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 2xxx_1_C DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRKKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.639 174.600 0.065 0.000 1.055 432 S CA 0.000 58.255 58.200 0.092 0.000 1.107 432 S CB 0.000 63.237 63.200 0.062 0.000 0.593 433 L N 4.175 125.452 121.223 0.090 0.000 2.333 433 L HA 0.592 4.932 4.340 0.001 0.000 0.280 433 L C -0.513 176.382 176.870 0.041 0.000 1.004 433 L CA -1.024 53.806 54.840 -0.016 0.000 0.820 433 L CB 1.497 43.434 42.059 -0.202 0.000 1.247 433 L HN 0.567 nan 8.230 nan 0.000 0.416 434 I N 4.352 124.915 120.570 -0.011 0.000 2.337 434 I HA 0.158 4.328 4.170 0.001 0.000 0.291 434 I C 0.160 176.256 176.117 -0.034 0.000 1.046 434 I CA -0.243 61.060 61.300 0.005 0.000 1.324 434 I CB 1.344 39.341 38.000 -0.006 0.000 1.409 434 I HN 0.195 nan 8.210 nan 0.000 0.494 435 V N 5.901 125.812 119.914 -0.006 0.000 2.328 435 V HA 0.210 4.331 4.120 0.001 0.000 0.278 435 V C 0.623 176.659 176.094 -0.096 0.000 1.021 435 V CA -0.564 61.695 62.300 -0.068 0.000 0.838 435 V CB 1.398 33.181 31.823 -0.066 0.000 0.999 435 V HN 0.807 nan 8.190 nan 0.000 0.447 436 T N 4.033 118.517 114.554 -0.116 0.000 2.897 436 T HA 0.525 4.875 4.350 0.001 0.000 0.294 436 T C -0.041 174.558 174.700 -0.167 0.000 1.004 436 T CA 0.363 62.385 62.100 -0.130 0.000 1.106 436 T CB 1.042 69.841 68.868 -0.113 0.000 0.949 436 T HN 0.942 nan 8.240 nan 0.000 0.520 437 T N 3.435 117.863 114.554 -0.210 0.000 2.645 437 T HA 0.682 5.033 4.350 0.001 0.000 0.300 437 T C -1.853 172.679 174.700 -0.281 0.000 1.210 437 T CA -0.669 61.282 62.100 -0.248 0.000 1.034 437 T CB 1.028 69.715 68.868 -0.301 0.000 1.537 437 T HN 0.681 nan 8.240 nan 0.000 0.492 438 I N 1.601 121.988 120.570 -0.305 0.000 2.752 438 I HA 0.459 4.629 4.170 0.001 0.000 0.295 438 I C -1.329 174.628 176.117 -0.267 0.000 1.219 438 I CA -1.148 59.961 61.300 -0.318 0.000 1.030 438 I CB 1.615 39.325 38.000 -0.483 0.000 1.259 438 I HN 0.485 nan 8.210 nan 0.000 0.423 439 L N 5.124 126.217 121.223 -0.217 0.000 2.462 439 L HA 0.291 4.632 4.340 0.001 0.000 0.272 439 L C -0.272 176.549 176.870 -0.080 0.000 1.166 439 L CA 0.723 55.468 54.840 -0.158 0.000 0.880 439 L CB 0.050 42.046 42.059 -0.105 0.000 1.142 439 L HN 0.611 nan 8.230 nan 0.000 0.473 440 E N 2.264 122.438 120.200 -0.044 0.000 2.846 440 E HA 0.155 4.506 4.350 0.001 0.000 0.363 440 E C -1.027 175.594 176.600 0.036 0.000 0.933 440 E CA -0.220 56.209 56.400 0.048 0.000 0.766 440 E CB 0.704 30.460 29.700 0.093 0.000 1.404 440 E HN 0.556 nan 8.360 nan 0.000 0.408 441 E N 4.863 125.028 120.200 -0.058 0.000 2.360 441 E HA 0.158 4.508 4.350 0.001 0.000 0.269 441 E C -1.773 174.391 176.600 -0.726 0.000 1.022 441 E CA -1.544 54.657 56.400 -0.332 0.000 0.887 441 E CB 0.929 30.510 29.700 -0.199 0.000 0.990 441 E HN 0.288 nan 8.360 nan 0.000 0.426 442 P HA 0.095 nan 4.420 nan 0.000 0.262 442 P C -0.277 176.507 177.300 -0.860 0.000 1.651 442 P CA 0.119 62.544 63.100 -1.125 0.000 1.119 442 P CB 0.065 30.889 31.700 -1.460 0.000 1.552 443 Y N -0.389 119.639 120.300 -0.453 0.000 2.176 443 Y HA 0.062 4.613 4.550 0.001 0.000 0.291 443 Y C 1.279 176.979 175.900 -0.334 0.000 1.122 443 Y CA 0.826 58.760 58.100 -0.277 0.000 1.128 443 Y CB -0.143 38.238 38.460 -0.132 0.000 1.005 443 Y HN -0.269 nan 8.280 nan 0.000 0.509 444 V N 1.959 121.797 119.914 -0.126 0.000 2.668 444 V HA 0.448 4.568 4.120 0.001 0.000 0.304 444 V C -0.850 175.141 176.094 -0.172 0.000 1.071 444 V CA -0.950 61.235 62.300 -0.193 0.000 0.894 444 V CB 1.884 33.575 31.823 -0.218 0.000 1.008 444 V HN 0.156 nan 8.190 nan 0.000 0.425 445 L N 0.462 121.602 121.223 -0.138 0.000 2.469 445 L HA 0.779 5.120 4.340 0.001 0.000 0.256 445 L C -1.224 175.632 176.870 -0.023 0.000 1.006 445 L CA -0.857 53.933 54.840 -0.083 0.000 0.832 445 L CB 1.924 43.968 42.059 -0.024 0.000 1.421 445 L HN 0.333 nan 8.230 nan 0.000 0.410 446 F N 1.627 121.634 119.950 0.094 0.000 2.502 446 F HA 0.303 4.830 4.527 0.001 0.000 0.371 446 F C 0.999 176.797 175.800 -0.004 0.000 1.083 446 F CA 0.079 58.083 58.000 0.007 0.000 1.174 446 F CB 0.593 39.575 39.000 -0.031 0.000 1.096 446 F HN 0.509 nan 8.300 nan 0.000 0.545 447 K N 4.150 124.650 120.400 0.165 0.000 2.436 447 K HA 0.067 4.387 4.320 0.001 0.000 0.275 447 K C -0.484 176.160 176.600 0.073 0.000 0.999 447 K CA -0.072 56.280 56.287 0.109 0.000 0.980 447 K CB 0.421 32.964 32.500 0.072 0.000 0.919 447 K HN 0.553 nan 8.250 nan 0.000 0.484 448 K N 2.845 123.283 120.400 0.063 0.000 2.334 448 K HA 0.161 4.481 4.320 0.001 0.000 0.265 448 K C -0.796 175.809 176.600 0.008 0.000 1.039 448 K CA -0.547 55.757 56.287 0.028 0.000 0.920 448 K CB 1.508 34.032 32.500 0.041 0.000 1.160 448 K HN 0.695 nan 8.250 nan 0.000 0.451 449 S N 0.075 115.763 115.700 -0.020 0.000 2.745 449 S HA 0.260 4.730 4.470 0.001 0.000 0.306 449 S C 0.507 175.085 174.600 -0.035 0.000 1.137 449 S CA -0.781 57.404 58.200 -0.024 0.000 0.900 449 S CB 1.242 64.422 63.200 -0.033 0.000 1.176 449 S HN 0.589 nan 8.310 nan 0.000 0.520 450 D N 0.100 120.483 120.400 -0.029 0.000 2.194 450 D HA 0.073 4.713 4.640 0.001 0.000 0.204 450 D C 0.188 176.463 176.300 -0.041 0.000 0.964 450 D CA 1.120 55.102 54.000 -0.029 0.000 0.846 450 D CB -0.108 40.681 40.800 -0.018 0.000 0.962 450 D HN 0.255 nan 8.370 nan 0.000 0.490 451 K N 0.738 121.108 120.400 -0.051 0.000 2.238 451 K HA 0.438 4.759 4.320 0.001 0.000 0.239 451 K C -2.468 174.058 176.600 -0.124 0.000 0.987 451 K CA -2.333 53.916 56.287 -0.064 0.000 0.857 451 K CB 0.641 33.118 32.500 -0.038 0.000 1.154 451 K HN 0.021 nan 8.250 nan 0.000 0.439 452 P HA 0.223 nan 4.420 nan 0.000 0.271 452 P C -0.560 176.414 177.300 -0.543 0.000 1.216 452 P CA -0.083 62.814 63.100 -0.339 0.000 0.771 452 P CB 0.579 32.093 31.700 -0.310 0.000 0.864 453 L N 3.271 124.127 121.223 -0.612 0.000 2.333 453 L HA 0.530 4.870 4.340 0.001 0.000 0.269 453 L C -0.316 176.115 176.870 -0.730 0.000 1.010 453 L CA -1.004 53.509 54.840 -0.544 0.000 0.818 453 L CB 1.222 43.128 42.059 -0.255 0.000 1.306 453 L HN 0.345 nan 8.230 nan 0.000 0.430 454 Y N -0.345 119.924 120.300 -0.052 0.000 2.545 454 Y HA 0.694 5.244 4.550 0.001 0.000 0.348 454 Y C 0.770 176.653 175.900 -0.027 0.000 1.002 454 Y CA -0.239 57.836 58.100 -0.042 0.000 1.039 454 Y CB 1.786 40.230 38.460 -0.027 0.000 1.271 454 Y HN 0.788 nan 8.280 nan 0.000 0.467 455 G N 1.754 110.648 108.800 0.157 0.000 2.575 455 G HA2 -0.365 3.596 3.960 0.001 0.000 0.267 455 G HA3 -0.365 3.596 3.960 0.001 0.000 0.267 455 G C 0.607 175.584 174.900 0.129 0.000 1.264 455 G CA 0.345 45.523 45.100 0.130 0.000 0.935 455 G HN 0.708 nan 8.290 nan 0.000 0.568 456 N N 1.351 120.146 118.700 0.158 0.000 2.417 456 N HA -0.073 4.667 4.740 0.001 0.000 0.187 456 N C 1.480 177.095 175.510 0.175 0.000 1.027 456 N CA 1.642 54.843 53.050 0.252 0.000 0.891 456 N CB -0.355 38.216 38.487 0.140 0.000 0.956 456 N HN 0.555 nan 8.380 nan 0.000 0.442 457 D N 0.459 120.897 120.400 0.063 0.000 2.310 457 D HA -0.076 4.564 4.640 0.001 0.000 0.212 457 D C 1.644 177.908 176.300 -0.059 0.000 0.965 457 D CA 0.514 54.526 54.000 0.019 0.000 0.879 457 D CB -0.105 40.702 40.800 0.011 0.000 0.921 457 D HN 0.362 nan 8.370 nan 0.000 0.510 458 R N -0.584 119.786 120.500 -0.217 0.000 2.235 458 R HA 0.052 4.393 4.340 0.001 0.000 0.213 458 R C 0.084 176.140 176.300 -0.407 0.000 1.059 458 R CA 0.382 56.246 56.100 -0.392 0.000 0.997 458 R CB 0.086 30.004 30.300 -0.636 0.000 0.884 458 R HN 0.096 nan 8.270 nan 0.000 0.462 459 F N 0.733 120.728 119.950 0.074 0.000 2.480 459 F HA 0.310 4.837 4.527 0.001 0.000 0.329 459 F C 0.353 176.150 175.800 -0.005 0.000 1.091 459 F CA -1.252 56.737 58.000 -0.018 0.000 0.972 459 F CB 1.415 40.367 39.000 -0.079 0.000 1.150 459 F HN -0.046 nan 8.300 nan 0.000 0.467 460 E N 0.630 120.913 120.200 0.139 0.000 2.459 460 E HA 0.889 5.239 4.350 0.001 0.000 0.275 460 E C -0.497 175.949 176.600 -0.256 0.000 0.987 460 E CA -1.368 55.066 56.400 0.057 0.000 0.828 460 E CB 2.450 32.279 29.700 0.215 0.000 1.428 460 E HN 0.922 nan 8.360 nan 0.000 0.457 461 G N -0.575 107.757 108.800 -0.780 0.000 2.354 461 G HA2 -0.199 3.762 3.960 0.001 0.000 0.582 461 G HA3 -0.199 3.762 3.960 0.001 0.000 0.582 461 G C -0.531 173.434 174.900 -1.558 0.000 1.316 461 G CA -0.267 43.823 45.100 -1.683 0.000 0.995 461 G HN 0.671 nan 8.290 nan 0.000 0.573 462 Y N -0.086 119.261 120.300 -1.590 0.000 2.145 462 Y HA -0.064 4.487 4.550 0.001 0.000 0.286 462 Y C 3.006 178.717 175.900 -0.314 0.000 1.145 462 Y CA 3.085 60.718 58.100 -0.778 0.000 1.148 462 Y CB -0.455 37.856 38.460 -0.249 0.000 0.981 462 Y HN 0.589 nan 8.280 nan 0.000 0.507 463 C N 0.100 119.360 119.300 -0.066 0.000 2.446 463 C HA -0.096 4.364 4.460 0.001 0.000 0.279 463 C C 2.680 177.521 174.990 -0.248 0.000 1.366 463 C CA 0.347 59.287 59.018 -0.130 0.000 1.763 463 C CB -1.330 26.400 27.740 -0.017 0.000 1.929 463 C HN 0.592 nan 8.230 nan 0.000 0.509 464 I N 1.430 121.857 120.570 -0.239 0.000 2.202 464 I HA -0.125 4.046 4.170 0.001 0.000 0.242 464 I C 2.135 178.172 176.117 -0.133 0.000 1.091 464 I CA 1.777 62.981 61.300 -0.160 0.000 1.368 464 I CB -1.524 36.423 38.000 -0.088 0.000 1.058 464 I HN 0.295 nan 8.210 nan 0.000 0.410 465 D N 0.818 121.139 120.400 -0.131 0.000 2.123 465 D HA -0.184 4.456 4.640 0.001 0.000 0.196 465 D C 2.158 178.349 176.300 -0.181 0.000 0.992 465 D CA 0.930 54.887 54.000 -0.071 0.000 0.833 465 D CB -0.388 40.440 40.800 0.047 0.000 0.954 465 D HN 0.179 nan 8.370 nan 0.000 0.455 466 L N 0.576 121.598 121.223 -0.334 0.000 2.012 466 L HA -0.127 4.214 4.340 0.001 0.000 0.210 466 L C 2.075 178.789 176.870 -0.261 0.000 1.073 466 L CA 1.383 56.007 54.840 -0.361 0.000 0.748 466 L CB -0.858 40.871 42.059 -0.550 0.000 0.891 466 L HN 0.032 nan 8.230 nan 0.000 0.431 467 L N -0.199 120.858 121.223 -0.277 0.000 2.042 467 L HA -0.216 4.125 4.340 0.001 0.000 0.210 467 L C 2.687 179.362 176.870 -0.324 0.000 1.076 467 L CA 1.783 56.432 54.840 -0.318 0.000 0.749 467 L CB -0.763 41.043 42.059 -0.422 0.000 0.893 467 L HN 0.297 nan 8.230 nan 0.000 0.432 468 R N -0.747 119.634 120.500 -0.198 0.000 2.092 468 R HA -0.111 4.229 4.340 0.001 0.000 0.231 468 R C 2.117 178.355 176.300 -0.103 0.000 1.119 468 R CA 1.300 57.346 56.100 -0.089 0.000 0.970 468 R CB -0.217 30.087 30.300 0.008 0.000 0.864 468 R HN 0.481 nan 8.270 nan 0.000 0.440 469 E N 0.794 120.934 120.200 -0.099 0.000 2.072 469 E HA -0.154 4.196 4.350 0.001 0.000 0.191 469 E C 2.171 178.732 176.600 -0.066 0.000 0.985 469 E CA 0.865 57.223 56.400 -0.070 0.000 0.801 469 E CB -0.131 29.531 29.700 -0.063 0.000 0.750 469 E HN 0.323 nan 8.360 nan 0.000 0.452 470 L N 0.599 121.780 121.223 -0.070 0.000 2.046 470 L HA -0.181 4.160 4.340 0.001 0.000 0.208 470 L C 2.724 179.558 176.870 -0.059 0.000 1.077 470 L CA 0.986 55.841 54.840 0.025 0.000 0.747 470 L CB -0.411 41.712 42.059 0.105 0.000 0.896 470 L HN 0.081 nan 8.230 nan 0.000 0.432 471 S N -1.011 114.447 115.700 -0.403 0.000 2.359 471 S HA -0.211 4.259 4.470 0.001 0.000 0.224 471 S C 1.998 176.344 174.600 -0.423 0.000 1.035 471 S CA 2.063 59.696 58.200 -0.944 0.000 1.018 471 S CB -0.158 62.692 63.200 -0.583 0.000 0.876 471 S HN 0.434 nan 8.310 nan 0.000 0.448 472 T N 2.295 116.733 114.554 -0.193 0.000 2.674 472 T HA 0.017 4.368 4.350 0.001 0.000 0.265 472 T C 1.728 176.404 174.700 -0.038 0.000 1.039 472 T CA 1.523 63.570 62.100 -0.089 0.000 1.150 472 T CB -0.354 68.485 68.868 -0.048 0.000 0.864 472 T HN 0.374 nan 8.240 nan 0.000 0.427 473 I N 0.644 121.208 120.570 -0.011 0.000 2.226 473 I HA -0.116 4.055 4.170 0.001 0.000 0.245 473 I C 2.033 178.197 176.117 0.079 0.000 1.100 473 I CA 1.337 62.659 61.300 0.037 0.000 1.374 473 I CB -0.279 37.753 38.000 0.052 0.000 1.057 473 I HN 0.211 nan 8.210 nan 0.000 0.413 474 L N 0.007 121.314 121.223 0.139 0.000 2.416 474 L HA 0.257 4.597 4.340 0.001 0.000 0.216 474 L C 1.128 178.144 176.870 0.244 0.000 1.098 474 L CA 0.387 55.377 54.840 0.250 0.000 0.840 474 L CB -0.416 41.926 42.059 0.470 0.000 0.981 474 L HN 0.435 nan 8.230 nan 0.000 0.462 475 G N 1.838 110.706 108.800 0.115 0.000 2.417 475 G HA2 -0.283 3.678 3.960 0.001 0.000 0.291 475 G HA3 -0.283 3.678 3.960 0.001 0.000 0.291 475 G C -0.327 174.682 174.900 0.182 0.000 1.094 475 G CA 0.241 45.385 45.100 0.072 0.000 1.146 475 G HN 0.359 nan 8.290 nan 0.000 0.519 476 F N -0.850 119.170 119.950 0.117 0.000 2.620 476 F HA 0.930 5.457 4.527 0.001 0.000 0.320 476 F C 0.173 176.062 175.800 0.150 0.000 1.069 476 F CA -0.999 57.078 58.000 0.129 0.000 0.953 476 F CB 1.214 40.294 39.000 0.134 0.000 1.322 476 F HN 0.450 nan 8.300 nan 0.000 0.479 477 T N -0.191 114.565 114.554 0.336 0.000 2.895 477 T HA 0.747 5.097 4.350 0.001 0.000 0.283 477 T C -1.284 173.623 174.700 0.345 0.000 1.014 477 T CA -0.528 61.683 62.100 0.185 0.000 1.037 477 T CB 1.457 70.359 68.868 0.057 0.000 1.006 477 T HN 0.999 nan 8.240 nan 0.000 0.468 478 Y N -1.020 119.356 120.300 0.126 0.000 2.562 478 Y HA 0.743 5.294 4.550 0.001 0.000 0.345 478 Y C -0.812 175.129 175.900 0.068 0.000 1.045 478 Y CA -1.377 56.798 58.100 0.125 0.000 1.028 478 Y CB 1.662 40.239 38.460 0.194 0.000 1.297 478 Y HN 0.837 nan 8.280 nan 0.000 0.463 479 E N 3.699 124.004 120.200 0.176 0.000 2.182 479 E HA 0.428 4.779 4.350 0.001 0.000 0.258 479 E C -1.323 175.369 176.600 0.152 0.000 0.879 479 E CA -0.687 55.780 56.400 0.111 0.000 0.754 479 E CB 0.936 30.675 29.700 0.066 0.000 1.162 479 E HN 0.803 nan 8.360 nan 0.000 0.419 480 I N 4.826 125.508 120.570 0.186 0.000 2.517 480 I HA 0.108 4.279 4.170 0.001 0.000 0.285 480 I C 0.359 176.492 176.117 0.026 0.000 1.106 480 I CA 0.418 61.757 61.300 0.065 0.000 1.402 480 I CB 0.327 38.319 38.000 -0.012 0.000 1.399 480 I HN 0.348 nan 8.210 nan 0.000 0.535 481 R N 6.813 127.284 120.500 -0.048 0.000 2.435 481 R HA 0.485 4.825 4.340 0.001 0.000 0.308 481 R C -0.940 175.299 176.300 -0.100 0.000 0.975 481 R CA -0.900 55.186 56.100 -0.022 0.000 0.867 481 R CB 1.622 31.924 30.300 0.003 0.000 1.171 481 R HN 0.540 nan 8.270 nan 0.000 0.470 482 L N 2.615 123.782 121.223 -0.093 0.000 2.525 482 L HA 0.038 4.378 4.340 0.001 0.000 0.278 482 L C 0.805 177.630 176.870 -0.075 0.000 1.218 482 L CA -0.014 54.752 54.840 -0.123 0.000 0.878 482 L CB 0.493 42.529 42.059 -0.039 0.000 1.127 482 L HN 0.334 nan 8.230 nan 0.000 0.492 483 V N 3.828 123.677 119.914 -0.108 0.000 2.599 483 V HA -0.069 4.051 4.120 0.001 0.000 0.300 483 V C 1.152 177.220 176.094 -0.043 0.000 1.034 483 V CA 0.067 62.319 62.300 -0.080 0.000 1.115 483 V CB 1.007 32.764 31.823 -0.110 0.000 0.934 483 V HN 0.862 nan 8.190 nan 0.000 0.485 484 E N 3.697 123.886 120.200 -0.019 0.000 2.051 484 E HA -0.182 4.169 4.350 0.001 0.000 0.192 484 E C 1.532 178.134 176.600 0.004 0.000 0.991 484 E CA 1.900 58.301 56.400 0.002 0.000 0.799 484 E CB -0.214 29.492 29.700 0.010 0.000 0.748 484 E HN 1.034 nan 8.360 nan 0.000 0.449 485 D N -0.907 119.492 120.400 -0.000 0.000 2.349 485 D HA 0.055 4.696 4.640 0.001 0.000 0.224 485 D C 1.068 177.367 176.300 -0.003 0.000 1.029 485 D CA 0.708 54.712 54.000 0.007 0.000 0.879 485 D CB -0.236 40.574 40.800 0.016 0.000 0.906 485 D HN 0.212 nan 8.370 nan 0.000 0.528 486 G N 0.129 108.912 108.800 -0.028 0.000 2.221 486 G HA2 -0.327 3.634 3.960 0.001 0.000 0.265 486 G HA3 -0.327 3.634 3.960 0.001 0.000 0.265 486 G C -0.068 174.785 174.900 -0.077 0.000 1.041 486 G CA 0.435 45.501 45.100 -0.056 0.000 0.807 486 G HN 0.508 nan 8.290 nan 0.000 0.502 487 K N -1.725 118.634 120.400 -0.069 0.000 2.328 487 K HA 0.600 4.921 4.320 0.001 0.000 0.246 487 K C 0.670 177.229 176.600 -0.068 0.000 0.955 487 K CA -1.134 55.138 56.287 -0.026 0.000 0.817 487 K CB 1.251 33.784 32.500 0.056 0.000 1.208 487 K HN -0.009 nan 8.250 nan 0.000 0.432 488 Y N 0.738 121.063 120.300 0.041 0.000 2.109 488 Y HA 0.011 4.561 4.550 0.001 0.000 0.285 488 Y C 1.178 177.131 175.900 0.088 0.000 1.131 488 Y CA 1.388 59.514 58.100 0.043 0.000 1.121 488 Y CB 0.350 38.836 38.460 0.043 0.000 0.987 488 Y HN 0.778 nan 8.280 nan 0.000 0.495 489 G N -0.874 108.103 108.800 0.296 0.000 2.404 489 G HA2 0.481 4.442 3.960 0.001 0.000 0.230 489 G HA3 0.481 4.442 3.960 0.001 0.000 0.230 489 G C -1.562 173.562 174.900 0.373 0.000 1.516 489 G CA -0.532 44.765 45.100 0.328 0.000 1.026 489 G HN 0.478 nan 8.290 nan 0.000 0.660 490 A N 1.856 124.785 122.820 0.181 0.000 2.583 490 A HA 0.926 5.247 4.320 0.001 0.000 0.289 490 A C -0.434 176.744 177.584 -0.675 0.000 1.151 490 A CA -0.642 51.280 52.037 -0.191 0.000 0.695 490 A CB 1.784 20.722 19.000 -0.102 0.000 1.290 490 A HN 1.010 nan 8.150 nan 0.000 0.419 491 Q N 0.613 119.824 119.800 -0.983 0.000 2.331 491 Q HA 0.365 4.705 4.340 0.001 0.000 0.257 491 Q C -0.887 174.851 176.000 -0.437 0.000 0.957 491 Q CA -0.356 54.860 55.803 -0.979 0.000 0.923 491 Q CB 0.790 28.895 28.738 -1.054 0.000 1.212 491 Q HN 0.725 nan 8.270 nan 0.000 0.443 492 D N 2.433 122.655 120.400 -0.297 0.000 2.493 492 D HA -0.118 4.522 4.640 0.001 0.000 0.240 492 D C 0.471 176.694 176.300 -0.128 0.000 1.142 492 D CA 0.405 54.314 54.000 -0.152 0.000 0.872 492 D CB 0.826 41.571 40.800 -0.093 0.000 1.173 492 D HN 0.522 nan 8.370 nan 0.000 0.467 