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 3dxb_1_H DATA FIRST_RESID 346 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLAGSA MESTVMVLRN MVDPKDIDDD LEGEVTEECG KFGAVNRVII DATA SEQUENCE YQEKQGEEED AEIIVKIFVE FSIASETHKA IQALNGRWFA GRKVVAEVYD DATA SEQUENCE QERFDNSDLS A 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 346 D HA 0.000 nan 4.640 nan 0.000 0.175 346 D C 0.000 176.300 176.300 0.000 0.000 2.045 346 D CA 0.000 54.021 54.000 0.035 0.000 0.868 346 D CB 0.000 40.834 40.800 0.057 0.000 0.688 347 K N -0.070 120.316 120.400 -0.023 0.000 2.155 347 K HA 0.121 4.322 4.320 -0.199 0.000 0.203 347 K C 0.959 177.498 176.600 -0.101 0.000 1.052 347 K CA 0.510 56.767 56.287 -0.049 0.000 0.948 347 K CB -0.114 32.362 32.500 -0.041 0.000 0.728 347 K HN 0.387 nan 8.250 nan 0.000 0.448 348 I N 2.785 123.262 120.570 -0.155 0.000 2.416 348 I HA 0.118 4.169 4.170 -0.199 0.000 0.288 348 I C 0.334 176.161 176.117 -0.482 0.000 1.051 348 I CA -0.682 60.437 61.300 -0.302 0.000 1.375 348 I CB 0.906 38.699 38.000 -0.344 0.000 1.407 348 I HN 0.059 nan 8.210 nan 0.000 0.516 349 I N 6.357 126.704 120.570 -0.372 0.000 2.556 349 I HA 0.042 4.093 4.170 -0.199 0.000 0.284 349 I C 0.156 176.019 176.117 -0.423 0.000 1.114 349 I CA -0.076 61.034 61.300 -0.316 0.000 1.418 349 I CB 0.111 37.994 38.000 -0.195 0.000 1.394 349 I HN 0.452 nan 8.210 nan 0.000 0.552 350 H N 7.548 126.605 119.070 -0.022 0.000 2.541 350 H HA 0.443 4.879 4.556 -0.201 0.000 0.316 350 H C -0.369 174.974 175.328 0.026 0.000 1.043 350 H CA -0.528 55.532 56.048 0.020 0.000 1.232 350 H CB 1.182 30.968 29.762 0.039 0.000 1.406 350 H HN 0.380 nan 8.280 nan 0.000 0.469 351 L N 2.498 123.802 121.223 0.134 0.000 2.360 351 L HA 0.393 4.614 4.340 -0.199 0.000 0.271 351 L C 0.974 177.932 176.870 0.148 0.000 1.057 351 L CA -0.625 54.280 54.840 0.108 0.000 0.803 351 L CB 1.566 43.687 42.059 0.103 0.000 1.207 351 L HN 0.613 nan 8.230 nan 0.000 0.445 352 T N -4.163 110.476 114.554 0.142 0.000 2.916 352 T HA 0.268 4.499 4.350 -0.199 0.000 0.292 352 T C 0.344 175.147 174.700 0.171 0.000 1.064 352 T CA -0.805 61.375 62.100 0.133 0.000 1.011 352 T CB 1.812 70.736 68.868 0.093 0.000 1.152 352 T HN 0.446 nan 8.240 nan 0.000 0.510 353 D N 0.554 121.032 120.400 0.130 0.000 2.182 353 D HA -0.088 4.433 4.640 -0.199 0.000 0.201 353 D C 1.271 177.645 176.300 0.123 0.000 0.986 353 D CA 1.304 55.373 54.000 0.114 0.000 0.847 353 D CB -0.119 40.718 40.800 0.062 0.000 0.942 353 D HN 0.595 nan 8.370 nan 0.000 0.467 354 D N -0.634 119.826 120.400 0.099 0.000 2.183 354 D HA -0.078 4.443 4.640 -0.199 0.000 0.203 354 D C 2.025 178.381 176.300 0.093 0.000 0.969 354 D CA 0.966 55.016 54.000 0.083 0.000 0.842 354 D CB -0.086 40.749 40.800 0.058 0.000 0.957 354 D HN 0.192 nan 8.370 nan 0.000 0.484 355 S N -1.131 114.632 115.700 0.106 0.000 2.517 355 S HA 0.017 4.368 4.470 -0.199 0.000 0.214 355 S C 1.804 176.452 174.600 0.080 0.000 0.991 355 S CA -0.445 57.800 58.200 0.075 0.000 0.906 355 S CB -0.450 62.779 63.200 0.048 0.000 0.789 355 S HN 0.160 nan 8.310 nan 0.000 0.513 356 F N 3.020 122.970 119.950 -0.000 0.000 2.095 356 F HA -0.127 4.421 4.527 0.036 0.000 0.298 356 F C 2.026 177.798 175.800 -0.047 0.000 1.104 356 F CA 2.110 60.096 58.000 -0.025 0.000 1.232 356 F CB -0.533 38.484 39.000 0.029 0.000 0.987 356 F HN 0.339 nan 8.300 nan 0.000 0.475 357 D N -1.253 119.280 120.400 0.222 0.000 2.104 357 D HA -0.233 4.288 4.640 -0.199 0.000 0.194 357 D C 2.233 178.529 176.300 -0.006 0.000 0.994 357 D CA 2.007 56.085 54.000 0.130 0.000 0.830 357 D CB -0.349 40.527 40.800 0.127 0.000 0.959 357 D HN 0.300 nan 8.370 nan 0.000 0.452 358 T N -1.362 113.182 114.554 -0.017 0.000 2.851 358 T HA -0.090 4.141 4.350 -0.199 0.000 0.262 358 T C 1.298 175.936 174.700 -0.104 0.000 1.043 358 T CA 1.325 63.399 62.100 -0.044 0.000 1.140 358 T CB -0.371 68.487 68.868 -0.017 0.000 0.872 358 T HN 0.028 nan 8.240 nan 0.000 0.446 359 D N 0.217 120.528 120.400 -0.148 0.000 2.178 359 D HA 0.003 4.524 4.640 -0.199 0.000 0.202 359 D C 1.981 178.090 176.300 -0.318 0.000 0.974 359 D CA 0.852 54.730 54.000 -0.203 0.000 0.841 359 D CB 0.069 40.749 40.800 -0.200 0.000 0.953 359 D HN 0.355 nan 8.370 nan 0.000 0.478 360 V N -0.300 119.318 119.914 -0.493 0.000 2.840 360 V HA 0.067 4.068 4.120 -0.199 0.000 0.234 360 V C 2.298 178.115 176.094 -0.461 0.000 1.159 360 V CA 0.136 62.031 62.300 -0.675 0.000 1.194 360 V CB -0.073 30.887 31.823 -1.439 0.000 0.971 360 V HN 0.050 nan 8.190 nan 0.000 0.494 361 L N -0.119 120.887 121.223 -0.360 0.000 2.217 361 L HA -0.006 4.215 4.340 -0.199 0.000 0.211 361 L C 1.618 178.464 176.870 -0.040 0.000 1.107 361 L CA 1.439 56.209 54.840 -0.116 0.000 0.783 361 L CB -0.263 41.817 42.059 0.036 0.000 0.919 361 L HN 0.273 nan 8.230 nan 0.000 0.442 362 K N -0.215 120.145 120.400 -0.066 0.000 2.537 362 K HA 0.333 4.534 4.320 -0.199 0.000 0.206 362 K C 0.075 176.647 176.600 -0.046 0.000 1.041 362 K CA -0.340 55.928 56.287 -0.032 0.000 1.090 362 K CB 0.976 33.467 32.500 -0.015 0.000 0.833 362 K HN 0.083 nan 8.250 nan 0.000 0.493 363 A N 0.879 123.655 122.820 -0.073 0.000 2.293 363 A HA 0.317 4.518 4.320 -0.199 0.000 0.302 363 A C -0.684 176.877 177.584 -0.037 0.000 1.119 363 A CA -0.528 51.468 52.037 -0.069 0.000 0.823 363 A CB 0.489 19.423 19.000 -0.111 0.000 1.097 363 A HN 0.083 nan 8.150 nan 0.000 0.491 364 D N 0.166 120.548 120.400 -0.030 0.000 2.210 364 D HA 0.549 5.070 4.640 -0.199 0.000 0.249 364 D C 0.729 177.020 176.300 -0.014 0.000 1.078 364 D CA 1.543 55.533 54.000 -0.015 0.000 0.875 364 D CB 1.250 42.042 40.800 -0.012 0.000 1.175 364 D HN 1.181 nan 8.370 nan 0.000 0.440 365 G N 0.732 109.530 108.800 -0.003 0.000 2.796 365 G HA2 0.216 4.057 3.960 -0.199 0.000 0.571 365 G HA3 0.216 4.057 3.960 -0.199 0.000 0.571 365 G C -0.290 174.614 174.900 0.006 0.000 1.370 365 G CA -0.479 44.622 45.100 0.002 0.000 0.856 365 G HN 0.718 nan 8.290 nan 0.000 0.538 366 A N -0.083 122.743 122.820 0.011 0.000 2.401 366 A HA 0.640 4.841 4.320 -0.199 0.000 0.259 366 A C 0.395 177.983 177.584 0.008 0.000 1.103 366 A CA -0.098 51.950 52.037 0.019 0.000 0.789 366 A CB 0.166 19.172 19.000 0.009 0.000 1.035 366 A HN 1.193 nan 8.150 nan 0.000 0.491 367 I N 3.317 123.907 120.570 0.032 0.000 2.382 367 I HA 0.237 4.288 4.170 -0.199 0.000 0.286 367 I C -0.612 175.539 176.117 0.057 0.000 1.002 367 I CA -0.601 60.697 61.300 -0.004 0.000 1.135 367 I CB 1.083 39.029 38.000 -0.090 0.000 1.288 367 I HN 0.555 nan 8.210 nan 0.000 0.448 368 L N 8.302 129.523 121.223 -0.002 0.000 2.261 368 L HA 0.407 4.628 4.340 -0.199 0.000 0.289 368 L C -0.439 176.413 176.870 -0.030 0.000 1.059 368 L CA -0.078 54.770 54.840 0.015 0.000 0.816 368 L CB 1.064 43.105 42.059 -0.029 0.000 1.191 368 L HN 0.321 nan 8.230 nan 0.000 0.431 369 V N 4.538 124.463 119.914 0.019 0.000 2.370 369 V HA 0.308 4.308 4.120 -0.199 0.000 0.279 369 V C -0.426 175.555 176.094 -0.188 0.000 1.029 369 V CA -0.628 61.596 62.300 -0.126 0.000 0.870 369 V CB 1.435 33.190 31.823 -0.114 0.000 0.984 369 V HN 0.728 nan 8.190 nan 0.000 0.451 370 D N 4.268 124.531 120.400 -0.228 0.000 2.373 370 D HA 0.367 4.887 4.640 -0.199 0.000 0.227 370 D C -0.791 175.454 176.300 -0.091 0.000 1.091 370 D CA -0.288 53.638 54.000 -0.124 0.000 0.840 370 D CB 0.642 41.364 40.800 -0.131 0.000 1.060 370 D HN 0.279 nan 8.370 nan 0.000 0.502 371 F N 5.358 125.416 119.950 0.180 0.000 2.404 371 F HA 0.409 4.804 4.527 -0.220 0.000 0.358 371 F