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 3dpu_1_B DATA FIRST_RESID 417 DATA SEQUENCE SPPPEIVKQG KEAVRQYFQS IEEARSKXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXT PLAPSWIKVK EKLVEATTAQ RYLNRTEVEK ICNDSGITDP DATA SEQUENCE GERKTLLGYL NNLGIVLYFE ALDLSEIYVL DPHWVTIGVY RIINSSKTKN DATA SEQUENCE GHLNTSALGY ILNEEXXXXX XXXXXXNNKF TYTLLEQRYL LDIMKQFELC DATA SEQUENCE YDEGKGLFII PSNLPTQIDN EPEXXXGEPL RFIMKYDYLP STIIPRLMIA DATA SEQUENCE MQHQILDRMQ WRYGMVLKSQ DHEGALAKVV AETKDSTITI AIQGEPRCKR DATA SEQUENCE EYLSIIWYEI KKINANFTNL DVKEFIPLPG HPDELVEYKE LLGLEKMGRD DATA SEQUENCE RYVSGKLEKV FSVSKMLDSV ISKE 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 417 S HA 0.000 nan 4.470 nan 0.000 0.327 417 S C 0.000 174.596 174.600 -0.007 0.000 1.055 417 S CA 0.000 58.285 58.200 0.141 0.000 1.107 417 S CB 0.000 63.358 63.200 0.264 0.000 0.593 418 P HA 0.538 nan 4.420 nan 0.000 0.274 418 P C -2.830 174.249 177.300 -0.368 0.000 1.231 418 P CA -0.871 61.861 63.100 -0.614 0.000 0.790 418 P CB -0.412 30.920 31.700 -0.613 0.000 0.951 419 P HA 0.252 nan 4.420 nan 0.000 0.276 419 P C -2.161 175.078 177.300 -0.103 0.000 1.244 419 P CA -1.860 61.136 63.100 -0.173 0.000 0.801 419 P CB -0.293 31.350 31.700 -0.095 0.000 1.006 420 P HA -0.176 nan 4.420 nan 0.000 0.218 420 P C 1.259 178.566 177.300 0.011 0.000 1.148 420 P CA 1.582 64.676 63.100 -0.011 0.000 0.822 420 P CB -0.027 31.676 31.700 0.004 0.000 0.784 421 E N -0.405 119.826 120.200 0.052 0.000 2.106 421 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 421 E C 2.195 178.853 176.600 0.097 0.000 0.984 421 E CA 1.004 57.464 56.400 0.100 0.000 0.806 421 E CB -0.932 28.883 29.700 0.191 0.000 0.750 421 E HN 0.352 nan 8.360 nan 0.000 0.458 422 I N 1.025 121.619 120.570 0.040 0.000 2.353 422 I HA -0.187 3.983 4.170 -0.001 0.000 0.248 422 I C 2.421 178.516 176.117 -0.037 0.000 1.119 422 I CA 0.442 61.725 61.300 -0.028 0.000 1.417 422 I CB -0.049 37.822 38.000 -0.215 0.000 1.078 422 I HN -0.089 nan 8.210 nan 0.000 0.421 423 V N 1.480 121.361 119.914 -0.056 0.000 2.233 423 V HA -0.360 3.760 4.120 -0.001 0.000 0.247 423 V C 3.030 179.127 176.094 0.005 0.000 1.050 423 V CA 2.736 65.020 62.300 -0.027 0.000 1.010 423 V CB -1.352 30.456 31.823 -0.025 0.000 0.637 423 V HN 0.522 nan 8.190 nan 0.000 0.444 424 K N -0.438 119.968 120.400 0.011 0.000 2.173 424 K HA -0.305 4.015 4.320 -0.001 0.000 0.207 424 K C 1.975 178.592 176.600 0.028 0.000 1.046 424 K CA 2.289 58.588 56.287 0.020 0.000 0.929 424 K CB -1.006 31.507 32.500 0.021 0.000 0.720 424 K HN 0.634 nan 8.250 nan 0.000 0.453 425 Q N -1.212 118.609 119.800 0.036 0.000 2.500 425 Q HA 0.188 4.528 4.340 -0.001 0.000 0.213 425 Q C 0.677 176.705 176.000 0.045 0.000 0.974 425 Q CA 0.567 56.398 55.803 0.047 0.000 0.918 425 Q CB -0.294 28.481 28.738 0.061 0.000 0.980 425 Q HN 0.847 nan 8.270 nan 0.000 0.505 426 G N -2.188 106.634 108.800 0.038 0.000 2.612 426 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.686 426 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.686 426 G C 0.112 175.042 174.900 0.050 0.000 1.274 426 G CA -0.211 44.914 45.100 0.042 0.000 0.849 426 G HN 0.189 nan 8.290 nan 0.000 0.595 427 K N -0.873 119.560 120.400 0.055 0.000 2.034 427 K HA 0.041 4.360 4.320 -0.001 0.000 0.214 427 K C 2.949 179.597 176.600 