493 D N 2.487 122.839 120.400 -0.079 0.000 2.219 493 D HA -0.111 4.529 4.640 0.001 0.000 0.205 493 D C 1.683 177.962 176.300 -0.036 0.000 0.970 493 D CA 0.610 54.579 54.000 -0.052 0.000 0.851 493 D CB 0.369 41.163 40.800 -0.010 0.000 0.943 493 D HN 0.281 nan 8.370 nan 0.000 0.488 494 V N 1.182 121.078 119.914 -0.030 0.000 2.300 494 V HA -0.150 3.971 4.120 0.001 0.000 0.241 494 V C 1.761 177.842 176.094 -0.021 0.000 1.034 494 V CA 1.872 64.161 62.300 -0.018 0.000 1.021 494 V CB -0.473 31.344 31.823 -0.011 0.000 0.662 494 V HN 0.250 nan 8.190 nan 0.000 0.458 495 N N 0.122 118.805 118.700 -0.027 0.000 2.282 495 N HA 0.240 4.980 4.740 0.001 0.000 0.185 495 N C 1.288 176.779 175.510 -0.031 0.000 1.099 495 N CA 0.888 53.926 53.050 -0.020 0.000 0.878 495 N CB 0.548 39.029 38.487 -0.010 0.000 0.993 495 N HN 0.471 nan 8.380 nan 0.000 0.481 496 G N -0.542 108.217 108.800 -0.068 0.000 2.147 496 G HA2 -0.272 3.688 3.960 0.001 0.000 0.244 496 G HA3 -0.272 3.688 3.960 0.001 0.000 0.244 496 G C -0.566 174.264 174.900 -0.117 0.000 1.005 496 G CA -0.066 44.970 45.100 -0.107 0.000 0.713 496 G HN 0.334 nan 8.290 nan 0.000 0.515 497 Q N -1.079 118.670 119.800 -0.087 0.000 2.259 497 Q HA 0.470 4.810 4.340 0.001 0.000 0.246 497 Q C 0.140 176.091 176.000 -0.080 0.000 0.920 497 Q CA -0.385 55.407 55.803 -0.018 0.000 0.895 497 Q CB 0.918 29.670 28.738 0.024 0.000 1.220 497 Q HN 0.416 nan 8.270 nan 0.000 0.439 498 W N 2.412 123.711 121.300 -0.002 0.000 2.251 498 W HA 0.149 4.810 4.660 0.001 0.000 0.329 498 W C 0.744 177.262 176.519 -0.003 0.000 1.234 498 W CA 0.058 57.401 57.345 -0.004 0.000 1.228 498 W CB 0.621 30.073 29.460 -0.014 0.000 1.135 498 W HN 0.654 nan 8.180 nan 0.000 0.576 499 N N 0.806 119.661 118.700 0.258 0.000 3.167 499 N HA 0.781 5.521 4.740 0.001 0.000 0.323 499 N C 0.321 175.931 175.510 0.165 0.000 1.478 499 N CA -0.090 53.054 53.050 0.156 0.000 0.753 499 N CB 0.368 38.905 38.487 0.082 0.000 1.721 499 N HN 0.736 nan 8.380 nan 0.000 0.618 500 G N -0.487 108.367 108.800 0.091 0.000 2.601 500 G HA2 -0.304 3.656 3.960 0.001 0.000 0.252 500 G HA3 -0.304 3.656 3.960 0.001 0.000 0.252 500 G C 0.661 175.577 174.900 0.027 0.000 1.294 500 G CA 0.490 45.624 45.100 0.057 0.000 0.912 500 G HN 0.678 nan 8.290 nan 0.000 0.574 501 M N -0.498 119.101 119.600 -0.001 0.000 2.159 501 M HA -0.107 4.373 4.480 0.001 0.000 0.263 501 M C 2.801 179.067 176.300 -0.056 0.000 1.063 501 M CA 2.072 57.346 55.300 -0.044 0.000 1.110 501 M CB -0.613 31.951 32.600 -0.060 0.000 1.374 501 M HN 0.393 nan 8.290 nan 0.000 0.411 502 V N 0.301 120.207 119.914 -0.013 0.000 2.255 502 V HA -0.302 3.818 4.120 0.001 0.000 0.247 502 V C 2.442 178.455 176.094 -0.136 0.000 1.051 502 V CA 2.221 64.451 62.300 -0.117 0.000 1.018 502 V CB -0.770 30.995 31.823 -0.097 0.000 0.641 502 V HN 0.425 nan 8.190 nan 0.000 0.445 503 R N 0.482 120.988 120.500 0.009 0.000 2.081 503 R HA -0.151 4.189 4.340 0.001 0.000 0.235 503 R C 2.156 178.429 176.300 -0.045 0.000 1.131 503 R CA 1.725 57.836 56.100 0.019 0.000 0.960 503 R CB -0.577 29.791 30.300 0.113 0.000 0.856 503 R HN 0.613 nan 8.270 nan 0.000 0.436 504 E N -0.084 120.087 120.200 -0.048 0.000 2.160 504 E HA -0.195 4.156 4.350 0.001 0.000 0.195 504 E C 1.881 178.410 176.600 -0.118 0.000 0.991 504 E CA 1.421 57.782 56.400 -0.065 0.000 0.810 504 E CB -0.098 29.565 29.700 -0.061 0.000 0.742 504 E HN 0.385 nan 8.360 nan 0.000 0.466 505 L N 0.365 121.485 121.223 -0.172 0.000 2.095 505 L HA -0.098 4.242 4.340 0.001 0.000 0.204 505 L C 2.424 179.084 176.870 -0.351 0.000 1.080 505 L CA 0.566 55.254 54.840 -0.254 0.000 0.759 505 L CB -0.232 41.657 42.059 -0.284 0.000 0.914 505 L HN 0.118 nan 8.230 nan 0.000 0.439 506 I N 0.123 120.517 120.570 -0.294 0.000 2.179 506 I HA -0.284 3.887 4.170 0.001 0.000 0.242 506 I C 1.393 177.363 176.117 -0.244 0.000 1.088 506 I CA 1.313 62.439 61.300 -0.290 0.000 1.357 506 I CB -0.344 37.531 38.000 -0.208 0.000 1.051 506 I HN 0.254 nan 8.210 nan 0.000 0.409 507 D N -0.404 119.920 120.400 -0.127 0.000 2.336 507 D HA -0.043 4.597 4.640 0.001 0.000 0.229 507 D C 0.475 176.816 176.300 0.068 0.000 1.061 507 D CA 0.404 54.399 54.000 -0.008 0.000 0.875 507 D CB -0.221 40.587 40.800 0.013 0.000 0.904 507 D HN 0.307 nan 8.370 nan 0.000 0.525 508 H N -0.577 118.464 119.070 -0.048 0.000 2.861 508 H HA -0.142 4.414 4.556 0.001 0.000 0.289 508 H C 0.945 176.249 175.328 -0.041 0.000 1.176 508 H CA 0.678 56.698 56.048 -0.048 0.000 1.146 508 H CB -0.704 29.037 29.762 -0.036 0.000 1.330 508 H HN 0.250 nan 8.280 nan 0.000 0.379 509 K N -0.231 120.184 120.400 0.025 0.000 2.432 509 K HA 0.346 4.667 4.320 0.001 0.000 0.196 509 K C 1.145 177.738 176.600 -0.012 0.000 1.038 509 K CA 0.927 57.221 56.287 0.011 0.000 0.986 509 K CB 0.740 33.239 32.500 -0.001 0.000 0.782 509 K HN 0.406 nan 8.250 nan 0.000 0.485 510 A N 0.550 123.346 122.820 -0.039 0.000 2.539 510 A HA 0.426 4.747 4.320 0.001 0.000 0.296 510 A C -0.380 177.152 177.584 -0.086 0.000 1.073 510 A CA -0.687 51.312 52.037 -0.064 0.000 0.700 510 A CB 1.281 20.228 19.000 -0.088 0.000 1.296 510 A HN -0.126 nan 8.150 nan 0.000 0.405 511 D N -0.023 120.308 120.400 -0.115 0.000 2.201 511 D HA 0.190 4.831 4.640 0.001 0.000 0.209 511 D C 0.222 176.388 176.300 -0.224 0.000 0.961 511 D CA 1.407 55.304 54.000 -0.172 0.000 0.861 511 D CB 0.182 40.822 40.800 -0.266 0.000 0.997 511 D HN 0.448 nan 8.370 nan 0.000 0.486 512 L N -0.172 120.920 121.223 -0.218 0.000 2.393 512 L HA 0.640 4.980 4.340 0.001 0.000 0.260 512 L C -0.900 175.869 176.870 -0.169 0.000 1.002 512 L CA -1.167 53.545 54.840 -0.214 0.000 0.818 512 L CB 2.452 44.358 42.059 -0.255 0.000 1.369 512 L HN -0.246 nan 8.230 nan 0.000 0.412 513 A N 2.022 124.749 122.820 -0.155 0.000 2.273 513 A HA 0.719 5.039 4.320 0.001 0.000 0.315 513 A C -0.790 176.746 177.584 -0.080 0.000 1.256 513 A CA -0.435 51.529 52.037 -0.122 0.000 0.851 513 A CB 1.080 20.009 19.000 -0.117 0.000 1.172 513 A HN 0.367 nan 8.150 nan 0.000 0.508 514 V N 2.378 122.231 119.914 -0.102 0.000 2.284 514 V HA 0.722 4.842 4.120 0.001 0.000 0.274 514 V C 0.300 176.344 176.094 -0.084 0.000 1.023 514 V CA 0.467 62.713 62.300 -0.091 0.000 0.808 514 V CB 0.192 31.914 31.823 -0.169 0.000 1.035 514 V HN 1.357 nan 8.190 nan 0.000 0.445 515 A N 6.272 129.097 122.820 0.009 0.000 2.586 515 A HA 0.848 5.169 4.320 0.001 0.000 0.290 515 A C -2.998 174.563 177.584 -0.039 0.000 1.086 515 A CA -1.119 50.896 52.037 -0.037 0.000 0.665 515 A CB 1.654 20.602 19.000 -0.086 0.000 1.279 515 A HN 0.386 nan 8.150 nan 0.000 0.423 516 P HA 0.218 nan 4.420 nan 0.000 0.235 516 P C -0.704 176.137 177.300 -0.765 0.000 1.720 516 P CA 0.272 62.663 63.100 -1.182 0.000 1.003 516 P CB -0.503 30.181 31.700 -1.694 0.000 1.968 517 L N 1.486 122.582 121.223 -0.212 0.000 2.259 517 L HA 0.525 4.865 4.340 0.001 0.000 0.288 517 L C 0.199 177.185 176.870 0.193 0.000 1.051 517 L CA -0.852 54.052 54.840 0.107 0.000 0.824 517 L CB 0.555 42.768 42.059 0.258 0.000 1.206 517 L HN 0.114 nan 8.230 nan 0.000 0.429 518 A N 6.065 128.966 122.820 0.135 0.000 2.520 518 A HA 0.265 4.586 4.320 0.001 0.000 0.245 518 A C 0.249 177.683 177.584 -0.250 0.000 1.072 518 A CA -0.092 51.957 52.037 0.021 0.000 0.761 518 A CB -0.402 18.571 19.000 -0.045 0.000 1.004 518 A HN 0.736 nan 8.150 nan 0.000 0.499 519 I N 3.235 123.485 120.570 -0.533 0.000 2.421 519 I HA 0.202 4.372 4.170 0.001 0.000 0.291 519 I C 0.916 176.732 176.117 -0.501 0.000 1.089 519 I CA 0.452 61.141 61.300 -1.017 0.000 1.354 519 I CB 0.227 37.747 38.000 -0.799 0.000 1.413 519 I HN 0.795 nan 8.210 nan 0.000 0.513 520 T N 2.146 116.473 114.554 -0.378 0.000 2.906 520 T HA 0.277 4.628 4.350 0.001 0.000 0.295 520 T C 0.703 175.379 174.700 -0.041 0.000 1.075 520 T CA -0.742 61.276 62.100 -0.137 0.000 1.005 520 T CB 1.353 70.170 68.868 -0.085 0.000 1.136 520 T HN 0.533 nan 8.240 nan 0.000 0.498 521 Y N 2.487 122.773 120.300 -0.022 0.000 2.224 521 Y HA -0.025 4.525 4.550 0.001 0.000 0.289 521 Y C 2.064 178.005 175.900 0.069 0.000 1.146 521 Y CA 1.673 59.780 58.100 0.012 0.000 1.182 521 Y CB -1.316 37.144 38.460 0.000 0.000 0.983 521 Y HN 0.441 nan 8.280 nan 0.000 0.524 522 V N -0.283 119.253 119.914 -0.630 0.000 2.515 522 V HA -0.125 3.996 4.120 0.001 0.000 0.250 522 V C 2.267 178.415 176.094 0.089 0.000 1.058 522 V CA 1.764 63.884 62.300 -0.300 0.000 1.064 522 V CB -0.820 30.835 31.823 -0.280 0.000 0.675 522 V HN 0.364 nan 8.190 nan 0.000 0.461 523 R N 0.019 120.574 120.500 0.091 0.000 2.090 523 R HA 0.013 4.354 4.340 0.001 0.000 0.228 523 R C 2.394 178.736 176.300 0.070 0.000 