -0.695 37.849 38.487 0.096 0.000 1.018 359 N HN 0.559 nan 8.380 nan 0.000 0.423 360 W N 1.939 123.227 121.300 -0.020 0.000 2.335 360 W HA -0.098 4.563 4.660 0.001 0.000 0.311 360 W C 2.288 178.726 176.519 -0.135 0.000 1.213 360 W CA 2.352 59.667 57.345 -0.051 0.000 1.274 360 W CB -0.636 28.800 29.460 -0.039 0.000 1.148 360 W HN 0.072 nan 8.180 nan 0.000 0.498 361 A N 0.790 123.315 122.820 -0.491 0.000 1.908 361 A HA -0.243 4.078 4.320 0.001 0.000 0.218 361 A C 1.955 179.049 177.584 -0.817 0.000 1.181 361 A CA 2.124 53.474 52.037 -1.145 0.000 0.627 361 A CB -0.829 17.556 19.000 -1.024 0.000 0.818 361 A HN 0.431 nan 8.150 nan 0.000 0.445 362 K N -0.834 119.389 120.400 -0.295 0.000 2.362 362 K HA -0.046 4.275 4.320 0.001 0.000 0.200 362 K C 1.745 178.302 176.600 -0.072 0.000 1.046 362 K CA 0.972 57.254 56.287 -0.008 0.000 0.952 362 K CB -0.068 32.454 32.500 0.037 0.000 0.753 362 K HN 0.407 nan 8.250 nan 0.000 0.466 363 R N 0.337 120.712 120.500 -0.207 0.000 2.334 363 R HA 0.107 4.447 4.340 0.001 0.000 0.216 363 R C -0.100 176.057 176.300 -0.239 0.000 0.905 363 R CA -0.092 55.909 56.100 -0.165 0.000 1.064 363 R CB 0.604 30.842 30.300 -0.103 0.000 1.046 363 R HN -0.103 nan 8.270 nan 0.000 0.508 364 V N 4.185 123.847 119.914 -0.421 0.000 2.446 364 V HA 0.093 4.214 4.120 0.001 0.000 0.276 364 V C -2.082 173.928 176.094 -0.140 0.000 1.030 364 V CA -1.594 60.481 62.300 -0.376 0.000 1.033 364 V CB 0.740 32.188 31.823 -0.625 0.000 0.993 364 V HN -0.019 nan 8.190 nan 0.000 0.477 365 P HA 0.162 nan 4.420 nan 0.000 0.261 365 P C 1.021 178.327 177.300 0.010 0.000 1.183 365 P CA 1.536 64.620 63.100 -0.027 0.000 0.761 365 P CB 0.454 32.135 31.700 -0.033 0.000 0.785 366 G N 2.638 111.483 108.800 0.075 0.000 2.258 366 G HA2 -0.373 3.587 3.960 0.001 0.000 0.233 366 G HA3 -0.373 3.587 3.960 0.001 0.000 0.233 366 G C 0.876 175.899 174.900 0.205 0.000 1.006 366 G CA 0.175 45.383 45.100 0.181 0.000 0.620 366 G HN 0.489 nan 8.290 nan 0.000 0.511 367 F N 2.320 122.256 119.950 -0.022 0.000 2.102 367 F HA 0.008 4.536 4.527 0.001 0.000 0.298 367 F C 2.690 178.475 175.800 -0.025 0.000 1.105 367 F CA 2.985 60.959 58.000 -0.043 0.000 1.239 367 F CB -0.152 38.764 39.000 -0.139 0.000 0.991 367 F HN 0.482 nan 8.300 nan 0.000 0.474 368 V N -2.707 117.233 119.914 0.043 0.000 3.380 368 V HA -0.081 4.040 4.120 0.001 0.000 0.268 368 V C 1.457 177.487 176.094 -0.107 0.000 1.168 368 V CA 1.516 63.780 62.300 -0.060 0.000 1.156 368 V CB -0.873 30.961 31.823 0.018 0.000 0.785 368 V HN 0.176 nan 8.190 nan 0.000 0.487 369 D N 1.065 121.413 120.400 -0.087 0.000 2.264 369 D HA 0.095 4.736 4.640 0.001 0.000 0.208 369 D C 1.022 177.186 176.300 -0.226 0.000 0.966 369 D CA 0.663 54.566 54.000 -0.163 0.000 0.864 369 D CB -0.048 40.617 40.800 -0.226 0.000 0.933 369 D HN 0.459 nan 8.370 nan 0.000 0.499 370 L N 0.978 122.066 121.223 -0.226 0.000 2.466 370 L HA 0.120 4.461 4.340 0.001 0.000 0.257 370 L C 1.286 178.022 176.870 -0.224 0.000 1.189 370 L CA -0.526 54.167 54.840 -0.244 0.000 0.813 370 L CB 0.351 42.227 42.059 -0.305 0.000 1.118 370 L HN -0.027 nan 8.230 nan 0.000 0.471 371 T N -1.531 112.913 114.554 -0.185 0.000 2.855 371 T HA 0.123 4.474 4.350 0.001 0.000 0.314 371 T C 1.265 175.900 174.700 -0.109 0.000 1.077 371 T CA -0.478 61.550 62.100 -0.121 0.000 1.095 371 T CB 0.587 69.407 68.868 -0.080 0.000 0.987 371 T HN 0.461 nan 8.240 nan 0.000 0.546 372 L N 0.621 121.808 121.223 -0.061 0.000 2.083 372 L HA -0.129 4.212 4.340 0.001 0.000 0.209 372 L C 2.948 179.811 176.870 -0.012 0.000 1.083 372 L CA 1.705 56.512 54.840 -0.056 0.000 0.752 372 L CB -0.853 41.186 42.059 -0.033 0.000 0.899 372 L HN 0.864 nan 8.230 nan 0.000 0.433 373 H N 0.600 119.665 119.070 -0.008 0.000 2.319 373 H HA -0.210 4.346 4.556 0.001 0.000 0.299 373 H C 1.579 176.973 175.328 0.110 0.000 1.092 373 H CA 2.213 58.319 56.048 0.098 0.000 1.302 373 H CB 0.135 29.970 29.762 0.121 0.000 1.373 373 H HN 0.339 nan 8.280 nan 0.000 0.497 374 D N 0.391 120.879 120.400 0.146 0.000 2.149 374 D HA -0.097 4.544 4.640 0.001 0.000 0.201 374 D C 2.477 178.852 176.300 0.124 0.000 0.972 374 D CA 0.623 54.717 54.000 0.157 0.000 0.835 374 D CB -0.215 40.499 40.800 -0.144 0.000 0.966 374 D HN 0.547 nan 8.370 nan 0.000 0.476 375 Q N 0.249 119.982 119.800 -0.112 0.000 2.061 375 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 375 Q C 2.353 178.410 176.000 0.095 0.000 0.984 375 Q CA 0.995 56.674 55.803 -0.208 0.000 0.846 375 Q CB -0.028 28.479 28.738 -0.385 0.000 0.902 375 Q HN 0.155 nan 8.270 nan 0.000 0.421 376 V N 0.216 120.117 119.914 -0.022 0.000 2.295 376 V HA -0.297 3.823 4.120 0.001 0.000 0.246 376 V C 2.129 178.239 176.094 0.026 0.000 1.049 376 V CA 2.333 64.574 62.300 -0.099 0.000 1.024 376 V CB -0.701 30.850 31.823 -0.453 0.000 0.648 376 V HN 0.438 nan 8.190 nan 0.000 0.447 377 H N -0.059 119.015 119.070 0.006 0.000 2.353 377 H HA -0.127 4.429 4.556 0.001 0.000 0.300 377 H C 2.067 177.462 175.328 0.111 0.000 1.090 377 H CA 1.945 58.044 56.048 0.084 0.000 1.327 377 H CB -0.225 29.645 29.762 0.181 0.000 1.383 377 H HN 0.315 nan 8.280 nan 0.000 0.508 378 L N -0.356 120.977 121.223 0.183 0.000 2.046 378 L HA -0.188 4.153 4.340 0.001 0.000 0.208 378 L C 2.520 179.465 176.870 0.125 0.000 1.077 378 L CA 1.167 56.095 54.840 0.146 0.000 0.747 378 L CB -0.405 41.868 42.059 0.357 0.000 0.896 378 L HN 0.333 nan 8.230 nan 0.000 0.432 379 L N -0.657 120.678 121.223 0.185 0.000 2.093 379 L HA -0.183 4.158 4.340 0.001 0.000 0.208 379 L C 2.516 179.505 176.870 0.199 0.000 1.085 379 L CA 1.108 56.060 54.840 0.186 0.000 0.755 379 L CB -0.368 41.792 42.059 0.168 0.000 0.904 379 L HN 0.253 nan 8.230 nan 0.000 0.435 380 E N -1.000 119.266 120.200 0.109 0.000 2.118 380 E HA -0.299 4.052 4.350 0.001 0.000 0.195 380 E C 2.282 179.008 176.600 0.210 0.000 0.992 380 E CA 1.622 58.115 56.400 0.156 0.000 0.804 380 E CB -0.250 29.487 29.700 0.062 0.000 0.741 380 E HN 0.532 nan 8.360 nan 0.000 0.458 381 C N -0.126 119.177 119.300 0.005 0.000 2.450 381 C HA 0.131 4.592 4.460 0.001 0.000 0.279 381 C C 2.524 177.528 174.990 0.023 0.000 1.335 381 C CA 1.019 60.017 59.018 -0.033 0.000 1.749 381 C CB -0.582 27.055 27.740 -0.171 0.000 1.963 381 C HN 0.452 nan 8.230 nan 0.000 0.501 382 A N 0.144 123.014 122.820 0.084 0.000 2.252 382 A HA 0.160 4.481 4.320 0.001 0.000 0.213 382 A C 1.934 179.547 