C 0.249 176.177 175.800 0.213 0.000 1.120 371 F CA -0.538 57.578 58.000 0.193 0.000 1.144 371 F CB 0.544 39.611 39.000 0.112 0.000 1.133 371 F HN 0.323 nan 8.300 nan 0.000 0.495 372 W N 2.480 123.819 121.300 0.066 0.000 3.003 372 W HA 0.893 5.431 4.660 -0.203 0.000 0.362 372 W C -1.969 174.447 176.519 -0.172 0.000 1.213 372 W CA -1.803 55.495 57.345 -0.079 0.000 1.157 372 W CB 1.248 30.651 29.460 -0.095 0.000 1.493 372 W HN 0.640 nan 8.180 nan 0.000 0.589 373 A N 0.216 122.714 122.820 -0.536 0.000 2.606 373 A HA 0.441 4.642 4.320 -0.199 0.000 0.293 373 A C 0.385 177.528 177.584 -0.735 0.000 1.082 373 A CA -0.385 51.037 52.037 -1.024 0.000 0.685 373 A CB 1.752 19.985 19.000 -1.278 0.000 1.284 373 A HN 0.608 nan 8.150 nan 0.000 0.408 374 E N 0.681 120.499 120.200 -0.636 0.000 2.208 374 E HA -0.098 4.133 4.350 -0.199 0.000 0.193 374 E C 1.152 177.728 176.600 -0.040 0.000 0.988 374 E CA 1.575 57.904 56.400 -0.118 0.000 0.828 374 E CB 0.025 29.717 29.700 -0.012 0.000 0.763 374 E HN 0.859 nan 8.360 nan 0.000 0.478 375 W N -0.103 121.220 121.300 0.038 0.000 3.256 375 W HA 0.206 4.744 4.660 -0.203 0.000 0.269 375 W C 0.574 177.127 176.519 0.058 0.000 1.310 375 W CA -0.622 56.747 57.345 0.040 0.000 1.673 375 W CB -0.979 28.487 29.460 0.011 0.000 1.115 375 W HN -0.093 nan 8.180 nan 0.000 0.686 376 C N 3.858 122.971 119.300 -0.312 0.000 2.349 376 C HA 0.554 4.895 4.460 -0.199 0.000 0.348 376 C C 2.135 177.124 174.990 -0.002 0.000 1.223 376 C CA 0.548 59.427 59.018 -0.231 0.000 1.746 376 C CB -0.164 27.252 27.740 -0.539 0.000 2.360 376 C HN 0.488 nan 8.230 nan 0.000 0.533 377 G N 6.938 115.789 108.800 0.085 0.000 2.480 377 G HA2 -0.117 3.724 3.960 -0.199 0.000 0.216 377 G HA3 -0.117 3.724 3.960 -0.199 0.000 0.216 377 G C -0.268 174.654 174.900 0.038 0.000 1.200 377 G CA 1.226 46.368 45.100 0.071 0.000 0.782 377 G HN 0.706 nan 8.290 nan 0.000 0.554 378 P HA -0.037 nan 4.420 nan 0.000 0.220 378 P C 1.743 179.043 177.300 -0.000 0.000 1.148 378 P CA 0.937 64.045 63.100 0.013 0.000 0.803 378 P CB -0.282 31.428 31.700 0.017 0.000 0.782 379 C N 0.340 119.645 119.300 0.007 0.000 2.429 379 C HA -0.067 4.274 4.460 -0.199 0.000 0.277 379 C C 2.694 177.669 174.990 -0.026 0.000 1.262 379 C CA 0.911 59.939 59.018 0.017 0.000 1.733 379 C CB -1.452 26.354 27.740 0.110 0.000 2.010 379 C HN 0.275 nan 8.230 nan 0.000 0.483 380 K N 0.214 120.615 120.400 0.001 0.000 2.097 380 K HA -0.116 4.085 4.320 -0.199 0.000 0.205 380 K C 2.195 178.775 176.600 -0.033 0.000 1.050 380 K CA 1.134 57.411 56.287 -0.016 0.000 0.938 380 K CB -0.285 32.229 32.500 0.023 0.000 0.718 380 K HN 0.486 nan 8.250 nan 0.000 0.442 381 M N 1.143 120.731 119.600 -0.020 0.000 2.108 381 M HA -0.151 4.210 4.480 -0.199 0.000 0.261 381 M C 1.991 178.266 176.300 -0.041 0.000 1.066 381 M CA 1.747 57.034 55.300 -0.022 0.000 1.107 381 M CB -0.116 32.477 32.600 -0.011 0.000 1.356 381 M HN 0.201 nan 8.290 nan 0.000 0.406 382 I N -3.042 117.494 120.570 -0.058 0.000 3.603 382 I HA 0.169 4.220 4.170 -0.199 0.000 0.297 382 I C 2.160 178.212 176.117 -0.108 0.000 1.269 382 I CA 0.690 61.945 61.300 -0.075 0.000 1.361 382 I CB -0.688 37.266 38.000 -0.077 0.000 1.063 382 I HN 0.084 nan 8.210 nan 0.000 0.448 383 A N 2.601 125.340 122.820 -0.136 0.000 1.917 383 A HA -0.070 4.130 4.320 -0.199 0.000 0.219 383 A C 0.261 177.766 177.584 -0.133 0.000 1.182 383 A CA 1.985 53.911 52.037 -0.185 0.000 0.633 383 A CB -1.986 16.878 19.000 -0.228 0.000 0.819 383 A HN 0.419 nan 8.150 nan 0.000 0.448 384 P HA -0.068 nan 4.420 nan 0.000 0.219 384 P C 1.324 178.590 177.300 -0.056 0.000 1.150 384 P CA 0.784 63.846 63.100 -0.064 0.000 0.814 384 P CB -0.123 31.550 31.700 -0.045 0.000 0.787 385 I N -1.443 119.092 120.570 -0.058 0.000 2.179 385 I HA -0.211 3.840 4.170 -0.199 0.000 0.242 385 I C 1.966 178.049 176.117 -0.057 0.000 1.088 385 I CA 1.096 62.368 61.300 -0.047 0.000 1.357 385 I CB -0.773 37.200 38.000 -0.046 0.000 1.051 385 I HN -0.116 nan 8.210 nan 0.000 0.409 386 L N 0.494 121.664 121.223 -0.089 0.000 2.079 386 L HA -0.253 3.967 4.340 -0.199 0.000 0.210 386 L C 2.101 178.917 176.870 -0.090 0.000 1.081 386 L CA 1.816 56.592 54.840 -0.107 0.000 0.752 386 L CB -1.116 40.851 42.059 -0.153 0.000 0.896 386 L HN 0.266 nan 8.230 nan 0.000 0.433 387 D N -0.545 119.806 120.400 -0.082 0.000 2.097 387 D HA -0.178 4.343 4.640 -0.199 0.000 0.195 387 D C 2.068 178.350 176.300 -0.029 0.000 0.989 387 D CA 1.146 55.109 54.000 -0.060 0.000 0.827 387 D CB 0.097 40.863 40.800 -0.056 0.000 0.966 387 D HN 0.457 nan 8.370 nan 0.000 0.456 388 E N 0.283 120.473 120.200 -0.017 0.000 2.077 388 E HA -0.134 4.097 4.350 -0.199 0.000 0.193 388 E C 2.238 178.868 176.600 0.049 0.000 0.989 388 E CA 0.396 56.803 56.400 0.012 0.000 0.800 388 E CB 0.092 29.800 29.700 0.013 0.000 0.746 388 E HN 0.196 nan 8.360 nan 0.000 0.452 389 I N 1.201 121.796 120.570 0.041 0.000 2.208 389 I HA -0.247 3.804 4.170 -0.199 0.000 0.245 389 I C 2.463 178.639 176.117 0.097 0.000 1.097 389 I CA 1.256 62.604 61.300 0.080 0.000 1.363 389 I CB -1.375 36.580 38.000 -0.075 0.000 1.051 389 I HN 0.040 nan 8.210 nan 0.000 0.413 390 A N 0.016 122.844 122.820 0.014 0.000 2.019 390 A HA -0.191 4.010 4.320 -0.199 0.000 0.219 390 A C 1.979 179.579 177.584 0.028 0.000 1.164 390 A CA 1.680 53.719 52.037 0.003 0.000 0.644 390 A CB -0.413 18.558 19.000 -0.048 0.000 0.805 390 A HN 0.369 nan 8.150 nan 0.000 0.449 391 D N -0.626 119.794 120.400 0.034 0.000 2.162 391 D HA -0.036 4.485 4.640 -0.199 0.000 0.205 391 D C 1.939 178.260 176.300 0.035 0.000 0.964 391 D CA 1.117 55.131 54.000 0.024 0.000 0.847 391 D CB -0.188 40.619 40.800 0.010 0.000 0.988 391 D HN 0.609 nan 8.370 nan 0.000 0.480 392 E N -0.368 119.874 120.200 0.070 0.000 2.072 392 E HA -0.116 4.115 4.350 -0.199 0.000 0.190 392 E C 0.928 177.502 176.600 -0.043 0.000 0.982 392 E CA 0.635 57.044 56.400 0.016 0.000 0.803 392 E CB -0.011 29.711 29.700 0.037 0.000 0.755 392 E HN 0.308 nan 8.360 nan 0.000 0.453 393 Y N 1.298 121.584 120.300 -0.022 0.000 2.537 393 Y HA 0.108 4.541 4.550 -0.196 0.000 0.303 393 Y C 0.521 176.405 175.900 -0.026 0.000 1.176 393 Y CA -0.115 57.972 58.100 -0.023 0.000 1.273 393 Y CB -0.166 38.282 38.460 -0.020 0.000 1.110 393 Y HN -0.018 nan 8.280 nan 0.000 0.518 394 Q N 0.344 120.189 119.800 0.075 0.000 2.274 394 Q HA 0.241 4.462 4.340 -0.199 0.000 0.280 394 Q C 1.202 177.211 176.000 0.015 0.000 1.047 394 Q CA 1.217 57.039 55.803 0.033 0.000 0.907 394 Q CB 0.247 28.991 28.738 0.009 0.000 1.171 394 Q HN 0.750 nan 8.270 nan 0.000 0.381 395 G N 3.476 112.283 108.800 0.013 0.000 2.195 395 G HA2 -0.305 3.536 3.960 -0.199 0.000 0.246 395 G HA3 -0.305 3.536 3.960 -0.199 0.000 0.246 395 G C 0.492 175.397 174.900 0.010 0.000 0.984 395 G CA 0.591 45.692 45.100 0.003 0.000 0.633 395 G HN 0.712 nan 8.290 nan 0.000 0.525 396 K N -1.327 119.091 120.400 0.031 0.000 2.529 396 K HA 0.668 4.869 4.320 -0.199 0.000 0.215 396 K C 0.174 176.811 176.600 0.062 0.000 1.286 396 K CA 0.018 56.330 56.287 0.041 0.000 0.997 396 K CB 0.872 33.397 32.500 0.041 0.000 1.063 396 K HN 0.818 nan 8.250 nan 0.000 0.590 397 L N 1.567 122.834 121.223 0.074 0.000 2.543 397 L HA 0.421 4.642 4.340 -0.199 0.000 0.265 397 L C -1.836 175.042 176.870 0.012 0.000 0.945 397 L CA 0.030 54.898 54.840 0.048 0.000 0.869 397 L CB 2.488 44.588 42.059 0.068 0.000 1.294 397 L HN 0.120 nan 8.230 nan 0.000 0.405 398 T N 3.853 118.392 114.554 -0.025 0.000 2.829 398 T HA 0.652 4.883 