1.110 523 R CA 1.250 57.370 56.100 0.033 0.000 0.973 523 R CB -0.307 30.144 30.300 0.252 0.000 0.869 523 R HN 0.514 nan 8.270 nan 0.000 0.440 524 E N 0.926 121.230 120.200 0.173 0.000 2.333 524 E HA -0.154 4.196 4.350 0.001 0.000 0.198 524 E C 1.313 177.959 176.600 0.077 0.000 1.007 524 E CA 0.947 57.455 56.400 0.181 0.000 0.845 524 E CB 0.134 29.932 29.700 0.164 0.000 0.766 524 E HN 0.322 nan 8.360 nan 0.000 0.507 525 K N 0.266 120.699 120.400 0.054 0.000 2.366 525 K HA -0.036 4.285 4.320 0.001 0.000 0.198 525 K C 1.930 178.507 176.600 -0.038 0.000 1.044 525 K CA 0.818 57.132 56.287 0.044 0.000 0.973 525 K CB 0.464 33.026 32.500 0.103 0.000 0.767 525 K HN 0.060 nan 8.250 nan 0.000 0.475 526 V N -2.165 117.654 119.914 -0.158 0.000 3.539 526 V HA 0.287 4.408 4.120 0.001 0.000 0.262 526 V C 0.535 176.446 176.094 -0.304 0.000 1.381 526 V CA -0.463 61.670 62.300 -0.278 0.000 1.060 526 V CB -0.268 31.218 31.823 -0.561 0.000 0.842 526 V HN 0.135 nan 8.190 nan 0.000 0.445 527 I N -2.733 117.663 120.570 -0.290 0.000 3.264 527 I HA 0.779 4.949 4.170 0.001 0.000 0.315 527 I C -1.426 174.551 176.117 -0.233 0.000 1.154 527 I CA -0.825 60.286 61.300 -0.315 0.000 0.962 527 I CB 2.056 39.773 38.000 -0.472 0.000 1.265 527 I HN -0.198 nan 8.210 nan 0.000 0.463 528 D N 1.105 121.347 120.400 -0.264 0.000 2.268 528 D HA 0.605 5.245 4.640 0.001 0.000 0.249 528 D C -1.342 174.776 176.300 -0.303 0.000 1.008 528 D CA 0.231 54.142 54.000 -0.148 0.000 0.939 528 D CB 1.865 42.616 40.800 -0.082 0.000 1.170 528 D HN 0.338 nan 8.370 nan 0.000 0.468 529 F N -0.016 119.922 119.950 -0.020 0.000 2.576 529 F HA 0.246 4.774 4.527 0.001 0.000 0.313 529 F C 0.844 176.657 175.800 0.022 0.000 1.078 529 F CA -0.891 57.110 58.000 0.002 0.000 0.921 529 F CB 1.631 40.630 39.000 -0.002 0.000 1.232 529 F HN 0.146 nan 8.300 nan 0.000 0.459 530 S N 2.064 117.910 115.700 0.244 0.000 2.600 530 S HA 0.335 4.805 4.470 0.001 0.000 0.265 530 S C -0.063 174.642 174.600 0.175 0.000 1.325 530 S CA -0.993 57.317 58.200 0.184 0.000 1.002 530 S CB 0.575 63.889 63.200 0.190 0.000 0.921 530 S HN 0.411 nan 8.310 nan 0.000 0.554 531 K N 1.525 121.999 120.400 0.123 0.000 2.440 531 K HA 0.204 4.524 4.320 0.001 0.000 0.270 531 K C -2.494 174.163 176.600 0.095 0.000 0.980 531 K CA -1.487 54.851 56.287 0.084 0.000 0.953 531 K CB -0.654 31.887 32.500 0.068 0.000 0.925 531 K HN 0.492 nan 8.250 nan 0.000 0.497 532 P HA -0.018 nan 4.420 nan 0.000 0.268 532 P C 0.230 177.552 177.300 0.038 0.000 1.204 532 P CA 0.088 63.151 63.100 -0.061 0.000 0.768 532 P CB 0.069 31.689 31.700 -0.134 0.000 0.842 533 F N 1.109 121.137 119.950 0.129 0.000 2.746 533 F HA 0.478 5.006 4.527 0.001 0.000 0.297 533 F C 0.478 176.378 175.800 0.166 0.000 1.113 533 F CA -0.083 58.016 58.000 0.165 0.000 1.367 533 F CB 0.071 39.204 39.000 0.222 0.000 1.111 533 F HN 0.106 nan 8.300 nan 0.000 0.590 534 M N 1.287 120.765 119.600 -0.204 0.000 2.413 534 M HA 0.414 4.894 4.480 0.001 0.000 0.287 534 M C -1.455 174.649 176.300 -0.326 0.000 1.186 534 M CA -0.496 54.708 55.300 -0.160 0.000 0.927 534 M CB 2.357 34.915 32.600 -0.071 0.000 1.715 534 M HN 0.127 nan 8.290 nan 0.000 0.478 535 T N 2.618 117.016 114.554 -0.259 0.000 2.856 535 T HA 0.873 5.223 4.350 0.001 0.000 0.283 535 T C -0.533 173.983 174.700 -0.305 0.000 1.008 535 T CA -0.720 61.208 62.100 -0.287 0.000 0.997 535 T CB 1.512 70.268 68.868 -0.187 0.000 0.992 535 T HN 0.741 nan 8.240 nan 0.000 0.454 536 L N -0.900 120.116 121.223 -0.344 0.000 2.786 536 L HA 1.045 5.386 4.340 0.001 0.000 0.259 536 L C -0.393 176.309 176.870 -0.279 0.000 1.099 536 L CA -1.213 53.440 54.840 -0.311 0.000 0.995 536 L CB 1.005 42.818 42.059 -0.411 0.000 1.580 536 L HN 1.055 nan 8.230 nan 0.000 0.373 537 G N -0.331 108.320 108.800 -0.249 0.000 2.673 537 G HA2 0.595 4.555 3.960 0.001 0.000 0.292 537 G HA3 0.595 4.555 3.960 0.001 0.000 0.292 537 G C -1.478 173.274 174.900 -0.247 0.000 1.450 537 G CA -0.902 44.041 45.100 -0.261 0.000 0.837 537 G HN 0.679 nan 8.290 nan 0.000 0.505 538 I N 1.304 121.677 120.570 -0.327 0.000 2.648 538 I HA 0.362 4.532 4.170 0.001 0.000 0.284 538 I C 0.842 176.830 176.117 -0.215 0.000 1.153 538 I CA 0.607 61.730 61.300 -0.296 0.000 1.426 538 I CB 1.275 38.994 38.000 -0.468 0.000 1.381 538 I HN 0.437 nan 8.210 nan 0.000 0.571 539 S N 5.819 121.440 115.700 -0.131 0.000 2.880 539 S HA 0.675 5.146 4.470 0.001 0.000 0.308 539 S C -0.929 173.639 174.600 -0.053 0.000 1.195 539 S CA -0.679 57.474 58.200 -0.078 0.000 0.866 539 S CB 1.245 64.415 63.200 -0.050 0.000 1.254 539 S HN 0.395 nan 8.310 nan 0.000 0.571 540 I N 2.384 122.941 120.570 -0.021 0.000 2.406 540 I HA 0.458 4.628 4.170 0.001 0.000 0.290 540 I C -1.087 175.068 176.117 0.064 0.000 0.999 540 I CA -0.671 60.623 61.300 -0.010 0.000 1.124 540 I CB 1.704 39.681 38.000 -0.038 0.000 1.289 540 I HN 0.379 nan 8.210 nan 0.000 0.441 541 L N 8.319 129.613 121.223 0.117 0.000 2.264 541 L HA 0.538 4.879 4.340 0.001 0.000 0.289 541 L C -1.281 175.774 176.870 0.308 0.000 1.044 541 L CA 0.149 55.117 54.840 0.214 0.000 0.807 541 L CB 0.582 42.815 42.059 0.289 0.000 1.192 541 L HN 0.483 nan 8.230 nan 0.000 0.425 542 Y N 3.854 124.207 120.300 0.089 0.000 2.744 542 Y HA 0.559 5.110 4.550 0.001 0.000 0.330 542 Y C -0.562 175.378 175.900 0.067 0.000 1.263 542 Y CA -1.421 56.723 58.100 0.074 0.000 1.065 542 Y CB 1.382 39.862 38.460 0.034 0.000 1.306 542 Y HN 0.589 nan 8.280 nan 0.000 0.459 543 R N 2.045 122.169 120.500 -0.627 0.000 2.560 543 R HA 0.374 4.714 4.340 0.001 0.000 0.270 543 R C -0.402 175.724 176.300 -0.291 0.000 1.074 543 R CA -0.742 55.102 56.100 -0.426 0.000 1.140 543 R CB 0.737 30.744 30.300 -0.489 0.000 1.073 543 R HN 0.532 nan 8.270 nan 0.000 0.527 668 I N 1.827 122.446 120.570 0.081 0.000 2.587 668 I HA 0.095 4.266 4.170 0.001 0.000 0.284 668 I C 0.682 176.824 176.117 0.041 0.000 1.134 668 I CA 0.785 62.107 61.300 0.036 0.000 1.410 668 I CB 0.627 38.629 38.000 0.002 0.000 1.392 668 I HN 0.091 nan 8.210 nan 0.000 0.545 669 D N 3.026 123.428 120.400 0.005 0.000 2.525 669 D HA 0.090 4.731 4.640 0.001 0.000 0.231 669 D C 0.114 176.412 176.300 -0.004 0.000 1.216 669 D CA 0.377 54.384 54.000 0.011 0.000 0.813 669 D CB 0.905 41.711 40.800 0.011 0.000 1.108 669 D HN 0.653 nan 8.370 nan 0.000 0.524 670 S N -1.774 113.910 115.700 -0.027 0.000 2.636 670 S HA 0.610 5.080 4.470 0.001 0.000 0.268 670 S C 0.933 175.501 174.600 -0.054 0.000 1.159 670 S CA -0.128 58.059 58.200 -0.022 0.000 0.815 670 S CB 1.013 64.208 63.200 -0.010 0.000 1.130 670 S HN -0.119 nan 8.310 nan 0.000 0.471 671 A N 0.663 123.480 122.820 -0.004 0.000 1.933 671 A HA -0.045 4.275 4.320 0.001 0.000 0.218 671 A C 1.681 179.225 177.584 -0.066 0.000 1.175 671 A CA 2.342 54.377 52.037 -0.004 0.000 0.628 671 A CB -1.437 17.714 19.000 0.251 0.000 0.814 671 A HN 0.943 nan 8.150 nan 0.000 0.444 672 D N -0.036 120.340 120.400 -0.040 0.000 2.117 672 D HA -0.158 4.483 4.640 0.001 0.000 0.197 672 D C 1.234 177.477 176.300 -0.095 0.000 0.987 672 D CA 1.533 55.492 54.000 -0.068 0.000 0.829 672 D CB -0.179 40.588 40.800 -0.056 0.000 0.961 672 D HN 0.366 nan 8.370 nan 0.000 0.460 673 D N -0.293 120.049 120.400 -0.097 0.000 2.123 673 D HA -0.131 4.510 4.640 0.001 0.000 0.196 673 D C 2.225 178.423 176.300 -0.169 0.000 0.992 673 D CA 0.557 54.494 54.000 -0.105 0.000 0.833 673 D CB -0.258 40.492 40.800 -0.084 0.000 0.954 673 D HN 0.326 nan 8.370 nan 0.000 0.455 674 L N 0.454 121.514 121.223 -0.272 0.000 2.056 674 L HA -0.099 4.241 4.340 0.001 0.000 0.207 674 L C 2.499 179.115 176.870 -0.424 0.000 1.078 674 L CA 1.003 55.569 54.840 -0.457 0.000 0.749 674 L CB -0.407 41.177 42.059 -0.793 0.000 0.901 674 L HN -0.016 nan 8.230 nan 0.000 0.433 675 A N 1.052 123.680 122.820 -0.321 0.000 1.972 675 A HA -0.211 4.109 4.320 0.001 0.000 0.219 675 A C 2.053 179.593 177.584 -0.073 0.000 1.169 675 A CA 1.809 53.749 52.037 -0.162 0.000 0.635 675 A CB -0.427 18.530 19.000 -0.072 0.000 0.810 675 A HN 0.550 nan 8.150 nan 0.000 0.446 676 K N -0.389 119.964 120.400 -0.079 0.000 2.437 676 K HA 0.134 4.454 4.320 0.001 0.000 0.198 676 K C 0.043 176.625 176.600 -0.030 0.000 1.024 676 K CA 0.163 56.427 56.287 -0.038 0.000 1.148 676 K CB -0.092 32.387 32.500 -0.035 0.000 0.860 676 K HN 0.643 nan 8.250 nan 0.000 0.515 677 Q N -0.720 119.051 119.800 -0.048 0.000 2.615 677 Q HA 0.323 4.663 4.340 0.001 0.000 0.298 677 Q C 0.135 176.120 176.000 -0.025 0.000 1.023 677 Q CA -0.785 55.003 55.803 -0.026 0.000 0.768 677 Q CB 1.476 30.192 28.738 -0.035 0.000 1.500 677 Q HN 0.043 nan 8.270 nan 0.000 0.441 678 T