177.584 0.048 0.000 1.188 382 A CA 0.460 52.531 52.037 0.056 0.000 0.863 382 A CB -0.767 18.294 19.000 0.101 0.000 0.893 382 A HN 0.888 nan 8.150 nan 0.000 0.495 383 W N -0.292 121.023 121.300 0.025 0.000 2.338 383 W HA -0.182 4.480 4.660 0.002 0.000 0.304 383 W C 1.162 177.690 176.519 0.015 0.000 1.212 383 W CA 1.335 58.696 57.345 0.026 0.000 1.264 383 W CB -1.037 28.436 29.460 0.022 0.000 1.142 383 W HN 0.287 nan 8.180 nan 0.000 0.512 384 L N 1.715 122.315 121.223 -1.039 0.000 2.131 384 L HA -0.021 4.320 4.340 0.001 0.000 0.206 384 L C 2.602 179.241 176.870 -0.385 0.000 1.087 384 L CA 1.924 56.198 54.840 -0.942 0.000 0.767 384 L CB -0.862 40.463 42.059 -1.224 0.000 0.917 384 L HN -0.059 nan 8.230 nan 0.000 0.441 385 E N -0.287 119.748 120.200 -0.275 0.000 2.085 385 E HA -0.257 4.093 4.350 0.001 0.000 0.194 385 E C 2.217 178.769 176.600 -0.079 0.000 0.994 385 E CA 1.845 58.168 56.400 -0.127 0.000 0.801 385 E CB -0.232 29.427 29.700 -0.068 0.000 0.743 385 E HN 0.554 nan 8.360 nan 0.000 0.453 386 I N 0.895 121.424 120.570 -0.067 0.000 2.252 386 I HA -0.272 3.899 4.170 0.001 0.000 0.245 386 I C 2.371 178.447 176.117 -0.069 0.000 1.102 386 I CA 0.865 62.120 61.300 -0.074 0.000 1.385 386 I CB -0.182 37.783 38.000 -0.059 0.000 1.064 386 I HN 0.105 nan 8.210 nan 0.000 0.414 387 L N -0.245 120.956 121.223 -0.038 0.000 2.042 387 L HA -0.255 4.086 4.340 0.001 0.000 0.210 387 L C 2.660 179.505 176.870 -0.042 0.000 1.076 387 L CA 1.594 56.428 54.840 -0.010 0.000 0.749 387 L CB -0.415 41.665 42.059 0.035 0.000 0.893 387 L HN 0.296 nan 8.230 nan 0.000 0.432 388 M N -0.882 118.673 119.600 -0.074 0.000 2.132 388 M HA -0.237 4.244 4.480 0.001 0.000 0.263 388 M C 2.365 178.630 176.300 -0.059 0.000 1.065 388 M CA 1.758 57.003 55.300 -0.091 0.000 1.122 388 M CB -0.269 32.271 32.600 -0.101 0.000 1.365 388 M HN 0.230 nan 8.290 nan 0.000 0.411 389 I N 0.148 120.729 120.570 0.018 0.000 2.315 389 I HA -0.159 4.011 4.170 0.001 0.000 0.248 389 I C 2.235 178.516 176.117 0.274 0.000 1.117 389 I CA 1.306 62.700 61.300 0.157 0.000 1.404 389 I CB -0.345 37.787 38.000 0.220 0.000 1.071 389 I HN 0.282 nan 8.210 nan 0.000 0.419 390 G N 1.085 109.998 108.800 0.188 0.000 2.446 390 G HA2 -0.317 3.644 3.960 0.001 0.000 0.217 390 G HA3 -0.317 3.644 3.960 0.001 0.000 0.217 390 G C 1.562 176.486 174.900 0.040 0.000 1.168 390 G CA 0.989 46.204 45.100 0.191 0.000 0.771 390 G HN 0.398 nan 8.290 nan 0.000 0.551 391 L N 0.878 122.053 121.223 -0.081 0.000 2.012 391 L HA -0.063 4.278 4.340 0.001 0.000 0.210 391 L C 2.924 179.622 176.870 -0.286 0.000 1.073 391 L CA 1.628 56.316 54.840 -0.253 0.000 0.748 391 L CB -0.654 41.174 42.059 -0.384 0.000 0.891 391 L HN 0.091 nan 8.230 nan 0.000 0.431 392 V N -0.729 119.032 119.914 -0.255 0.000 2.343 392 V HA -0.326 3.795 4.120 0.001 0.000 0.247 392 V C 2.208 178.131 176.094 -0.285 0.000 1.051 392 V CA 2.222 64.289 62.300 -0.388 0.000 1.036 392 V CB -1.057 30.410 31.823 -0.594 0.000 0.654 392 V HN 0.769 nan 8.190 nan 0.000 0.451 393 W N 1.387 122.525 121.300 -0.269 0.000 2.355 393 W HA -0.189 4.471 4.660 0.001 0.000 0.309 393 W C 2.579 178.938 176.519 -0.266 0.000 1.206 393 W CA 1.686 58.866 57.345 -0.276 0.000 1.284 393 W CB -0.265 28.669 29.460 -0.877 0.000 1.145 393 W HN 0.174 nan 8.180 nan 0.000 0.502 394 R N 0.163 120.491 120.500 -0.286 0.000 2.159 394 R HA -0.113 4.228 4.340 0.001 0.000 0.237 394 R C 2.162 178.294 176.300 -0.279 0.000 1.131 394 R CA 1.736 57.642 56.100 -0.323 0.000 0.982 394 R CB -0.483 29.694 30.300 -0.204 0.000 0.868 394 R HN 0.044 nan 8.270 nan 0.000 0.453 395 S N 0.535 116.070 115.700 -0.275 0.000 2.548 395 S HA 0.044 4.514 4.470 0.001 0.000 0.215 395 S C 1.543 176.045 174.600 -0.163 0.000 0.976 395 S CA -0.004 58.081 58.200 -0.191 0.000 0.908 395 S CB 0.198 63.229 63.200 -0.282 0.000 0.781 395 S HN 0.283 nan 8.310 nan 0.000 0.519 396 M N 1.779 121.215 119.600 -0.274 0.000 2.149 396 M HA -0.095 4.386 4.480 0.001 0.000 0.261 396 M C 0.960 177.115 176.300 -0.243 0.000 1.064 396 M CA 1.641 56.795 55.300 -0.244 0.000 1.102 396 M CB -0.093 32.335 32.600 -0.286 0.000 1.369 396 M HN 0.156 nan 8.290 nan 0.000 0.408 397 E N -0.782 119.213 120.200 -0.341 0.000 2.403 397 E HA 0.032 4.383 4.350 0.001 0.000 0.188 397 E C -0.590 175.629 176.600 -0.634 0.000 1.056 397 E CA -0.043 56.085 56.400 -0.453 0.000 0.892 397 E CB 0.126 29.514 29.700 -0.520 0.000 1.049 397 E HN 0.557 nan 8.360 nan 0.000 0.465 398 H N 0.540 119.519 119.070 -0.151 0.000 2.448 398 H HA 0.227 4.784 4.556 0.001 0.000 0.237 398 H C -2.550 172.721 175.328 -0.094 0.000 1.391 398 H CA -2.254 53.725 56.048 -0.115 0.000 1.477 398 H CB 0.531 30.219 29.762 -0.123 0.000 1.520 398 H HN 0.020 nan 8.280 nan 0.000 0.502 399 P HA 0.009 nan 4.420 nan 0.000 0.262 399 P C 1.182 178.489 177.300 0.010 0.000 1.182 399 P CA 1.161 64.249 63.100 -0.020 0.000 0.761 399 P CB 0.614 32.295 31.700 -0.031 0.000 0.795 400 G N 1.719 110.527 108.800 0.013 0.000 2.179 400 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 400 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 400 G C 0.013 174.963 174.900 0.084 0.000 0.977 400 G CA -0.017 45.109 45.100 0.043 0.000 0.641 400 G HN 0.557 nan 8.290 nan 0.000 0.533 401 K N -0.535 119.900 120.400 0.059 0.000 2.385 401 K HA 0.720 5.041 4.320 0.001 0.000 0.248 401 K C -0.508 176.063 176.600 -0.047 0.000 0.955 401 K CA -0.906 55.421 56.287 0.067 0.000 0.816 401 K CB 2.089 34.610 32.500 0.036 0.000 1.250 401 K HN 0.079 nan 8.250 nan 0.000 0.434 402 L N 3.199 124.370 121.223 -0.086 0.000 2.298 402 L HA 0.401 4.741 4.340 0.001 0.000 0.284 402 L C -0.333 176.333 176.870 -0.340 0.000 1.013 402 L CA -0.720 53.882 54.840 -0.397 0.000 0.824 402 L CB 1.217 42.779 42.059 -0.828 0.000 1.221 402 L HN 0.431 nan 8.230 nan 0.000 0.418 403 L N 3.513 124.500 121.223 -0.392 0.000 2.422 403 L HA 0.199 4.540 4.340 0.001 0.000 0.256 403 L C 0.652 177.334 176.870 -0.313 0.000 1.202 403 L CA -0.041 54.613 54.840 -0.309 0.000 1.119 403 L CB -0.085 41.765 42.059 -0.348 0.000 1.383 403 L HN 0.522 nan 8.230 nan 0.000 0.411 404 F N 2.433 122.283 119.950 -0.166 0.000 2.126 404 F HA -0.059 4.469 4.527 0.002 0.000 0.299 404 F C 1.494 177.201 175.800 -0.155 0.000 1.096 404 F CA 1.229 59.146 58.000 -0.139 0.000 1.255 404 F CB -0.169 38.770 39.000 -0.100 0.000 0.997 404 F HN 0.508 nan 8.300 nan 0.000 0.479 