4.350 -0.199 0.000 0.282 398 T C -0.508 174.143 174.700 -0.083 0.000 0.990 398 T CA -0.445 61.621 62.100 -0.056 0.000 1.028 398 T CB 1.664 70.488 68.868 -0.073 0.000 0.951 398 T HN 0.371 nan 8.240 nan 0.000 0.460 399 V N 2.471 122.322 119.914 -0.105 0.000 2.394 399 V HA 0.750 4.751 4.120 -0.199 0.000 0.282 399 V C 0.189 176.174 176.094 -0.181 0.000 1.031 399 V CA -0.713 61.507 62.300 -0.135 0.000 0.881 399 V CB 0.998 32.740 31.823 -0.136 0.000 0.982 399 V HN 1.109 nan 8.190 nan 0.000 0.451 400 A N 5.229 127.935 122.820 -0.189 0.000 2.401 400 A HA 0.868 5.068 4.320 -0.199 0.000 0.310 400 A C -0.602 176.862 177.584 -0.201 0.000 1.075 400 A CA -0.843 51.063 52.037 -0.218 0.000 0.746 400 A CB 1.618 20.478 19.000 -0.234 0.000 1.277 400 A HN 0.722 nan 8.150 nan 0.000 0.425 401 K N 1.161 121.469 120.400 -0.152 0.000 2.426 401 K HA 0.515 4.716 4.320 -0.199 0.000 0.254 401 K C -1.845 174.860 176.600 0.176 0.000 0.936 401 K CA -0.367 55.909 56.287 -0.019 0.000 0.801 401 K CB 2.208 34.652 32.500 -0.093 0.000 1.139 401 K HN 0.607 nan 8.250 nan 0.000 0.424 402 L N 3.653 124.987 121.223 0.186 0.000 2.319 402 L HA 0.343 4.563 4.340 -0.199 0.000 0.281 402 L C -0.591 176.389 176.870 0.184 0.000 1.005 402 L CA -0.606 54.353 54.840 0.199 0.000 0.828 402 L CB 0.997 43.136 42.059 0.134 0.000 1.227 402 L HN 0.544 nan 8.230 nan 0.000 0.415 403 N N 5.162 123.863 118.700 0.002 0.000 2.420 403 N HA 0.068 4.689 4.740 -0.199 0.000 0.262 403 N C 1.057 176.440 175.510 -0.211 0.000 1.144 403 N CA -0.087 52.667 53.050 -0.493 0.000 0.952 403 N CB 1.071 39.223 38.487 -0.558 0.000 1.081 403 N HN 0.832 nan 8.380 nan 0.000 0.480 404 I N 0.327 120.785 120.570 -0.187 0.000 3.111 404 I HA 0.007 4.058 4.170 -0.199 0.000 0.272 404 I C 0.654 176.758 176.117 -0.021 0.000 1.268 404 I CA 0.597 61.884 61.300 -0.021 0.000 1.467 404 I CB 0.119 38.147 38.000 0.047 0.000 1.087 404 I HN 0.203 nan 8.210 nan 0.000 0.467 405 D N 1.561 121.918 120.400 -0.073 0.000 2.120 405 D HA -0.122 4.399 4.640 -0.199 0.000 0.202 405 D C 2.209 178.495 176.300 -0.024 0.000 0.972 405 D CA 1.334 55.328 54.000 -0.010 0.000 0.837 405 D CB -0.176 40.636 40.800 0.021 0.000 0.989 405 D HN 0.547 nan 8.370 nan 0.000 0.469 406 Q N 0.053 119.815 119.800 -0.063 0.000 2.230 406 Q HA -0.020 4.201 4.340 -0.199 0.000 0.202 406 Q C -0.050 175.950 176.000 -0.001 0.000 0.963 406 Q CA 0.717 56.502 55.803 -0.030 0.000 0.866 406 Q CB 0.045 28.758 28.738 -0.041 0.000 0.931 406 Q HN 0.198 nan 8.270 nan 0.000 0.452 407 N N 0.632 119.335 118.700 0.005 0.000 2.727 407 N HA 0.118 4.739 4.740 -0.199 0.000 0.252 407 N C -2.428 173.106 175.510 0.040 0.000 1.283 407 N CA -0.934 52.138 53.050 0.036 0.000 0.782 407 N CB 1.567 40.096 38.487 0.070 0.000 1.199 407 N HN -0.028 nan 8.380 nan 0.000 0.520 408 P HA 0.100 nan 4.420 nan 0.000 0.255 408 P C 1.074 178.379 177.300 0.009 0.000 1.248 408 P CA 0.314 63.426 63.100 0.020 0.000 0.807 408 P CB 0.468 32.176 31.700 0.014 0.000 1.150 409 G N 0.027 108.832 108.800 0.008 0.000 2.426 409 G HA2 -0.113 3.728 3.960 -0.199 0.000 0.214 409 G HA3 -0.113 3.728 3.960 -0.199 0.000 0.214 409 G C 1.348 176.227 174.900 -0.034 0.000 1.156 409 G CA 0.846 45.939 45.100 -0.011 0.000 0.802 409 G HN 0.162 nan 8.290 nan 0.000 0.534 410 T N 1.686 116.224 114.554 -0.027 0.000 2.770 410 T HA 0.128 4.358 4.350 -0.199 0.000 0.258 410 T C 2.872 177.549 174.700 -0.039 0.000 1.039 410 T CA 1.282 63.335 62.100 -0.080 0.000 1.143 410 T CB -0.421 68.337 68.868 -0.184 0.000 0.866 410 T HN 0.306 nan 8.240 nan 0.000 0.428 411 A N 2.386 125.181 122.820 -0.041 0.000 1.892 411 A HA -0.085 4.115 4.320 -0.199 0.000 0.218 411 A C 0.122 177.596 177.584 -0.183 0.000 1.188 411 A CA 1.617 53.490 52.037 -0.273 0.000 0.631 411 A CB -1.755 17.079 19.000 -0.277 0.000 0.822 411 A HN 0.375 nan 8.150 nan 0.000 0.447 412 P HA -0.155 nan 4.420 nan 0.000 0.219 412 P C 0.923 178.153 177.300 -0.118 0.000 1.146 412 P CA 1.454 64.498 63.100 -0.094 0.000 0.808 412 P CB -0.099 31.560 31.700 -0.069 0.000 0.779 413 K N -2.066 118.236 120.400 -0.164 0.000 2.365 413 K HA -0.076 4.125 4.320 -0.199 0.000 0.199 413 K C 0.828 177.151 176.600 -0.463 0.000 1.045 413 K CA 1.042 57.146 56.287 -0.304 0.000 0.962 413 K CB -0.244 32.023 32.500 -0.390 0.000 0.759 413 K HN 0.320 nan 8.250 nan 0.000 0.469 414 Y N -0.336 119.898 120.300 -0.111 0.000 2.584 414 Y HA 0.216 4.661 4.550 -0.174 0.000 0.254 414 Y C 1.034 176.871 175.900 -0.106 0.000 1.177 414 Y CA -0.214 57.840 58.100 -0.077 0.000 1.216 414 Y CB 1.133 39.561 38.460 -0.053 0.000 1.172 414 Y HN 0.115 nan 8.280 nan 0.000 0.529 415 G N 1.372 110.157 108.800 -0.024 0.000 2.273 415 G HA2 -0.326 3.515 3.960 -0.199 0.000 0.280 415 G HA3 -0.326 3.515 3.960 -0.199 0.000 0.280 415 G C -0.167 174.701 174.900 -0.053 0.000 1.047 415 G CA -0.091 44.988 45.100 -0.036 0.000 0.869 415 G HN 0.234 nan 8.290 nan 0.000 0.502 416 I N -0.498 120.001 120.570 -0.119 0.000 2.588 416 I HA 0.358 4.409 4.170 -0.199 0.000 0.283 416 I C 1.492 177.559 176.117 -0.083 0.000 1.119 416 I CA 0.376 61.582 61.300 -0.157 0.000 1.419 416 I CB 0.948 38.715 38.000 -0.389 0.000 1.394 416 I HN 0.335 nan 8.210 nan 0.000 0.562 417 R N 3.249 123.724 120.500 -0.041 0.000 2.580 417 R HA 0.364 4.584 4.340 -0.199 0.000 0.161 417 R C 0.636 176.949 176.300 0.022 0.000 1.659 417 R CA -0.081 56.014 56.100 -0.007 0.000 1.325 417 R CB -0.616 29.684 30.300 -0.001 0.000 1.254 417 R HN 0.705 nan 8.270 nan 0.000 0.474 418 G N 1.917 110.734 108.800 0.029 0.000 2.507 418 G HA2 0.512 4.353 3.960 -0.199 0.000 0.271 418 G HA3 0.512 4.353 3.960 -0.199 0.000 0.271 418 G C -0.198 174.736 174.900 0.056 0.000 1.189 418 G CA -0.512 44.620 45.100 0.054 0.000 0.859 418 G HN 0.319 nan 8.290 nan 0.000 0.542 419 I N -0.967 119.645 120.570 0.071 0.000 2.689 419 I HA 0.628 4.679 4.170 -0.199 0.000 0.299 419 I C -2.442 173.700 176.117 0.042 0.000 1.059 419 I CA -2.893 58.444 61.300 0.062 0.000 1.055 419 I CB 2.615 40.639 38.000 0.041 0.000 1.243 419 I HN 0.263 nan 8.210 nan 0.000 0.425 420 P HA 0.284 nan 4.420 nan 0.000 0.274 420 P C -0.778 176.569 177.300 0.078 0.000 1.237 420 P CA -0.052 63.097 63.100 0.081 0.000 0.793 420 P CB 1.126 32.856 31.700 0.051 0.000 0.977 421 T N 1.863 116.507 114.554 0.150 0.000 2.879 421 T HA 0.479 4.710 4.350 -0.199 0.000 0.290 421 T C -0.185 174.643 174.700 0.213 0.000 0.993 421 T CA -0.457 61.728 62.100 0.141 0.000 0.975 421 T CB 0.642 69.590 68.868 0.133 0.000 0.981 421 T HN 0.179 nan 8.240 nan 0.000 0.439 422 L N 3.431 124.697 121.223 0.072 0.000 2.295 422 L HA 0.652 4.873 4.340 -0.199 0.000 0.285 422 L C -0.965 175.975 176.870 0.117 0.000 1.035 422 L CA -1.014 53.860 54.840 0.056 0.000 0.806 422 L CB 1.099 43.105 42.059 -0.087 0.000 1.214 422 L HN 0.329 nan 8.230 nan 0.000 0.426 423 L N 3.985 125.313 121.223 0.175 0.000 2.349 423 L HA 0.446 4.667 4.340 -0.199 0.000 0.278 423 L C -0.654 176.270 176.870 0.090 0.000 0.996 423 L CA -0.252 54.658 54.840 0.116 0.000 0.825 423 L CB 1.825 43.980 42.059 0.159 0.000 1.243 423 L HN 0.367 nan 8.230 nan 0.000 0.412 424 L N 4.366 125.602 121.223 0.023 0.000 2.265 424 L HA 0.542 4.763 4.340 -0.199 0.000 0.288 424 L C -1.123 175.649 176.870 -0.163 0.000 1.058 424 L CA 0.443 55.287 54.840 0.006 0.000 0.809 424 L CB 0.147 42.194 42.059 -0.021 0.000 1.179 424 L HN 0.290 nan 8.230 nan 0.000 0.429 425 F N 4.498 124.438 119.950 -0.017 0.000 2.443 425 F HA 0.560 4.953 4.527 -0.223 0.000 0.335 425 F C 0.202 175.986 175.800 -0.025 0.000 1.104 425 F CA -0.536 57.456 58.000 -0.014 0.000 1.013 425 F CB 1.535 40.513 39.000 -0.037 0.000 1.136 425 F HN 0.294 nan 8.300 nan 0.000 0.470 426 K N 2.839 123.328 120.400 0.147 0.000 2.507 426 K HA 0.249 4.450 4.320 -0.199 0.000 0.252 426 K C -0.818 175.839 176.600 0.095 0.000 0.943 426 K CA -0.919 55.420 56.287 0.085 0.000 0.808 426 K CB 1.488 34.007 32.500 0.031 0.000 1.142 426 K HN 0.594 nan 8.250 nan 0.000 0.426 427 N N 1.827 120.572 118.700 0.074 0.000 2.705 427 N HA -0.223 4.398 4.740 -0.199 0.000 0.255 427 N C 0.631 176.199 175.510 0.096 0.000 1.008 427 N CA 1.439 54.526 53.050 0.062 0.000 0.742 427 N CB -0.979 37.533 38.487 0.042 0.000 0.906 427 N HN 1.181 nan 8.380 nan 0.000 0.541 428 G N -0.736 108.148 108.800 0.140 0.000 2.168 428 G HA2 -0.354 3.487 3.960 -0.199 0.000 0.263 428 G HA3 -0.354 3.487 3.960 -0.199 0.000 0.263 428 G C -0.111 174.968 174.900 0.298 0.000 0.977 428 G CA 0.887 46.108 45.100 0.202 0.000 0.659 428 G HN 0.652 nan 8.290 nan 0.000 0.533 429 E N -0.301 120.049 120.200 0.249 0.000 2.179 429 E HA 0.526 4.757 4.350 -0.199 0.000 0.275 429 E C 0.126 176.774 176.600 0.080 0.000 0.945 429 E CA -0.859 55.642 56.400 0.168 0.000 0.792 429 E CB 1.634 31.385 29.700 0.085 0.000 1.125 429 E HN 0.063 nan 8.360 nan 0.000 0.397 430 V N 4.511 124.400 119.914 -0.043 0.000 2.397 430 V HA 0.082 4.082 4.120 -0.199 0.000 0.262 430 V C 0.960 176.949 176.094 -0.175 0.000 1.047 430 V CA 0.478 62.582 62.300 -0.328 0.000 1.003 430 V CB 0.356 32.012 31.823 -0.279 0.000 1.037 430 V HN 0.880 nan 8.190 nan 0.000 0.480 431 A N 4.496 127.207 122.820 -0.182 0.000 1.898 431 A HA 0.624 4.824 4.320 -0.199 0.000 0.214 431 A C 1.115 178.629 177.584 -0.117 0.000 1.183 431 A CA 1.151 53.116 52.037 -0.119 0.000 0.622 431 A CB 0.104 19.036 19.000 -0.113 0.000 0.824 431 A HN 1.152 nan 8.150 nan 0.000 0.444 432 A N -1.773 120.980 122.820 -0.111 0.000 2.610 432 A HA 0.629 4.830 4.320 -0.199 0.000 0.291 432 A C -0.399 177.277 177.584 0.153 0.000 1.086 432 A CA 0.162 52.198 52.037 -0.002 0.000 0.677 432 A CB 0.523 19.421 19.000 -0.170 0.000 1.278 432 A HN 0.840 nan 8.150 nan 0.000 0.414 433 T N -1.061 113.641 114.554 0.246 0.000 2.893 433 T HA 0.784 5.015 4.350 -0.199 0.000 0.291 433 T C -0.874 173.885 174.700 0.098 0.000 1.028 433 T CA -0.743 61.459 62.100 0.170 0.000 0.995 433 T CB 1.833 70.744 68.868 0.071 0.000 1.051 433 T HN 0.871 nan 8.240 nan 0.000 0.470 434 K N 2.075 122.397 120.400 -0.130 0.000 2.637 434 K HA 0.557 4.757 4.320 -0.199 0.000 0.248 434 K C -1.647 174.849 176.600 -0.174 0.000 0.971 434 K CA -0.713 55.369 56.287 -0.342 0.000 0.858 434 K CB 1.457 33.382 32.500 -0.958 0.000 1.170 434 K HN 0.613 nan 8.250 nan 0.000 0.443 435 V N 4.018 123.870 119.914 -0.103 0.000 2.406 435 V HA 0.825 4.825 4.120 -0.199 0.000 0.272 435 V C 0.676 176.736 176.094 -0.057 0.000 1.043 435 V CA 0.586 62.856 62.300 -0.051 0.000 0.915 435 V CB 0.362 32.173 31.823 -0.020 0.000 0.988 435 V HN 0.994 nan 8.190 nan 0.000 0.466 436 G N 4.069 112.845 108.800 -0.039 0.000 2.661 436 G HA2 0.306 4.147 3.960 -0.199 0.000 0.685 436 G HA3 0.306 4.147 3.960 -0.199 0.000 0.685 436 G C -0.187 174.682 174.900 -0.052 0.000 1.298 436 G CA -0.380 44.702 45.100 -0.031 0.000 0.855 436 G HN 1.427 nan 8.290 nan 0.000 0.560 437 A N -0.743 122.056 122.820 -0.035 0.000 2.386 437 A HA 0.773 4.974 4.320 -0.199 0.000 0.248 437 A C 0.004 177.554 177.584 -0.055 0.000 1.082 437 A CA 0.742 52.753 52.037 -0.042 0.000 0.789 437 A CB 1.094 20.080 19.000 -0.023 0.000 1.025 437 A HN 2.024 nan 8.150 nan 0.000 0.490 438 L N 0.282 121.469 121.223 -0.061 0.000 2.465 438 L HA 0.485 4.705 4.340 -0.199 0.000 0.257 438 L C 0.542 177.387 176.870 -0.042 0.000 0.988 438 L CA 0.165 54.968 54.840 -0.060 0.000 0.827 438 L CB 2.213 44.213 42.059 -0.099 0.000 1.397 438 L HN 0.947 nan 8.230 nan 0.000 0.410 439 S N 1.351 117.035 115.700 -0.026 0.000 2.624 439 S HA 0.247 4.598 4.470 -0.199 0.000 0.263 439 S C 1.048 175.641 174.600 -0.011 0.000 1.287 439 S CA 0.080 58.272 58.200 -0.015 0.000 0.990 439 S CB 0.757 63.954 63.200 -0.005 0.000 0.950 439 S HN 0.728 nan 8.310 nan 0.000 0.561 440 K N 0.871 121.270 120.400 -0.003 0.000 2.063 440 K HA -0.094 4.107 4.320 -0.199 0.000 0.208 440 K C 2.125 178.741 176.600 0.028 0.000 1.048 440 K CA 1.537 57.830 56.287 0.009 0.000 0.928 440 K CB -1.252 31.257 32.500 0.015 0.000 0.713 440 K HN 0.833 nan 8.250 nan 0.000 0.442 441 G N 0.752 109.568 108.800 0.028 0.000 2.421 441 G HA2 -0.278 3.563 3.960 -0.199 0.000 0.216 441 G HA3 -0.278 3.563 3.960 -0.199 0.000 0.216 441 G C 1.314 176.241 174.900 0.046 0.000 1.171 441 G CA 0.663 45.786 45.100 0.038 0.000 0.775 441 G HN 0.430 nan 8.290 nan 0.000 0.543 442 Q N -0.712 119.107 119.800 0.032 0.000 2.167 442 Q HA 0.015 4.236 4.340 -0.199 0.000 0.202 442 Q C 2.432 178.470 176.000 0.062 0.000 0.970 442 Q CA 0.700 56.527 55.803 0.039 0.000 0.855 442 Q CB -0.175 28.570 28.738 0.011 0.000 0.911 442 Q HN 0.410 nan 8.270 nan 0.000 0.438 443 L N 1.126 122.371 121.223 0.037 0.000 2.072 443 L HA -0.125 4.096 4.340 -0.199 0.000 0.205 443 L C 1.754 178.676 176.870 0.087 0.000 1.079 443 L CA 1.800 56.668 54.840 0.046 0.000 0.752 443 L CB -0.220 41.827 42.059 -0.020 0.000 0.906 443 L HN -0.048 nan 8.230 nan 0.000 0.436 444 K N -0.419 120.030 120.400 0.081 0.000 2.032 444 K HA -0.199 4.002 4.320 -0.199 0.000 0.209 444 K C 2.007 178.686 176.600 0.132 0.000 1.048 444 K CA 1.897 58.268 56.287 0.141 0.000 0.927 444 K CB -0.208 32.395 32.500 0.171 0.000 0.712 444 K HN 0.421 nan 8.250 nan 0.000 0.441 445 E N 0.062 120.328 120.200 0.111 0.000 2.038 445 E HA -0.225 4.006 4.350 -0.199 0.000 0.195 445 E C 1.906 178.570 176.600 0.106 0.000 1.000 445 E CA 1.397 57.854 56.400 0.096 0.000 0.803 445 E CB -0.206 29.546 29.700 0.086 0.000 0.750 445 E HN 0.264 nan 8.360 nan 0.000 0.448 446 F N 1.135 121.076 119.950 -0.014 0.000 2.095 446 F HA -0.254 4.151 4.527 -0.203 0.000 0.298 446 F C 1.994 177.772 175.800 -0.038 0.000 1.104 446 F CA 1.021 59.004 58.000 -0.028 0.000 1.232 446 F CB -0.025 38.952 39.000 -0.040 0.000 0.987 446 F HN -0.028 nan 8.300 nan 0.000 0.475 447 L N 0.727 121.937 121.223 -0.022 0.000 2.005 447 L HA -0.211 4.010 4.340 -0.199 0.000 0.207 447 L C 2.151 178.967 176.870 -0.089 0.000 1.072 447 L CA 1.816 56.567 54.840 -0.148 0.000 0.744 447 L CB -1.358 40.565 42.059 -0.227 0.000 0.895 447 L HN 0.118 nan 8.230 nan 0.000 0.433 448 D N -0.521 119.897 120.400 0.030 0.000 2.117 448 D HA -0.146 4.375 4.640 -0.199 0.000 0.197 448 D C 2.203 178.486 176.300 -0.027 0.000 0.987 448 D CA 1.491 55.523 54.000 0.053 0.000 0.829 448 D CB -0.162 40.688 40.800 0.083 0.000 0.961 448 D HN 0.318 nan 8.370 nan 0.000 0.460 449 A N 0.933 123.713 122.820 -0.065 0.000 1.933 449 A HA -0.157 4.044 4.320 -0.199 0.000 0.218 449 A C 1.951 179.450 177.584 -0.142 0.000 1.175 449 A CA 1.268 53.252 52.037 -0.089 0.000 0.628 449 A CB -0.312 18.641 19.000 -0.079 0.000 0.814 449 A HN 0.156 nan 8.150 nan 0.000 0.444 450 N N -0.479 118.073 118.700 -0.247 0.000 2.415 450 N HA 0.097 4.718 4.740 -0.199 0.000 0.176 450 N C 1.573 176.973 175.510 -0.183 0.000 1.042 450 N CA 0.486 53.368 53.050 -0.280 0.000 0.902 450 N CB -0.031 38.137 38.487 -0.531 0.000 0.986 450 N HN 0.434 nan 8.380 nan 0.000 0.447 451 L N 0.839 121.980 121.223 -0.136 0.000 2.156 451 L HA -0.019 4.202 4.340 -0.199 0.000 0.208 451 L C 2.402 179.246 176.870 -0.044 0.000 1.095 451 L CA 0.716 55.517 54.840 -0.065 0.000 