N -4.186 110.386 114.554 0.029 0.000 3.041 678 T HA 0.195 4.545 4.350 0.001 0.000 0.276 678 T C 1.107 175.882 174.700 0.126 0.000 0.948 678 T CA 0.228 62.392 62.100 0.107 0.000 0.885 678 T CB 0.014 69.010 68.868 0.212 0.000 1.175 678 T HN 0.631 nan 8.240 nan 0.000 0.529 679 K N 1.614 122.060 120.400 0.076 0.000 2.026 679 K HA 0.097 4.418 4.320 0.001 0.000 0.208 679 K C 0.408 177.068 176.600 0.100 0.000 1.048 679 K CA 0.853 57.191 56.287 0.084 0.000 0.929 679 K CB -0.320 32.218 32.500 0.063 0.000 0.713 679 K HN 0.463 nan 8.250 nan 0.000 0.439 680 I N 3.103 123.713 120.570 0.066 0.000 2.363 680 I HA 0.035 4.206 4.170 0.001 0.000 0.292 680 I C -0.070 176.098 176.117 0.086 0.000 1.075 680 I CA -0.188 61.151 61.300 0.067 0.000 1.333 680 I CB 0.977 38.948 38.000 -0.048 0.000 1.415 680 I HN 0.214 nan 8.210 nan 0.000 0.502 681 E N 6.317 126.623 120.200 0.178 0.000 2.373 681 E HA 0.309 4.660 4.350 0.001 0.000 0.263 681 E C -1.299 175.340 176.600 0.065 0.000 1.073 681 E CA -0.176 56.368 56.400 0.240 0.000 0.894 681 E CB 1.120 31.048 29.700 0.380 0.000 1.008 681 E HN 0.497 nan 8.360 nan 0.000 0.420 682 Y N -1.504 118.781 120.300 -0.025 0.000 2.571 682 Y HA 0.752 5.302 4.550 0.000 0.000 0.341 682 Y C -0.173 175.727 175.900 -0.000 0.000 1.076 682 Y CA -0.914 56.969 58.100 -0.362 0.000 1.029 682 Y CB 1.458 39.680 38.460 -0.396 0.000 1.308 682 Y HN 0.582 nan 8.280 nan 0.000 0.461 683 G N 0.024 108.895 108.800 0.119 0.000 2.570 683 G HA2 0.832 4.792 3.960 0.001 0.000 0.310 683 G HA3 0.832 4.792 3.960 0.001 0.000 0.310 683 G C -1.917 173.214 174.900 0.385 0.000 1.266 683 G CA -0.400 44.890 45.100 0.318 0.000 0.825 683 G HN 1.471 nan 8.290 nan 0.000 0.483 684 A N -1.643 121.440 122.820 0.437 0.000 2.568 684 A HA 0.763 5.084 4.320 0.001 0.000 0.291 684 A C -0.972 176.894 177.584 0.471 0.000 1.159 684 A CA -0.383 51.867 52.037 0.355 0.000 0.679 684 A CB 0.866 19.978 19.000 0.188 0.000 1.285 684 A HN 1.561 nan 8.150 nan 0.000 0.428 685 V N 1.694 121.832 119.914 0.374 0.000 2.585 685 V HA 0.127 4.247 4.120 0.001 0.000 0.296 685 V C 0.835 177.074 176.094 0.241 0.000 1.035 685 V CA 0.140 62.637 62.300 0.327 0.000 1.084 685 V CB 0.745 32.731 31.823 0.272 0.000 0.953 685 V HN 0.861 nan 8.190 nan 0.000 0.483 686 E N 4.189 124.519 120.200 0.218 0.000 2.417 686 E HA -0.017 4.334 4.350 0.001 0.000 0.261 686 E C 0.147 176.841 176.600 0.158 0.000 1.000 686 E CA 0.005 56.516 56.400 0.184 0.000 0.919 686 E CB 0.151 29.939 29.700 0.147 0.000 0.955 686 E HN 0.777 nan 8.360 nan 0.000 0.455 687 D N 1.831 122.316 120.400 0.141 0.000 3.076 687 D HA -0.154 4.486 4.640 0.001 0.000 0.218 687 D C 0.091 176.447 176.300 0.093 0.000 1.156 687 D CA 1.254 55.309 54.000 0.092 0.000 0.921 687 D CB -1.440 39.405 40.800 0.075 0.000 1.113 687 D HN 0.550 nan 8.370 nan 0.000 0.418 688 G N -0.854 108.004 108.800 0.098 0.000 2.537 688 G HA2 0.552 4.513 3.960 0.001 0.000 0.297 688 G HA3 0.552 4.513 3.960 0.001 0.000 0.297 688 G C 1.261 176.170 174.900 0.016 0.000 1.310 688 G CA 0.127 45.255 45.100 0.046 0.000 1.027 688 G HN 0.183 nan 8.290 nan 0.000 0.505 689 A N -1.034 121.765 122.820 -0.035 0.000 1.972 689 A HA -0.008 4.312 4.320 0.001 0.000 0.219 689 A C 2.404 179.984 177.584 -0.006 0.000 1.169 689 A CA 2.476 54.495 52.037 -0.030 0.000 0.635 689 A CB -0.824 18.135 19.000 -0.068 0.000 0.810 689 A HN 0.557 nan 8.150 nan 0.000 0.446 690 T N -0.520 114.035 114.554 0.001 0.000 2.732 690 T HA -0.120 4.231 4.350 0.001 0.000 0.261 690 T C 1.968 176.825 174.700 0.262 0.000 1.040 690 T CA 1.449 63.593 62.100 0.073 0.000 1.145 690 T CB -0.270 68.621 68.868 0.038 0.000 0.866 690 T HN 0.475 nan 8.240 nan 0.000 0.427 691 M N 1.015 120.747 119.600 0.220 0.000 2.108 691 M HA -0.160 4.320 4.480 0.001 0.000 0.261 691 M C 2.094 178.422 176.300 0.047 0.000 1.066 691 M CA 1.618 57.071 55.300 0.255 0.000 1.107 691 M CB -0.562 32.174 32.600 0.226 0.000 1.356 691 M HN 0.213 nan 8.290 nan 0.000 0.406 692 T N 0.439 114.983 114.554 -0.017 0.000 2.867 692 T HA -0.156 4.195 4.350 0.001 0.000 0.268 692 T C 1.281 175.886 174.700 -0.158 0.000 1.057 692 T CA 1.427 63.442 62.100 -0.142 0.000 1.136 692 T CB -0.528 68.281 68.868 -0.098 0.000 0.874 692 T HN 0.517 nan 8.240 nan 0.000 0.466 693 F N 1.359 121.180 119.950 -0.215 0.000 2.095 693 F HA -0.104 4.424 4.527 0.002 0.000 0.298 693 F C 1.646 177.217 175.800 -0.381 0.000 1.104 693 F CA 1.278 59.084 58.000 -0.323 0.000 1.232 693 F CB -0.519 38.203 39.000 -0.462 0.000 0.987 693 F HN 0.100 nan 8.300 nan 0.000 0.475 694 F N 0.916 120.758 119.950 -0.179 0.000 2.146 694 F HA -0.099 4.429 4.527 0.000 0.000 0.298 694 F C 2.555 178.045 175.800 -0.517 0.000 1.096 694 F CA 1.824 59.701 58.000 -0.204 0.000 1.275 694 F CB -0.987 38.125 39.000 0.186 0.000 1.008 694 F HN -0.100 nan 8.300 nan 0.000 0.480 695 K N 0.315 120.195 120.400 -0.867 0.000 2.160 695 K HA -0.193 4.128 4.320 0.001 0.000 0.206 695 K C 1.533 177.722 176.600 -0.685 0.000 1.047 695 K CA 1.350 56.721 56.287 -1.527 0.000 0.930 695 K CB 0.076 31.758 32.500 -1.363 0.000 0.720 695 K HN 0.037 nan 8.250 nan 0.000 0.450 696 K N 0.152 120.273 120.400 -0.464 0.000 2.353 696 K HA 0.092 4.413 4.320 0.001 0.000 0.195 696 K C 0.515 176.955 176.600 -0.267 0.000 1.031 696 K CA 0.026 56.144 56.287 -0.283 0.000 1.079 696 K CB 0.819 33.208 32.500 -0.185 0.000 0.857 696 K HN -0.020 nan 8.250 nan 0.000 0.535 697 S N 1.179 116.650 115.700 -0.383 0.000 2.576 697 S HA 0.124 4.594 4.470 0.001 0.000 0.276 697 S C 0.722 175.247 174.600 -0.124 0.000 1.339 697 S CA 0.001 57.994 58.200 -0.345 0.000 1.039 697 S CB 0.693 63.599 63.200 -0.490 0.000 0.902 697 S HN 0.124 nan 8.310 nan 0.000 0.516 698 K N 2.998 123.348 120.400 -0.083 0.000 2.374 698 K HA 0.311 4.632 4.320 0.001 0.000 0.202 698 K C -0.264 176.324 176.600 -0.020 0.000 1.040 698 K CA -0.061 56.207 56.287 -0.032 0.000 1.085 698 K CB 0.273 32.753 32.500 -0.034 0.000 0.873 698 K HN 0.594 nan 8.250 nan 0.000 0.539 699 I N 1.501 122.060 120.570 -0.018 0.000 2.533 699 I HA -0.099 4.071 4.170 0.001 0.000 0.284 699 I C 1.804 177.877 176.117 -0.075 0.000 1.109 699 I CA 0.057 61.326 61.300 -0.052 0.000 1.412 699 I CB 1.381 39.351 38.000 -0.051 0.000 1.396 699 I HN 0.127 nan 8.210 nan 0.000 0.543 700 S N 3.938 119.586 115.700 -0.086 0.000 2.365 700 S HA -0.216 4.255 4.470 0.001 0.000 0.225 700 S C 1.867 176.430 174.600 -0.062 0.000 1.039 700 S CA 2.556 60.724 58.200 -0.053 0.000 1.033 700 S CB -0.089 63.081 63.200 -0.051 0.000 0.887 700 S HN 0.834 nan 8.310 nan 0.000 0.447 701 T N 0.680 115.118 114.554 -0.193 0.000 2.746 701 T HA -0.077 4.273 4.350 0.001 0.000 0.267 701 T C 1.448 176.156 174.700 0.013 0.000 1.039 701 T CA 1.749 63.739 62.100 -0.184 0.000 1.142 701 T CB -0.484 68.168 68.868 -0.361 0.000 0.866 701 T HN 0.568 nan 8.240 nan 0.000 0.444 702 Y N 1.444 121.856 120.300 0.187 0.000 2.395 702 Y HA 0.059 4.609 4.550 0.001 0.000 0.293 702 Y C 2.416 178.521 175.900 0.342 0.000 1.123 702 Y CA -0.494 57.815 58.100 0.348 0.000 1.227 702 Y CB -0.743 37.846 38.460 0.215 0.000 1.012 702 Y HN 0.294 nan 8.280 nan 0.000 0.552 703 D N 0.740 121.324 120.400 0.307 0.000 2.117 703 D HA -0.198 4.443 4.640 0.001 0.000 0.198 703 D C 2.047 178.524 176.300 0.296 0.000 0.982 703 D CA 1.123 55.291 54.000 0.279 0.000 0.828 703 D CB 0.119 41.011 40.800 0.153 0.000 0.967 703 D HN 0.325 nan 8.370 nan 0.000 0.464 704 K N -0.158 120.373 120.400 0.219 0.000 2.057 704 K HA -0.127 4.194 4.320 0.001 0.000 0.207 704 K C 2.480 179.241 176.600 0.269 0.000 1.049 704 K CA 1.052 57.454 56.287 0.192 0.000 0.931 704 K CB -0.002 32.572 32.500 0.123 0.000 0.714 704 K HN 0.152 nan 8.250 nan 0.000 0.440 705 M N -0.510 119.291 119.600 0.335 0.000 2.159 705 M HA -0.204 4.276 4.480 0.001 0.000 0.263 705 M C 2.051 178.608 176.300 0.429 0.000 1.063 705 M CA 1.489 57.038 55.300 0.414 0.000 1.110 705 M CB -0.415 32.373 32.600 0.313 0.000 1.374 705 M HN 0.426 nan 8.290 nan 0.000 0.411 706 W N 1.101 122.555 121.300 0.256 0.000 2.388 706 W HA -0.170 4.490 4.660 -0.000 0.000 0.294 706 W C 2.159 178.764 176.519 0.144 0.000 1.212 706 W CA 1.464 58.928 57.345 0.198 0.000 1.271 706 W CB -0.064 29.522 29.460 0.210 0.000 1.126 706 W HN 0.221 nan 8.180 nan 0.000 0.535 707 A N 0.299 123.133 122.820 0.025 0.000 1.933 707 A HA -0.232 4.088 4.320 0.001 0.000 0.218 707 A C 1.795 179.288 177.584 -0.152 0.000 1.175 707 A CA 1.545 53.508 52.037 -0.125 0.000 0.628 707 A CB -1.453 17.564 19.000 0.030 0.000 0.814 707 A HN 0.455 nan 8.150 nan 0.000 0.444 708 F N 0.177 120.033 119.950 -0.157 0.000 2.084 708 F HA -0.147 4.380 4.527 0.000 0.000 0.296 