405 A N -1.837 120.975 122.820 -0.014 0.000 2.594 405 A HA 0.526 4.847 4.320 0.001 0.000 0.291 405 A C -2.086 175.326 177.584 -0.287 0.000 1.105 405 A CA -1.148 50.773 52.037 -0.194 0.000 0.694 405 A CB 0.461 19.354 19.000 -0.178 0.000 1.291 405 A HN -0.160 nan 8.150 nan 0.000 0.410 406 P HA -0.129 nan 4.420 nan 0.000 0.218 406 P C 0.605 177.780 177.300 -0.207 0.000 1.146 406 P CA 1.774 64.651 63.100 -0.372 0.000 0.813 406 P CB 0.099 31.498 31.700 -0.501 0.000 0.778 407 N N -1.214 117.358 118.700 -0.214 0.000 2.238 407 N HA 0.100 4.841 4.740 0.001 0.000 0.222 407 N C -0.218 175.199 175.510 -0.154 0.000 1.133 407 N CA -0.059 52.888 53.050 -0.171 0.000 0.854 407 N CB -0.118 38.154 38.487 -0.358 0.000 1.041 407 N HN 0.071 nan 8.380 nan 0.000 0.510 408 L N 0.883 122.041 121.223 -0.109 0.000 2.475 408 L HA 0.455 4.796 4.340 0.001 0.000 0.253 408 L C -1.650 175.246 176.870 0.044 0.000 1.483 408 L CA -0.654 54.167 54.840 -0.032 0.000 0.869 408 L CB 1.004 43.050 42.059 -0.021 0.000 1.086 408 L HN 0.088 nan 8.230 nan 0.000 0.514 409 L N 3.268 124.493 121.223 0.003 0.000 2.295 409 L HA 0.636 4.977 4.340 0.001 0.000 0.281 409 L C -1.388 175.527 176.870 0.075 0.000 1.018 409 L CA -0.056 54.781 54.840 -0.004 0.000 0.841 409 L CB 0.970 42.959 42.059 -0.118 0.000 1.218 409 L HN 0.311 nan 8.230 nan 0.000 0.424 410 L N 3.753 125.098 121.223 0.204 0.000 2.334 410 L HA 0.606 4.947 4.340 0.001 0.000 0.273 410 L C -0.573 176.513 176.870 0.360 0.000 1.013 410 L CA -0.998 54.014 54.840 0.286 0.000 0.816 410 L CB 1.918 44.248 42.059 0.452 0.000 1.278 410 L HN 0.606 nan 8.230 nan 0.000 0.431 411 D N 0.116 120.621 120.400 0.176 0.000 2.487 411 D HA 0.252 4.893 4.640 0.001 0.000 0.262 411 D C 0.828 176.960 176.300 -0.281 0.000 1.130 411 D CA -0.781 53.278 54.000 0.098 0.000 1.038 411 D CB 0.943 41.758 40.800 0.025 0.000 1.142 411 D HN 0.309 nan 8.370 nan 0.000 0.575 412 R N -0.680 119.626 120.500 -0.323 0.000 2.117 412 R HA -0.164 4.177 4.340 0.001 0.000 0.243 412 R C 1.092 177.098 176.300 -0.491 0.000 1.143 412 R CA 1.405 57.150 56.100 -0.592 0.000 0.968 412 R CB -0.226 29.949 30.300 -0.209 0.000 0.863 412 R HN 0.442 nan 8.270 nan 0.000 0.444 413 N N 0.397 118.932 118.700 -0.274 0.000 2.331 413 N HA -0.111 4.630 4.740 0.001 0.000 0.180 413 N C 1.493 176.887 175.510 -0.192 0.000 1.019 413 N CA 0.964 53.900 53.050 -0.191 0.000 0.881 413 N CB 0.011 38.430 38.487 -0.113 0.000 0.972 413 N HN 0.387 nan 8.380 nan 0.000 0.435 414 Q N -0.418 119.253 119.800 -0.215 0.000 2.172 414 Q HA 0.059 4.400 4.340 0.001 0.000 0.200 414 Q C 2.058 177.933 176.000 -0.209 0.000 0.964 414 Q CA 1.114 56.823 55.803 -0.156 0.000 0.855 414 Q CB -0.167 28.526 28.738 -0.076 0.000 0.918 414 Q HN 0.346 nan 8.270 nan 0.000 0.444 415 G N 1.619 110.130 108.800 -0.482 0.000 2.450 415 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 415 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 415 G C 1.245 176.022 174.900 -0.205 0.000 1.130 415 G CA 0.542 45.375 45.100 -0.445 0.000 0.760 415 G HN 0.210 nan 8.290 nan 0.000 0.557 416 K N -0.367 119.904 120.400 -0.215 0.000 2.360 416 K HA -0.052 4.268 4.320 0.001 0.000 0.201 416 K C 2.242 178.800 176.600 -0.069 0.000 1.046 416 K CA 0.774 56.989 56.287 -0.119 0.000 0.945 416 K CB -0.252 32.180 32.500 -0.113 0.000 0.750 416 K HN 0.347 nan 8.250 nan 0.000 0.464 417 C N 0.693 119.952 119.300 -0.069 0.000 2.472 417 C HA 0.039 4.500 4.460 0.001 0.000 0.278 417 C C 0.962 175.943 174.990 -0.015 0.000 1.447 417 C CA -0.217 58.777 59.018 -0.040 0.000 1.773 417 C CB -0.434 27.280 27.740 -0.045 0.000 1.793 417 C HN 0.021 nan 8.230 nan 0.000 0.544 418 V N 1.497 121.413 119.914 0.004 0.000 2.347 418 V HA 0.479 4.600 4.120 0.001 0.000 0.280 418 V C 0.361 176.501 176.094 0.078 0.000 1.021 418 V CA -0.275 62.056 62.300 0.050 0.000 0.847 418 V CB 0.638 32.514 31.823 0.088 0.000 0.990 418 V HN 0.478 nan 8.190 nan 0.000 0.444 419 E N 2.991 123.239 120.200 0.080 0.000 2.558 419 E HA 0.370 4.720 4.350 0.001 0.000 0.255 419 E C 1.472 178.160 176.600 0.145 0.000 0.968 419 E CA 0.577 57.026 56.400 0.081 0.000 0.939 419 E CB -0.189 29.554 29.700 0.071 0.000 0.921 419 E HN 2.017 nan 8.360 nan 0.000 0.477 420 G N 1.714 110.520 108.800 0.010 0.000 2.176 420 G HA2 -0.358 3.603 3.960 0.001 0.000 0.253 420 G HA3 -0.358 3.603 3.960 0.001 0.000 0.253 420 G C 1.184 175.775 174.900 -0.515 0.000 0.979 420 G CA 0.984 45.985 45.100 -0.164 0.000 0.641 420 G HN 0.885 nan 8.290 nan 0.000 0.530 421 M N 0.769 120.217 119.600 -0.254 0.000 2.334 421 M HA 0.096 4.577 4.480 0.001 0.000 0.266 421 M C 2.661 178.958 176.300 -0.006 0.000 1.082 421 M CA 1.980 57.195 55.300 -0.141 0.000 1.141 421 M CB -0.041 32.651 32.600 0.153 0.000 1.380 421 M HN 0.452 nan 8.290 nan 0.000 0.440 422 V N -0.674 119.225 119.914 -0.026 0.000 2.332 422 V HA -0.249 3.872 4.120 0.001 0.000 0.248 422 V C 1.737 177.865 176.094 0.058 0.000 1.055 422 V CA 2.099 64.401 62.300 0.003 0.000 1.038 422 V CB -1.531 30.256 31.823 -0.060 0.000 0.651 422 V HN 0.417 nan 8.190 nan 0.000 0.450 423 E N 0.955 121.157 120.200 0.002 0.000 2.085 423 E HA -0.121 4.230 4.350 0.001 0.000 0.194 423 E C 1.977 178.604 176.600 0.045 0.000 0.994 423 E CA 1.812 58.222 56.400 0.016 0.000 0.801 423 E CB -0.548 29.145 29.700 -0.011 0.000 0.743 423 E HN 0.693 nan 8.360 nan 0.000 0.453 424 I N -0.455 120.133 120.570 0.030 0.000 2.406 424 I HA -0.147 4.024 4.170 0.001 0.000 0.249 424 I C 1.861 178.033 176.117 0.092 0.000 1.122 424 I CA 0.438 61.763 61.300 0.042 0.000 1.431 424 I CB -0.136 37.870 38.000 0.010 0.000 1.087 424 I HN 0.015 nan 8.210 nan 0.000 0.424 425 F N 2.080 122.030 119.950 -0.000 0.000 2.091 425 F HA -0.324 4.203 4.527 0.001 0.000 0.299 425 F C 2.200 177.993 175.800 -0.012 0.000 1.103 425 F CA 1.977 59.988 58.000 0.018 0.000 1.228 425 F CB -0.287 38.732 39.000 0.032 0.000 0.984 425 F HN 0.119 nan 8.300 nan 0.000 0.477 426 D N -0.332 120.222 120.400 0.257 0.000 2.144 426 D HA -0.205 4.435 4.640 0.001 0.000 0.199 426 D C 2.391 178.726 176.300 0.057 0.000 0.984 426 D CA 1.504 55.589 54.000 0.141 0.000 0.834 426 D CB -0.362 40.491 40.800 0.089 0.000 0.955 426 D HN 0.336 nan 8.370 nan 0.000 0.465 427 M N -0.178 119.448 119.600 0.044 0.000 2.117 427 M HA -0.103 4.377 4.480 0.001 0.000 0.262 427 M C 2.265 178.538 176.300 -0.045 0.000 1.065 427 M CA 0.965 56.277 55.300 0.020 0.000 