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 1ycj_1_A DATA FIRST_RESID 429 DATA SEQUENCE GANRTLIVTT ILEEPYVMYR KSDKPLYGND RFEGYCLDLL KELSNILGFL DATA SEQUENCE YDVKLVPDGK YGAQNDKGEW NGMVKELIDH RADLAVAPLT ITYVREKVID DATA SEQUENCE FSKPFMTLGI SILYRKGTXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXPI DSADDLAKQT DATA SEQUENCE KIEYGAVRDG STMTFFKKSK ISTYEKMWAF MSSRQQSALV KNSDEGIQRV DATA SEQUENCE LTTDYALLME STSIEYVTQR NCNLTQIGGL IDSKGYGVGT PIGSPYRDKI DATA SEQUENCE TIAILQLQEE GKLHMMKEKW W 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 429 G HA2 0.000 nan 3.960 nan 0.000 0.244 429 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 429 G C 0.000 174.915 174.900 0.025 0.000 0.946 429 G CA 0.000 45.111 45.100 0.018 0.000 0.502 430 A N 0.291 123.127 122.820 0.026 0.000 2.466 430 A HA 0.499 4.819 4.320 0.000 0.000 0.238 430 A C 0.624 178.235 177.584 0.044 0.000 1.074 430 A CA -0.248 51.809 52.037 0.034 0.000 0.774 430 A CB -0.074 18.943 19.000 0.030 0.000 1.015 430 A HN 0.648 nan 8.150 nan 0.000 0.498 431 N N 1.038 119.774 118.700 0.061 0.000 2.412 431 N HA 0.001 4.741 4.740 0.000 0.000 0.258 431 N C 0.395 175.951 175.510 0.077 0.000 1.236 431 N CA 0.385 53.485 53.050 0.083 0.000 0.882 431 N CB 0.206 38.766 38.487 0.122 0.000 1.066 431 N HN 0.672 nan 8.380 nan 0.000 0.465 432 R N 1.429 121.972 120.500 0.072 0.000 2.458 432 R HA -0.005 4.336 4.340 0.000 0.000 0.303 432 R C -0.357 175.983 176.300 0.067 0.000 1.013 432 R CA 0.057 56.191 56.100 0.057 0.000 1.026 432 R CB 0.107 30.434 30.300 0.046 0.000 0.948 432 R HN 0.399 nan 8.270 nan 0.000 0.417 433 T N 6.160 120.749 114.554 0.058 0.000 2.908 433 T HA 0.040 4.391 4.350 0.000 0.000 0.301 433 T C 0.384 175.110 174.700 0.042 0.000 1.019 433 T CA 0.086 62.227 62.100 0.068 0.000 1.152 433 T CB 0.162 69.059 68.868 0.047 0.000 0.966 433 T HN 0.408 nan 8.240 nan 0.000 0.540 434 L N 4.132 125.378 121.223 0.038 0.000 2.371 434 L HA 0.370 4.710 4.340 0.000 0.000 0.272 434 L C 0.485 177.349 176.870 -0.010 0.000 1.124 434 L CA -0.791 54.000 54.840 -0.081 0.000 0.816 434 L CB 0.417 42.265 42.059 -0.351 0.000 1.129 434 L HN 0.406 nan 8.230 nan 0.000 0.448 435 I N 3.335 123.879 120.570 -0.043 0.000 2.342 435 I HA 0.225 4.395 4.170 0.000 0.000 0.291 435 I C -0.081 176.003 176.117 -0.055 0.000 1.010 435 I CA -0.258 61.033 61.300 -0.014 0.000 1.308 435 I CB 1.642 39.634 38.000 -0.013 0.000 1.400 435 I HN 0.211 nan 8.210 nan 0.000 0.488 436 V N 5.692 125.594 119.914 -0.021 0.000 2.350 436 V HA 0.196 4.316 4.120 0.000 0.000 0.285 436 V C 0.462 176.510 176.094 -0.077 0.000 1.014 436 V CA -0.561 61.697 62.300 -0.071 0.000 0.831 436 V CB 1.730 33.511 31.823 -0.070 0.000 1.000 436 V HN 0.815 nan 8.190 nan 0.000 0.433 437 T N 4.016 118.508 114.554 -0.104 0.000 2.884 437 T HA 0.507 4.857 4.350 0.000 0.000 0.298 437 T C -0.043 174.563 174.700 -0.156 0.000 0.998 437 T CA 0.466 62.495 62.100 -0.117 0.000 1.124 437 T CB 0.936 69.738 68.868 -0.110 0.000 0.931 437 T HN 0.915 nan 8.240 nan 0.000 0.531 438 T N 3.488 117.923 114.554 -0.198 0.000 2.671 438 T HA 0.677 5.027 4.350 0.000 0.000 0.300 438 T C -1.814 172.706 174.700 -0.299 0.000 1.238 438 T CA -0.687 61.260 62.100 -0.255 0.000 1.020 438 T CB 1.070 69.755 68.868 -0.305 0.000 1.503 438 T HN 0.684 nan 8.240 nan 0.000 0.497 439 I N 1.318 121.681 120.570 -0.345 0.000 2.827 439 I HA 0.520 4.690 4.170 0.000 0.000 0.298 439 I C -1.236 174.689 176.117 -0.319 0.000 1.235 439 I CA -1.258 59.823 61.300 -0.364 0.000 1.021 439 I CB 1.763 39.425 38.000 -0.565 0.000 1.259 439 I HN 0.614 nan 8.210 nan 0.000 0.427 440 L N 5.658 126.717 121.223 -0.272 0.000 2.477 440 L HA 0.289 4.629 4.340 0.000 0.000 0.272 440 L C -0.582 176.217 176.870 -0.118 0.000 1.157 440 L CA 0.532 55.237 54.840 -0.226 0.000 0.889 440 L CB 0.218 42.151 42.059 -0.210 0.000 1.158 440 L HN 0.509 nan 8.230 nan 0.000 0.473 441 E N 2.539 122.695 120.200 -0.073 0.000 2.343 441 E HA 0.213 4.563 4.350 0.000 0.000 0.286 441 E C -1.317 175.295 176.600 0.020 0.000 0.915 441 E CA -0.517 55.910 56.400 0.044 0.000 0.784 441 E CB 1.409 31.194 29.700 0.141 0.000 1.251 441 E HN 0.428 nan 8.360 nan 0.000 0.407 442 E N 4.718 124.874 120.200 -0.074 0.000 2.360 442 E HA 0.152 4.502 4.350 0.000 0.000 0.269 442 E C -1.761 174.346 176.600 -0.822 0.000 1.022 442 E CA -1.579 54.594 56.400 -0.377 0.000 0.887 442 E CB 0.911 30.498 29.700 -0.187 0.000 0.990 442 E HN 0.293 nan 8.360 nan 0.000 0.426 443 P HA 0.027 nan 4.420 nan 0.000 0.249 443 P C -0.190 176.526 177.300 -0.973 0.000 1.583 443 P CA 0.256 62.598 63.100 -1.263 0.000 0.988 443 P CB -0.013 30.782 31.700 -1.509 0.000 1.530 444 Y N -0.362 119.641 120.300 -0.495 0.000 2.243 444 Y HA 0.073 4.623 4.550 0.001 0.000 0.293 444 Y C 1.328 177.009 175.900 -0.365 0.000 1.124 444 Y CA 0.622 58.531 58.100 -0.319 0.000 1.159 444 Y CB -0.012 38.355 38.460 -0.154 0.000 1.008 444 Y HN -0.256 nan 8.280 nan 0.000 0.527 445 V N 1.359 121.164 119.914 -0.182 0.000 2.655 445 V HA 0.395 4.516 4.120 0.000 0.000 0.301 445 V C -0.662 175.294 176.094 -0.230 0.000 1.082 445 V CA -0.934 61.215 62.300 -0.252 0.000 0.899 445 V CB 1.768 33.407 31.823 -0.308 0.000 1.014 445 V HN 0.122 nan 8.190 nan 0.000 0.429 446 M N 3.401 122.906 119.600 -0.158 0.000 2.569 446 M HA 0.569 5.050 4.480 0.000 0.000 0.279 446 M C -1.696 174.667 176.300 0.104 0.000 1.253 446 M CA -0.673 54.583 55.300 -0.075 0.000 0.867 446 M CB 2.976 35.539 32.600 -0.061 0.000 1.727 446 M HN 0.481 nan 8.290 nan 0.000 0.467 447 Y N 1.546 121.938 120.300 0.153 0.000 2.402 447 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 447 Y C 0.522 176.459 175.900 0.061 0.000 1.076 447 Y CA -0.133 58.035 58.100 0.114 0.000 1.299 447 Y CB 0.353 38.854 38.460 0.067 0.000 1.197 447 Y HN 0.470 nan 8.280 nan 0.000 0.517 448 R N 3.816 124.445 120.500 0.216 0.000 2.491 448 R HA 0.140 4.480 4.340 0.000 0.000 0.283 448 R C -0.558 175.781 176.300 0.064 0.000 1.072 448 R CA -0.655 55.518 56.100 0.122 0.000 1.048 448 R CB 0.440 30.791 30.300 0.084 0.000 0.983 448 R HN 0.440 nan 8.270 nan 0.000 0.450 449 K N 1.852 122.285 120.400 0.055 0.000 2.174 449 K HA 0.239 4.559 4.320 0.000 0.000 0.275 449 K C -0.636 175.957 176.600 -0.011 0.000 1.015 449 K CA -0.194 56.102 56.287 0.016 0.000 0.933 449 K CB 1.757 34.273 32.500 0.027 0.000 1.025 449 K HN 0.578 nan 8.250 nan 0.000 0.463 450 S N 0.878 116.554 115.700 -0.040 0.000 2.537 450 S HA 0.199 4.669 4.470 0.000 0.000 0.271 450 S C -0.138 174.426 174.600 -0.060 0.000 1.148 450 S CA -0.624 57.542 58.200 -0.055 0.000 0.868 450 S CB 1.085 64.232 63.200 -0.089 0.000 1.115 450 S HN 0.492 nan 8.310 nan 0.000 0.461 451 D N 1.904 122.273 120.400 -0.052 0.000 2.103 451 D HA 0.073 4.713 4.640 0.000 0.000 0.199 451 D C 0.322 176.582 176.300 -0.066 0.000 0.978 451 D CA 1.232 55.203 54.000 -0.050 0.000 0.829 451 D CB 0.143 40.921 40.800 -0.036 0.000 0.981 451 D HN 0.470 nan 8.370 nan 0.000 0.464 452 K N 0.781 121.133 120.400 -0.081 0.000 2.107 452 K HA 0.308 4.629 4.320 0.000 0.000 0.251 452 K C -2.381 174.118 176.600 -0.169 0.000 1.012 452 K CA -1.467 54.755 56.287 -0.107 0.000 0.920 452 K CB 0.367 32.806 32.500 -0.103 0.000 1.033 452 K HN -0.118 nan 8.250 nan 0.000 0.478 453 P HA 0.119 nan 4.420 nan 0.000 0.272 453 P C -1.052 175.877 177.300 -0.618 0.000 1.223 453 P CA -0.035 62.842 63.100 -0.372 0.000 0.784 453 P CB 0.525 32.036 31.700 -0.314 0.000 0.923 454 L N 2.545 123.394 121.223 -0.623 0.000 2.386 454 L HA 0.497 4.837 4.340 0.000 0.000 0.271 454 L C -0.801 175.743 176.870 -0.543 0.000 0.993 454 L CA -0.761 53.752 54.840 -0.545 0.000 0.819 454 L CB 1.188 43.069 42.059 -0.295 0.000 1.294 454 L HN 0.331 nan 8.230 nan 0.000 0.414 455 Y N 0.794 121.038 120.300 -0.093 0.000 2.509 455 Y HA 0.780 5.330 4.550 0.000 0.000 0.341 455 Y C 0.866 176.711 175.900 -0.090 0.000 1.038 455 Y CA -0.483 57.565 58.100 -0.087 0.000 1.089 455 Y CB 1.700 40.126 38.460 -0.055 0.000 1.241 455 Y HN 0.767 nan 8.280 nan 0.000 0.468 456 G N 1.781 110.644 108.800 0.104 0.000 2.569 456 G HA2 -0.363 3.597 3.960 0.000 0.000 0.259 456 G HA3 -0.363 3.597 3.960 0.000 0.000 0.259 456 G C 0.702 175.616 174.900 0.024 0.000 1.263 456 G CA 0.319 45.460 45.100 0.068 0.000 0.928 456 G HN 0.660 nan 8.290 nan 0.000 0.572 457 N N 1.333 120.095 118.700 0.104 0.000 2.334 457 N HA -0.055 4.685 4.740 0.000 0.000 0.187 457 N C 1.555 177.138 175.510 0.122 0.000 1.016 457 N CA 1.576 54.762 53.050 0.227 0.000 0.879 457 N CB -0.271 38.320 38.487 0.173 0.000 0.965 457 N HN 0.579 nan 8.380 nan 0.000 0.438 458 D N 0.385 120.786 120.400 0.001 0.000 2.312 458 D HA -0.037 4.603 4.640 0.000 0.000 0.211 458 D C 1.555 177.785 176.300 -0.117 0.000 0.964 458 D CA 0.299 54.282 54.000 -0.029 0.000 0.877 458 D CB 0.036 40.811 40.800 -0.041 0.000 0.924 458 D HN 0.318 nan 8.370 nan 0.000 0.515 459 R N -0.297 120.017 120.500 -0.310 0.000 2.200 459 R HA -0.068 4.272 4.340 0.000 0.000 0.234 459 R C 0.120 176.223 176.300 -0.328 0.000 1.127 459 R CA 0.732 56.539 56.100 -0.489 0.000 0.989 459 R CB 0.058 29.755 30.300 -1.005 0.000 0.869 459 R HN 0.046 nan 8.270 nan 0.000 0.459 460 F N 0.145 120.161 119.950 0.110 0.000 2.532 460 F HA 0.319 4.847 4.527 0.000 0.000 0.321 460 F C 0.027 175.850 175.800 0.038 0.000 1.089 460 F CA -1.599 56.435 58.000 0.057 0.000 0.926 460 F CB 1.613 40.621 39.000 0.014 0.000 1.168 460 F HN -0.064 nan 8.300 nan 0.000 0.459 461 E N 0.776 121.096 120.200 0.201 0.000 2.416 461 E HA 0.901 5.251 4.350 0.000 0.000 0.273 461 E C -0.540 175.901 176.600 -0.266 0.000 0.935 461 E CA -1.350 55.098 56.400 0.080 0.000 0.784 461 E CB 2.783 32.617 29.700 0.223 0.000 1.301 461 E HN 0.891 nan 8.360 nan 0.000 0.454 462 G N -0.099 108.305 108.800 -0.660 0.000 2.369 462 G HA2 -0.145 3.815 3.960 0.000 0.000 0.307 462 G HA3 -0.145 3.815 3.960 0.000 0.000 0.307 462 G C -0.503 173.627 174.900 -1.283 0.000 1.327 462 G CA -0.334 43.788 45.100 -1.630 0.000 0.963 462 G HN 0.669 nan 8.290 nan 0.000 0.590 463 Y N -0.108 119.311 120.300 -1.470 0.000 2.069 463 Y HA -0.239 4.312 4.550 0.000 0.000 0.278 463 Y C 3.072 178.855 175.900 -0.195 0.000 1.175 463 Y CA 3.270 61.068 58.100 -0.504 0.000 1.134 463 Y CB -0.373 38.079 38.460 -0.014 0.000 0.965 463 Y HN 0.566 nan 8.280 nan 0.000 0.498 464 C N 0.122 119.469 119.300 0.078 0.000 2.422 464 C HA -0.149 4.311 4.460 0.000 0.000 0.279 464 C C 2.693 177.591 174.990 -0.154 0.000 1.305 464 C CA 1.073 60.081 59.018 -0.017 0.000 1.757 464 C CB -1.453 26.293 27.740 0.009 0.000 1.962 464 C HN 0.612 nan 8.230 nan 0.000 0.499 465 L N 0.542 121.671 121.223 -0.158 0.000 2.093 465 L HA -0.126 4.214 4.340 0.000 0.000 0.208 465 L C 2.202 179.038 176.870 -0.056 0.000 1.085 465 L CA 1.451 56.243 54.840 -0.080 0.000 0.755 465 L CB -0.588 41.467 42.059 -0.006 0.000 0.904 465 L HN 0.259 nan 8.230 nan 0.000 0.435 466 D N -0.279 120.080 120.400 -0.068 0.000 2.097 466 D HA -0.170 4.470 4.640 0.000 0.000 0.197 466 D C 2.045 178.254 176.300 -0.152 0.000 0.984 466 D CA 0.906 54.885 54.000 -0.036 0.000 0.826 466 D CB -0.242 40.592 40.800 0.057 0.000 0.973 466 D HN 0.075 nan 8.370 nan 0.000 0.460 467 L N 0.588 121.633 121.223 -0.297 0.000 1.997 467 L HA -0.185 4.155 4.340 0.000 0.000 0.216 467 L C 2.101 178.831 176.870 -0.235 0.000 1.074 467 L CA 1.500 56.147 54.840 -0.321 0.000 0.763 467 L CB -0.788 41.005 42.059 -0.443 0.000 0.890 467 L HN 0.046 nan 8.230 nan 0.000 0.434 468 L N 0.011 121.090 121.223 -0.240 0.000 2.046 468 L HA -0.239 4.101 4.340 0.000 0.000 0.208 468 L C 2.623 179.311 176.870 -0.303 0.000 1.077 468 L CA 2.262 56.915 54.840 -0.311 0.000 0.747 468 L CB -1.003 40.806 42.059 -0.416 0.000 0.896 468 L HN 0.499 nan 8.230 nan 0.000 0.432 469 K N -0.867 119.455 120.400 -0.130 0.000 2.063 469 K HA -0.214 4.106 4.320 0.000 0.000 0.208 469 K C 1.836 178.387 176.600 -0.081 0.000 1.048 469 K CA 1.656 57.934 56.287 -0.015 0.000 0.928 469 K CB -0.086 32.445 32.500 0.053 0.000 0.713 469 K HN 0.374 nan 8.250 nan 0.000 0.442 470 E N 1.005 121.146 120.200 -0.100 0.000 2.047 470 E HA -0.153 4.198 4.350 0.000 0.000 0.191 470 E C 2.252 178.786 176.600 -0.111 0.000 0.987 470 E CA 1.015 57.361 56.400 -0.090 0.000 0.799 470 E CB -0.267 29.386 29.700 -0.079 0.000 0.752 470 E HN 0.383 nan 8.360 nan 0.000 0.449 471 L N 1.113 122.261 121.223 -0.125 0.000 2.042 471 L HA -0.179 4.161 4.340 0.000 0.000 0.210 471 L C 2.743 179.418 176.870 -0.325 0.000 1.076 471 L CA 1.409 56.199 54.840 -0.083 0.000 0.749 471 L CB -0.607 41.472 42.059 0.034 0.000 0.893 471 L HN 0.121 nan 8.230 nan 0.000 0.432 472 S N 0.016 115.363 115.700 -0.587 0.000 2.399 472 S HA -0.191 4.279 4.470 0.000 0.000 0.231 472 S C 1.754 176.021 174.600 -0.554 0.000 1.022 472 S CA 1.893 59.457 58.200 -1.060 0.000 0.983 472 S CB -0.191 62.751 63.200 -0.431 0.000 0.803 472 S HN 0.425 nan 8.310 nan 0.000 0.480 473 N N 0.595 119.134 118.700 -0.267 0.000 2.336 473 N HA 0.298 5.038 4.740 0.000 0.000 0.177 473 N C 1.603 177.056 175.510 -0.095 0.000 1.018 473 N CA 0.993 53.958 53.050 -0.143 0.000 0.878 473 N CB -0.236 38.205 38.487 -0.077 0.000 0.997 473 N HN 0.433 nan 8.380 nan 0.000 0.433 474 I N 0.216 120.739 120.570 -0.078 0.000 2.264 474 I HA -0.236 3.934 4.170 0.000 0.000 0.248 474 I C 1.292 177.415 176.117 0.009 0.000 1.111 474 I CA 1.110 62.397 61.300 -0.021 0.000 1.382 474 I CB -0.113 37.889 38.000 0.002 0.000 1.060 474 I HN 0.149 nan 8.210 nan 0.000 0.418 475 L N -0.109 121.117 121.223 0.005 0.000 2.590 475 L HA 0.292 4.632 4.340 0.000 0.000 0.227 475 L C 1.197 178.144 176.870 0.129 0.000 1.099 475 L CA 0.307 55.229 54.840 0.136 0.000 0.872 475 L CB -0.096 42.190 42.059 0.379 0.000 1.088 475 L HN 0.408 nan 8.230 nan 0.000 0.479 476 G N 1.717 110.489 108.800 -0.047 0.000 2.326 476 G HA2 -0.290 3.670 3.960 0.000 0.000 0.286 476 G HA3 -0.290 3.670 3.960 0.000 0.000 0.286 476 G C -0.229 174.741 174.900 0.117 0.000 1.096 476 G CA 0.217 45.317 45.100 -0.001 0.000 1.003 476 G HN 0.329 nan 8.290 nan 0.000 0.503 477 F N -1.664 118.364 119.950 0.130 0.000 2.561 477 F HA 0.874 5.401 4.527 0.001 0.000 0.321 477 F C 0.017 175.911 175.800 0.156 0.000 1.065 477 F CA -2.255 55.825 58.000 0.132 0.000 0.934 477 F CB 1.262 40.328 39.000 0.111 0.000 1.215 477 F HN 0.069 nan 8.300 nan 0.000 0.471 478 L N 2.219 123.634 121.223 0.320 0.000 2.416 478 L HA 0.544 4.884 4.340 0.000 0.000 0.262 478 L C -0.982 176.092 176.870 0.340 0.000 1.093 478 L CA -1.133 53.812 54.840 0.175 0.000 0.801 478 L CB 1.699 43.786 42.059 0.046 0.000 1.191 478 L HN 0.897 nan 8.230 nan 0.000 0.459 479 Y N -1.282 119.115 120.300 0.162 0.000 2.581 479 Y HA 0.549 5.099 4.550 0.000 0.000 0.337 479 Y C -1.404 174.547 175.900 0.084 0.000 1.108 479 Y CA -1.536 56.646 58.100 0.136 0.000 1.033 479 Y CB 1.252 39.846 38.460 0.224 0.000 1.318 479 Y HN 0.371 nan 8.280 nan 0.000 0.459 480 D N 1.765 122.279 120.400 0.190 0.000 2.408 480 D HA 0.438 5.078 4.640 0.000 0.000 0.243 480 D C -1.352 175.062 176.300 0.189 0.000 1.075 480 D CA -0.433 53.648 54.000 0.134 0.000 0.832 480 D CB 2.206 43.052 40.800 0.077 0.000 1.162 480 D HN 0.557 nan 8.370 nan 0.000 0.515 481 V N 5.242 125.300 119.914 0.239 0.000 2.432 481 V HA 0.287 4.407 4.120 0.000 0.000 0.271 481 V C 0.232 176.428 176.094 0.170 0.000 1.046 481 V CA -0.290 62.121 62.300 0.185 0.000 0.945 481 V CB 0.863 32.809 31.823 0.206 0.000 0.992 481 V HN 0.347 nan 8.190 nan 0.000 0.471 482 K N 5.679 126.115 120.400 0.060 0.000 2.358 482 K HA 0.526 4.846 4.320 0.000 0.000 0.260 482 K C -0.647 175.938 176.600 -0.024 0.000 0.956 482 K CA -0.595 55.726 56.287 0.057 0.000 0.834 482 K CB 2.184 34.705 32.500 0.035 0.000 1.102 482 K HN 0.506 nan 8.250 nan 0.000 0.431 483 L N 2.092 123.317 121.223 0.003 0.000 2.455 483 L HA 0.088 4.428 4.340 0.000 0.000 0.272 483 L C 0.820 177.657 176.870 -0.055 0.000 1.174 483 L CA -0.513 54.285 54.840 -0.070 0.000 0.869 483 L CB 0.665 42.716 42.059 -0.013 0.000 1.130 483 L HN 0.249 nan 8.230 nan 0.000 0.474 484 V N 7.438 127.290 119.914 -0.104 0.000 2.509 484 V HA -0.020 4.100 4.120 0.000 0.000 0.297 484 V C -1.093 174.972 176.094 -0.048 0.000 1.014 484 V CA -0.780 61.470 62.300 -0.084 0.000 1.127 484 V CB 1.072 32.820 31.823 -0.126 0.000 0.925 484 V HN 0.674 nan 8.190 nan 0.000 0.480 485 P HA -0.136 nan 4.420 nan 0.000 0.215 485 P C 1.041 178.340 177.300 -0.001 0.000 1.153 485 P CA 1.512 64.612 63.100 0.000 0.000 0.853 485 P CB 0.054 31.758 31.700 0.008 0.000 0.788 486 D N -1.355 119.042 120.400 -0.006 0.000 2.349 486 D HA 0.041 4.681 4.640 0.000 0.000 0.224 486 D C 1.242 177.536 176.300 -0.010 0.000 1.029 486 D CA 0.675 54.676 54.000 0.002 0.000 0.879 486 D CB -1.167 39.641 40.800 0.014 0.000 0.906 486 D HN 0.188 nan 8.370 nan 0.000 0.528 487 G N 0.478 109.254 108.800 -0.041 0.000 2.273 487 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 487 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 487 G C -0.083 174.764 174.900 -0.088 0.000 1.047 487 G CA 0.513 45.568 45.100 -0.074 0.000 0.869 487 G HN 0.507 nan 8.290 nan 0.000 0.502 488 K N -1.788 118.560 120.400 -0.088 0.000 2.385 488 K HA 0.565 4.885 4.320 0.000 0.000 0.248 488 K C 0.610 177.153 176.600 -0.095 0.000 0.955 488 K CA -1.114 55.158 56.287 -0.024 0.000 0.816 488 K CB 1.309 33.847 32.500 0.063 0.000 1.250 488 K HN 0.001 nan 8.250 nan 0.000 0.434 489 Y N 0.647 120.970 120.300 0.039 0.000 2.130 489 Y HA 0.033 4.584 4.550 0.000 0.000 0.287 489 Y C 1.203 177.157 175.900 0.090 0.000 1.124 489 Y CA 1.239 59.363 58.100 0.040 0.000 1.118 489 Y CB 0.401 38.885 38.460 0.040 0.000 0.994 489 Y HN 0.775 nan 8.280 nan 0.000 0.497 490 G N -0.868 108.126 108.800 0.324 0.000 2.196 490 G HA2 0.474 4.435 3.960 0.000 0.000 0.215 490 