0.770 451 L CB -0.307 41.747 42.059 -0.008 0.000 0.914 451 L HN 0.084 nan 8.230 nan 0.000 0.439 452 A N -0.616 122.176 122.820 -0.048 0.000 2.014 452 A HA 0.066 4.267 4.320 -0.199 0.000 0.218 452 A C 2.079 179.639 177.584 -0.039 0.000 1.163 452 A CA 1.386 53.401 52.037 -0.036 0.000 0.652 452 A CB -0.573 18.406 19.000 -0.034 0.000 0.808 452 A HN 0.529 nan 8.150 nan 0.000 0.449 453 G N -1.225 107.541 108.800 -0.056 0.000 2.396 453 G HA2 -0.274 3.567 3.960 -0.199 0.000 0.242 453 G HA3 -0.274 3.567 3.960 -0.199 0.000 0.242 453 G C 0.567 175.438 174.900 -0.048 0.000 1.069 453 G CA 1.217 46.286 45.100 -0.052 0.000 0.633 453 G HN 1.992 nan 8.290 nan 0.000 0.517 454 S N -1.331 114.345 115.700 -0.041 0.000 2.607 454 S HA 0.829 5.180 4.470 -0.199 0.000 0.273 454 S C 0.674 175.254 174.600 -0.033 0.000 1.148 454 S CA 0.301 58.478 58.200 -0.038 0.000 0.833 454 S CB 1.561 64.743 63.200 -0.031 0.000 1.130 454 S HN 1.699 nan 8.310 nan 0.000 0.470 455 A N 0.633 123.435 122.820 -0.030 0.000 2.123 455 A HA 0.521 4.722 4.320 -0.199 0.000 0.214 455 A C 0.620 178.193 177.584 -0.018 0.000 1.152 455 A CA 0.510 52.533 52.037 -0.023 0.000 0.728 455 A CB -0.397 18.591 19.000 -0.020 0.000 0.814 455 A HN 0.871 nan 8.150 nan 0.000 0.464 456 M N 0.229 119.819 119.600 -0.018 0.000 2.325 456 M HA 0.228 4.589 4.480 -0.199 0.000 0.285 456 M C -1.845 174.450 176.300 -0.009 0.000 1.119 456 M CA -0.537 54.756 55.300 -0.012 0.000 0.959 456 M CB 1.545 34.142 32.600 -0.005 0.000 1.737 456 M HN 0.002 nan 8.290 nan 0.000 0.486 457 E N 2.546 122.740 120.200 -0.010 0.000 2.328 457 E HA 0.121 4.352 4.350 -0.199 0.000 0.265 457 E C -0.442 176.166 176.600 0.013 0.000 1.057 457 E CA 0.146 56.546 56.400 -0.001 0.000 0.916 457 E CB 1.256 30.944 29.700 -0.019 0.000 0.993 457 E HN 0.568 nan 8.360 nan 0.000 0.446 458 S N 1.471 117.187 115.700 0.026 0.000 2.617 458 S HA 0.113 4.464 4.470 -0.199 0.000 0.269 458 S C 1.377 176.006 174.600 0.049 0.000 1.292 458 S CA -0.115 58.107 58.200 0.037 0.000 1.010 458 S CB 0.693 63.921 63.200 0.047 0.000 0.944 458 S HN 0.577 nan 8.310 nan 0.000 0.536 459 T N 0.388 114.973 114.554 0.050 0.000 3.088 459 T HA 0.151 4.382 4.350 -0.199 0.000 0.259 459 T C 0.366 175.120 174.700 0.089 0.000 1.122 459 T CA 0.084 62.235 62.100 0.086 0.000 1.095 459 T CB -0.264 68.651 68.868 0.079 0.000 0.930 459 T HN 0.281 nan 8.240 nan 0.000 0.508 460 V N 2.816 122.727 119.914 -0.004 0.000 2.383 460 V HA 0.482 4.483 4.120 -0.199 0.000 0.275 460 V C -0.033 176.097 176.094 0.059 0.000 1.036 460 V CA -0.866 61.377 62.300 -0.095 0.000 0.889 460 V CB 1.102 32.736 31.823 -0.315 0.000 0.985 460 V HN 0.547 nan 8.190 nan 0.000 0.459 461 M N 5.848 125.492 119.600 0.073 0.000 2.300 461 M HA 0.684 5.045 4.480 -0.199 0.000 0.348 461 M C -1.264 175.016 176.300 -0.033 0.000 1.151 461 M CA -0.423 54.916 55.300 0.066 0.000 1.046 461 M CB 1.831 34.512 32.600 0.136 0.000 1.647 461 M HN 0.518 nan 8.290 nan 0.000 0.451 462 V N 6.875 126.737 119.914 -0.087 0.000 2.459 462 V HA 0.500 4.501 4.120 -0.199 0.000 0.295 462 V C -0.947 175.012 176.094 -0.226 0.000 1.029 462 V CA -0.687 61.423 62.300 -0.316 0.000 0.874 462 V CB 1.738 33.285 31.823 -0.460 0.000 0.985 462 V HN 0.888 nan 8.190 nan 0.000 0.438 463 L N 8.062 129.128 121.223 -0.261 0.000 2.265 463 L HA 0.613 4.834 4.340 -0.199 0.000 0.289 463 L C 0.261 177.019 176.870 -0.187 0.000 1.033 463 L CA -0.312 54.416 54.840 -0.186 0.000 0.814 463 L CB 1.035 42.986 42.059 -0.179 0.000 1.203 463 L HN 0.560 nan 8.230 nan 0.000 0.423 464 R N 2.239 122.657 120.500 -0.137 0.000 2.604 464 R HA 0.310 4.530 4.340 -0.199 0.000 0.287 464 R C 0.374 176.624 176.300 -0.084 0.000 0.970 464 R CA -0.895 55.140 56.100 -0.108 0.000 0.946 464 R CB 0.974 31.225 30.300 -0.082 0.000 1.127 464 R HN 0.603 nan 8.270 nan 0.000 0.473 465 N N 0.895 119.555 118.700 -0.066 0.000 2.741 465 N HA -0.228 4.393 4.740 -0.199 0.000 0.250 465 N C 0.215 175.699 175.510 -0.042 0.000 1.115 465 N CA 1.153 54.172 53.050 -0.051 0.000 0.724 465 N CB -0.582 37.867 38.487 -0.063 0.000 1.090 465 N HN 0.813 nan 8.380 nan 0.000 0.558 466 M N -0.899 118.668 119.600 -0.056 0.000 2.248 466 M HA 0.079 4.440 4.480 -0.199 0.000 0.265 466 M C 0.350 176.637 176.300 -0.022 0.000 1.079 466 M CA 1.401 56.667 55.300 -0.056 0.000 1.150 466 M CB 0.367 32.877 32.600 -0.150 0.000 1.366 466 M HN 0.128 nan 8.290 nan 0.000 0.433 467 V N -2.555 117.342 119.914 -0.029 0.000 3.049 467 V HA 0.456 4.457 4.120 -0.199 0.000 0.309 467 V C -1.045 175.045 176.094 -0.006 0.000 1.148 467 V CA -1.373 60.922 62.300 -0.009 0.000 0.990 467 V CB 1.456 33.268 31.823 -0.019 0.000 1.039 467 V HN 0.115 nan 8.190 nan 0.000 0.430 468 D N 2.963 123.366 120.400 0.005 0.000 2.302 468 D HA 0.335 4.856 4.640 -0.199 0.000 0.248 468 D C -1.762 174.535 176.300 -0.005 0.000 1.094 468 D CA -1.539 52.462 54.000 0.002 0.000 0.897 468 D CB 2.477 43.284 40.800 0.011 0.000 1.200 468 D HN 0.349 nan 8.370 nan 0.000 0.429 469 P HA -0.183 nan 4.420 nan 0.000 0.217 469 P C 0.935 178.228 177.300 -0.011 0.000 1.148 469 P CA 2.125 65.214 63.100 -0.018 0.000 0.834 469 P CB 0.137 31.822 31.700 -0.025 0.000 0.783 470 K N -0.449 119.948 120.400 -0.005 0.000 2.366 470 K HA -0.081 4.120 4.320 -0.199 0.000 0.198 470 K C 1.495 178.097 176.600 0.003 0.000 1.044 470 K CA 1.469 57.756 56.287 -0.001 0.000 0.973 470 K CB -1.364 31.138 32.500 0.002 0.000 0.767 470 K HN 0.162 nan 8.250 nan 0.000 0.475 471 D N 0.086 120.489 120.400 0.005 0.000 2.317 471 D HA 0.087 4.608 4.640 -0.199 0.000 0.211 471 D C 0.388 176.691 176.300 0.005 0.000 0.966 471 D CA 0.078 54.083 54.000 0.010 0.000 0.876 471 D CB -0.140 40.669 40.800 0.015 0.000 0.927 471 D HN 0.540 nan 8.370 nan 0.000 0.519 472 I N 2.309 122.879 120.570 -0.001 0.000 2.598 472 I HA -0.011 4.040 4.170 -0.199 0.000 0.284 472 I C 0.522 176.639 176.117 0.000 0.000 1.140 472 I CA 0.049 61.347 61.300 -0.002 0.000 1.420 472 I CB 0.437 38.434 38.000 -0.006 0.000 1.387 472 I HN -0.062 nan 8.210 nan 0.000 0.553 473 D N 3.043 123.444 120.400 0.002 0.000 2.801 473 D HA 0.227 4.748 4.640 -0.199 0.000 0.277 473 D C 0.014 176.316 176.300 0.003 0.000 1.125 473 D CA -0.552 53.449 54.000 0.003 0.000 1.102 473 D CB 0.479 41.282 40.800 0.005 0.000 1.400 473 D HN 0.248 nan 8.370 nan 0.000 0.601 474 D N -1.006 119.396 120.400 0.003 0.000 2.317 474 D HA -0.009 4.512 4.640 -0.199 0.000 0.211 474 D C 0.418 176.720 176.300 0.004 0.000 0.966 474 D CA 0.819 54.822 54.000 0.003 0.000 0.876 474 D CB -0.048 40.754 40.800 0.003 0.000 0.927 474 D HN 0.372 nan 8.370 nan 0.000 0.519 475 D N -0.156 120.247 120.400 0.005 0.000 2.289 475 D HA -0.042 4.479 4.640 -0.199 0.000 0.207 475 D C 1.903 178.205 176.300 0.003 0.000 0.966 475 D CA -0.033 53.970 54.000 0.005 0.000 0.868 475 D CB 0.170 40.975 40.800 0.009 0.000 0.943 475 D HN 0.005 nan 8.370 nan 0.000 0.514 476 L N 1.271 122.494 121.223 0.000 0.000 2.012 476 L HA -0.186 4.035 4.340 -0.199 0.000 0.210 476 L C 1.983 178.846 176.870 -0.012 0.000 1.073 476 L CA 1.872 56.708 54.840 -0.008 0.000 0.748 476 L CB -0.502 41.550 42.059 -0.011 0.000 0.891 476 L HN 0.020 nan 8.230 nan 0.000 0.431 477 E N -1.034 119.162 120.200 -0.006 0.000 2.058 477 E HA -0.206 4.025 4.350 -0.199 0.000 0.194 477 E C 2.083 178.678 176.600 -0.008 0.000 0.997 477 E CA 1.259 57.656 56.400 -0.006 0.000 0.801 477 E CB -0.550 29.152 29.700 0.003 0.000 0.746 477 E HN 0.610 nan 8.360 nan 0.000 0.450 478 G N 0.271 109.069 108.800 -0.003 0.000 2.422 478 G