1.114 427 M CB -0.179 32.457 32.600 0.060 0.000 1.361 427 M HN -0.004 nan 8.290 nan 0.000 0.408 428 L N -0.057 121.110 121.223 -0.092 0.000 2.056 428 L HA -0.199 4.142 4.340 0.001 0.000 0.207 428 L C 2.341 179.077 176.870 -0.223 0.000 1.078 428 L CA 1.056 55.776 54.840 -0.201 0.000 0.749 428 L CB -0.554 41.319 42.059 -0.309 0.000 0.901 428 L HN 0.302 nan 8.230 nan 0.000 0.433 429 L N -0.561 120.569 121.223 -0.156 0.000 2.046 429 L HA -0.208 4.133 4.340 0.001 0.000 0.208 429 L C 2.861 179.670 176.870 -0.101 0.000 1.077 429 L CA 1.184 55.957 54.840 -0.111 0.000 0.747 429 L CB -0.716 41.349 42.059 0.010 0.000 0.896 429 L HN 0.253 nan 8.230 nan 0.000 0.432 430 A N -0.471 122.304 122.820 -0.075 0.000 1.940 430 A HA -0.201 4.120 4.320 0.001 0.000 0.219 430 A C 2.340 179.857 177.584 -0.112 0.000 1.176 430 A CA 2.341 54.333 52.037 -0.075 0.000 0.631 430 A CB -0.848 18.119 19.000 -0.056 0.000 0.814 430 A HN 0.422 nan 8.150 nan 0.000 0.446 431 T N -0.799 113.660 114.554 -0.158 0.000 2.812 431 T HA -0.109 4.242 4.350 0.001 0.000 0.264 431 T C 2.250 176.737 174.700 -0.356 0.000 1.042 431 T CA 1.507 63.474 62.100 -0.220 0.000 1.140 431 T CB -0.357 68.358 68.868 -0.254 0.000 0.870 431 T HN 0.518 nan 8.240 nan 0.000 0.445 432 S N 1.069 116.542 115.700 -0.378 0.000 2.359 432 S HA -0.164 4.307 4.470 0.001 0.000 0.224 432 S C 2.360 176.880 174.600 -0.133 0.000 1.035 432 S CA 1.793 59.787 58.200 -0.344 0.000 1.018 432 S CB -0.604 62.431 63.200 -0.275 0.000 0.876 432 S HN 0.453 nan 8.310 nan 0.000 0.448 433 S N 1.027 116.671 115.700 -0.094 0.000 2.370 433 S HA -0.139 4.332 4.470 0.001 0.000 0.226 433 S C 1.894 176.504 174.600 0.016 0.000 1.033 433 S CA 1.644 59.822 58.200 -0.037 0.000 1.011 433 S CB -0.494 62.683 63.200 -0.038 0.000 0.852 433 S HN 0.609 nan 8.310 nan 0.000 0.457 434 R N 0.687 121.205 120.500 0.030 0.000 2.081 434 R HA -0.056 4.285 4.340 0.001 0.000 0.235 434 R C 1.756 178.194 176.300 0.231 0.000 1.131 434 R CA 1.464 57.623 56.100 0.098 0.000 0.960 434 R CB -0.674 29.674 30.300 0.080 0.000 0.856 434 R HN 0.283 nan 8.270 nan 0.000 0.436 435 F N 0.662 120.607 119.950 -0.008 0.000 2.161 435 F HA -0.078 4.449 4.527 0.001 0.000 0.300 435 F C 2.446 178.245 175.800 -0.002 0.000 1.089 435 F CA 1.443 59.457 58.000 0.023 0.000 1.282 435 F CB -0.603 38.418 39.000 0.034 0.000 1.010 435 F HN 0.074 nan 8.300 nan 0.000 0.485 436 R N 0.123 120.722 120.500 0.166 0.000 2.075 436 R HA -0.178 4.163 4.340 0.001 0.000 0.232 436 R C 2.320 178.641 176.300 0.034 0.000 1.126 436 R CA 1.624 57.755 56.100 0.051 0.000 0.963 436 R CB -0.317 29.983 30.300 0.001 0.000 0.858 436 R HN 0.392 nan 8.270 nan 0.000 0.435 437 M N -0.977 118.648 119.600 0.041 0.000 2.296 437 M HA -0.078 4.403 4.480 0.001 0.000 0.265 437 M C 1.496 177.809 176.300 0.021 0.000 1.064 437 M CA 1.721 57.034 55.300 0.022 0.000 1.109 437 M CB 0.040 32.651 32.600 0.018 0.000 1.396 437 M HN 0.047 nan 8.290 nan 0.000 0.430 438 M N 0.271 119.892 119.600 0.035 0.000 2.556 438 M HA 0.090 4.571 4.480 0.001 0.000 0.245 438 M C 0.294 176.598 176.300 0.007 0.000 1.128 438 M CA 0.133 55.442 55.300 0.016 0.000 1.069 438 M CB -0.361 32.243 32.600 0.008 0.000 1.469 438 M HN 0.506 nan 8.290 nan 0.000 0.494 439 N N 2.082 120.792 118.700 0.017 0.000 2.714 439 N HA -0.175 4.566 4.740 0.001 0.000 0.253 439 N C -0.781 174.744 175.510 0.024 0.000 1.024 439 N CA 0.133 53.192 53.050 0.015 0.000 0.726 439 N CB -1.148 37.342 38.487 0.004 0.000 0.908 439 N HN 0.289 nan 8.380 nan 0.000 0.542 440 L N 0.692 121.928 121.223 0.022 0.000 2.559 440 L HA 0.075 4.416 4.340 0.001 0.000 0.274 440 L C 0.481 177.448 176.870 0.163 0.000 1.205 440 L CA 0.785 55.629 54.840 0.006 0.000 0.907 440 L CB 0.474 42.417 42.059 -0.193 0.000 1.153 440 L HN 0.214 nan 8.230 nan 0.000 0.490 441 Q N 3.494 123.358 119.800 0.106 0.000 2.227 441 Q HA 0.291 4.632 4.340 0.001 0.000 0.245 441 Q C 1.033 177.088 176.000 0.093 0.000 0.926 441 Q CA 0.360 56.252 55.803 0.149 0.000 0.895 441 Q CB 1.400 30.176 28.738 0.063 0.000 1.230 441 Q HN 0.876 nan 8.270 nan 0.000 0.450 442 G N 1.552 110.438 108.800 0.144 0.000 2.442 442 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 442 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 442 G C 0.944 175.774 174.900 -0.116 0.000 1.141 442 G CA 0.800 45.809 45.100 -0.152 0.000 0.763 442 G HN 0.557 nan 8.290 nan 0.000 0.554 443 E N 0.569 120.754 120.200 -0.025 0.000 2.150 443 E HA -0.018 4.333 4.350 0.001 0.000 0.193 443 E C 2.395 178.964 176.600 -0.053 0.000 0.985 443 E CA 1.075 57.460 56.400 -0.024 0.000 0.814 443 E CB -0.093 29.613 29.700 0.011 0.000 0.752 443 E HN 0.601 nan 8.360 nan 0.000 0.466 444 E N -0.176 119.990 120.200 -0.056 0.000 2.072 444 E HA -0.153 4.198 4.350 0.001 0.000 0.191 444 E C 1.752 178.280 176.600 -0.121 0.000 0.985 444 E CA 0.750 57.106 56.400 -0.072 0.000 0.801 444 E CB -0.203 29.459 29.700 -0.063 0.000 0.750 444 E HN 0.239 nan 8.360 nan 0.000 0.452 445 F N 2.040 121.776 119.950 -0.356 0.000 2.069 445 F HA -0.249 4.278 4.527 0.001 0.000 0.298 445 F C 2.238 177.846 175.800 -0.318 0.000 1.113 445 F CA 1.686 59.410 58.000 -0.459 0.000 1.214 445 F CB -0.594 37.808 39.000 -0.998 0.000 0.978 445 F HN -0.073 nan 8.300 nan 0.000 0.474 446 V N -1.263 118.335 119.914 -0.526 0.000 2.490 446 V HA -0.271 3.850 4.120 0.001 0.000 0.250 446 V C 2.397 178.328 176.094 -0.271 0.000 1.061 446 V CA 1.745 63.756 62.300 -0.482 0.000 1.064 446 V CB -1.985 29.729 31.823 -0.182 0.000 0.670 446 V HN 0.557 nan 8.190 nan 0.000 0.461 447 C N 0.337 119.529 119.300 -0.181 0.000 2.413 447 C HA -0.051 4.410 4.460 0.001 0.000 0.276 447 C C 2.776 177.702 174.990 -0.107 0.000 1.236 447 C CA 1.435 60.392 59.018 -0.101 0.000 1.735 447 C CB -1.286 26.417 27.740 -0.062 0.000 2.031 447 C HN 0.618 nan 8.230 nan 0.000 0.474 448 L N 0.604 121.733 121.223 -0.157 0.000 2.046 448 L HA -0.186 4.155 4.340 0.001 0.000 0.208 448 L C 2.646 179.443 176.870 -0.121 0.000 1.077 448 L CA 1.655 56.430 54.840 -0.109 0.000 0.747 448 L CB -0.696 41.310 42.059 -0.088 0.000 0.896 448 L HN 0.414 nan 8.230 nan 0.000 0.432 449 K N -0.259 119.971 120.400 -0.284 0.000 2.148 449 K HA -0.121 4.200 4.320 0.001 0.000 0.204 449 K C 2.194 178.855 176.600 0.101 0.000 1.050 449 K CA 1.358 57.510 56.287 -0.226 0.000 0.942 449 K CB 0.120 32.247 32.500 -0.622 0.000 0.724 449 K HN 0.125 nan 8.250 nan 0.000 