G HA3 0.474 4.435 3.960 0.000 0.000 0.215 490 G C -1.705 173.478 174.900 0.472 0.000 1.640 490 G CA -0.514 44.807 45.100 0.369 0.000 0.946 490 G HN 0.431 nan 8.290 nan 0.000 0.710 491 A N 1.962 124.973 122.820 0.319 0.000 2.532 491 A HA 0.996 5.317 4.320 0.000 0.000 0.290 491 A C -0.189 177.138 177.584 -0.428 0.000 1.143 491 A CA -0.324 51.720 52.037 0.011 0.000 0.728 491 A CB 1.787 20.783 19.000 -0.006 0.000 1.317 491 A HN 1.623 nan 8.150 nan 0.000 0.414 492 Q N 0.668 119.908 119.800 -0.933 0.000 2.306 492 Q HA 0.547 4.887 4.340 0.000 0.000 0.265 492 Q C -0.429 175.292 176.000 -0.466 0.000 1.022 492 Q CA -0.936 54.258 55.803 -1.015 0.000 0.853 492 Q CB 1.374 29.125 28.738 -1.645 0.000 1.327 492 Q HN 0.796 nan 8.270 nan 0.000 0.449 493 N N 1.476 119.989 118.700 -0.310 0.000 2.374 493 N HA 0.030 4.770 4.740 0.000 0.000 0.284 493 N C -0.169 175.251 175.510 -0.151 0.000 1.280 493 N CA -0.293 52.656 53.050 -0.167 0.000 0.963 493 N CB 0.170 38.602 38.487 -0.092 0.000 1.141 493 N HN 0.591 nan 8.380 nan 0.000 0.565 494 D N -1.067 119.282 120.400 -0.085 0.000 2.378 494 D HA -0.045 4.596 4.640 0.000 0.000 0.222 494 D C 0.396 176.665 176.300 -0.052 0.000 0.980 494 D CA 0.909 54.871 54.000 -0.064 0.000 0.907 494 D CB -0.029 40.752 40.800 -0.033 0.000 0.899 494 D HN 0.571 nan 8.370 nan 0.000 0.527 495 K N -0.465 119.903 120.400 -0.054 0.000 2.387 495 K HA 0.223 4.543 4.320 0.000 0.000 0.198 495 K C 1.034 177.615 176.600 -0.031 0.000 1.022 495 K CA 0.248 56.516 56.287 -0.031 0.000 1.128 495 K CB 0.854 33.343 32.500 -0.017 0.000 0.853 495 K HN 0.018 nan 8.250 nan 0.000 0.523 496 G N 2.274 111.027 108.800 -0.078 0.000 2.160 496 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 496 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 496 G C -0.529 174.339 174.900 -0.053 0.000 1.008 496 G CA 0.055 45.111 45.100 -0.073 0.000 0.724 496 G HN 0.416 nan 8.290 nan 0.000 0.514 497 E N -0.857 119.285 120.200 -0.098 0.000 2.197 497 E HA 0.490 4.841 4.350 0.000 0.000 0.281 497 E C -0.139 176.411 176.600 -0.082 0.000 0.995 497 E CA -0.775 55.621 56.400 -0.006 0.000 0.808 497 E CB 0.885 30.590 29.700 0.009 0.000 1.093 497 E HN 0.379 nan 8.360 nan 0.000 0.394 498 W N 2.350 123.657 121.300 0.011 0.000 2.415 498 W HA 0.216 4.876 4.660 0.000 0.000 0.355 498 W C 0.608 177.134 176.519 0.011 0.000 1.161 498 W CA -0.248 57.105 57.345 0.014 0.000 1.315 498 W CB 0.746 30.210 29.460 0.007 0.000 1.261 498 W HN 0.564 nan 8.180 nan 0.000 0.636 499 N N -0.079 118.789 118.700 0.280 0.000 3.294 499 N HA 0.770 5.510 4.740 0.000 0.000 0.355 499 N C 0.442 176.051 175.510 0.164 0.000 1.497 499 N CA -0.083 53.067 53.050 0.167 0.000 0.707 499 N CB -0.350 38.200 38.487 0.105 0.000 1.732 499 N HN 0.725 nan 8.380 nan 0.000 0.640 500 G N -0.343 108.512 108.800 0.092 0.000 2.601 500 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 500 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 500 G C 0.642 175.546 174.900 0.007 0.000 1.289 500 G CA 0.626 45.754 45.100 0.047 0.000 0.920 500 G HN 0.671 nan 8.290 nan 0.000 0.571 501 M N -0.395 119.184 119.600 -0.036 0.000 2.279 501 M HA -0.097 4.383 4.480 0.000 0.000 0.264 501 M C 2.737 178.988 176.300 -0.082 0.000 1.062 501 M CA 1.798 57.054 55.300 -0.074 0.000 1.099 501 M CB -0.493 32.046 32.600 -0.101 0.000 1.394 501 M HN 0.383 nan 8.290 nan 0.000 0.426 502 V N 0.479 120.363 119.914 -0.050 0.000 2.287 502 V HA -0.288 3.832 4.120 0.000 0.000 0.248 502 V C 2.381 178.379 176.094 -0.159 0.000 1.053 502 V CA 2.036 64.236 62.300 -0.166 0.000 1.027 502 V CB -0.754 30.937 31.823 -0.221 0.000 0.646 502 V HN 0.391 nan 8.190 nan 0.000 0.447 503 K N 0.344 120.733 120.400 -0.018 0.000 2.057 503 K HA -0.178 4.142 4.320 0.000 0.000 0.207 503 K C 2.074 178.643 176.600 -0.051 0.000 1.049 503 K CA 1.461 57.752 56.287 0.007 0.000 0.931 503 K CB -0.363 32.185 32.500 0.079 0.000 0.714 503 K HN 0.404 nan 8.250 nan 0.000 0.440 504 E N 0.547 120.710 120.200 -0.062 0.000 2.085 504 E HA -0.182 4.168 4.350 0.000 0.000 0.194 504 E C 2.096 178.619 176.600 -0.128 0.000 0.994 504 E CA 1.258 57.613 56.400 -0.076 0.000 0.801 504 E CB -0.313 29.343 29.700 -0.072 0.000 0.743 504 E HN 0.358 nan 8.360 nan 0.000 0.453 505 L N 0.282 121.396 121.223 -0.182 0.000 2.005 505 L HA -0.140 4.200 4.340 0.000 0.000 0.207 505 L C 2.622 179.276 176.870 -0.361 0.000 1.072 505 L CA 0.913 55.591 54.840 -0.270 0.000 0.744 505 L CB -0.507 41.377 42.059 -0.292 0.000 0.895 505 L HN 0.062 nan 8.230 nan 0.000 0.433 506 I N 0.148 120.546 120.570 -0.287 0.000 2.194 506 I HA -0.322 3.848 4.170 0.000 0.000 0.246 506 I C 1.330 177.321 176.117 -0.210 0.000 1.093 506 I CA 1.355 62.504 61.300 -0.252 0.000 1.355 506 I CB -0.380 37.526 38.000 -0.157 0.000 1.046 506 I HN 0.269 nan 8.210 nan 0.000 0.413 507 D N -0.328 119.997 120.400 -0.125 0.000 2.324 507 D HA -0.017 4.623 4.640 0.000 0.000 0.235 507 D C 0.352 176.680 176.300 0.047 0.000 1.095 507 D CA 0.256 54.246 54.000 -0.015 0.000 0.871 507 D CB -0.409 40.392 40.800 0.002 0.000 0.906 507 D HN 0.299 nan 8.370 nan 0.000 0.522 508 H N -0.324 118.724 119.070 -0.037 0.000 2.529 508 H HA -0.205 4.351 4.556 0.000 0.000 0.319 508 H C 1.001 176.309 175.328 -0.033 0.000 1.072 508 H CA 0.521 56.546 56.048 -0.038 0.000 1.126 508 H CB -0.983 28.761 29.762 -0.029 0.000 1.474 508 H HN 0.360 nan 8.280 nan 0.000 0.406 509 R N -0.275 120.235 120.500 0.017 0.000 2.297 509 R HA 0.365 4.705 4.340 0.000 0.000 0.197 509 R C 0.861 177.152 176.300 -0.015 0.000 0.943 509 R CA 0.734 56.840 56.100 0.009 0.000 1.038 509 R CB 0.863 31.164 30.300 0.001 0.000 0.957 509 R HN 0.271 nan 8.270 nan 0.000 0.484 510 A N 0.030 122.823 122.820 -0.045 0.000 2.475 510 A HA 0.306 4.626 4.320 0.000 0.000 0.301 510 A C -0.524 177.010 177.584 -0.084 0.000 1.059 510 A CA -0.846 51.149 52.037 -0.071 0.000 0.710 510 A CB 1.546 20.487 19.000 -0.098 0.000 1.288 510 A HN -0.045 nan 8.150 nan 0.000 0.408 511 D N 0.354 120.691 120.400 -0.105 0.000 2.216 511 D HA 0.147 4.788 4.640 0.000 0.000 0.208 511 D C 0.181 176.363 176.300 -0.197 0.000 0.960 511 D CA 1.330 55.247 54.000 -0.138 0.000 0.861 511 D CB 0.257 40.930 40.800 -0.212 0.000 0.985 511 D HN 0.441 nan 8.370 nan 0.000 0.493 512 L N -0.208 120.886 121.223 -0.215 0.000 2.424 512 L HA 0.582 4.922 4.340 0.000 0.000 0.258 512 L C -1.082 175.688 176.870 -0.167 0.000 0.995 512 L CA -1.093 53.621 54.840 -0.210 0.000 0.821 512 L CB 2.503 44.397 42.059 -0.276 0.000 1.383 512 L HN -0.244 nan 8.230 nan 0.000 0.410 513 A N 2.060 124.796 122.820 -0.140 0.000 2.273 513 A HA 0.746 5.066 4.320 0.000 0.000 0.315 513 A C -0.878 176.666 177.584 -0.067 0.000 1.256 513 A CA -0.442 51.528 52.037 -0.112 0.000 0.851 513 A CB 1.054 19.989 19.000 -0.108 0.000 1.172 513 A HN 0.352 nan 8.150 nan 0.000 0.508 514 V N 2.130 121.989 119.914 -0.091 0.000 2.349 514 V HA 0.783 4.903 4.120 0.000 0.000 0.284 514 V C 0.248 176.291 176.094 -0.084 0.000 1.014 514 V CA 0.431 62.687 62.300 -0.073 0.000 0.826 514 V CB 0.443 32.180 31.823 -0.143 0.000 1.009 514 V HN 1.472 nan 8.190 nan 0.000 0.431 515 A N 6.387 129.200 122.820 -0.010 0.000 2.540 515 A HA 0.842 5.162 4.320 0.000 0.000 0.291 515 A C -3.103 174.420 177.584 -0.102 0.000 1.083 515 A CA -0.991 51.000 52.037 -0.077 0.000 0.650 515 A CB 1.602 20.531 19.000 -0.119 0.000 1.292 515 A HN 0.431 nan 8.150 nan 0.000 0.435 516 P HA 0.335 nan 4.420 nan 0.000 0.237 516 P C -0.948 175.773 177.300 -0.964 0.000 1.788 516 P CA 0.252 62.565 63.100 -1.312 0.000 1.061 516 P CB -0.293 30.244 31.700 -1.939 0.000 1.967 517 L N 2.619 123.613 121.223 -0.381 0.000 2.287 517 L HA 0.419 4.759 4.340 0.000 0.000 0.287 517 L C -0.054 176.870 176.870 0.090 0.000 1.022 517 L CA -0.082 54.767 54.840 0.014 0.000 0.814 517 L CB 1.492 43.673 42.059 0.205 0.000 1.217 517 L HN -0.040 nan 8.230 nan 0.000 0.420 518 T N 6.310 120.902 114.554 0.064 0.000 2.814 518 T HA 0.393 4.743 4.350 0.000 0.000 0.297 518 T C 0.442 174.935 174.700 -0.346 0.000 0.956 518 T CA 0.030 62.105 62.100 -0.043 0.000 1.123 518 T CB 0.025 68.856 68.868 -0.062 0.000 0.902 518 T HN 0.418 nan 8.240 nan 0.000 0.528 519 I N 4.506 124.665 120.570 -0.685 0.000 2.517 519 I HA 0.214 4.385 4.170 0.000 0.000 0.285 519 I C 1.052 176.745 176.117 -0.705 0.000 1.106 519 I CA 0.068 60.583 61.300 -1.308 0.000 1.402 519 I CB 0.165 37.552 38.000 -1.021 0.000 1.399 519 I HN 0.702 nan 8.210 nan 0.000 0.535 520 T N 1.596 115.844 114.554 -0.511 0.000 2.903 520 T HA 0.364 4.714 4.350 0.000 0.000 0.299 520 T C 0.687 175.320 174.700 -0.112 0.000 1.093 520 T CA -0.677 61.261 62.100 -0.270 0.000 1.002 520 T CB 1.089 69.926 68.868 -0.052 0.000 1.127 520 T HN 0.319 nan 8.240 nan 0.000 0.488 521 Y N 1.137 121.446 120.300 0.015 0.000 2.207 521 Y HA -0.083 4.467 4.550 0.001 0.000 0.287 521 Y C 2.783 178.745 175.900 0.102 0.000 1.156 521 