HA2 -0.273 3.568 3.960 -0.199 0.000 0.218 478 G HA3 -0.273 3.568 3.960 -0.199 0.000 0.218 478 G C 1.279 176.179 174.900 0.000 0.000 1.146 478 G CA 0.861 45.960 45.100 -0.001 0.000 0.769 478 G HN 0.314 nan 8.290 nan 0.000 0.547 479 E N -0.133 120.067 120.200 0.001 0.000 2.031 479 E HA -0.090 4.141 4.350 -0.199 0.000 0.193 479 E C 2.759 179.359 176.600 0.001 0.000 0.994 479 E CA 1.074 57.477 56.400 0.006 0.000 0.800 479 E CB -0.167 29.537 29.700 0.007 0.000 0.752 479 E HN 0.261 nan 8.360 nan 0.000 0.447 480 V N 1.230 121.131 119.914 -0.021 0.000 2.287 480 V HA -0.294 3.707 4.120 -0.199 0.000 0.248 480 V C 2.310 178.399 176.094 -0.008 0.000 1.053 480 V CA 2.245 64.525 62.300 -0.033 0.000 1.027 480 V CB -0.870 30.916 31.823 -0.061 0.000 0.646 480 V HN 0.365 nan 8.190 nan 0.000 0.447 481 T N -0.660 113.884 114.554 -0.016 0.000 2.699 481 T HA -0.258 3.973 4.350 -0.199 0.000 0.268 481 T C 1.922 176.628 174.700 0.011 0.000 1.036 481 T CA 1.955 64.044 62.100 -0.018 0.000 1.147 481 T CB -0.213 68.642 68.868 -0.020 0.000 0.862 481 T HN 0.453 nan 8.240 nan 0.000 0.446 482 E N 0.909 121.119 120.200 0.016 0.000 2.076 482 E HA -0.076 4.155 4.350 -0.199 0.000 0.190 482 E C 2.289 178.907 176.600 0.029 0.000 0.979 482 E CA 0.902 57.314 56.400 0.019 0.000 0.807 482 E CB -0.043 29.665 29.700 0.015 0.000 0.761 482 E HN 0.632 nan 8.360 nan 0.000 0.454 483 E N -0.538 119.694 120.200 0.054 0.000 2.077 483 E HA -0.190 4.041 4.350 -0.199 0.000 0.193 483 E C 2.134 178.822 176.600 0.146 0.000 0.989 483 E CA 1.318 57.773 56.400 0.091 0.000 0.800 483 E CB -0.386 29.396 29.700 0.137 0.000 0.746 483 E HN 0.281 nan 8.360 nan 0.000 0.452 484 C N 1.115 120.544 119.300 0.215 0.000 2.481 484 C HA 0.080 4.421 4.460 -0.199 0.000 0.275 484 C C 2.626 177.870 174.990 0.422 0.000 1.419 484 C CA 0.493 59.781 59.018 0.449 0.000 1.773 484 C CB -1.196 26.730 27.740 0.311 0.000 1.862 484 C HN 0.628 nan 8.230 nan 0.000 0.530 485 G N 1.349 110.252 108.800 0.172 0.000 2.559 485 G HA2 -0.191 3.650 3.960 -0.199 0.000 0.216 485 G HA3 -0.191 3.650 3.960 -0.199 0.000 0.216 485 G C 1.595 176.510 174.900 0.025 0.000 1.126 485 G CA 0.764 45.939 45.100 0.125 0.000 0.778 485 G HN 0.790 nan 8.290 nan 0.000 0.543 486 K N -0.506 119.798 120.400 -0.161 0.000 2.432 486 K HA 0.156 4.357 4.320 -0.199 0.000 0.196 486 K C 1.155 177.482 176.600 -0.454 0.000 1.038 486 K CA 0.564 56.627 56.287 -0.373 0.000 0.986 486 K CB -0.210 31.954 32.500 -0.560 0.000 0.782 486 K HN 0.283 nan 8.250 nan 0.000 0.485 487 F N 0.709 120.708 119.950 0.081 0.000 2.731 487 F HA 0.389 4.797 4.527 -0.197 0.000 0.298 487 F C 1.121 176.894 175.800 -0.045 0.000 1.106 487 F CA 0.116 58.105 58.000 -0.017 0.000 1.329 487 F CB 1.255 40.190 39.000 -0.108 0.000 1.100 487 F HN 0.261 nan 8.300 nan 0.000 0.592 488 G N -0.282 108.652 108.800 0.223 0.000 2.356 488 G HA2 0.424 4.265 3.960 -0.199 0.000 0.288 488 G HA3 0.424 4.265 3.960 -0.199 0.000 0.288 488 G C -1.639 173.446 174.900 0.308 0.000 1.302 488 G CA -0.594 44.634 45.100 0.214 0.000 0.887 488 G HN 0.207 nan 8.290 nan 0.000 0.521 489 A N -0.376 122.598 122.820 0.257 0.000 2.404 489 A HA 0.583 4.784 4.320 -0.199 0.000 0.273 489 A C 0.325 178.026 177.584 0.195 0.000 1.144 489 A CA -0.110 52.038 52.037 0.185 0.000 0.806 489 A CB 0.301 19.373 19.000 0.120 0.000 1.080 489 A HN 1.561 nan 8.150 nan 0.000 0.509 490 V N 4.665 124.611 119.914 0.054 0.000 2.385 490 V HA 0.079 4.080 4.120 -0.199 0.000 0.269 490 V C 0.766 176.803 176.094 -0.096 0.000 1.043 490 V CA -0.370 61.833 62.300 -0.161 0.000 0.906 490 V CB 0.644 32.338 31.823 -0.214 0.000 0.995 490 V HN 0.974 nan 8.190 nan 0.000 0.467 491 N N 3.241 121.878 118.700 -0.104 0.000 2.148 491 N HA 0.055 4.676 4.740 -0.199 0.000 0.186 491 N C 0.779 176.273 175.510 -0.027 0.000 1.031 491 N CA 0.988 54.018 53.050 -0.032 0.000 0.848 491 N CB 0.074 38.562 38.487 0.002 0.000 1.005 491 N HN 0.652 nan 8.380 nan 0.000 0.427 492 R N -0.414 120.056 120.500 -0.050 0.000 2.594 492 R HA 0.446 4.667 4.340 -0.199 0.000 0.265 492 R C -2.102 174.190 176.300 -0.013 0.000 1.070 492 R CA -0.396 55.708 56.100 0.006 0.000 0.909 492 R CB 1.508 31.866 30.300 0.098 0.000 1.243 492 R HN -0.199 nan 8.270 nan 0.000 0.455 493 V N 5.586 125.505 119.914 0.008 0.000 2.444 493 V HA 0.506 4.507 4.120 -0.199 0.000 0.294 493 V C -0.277 175.865 176.094 0.080 0.000 1.022 493 V CA -0.609 61.704 62.300 0.021 0.000 0.850 493 V CB 1.763 33.573 31.823 -0.022 0.000 0.992 493 V HN 0.582 nan 8.190 nan 0.000 0.426 494 I N 5.637 126.303 120.570 0.160 0.000 2.355 494 I HA 0.420 4.471 4.170 -0.199 0.000 0.288 494 I C -0.514 175.734 176.117 0.220 0.000 0.999 494 I CA -0.613 60.796 61.300 0.181 0.000 1.163 494 I CB 1.723 39.828 38.000 0.173 0.000 1.316 494 I HN 0.355 nan 8.210 nan 0.000 0.454 495 I N 6.953 127.611 120.570 0.148 0.000 2.278 495 I HA 0.105 4.156 4.170 -0.199 0.000 0.296 495 I C -0.443 175.790 176.117 0.193 0.000 1.121 495 I CA -0.231 61.146 61.300 0.128 0.000 1.267 495 I CB -0.613 37.420 38.000 0.055 0.000 1.447 495 I HN 0.460 nan 8.210 nan 0.000 0.509 496 Y N 6.472 126.835 120.300 0.106 0.000 2.330 496 Y HA 0.378 4.808 4.550 -0.199 0.000 0.336 496 Y C -0.051 175.889 175.900 0.066 0.000 1.036 496 Y CA -0.534 57.636 58.100 0.117 0.000 1.125 496 Y CB 1.165 39.788 38.460 0.273 0.000 1.194 496 Y HN 0.503 nan 8.280 nan 0.000 0.469 497 Q N 5.073 124.610 119.800 -0.438 0.000 2.307 497 Q HA 0.323 4.544 4.340 -0.199 0.000 0.262 497 Q C -1.191 174.449 176.000 -0.600 0.000 0.961 497 Q CA -0.735 54.846 55.803 -0.369 0.000 0.882 497 Q CB 2.240 30.853 28.738 -0.208 0.000 1.264 497 Q HN 0.663 nan 8.270 nan 0.000 0.446 498 E N 2.504 122.503 120.200 -0.335 0.000 2.234 498 E HA 0.226 4.457 4.350 -0.199 0.000 0.266 498 E C -1.421 175.129 176.600 -0.084 0.000 0.877 498 E CA -0.647 55.622 56.400 -0.219 0.000 0.758 498 E CB 1.539 31.227 29.700 -0.019 0.000 1.170 498 E HN 0.318 nan 8.360 nan 0.000 0.415 499 K N 3.119 123.483 120.400 -0.059 0.000 2.276 499 K HA 0.113 4.314 4.320 -0.199 0.000 0.283 499 K C -0.545 176.058 176.600 0.005 0.000 1.044 499 K CA -0.342 55.930 56.287 -0.025 0.000 0.944 499 K CB 0.735 33.221 32.500 -0.023 0.000 1.012 499 K HN 0.382 nan 8.250 nan 0.000 0.472 500 Q N 2.715 122.520 119.800 0.008 0.000 2.673 500 Q HA 0.289 4.510 4.340 -0.199 0.000 0.224 500 Q C -0.167 175.843 176.000 0.018 0.000 1.226 500 Q CA -0.175 55.640 55.803 0.020 0.000 1.019 500 Q CB 0.953 29.702 28.738 0.019 0.000 1.312 500 Q HN 0.929 nan 8.270 nan 0.000 0.566 501 G N 1.304 110.117 108.800 0.021 0.000 2.484 501 G HA2 -0.145 3.696 3.960 -0.199 0.000 0.685 501 G HA3 -0.145 3.696 3.960 -0.199 0.000 0.685 501 G C -0.236 174.672 174.900 0.014 0.000 1.294 501 G CA -0.611 44.500 45.100 0.018 0.000 0.879 501 G HN 0.520 nan 8.290 nan 0.000 0.646 502 E N -0.823 119.385 120.200 0.014 0.000 2.296 502 E HA 0.236 4.466 4.350 -0.199 0.000 0.196 502 E C 0.435 177.040 176.600 0.008 0.000 1.143 502 E CA 0.483 56.890 56.400 0.011 0.000 1.145 502 E CB -0.191 29.517 29.700 0.012 0.000 1.215 502 E HN 0.737 nan 8.360 nan 0.000 0.447 503 E N 0.843 121.047 120.200 0.006 0.000 3.117 503 E HA 0.115 4.346 4.350 -0.199 0.000 0.262 503 E C 0.117 176.719 176.600 0.002 0.000 1.202 503 E CA -0.395 56.008 56.400 0.005 0.000 0.853 503 E CB 0.758 30.461 29.700 0.006 0.000 1.426 503 E HN 0.151 nan 8.360 nan 0.000 0.387 504 E N 2.630 122.830 120.200 0.001 0.000 4.239 504 E HA -0.428 3.803 4.350 -0.199 0.000 0.202 504 E C 0.856 177.455 176.600 -0.002 