0.446 450 S N 0.887 116.660 115.700 0.123 0.000 2.387 450 S HA -0.045 4.426 4.470 0.001 0.000 0.226 450 S C 1.795 176.431 174.600 0.061 0.000 1.026 450 S CA 0.939 59.217 58.200 0.130 0.000 0.972 450 S CB -0.146 63.071 63.200 0.029 0.000 0.814 450 S HN 0.261 nan 8.310 nan 0.000 0.477 451 I N 1.364 121.955 120.570 0.035 0.000 2.226 451 I HA -0.197 3.974 4.170 0.001 0.000 0.245 451 I C 2.017 178.171 176.117 0.063 0.000 1.100 451 I CA 1.186 62.510 61.300 0.040 0.000 1.374 451 I CB -0.382 37.637 38.000 0.032 0.000 1.057 451 I HN 0.250 nan 8.210 nan 0.000 0.413 452 I N 0.171 120.782 120.570 0.067 0.000 2.163 452 I HA -0.332 3.839 4.170 0.001 0.000 0.243 452 I C 2.550 178.725 176.117 0.096 0.000 1.085 452 I CA 1.337 62.682 61.300 0.076 0.000 1.347 452 I CB -0.355 37.680 38.000 0.059 0.000 1.044 452 I HN 0.251 nan 8.210 nan 0.000 0.408 453 L N 0.660 121.964 121.223 0.135 0.000 2.012 453 L HA -0.209 4.132 4.340 0.001 0.000 0.210 453 L C 2.200 179.140 176.870 0.116 0.000 1.073 453 L CA 1.986 56.905 54.840 0.131 0.000 0.748 453 L CB -0.412 41.692 42.059 0.076 0.000 0.891 453 L HN 0.152 nan 8.230 nan 0.000 0.431 454 L N -0.867 120.411 121.223 0.092 0.000 2.270 454 L HA -0.057 4.284 4.340 0.001 0.000 0.210 454 L C 2.308 179.201 176.870 0.038 0.000 1.104 454 L CA 1.079 55.974 54.840 0.091 0.000 0.804 454 L CB -0.566 41.527 42.059 0.058 0.000 0.937 454 L HN 0.475 nan 8.230 nan 0.000 0.450 455 N N -0.563 118.161 118.700 0.039 0.000 2.402 455 N HA -0.085 4.656 4.740 0.001 0.000 0.174 455 N C 1.748 177.275 175.510 0.030 0.000 1.027 455 N CA 0.687 53.751 53.050 0.022 0.000 0.891 455 N CB 0.376 38.927 38.487 0.106 0.000 1.016 455 N HN 0.114 nan 8.380 nan 0.000 0.439 456 S N -0.416 115.318 115.700 0.057 0.000 2.402 456 S HA -0.018 4.453 4.470 0.001 0.000 0.229 456 S C 1.624 176.243 174.600 0.032 0.000 1.021 456 S CA 1.164 59.410 58.200 0.078 0.000 0.974 456 S CB -0.148 63.082 63.200 0.050 0.000 0.800 456 S HN 0.543 nan 8.310 nan 0.000 0.484 457 G N -0.057 108.696 108.800 -0.077 0.000 3.126 457 G HA2 0.134 4.094 3.960 0.001 0.000 0.224 457 G HA3 0.134 4.094 3.960 0.001 0.000 0.224 457 G C 1.029 175.682 174.900 -0.412 0.000 1.142 457 G CA -0.084 44.900 45.100 -0.194 0.000 0.759 457 G HN 0.364 nan 8.290 nan 0.000 0.550 458 V N -0.007 119.637 119.914 -0.450 0.000 2.970 458 V HA 0.013 4.134 4.120 0.001 0.000 0.260 458 V C 1.850 177.650 176.094 -0.490 0.000 1.100 458 V CA 1.096 63.032 62.300 -0.607 0.000 1.122 458 V CB -0.468 31.093 31.823 -0.437 0.000 0.721 458 V HN 0.547 nan 8.190 nan 0.000 0.483 459 Y N 0.322 120.572 120.300 -0.083 0.000 2.511 459 Y HA 0.093 4.644 4.550 0.002 0.000 0.279 459 Y C 1.957 177.855 175.900 -0.004 0.000 1.157 459 Y CA 0.833 58.936 58.100 0.005 0.000 1.300 459 Y CB 0.017 38.495 38.460 0.030 0.000 1.052 459 Y HN 0.438 nan 8.280 nan 0.000 0.529 460 T N -3.359 111.216 114.554 0.036 0.000 3.252 460 T HA 0.279 4.630 4.350 0.001 0.000 0.286 460 T C 0.066 174.710 174.700 -0.094 0.000 1.013 460 T CA -0.374 61.770 62.100 0.073 0.000 0.914 460 T CB -1.000 67.984 68.868 0.193 0.000 1.131 460 T HN -0.040 nan 8.240 nan 0.000 0.529 466 L N 1.591 122.786 121.223 -0.046 0.000 2.042 466 L HA 0.096 4.437 4.340 0.001 0.000 0.210 466 L C 3.191 180.023 176.870 -0.063 0.000 1.076 466 L CA 3.584 58.397 54.840 -0.045 0.000 0.749 466 L CB -0.684 41.351 42.059 -0.039 0.000 0.893 466 L HN 1.017 nan 8.230 nan 0.000 0.432 467 K N -1.532 118.818 120.400 -0.082 0.000 2.057 467 K HA -0.162 4.159 4.320 0.001 0.000 0.207 467 K C 2.390 178.904 176.600 -0.142 0.000 1.049 467 K CA 1.764 57.985 56.287 -0.109 0.000 0.931 467 K CB -1.510 30.919 32.500 -0.119 0.000 0.714 467 K HN 0.442 nan 8.250 nan 0.000 0.440 468 S N 0.138 115.749 115.700 -0.148 0.000 2.368 468 S HA -0.042 4.429 4.470 0.001 0.000 0.225 468 S C 2.074 176.594 174.600 -0.134 0.000 1.030 468 S CA 1.208 59.291 58.200 -0.194 0.000 0.999 468 S CB -0.372 62.739 63.200 -0.150 0.000 0.844 468 S HN 0.493 nan 8.310 nan 0.000 0.459 469 L N 0.943 122.124 121.223 -0.070 0.000 2.042 469 L HA -0.132 4.209 4.340 0.001 0.000 0.210 469 L C 2.611 179.461 176.870 -0.034 0.000 1.076 469 L CA 1.649 56.472 54.840 -0.028 0.000 0.749 469 L CB -0.620 41.433 42.059 -0.009 0.000 0.893 469 L HN 0.387 nan 8.230 nan 0.000 0.432 470 E N -0.315 119.851 120.200 -0.057 0.000 2.077 470 E HA -0.203 4.147 4.350 0.001 0.000 0.193 470 E C 2.165 178.729 176.600 -0.061 0.000 0.989 470 E CA 0.986 57.355 56.400 -0.052 0.000 0.800 470 E CB -0.000 29.656 29.700 -0.073 0.000 0.746 470 E HN 0.442 nan 8.360 nan 0.000 0.452 471 E N 1.085 121.210 120.200 -0.125 0.000 2.051 471 E HA -0.177 4.174 4.350 0.001 0.000 0.192 471 E C 1.972 178.507 176.600 -0.108 0.000 0.991 471 E CA 0.991 57.296 56.400 -0.158 0.000 0.799 471 E CB -0.107 29.389 29.700 -0.340 0.000 0.748 471 E HN 0.237 nan 8.360 nan 0.000 0.449 472 K N 0.719 121.046 120.400 -0.121 0.000 2.057 472 K HA -0.173 4.148 4.320 0.001 0.000 0.207 472 K C 1.990 178.504 176.600 -0.143 0.000 1.049 472 K CA 1.468 57.675 56.287 -0.134 0.000 0.931 472 K CB -0.174 32.306 32.500 -0.033 0.000 0.714 472 K HN 0.048 nan 8.250 nan 0.000 0.440 473 D N 0.285 120.690 120.400 0.009 0.000 2.123 473 D HA -0.223 4.417 4.640 0.001 0.000 0.196 473 D C 1.940 178.285 176.300 0.075 0.000 0.992 473 D CA 1.406 55.455 54.000 0.082 0.000 0.833 473 D CB 0.040 40.883 40.800 0.073 0.000 0.954 473 D HN 0.245 nan 8.370 nan 0.000 0.455 474 H N -0.324 118.718 119.070 -0.046 0.000 2.321 474 H HA -0.025 4.532 4.556 0.002 0.000 0.300 474 H C 2.050 177.352 175.328 -0.042 0.000 1.087 474 H CA 1.814 57.836 56.048 -0.043 0.000 1.319 474 H CB -0.328 29.394 29.762 -0.067 0.000 1.379 474 H HN 0.235 nan 8.280 nan 0.000 0.501 475 I N -0.203 120.296 120.570 -0.118 0.000 2.226 475 I HA -0.317 3.853 4.170 0.001 0.000 0.245 475 I C 2.250 178.286 176.117 -0.134 0.000 1.100 475 I CA 1.342 62.540 61.300 -0.169 0.000 1.374 475 I CB -0.328 37.585 38.000 -0.144 0.000 1.057 475 I HN 0.429 nan 8.210 nan 0.000 0.413 476 H N 0.760 119.811 119.070 -0.033 0.000 2.387 476 H HA -0.060 4.497 4.556 0.002 0.000 0.299 476 H C 2.419 177.722 175.328 -0.043 0.000 1.090 476 H CA 1.212 57.245 56.048 -0.025 0.000 1.332 476 H CB -0.247 29.515 29.762 -0.001 0.000 1.386 476 H HN 0.312 nan 8.280 nan 0.000 0.516 477 R N -0.054 120.474 120.500 0.046 0.000 2.075 477 R HA -0.056 4.285 4.340 0.001 0.000 0.232 477 R C 