Y CA 1.397 59.527 58.100 0.049 0.000 1.182 521 Y CB -0.911 37.565 38.460 0.027 0.000 0.979 521 Y HN 0.566 nan 8.280 nan 0.000 0.521 522 V N 0.500 120.584 119.914 0.284 0.000 2.295 522 V HA -0.298 3.823 4.120 0.000 0.000 0.246 522 V C 2.264 178.576 176.094 0.363 0.000 1.049 522 V CA 2.023 64.512 62.300 0.316 0.000 1.024 522 V CB -0.217 31.787 31.823 0.302 0.000 0.648 522 V HN 0.355 nan 8.190 nan 0.000 0.447 523 R N -0.364 120.303 120.500 0.277 0.000 2.115 523 R HA -0.086 4.255 4.340 0.000 0.000 0.230 523 R C 2.167 178.480 176.300 0.022 0.000 1.111 523 R CA 1.559 57.663 56.100 0.007 0.000 0.976 523 R CB -0.267 30.114 30.300 0.134 0.000 0.870 523 R HN 0.625 nan 8.270 nan 0.000 0.445 524 E N 0.578 120.900 120.200 0.203 0.000 2.401 524 E HA -0.164 4.186 4.350 0.000 0.000 0.199 524 E C 1.374 178.026 176.600 0.088 0.000 1.023 524 E CA 0.772 57.271 56.400 0.165 0.000 0.859 524 E CB 0.127 29.964 29.700 0.228 0.000 0.780 524 E HN 0.274 nan 8.360 nan 0.000 0.523 525 K N -0.004 120.456 120.400 0.101 0.000 2.147 525 K HA -0.122 4.198 4.320 0.000 0.000 0.205 525 K C 1.982 178.595 176.600 0.021 0.000 1.049 525 K CA 1.550 57.893 56.287 0.092 0.000 0.936 525 K CB 0.236 32.840 32.500 0.172 0.000 0.722 525 K HN 0.154 nan 8.250 nan 0.000 0.446 526 V N -2.296 117.565 119.914 -0.089 0.000 3.497 526 V HA 0.289 4.410 4.120 0.000 0.000 0.272 526 V C 0.471 176.404 176.094 -0.268 0.000 1.474 526 V CA -0.475 61.711 62.300 -0.191 0.000 1.025 526 V CB -0.242 31.383 31.823 -0.330 0.000 0.820 526 V HN 0.171 nan 8.190 nan 0.000 0.437 527 I N -2.896 117.492 120.570 -0.304 0.000 3.174 527 I HA 0.785 4.956 4.170 0.000 0.000 0.313 527 I C -1.412 174.518 176.117 -0.312 0.000 1.155 527 I CA -0.785 60.298 61.300 -0.360 0.000 0.977 527 I CB 2.078 39.754 38.000 -0.539 0.000 1.248 527 I HN -0.204 nan 8.210 nan 0.000 0.453 528 D N 1.246 121.452 120.400 -0.323 0.000 2.268 528 D HA 0.612 5.252 4.640 0.000 0.000 0.249 528 D C -1.382 174.681 176.300 -0.395 0.000 1.008 528 D CA 0.176 54.054 54.000 -0.203 0.000 0.939 528 D CB 1.846 42.589 40.800 -0.094 0.000 1.170 528 D HN 0.354 nan 8.370 nan 0.000 0.468 529 F N 0.077 120.014 119.950 -0.023 0.000 2.551 529 F HA 0.237 4.764 4.527 0.000 0.000 0.316 529 F C 0.987 176.799 175.800 0.020 0.000 1.089 529 F CA -1.000 56.997 58.000 -0.005 0.000 0.915 529 F CB 1.511 40.498 39.000 -0.022 0.000 1.186 529 F HN 0.139 nan 8.300 nan 0.000 0.456 530 S N 2.094 117.933 115.700 0.233 0.000 2.580 530 S HA 0.178 4.649 4.470 0.000 0.000 0.261 530 S C 0.177 174.879 174.600 0.170 0.000 1.366 530 S CA -0.854 57.457 58.200 0.186 0.000 0.996 530 S CB 0.430 63.754 63.200 0.206 0.000 0.902 530 S HN 0.440 nan 8.310 nan 0.000 0.566 531 K N 1.588 122.062 120.400 0.124 0.000 2.336 531 K HA 0.262 4.582 4.320 0.000 0.000 0.262 531 K C -2.328 174.326 176.600 0.089 0.000 0.992 531 K CA -1.596 54.738 56.287 0.079 0.000 0.927 531 K CB -0.579 31.961 32.500 0.066 0.000 0.956 531 K HN 0.540 nan 8.250 nan 0.000 0.495 532 P HA 0.078 nan 4.420 nan 0.000 0.275 532 P C 0.037 177.356 177.300 0.031 0.000 1.228 532 P CA -0.074 62.973 63.100 -0.088 0.000 0.786 532 P CB 0.170 31.751 31.700 -0.199 0.000 0.927 533 F N -0.245 119.759 119.950 0.089 0.000 2.704 533 F HA 0.549 5.076 4.527 0.000 0.000 0.304 533 F C 0.441 176.307 175.800 0.110 0.000 1.094 533 F CA -0.410 57.667 58.000 0.129 0.000 1.275 533 F CB 0.253 39.376 39.000 0.205 0.000 1.073 533 F HN 0.102 nan 8.300 nan 0.000 0.586 534 M N 1.521 120.976 119.600 -0.241 0.000 2.465 534 M HA 0.463 4.943 4.480 0.000 0.000 0.284 534 M C -1.306 174.757 176.300 -0.395 0.000 1.212 534 M CA -0.421 54.752 55.300 -0.211 0.000 0.910 534 M CB 2.270 34.789 32.600 -0.136 0.000 1.725 534 M HN 0.167 nan 8.290 nan 0.000 0.477 535 T N 1.762 116.119 114.554 -0.329 0.000 2.942 535 T HA 0.913 5.263 4.350 0.000 0.000 0.289 535 T C -0.733 173.729 174.700 -0.397 0.000 1.044 535 T CA -0.701 61.176 62.100 -0.372 0.000 1.023 535 T CB 1.816 70.535 68.868 -0.247 0.000 1.123 535 T HN 0.927 nan 8.240 nan 0.000 0.512 536 L N -2.133 118.848 121.223 -0.403 0.000 2.999 536 L HA 0.969 5.309 4.340 0.000 0.000 0.274 536 L C -0.630 176.060 176.870 -0.300 0.000 1.044 536 L CA -0.833 53.785 54.840 -0.370 0.000 0.943 536 L CB 1.277 43.003 42.059 -0.556 0.000 1.522 536 L HN 1.132 nan 8.230 nan 0.000 0.400 537 G N 0.114 108.769 108.800 -0.240 0.000 2.690 537 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 537 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 537 G C -1.251 173.516 174.900 -0.223 0.000 1.403 537 G CA -1.036 43.919 45.100 -0.242 0.000 0.864 537 G HN 0.776 nan 8.290 nan 0.000 0.480 538 I N 1.529 121.920 120.570 -0.298 0.000 2.668 538 I HA 0.270 4.441 4.170 0.000 0.000 0.285 538 I C 0.848 176.855 176.117 -0.183 0.000 1.168 538 I CA 0.676 61.818 61.300 -0.264 0.000 1.424 538 I CB 1.104 38.829 38.000 -0.458 0.000 1.377 538 I HN 0.395 nan 8.210 nan 0.000 0.560 539 S N 5.963 121.608 115.700 -0.092 0.000 2.911 539 S HA 0.694 5.165 4.470 0.000 0.000 0.319 539 S C -0.690 173.898 174.600 -0.019 0.000 1.154 539 S CA -0.684 57.484 58.200 -0.053 0.000 0.857 539 S CB 1.129 64.310 63.200 -0.033 0.000 1.279 539 S HN 0.358 nan 8.310 nan 0.000 0.593 540 I N 2.157 122.723 120.570 -0.007 0.000 2.359 540 I HA 0.453 4.623 4.170 0.000 0.000 0.294 540 I C -0.803 175.342 176.117 0.046 0.000 0.987 540 I CA -0.497 60.801 61.300 -0.004 0.000 1.225 540 I CB 1.570 39.548 38.000 -0.038 0.000 1.366 540 I HN 0.372 nan 8.210 nan 0.000 0.466 541 L N 8.163 129.425 121.223 0.064 0.000 2.255 541 L HA 0.479 4.819 4.340 0.000 0.000 0.289 541 L C -1.172 175.812 176.870 0.191 0.000 1.046 541 L CA 0.189 55.100 54.840 0.117 0.000 0.816 541 L CB 0.129 42.264 42.059 0.125 0.000 1.197 541 L HN 0.483 nan 8.230 nan 0.000 0.427 542 Y N 4.271 124.580 120.300 0.016 0.000 2.889 542 Y HA 0.619 5.169 4.550 0.001 0.000 0.317 542 Y C -0.877 175.038 175.900 0.025 0.000 1.414 542 Y CA -1.571 56.538 58.100 0.014 0.000 1.091 542 Y CB 1.291 39.745 38.460 -0.010 0.000 1.358 542 Y HN 0.673 nan 8.280 nan 0.000 0.487 543 R N 2.021 122.118 120.500 -0.672 0.000 2.486 543 R HA 0.537 4.877 4.340 0.000 0.000 0.286 543 R C -0.960 175.119 176.300 -0.368 0.000 0.999 543 R CA -1.005 54.810 56.100 -0.475 0.000 0.993 543 R CB 1.385 31.389 30.300 -0.493 0.000 1.084 543 R HN 0.455 nan 8.270 nan 0.000 0.487 544 K N 0.620 120.909 120.400 -0.185 0.000 2.319 544 K HA 0.157 4.478 4.320 0.000 0.000 0.265 544 K C 0.448 176.978 176.600 -0.116 0.000 1.000 544 K CA 1.138 57.357 56.287 -0.113 0.000 0.943 544 K CB 0.637 33.098 32.500 -0.065 0.000 0.950 544 K HN 0.925 nan 8.250 nan 0.000 0.485 545 G N 1.574 110.331 108.800 -0.072 0.000 2.248 545 G HA2 -0.234 3.727 3.960 0.000 0.000 0.263 545 G HA3 -0.234 3.727 3.960 0.000 0.000 0.263 545 G C 0.006 174.878 174.900 -0.046 0.000 1.082 545 G CA 0.441 45.512 45.100 -0.050 0.000 0.863 545 G HN 0.714 nan 8.290 nan 0.000 0.495 668 I N 2.668 123.290 120.570 0.087 0.000 2.578 668 I HA 0.047 4.217 4.170 0.000 0.000 0.286 668 I C 1.001 177.160 176.117 0.070 0.000 1.126 668 I CA 0.991 62.339 61.300 0.081 0.000 1.380 668 I CB 0.612 38.686 38.000 0.122 0.000 1.408 668 I HN 0.055 nan 8.210 nan 0.000 0.532 669 D N 2.885 123.304 120.400 0.032 0.000 2.469 669 D HA 0.179 4.819 4.640 0.000 0.000 0.213 669 D C -0.015 176.293 176.300 0.014 0.000 1.135 669 D CA 0.290 54.306 54.000 0.026 0.000 0.834 669 D CB 0.555 41.366 40.800 0.018 0.000 1.009 669 D HN 0.533 nan 8.370 nan 0.000 0.507 670 S N -2.050 113.650 115.700 -0.001 0.000 2.655 670 S HA 0.599 5.070 4.470 0.000 0.000 0.266 670 S C 0.963 175.543 174.600 -0.034 0.000 1.149 670 S CA -0.246 57.951 58.200 -0.005 0.000 0.818 670 S CB 0.621 63.824 63.200 0.005 0.000 1.130 670 S HN -0.105 nan 8.310 nan 0.000 0.476 671 A N 0.986 123.808 122.820 0.004 0.000 1.858 671 A HA -0.038 4.283 4.320 0.000 0.000 0.216 671 A C 1.641 179.206 177.584 -0.031 0.000 1.190 671 A CA 2.303 54.350 52.037 0.017 0.000 0.617 671 A CB -1.552 17.591 19.000 0.238 0.000 0.827 671 A HN 0.829 nan 8.150 nan 0.000 0.443 672 D N 0.128 120.523 120.400 -0.008 0.000 2.123 672 D HA -0.127 4.513 4.640 0.000 0.000 0.196 672 D C 1.354 177.619 176.300 -0.058 0.000 0.992 672 D CA 1.451 55.431 54.000 -0.034 0.000 0.833 672 D CB -0.380 40.404 40.800 -0.027 0.000 0.954 672 D HN 0.388 nan 8.370 nan 0.000 0.455 673 D N -0.488 119.877 120.400 -0.058 0.000 2.178 673 D HA -0.100 4.540 4.640 0.000 0.000 0.201 673 D C 1.977 178.207 176.300 -0.116 0.000 0.980 673 D CA 0.283 54.245 54.000 -0.064 0.000 0.842 673 D CB -0.083 40.692 40.800 -0.042 0.000 0.948 673 D HN 0.144 nan 8.370 nan 0.000 0.472 674 L N 0.428 121.535 121.223 -0.194 0.000 2.127 674 L HA 0.140 4.480 4.340 0.000 0.000 0.203 674 L C 2.112 178.767 176.870 -0.359 0.000 1.080 674 L CA 1.116 55.754 54.840 -0.336 0.000 0.768 674 L CB -0.737 40.999 42.059 -0.539 0.000 0.924 674 