0.000 1.315 504 E CA 3.070 59.470 56.400 -0.001 0.000 2.198 504 E CB -1.405 28.295 29.700 0.000 0.000 1.906 504 E HN 0.709 nan 8.360 nan 0.000 0.275 505 D N 1.136 121.536 120.400 -0.000 0.000 2.349 505 D HA 0.139 4.660 4.640 -0.199 0.000 0.224 505 D C 0.660 176.960 176.300 0.000 0.000 1.029 505 D CA 0.670 54.670 54.000 0.000 0.000 0.879 505 D CB -0.434 40.366 40.800 0.001 0.000 0.906 505 D HN 0.563 nan 8.370 nan 0.000 0.528 506 A N 1.264 124.084 122.820 0.000 0.000 2.561 506 A HA -0.030 4.171 4.320 -0.199 0.000 0.234 506 A C 0.503 178.085 177.584 -0.002 0.000 1.055 506 A CA -0.051 51.987 52.037 0.001 0.000 0.756 506 A CB 0.067 19.068 19.000 0.003 0.000 0.986 506 A HN 0.315 nan 8.150 nan 0.000 0.505 507 E N 1.607 121.807 120.200 -0.000 0.000 2.331 507 E HA 0.382 4.613 4.350 -0.199 0.000 0.272 507 E C -0.916 175.678 176.600 -0.010 0.000 1.036 507 E CA -0.347 56.051 56.400 -0.003 0.000 0.864 507 E CB 0.416 30.117 29.700 0.001 0.000 1.035 507 E HN 0.518 nan 8.360 nan 0.000 0.408 508 I N 5.714 126.274 120.570 -0.017 0.000 2.331 508 I HA 0.243 4.294 4.170 -0.199 0.000 0.292 508 I C 0.022 176.123 176.117 -0.028 0.000 0.998 508 I CA -0.721 60.560 61.300 -0.031 0.000 1.267 508 I CB 0.743 38.718 38.000 -0.042 0.000 1.386 508 I HN 0.449 nan 8.210 nan 0.000 0.476 509 I N 4.476 125.028 120.570 -0.031 0.000 2.846 509 I HA 0.667 4.718 4.170 -0.199 0.000 0.307 509 I C -0.654 175.443 176.117 -0.033 0.000 1.053 509 I CA -0.871 60.415 61.300 -0.022 0.000 1.050 509 I CB 1.833 39.830 38.000 -0.005 0.000 1.239 509 I HN 0.121 nan 8.210 nan 0.000 0.439 510 V N 3.385 123.283 119.914 -0.026 0.000 2.398 510 V HA 0.476 4.477 4.120 -0.199 0.000 0.286 510 V C -0.049 176.032 176.094 -0.022 0.000 1.026 510 V CA -0.678 61.609 62.300 -0.022 0.000 0.868 510 V CB 1.087 32.894 31.823 -0.026 0.000 0.982 510 V HN 0.664 nan 8.190 nan 0.000 0.443 511 K N 5.424 125.835 120.400 0.019 0.000 2.307 511 K HA 0.609 4.810 4.320 -0.199 0.000 0.263 511 K C -1.016 175.497 176.600 -0.145 0.000 0.973 511 K CA -0.465 55.755 56.287 -0.111 0.000 0.846 511 K CB 2.104 34.547 32.500 -0.096 0.000 1.100 511 K HN 0.558 nan 8.250 nan 0.000 0.438 512 I N 4.537 124.956 120.570 -0.252 0.000 2.307 512 I HA 0.219 4.269 4.170 -0.199 0.000 0.287 512 I C -0.517 175.433 176.117 -0.278 0.000 1.054 512 I CA -0.645 60.557 61.300 -0.163 0.000 1.218 512 I CB 0.174 38.100 38.000 -0.123 0.000 1.398 512 I HN 0.348 nan 8.210 nan 0.000 0.475 513 F N 5.726 125.638 119.950 -0.063 0.000 2.410 513 F HA 0.365 4.773 4.527 -0.199 0.000 0.348 513 F C 0.319 176.038 175.800 -0.134 0.000 1.106 513 F CA -0.496 57.436 58.000 -0.112 0.000 1.163 513 F CB 1.191 40.174 39.000 -0.028 0.000 1.129 513 F HN 0.048 nan 8.300 nan 0.000 0.516 514 V N 3.140 123.021 119.914 -0.055 0.000 2.419 514 V HA 0.227 4.228 4.120 -0.199 0.000 0.287 514 V C -0.362 175.533 176.094 -0.332 0.000 1.017 514 V CA -0.959 61.212 62.300 -0.216 0.000 0.844 514 V CB 1.327 33.005 31.823 -0.242 0.000 1.011 514 V HN 0.732 nan 8.190 nan 0.000 0.429 515 E N 4.034 124.010 120.200 -0.374 0.000 2.200 515 E HA 0.554 4.785 4.350 -0.199 0.000 0.283 515 E C -1.342 175.054 176.600 -0.339 0.000 1.015 515 E CA -0.407 55.794 56.400 -0.332 0.000 0.819 515 E CB 0.944 30.466 29.700 -0.295 0.000 1.081 515 E HN 0.493 nan 8.360 nan 0.000 0.397 516 F N 1.108 121.032 119.950 -0.043 0.000 2.457 516 F HA 0.125 4.532 4.527 -0.199 0.000 0.330 516 F C 1.906 177.710 175.800 0.008 0.000 1.069 516 F CA -0.272 57.729 58.000 0.002 0.000 1.009 516 F CB 1.470 40.480 39.000 0.016 0.000 1.276 516 F HN 0.599 nan 8.300 nan 0.000 0.492 517 S N 0.474 116.317 115.700 0.239 0.000 2.406 517 S HA 0.044 4.395 4.470 -0.199 0.000 0.228 517 S C 0.331 174.999 174.600 0.112 0.000 1.020 517 S CA 0.702 58.982 58.200 0.134 0.000 0.965 517 S CB -0.140 63.126 63.200 0.110 0.000 0.798 517 S HN 0.514 nan 8.310 nan 0.000 0.488 518 I N -0.921 119.724 120.570 0.124 0.000 2.827 518 I HA 0.575 4.626 4.170 -0.199 0.000 0.298 518 I C 0.742 176.892 176.117 0.055 0.000 1.235 518 I CA -0.640 60.703 61.300 0.072 0.000 1.021 518 I CB 1.670 39.698 38.000 0.045 0.000 1.259 518 I HN 0.063 nan 8.210 nan 0.000 0.427 519 A N 3.324 126.163 122.820 0.032 0.000 2.131 519 A HA -0.157 4.044 4.320 -0.199 0.000 0.220 519 A C 1.949 179.527 177.584 -0.010 0.000 1.158 519 A CA 2.125 54.172 52.037 0.017 0.000 0.665 519 A CB -0.825 18.179 19.000 0.007 0.000 0.795 519 A HN 0.891 nan 8.150 nan 0.000 0.460 520 S N -0.484 115.202 115.700 -0.024 0.000 2.461 520 S HA -0.071 4.280 4.470 -0.199 0.000 0.228 520 S C 1.491 176.056 174.600 -0.059 0.000 1.005 520 S CA 0.968 59.150 58.200 -0.031 0.000 0.942 520 S CB -0.202 62.980 63.200 -0.031 0.000 0.776 520 S HN 0.711 nan 8.310 nan 0.000 0.514 521 E N 1.353 121.477 120.200 -0.127 0.000 2.076 521 E HA -0.045 4.186 4.350 -0.199 0.000 0.190 521 E C 1.985 178.169 176.600 -0.693 0.000 0.979 521 E CA 1.438 57.645 56.400 -0.322 0.000 0.807 521 E CB -0.416 29.130 29.700 -0.256 0.000 0.761 521 E HN 0.551 nan 8.360 nan 0.000 0.454 522 T N 0.190 114.409 114.554 -0.559 0.000 2.720 522 T HA -0.219 4.012 4.350 -0.199 0.000 0.268 522 T C 1.724 176.272 174.700 -0.254 0.000 1.037 522 T CA 1.779 63.628 62.100 -0.418 0.000 1.144 522 T CB -0.400 68.464 68.868 -0.006 0.000 0.864 522 T HN 0.268 nan 8.240 nan 0.000 0.444 523 H N 1.413 120.349 119.070 -0.224 0.000 2.321 523 H HA 0.043 4.480 4.556 -0.199 0.000 0.300 523 H C 2.278 177.485 175.328 -0.202 0.000 1.087 523 H CA 1.539 57.488 56.048 -0.165 0.000 1.319 523 H CB 0.005 29.701 29.762 -0.110 0.000 1.379 523 H HN 0.202 nan 8.280 nan 0.000 0.501 524 K N -0.214 120.094 120.400 -0.153 0.000 2.032 524 K HA -0.154 4.046 4.320 -0.199 0.000 0.209 524 K C 2.393 178.724 176.600 -0.449 0.000 1.048 524 K CA 1.060 57.233 56.287 -0.190 0.000 0.927 524 K CB -0.257 32.215 32.500 -0.047 0.000 0.712 524 K HN 0.367 nan 8.250 nan 0.000 0.441 525 A N 1.515 123.945 122.820 -0.650 0.000 1.883 525 A HA -0.170 4.030 4.320 -0.199 0.000 0.217 525 A C 2.151 179.336 177.584 -0.664 0.000 1.186 525 A CA 1.407 52.826 52.037 -1.031 0.000 0.624 525 A CB -0.614 17.980 19.000 -0.677 0.000 0.822 525 A HN 0.194 nan 8.150 nan 0.000 0.444 526 I N -0.981 119.339 120.570 -0.415 0.000 2.226 526 I HA -0.299 3.752 4.170 -0.199 0.000 0.245 526 I C 2.760 178.701 176.117 -0.294 0.000 1.100 526 I CA 1.572 62.698 61.300 -0.291 0.000 1.374 526 I CB -0.285 37.575 38.000 -0.233 0.000 1.057 526 I HN 0.298 nan 8.210 nan 0.000 0.413 527 Q N 0.473 120.060 119.800 -0.354 0.000 2.096 527 Q HA -0.176 4.045 4.340 -0.199 0.000 0.204 527 Q C 2.238 178.125 176.000 -0.187 0.000 0.982 527 Q CA 2.291 57.936 55.803 -0.264 0.000 0.850 527 Q CB -0.388 28.196 28.738 -0.257 0.000 0.901 527 Q HN 0.584 nan 8.270 nan 0.000 0.422 528 A N -1.327 121.344 122.820 -0.249 0.000 2.021 528 A HA 0.010 4.211 4.320 -0.199 0.000 0.216 528 A C 1.565 179.107 177.584 -0.070 0.000 1.163 528 A CA 0.648 52.614 52.037 -0.119 0.000 0.676 528 A CB 0.039 19.026 19.000 -0.023 0.000 0.818 528 A HN 0.306 nan 8.150 nan 0.000 0.453 529 L N -0.612 120.522 121.223 -0.148 0.000 2.463 529 L HA 0.229 4.449 4.340 -0.199 0.000 0.219 529 L C 0.597 177.475 176.870 0.013 0.000 1.088 529 L CA 0.265 55.103 54.840 -0.002 0.000 0.849 529 L CB -0.792 41.248 42.059 -0.031 0.000 1.012 529 L HN 0.313 nan 8.230 nan 0.000 0.468 530 N N 0.410 119.074 118.700 -0.060 0.000 2.468 530 N HA 0.319 4.940 4.740 -0.199 0.000 0.265 530 N C 1.191 176.667 175.510 -0.056 0.000 1.199 530 N CA 1.220 54.234 53.050 -0.060 0.000 0.928 530 N CB 0.534 38.971 38.487 -0.084 0.000 1.059 530 N HN 0.319 nan 8.380 nan 0.000 0.467 531 G N 2.283 111.035 108.800 -0.081 0.000 2.179 531 G HA2 -0.288 3.553 3.960 -0.199 0.000 0.260 531 G HA3 -0.288 3.553 3.960 -0.199 0.000 0.260 531 G C 0.341 175.140 174.900 -0.168 0.000 0.977 531 G CA -0.012 45.011 45.100 -0.129 0.000 0.641 531 G HN 0.653 nan 8.290 nan 0.000 0.533 532 R N -0.930 119.509 120.500 -0.101 0.000 2.539 532 R HA 0.389 4.610 4.340 -0.199 0.000 0.275 532 R C -0.335 175.812 176.300 -0.255 0.000 1.077 532 R CA -0.335 55.684 56.100 -0.135 0.000 1.097 532 R CB 0.368 30.591 30.300 -0.127 0.000 1.018 532 R HN 0.257 nan 8.270 nan 0.000 0.483 533 W N 3.087 124.217 121.300 -0.282 0.000 2.338 533 W HA 0.277 4.818 4.660 -0.199 0.000 0.307 533 W C -0.672 175.589 176.519 -0.430 0.000 1.167 533 W CA -0.130 57.090 57.345 -0.207 0.000 1.208 533 W CB 0.641 30.023 29.460 -0.130 0.000 1.228 533 W HN 0.388 nan 8.180 nan 0.000 0.499 534 F N 3.033 123.104 119.950 0.201 0.000 2.430 534 F HA 0.447 4.854 4.527 -0.199 0.000 0.362 534 F C 0.663 176.548 175.800 0.142 0.000 1.103 534 F CA -1.144 56.938 58.000 0.138 0.000 1.045 534 F CB 1.129 40.171 39.000 0.070 0.000 1.276 534 F HN 0.587 nan 8.300 nan 0.000 0.444 535 A N 2.525 125.498 122.820 0.255 0.000 2.610 535 A HA 0.138 4.339 4.320 -0.199 0.000 0.299 535 A C 1.483 179.182 177.584 0.191 0.000 1.487 535 A CA 1.202 53.349 52.037 0.183 0.000 0.743 535 A CB -1.785 17.308 19.000 0.155 0.000 1.070 535 A HN 2.119 nan 8.150 nan 0.000 0.439 536 G N -1.541 107.412 108.800 0.254 0.000 2.179 536 G HA2 -0.067 3.773 3.960 -0.199 0.000 0.220 536 G HA3 -0.067 3.773 3.960 -0.199 0.000 0.220 536 G C -0.056 175.099 174.900 0.425 0.000 0.990 536 G CA 0.679 45.946 45.100 0.278 0.000 0.646 536 G HN 2.172 nan 8.290 nan 0.000 0.517 537 R N -0.390 120.353 120.500 0.405 0.000 2.673 537 R HA 0.679 4.900 4.340 -0.199 0.000 0.281 537 R C -0.895 175.298 176.300 -0.179 0.000 0.991 537 R CA -1.111 55.079 56.100 0.149 0.000 0.896 537 R CB 1.739 32.085 30.300 0.077 0.000 1.201 537 R HN 0.118 nan 8.270 nan 0.000 0.457 538 K N 2.577 122.515 120.400 -0.771 0.000 2.285 538 K HA 0.210 4.411 4.320 -0.199 0.000 0.286 538 K C -0.515 175.845 176.600 -0.400 0.000 1.072 538 K CA -0.478 55.198 56.287 -1.019 0.000 0.913 538 K CB 1.135 32.789 32.500 -1.410 0.000 1.067 538 K HN 0.424 nan 8.250 nan 0.000 0.479 539 V N 4.634 124.434 119.914 -0.190 0.000 2.649 539 V HA 0.111 4.111 4.120 -0.199 0.000 0.292 539 V C 0.007 176.046 176.094 -0.090 0.000 1.055 539 V CA -0.757 61.510 62.300 -0.054 0.000 1.023 539 V CB 1.526 33.419 31.823 0.118 0.000 0.992 539 V HN 0.459 nan 8.190 nan 0.000 0.480 540 V N 4.309 124.171 119.914 -0.086 0.000 2.364 540 V HA 0.623 4.623 4.120 -0.199 0.000 0.272 540 V C 0.480 176.531 176.094 -0.071 0.000 1.036 540 V CA -0.349 61.904 62.300 -0.078 0.000 0.880 540 V CB 1.156 32.937 31.823 -0.070 0.000 0.991 540 V HN 0.986 nan 8.190 nan 0.000 0.460 541 A N 5.725 128.506 122.820 -0.066 0.000 2.271 541 A HA 0.836 5.037 4.320 -0.199 0.000 0.317 541 A C -0.095 177.448 177.584 -0.069 0.000 1.245 541 A CA -0.492 51.502 52.037 -0.072 0.000 0.857 541 A CB 0.619 19.572 19.000 -0.077 0.000 1.175 541 A HN 0.967 nan 8.150 nan 0.000 0.512 542 E N 0.849 121.018 120.200 -0.052 0.000 2.445 542 E HA 0.564 4.795 4.350 -0.199 0.000 0.279 542 E C -0.843 175.764 176.600 0.011 0.000 1.018 542 E CA -1.051 55.332 56.400 -0.028 0.000 0.816 542 E CB 1.241 30.931 29.700 -0.016 0.000 1.356 542 E HN 0.687 nan 8.360 nan 0.000 0.462 543 V N -0.310 119.619 119.914 0.026 0.000 2.740 543 V HA 0.307 4.307 4.120 -0.199 0.000 0.303 543 V C -0.576 175.592 176.094 0.123 0.000 1.054 543 V CA -0.262 62.075 62.300 0.063 0.000 1.106 543 V CB -0.127 31.720 31.823 0.040 0.000 0.957 543 V HN 0.685 nan 8.190 nan 0.000 0.486 544 Y N 1.646 121.964 120.300 0.029 0.000 2.409 544 Y HA 0.472 4.903 4.550 -0.198 0.000 0.343 544 Y C 0.151 176.096 175.900 0.076 0.000 0.973 544 Y CA -1.085 57.066 58.100 0.085 0.000 1.064 544 Y CB 1.654 40.234 38.460 0.201 0.000 1.207 544 Y HN 0.952 nan 8.280 nan 0.000 0.452 545 D N 4.084 124.233 120.400 -0.418 0.000 2.479 545 D HA -0.073 4.448 4.640 -0.199 0.000 0.257 545 D C 1.132 177.448 176.300 0.026 0.000 1.230 545 D CA 0.833 54.709 54.000 -0.206 0.000 0.912 545 D CB 0.936 41.567 40.800 -0.282 0.000 1.130 545 D HN 0.772 nan 8.370 nan 0.000 0.515 546 Q N 2.998 122.844 119.800 0.076 0.000 2.096 546 Q HA -0.268 3.953 4.340 -0.199 0.000 0.204 546 Q C 1.557 177.659 176.000 0.169 0.000 0.982 546 Q CA 1.547 57.433 55.803 0.139 0.000 0.850 546 Q CB 0.105 28.891 28.738 0.080 0.000 0.901 546 Q HN 0.750 nan 8.270 nan 0.000 0.422 547 E N -0.257 119.995 120.200 0.087 0.000 2.106 547 E HA -0.191 4.040 4.350 -0.199 0.000 0.192 547 E C 2.054 178.695 176.600 0.068 0.000 0.984 547 E CA 0.711 57.149 56.400 0.064 0.000 0.806 547 E CB 0.138 29.853 29.700 0.024 0.000 0.750 547 E HN 0.314 nan 8.360 nan 0.000 0.458 548 R N -0.348 120.193 120.500 0.069 0.000 2.083 548 R HA -0.163 4.058 4.340 -0.199 0.000 0.237 548 R C 2.321 178.707 176.300 0.144 0.000 1.137 548 R CA 1.640 57.791 56.100 0.084 0.000 0.951 548 R CB -0.547 29.780 30.300 0.045 0.000 0.851 548 R HN 0.220 nan 8.270 nan 0.000 0.434 549 F N 2.327 122.345 119.950 0.113 0.000 2.095 549 F HA -0.233 4.175 4.527 -0.199 0.000 0.298 549 F C 1.709 177.470 175.800 -0.066 0.000 1.104 549 F CA 1.770 59.765 58.000 -0.008 0.000 1.232 549 F CB -0.171 38.863 39.000 0.056 0.000 0.987 549 F HN -0.049 nan 8.300 nan 0.000 0.475 550 D N -0.033 120.449 120.400 0.136 0.000 2.182 550 D HA -0.184 4.337 4.640 -0.199 0.000 0.201 550 D C 1.264 177.516 176.300 -0.080 0.000 0.986 550 D CA 1.191 55.206 54.000 0.026 0.000 0.847 550 D CB -0.460 40.388 40.800 0.081 0.000 0.942 550 D HN 0.404 nan 8.370 nan 0.000 0.467 551 N N 0.033 118.690 118.700 -0.073 0.000 2.295 551 N HA 0.022 4.643 4.740 -0.199 0.000 0.221 551 N C -0.379 175.051 175.510 -0.134 0.000 1.129 551 N CA 0.075 53.076 53.050 -0.083 0.000 0.836 551 N CB 0.699 39.162 38.487 -0.040 0.000 1.040 551 N HN -0.168 nan 8.380 nan 0.000 0.494 552 S N 0.778 116.331 115.700 -0.244 0.000 3.561 552 S HA -0.181 4.170 4.470 -0.199 0.000 0.318 552 S C -0.272 174.176 174.600 -0.254 0.000 1.181 552 S CA 0.694 58.706 58.200 -0.313 0.000 0.916 552 S CB -1.145 61.919 63.200 -0.226 0.000 0.966 552 S HN 0.548 nan 8.310 nan 0.000 0.550 553 D N 0.935 121.222 120.400 -0.188 0.000 2.443 553 D HA 0.460 4.981 4.640 -0.199 0.000 0.221 553 D C 0.535 176.778 176.300 -0.096 0.000 1.097 553 D CA -0.463 53.480 54.000 -0.095 0.000 0.865 553 D CB 0.247 41.047 40.800 0.000 0.000 1.034 553 D HN 0.365 nan 8.370 nan 0.000 0.511 554 L N 2.717 123.756 121.223 -0.307 0.000 2.818 554 L HA 0.125 4.346 4.340 -0.199 0.000 0.243 554 L C 1.726 178.559 176.870 -0.062 0.000 1.185 554 L CA -0.119 54.385 54.840 -0.559 0.000 0.988 554 L CB 0.101 41.259 42.059 -1.503 0.000 1.292 554 L HN 0.298 nan 8.230 nan 0.000 0.519 555 S N -0.752 115.038 115.700 0.151 0.000 2.528 555 S HA 0.208 4.559 4.470 -0.199 0.000 0.219 555 S C 1.122 175.895 174.600 0.288 0.000 0.985 555 S CA 0.121 58.467 58.200 0.243 0.000 0.914 555 S CB 0.189 63.491 63.200 0.169 0.000 0.776 555 S HN 0.281 nan 8.310 nan 0.000 0.526 556 A N 0.000 123.063 122.820 0.404 0.000 2.254 556 A HA 0.000 4.201 4.320 -0.199 0.000 0.244 556 A CA 0.000 52.221 52.037 0.306 0.000 0.836 556 A CB 0.000 19.054 19.000 0.090 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486