2.440 178.700 176.300 -0.067 0.000 1.126 477 R CA 1.042 57.135 56.100 -0.012 0.000 0.963 477 R CB -0.135 30.153 30.300 -0.020 0.000 0.858 477 R HN 0.073 nan 8.270 nan 0.000 0.435 478 V N 1.427 121.247 119.914 -0.157 0.000 2.358 478 V HA -0.199 3.922 4.120 0.001 0.000 0.246 478 V C 2.280 178.337 176.094 -0.062 0.000 1.047 478 V CA 1.494 63.704 62.300 -0.149 0.000 1.035 478 V CB -0.394 31.288 31.823 -0.235 0.000 0.658 478 V HN 0.270 nan 8.190 nan 0.000 0.452 479 L N -0.131 121.076 121.223 -0.025 0.000 2.042 479 L HA -0.217 4.123 4.340 0.001 0.000 0.210 479 L C 2.404 179.287 176.870 0.020 0.000 1.076 479 L CA 1.628 56.479 54.840 0.018 0.000 0.749 479 L CB -0.725 41.376 42.059 0.071 0.000 0.893 479 L HN 0.346 nan 8.230 nan 0.000 0.432 480 D N -0.061 120.352 120.400 0.021 0.000 2.123 480 D HA -0.220 4.421 4.640 0.001 0.000 0.196 480 D C 2.110 178.413 176.300 0.003 0.000 0.992 480 D CA 1.198 55.207 54.000 0.015 0.000 0.833 480 D CB -0.036 40.773 40.800 0.015 0.000 0.954 480 D HN 0.210 nan 8.370 nan 0.000 0.455 481 K N 0.391 120.784 120.400 -0.011 0.000 2.097 481 K HA -0.074 4.247 4.320 0.001 0.000 0.206 481 K C 2.152 178.744 176.600 -0.013 0.000 1.049 481 K CA 0.765 57.041 56.287 -0.018 0.000 0.933 481 K CB -0.068 32.412 32.500 -0.034 0.000 0.717 481 K HN 0.101 nan 8.250 nan 0.000 0.442 482 I N 0.285 120.849 120.570 -0.011 0.000 2.315 482 I HA -0.230 3.941 4.170 0.001 0.000 0.248 482 I C 1.987 178.109 176.117 0.008 0.000 1.117 482 I CA 1.145 62.442 61.300 -0.006 0.000 1.404 482 I CB -0.427 37.568 38.000 -0.008 0.000 1.071 482 I HN 0.206 nan 8.210 nan 0.000 0.419 483 T N 0.415 114.978 114.554 0.014 0.000 2.684 483 T HA -0.197 4.154 4.350 0.001 0.000 0.267 483 T C 1.492 176.210 174.700 0.028 0.000 1.036 483 T CA 1.748 63.862 62.100 0.023 0.000 1.148 483 T CB -0.372 68.511 68.868 0.026 0.000 0.863 483 T HN 0.315 nan 8.240 nan 0.000 0.436 484 D N 0.887 121.301 120.400 0.023 0.000 2.149 484 D HA -0.079 4.561 4.640 0.001 0.000 0.198 484 D C 2.295 178.625 176.300 0.051 0.000 0.990 484 D CA 1.266 55.284 54.000 0.031 0.000 0.839 484 D CB -0.665 40.141 40.800 0.011 0.000 0.948 484 D HN 0.355 nan 8.370 nan 0.000 0.460 485 T N 0.946 115.520 114.554 0.034 0.000 2.777 485 T HA -0.028 4.323 4.350 0.001 0.000 0.266 485 T C 2.248 177.002 174.700 0.090 0.000 1.040 485 T CA 0.379 62.511 62.100 0.054 0.000 1.141 485 T CB -0.235 68.642 68.868 0.015 0.000 0.868 485 T HN 0.110 nan 8.240 nan 0.000 0.444 486 L N 0.593 121.846 121.223 0.049 0.000 2.012 486 L HA -0.093 4.248 4.340 0.001 0.000 0.210 486 L C 2.503 179.399 176.870 0.043 0.000 1.073 486 L CA 0.978 55.839 54.840 0.036 0.000 0.748 486 L CB -0.522 41.548 42.059 0.019 0.000 0.891 486 L HN 0.241 nan 8.230 nan 0.000 0.431 487 I N -0.631 119.972 120.570 0.055 0.000 2.226 487 I HA -0.352 3.819 4.170 0.001 0.000 0.245 487 I C 2.562 178.716 176.117 0.061 0.000 1.100 487 I CA 1.648 62.979 61.300 0.052 0.000 1.374 487 I CB -1.422 36.612 38.000 0.056 0.000 1.057 487 I HN 0.480 nan 8.210 nan 0.000 0.413 488 H N 1.507 120.578 119.070 0.001 0.000 2.319 488 H HA -0.165 4.392 4.556 0.001 0.000 0.299 488 H C 2.355 177.682 175.328 -0.001 0.000 1.092 488 H CA 1.655 57.703 56.048 0.001 0.000 1.302 488 H CB -0.008 29.754 29.762 0.000 0.000 1.373 488 H HN 0.250 nan 8.280 nan 0.000 0.497 489 L N 0.080 121.266 121.223 -0.063 0.000 2.046 489 L HA -0.208 4.132 4.340 0.001 0.000 0.208 489 L C 3.055 179.855 176.870 -0.116 0.000 1.077 489 L CA 1.251 56.023 54.840 -0.113 0.000 0.747 489 L CB -0.306 41.753 42.059 -0.000 0.000 0.896 489 L HN 0.312 nan 8.230 nan 0.000 0.432 490 M N -0.904 118.655 119.600 -0.067 0.000 2.175 490 M HA -0.147 4.334 4.480 0.001 0.000 0.264 490 M C 2.495 178.751 176.300 -0.073 0.000 1.063 490 M CA 1.682 56.948 55.300 -0.056 0.000 1.119 490 M CB -0.461 32.119 32.600 -0.033 0.000 1.377 490 M HN 0.298 nan 8.290 nan 0.000 0.415 491 A N 0.377 123.145 122.820 -0.087 0.000 1.898 491 A HA -0.182 4.139 4.320 0.001 0.000 0.216 491 A C 2.151 179.666 177.584 -0.115 0.000 1.181 491 A CA 1.755 53.741 52.037 -0.084 0.000 0.620 491 A CB -0.590 18.374 19.000 -0.061 0.000 0.819 491 A HN 0.416 nan 8.150 nan 0.000 0.442 492 K N -0.463 119.816 120.400 -0.201 0.000 2.211 492 K HA -0.008 4.313 4.320 0.001 0.000 0.203 492 K C 1.756 178.290 176.600 -0.110 0.000 1.050 492 K CA 0.953 57.124 56.287 -0.193 0.000 0.945 492 K CB -0.205 32.099 32.500 -0.326 0.000 0.732 492 K HN 0.409 nan 8.250 nan 0.000 0.451 493 A N -0.254 122.509 122.820 -0.095 0.000 2.208 493 A HA 0.187 4.508 4.320 0.001 0.000 0.209 493 A C 1.247 178.803 177.584 -0.047 0.000 1.161 493 A CA 0.855 52.857 52.037 -0.059 0.000 0.782 493 A CB -0.136 18.835 19.000 -0.049 0.000 0.816 493 A HN 0.482 nan 8.150 nan 0.000 0.477 494 G N -1.298 107.472 108.800 -0.051 0.000 2.159 494 G HA2 -0.175 3.786 3.960 0.001 0.000 0.227 494 G HA3 -0.175 3.786 3.960 0.001 0.000 0.227 494 G C 0.084 174.961 174.900 -0.038 0.000 0.986 494 G CA 0.044 45.120 45.100 -0.039 0.000 0.651 494 G HN 0.386 nan 8.290 nan 0.000 0.523 495 L N 2.081 123.278 121.223 -0.044 0.000 2.439 495 L HA 0.403 4.743 4.340 0.001 0.000 0.269 495 L C 1.745 178.585 176.870 -0.050 0.000 1.179 495 L CA 0.221 55.033 54.840 -0.048 0.000 0.828 495 L CB 0.369 42.396 42.059 -0.053 0.000 1.106 495 L HN 0.438 nan 8.230 nan 0.000 0.467 496 T N -0.824 113.696 114.554 -0.056 0.000 2.748 496 T HA 0.159 4.510 4.350 0.001 0.000 0.304 496 T C 1.364 176.017 174.700 -0.077 0.000 1.041 496 T CA -0.609 61.457 62.100 -0.056 0.000 1.033 496 T CB 0.842 69.676 68.868 -0.057 0.000 0.995 496 T HN 0.479 nan 8.240 nan 0.000 0.536 497 L N 0.355 121.543 121.223 -0.059 0.000 2.042 497 L HA -0.170 4.171 4.340 0.001 0.000 0.210 497 L C 3.277 180.028 176.870 -0.199 0.000 1.076 497 L CA 1.874 56.681 54.840 -0.055 0.000 0.749 497 L CB -0.617 41.450 42.059 0.013 0.000 0.893 497 L HN 0.865 nan 8.230 nan 0.000 0.432 498 Q N -0.187 119.461 119.800 -0.253 0.000 2.061 498 Q HA -0.289 4.052 4.340 0.001 0.000 0.204 498 Q C 2.220 177.851 176.000 -0.615 0.000 0.984 498 Q CA 1.893 57.344 55.803 -0.587 0.000 0.846 498 Q CB -0.026 28.581 28.738 -0.218 0.000 0.902 498 Q HN 0.543 nan 8.270 nan 0.000 0.421 499 Q N -0.255 119.374 119.800 -0.286 0.000 2.124 499 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 499 Q C 2.157 178.059 176.000 -0.164 0.000 0.977 499 Q CA 1.621 57.314 55.803 -0.184 0.000 0.850 499 Q