L HN -0.053 nan 8.230 nan 0.000 0.444 675 A N -1.048 121.585 122.820 -0.311 0.000 1.972 675 A HA -0.230 4.090 4.320 0.000 0.000 0.219 675 A C 2.402 179.939 177.584 -0.079 0.000 1.169 675 A CA 1.761 53.686 52.037 -0.186 0.000 0.635 675 A CB -0.479 18.476 19.000 -0.076 0.000 0.810 675 A HN 0.397 nan 8.150 nan 0.000 0.446 676 K N -0.535 119.820 120.400 -0.074 0.000 2.228 676 K HA -0.085 4.236 4.320 0.000 0.000 0.202 676 K C 1.122 177.703 176.600 -0.031 0.000 1.051 676 K CA 1.012 57.276 56.287 -0.037 0.000 0.960 676 K CB -0.001 32.480 32.500 -0.032 0.000 0.743 676 K HN 0.819 nan 8.250 nan 0.000 0.458 677 Q N -1.878 117.893 119.800 -0.049 0.000 2.298 677 Q HA 0.247 4.587 4.340 0.000 0.000 0.181 677 Q C 0.590 176.569 176.000 -0.034 0.000 1.004 677 Q CA -0.218 55.566 55.803 -0.032 0.000 1.050 677 Q CB 0.568 29.286 28.738 -0.033 0.000 1.254 677 Q HN -0.195 nan 8.270 nan 0.000 0.531 678 T N -2.018 112.528 114.554 -0.013 0.000 3.177 678 T HA 0.146 4.497 4.350 0.000 0.000 0.262 678 T C 1.062 175.783 174.700 0.034 0.000 0.959 678 T CA 0.147 62.254 62.100 0.013 0.000 0.996 678 T CB 0.102 68.991 68.868 0.035 0.000 1.185 678 T HN 0.499 nan 8.240 nan 0.000 0.486 679 K N 1.509 121.929 120.400 0.035 0.000 2.057 679 K HA 0.099 4.419 4.320 0.000 0.000 0.206 679 K C 0.499 177.140 176.600 0.069 0.000 1.050 679 K CA 0.932 57.252 56.287 0.056 0.000 0.935 679 K CB -0.312 32.223 32.500 0.057 0.000 0.715 679 K HN 0.345 nan 8.250 nan 0.000 0.439 680 I N 2.795 123.388 120.570 0.037 0.000 2.337 680 I HA 0.037 4.208 4.170 0.000 0.000 0.291 680 I C 0.232 176.366 176.117 0.028 0.000 1.046 680 I CA -0.263 61.050 61.300 0.021 0.000 1.324 680 I CB 0.775 38.710 38.000 -0.109 0.000 1.409 680 I HN 0.072 nan 8.210 nan 0.000 0.494 681 E N 5.980 126.256 120.200 0.127 0.000 2.373 681 E HA 0.304 4.654 4.350 0.000 0.000 0.263 681 E C -1.336 175.279 176.600 0.025 0.000 1.073 681 E CA -0.211 56.311 56.400 0.203 0.000 0.894 681 E CB 1.021 30.954 29.700 0.388 0.000 1.008 681 E HN 0.510 nan 8.360 nan 0.000 0.420 682 Y N -1.518 118.764 120.300 -0.029 0.000 2.544 682 Y HA 0.756 5.306 4.550 0.000 0.000 0.342 682 Y C -0.146 175.709 175.900 -0.075 0.000 1.062 682 Y CA -0.863 56.996 58.100 -0.403 0.000 1.023 682 Y CB 1.540 39.742 38.460 -0.431 0.000 1.308 682 Y HN 0.585 nan 8.280 nan 0.000 0.457 683 G N 0.217 108.987 108.800 -0.050 0.000 2.500 683 G HA2 0.766 4.727 3.960 0.000 0.000 0.299 683 G HA3 0.766 4.727 3.960 0.000 0.000 0.299 683 G C -1.966 173.015 174.900 0.134 0.000 1.242 683 G CA -0.425 44.757 45.100 0.136 0.000 0.859 683 G HN 1.330 nan 8.290 nan 0.000 0.481 684 A N -1.293 121.640 122.820 0.187 0.000 2.532 684 A HA 0.790 5.110 4.320 0.000 0.000 0.290 684 A C -0.533 177.169 177.584 0.197 0.000 1.143 684 A CA -0.480 51.664 52.037 0.178 0.000 0.728 684 A CB 1.232 20.340 19.000 0.180 0.000 1.317 684 A HN 1.524 nan 8.150 nan 0.000 0.414 685 V N 1.772 121.789 119.914 0.170 0.000 2.540 685 V HA 0.071 4.192 4.120 0.000 0.000 0.297 685 V C 1.143 177.342 176.094 0.175 0.000 1.024 685 V CA 0.286 62.685 62.300 0.167 0.000 1.105 685 V CB 0.082 32.002 31.823 0.163 0.000 0.938 685 V HN 0.828 nan 8.190 nan 0.000 0.482 686 R N 4.341 124.941 120.500 0.165 0.000 2.484 686 R HA 0.037 4.378 4.340 0.000 0.000 0.293 686 R C 0.209 176.609 176.300 0.167 0.000 1.023 686 R CA 0.204 56.403 56.100 0.163 0.000 1.037 686 R CB -0.075 30.300 30.300 0.126 0.000 0.951 686 R HN 0.891 nan 8.270 nan 0.000 0.418 687 D N 1.238 121.736 120.400 0.164 0.000 3.017 687 D HA -0.133 4.507 4.640 0.000 0.000 0.220 687 D C -0.153 176.268 176.300 0.201 0.000 1.141 687 D CA 1.582 55.675 54.000 0.156 0.000 0.848 687 D CB -1.205 39.677 40.800 0.136 0.000 1.102 687 D HN 0.761 nan 8.370 nan 0.000 0.427 688 G N -0.880 108.025 108.800 0.175 0.000 2.667 688 G HA2 0.501 4.461 3.960 0.000 0.000 0.310 688 G HA3 0.501 4.461 3.960 0.000 0.000 0.310 688 G C 1.058 176.008 174.900 0.083 0.000 1.259 688 G CA 0.152 45.323 45.100 0.119 0.000 1.019 688 G HN 0.119 nan 8.290 nan 0.000 0.496 689 S N -1.291 114.421 115.700 0.021 0.000 2.453 689 S HA -0.095 4.375 4.470 0.000 0.000 0.231 689 S C 1.992 176.633 174.600 0.069 0.000 1.005 689 S CA 1.808 60.036 58.200 0.046 0.000 0.949 689 S CB -0.326 62.876 63.200 0.002 0.000 0.774 689 S HN 0.434 nan 8.310 nan 0.000 0.510 690 T N 2.495 117.084 114.554 0.059 0.000 2.777 690 T HA 0.053 4.404 4.350 0.000 0.000 0.266 690 T C 1.712 176.607 174.700 0.326 0.000 1.040 690 T CA 1.425 63.612 62.100 0.147 0.000 1.141 690 T CB -0.384 68.548 68.868 0.106 0.000 0.868 690 T HN 0.429 nan 8.240 nan 0.000 0.444 691 M N 0.899 120.642 119.600 0.239 0.000 2.117 691 M HA -0.155 4.326 4.480 0.000 0.000 0.262 691 M C 2.149 178.477 176.300 0.048 0.000 1.065 691 M CA 1.616 57.068 55.300 0.254 0.000 1.114 691 M CB -0.543 32.197 32.600 0.233 0.000 1.361 691 M HN 0.175 nan 8.290 nan 0.000 0.408 692 T N 0.620 115.187 114.554 0.021 0.000 2.746 692 T HA -0.177 4.174 4.350 0.000 0.000 0.267 692 T C 1.316 175.964 174.700 -0.087 0.000 1.039 692 T CA 1.681 63.731 62.100 -0.084 0.000 1.142 692 T CB -0.580 68.287 68.868 -0.002 0.000 0.866 692 T HN 0.530 nan 8.240 nan 0.000 0.444 693 F N 1.111 120.979 119.950 -0.136 0.000 2.091 693 F HA -0.152 4.376 4.527 0.001 0.000 0.299 693 F C 1.709 177.308 175.800 -0.336 0.000 1.103 693 F CA 1.424 59.278 58.000 -0.242 0.000 1.228 693 F CB -0.461 38.352 39.000 -0.311 0.000 0.984 693 F HN 0.112 nan 8.300 nan 0.000 0.477 694 F N 0.738 120.679 119.950 -0.014 0.000 2.146 694 F HA -0.101 4.426 4.527 0.000 0.000 0.298 694 F C 2.528 178.066 175.800 -0.436 0.000 1.096 694 F CA 1.777 59.734 58.000 -0.071 0.000 1.275 694 F CB -0.788 38.383 39.000 0.284 0.000 1.008 694 F HN -0.114 nan 8.300 nan 0.000 0.480 695 K N 0.298 120.210 120.400 -0.813 0.000 2.103 695 K HA -0.180 4.140 4.320 0.000 0.000 0.207 695 K C 1.558 177.776 176.600 -0.636 0.000 1.048 695 K CA 1.233 56.638 56.287 -1.468 0.000 0.930 695 K CB 0.109 31.771 32.500 -1.396 0.000 0.716 695 K HN -0.014 nan 8.250 nan 0.000 0.444 696 K N 0.367 120.506 120.400 -0.436 0.000 2.393 696 K HA 0.090 4.411 4.320 0.000 0.000 0.193 696 K C 0.629 177.053 176.600 -0.293 0.000 1.026 696 K CA 0.072 56.181 56.287 -0.297 0.000 1.064 696 K CB 0.321 32.682 32.500 -0.232 0.000 0.833 696 K HN -0.031 nan 8.250 nan 0.000 0.521 697 S N 1.605 117.075 115.700 -0.384 0.000 2.560 697 S HA 0.034 4.504 4.470 0.000 0.000 0.284 697 S C 0.829 175.340 174.600 -0.149 0.000 1.327 697 S CA 0.035 58.018 58.200 -0.361 0.000 1.055 697 S CB 0.422 63.380 63.200 -0.403 0.000 0.868 697 S HN 0.074 nan 8.310 nan 0.000 0.506 698 K N 3.070 123.397 120.400 -0.121 0.000 2.373 698 K HA 0.188 4.509 4.320 0.000 0.000 0.202 698 K C -0.374 176.197 176.600 -0.047 0.000 1.025 698 K CA -0.215 56.036 56.287 -0.060 0.000 1.115 698 K CB 0.176 32.643 32.500 -0.055 0.000 0.858 698 K HN 0.469 nan 8.250 nan 0.000 0.525 699 I N 2.546 123.084 120.570 -0.054 0.000 2.396 699 I HA -0.054 4.117 4.170 0.000 0.000 0.289 699 I C 1.950 178.003 176.117 -0.107 0.000 1.056 699 I CA 0.059 61.299 61.300 -0.099 0.000 1.365 699 I CB 0.767 38.675 38.000 -0.155 0.000 1.407 699 I HN 0.080 nan 8.210 nan 0.000 0.509 700 S N 4.356 119.997 115.700 -0.099 0.000 2.372 700 S HA -0.244 4.227 4.470 0.000 0.000 0.227 700 S C 1.694 176.265 174.600 -0.048 0.000 1.044 700 S CA 2.119 60.288 58.200 -0.051 0.000 1.050 700 S CB -0.575 62.597 63.200 -0.046 0.000 0.901 700 S HN 0.703 nan 8.310 nan 0.000 0.447 701 T N 0.928 115.387 114.554 -0.158 0.000 2.746 701 T HA -0.028 4.322 4.350 0.000 0.000 0.267 701 T C 1.439 176.197 174.700 0.097 0.000 1.039 701 T CA 1.662 63.701 62.100 -0.101 0.000 1.142 701 T CB -0.504 68.243 68.868 -0.203 0.000 0.866 701 T HN 0.583 nan 8.240 nan 0.000 0.444 702 Y N 1.559 121.966 120.300 0.177 0.000 2.395 702 Y HA 0.112 4.663 4.550 0.000 0.000 0.293 702 Y C 2.352 178.481 175.900 0.382 0.000 1.123 702 Y CA -0.314 57.989 58.100 0.338 0.000 1.227 702 Y CB -0.694 37.830 38.460 0.107 0.000 1.012 702 Y HN 0.367 nan 8.280 nan 0.000 0.552 703 E N 0.481 120.887 120.200 0.343 0.000 2.077 703 E HA -0.235 4.115 4.350 0.000 0.000 0.193 703 E C 2.122 178.915 176.600 0.323 0.000 0.989 703 E CA 1.289 57.871 56.400 0.304 0.000 0.800 703 E CB -0.111 29.689 29.700 0.166 0.000 0.746 703 E HN 0.379 nan 8.360 nan 0.000 0.452 704 K N 0.757 121.308 120.400 0.250 0.000 2.057 704 K HA -0.155 4.165 4.320 0.000 0.000 0.207 704 K C 2.152 178.936 176.600 0.306 0.000 1.049 704 K CA 1.315 57.736 56.287 0.223 0.000 0.931 704 K CB -0.008 32.583 32.500 0.152 0.000 0.714 704 K HN 0.053 nan 8.250 nan 0.000 0.440 705 M N -0.352 119.484 119.600 0.394 0.000 2.117 705 M HA -0.197 4.283 4.480 0.000 0.000 0.262 705 M C 2.108 178.684 176.300 0.459 0.000 1.065 705 M CA 1.600 57.187 55.300 0.478 0.000 1.114 705 M CB -0.479 32.362 32.600 0.402 0.000 1.361 705 M HN 0.417 nan 8.290 nan 0.000 0.408 