708 F C 2.311 177.907 175.800 -0.340 0.000 1.111 708 F CA 2.124 59.997 58.000 -0.211 0.000 1.224 708 F CB -0.257 38.641 39.000 -0.170 0.000 0.991 708 F HN 0.141 nan 8.300 nan 0.000 0.471 709 M N 0.066 119.553 119.600 -0.189 0.000 2.117 709 M HA -0.184 4.297 4.480 0.001 0.000 0.262 709 M C 2.464 178.418 176.300 -0.578 0.000 1.065 709 M CA 1.959 57.063 55.300 -0.326 0.000 1.114 709 M CB -0.634 31.918 32.600 -0.080 0.000 1.361 709 M HN 0.394 nan 8.290 nan 0.000 0.408 710 S N -0.152 114.976 115.700 -0.954 0.000 2.402 710 S HA -0.098 4.373 4.470 0.001 0.000 0.229 710 S C 1.910 176.213 174.600 -0.496 0.000 1.021 710 S CA 1.304 58.947 58.200 -0.928 0.000 0.974 710 S CB -0.709 61.720 63.200 -1.285 0.000 0.800 710 S HN 0.553 nan 8.310 nan 0.000 0.484 711 S N 1.388 116.813 115.700 -0.458 0.000 2.489 711 S HA 0.145 4.616 4.470 0.001 0.000 0.228 711 S C 1.503 175.902 174.600 -0.335 0.000 0.995 711 S CA -0.047 57.953 58.200 -0.334 0.000 0.934 711 S CB -0.312 62.711 63.200 -0.294 0.000 0.771 711 S HN 0.598 nan 8.310 nan 0.000 0.522 712 R N 0.693 120.939 120.500 -0.424 0.000 2.629 712 R HA 0.307 4.647 4.340 0.001 0.000 0.386 712 R C 1.668 177.813 176.300 -0.258 0.000 1.071 712 R CA -0.184 55.691 56.100 -0.376 0.000 1.104 712 R CB 0.257 30.208 30.300 -0.581 0.000 1.370 712 R HN 0.534 nan 8.270 nan 0.000 0.574 713 R N 0.582 120.950 120.500 -0.220 0.000 2.159 713 R HA -0.146 4.194 4.340 0.001 0.000 0.237 713 R C 1.107 177.367 176.300 -0.067 0.000 1.131 713 R CA 1.121 57.145 56.100 -0.126 0.000 0.982 713 R CB -0.244 29.996 30.300 -0.100 0.000 0.868 713 R HN 0.230 nan 8.270 nan 0.000 0.453 714 Q N 1.282 121.033 119.800 -0.081 0.000 2.226 714 Q HA -0.087 4.254 4.340 0.001 0.000 0.204 714 Q C 1.792 177.761 176.000 -0.052 0.000 0.975 714 Q CA 1.938 57.708 55.803 -0.055 0.000 0.866 714 Q CB 0.026 28.727 28.738 -0.061 0.000 0.915 714 Q HN 0.630 nan 8.270 nan 0.000 0.440 715 S N -0.728 114.930 115.700 -0.070 0.000 2.520 715 S HA 0.082 4.553 4.470 0.001 0.000 0.219 715 S C 1.700 176.283 174.600 -0.029 0.000 1.028 715 S CA 0.277 58.441 58.200 -0.059 0.000 0.921 715 S CB 0.240 63.398 63.200 -0.070 0.000 0.844 715 S HN 0.237 nan 8.310 nan 0.000 0.495 716 V N -1.195 118.718 119.914 -0.000 0.000 3.635 716 V HA 0.521 4.642 4.120 0.001 0.000 0.266 716 V C 0.283 176.506 176.094 0.214 0.000 1.316 716 V CA -0.329 62.059 62.300 0.147 0.000 1.060 716 V CB -0.419 31.484 31.823 0.135 0.000 0.820 716 V HN 0.352 nan 8.190 nan 0.000 0.447 717 L N 2.664 123.962 121.223 0.124 0.000 2.350 717 L HA 0.679 5.019 4.340 0.001 0.000 0.275 717 L C -0.041 176.908 176.870 0.131 0.000 1.099 717 L CA -0.560 54.386 54.840 0.178 0.000 0.808 717 L CB 1.599 43.749 42.059 0.152 0.000 1.149 717 L HN 0.297 nan 8.230 nan 0.000 0.442 718 V N -0.360 119.660 119.914 0.176 0.000 3.113 718 V HA 0.515 4.635 4.120 0.001 0.000 0.316 718 V C 0.365 176.537 176.094 0.131 0.000 1.125 718 V CA -0.896 61.463 62.300 0.098 0.000 1.026 718 V CB 2.121 33.957 31.823 0.021 0.000 1.080 718 V HN 0.609 nan 8.190 nan 0.000 0.444 719 K N 0.949 121.403 120.400 0.091 0.000 2.361 719 K HA 0.276 4.597 4.320 0.001 0.000 0.196 719 K C 0.679 177.365 176.600 0.143 0.000 1.039 719 K CA 1.116 57.467 56.287 0.107 0.000 1.001 719 K CB 0.153 32.694 32.500 0.069 0.000 0.795 719 K HN 1.041 nan 8.250 nan 0.000 0.495 720 S N -1.604 114.184 115.700 0.147 0.000 2.588 720 S HA 0.307 4.778 4.470 0.001 0.000 0.269 720 S C 0.289 175.020 174.600 0.218 0.000 1.157 720 S CA -0.829 57.483 58.200 0.187 0.000 0.824 720 S CB 1.053 64.330 63.200 0.128 0.000 1.126 720 S HN -0.005 nan 8.310 nan 0.000 0.464 721 N N 0.691 119.566 118.700 0.292 0.000 2.104 721 N HA -0.153 4.587 4.740 0.001 0.000 0.190 721 N C 1.553 177.168 175.510 0.176 0.000 1.024 721 N CA 1.557 54.829 53.050 0.370 0.000 0.853 721 N CB -0.195 38.509 38.487 0.361 0.000 1.008 721 N HN 0.745 nan 8.380 nan 0.000 0.424 722 E N 1.408 121.683 120.200 0.126 0.000 2.077 722 E HA -0.210 4.140 4.350 0.001 0.000 0.193 722 E C 1.694 178.282 176.600 -0.019 0.000 0.989 722 E CA 1.238 57.680 56.400 0.070 0.000 0.800 722 E CB -0.113 29.633 29.700 0.076 0.000 0.746 722 E HN 0.361 nan 8.360 nan 0.000 0.452 723 E N -0.951 119.220 120.200 -0.049 0.000 2.077 723 E HA -0.145 4.206 4.350 0.001 0.000 0.193 723 E C 2.010 178.437 176.600 -0.288 0.000 0.989 723 E CA 1.182 57.509 56.400 -0.123 0.000 0.800 723 E CB -0.481 29.168 29.700 -0.084 0.000 0.746 723 E HN 0.374 nan 8.360 nan 0.000 0.452 724 G N 1.218 109.705 108.800 -0.522 0.000 2.421 724 G HA2 -0.239 3.721 3.960 0.001 0.000 0.216 724 G HA3 -0.239 3.721 3.960 0.001 0.000 0.216 724 G C 1.589 176.080 174.900 -0.682 0.000 1.171 724 G CA 0.954 45.330 45.100 -1.207 0.000 0.775 724 G HN 0.246 nan 8.290 nan 0.000 0.543 725 I N 0.180 120.553 120.570 -0.327 0.000 2.179 725 I HA -0.204 3.967 4.170 0.001 0.000 0.242 725 I C 2.817 178.925 176.117 -0.015 0.000 1.088 725 I CA 1.540 62.834 61.300 -0.010 0.000 1.357 725 I CB -0.230 37.831 38.000 0.101 0.000 1.051 725 I HN 0.178 nan 8.210 nan 0.000 0.409 726 Q N 1.104 120.870 119.800 -0.057 0.000 2.124 726 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 726 Q C 2.154 178.114 176.000 -0.067 0.000 0.977 726 Q CA 1.670 57.447 55.803 -0.044 0.000 0.850 726 Q CB -0.211 28.498 28.738 -0.048 0.000 0.901 726 Q HN 0.211 nan 8.270 nan 0.000 0.429 727 R N -0.866 119.543 120.500 -0.152 0.000 2.081 727 R HA -0.075 4.265 4.340 0.001 0.000 0.235 727 R C 1.970 178.264 176.300 -0.011 0.000 1.131 727 R CA 1.676 57.643 56.100 -0.222 0.000 0.960 727 R CB -0.742 29.194 30.300 -0.606 0.000 0.856 727 R HN 0.231 nan 8.270 nan 0.000 0.436 728 V N 0.668 120.672 119.914 0.149 0.000 2.490 728 V HA -0.194 3.926 4.120 0.001 0.000 0.250 728 V C 2.072 178.256 176.094 0.149 0.000 1.061 728 V CA 1.681 64.154 62.300 0.288 0.000 1.064 728 V CB -0.402 31.610 31.823 0.316 0.000 0.670 728 V HN 0.322 nan 8.190 nan 0.000 0.461 729 L N 0.301 121.570 121.223 0.078 0.000 2.554 729 L HA 0.010 4.351 4.340 0.001 0.000 0.226 729 L C 1.975 178.861 176.870 0.028 0.000 1.137 729 L CA 1.392 56.258 54.840 0.043 0.000 0.863 729 L CB -0.288 41.788 42.059 0.028 0.000 0.985 729 L HN 0.589 nan 8.230 nan 0.000 0.451 730 T N -5.495 109.075 114.554 0.027 0.000 3.058 730 T HA 0.226 4.577 4.350 0.001 0.000 0.278 730 T C 0.418 175.134 174.700 0.027 0.000 0.974 730 T CA 0.202 62.310 62.100 0.014 0.000 0.893 730 T CB 0.367 69.229 68.868 -0.010 0.000 1.138 730 T HN 0.194 nan 8.240 nan 0.000 0.529 731 S N -0.062 115.675 115.700 0.062 0.000 2.643 731 S HA 0.526 4.997 4.470 0.001 0.000 0.270 731 S C -1.873 172.833 174.600 0.176 0.000 1.166 731 S CA -0.788 57.467 58.200 0.093 0.000 0.815 731 S CB 1.283 64.522 63.200 0.065 0.000 1.139 731 S HN -0.048 nan 8.310 nan 0.000 0.472 732 D N 1.054 121.572 120.400 0.196 0.000 2.508 732 D HA 0.369 5.010 4.640 0.001 0.000 0.224 732 D C -1.356 175.167 176.300 0.372 0.000 1.171 732 D CA 0.327 54.487 54.000 0.267 0.000 1.006 732 D CB -0.717 40.205 40.800 0.203 0.000 1.073 732 D HN 0.485 nan 8.370 nan 0.000 0.513 733 Y N 1.292 121.763 120.300 0.286 0.000 2.433 733 Y HA 0.557 5.108 4.550 0.001 0.000 0.337 733 Y C -1.391 174.704 175.900 0.325 0.000 1.026 733 Y CA -1.082 57.162 58.100 0.240 0.000 1.037 733 Y CB 1.492 40.049 38.460 0.162 0.000 1.245 733 Y HN 0.226 nan 8.280 nan 0.000 0.443 734 A N 5.630 128.251 122.820 -0.331 0.000 2.317 734 A HA 0.665 4.985 4.320 0.001 0.000 0.327 734 A C -2.099 175.287 177.584 -0.330 0.000 1.178 734 A CA -0.459 51.435 52.037 -0.238 0.000 0.817 734 A CB 0.487 19.185 19.000 -0.503 0.000 1.189 734 A HN 0.611 nan 8.150 nan 0.000 0.489 735 F N 3.897 123.759 119.950 -0.147 0.000 2.402 735 F HA 0.471 4.999 4.527 0.001 0.000 0.355 735 F C -0.699 175.121 175.800 0.032 0.000 1.123 735 F CA -1.676 56.318 58.000 -0.011 0.000 1.021 735 F CB 1.166 40.307 39.000 0.236 0.000 1.160 735 F HN 0.334 nan 8.300 nan 0.000 0.451 736 L N 8.274 129.327 121.223 -0.283 0.000 2.315 736 L HA 0.387 4.727 4.340 0.001 0.000 0.283 736 L C -0.093 176.420 176.870 -0.595 0.000 1.089 736 L CA 0.177 54.840 54.840 -0.295 0.000 0.833 736 L CB 0.170 42.160 42.059 -0.116 0.000 1.170 736 L HN 0.866 nan 8.230 nan 0.000 0.442 737 M N 1.609 120.964 119.600 -0.408 0.000 3.008 737 M HA 0.529 5.010 4.480 0.001 0.000 0.271 737 M C -1.123 175.088 176.300 -0.148 0.000 1.265 737 M CA -0.971 54.106 55.300 -0.371 0.000 0.817 737 M CB 2.241 34.549 32.600 -0.487 0.000 1.638 737 M HN 0.203 nan 8.290 nan 0.000 0.479 738 E N 1.098 121.257 120.200 -0.068 0.000 2.331 738 E HA 0.252 4.603 4.350 0.001 0.000 0.272 738 E C 0.572 177.197 176.600 0.042 0.000 1.036 738 