CB 0.018 28.693 28.738 -0.104 0.000 0.901 499 Q HN 0.491 nan 8.270 nan 0.000 0.429 500 Q N -0.311 119.394 119.800 -0.158 0.000 2.020 500 Q HA -0.206 4.135 4.340 0.001 0.000 0.202 500 Q C 2.173 178.155 176.000 -0.030 0.000 0.982 500 Q CA 1.700 57.458 55.803 -0.075 0.000 0.838 500 Q CB -0.300 28.414 28.738 -0.039 0.000 0.899 500 Q HN 0.720 nan 8.270 nan 0.000 0.423 501 H N -0.326 118.746 119.070 0.004 0.000 2.389 501 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 501 H C 1.671 177.003 175.328 0.007 0.000 1.081 501 H CA 0.959 57.011 56.048 0.006 0.000 1.345 501 H CB -0.060 29.706 29.762 0.006 0.000 1.393 501 H HN 0.302 nan 8.280 nan 0.000 0.520 502 Q N 0.760 120.580 119.800 0.033 0.000 2.084 502 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 502 Q C 2.599 178.626 176.000 0.044 0.000 0.978 502 Q CA 1.313 57.163 55.803 0.078 0.000 0.844 502 Q CB -0.024 28.713 28.738 -0.001 0.000 0.898 502 Q HN 0.436 nan 8.270 nan 0.000 0.426 503 R N 0.460 120.964 120.500 0.006 0.000 2.075 503 R HA -0.146 4.195 4.340 0.001 0.000 0.232 503 R C 2.277 178.589 176.300 0.021 0.000 1.126 503 R CA 0.781 56.884 56.100 0.006 0.000 0.963 503 R CB -0.237 30.055 30.300 -0.014 0.000 0.858 503 R HN 0.198 nan 8.270 nan 0.000 0.435 504 L N 0.874 122.117 121.223 0.034 0.000 2.013 504 L HA -0.178 4.163 4.340 0.001 0.000 0.212 504 L C 2.218 179.117 176.870 0.048 0.000 1.073 504 L CA 2.360 57.225 54.840 0.041 0.000 0.753 504 L CB -0.824 41.269 42.059 0.058 0.000 0.890 504 L HN 0.255 nan 8.230 nan 0.000 0.432 505 A N -1.287 121.571 122.820 0.063 0.000 1.902 505 A HA -0.267 4.054 4.320 0.001 0.000 0.217 505 A C 2.192 179.810 177.584 0.057 0.000 1.181 505 A CA 1.847 53.919 52.037 0.059 0.000 0.623 505 A CB -0.630 18.411 19.000 0.068 0.000 0.818 505 A HN 0.673 nan 8.150 nan 0.000 0.443 506 Q N -0.403 119.429 119.800 0.052 0.000 2.096 506 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 506 Q C 2.094 178.128 176.000 0.056 0.000 0.982 506 Q CA 1.592 57.426 55.803 0.053 0.000 0.850 506 Q CB -0.358 28.402 28.738 0.036 0.000 0.901 506 Q HN 0.690 nan 8.270 nan 0.000 0.422 507 L N 0.091 121.335 121.223 0.035 0.000 2.017 507 L HA -0.202 4.139 4.340 0.001 0.000 0.208 507 L C 2.246 179.149 176.870 0.055 0.000 1.073 507 L CA 1.000 55.855 54.840 0.025 0.000 0.745 507 L CB -0.398 41.657 42.059 -0.006 0.000 0.894 507 L HN 0.273 nan 8.230 nan 0.000 0.432 508 L N -0.668 120.588 121.223 0.055 0.000 2.217 508 L HA -0.171 4.169 4.340 0.001 0.000 0.211 508 L C 2.430 179.347 176.870 0.078 0.000 1.107 508 L CA 0.755 55.632 54.840 0.062 0.000 0.783 508 L CB -0.321 41.769 42.059 0.052 0.000 0.919 508 L HN 0.298 nan 8.230 nan 0.000 0.442 509 L N -0.312 120.964 121.223 0.090 0.000 2.201 509 L HA -0.194 4.147 4.340 0.001 0.000 0.212 509 L C 2.424 179.421 176.870 0.213 0.000 1.105 509 L CA 1.042 55.949 54.840 0.112 0.000 0.775 509 L CB -0.300 41.829 42.059 0.118 0.000 0.913 509 L HN 0.251 nan 8.230 nan 0.000 0.440 510 I N -0.180 120.526 120.570 0.227 0.000 2.335 510 I HA -0.322 3.849 4.170 0.001 0.000 0.251 510 I C 2.318 178.591 176.117 0.260 0.000 1.129 510 I CA 1.248 62.730 61.300 0.304 0.000 1.402 510 I CB -0.238 37.921 38.000 0.264 0.000 1.069 510 I HN 0.264 nan 8.210 nan 0.000 0.424 511 L N -0.260 121.062 121.223 0.165 0.000 2.191 511 L HA -0.206 4.134 4.340 0.001 0.000 0.212 511 L C 2.696 179.613 176.870 0.078 0.000 1.103 511 L CA 1.146 56.058 54.840 0.119 0.000 0.769 511 L CB -0.659 41.455 42.059 0.090 0.000 0.908 511 L HN 0.263 nan 8.230 nan 0.000 0.438 512 S N -0.955 114.758 115.700 0.022 0.000 2.368 512 S HA -0.184 4.287 4.470 0.001 0.000 0.225 512 S C 2.002 176.536 174.600 -0.109 0.000 1.030 512 S CA 0.948 59.094 58.200 -0.089 0.000 0.999 512 S CB -0.235 62.831 63.200 -0.225 0.000 0.844 512 S HN 0.475 nan 8.310 nan 0.000 0.459 513 H N 0.598 119.705 119.070 0.061 0.000 2.389 513 H HA 0.044 4.600 4.556 0.000 0.000 0.299 513 H C 2.234 177.618 175.328 0.094 0.000 1.081 513 H CA 1.563 57.655 56.048 0.073 0.000 1.345 513 H CB -0.383 29.410 29.762 0.051 0.000 1.393 513 H HN 0.436 nan 8.280 nan 0.000 0.520 514 I N 0.710 121.391 120.570 0.185 0.000 2.226 514 I HA -0.263 3.908 4.170 0.001 0.000 0.245 514 I C 2.852 179.005 176.117 0.061 0.000 1.100 514 I CA 1.090 62.453 61.300 0.105 0.000 1.374 514 I CB -0.143 37.917 38.000 0.100 0.000 1.057 514 I HN 0.053 nan 8.210 nan 0.000 0.413 515 R N 0.546 121.083 120.500 0.062 0.000 2.083 515 R HA -0.267 4.073 4.340 0.001 0.000 0.237 515 R C 2.396 178.722 176.300 0.043 0.000 1.137 515 R CA 1.987 58.108 56.100 0.035 0.000 0.951 515 R CB -0.740 29.580 30.300 0.034 0.000 0.851 515 R HN 0.407 nan 8.270 nan 0.000 0.434 516 H N -0.317 118.744 119.070 -0.015 0.000 2.319 516 H HA -0.092 4.466 4.556 0.003 0.000 0.299 516 H C 1.852 177.179 175.328 -0.001 0.000 1.092 516 H CA 2.690 58.733 56.048 -0.009 0.000 1.302 516 H CB -0.127 29.633 29.762 -0.003 0.000 1.373 516 H HN 0.209 nan 8.280 nan 0.000 0.497 517 M N -0.335 119.282 119.600 0.028 0.000 2.159 517 M HA -0.170 4.311 4.480 0.001 0.000 0.263 517 M C 2.599 178.843 176.300 -0.094 0.000 1.063 517 M CA 1.759 57.032 55.300 -0.045 0.000 1.110 517 M CB -0.211 32.394 32.600 0.007 0.000 1.374 517 M HN 0.486 nan 8.290 nan 0.000 0.411 518 S N 0.559 116.204 115.700 -0.092 0.000 2.368 518 S HA -0.122 4.349 4.470 0.001 0.000 0.225 518 S C 1.665 176.191 174.600 -0.124 0.000 1.030 518 S CA 1.317 59.433 58.200 -0.139 0.000 0.999 518 S CB -0.620 62.487 63.200 -0.155 0.000 0.844 518 S HN 0.431 nan 8.310 nan 0.000 0.459 519 N N 1.940 120.574 118.700 -0.111 0.000 2.120 519 N HA 0.004 4.744 4.740 0.001 0.000 0.188 519 N C 1.655 177.109 175.510 -0.092 0.000 1.024 519 N CA 1.184 54.180 53.050 -0.090 0.000 0.852 519 N CB -0.293 38.140 38.487 -0.090 0.000 1.003 519 N HN 0.401 nan 8.380 nan 0.000 0.424 520 K N 0.444 120.740 120.400 -0.172 0.000 2.148 520 K HA 0.017 4.337 4.320 0.001 0.000 0.204 520 K C 1.985 178.575 176.600 -0.017 0.000 1.050 520 K CA 0.780 56.990 56.287 -0.128 0.000 0.942 520 K CB -0.689 31.680 32.500 -0.217 0.000 0.724 520 K HN 0.243 nan 8.250 nan 0.000 0.446 521 G N 0.937 109.724 108.800 -0.023 0.000 2.394 521 G HA2 -0.237 3.723 3.960 0.001 0.000 0.215 521 G HA3 -0.237 3.723 3.960 0.001 0.000 0.215 521 G C 1.624 176.557 174.900 0.055 0.000 1.165 521 G CA 0.616 45.740 45.100 0.041 0.000 0.784 521 G HN 0.164 nan 8.290 nan 0.000 0.535 522 M N 