706 W N 1.322 122.820 121.300 0.330 0.000 2.358 706 W HA -0.203 4.457 4.660 0.000 0.000 0.303 706 W C 2.265 178.884 176.519 0.166 0.000 1.208 706 W CA 1.561 59.053 57.345 0.245 0.000 1.274 706 W CB -0.167 29.455 29.460 0.270 0.000 1.138 706 W HN 0.249 nan 8.180 nan 0.000 0.515 707 A N 0.732 123.580 122.820 0.047 0.000 1.892 707 A HA -0.307 4.013 4.320 0.000 0.000 0.218 707 A C 1.884 179.367 177.584 -0.168 0.000 1.188 707 A CA 1.977 53.957 52.037 -0.095 0.000 0.631 707 A CB -1.678 17.360 19.000 0.063 0.000 0.822 707 A HN 0.486 nan 8.150 nan 0.000 0.447 708 F N -0.097 119.754 119.950 -0.166 0.000 2.075 708 F HA -0.154 4.374 4.527 0.000 0.000 0.297 708 F C 2.342 177.921 175.800 -0.367 0.000 1.113 708 F CA 2.191 60.052 58.000 -0.232 0.000 1.218 708 F CB -0.254 38.624 39.000 -0.203 0.000 0.984 708 F HN 0.152 nan 8.300 nan 0.000 0.472 709 M N -0.545 118.917 119.600 -0.230 0.000 2.279 709 M HA -0.184 4.296 4.480 0.000 0.000 0.264 709 M C 2.367 178.269 176.300 -0.664 0.000 1.062 709 M CA 1.684 56.752 55.300 -0.387 0.000 1.099 709 M CB -0.360 32.120 32.600 -0.201 0.000 1.394 709 M HN 0.373 nan 8.290 nan 0.000 0.426 710 S N -0.990 114.167 115.700 -0.906 0.000 2.441 710 S HA 0.064 4.534 4.470 0.000 0.000 0.224 710 S C 1.021 175.327 174.600 -0.490 0.000 1.043 710 S CA -0.110 57.558 58.200 -0.885 0.000 0.948 710 S CB 0.048 62.480 63.200 -1.279 0.000 0.810 710 S HN 0.269 nan 8.310 nan 0.000 0.504 711 S N 2.271 117.702 115.700 -0.449 0.000 2.481 711 S HA 0.287 4.758 4.470 0.000 0.000 0.282 711 S C -0.200 174.154 174.600 -0.411 0.000 1.243 711 S CA -0.294 57.696 58.200 -0.350 0.000 1.078 711 S CB -0.398 62.616 63.200 -0.310 0.000 0.916 711 S HN 0.523 nan 8.310 nan 0.000 0.495 712 R N 2.765 123.088 120.500 -0.295 0.000 2.278 712 R HA -0.220 4.120 4.340 0.000 0.000 0.246 712 R C 1.392 177.505 176.300 -0.311 0.000 0.892 712 R CA 0.739 56.679 56.100 -0.267 0.000 0.773 712 R CB -0.738 29.415 30.300 -0.245 0.000 2.040 712 R HN 0.833 nan 8.270 nan 0.000 0.538 713 Q N 0.931 120.572 119.800 -0.265 0.000 2.515 713 Q HA -0.208 4.132 4.340 0.000 0.000 0.212 713 Q C 1.352 177.277 176.000 -0.125 0.000 0.970 713 Q CA 1.220 56.894 55.803 -0.215 0.000 0.941 713 Q CB 0.208 28.830 28.738 -0.193 0.000 0.998 713 Q HN 0.575 nan 8.270 nan 0.000 0.518 714 Q N 0.776 120.504 119.800 -0.120 0.000 2.137 714 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 714 Q C 2.076 178.025 176.000 -0.085 0.000 0.960 714 Q CA 1.908 57.661 55.803 -0.083 0.000 0.847 714 Q CB 0.091 28.787 28.738 -0.071 0.000 0.915 714 Q HN 0.597 nan 8.270 nan 0.000 0.448 715 S N -0.980 114.653 115.700 -0.112 0.000 2.387 715 S HA 0.044 4.514 4.470 0.000 0.000 0.226 715 S C 1.942 176.496 174.600 -0.076 0.000 1.026 715 S CA 0.735 58.875 58.200 -0.101 0.000 0.972 715 S CB -0.201 62.934 63.200 -0.108 0.000 0.814 715 S HN 0.354 nan 8.310 nan 0.000 0.477 716 A N 1.219 123.985 122.820 -0.089 0.000 1.956 716 A HA 0.492 4.812 4.320 0.000 0.000 0.212 716 A C 1.026 178.685 177.584 0.125 0.000 1.188 716 A CA -0.048 52.011 52.037 0.037 0.000 0.675 716 A CB -0.320 18.624 19.000 -0.093 0.000 0.845 716 A HN 0.465 nan 8.150 nan 0.000 0.455 717 L N 1.131 122.380 121.223 0.044 0.000 2.418 717 L HA 0.430 4.770 4.340 0.000 0.000 0.265 717 L C -0.114 176.802 176.870 0.076 0.000 1.143 717 L CA -0.748 54.151 54.840 0.100 0.000 0.809 717 L CB 1.469 43.584 42.059 0.095 0.000 1.124 717 L HN 0.260 nan 8.230 nan 0.000 0.456 718 V N -0.475 119.504 119.914 0.108 0.000 2.815 718 V HA 0.367 4.487 4.120 0.000 0.000 0.314 718 V C 0.597 176.742 176.094 0.085 0.000 1.064 718 V CA -0.918 61.423 62.300 0.068 0.000 0.952 718 V CB 1.794 33.661 31.823 0.074 0.000 1.020 718 V HN 0.769 nan 8.190 nan 0.000 0.439 719 K N 1.975 122.411 120.400 0.061 0.000 2.148 719 K HA -0.022 4.298 4.320 0.000 0.000 0.204 719 K C 0.352 177.008 176.600 0.093 0.000 1.050 719 K CA 1.681 58.010 56.287 0.069 0.000 0.942 719 K CB 0.086 32.614 32.500 0.045 0.000 0.724 719 K HN 1.058 nan 8.250 nan 0.000 0.446 720 N N -3.377 115.381 118.700 0.098 0.000 3.046 720 N HA 0.089 4.830 4.740 0.000 0.000 0.243 720 N C -0.222 175.365 175.510 0.129 0.000 1.452 720 N CA -0.637 52.486 53.050 0.122 0.000 0.882 720 N CB 1.125 39.666 38.487 0.090 0.000 1.425 720 N HN -0.308 nan 8.380 nan 0.000 0.517 721 S N -0.559 115.231 115.700 0.149 0.000 2.382 721 S HA -0.118 4.352 4.470 0.000 0.000 0.228 721 S C 0.678 175.359 174.600 0.134 0.000 1.027 721 S CA 1.190 59.480 58.200 0.151 0.000 0.991 721 S CB -0.436 62.861 63.200 0.161 0.000 0.823 721 S HN 0.604 nan 8.310 nan 0.000 0.469 722 D N 1.183 121.651 120.400 0.113 0.000 2.097 722 D HA -0.116 4.524 4.640 0.000 0.000 0.195 722 D C 1.961 178.310 176.300 0.081 0.000 0.989 722 D CA 0.939 54.997 54.000 0.097 0.000 0.827 722 D CB -0.353 40.496 40.800 0.082 0.000 0.966 722 D HN 0.500 nan 8.370 nan 0.000 0.456 723 E N 0.207 120.448 120.200 0.068 0.000 2.085 723 E HA -0.150 4.200 4.350 0.000 0.000 0.194 723 E C 2.103 178.723 176.600 0.033 0.000 0.994 723 E CA 1.243 57.665 56.400 0.036 0.000 0.801 723 E CB -0.208 29.508 29.700 0.027 0.000 0.743 723 E HN 0.261 nan 8.360 nan 0.000 0.453 724 G N 1.161 110.015 108.800 0.090 0.000 2.459 724 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 724 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 724 G C 1.553 176.571 174.900 0.197 0.000 1.183 724 G CA 1.117 46.317 45.100 0.167 0.000 0.776 724 G HN 0.246 nan 8.290 nan 0.000 0.552 725 I N 0.631 121.300 120.570 0.164 0.000 2.208 725 I HA -0.257 3.913 4.170 0.000 0.000 0.245 725 I C 2.995 179.190 176.117 0.130 0.000 1.097 725 I CA 1.366 62.760 61.300 0.157 0.000 1.363 725 I CB -0.348 37.731 38.000 0.133 0.000 1.051 725 I HN 0.221 nan 8.210 nan 0.000 0.413 726 Q N 0.377 120.230 119.800 0.088 0.000 2.112 726 Q HA -0.243 4.097 4.340 0.000 0.000 0.206 726 Q C 2.365 178.398 176.000 0.055 0.000 0.987 726 Q CA 1.639 57.477 55.803 0.058 0.000 0.858 726 Q CB -0.242 28.514 28.738 0.030 0.000 0.905 726 Q HN 0.497 nan 8.270 nan 0.000 0.420 727 R N -0.252 120.264 120.500 0.027 0.000 2.115 727 R HA -0.071 4.269 4.340 0.000 0.000 0.226 727 R C 2.320 178.753 176.300 0.222 0.000 1.100 727 R CA 1.037 57.133 56.100 -0.008 0.000 0.980 727 R CB -0.271 29.740 30.300 -0.481 0.000 0.875 727 R HN 0.094 nan 8.270 nan 0.000 0.445 728 V N 1.748 121.855 119.914 0.322 0.000 2.233 728 V HA -0.264 3.856 4.120 0.000 0.000 0.247 728 V C 2.255 178.477 176.094 0.214 0.000 1.050 728 V CA 1.856 64.359 62.300 0.339 0.000 1.010 728 V CB -0.440 31.561 31.823 0.296 0.000 0.637 728 V HN 0.255 nan 8.190 nan 0.000 0.444 729 L N -0.728 120.579 121.223 0.140 0.000 2.201 729 L HA -0.126 4.214 4.340 0.000 0.000 0.212 729 L C 2.339 179.253 176.870 0.073 0.000 1.105 729 L CA 1.807 56.696 54.840 0.082 0.000 0.775 729 L CB -0.689 41.409 42.059 0.064 0.000 0.913 729 L HN 0.341 nan 8.230 nan 0.000 0.440 730 T N -2.360 112.246 114.554 0.087 0.000 3.056 730 T HA 0.071 4.421 4.350 0.000 0.000 0.241 730 T C 0.832 175.577 174.700 0.075 0.000 1.006 730 T CA 0.818 62.956 62.100 0.064 0.000 1.115 730 T CB 0.315 69.209 68.868 0.044 0.000 0.939 730 T HN 0.443 nan 8.240 nan 0.000 0.462 731 T N 0.240 114.861 114.554 0.111 0.000 2.905 731 T HA 0.467 4.817 4.350 0.000 0.000 0.283 731 T C -1.404 173.415 174.700 0.197 0.000 1.031 731 T CA -0.981 61.195 62.100 0.126 0.000 1.002 731 T CB 1.436 70.365 68.868 0.102 0.000 1.200 731 T HN -0.112 nan 8.240 nan 0.000 0.560 732 D N 1.407 121.928 120.400 0.202 0.000 2.422 732 D HA 0.242 4.882 4.640 0.000 0.000 0.227 732 D C -1.310 175.163 176.300 0.289 0.000 1.190 732 D CA 0.157 54.319 54.000 0.271 0.000 0.905 732 D CB 0.105 41.034 40.800 0.216 0.000 1.034 732 D HN 0.537 nan 8.370 nan 0.000 0.507 733 Y N 1.102 121.508 120.300 0.176 0.000 2.421 733 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 733 Y C -1.418 174.528 175.900 0.076 0.000 0.996 733 Y CA -1.022 57.135 58.100 0.095 0.000 1.046 733 Y CB 1.621 40.141 38.460 0.100 0.000 1.226 733 Y HN 0.353 nan 8.280 nan 0.000 0.445 734 A N 6.101 128.594 122.820 -0.545 0.000 2.304 734 A HA 0.648 4.968 4.320 0.000 0.000 0.323 734 A C -1.979 175.240 177.584 -0.609 0.000 1.195 734 A CA -0.657 51.076 52.037 -0.505 0.000 0.826 734 A CB 0.848 19.457 19.000 -0.651 0.000 1.184 734 A HN 0.755 nan 8.150 nan 0.000 0.496 735 L N 3.381 124.452 121.223 -0.253 0.000 2.287 735 L HA 0.554 4.894 4.340 0.000 0.000 0.287 735 L C -0.828 176.015 176.870 -0.045 0.000 1.022 735 L CA -0.294 54.467 54.840 -0.130 0.000 0.814 735 L CB 0.972 43.126 42.059 0.158 0.000 1.217 735 L HN 0.618 nan 8.230 nan 0.000 0.420 736 L N 6.624 127.822 121.223 -0.042 0.000 2.433 736 L HA 0.377 4.718 4.340 0.000 0.000 0.275 736 L C 0.133 177.034 176.870 0.051 0.000 1.128 736 L CA 0.723 55.565 54.840 0.003 0.000 0.875 736 L CB 0.378 42.435 42.059 -0.003 0.000 1.171 736 L HN 0.727 nan 8.230 nan 0.000 