E CA 0.077 56.459 56.400 -0.030 0.000 0.864 738 E CB 1.404 31.117 29.700 0.021 0.000 1.035 738 E HN 0.757 nan 8.360 nan 0.000 0.408 739 S N 1.312 117.007 115.700 -0.008 0.000 2.402 739 S HA -0.209 4.262 4.470 0.001 0.000 0.229 739 S C 1.952 176.624 174.600 0.121 0.000 1.021 739 S CA 1.523 59.742 58.200 0.031 0.000 0.974 739 S CB -0.652 62.526 63.200 -0.036 0.000 0.800 739 S HN 0.703 nan 8.310 nan 0.000 0.484 740 T N 0.423 115.061 114.554 0.140 0.000 2.746 740 T HA -0.133 4.218 4.350 0.001 0.000 0.267 740 T C 1.896 176.958 174.700 0.603 0.000 1.039 740 T CA 1.933 64.202 62.100 0.282 0.000 1.142 740 T CB -1.528 67.520 68.868 0.301 0.000 0.866 740 T HN 0.457 nan 8.240 nan 0.000 0.444 741 T N 2.109 116.979 114.554 0.527 0.000 2.857 741 T HA 0.182 4.533 4.350 0.001 0.000 0.266 741 T C 1.985 176.939 174.700 0.423 0.000 1.048 741 T CA 0.914 63.317 62.100 0.505 0.000 1.139 741 T CB -0.435 68.690 68.868 0.428 0.000 0.874 741 T HN 0.370 nan 8.240 nan 0.000 0.455 742 I N 1.215 121.973 120.570 0.313 0.000 2.208 742 I HA -0.212 3.958 4.170 0.001 0.000 0.245 742 I C 2.780 179.058 176.117 0.267 0.000 1.097 742 I CA 1.489 62.938 61.300 0.250 0.000 1.363 742 I CB -0.408 37.690 38.000 0.163 0.000 1.051 742 I HN 0.359 nan 8.210 nan 0.000 0.413 743 E N 1.014 121.407 120.200 0.321 0.000 2.070 743 E HA -0.305 4.046 4.350 0.001 0.000 0.197 743 E C 2.218 179.069 176.600 0.419 0.000 1.004 743 E CA 1.699 58.307 56.400 0.347 0.000 0.805 743 E CB -0.201 29.716 29.700 0.360 0.000 0.744 743 E HN 0.414 nan 8.360 nan 0.000 0.451 744 F N 0.674 120.825 119.950 0.336 0.000 2.102 744 F HA -0.195 4.332 4.527 0.001 0.000 0.298 744 F C 2.048 177.869 175.800 0.035 0.000 1.105 744 F CA 1.362 59.365 58.000 0.006 0.000 1.239 744 F CB -0.345 38.454 39.000 -0.334 0.000 0.991 744 F HN -0.098 nan 8.300 nan 0.000 0.474 745 V N 0.241 120.237 119.914 0.137 0.000 2.307 745 V HA -0.297 3.823 4.120 0.001 0.000 0.245 745 V C 2.560 178.643 176.094 -0.018 0.000 1.045 745 V CA 2.339 64.664 62.300 0.042 0.000 1.024 745 V CB -1.357 30.578 31.823 0.186 0.000 0.651 745 V HN 0.609 nan 8.190 nan 0.000 0.449 746 T N -2.091 112.490 114.554 0.045 0.000 3.007 746 T HA -0.204 4.147 4.350 0.001 0.000 0.270 746 T C 1.606 176.301 174.700 -0.009 0.000 1.107 746 T CA 1.137 63.256 62.100 0.033 0.000 1.118 746 T CB -0.310 68.598 68.868 0.066 0.000 0.889 746 T HN 0.543 nan 8.240 nan 0.000 0.506 747 Q N 0.247 120.019 119.800 -0.046 0.000 2.472 747 Q HA 0.181 4.521 4.340 0.001 0.000 0.208 747 Q C 1.910 177.835 176.000 -0.126 0.000 0.958 747 Q CA 0.560 56.322 55.803 -0.069 0.000 0.932 747 Q CB 0.126 28.828 28.738 -0.060 0.000 1.007 747 Q HN 0.523 nan 8.270 nan 0.000 0.508 748 R N -0.541 119.859 120.500 -0.167 0.000 2.487 748 R HA 0.188 4.528 4.340 0.001 0.000 0.272 748 R C -0.346 175.902 176.300 -0.088 0.000 0.928 748 R CA 0.009 56.011 56.100 -0.164 0.000 1.077 748 R CB 0.893 31.022 30.300 -0.285 0.000 1.265 748 R HN 0.035 nan 8.270 nan 0.000 0.537 749 N N 0.228 118.894 118.700 -0.057 0.000 2.617 749 N HA 0.108 4.849 4.740 0.001 0.000 0.263 749 N C -0.311 175.191 175.510 -0.013 0.000 1.074 749 N CA -0.239 52.797 53.050 -0.024 0.000 0.841 749 N CB 1.800 40.285 38.487 -0.003 0.000 1.221 749 N HN 0.039 nan 8.380 nan 0.000 0.529 750 C N 0.535 119.826 119.300 -0.016 0.000 2.449 750 C HA -0.054 4.406 4.460 0.001 0.000 0.283 750 C C 1.995 176.979 174.990 -0.010 0.000 1.453 750 C CA 0.172 59.183 59.018 -0.011 0.000 1.779 750 C CB -1.236 26.496 27.740 -0.012 0.000 1.779 750 C HN 0.702 nan 8.230 nan 0.000 0.546 751 N N 0.550 119.242 118.700 -0.013 0.000 2.280 751 N HA 0.103 4.843 4.740 0.001 0.000 0.192 751 N C -0.002 175.492 175.510 -0.027 0.000 1.109 751 N CA 0.314 53.350 53.050 -0.023 0.000 0.855 751 N CB -0.068 38.403 38.487 -0.027 0.000 0.974 751 N HN 0.424 nan 8.380 nan 0.000 0.482 752 L N -0.458 120.762 121.223 -0.004 0.000 2.330 752 L HA 0.576 4.916 4.340 0.001 0.000 0.271 752 L C -0.067 176.822 176.870 0.033 0.000 1.013 752 L CA -0.612 54.238 54.840 0.016 0.000 0.816 752 L CB 2.090 44.180 42.059 0.051 0.000 1.287 752 L HN -0.055 nan 8.230 nan 0.000 0.435 753 T N 0.257 114.843 114.554 0.053 0.000 2.843 753 T HA 0.204 4.555 4.350 0.001 0.000 0.302 753 T C -1.321 173.435 174.700 0.093 0.000 1.232 753 T CA -0.496 61.642 62.100 0.063 0.000 1.009 753 T CB 2.056 70.951 68.868 0.045 0.000 1.254 753 T HN 0.638 nan 8.240 nan 0.000 0.504 754 Q N 2.687 122.536 119.800 0.080 0.000 2.288 754 Q HA 0.442 4.782 4.340 0.001 0.000 0.254 754 Q C -0.734 175.307 176.000 0.068 0.000 0.932 754 Q CA -0.570 55.279 55.803 0.077 0.000 0.902 754 Q CB 0.488 29.262 28.738 0.060 0.000 1.203 754 Q HN 0.512 nan 8.270 nan 0.000 0.415 755 I N 4.239 124.850 120.570 0.069 0.000 2.336 755 I HA 0.385 4.555 4.170 0.001 0.000 0.292 755 I C 0.975 177.106 176.117 0.024 0.000 0.991 755 I CA 0.609 61.943 61.300 0.057 0.000 1.227 755 I CB 0.130 38.169 38.000 0.065 0.000 1.366 755 I HN 1.001 nan 8.210 nan 0.000 0.466 756 G N 5.135 113.947 108.800 0.020 0.000 2.645 756 G HA2 -0.108 3.853 3.960 0.001 0.000 0.246 756 G HA3 -0.108 3.853 3.960 0.001 0.000 0.246 756 G C 0.156 175.058 174.900 0.004 0.000 1.322 756 G CA -0.228 44.879 45.100 0.010 0.000 0.898 756 G HN 0.977 nan 8.290 nan 0.000 0.573 757 G N -1.798 107.000 108.800 -0.003 0.000 2.641 757 G HA2 0.635 4.596 3.960 0.001 0.000 0.239 757 G HA3 0.635 4.596 3.960 0.001 0.000 0.239 757 G C -0.146 174.730 174.900 -0.039 0.000 1.402 757 G CA -0.627 44.463 45.100 -0.017 0.000 1.046 757 G HN 0.821 nan 8.290 nan 0.000 0.565 758 L N 0.742 121.927 121.223 -0.062 0.000 2.367 758 L HA 0.280 4.621 4.340 0.001 0.000 0.275 758 L C 1.578 178.372 176.870 -0.127 0.000 1.129 758 L CA 0.130 54.904 54.840 -0.110 0.000 0.839 758 L CB 0.920 42.904 42.059 -0.125 0.000 1.133 758 L HN 0.454 nan 8.230 nan 0.000 0.453 759 I N 1.480 121.927 120.570 -0.205 0.000 2.500 759 I HA -0.131 4.040 4.170 0.001 0.000 0.252 759 I C 0.703 176.595 176.117 -0.374 0.000 1.142 759 I CA 0.809 61.949 61.300 -0.268 0.000 1.451 759 I CB 0.194 37.934 38.000 -0.434 0.000 1.093 759 I HN 0.754 nan 8.210 nan 0.000 0.430 760 D N -1.512 118.618 120.400 -0.450 0.000 2.895 760 D HA 0.283 4.923 4.640 0.001 0.000 0.320 760 D C -0.774 175.353 176.300 -0.289 0.000 1.249 760 D CA -0.559 53.204 54.000 -0.396 0.000 0.997 760 D CB 1.491 41.897 40.800 -0.658 0.000 1.430 760 D HN -0.202 nan 8.370 nan 0.000 0.558 761 S N -1.218 114.337 115.700 -0.243 0.000 2.571 761 S HA 0.668 5.138 4.470 0.001 0.000 0.284 761 S C -1.249 173.221 174.600 -0.216 0.000 1.128 761 S CA -0.683 57.392 58.200 -0.209 0.000 0.970 761 S CB 0.518 63.627 63.200 -0.151 0.000 1.039 761 S HN 0.755 nan 8.310 nan 0.000 0.485 762 K N 1.983 122.232 120.400 -0.251 0.000 2.617 762 K HA 0.728 5.048 4.320 0.001 0.000 0.293 762 K C -0.599 175.803 176.600 -0.331 0.000 1.034 762 K CA -1.145 54.983 56.287 -0.265 0.000 0.884 762 K CB 0.838 33.175 32.500 -0.270 0.000 1.541 762 K HN 0.683 nan 8.250 nan 0.000 0.409 763 G N 0.068 108.663 108.800 -0.342 0.000 2.569 763 G HA2 0.577 4.538 3.960 0.001 0.000 0.300 763 G HA3 0.577 4.538 3.960 0.001 0.000 0.300 763 G C -1.775 172.874 174.900 -0.420 0.000 1.269 763 G CA -0.632 44.221 45.100 -0.412 0.000 0.959 763 G HN 0.313 nan 8.290 nan 0.000 0.478 764 Y N -0.196 119.815 120.300 -0.482 0.000 2.308 764 Y HA 0.628 5.178 4.550 0.001 0.000 0.329 764 Y C 0.918 176.427 175.900 -0.652 0.000 1.111 764 Y CA -0.891 56.853 58.100 -0.594 0.000 1.179 764 Y CB 1.807 39.756 38.460 -0.852 0.000 1.201 764 Y HN 0.668 nan 8.280 nan 0.000 0.483 765 G N 1.052 109.863 108.800 0.019 0.000 2.574 765 G HA2 0.528 4.489 3.960 0.001 0.000 0.299 765 G HA3 0.528 4.489 3.960 0.001 0.000 0.299 765 G C -1.637 173.590 174.900 0.545 0.000 1.298 765 G CA -0.881 44.396 45.100 0.294 0.000 0.952 765 G HN 0.408 nan 8.290 nan 0.000 0.477 766 V N 0.803 120.998 119.914 0.469 0.000 2.470 766 V HA 0.467 4.588 4.120 0.001 0.000 0.276 766 V C 1.237 177.374 176.094 0.072 0.000 1.040 766 V CA 0.179 62.632 62.300 0.254 0.000 1.008 766 V CB 0.898 32.810 31.823 0.147 0.000 0.990 766 V HN 0.883 nan 8.190 nan 0.000 0.477 767 G N 3.718 112.467 108.800 -0.084 0.000 2.372 767 G HA2 0.572 4.533 3.960 0.001 0.000 0.283 767 G HA3 0.572 4.533 3.960 0.001 0.000 0.283 767 G C -0.004 174.732 174.900 -0.273 0.000 1.177 767 G CA 0.067 44.949 45.100 -0.364 0.000 0.842 767 G HN 0.856 nan 8.290 nan 0.000 0.503 768 T N 0.412 114.785 114.554 -0.302 0.000 2.903 768 T HA 0.694 5.045 4.350 0.001 0.000 0.299 768 T C -3.084 171.470 174.700 -0.243 0.000 1.093 768 T CA -1.947 60.023 62.100 -0.216 0.000 1.002 768 T CB 2.657 71.453 68.868 -0.120 0.000 1.127 768 T HN 0.228 nan 8.240 nan 0.000 0.488 769 P HA 0.119 nan 4.420 nan 0.000 0.268 769 P C 0.356 177.563 177.300 -0.154 0.000 1.208 769 P CA -0.367 62.577 63.100 -0.260 0.000 0.777 769 P CB 0.312 31.812 31.700 -0.333 0.000 0.875 770 M N 1.445 120.955 119.600 -0.149 0.000 2.245 770 M HA 0.041 4.521 4.480 0.001 0.000 0.335 770 M C 1.463 177.755 176.300 -0.013 0.000 1.155 770 M CA 1.389 56.644 55.300 -0.075 0.000 1.055 770 M CB -0.789 31.771 32.600 -0.066 0.000 1.670 770 M HN 0.818 nan 8.290 nan 0.000 0.447 771 G N 2.243 111.040 108.800 -0.004 0.000 2.179 771 G HA2 -0.231 3.729 3.960 0.001 0.000 0.257 771 G HA3 -0.231 3.729 3.960 0.001 0.000 0.257 771 G C 0.201 175.118 174.900 0.028 0.000 1.010 771 G CA 0.584 45.693 45.100 0.014 0.000 0.736 771 G HN 0.828 nan 8.290 nan 0.000 0.513 772 S N 0.103 115.820 115.700 0.029 0.000 2.528 772 S HA 0.539 5.009 4.470 0.001 0.000 0.277 772 S C 0.066 174.690 174.600 0.039 0.000 1.297 772 S CA -0.553 57.686 58.200 0.064 0.000 1.052 772 S CB 1.161 64.406 63.200 0.074 0.000 0.917 772 S HN 0.081 nan 8.310 nan 0.000 0.492 773 P HA -0.033 nan 4.420 nan 0.000 0.218 773 P C 0.393 177.604 177.300 -0.149 0.000 1.149 773 P CA 1.149 64.176 63.100 -0.122 0.000 0.817 773 P CB -0.042 31.502 31.700 -0.261 0.000 0.785 774 Y N -0.620 119.643 120.300 -0.061 0.000 2.421 774 Y HA -0.049 4.502 4.550 0.001 0.000 0.292 774 Y C 2.709 178.576 175.900 -0.056 0.000 1.136 774 Y CA 0.758 58.810 58.100 -0.080 0.000 1.255 774 Y CB -0.553 37.814 38.460 -0.154 0.000 0.991 774 Y HN -0.158 nan 8.280 nan 0.000 0.552 775 R N 0.787 121.339 120.500 0.088 0.000 2.094 775 R HA -0.277 4.064 4.340 0.001 0.000 0.239 775 R C 2.218 178.549 176.300 0.051 0.000 1.137 775 R CA 2.108 58.241 56.100 0.054 0.000 0.943 775 R CB -0.169 30.149 30.300 0.030 0.000 0.850 775 R HN 0.109 nan 8.270 nan 0.000 0.433 776 K N 0.947 121.365 120.400 0.030 0.000 2.020 776 K HA -0.168 4.153 4.320 0.001 0.000 0.212 776 K C 1.913 178.536 176.600 0.038 0.000 1.050 776 K CA 2.066 58.369 56.287 0.026 0.000 0.929 776 K CB -0.125 32.378 32.500 0.005 0.000 0.714 776 K HN 0.166 nan 8.250 nan 0.000 0.443 777 K N -0.083 120.338 120.400 0.034 0.000 2.097 777 K HA -0.078 4.243 4.320 0.001 0.000 0.206 777 K C 2.180 178.831 176.600 0.085 0.000 1.049 777 K CA 1.680 57.999 56.287 0.053 0.000 0.933 777 K CB -0.234 32.295 32.500 0.049 0.000 0.717 777 K HN 0.172 nan 8.250 nan 0.000 0.442 778 I N 0.787 121.415 120.570 0.096 0.000 2.252 778 I HA -0.264 3.907 4.170 0.001 0.000 0.245 778 I C 2.198 178.374 176.117 0.098 0.000 1.102 778 I CA 1.211 62.572 61.300 0.101 0.000 1.385 778 I CB -0.539 37.511 38.000 0.083 0.000 1.064 778 I HN 0.200 nan 8.210 nan 0.000 0.414 779 T N 1.431 116.038 114.554 0.089 0.000 2.652 779 T HA -0.180 4.171 4.350 0.001 0.000 0.267 779 T C 1.926 176.673 174.700 0.079 0.000 1.039 779 T CA 1.617 63.769 62.100 0.088 0.000 1.153 779 T CB -0.306 68.605 68.868 0.072 0.000 0.863 779 T HN 0.219 nan 8.240 nan 0.000 0.428 780 I N 1.204 121.813 120.570 0.065 0.000 2.163 780 I HA -0.239 3.931 4.170 0.001 0.000 0.243 780 I C 2.884 179.040 176.117 0.064 0.000 1.085 780 I CA 1.278 62.612 61.300 0.057 0.000 1.347 780 I CB -0.508 37.520 38.000 0.047 0.000 1.044 780 I HN 0.207 nan 8.210 nan 0.000 0.408 781 A N 0.889 123.754 122.820 0.074 0.000 1.908 781 A HA -0.198 4.122 4.320 0.001 0.000 0.218 781 A C 2.305 179.935 177.584 0.077 0.000 1.181 781 A CA 1.652 53.734 52.037 0.076 0.000 0.627 781 A CB -0.856 18.199 19.000 0.091 0.000 0.818 781 A HN 0.404 nan 8.150 nan 0.000 0.445 782 I N -0.474 120.152 120.570 0.094 0.000 2.252 782 I HA -0.249 3.921 4.170 0.001 0.000 0.245 782 I C 2.338 178.519 176.117 0.108 0.000 1.102 782 I CA 1.067 62.437 61.300 0.117 0.000 1.385 782 I CB -0.290 37.812 38.000 0.169 0.000 1.064 782 I HN 0.294 nan 8.210 nan 0.000 0.414 783 L N -0.067 121.209 121.223 0.089 0.000 2.083 783 L HA -0.255 4.085 4.340 0.001 0.000 0.209 783 L C 2.636 179.543 176.870 0.061 0.000 1.083 783 L CA 1.405 56.288 54.840 0.071 0.000 0.752 783 L CB -0.614 41.479 42.059 0.056 0.000 0.899 783 L HN 0.316 nan 8.230 nan 0.000 0.433 784 Q N -0.094 119.741 119.800 0.058 0.000 2.020 784 Q HA -0.209 4.131 4.340 0.001 0.000 0.202 784 Q C 2.403 178.435 176.000 0.054 0.000 0.982 784 Q CA 1.485 57.318 55.803 0.050 0.000 0.838 784 Q CB -0.221 28.545 28.738 0.046 0.000 0.899 784 Q HN 0.501 nan 8.270 nan 0.000 0.423 785 L N 0.338 121.598 121.223 0.062 0.000 2.042 785 L HA -0.258 4.083 4.340 0.001 0.000 0.210 785 L C 2.603 179.523 176.870 0.082 0.000 1.076 785 L CA 1.307 56.186 54.840 0.065 0.000 0.749 785 L CB -0.422 41.673 42.059 0.061 0.000 0.893 785 L HN 0.314 nan 8.230 nan 0.000 0.432 786 Q N -0.049 119.806 119.800 0.093 0.000 2.020 786 Q HA -0.287 4.054 4.340 0.001 0.000 0.202 786 Q C 2.203 178.243 176.000 0.066 0.000 0.982 786 Q CA 2.051 57.911 55.803 0.095 0.000 0.838 786 Q CB -0.021 28.773 28.738 0.093 0.000 0.899 786 Q HN 0.427 nan 8.270 nan 0.000 0.423 787 E N 0.199 120.430 120.200 0.052 0.000 2.204 787 E HA -0.194 4.156 4.350 0.001 0.000 0.194 787 E C 1.234 177.855 176.600 0.035 0.000 0.989 787 E CA 0.990 57.411 56.400 0.035 0.000 0.824 787 E CB 0.177 29.895 29.700 0.030 0.000 0.756 787 E HN 0.344 nan 8.360 nan 0.000 0.477 788 E N -1.195 119.032 120.200 0.044 0.000 2.435 788 E HA 0.030 4.380 4.350 0.001 0.000 0.195 788 E C 1.020 177.653 176.600 0.054 0.000 1.029 788 E CA 0.382 56.808 56.400 0.043 0.000 0.865 788 E CB 0.345 30.071 29.700 0.042 0.000 0.833 788 E HN 0.455 nan 8.360 nan 0.000 0.510 789 G N 1.475 110.317 108.800 0.069 0.000 2.157 789 G HA2 -0.327 3.634 3.960 0.001 0.000 0.248 789 G HA3 -0.327 3.634 3.960 0.001 0.000 0.248 789 G C 0.881 175.865 174.900 0.139 0.000 0.979 789 G CA 0.584 45.744 45.100 0.101 0.000 0.650 789 G HN 0.201 nan 8.290 nan 0.000 0.529 790 K N -0.135 120.329 120.400 0.107 0.000 2.007 790 K HA 0.213 4.534 4.320 0.001 0.000 0.206 790 K C 2.560 179.233 176.600 0.122 0.000 1.047 790 K CA 1.257 57.601 56.287 0.095 0.000 0.937 790 K CB -0.253 32.282 32.500 0.060 0.000 0.718 790 K HN 0.401 nan 8.250 nan 0.000 0.438 791 L N 0.485 121.795 121.223 0.146 0.000 2.081 791 L HA -0.269 4.071 4.340 0.001 0.000 0.212 791 L C 2.673 179.706 176.870 0.272 0.000 1.080 791 L CA 1.619 56.585 54.840 0.210 0.000 0.754 791 L CB -0.680 41.530 42.059 0.251 0.000 0.893 791 L HN 0.349 nan 8.230 nan 0.000 0.433 792 H N -0.141 119.010 119.070 0.135 0.000 2.357 792 H HA -0.138 4.419 4.556 0.001 0.000 0.301 792 H C 2.302 177.701 175.328 0.119 0.000 1.082 792 H CA 1.649 57.760 56.048 0.105 0.000 1.342 792 H CB 0.020 29.818 29.762 0.060 0.000 1.389 792 H HN 0.136 nan 8.280 nan 0.000 0.511 793 M N -0.619 119.000 119.600 0.032 0.000 2.117 793 M HA -0.174 4.307 4.480 0.001 0.000 0.262 793 M C 2.335 178.660 176.300 0.042 0.000 1.065 793 M CA 1.769 57.058 55.300 -0.019 0.000 1.114 793 M CB -0.142 32.486 32.600 0.047 0.000 1.361 793 M HN 0.364 nan 8.290 nan 0.000 0.408 794 M N -0.323 119.362 119.600 0.142 0.000 2.117 794 M HA -0.235 4.245 4.480 0.001 0.000 0.262 794 M C 2.220 178.859 176.300 0.565 0.000 1.065 794 M CA 1.686 57.159 55.300 0.289 0.000 1.114 794 M CB -0.426 32.255 32.600 0.136 0.000 1.361 794 M HN 0.143 nan 8.290 nan 0.000 0.408 795 K N 0.465 121.145 120.400 0.468 0.000 2.026 795 K HA -0.169 4.151 4.320 0.001 0.000 0.208 795 K C 1.840 178.626 176.600 0.309 0.000 1.048 795 K CA 1.354 57.842 56.287 0.335 0.000 0.929 795 K CB 0.012 32.437 32.500 -0.126 0.000 0.713 795 K HN 0.176 nan 8.250 nan 0.000 0.439 796 E N 0.964 121.190 120.200 0.044 0.000 2.130 796 E HA -0.255 4.095 4.350 0.001 0.000 0.196 796 E C 1.922 178.581 176.600 0.099 0.000 0.998 796 E CA 1.242 57.652 56.400 0.017 0.000 0.806 796 E CB -0.117 29.498 29.700 -0.142 0.000 0.738 796 E HN 0.402 nan 8.360 nan 0.000 0.459 797 K N -0.176 120.264 120.400 0.066 0.000 2.026 797 K HA -0.169 4.151 4.320 0.001 0.000 0.208 797 K C 1.789 178.299 176.600 -0.151 0.000 1.048 797 K CA 1.552 57.760 56.287 -0.132 0.000 0.929 797 K CB -0.155 32.161 32.500 -0.306 0.000 0.713 797 K HN 0.112 nan 8.250 nan 0.000 0.439 798 W N -0.366 121.112 121.300 0.297 0.000 3.077 798 W HA 0.134 4.795 4.660 0.001 0.000 0.266 798 W C 0.871 177.497 176.519 0.177 0.000 1.300 798 W CA -0.762 56.704 57.345 0.202 0.000 1.586 798 W CB 0.233 29.778 29.460 0.142 0.000 1.103 798 W HN 0.081 nan 8.180 nan 0.000 0.652 799 W N 0.000 121.468 121.300 0.280 0.000 2.388 799 W HA 0.000 4.660 4.660 0.001 0.000 0.303 799 W CA 0.000 57.511 57.345 0.276 0.000 1.226 799 W CB 0.000 29.572 29.460 0.187 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535