0.615 120.224 119.600 0.015 0.000 2.117 522 M HA 0.049 4.530 4.480 0.001 0.000 0.262 522 M C 2.266 178.699 176.300 0.222 0.000 1.065 522 M CA 1.765 57.118 55.300 0.089 0.000 1.114 522 M CB -0.315 32.347 32.600 0.103 0.000 1.361 522 M HN 0.402 nan 8.290 nan 0.000 0.408 523 E N -1.342 118.962 120.200 0.174 0.000 2.085 523 E HA -0.297 4.054 4.350 0.001 0.000 0.194 523 E C 2.110 178.838 176.600 0.214 0.000 0.994 523 E CA 1.590 58.101 56.400 0.185 0.000 0.801 523 E CB -0.359 29.398 29.700 0.094 0.000 0.743 523 E HN 0.751 nan 8.360 nan 0.000 0.453 524 H N 0.382 119.493 119.070 0.069 0.000 2.293 524 H HA -0.110 4.447 4.556 0.002 0.000 0.300 524 H C 2.347 177.708 175.328 0.056 0.000 1.082 524 H CA 1.466 57.547 56.048 0.054 0.000 1.308 524 H CB -0.034 29.746 29.762 0.031 0.000 1.375 524 H HN 0.192 nan 8.280 nan 0.000 0.495 525 L N -0.002 121.162 121.223 -0.099 0.000 2.013 525 L HA -0.274 4.067 4.340 0.001 0.000 0.212 525 L C 2.554 179.348 176.870 -0.127 0.000 1.073 525 L CA 1.516 56.247 54.840 -0.181 0.000 0.753 525 L CB -0.725 41.254 42.059 -0.133 0.000 0.890 525 L HN 0.325 nan 8.230 nan 0.000 0.432 526 Y N 0.257 120.558 120.300 0.001 0.000 2.274 526 Y HA -0.247 4.303 4.550 0.001 0.000 0.290 526 Y C 3.049 178.952 175.900 0.004 0.000 1.145 526 Y CA 1.512 59.621 58.100 0.015 0.000 1.203 526 Y CB -0.526 37.954 38.460 0.033 0.000 0.984 526 Y HN 0.312 nan 8.280 nan 0.000 0.533 527 S N -0.785 115.006 115.700 0.151 0.000 2.474 527 S HA -0.192 4.279 4.470 0.001 0.000 0.235 527 S C 1.715 176.344 174.600 0.048 0.000 0.997 527 S CA 1.000 59.261 58.200 0.103 0.000 0.949 527 S CB -0.608 62.665 63.200 0.123 0.000 0.766 527 S HN 0.488 nan 8.310 nan 0.000 0.517 528 M N 1.143 120.738 119.600 -0.009 0.000 2.562 528 M HA 0.180 4.661 4.480 0.001 0.000 0.257 528 M C 1.137 177.433 176.300 -0.008 0.000 1.099 528 M CA 0.791 56.069 55.300 -0.036 0.000 1.099 528 M CB -1.023 31.514 32.600 -0.105 0.000 1.427 528 M HN 0.600 nan 8.290 nan 0.000 0.489 532 N N 1.385 120.063 118.700 -0.038 0.000 2.372 532 N HA 0.260 5.001 4.740 0.001 0.000 0.285 532 N C -0.127 175.319 175.510 -0.106 0.000 1.008 532 N CA -0.251 52.762 53.050 -0.061 0.000 0.880 532 N CB 2.448 40.898 38.487 -0.062 0.000 1.239 532 N HN -0.018 nan 8.380 nan 0.000 0.484 533 V N 0.331 120.152 119.914 -0.155 0.000 3.054 533 V HA 0.085 4.206 4.120 0.001 0.000 0.227 533 V C 0.632 176.644 176.094 -0.137 0.000 1.252 533 V CA 0.342 62.504 62.300 -0.230 0.000 1.279 533 V CB 0.554 31.986 31.823 -0.652 0.000 1.118 533 V HN 0.580 nan 8.190 nan 0.000 0.504 534 V N -0.100 119.743 119.914 -0.119 0.000 2.716 534 V HA 0.616 4.737 4.120 0.001 0.000 0.304 534 V C -2.509 173.409 176.094 -0.294 0.000 1.053 534 V CA -2.248 59.980 62.300 -0.120 0.000 0.984 534 V CB 0.642 32.539 31.823 0.124 0.000 1.021 534 V HN 0.328 nan 8.190 nan 0.000 0.467 535 P HA 0.226 nan 4.420 nan 0.000 0.271 535 P C 0.112 177.298 177.300 -0.189 0.000 1.226 535 P CA 0.183 63.046 63.100 -0.394 0.000 0.765 535 P CB 0.813 32.191 31.700 -0.537 0.000 0.835 536 S N 2.766 118.408 115.700 -0.096 0.000 2.600 536 S HA 0.008 4.479 4.470 0.001 0.000 0.265 536 S C 1.153 175.775 174.600 0.037 0.000 1.325 536 S CA -0.341 57.862 58.200 0.005 0.000 1.002 536 S CB 0.171 63.386 63.200 0.025 0.000 0.921 536 S HN 0.484 nan 8.310 nan 0.000 0.554 537 Y N 0.890 121.181 120.300 -0.014 0.000 2.128 537 Y HA -0.203 4.348 4.550 0.001 0.000 0.284 537 Y C 2.138 178.032 175.900 -0.009 0.000 1.154 537 Y CA 2.413 60.510 58.100 -0.005 0.000 1.149 537 Y CB -0.363 38.106 38.460 0.015 0.000 0.976 537 Y HN 0.792 nan 8.280 nan 0.000 0.505 538 D N -0.116 120.390 120.400 0.177 0.000 2.224 538 D HA -0.153 4.488 4.640 0.001 0.000 0.205 538 D C 2.295 178.589 176.300 -0.010 0.000 0.965 538 D CA 0.666 54.719 54.000 0.088 0.000 0.852 538 D CB -0.038 40.835 40.800 0.121 0.000 0.947 538 D HN 0.397 nan 8.370 nan 0.000 0.494 539 L N 0.687 121.894 121.223 -0.028 0.000 2.027 539 L HA -0.150 4.191 4.340 0.001 0.000 0.206 539 L C 2.417 179.233 176.870 -0.090 0.000 1.074 539 L CA 0.955 55.758 54.840 -0.060 0.000 0.745 539 L CB -0.271 41.740 42.059 -0.079 0.000 0.898 539 L HN 0.054 nan 8.230 nan 0.000 0.433 540 L N -0.812 120.337 121.223 -0.123 0.000 2.046 540 L HA -0.280 4.061 4.340 0.001 0.000 0.208 540 L C 2.607 179.390 176.870 -0.146 0.000 1.077 540 L CA 0.675 55.433 54.840 -0.137 0.000 0.747 540 L CB -0.588 41.374 42.059 -0.162 0.000 0.896 540 L HN 0.327 nan 8.230 nan 0.000 0.432 541 L N 0.371 121.468 121.223 -0.211 0.000 1.997 541 L HA -0.321 4.020 4.340 0.001 0.000 0.216 541 L C 2.552 179.367 176.870 -0.090 0.000 1.074 541 L CA 2.281 57.013 54.840 -0.180 0.000 0.763 541 L CB -0.664 41.302 42.059 -0.155 0.000 0.890 541 L HN 0.466 nan 8.230 nan 0.000 0.434 542 E N -0.913 119.247 120.200 -0.067 0.000 2.106 542 E HA -0.227 4.124 4.350 0.001 0.000 0.192 542 E C 2.321 178.880 176.600 -0.069 0.000 0.984 542 E CA 0.971 57.339 56.400 -0.053 0.000 0.806 542 E CB 0.022 29.699 29.700 -0.037 0.000 0.750 542 E HN 0.464 nan 8.360 nan 0.000 0.458 543 M N 0.073 119.632 119.600 -0.068 0.000 2.132 543 M HA -0.127 4.354 4.480 0.001 0.000 0.263 543 M C 2.206 178.473 176.300 -0.054 0.000 1.065 543 M CA 1.179 56.440 55.300 -0.064 0.000 1.122 543 M CB 0.017 32.582 32.600 -0.058 0.000 1.365 543 M HN 0.194 nan 8.290 nan 0.000 0.411 544 L N -0.838 120.357 121.223 -0.046 0.000 2.162 544 L HA -0.073 4.268 4.340 0.001 0.000 0.205 544 L C 1.000 177.846 176.870 -0.039 0.000 1.086 544 L CA 0.399 55.228 54.840 -0.019 0.000 0.778 544 L CB -0.243 41.814 42.059 -0.004 0.000 0.928 544 L HN 0.125 nan 8.230 nan 0.000 0.446 545 D N 1.456 121.822 120.400 -0.056 0.000 2.767 545 D HA 0.179 4.819 4.640 0.001 0.000 0.231 545 D C 0.258 176.514 176.300 -0.074 0.000 1.105 545 D CA -0.072 53.899 54.000 -0.049 0.000 1.024 545 D CB 0.013 40.792 40.800 -0.034 0.000 1.123 545 D HN 0.144 nan 8.370 nan 0.000 0.470 546 A N 2.676 125.440 122.820 -0.094 0.000 2.386 546 A HA 0.336 4.657 4.320 0.001 0.000 0.248 546 A C 0.631 178.142 177.584 -0.122 0.000 1.082 546 A CA -0.468 51.459 52.037 -0.183 0.000 0.789 546 A CB 0.225 19.131 19.000 -0.157 0.000 1.025 546 A HN 0.691 nan 8.150 nan 0.000 0.490 547 H N 0.000 119.069 119.070 -0.002 0.000 2.539 547 H HA 0.000 4.557 4.556 0.002 0.000 0.296 547 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 547 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496