0.463 737 M N 2.451 122.075 119.600 0.040 0.000 2.531 737 M HA 0.390 4.870 4.480 0.000 0.000 0.286 737 M C -1.098 175.218 176.300 0.027 0.000 1.232 737 M CA -0.643 54.690 55.300 0.055 0.000 0.877 737 M CB 2.491 35.147 32.600 0.093 0.000 1.726 737 M HN 0.446 nan 8.290 nan 0.000 0.463 738 E N 0.948 121.169 120.200 0.035 0.000 2.360 738 E HA 0.102 4.452 4.350 0.000 0.000 0.269 738 E C 0.846 177.484 176.600 0.063 0.000 1.022 738 E CA 0.063 56.471 56.400 0.013 0.000 0.887 738 E CB 0.972 30.688 29.700 0.027 0.000 0.990 738 E HN 0.755 nan 8.360 nan 0.000 0.426 739 S N 1.906 117.605 115.700 -0.002 0.000 2.383 739 S HA -0.260 4.210 4.470 0.000 0.000 0.229 739 S C 1.955 176.616 174.600 0.102 0.000 1.030 739 S CA 1.813 60.028 58.200 0.024 0.000 1.002 739 S CB -0.852 62.323 63.200 -0.043 0.000 0.829 739 S HN 0.714 nan 8.310 nan 0.000 0.467 740 T N 0.667 115.287 114.554 0.110 0.000 2.699 740 T HA -0.140 4.210 4.350 0.000 0.000 0.268 740 T C 2.005 177.035 174.700 0.550 0.000 1.036 740 T CA 1.849 64.099 62.100 0.250 0.000 1.147 740 T CB -1.069 67.981 68.868 0.304 0.000 0.862 740 T HN 0.447 nan 8.240 nan 0.000 0.446 741 S N 1.284 117.261 115.700 0.461 0.000 2.357 741 S HA 0.167 4.637 4.470 0.000 0.000 0.221 741 S C 2.070 176.877 174.600 0.346 0.000 1.031 741 S CA 0.829 59.292 58.200 0.437 0.000 0.982 741 S CB -0.458 62.957 63.200 0.359 0.000 0.853 741 S HN 0.464 nan 8.310 nan 0.000 0.458 742 I N 1.853 122.573 120.570 0.251 0.000 2.151 742 I HA -0.278 3.892 4.170 0.000 0.000 0.243 742 I C 2.502 178.739 176.117 0.200 0.000 1.080 742 I CA 1.475 62.887 61.300 0.187 0.000 1.339 742 I CB -0.570 37.506 38.000 0.126 0.000 1.039 742 I HN 0.364 nan 8.210 nan 0.000 0.409 743 E N 0.110 120.458 120.200 0.246 0.000 2.033 743 E HA -0.314 4.037 4.350 0.000 0.000 0.199 743 E C 2.146 178.941 176.600 0.325 0.000 1.011 743 E CA 2.054 58.616 56.400 0.271 0.000 0.815 743 E CB -0.429 29.446 29.700 0.291 0.000 0.755 743 E HN 0.501 nan 8.360 nan 0.000 0.451 744 Y N 1.107 121.596 120.300 0.315 0.000 2.165 744 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 744 Y C 2.090 177.992 175.900 0.003 0.000 1.155 744 Y CA 1.291 59.404 58.100 0.023 0.000 1.164 744 Y CB -0.186 38.058 38.460 -0.361 0.000 0.978 744 Y HN -0.149 nan 8.280 nan 0.000 0.513 745 V N -0.140 119.826 119.914 0.086 0.000 2.323 745 V HA -0.266 3.855 4.120 0.000 0.000 0.244 745 V C 2.574 178.634 176.094 -0.057 0.000 1.041 745 V CA 2.360 64.666 62.300 0.011 0.000 1.025 745 V CB -1.141 30.770 31.823 0.147 0.000 0.656 745 V HN 0.683 nan 8.190 nan 0.000 0.451 746 T N -1.836 112.722 114.554 0.007 0.000 2.867 746 T HA -0.272 4.078 4.350 0.000 0.000 0.268 746 T C 1.742 176.419 174.700 -0.038 0.000 1.057 746 T CA 1.520 63.619 62.100 -0.002 0.000 1.136 746 T CB -0.451 68.436 68.868 0.032 0.000 0.874 746 T HN 0.501 nan 8.240 nan 0.000 0.466 747 Q N 0.308 120.075 119.800 -0.055 0.000 2.308 747 Q HA 0.001 4.341 4.340 0.000 0.000 0.209 747 Q C 2.391 178.309 176.000 -0.137 0.000 0.985 747 Q CA 1.193 56.948 55.803 -0.079 0.000 0.881 747 Q CB -0.128 28.570 28.738 -0.066 0.000 0.917 747 Q HN 0.502 nan 8.270 nan 0.000 0.443 748 R N -0.443 119.933 120.500 -0.207 0.000 2.373 748 R HA 0.151 4.491 4.340 0.000 0.000 0.221 748 R C -0.367 175.868 176.300 -0.109 0.000 0.893 748 R CA 0.061 56.036 56.100 -0.207 0.000 1.049 748 R CB 0.815 30.887 30.300 -0.381 0.000 1.119 748 R HN 0.130 nan 8.270 nan 0.000 0.535 749 N N -0.149 118.506 118.700 -0.075 0.000 2.540 749 N HA 0.112 4.852 4.740 0.000 0.000 0.275 749 N C -0.499 174.996 175.510 -0.025 0.000 1.053 749 N CA -0.266 52.764 53.050 -0.034 0.000 0.876 749 N CB 1.923 40.404 38.487 -0.009 0.000 1.284 749 N HN 0.042 nan 8.380 nan 0.000 0.518 750 C N 1.197 120.483 119.300 -0.023 0.000 2.481 750 C HA 0.017 4.477 4.460 0.000 0.000 0.275 750 C C 2.257 177.236 174.990 -0.020 0.000 1.419 750 C CA 0.321 59.327 59.018 -0.020 0.000 1.773 750 C CB -1.172 26.556 27.740 -0.019 0.000 1.862 750 C HN 0.701 nan 8.230 nan 0.000 0.530 751 N N 0.348 119.036 118.700 -0.019 0.000 2.494 751 N HA 0.084 4.824 4.740 0.000 0.000 0.182 751 N C 0.139 175.626 175.510 -0.038 0.000 1.076 751 N CA 0.591 53.623 53.050 -0.029 0.000 0.908 751 N CB 0.014 38.484 38.487 -0.028 0.000 0.967 751 N HN 0.450 nan 8.380 nan 0.000 0.449 752 L N -0.899 120.313 121.223 -0.017 0.000 2.331 752 L HA 0.478 4.818 4.340 0.000 0.000 0.275 752 L C 0.248 177.121 176.870 0.005 0.000 1.022 752 L CA -0.585 54.253 54.840 -0.004 0.000 0.812 752 L CB 1.905 43.981 42.059 0.029 0.000 1.257 752 L HN -0.126 nan 8.230 nan 0.000 0.435 753 T N 0.303 114.868 114.554 0.018 0.000 2.841 753 T HA 0.219 4.569 4.350 0.000 0.000 0.296 753 T C -1.073 173.662 174.700 0.058 0.000 1.166 753 T CA -0.458 61.659 62.100 0.029 0.000 1.007 753 T CB 2.076 70.950 68.868 0.010 0.000 1.253 753 T HN 0.632 nan 8.240 nan 0.000 0.511 754 Q N 1.918 121.751 119.800 0.054 0.000 2.299 754 Q HA 0.449 4.789 4.340 0.000 0.000 0.246 754 Q C -0.922 175.109 176.000 0.053 0.000 0.935 754 Q CA -0.515 55.322 55.803 0.057 0.000 0.887 754 Q CB 0.520 29.285 28.738 0.045 0.000 1.223 754 Q HN 0.510 nan 8.270 nan 0.000 0.439 755 I N 3.690 124.293 120.570 0.056 0.000 2.382 755 I HA 0.408 4.578 4.170 0.000 0.000 0.286 755 I C 0.717 176.849 176.117 0.026 0.000 1.002 755 I CA 0.342 61.673 61.300 0.052 0.000 1.135 755 I CB 0.208 38.255 38.000 0.078 0.000 1.288 755 I HN 0.970 nan 8.210 nan 0.000 0.448 756 G N 5.074 113.887 108.800 0.021 0.000 2.642 756 G HA2 -0.055 3.905 3.960 0.000 0.000 0.231 756 G HA3 -0.055 3.905 3.960 0.000 0.000 0.231 756 G C 0.003 174.906 174.900 0.005 0.000 1.338 756 G CA -0.265 44.843 45.100 0.013 0.000 0.883 756 G HN 0.959 nan 8.290 nan 0.000 0.570 757 G N -1.585 107.215 108.800 -0.000 0.000 2.857 757 G HA2 0.692 4.652 3.960 0.000 0.000 0.217 757 G HA3 0.692 4.652 3.960 0.000 0.000 0.217 757 G C 0.053 174.934 174.900 -0.032 0.000 1.357 757 G CA -0.756 44.336 45.100 -0.014 0.000 1.033 757 G HN 0.973 nan 8.290 nan 0.000 0.571 758 L N 0.830 122.022 121.223 -0.051 0.000 2.349 758 L HA 0.297 4.638 4.340 0.000 0.000 0.275 758 L C 1.474 178.286 176.870 -0.096 0.000 1.115 758 L CA -0.262 54.522 54.840 -0.094 0.000 0.820 758 L CB 1.499 43.493 42.059 -0.107 0.000 1.135 758 L HN 0.650 nan 8.230 nan 0.000 0.445 759 I N -1.505 118.962 120.570 -0.171 0.000 3.860 759 I HA 0.189 4.359 4.170 0.000 0.000 0.319 759 I C -0.066 175.901 176.117 -0.250 0.000 1.279 759 I CA 0.055 61.251 61.300 -0.173 0.000 1.220 759 I CB 0.178 38.036 38.000 -0.236 0.000 1.027 759 I HN 0.675 nan 8.210 nan 0.000 0.428 760 D N 0.582 120.789 120.400 -0.321 0.000 2.759 760 D HA 0.404 5.045 4.640 0.000 0.000 0.321 760 D C -1.028 175.141 176.300 -0.218 0.000 1.267 760 D CA -0.583 53.259 54.000 -0.264 0.000 0.933 760 D CB 1.668 42.231 40.800 -0.395 0.000 1.431 760 D HN -0.061 nan 8.370 nan 0.000 0.504 761 S N -0.585 115.004 115.700 -0.185 0.000 2.677 761 S HA 0.620 5.090 4.470 0.000 0.000 0.283 761 S C -1.281 173.194 174.600 -0.208 0.000 1.159 761 S CA -0.711 57.378 58.200 -0.184 0.000 1.001 761 S CB 0.454 63.575 63.200 -0.132 0.000 1.032 761 S HN 0.462 nan 8.310 nan 0.000 0.487 762 K N 1.885 122.126 120.400 -0.266 0.000 2.318 762 K HA 0.721 5.042 4.320 0.000 0.000 0.265 762 K C -0.138 176.241 176.600 -0.369 0.000 1.055 762 K CA -0.786 55.316 56.287 -0.307 0.000 0.896 762 K CB 1.386 33.694 32.500 -0.320 0.000 1.479 762 K HN 0.719 nan 8.250 nan 0.000 0.449 763 G N 0.132 108.689 108.800 -0.405 0.000 2.574 763 G HA2 0.585 4.545 3.960 0.000 0.000 0.299 763 G HA3 0.585 4.545 3.960 0.000 0.000 0.299 763 G C -1.610 173.001 174.900 -0.483 0.000 1.298 763 G CA -0.309 44.518 45.100 -0.455 0.000 0.952 763 G HN 0.174 nan 8.290 nan 0.000 0.477 764 Y N -0.086 119.874 120.300 -0.567 0.000 2.308 764 Y HA 0.665 5.215 4.550 0.000 0.000 0.329 764 Y C 0.897 176.290 175.900 -0.846 0.000 1.111 764 Y CA -0.943 56.735 58.100 -0.703 0.000 1.179 764 Y CB 1.950 39.852 38.460 -0.929 0.000 1.201 764 Y HN 0.701 nan 8.280 nan 0.000 0.483 765 G N 0.931 109.631 108.800 -0.167 0.000 2.642 765 G HA2 0.531 4.492 3.960 0.000 0.000 0.293 765 G HA3 0.531 4.492 3.960 0.000 0.000 0.293 765 G C -1.660 173.542 174.900 0.504 0.000 1.341 765 G CA -0.886 44.313 45.100 0.164 0.000 0.916 765 G HN 0.411 nan 8.290 nan 0.000 0.474 766 V N 0.525 120.743 119.914 0.507 0.000 2.572 766 V HA 0.495 4.615 4.120 0.000 0.000 0.291 766 V C 1.208 177.406 176.094 0.173 0.000 1.039 766 V CA 0.354 62.839 62.300 0.309 0.000 1.055 766 V CB 1.027 32.965 31.823 0.191 0.000 0.969 766 V HN 0.908 nan 8.190 nan 0.000 0.482 767 G N 3.376 112.186 108.800 0.016 0.000 2.367 767 G HA2 0.642 4.602 3.960 0.000 0.000 0.314 767 G HA3 0.642 4.602 3.960 0.000 0.000 0.314 767 G C -0.126 174.643 174.900 -0.218 0.000 1.130 767 G CA -0.005 44.937 45.100 -0.263 0.000 0.864 767 G HN 0.863 nan 8.290 nan 0.000 0.486 768 T N -0.035 114.361 114.554 -0.262 0.000 2.901 768 T HA 0.719 5.069 4.350 0.000 0.000 0.293 768 T C -3.084 171.479 174.700 -0.229 0.000 1.084 768 T CA -1.958 60.032 62.100 -0.183 0.000 1.008 768 T CB 2.398 71.221 68.868 -0.075 0.000 1.170 768 T HN 0.231 nan 8.240 nan 0.000 0.509 769 P HA 0.123 nan 4.420 nan 0.000 0.268 769 P C 0.064 177.284 177.300 -0.134 0.000 1.208 769 P CA -0.685 62.277 63.100 -0.230 0.000 0.777 769 P CB 0.277 31.837 31.700 -0.232 0.000 0.875 770 I N 2.208 122.700 120.570 -0.131 0.000 2.683 770 I HA 0.108 4.278 4.170 0.000 0.000 0.286 770 I C 1.315 177.422 176.117 -0.017 0.000 1.175 770 I CA 1.556 62.811 61.300 -0.076 0.000 1.429 770 I CB -0.749 37.206 38.000 -0.075 0.000 1.371 770 I HN 0.774 nan 8.210 nan 0.000 0.569 771 G N 4.678 113.472 108.800 -0.010 0.000 2.176 771 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 771 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 771 G C 0.499 175.406 174.900 0.012 0.000 0.979 771 G CA 0.460 45.563 45.100 0.006 0.000 0.641 771 G HN 0.966 nan 8.290 nan 0.000 0.530 772 S N 1.370 117.081 115.700 0.018 0.000 2.562 772 S HA 0.464 4.934 4.470 0.000 0.000 0.281 772 S C 0.219 174.823 174.600 0.006 0.000 1.333 772 S CA -0.154 58.069 58.200 0.039 0.000 1.052 772 S CB 1.231 64.479 63.200 0.081 0.000 0.884 772 S HN 0.177 nan 8.310 nan 0.000 0.506 773 P HA -0.064 nan 4.420 nan 0.000 0.221 773 P C 0.633 177.841 177.300 -0.154 0.000 1.150 773 P CA 1.125 64.142 63.100 -0.138 0.000 0.800 773 P CB -0.122 31.426 31.700 -0.253 0.000 0.787 774 Y N 0.733 121.016 120.300 -0.028 0.000 2.421 774 Y HA -0.113 4.437 4.550 0.000 0.000 0.292 774 Y C 2.986 178.880 175.900 -0.011 0.000 1.136 774 Y CA 1.136 59.214 58.100 -0.036 0.000 1.255 774 Y CB -0.841 37.553 38.460 -0.110 0.000 0.991 774 Y HN -0.103 nan 8.280 nan 0.000 0.552 775 R N 0.689 121.256 120.500 0.110 0.000 2.088 775 R HA -0.189 4.152 4.340 0.000 0.000 0.232 775 R C 1.690 178.039 176.300 0.082 0.000 1.136 775 R CA 2.361 58.511 56.100 0.084 0.000 0.926 775 R CB -0.466 29.864 30.300 0.050 0.000 0.837 775 R HN 0.139 nan 8.270 nan 0.000 0.429 776 D N 0.212 120.643 120.400 0.051 0.000 2.123 776 D HA -0.142 4.498 4.640 0.000 0.000 0.196 776 D C 1.831 178.165 176.300 0.056 0.000 0.992 776 D CA 1.419 55.447 54.000 0.046 0.000 0.833 776 D CB -0.111 40.702 40.800 0.022 0.000 0.954 776 D HN 0.361 nan 8.370 nan 0.000 0.455 777 K N 0.146 120.577 120.400 0.052 0.000 2.063 777 K HA -0.105 4.216 4.320 0.000 0.000 0.208 777 K C 2.026 178.704 176.600 0.130 0.000 1.048 777 K CA 0.685 57.018 56.287 0.077 0.000 0.928 777 K CB 0.094 32.629 32.500 0.059 0.000 0.713 777 K HN 0.139 nan 8.250 nan 0.000 0.442 778 I N 0.984 121.647 120.570 0.156 0.000 2.353 778 I HA -0.172 3.999 4.170 0.000 0.000 0.248 778 I C 2.118 178.316 176.117 0.134 0.000 1.119 778 I CA 1.355 62.751 61.300 0.160 0.000 1.417 778 I CB -1.317 36.782 38.000 0.164 0.000 1.078 778 I HN 0.160 nan 8.210 nan 0.000 0.421 779 T N 1.742 116.369 114.554 0.121 0.000 2.665 779 T HA -0.183 4.167 4.350 0.000 0.000 0.268 779 T C 2.058 176.812 174.700 0.090 0.000 1.035 779 T CA 1.610 63.774 62.100 0.107 0.000 1.151 779 T CB -0.277 68.643 68.868 0.087 0.000 0.862 779 T HN 0.206 nan 8.240 nan 0.000 0.438 780 I N 0.961 121.578 120.570 0.079 0.000 2.226 780 I HA -0.171 4.000 4.170 0.000 0.000 0.245 780 I C 2.733 178.892 176.117 0.069 0.000 1.100 780 I CA 1.175 62.514 61.300 0.065 0.000 1.374 780 I CB -0.330 37.702 38.000 0.054 0.000 1.057 780 I HN 0.190 nan 8.210 nan 0.000 0.413 781 A N 0.457 123.326 122.820 0.082 0.000 1.968 781 A HA -0.084 4.236 4.320 0.000 0.000 0.217 781 A C 2.290 179.917 177.584 0.071 0.000 1.169 781 A CA 1.135 53.216 52.037 0.074 0.000 0.638 781 A CB -0.664 18.387 19.000 0.086 0.000 0.812 781 A HN 0.377 nan 8.150 nan 0.000 0.446 782 I N -0.580 120.046 120.570 0.093 0.000 2.315 782 I HA -0.203 3.967 4.170 0.000 0.000 0.248 782 I C 2.440 178.615 176.117 0.097 0.000 1.117 782 I CA 1.140 62.507 61.300 0.110 0.000 1.404 782 I CB -0.262 37.836 38.000 0.163 0.000 1.071 782 I HN 0.453 nan 8.210 nan 0.000 0.419 783 L N 0.902 122.174 121.223 0.081 0.000 2.012 783 L HA -0.273 4.067 4.340 0.000 0.000 0.210 783 L C 2.537 179.440 176.870 0.054 0.000 1.073 783 L CA 1.956 56.834 54.840 0.063 0.000 0.748 783 L CB -0.914 41.177 42.059 0.053 0.000 0.891 783 L HN 0.243 nan 8.230 nan 0.000 0.431 784 Q N -0.541 119.289 119.800 0.050 0.000 2.077 784 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 784 Q C 2.216 178.242 176.000 0.043 0.000 0.989 784 Q CA 2.689 58.517 55.803 0.041 0.000 0.853 784 Q CB -0.319 28.441 28.738 0.037 0.000 0.907 784 Q HN 0.687 nan 8.270 nan 0.000 0.418 785 L N 0.013 121.266 121.223 0.050 0.000 2.141 785 L HA -0.193 4.147 4.340 0.000 0.000 0.209 785 L C 2.592 179.504 176.870 0.070 0.000 1.094 785 L CA 1.109 55.981 54.840 0.054 0.000 0.763 785 L CB -0.348 41.741 42.059 0.050 0.000 0.908 785 L HN 0.314 nan 8.230 nan 0.000 0.437 786 Q N 0.020 119.865 119.800 0.075 0.000 2.046 786 Q HA -0.220 4.120 4.340 0.000 0.000 0.200 786 Q C 2.149 178.179 176.000 0.050 0.000 0.975 786 Q CA 1.588 57.434 55.803 0.072 0.000 0.836 786 Q CB -0.032 28.746 28.738 0.067 0.000 0.896 786 Q HN 0.502 nan 8.270 nan 0.000 0.428 787 E N 0.793 121.018 120.200 0.041 0.000 2.049 787 E HA -0.237 4.114 4.350 0.000 0.000 0.198 787 E C 1.673 178.291 176.600 0.030 0.000 1.007 787 E CA 1.338 57.755 56.400 0.030 0.000 0.809 787 E CB -0.055 29.661 29.700 0.027 0.000 0.749 787 E HN 0.364 nan 8.360 nan 0.000 0.450 788 E N -0.640 119.582 120.200 0.036 0.000 2.472 788 E HA -0.057 4.293 4.350 0.000 0.000 0.200 788 E C 1.093 177.723 176.600 0.050 0.000 1.046 788 E CA 0.331 56.753 56.400 0.037 0.000 0.871 788 E CB -0.005 29.715 29.700 0.034 0.000 0.806 788 E HN 0.443 nan 8.360 nan 0.000 0.533 789 G N 1.502 110.339 108.800 0.062 0.000 2.166 789 G HA2 -0.403 3.557 3.960 0.000 0.000 0.260 789 G HA3 -0.403 3.557 3.960 0.000 0.000 0.260 789 G C 0.976 175.953 174.900 0.129 0.000 0.986 789 G CA 1.019 46.176 45.100 0.096 0.000 0.683 789 G HN 0.234 nan 8.290 nan 0.000 0.527 790 K N -0.370 120.085 120.400 0.091 0.000 2.155 790 K HA 0.282 4.602 4.320 0.000 0.000 0.203 790 K C 2.529 179.179 176.600 0.084 0.000 1.052 790 K CA 1.159 57.488 56.287 0.071 0.000 0.948 790 K CB -0.213 32.310 32.500 0.038 0.000 0.728 790 K HN 0.497 nan 8.250 nan 0.000 0.448 791 L N -0.724 120.574 121.223 0.125 0.000 2.217 791 L HA -0.132 4.208 4.340 0.000 0.000 0.211 791 L C 2.185 179.204 176.870 0.247 0.000 1.107 791 L CA 1.072 56.021 54.840 0.181 0.000 0.783 791 L CB -0.378 41.826 42.059 0.241 0.000 0.919 791 L HN 0.318 nan 8.230 nan 0.000 0.442 792 H N 0.255 119.396 119.070 0.119 0.000 2.363 792 H HA -0.087 4.469 4.556 0.000 0.000 0.301 792 H C 2.278 177.676 175.328 0.116 0.000 1.074 792 H CA 1.598 57.710 56.048 0.106 0.000 1.354 792 H CB 0.078 29.879 29.762 0.064 0.000 1.397 792 H HN 0.096 nan 8.280 nan 0.000 0.516 793 M N -0.682 118.949 119.600 0.052 0.000 2.159 793 M HA -0.163 4.317 4.480 0.000 0.000 0.263 793 M C 2.343 178.657 176.300 0.023 0.000 1.063 793 M CA 1.658 56.952 55.300 -0.010 0.000 1.110 793 M CB -0.177 32.443 32.600 0.034 0.000 1.374 793 M HN 0.314 nan 8.290 nan 0.000 0.411 794 M N -0.172 119.479 119.600 0.085 0.000 2.080 794 M HA -0.242 4.238 4.480 0.000 0.000 0.260 794 M C 2.240 178.812 176.300 0.454 0.000 1.068 794 M CA 1.683 57.086 55.300 0.172 0.000 1.109 794 M CB -0.385 32.169 32.600 -0.076 0.000 1.342 794 M HN 0.057 nan 8.290 nan 0.000 0.405 795 K N 0.372 121.033 120.400 0.434 0.000 2.057 795 K HA -0.138 4.183 4.320 0.000 0.000 0.206 795 K C 1.821 178.632 176.600 0.350 0.000 1.050 795 K CA 1.309 57.858 56.287 0.438 0.000 0.935 795 K CB -0.044 32.497 32.500 0.069 0.000 0.715 795 K HN 0.150 nan 8.250 nan 0.000 0.439 796 E N 0.919 121.155 120.200 0.060 0.000 2.085 796 E HA -0.232 4.118 4.350 0.000 0.000 0.194 796 E C 1.874 178.520 176.600 0.077 0.000 0.994 796 E CA 1.158 57.574 56.400 0.027 0.000 0.801 796 E CB -0.228 29.392 29.700 -0.134 0.000 0.743 796 E HN 0.409 nan 8.360 nan 0.000 0.453 797 K N -0.105 120.303 120.400 0.013 0.000 2.020 797 K HA -0.197 4.123 4.320 0.000 0.000 0.212 797 K C 1.940 178.384 176.600 -0.259 0.000 1.050 797 K CA 1.923 58.088 56.287 -0.203 0.000 0.929 797 K CB -0.244 32.034 32.500 -0.369 0.000 0.714 797 K HN 0.132 nan 8.250 nan 0.000 0.443 798 W N -0.478 120.964 121.300 0.237 0.000 2.640 798 W HA 0.124 4.785 4.660 0.001 0.000 0.268 798 W C 1.082 177.669 176.519 0.112 0.000 1.263 798 W CA -0.711 56.715 57.345 0.135 0.000 1.344 798 W CB 0.124 29.616 29.460 0.053 0.000 1.093 798 W HN 0.078 nan 8.180 nan 0.000 0.603 799 W N 0.000 121.478 121.300 0.296 0.000 2.388 799 W HA 0.000 4.660 4.660 0.000 0.000 0.303 799 W CA 0.000 57.496 57.345 0.252 0.000 1.226 799 W CB 0.000 29.570 29.460 0.183 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535