0.081 0.000 1.051 427 K CA 3.469 59.797 56.287 0.068 0.000 0.931 427 K CB -1.833 30.705 32.500 0.063 0.000 0.715 427 K HN 2.253 nan 8.250 nan 0.000 0.446 428 E N 0.367 120.612 120.200 0.074 0.000 2.097 428 E HA 0.031 4.380 4.350 -0.001 0.000 0.196 428 E C 2.546 179.203 176.600 0.095 0.000 1.000 428 E CA 2.241 58.690 56.400 0.082 0.000 0.804 428 E CB -1.124 28.620 29.700 0.073 0.000 0.740 428 E HN 0.985 nan 8.360 nan 0.000 0.454 429 A N 0.285 123.156 122.820 0.086 0.000 1.883 429 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 429 A C 2.760 180.402 177.584 0.096 0.000 1.186 429 A CA 1.992 54.087 52.037 0.096 0.000 0.624 429 A CB -0.671 18.372 19.000 0.072 0.000 0.822 429 A HN 0.521 nan 8.150 nan 0.000 0.444 430 V N -0.013 119.937 119.914 0.060 0.000 2.332 430 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 430 V C 3.315 179.488 176.094 0.132 0.000 1.055 430 V CA 2.705 65.020 62.300 0.025 0.000 1.038 430 V CB -1.561 30.300 31.823 0.063 0.000 0.651 430 V HN 0.764 nan 8.190 nan 0.000 0.450 431 R N -0.520 120.095 120.500 0.192 0.000 2.073 431 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 431 R C 2.082 178.498 176.300 0.194 0.000 1.134 431 R CA 1.824 58.064 56.100 0.233 0.000 0.952 431 R CB -1.180 29.216 30.300 0.159 0.000 0.850 431 R HN 0.572 nan 8.270 nan 0.000 0.433 432 Q N -0.981 118.916 119.800 0.161 0.000 2.170 432 Q HA -0.124 4.216 4.340 -0.001 0.000 0.203 432 Q C 1.951 178.065 176.000 0.190 0.000 0.976 432 Q CA 1.669 57.576 55.803 0.174 0.000 0.858 432 Q CB -0.401 28.448 28.738 0.185 0.000 0.907 432 Q HN 0.810 nan 8.270 nan 0.000 0.433 433 Y N 0.132 120.429 120.300 -0.005 0.000 2.181 433 Y HA -0.200 4.350 4.550 -0.001 0.000 0.288 433 Y C 1.818 177.542 175.900 -0.293 0.000 1.146 433 Y CA 1.374 59.332 58.100 -0.237 0.000 1.164 433 Y CB -0.525 37.674 38.460 -0.434 0.000 0.982 433 Y HN -0.000 nan 8.280 nan 0.000 0.515 434 F N -0.148 119.726 119.950 -0.126 0.000 2.163 434 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 434 F C 2.920 178.601 175.800 -0.199 0.000 1.094 434 F CA 1.315 59.187 58.000 -0.213 0.000 1.290 434 F CB -1.029 37.949 39.000 -0.036 0.000 1.017 434 F HN 0.184 nan 8.300 nan 0.000 0.483 435 Q N 0.283 120.131 119.800 0.080 0.000 2.077 435 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 435 Q C 2.134 178.102 176.000 -0.052 0.000 0.989 435 Q CA 2.390 58.209 55.803 0.027 0.000 0.853 435 Q CB -1.528 27.246 28.738 0.060 0.000 0.907 435 Q HN 0.398 nan 8.270 nan 0.000 0.418 436 S N 0.499 116.126 115.700 -0.122 0.000 2.374 436 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 436 S C 2.105 176.511 174.600 -0.325 0.000 1.037 436 S CA 1.815 59.871 58.200 -0.240 0.000 1.024 436 S CB -0.599 62.307 63.200 -0.489 0.000 0.861 436 S HN 0.848 nan 8.310 nan 0.000 0.456 437 I N -0.207 120.126 120.570 -0.396 0.000 2.480 437 I HA 0.160 4.329 4.170 -0.001 0.000 0.251 437 I C 2.403 178.423 176.117 -0.162 0.000 1.124 437 I CA 1.334 62.444 61.300 -0.317 0.000 1.444 437 I CB -1.057 36.722 38.000 -0.368 0.000 1.098 437 I HN 0.231 nan 8.210 nan 0.000 0.428 438 E N 1.900 122.034 120.200 -0.110 0.000 2.106 438 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 438 E C 2.189 178.754 176.600 -0.058 0.000 0.984 438 E CA 1.903 58.264 56.400 -0.066 0.000 0.806 438 E CB -1.320 28.356 29.700 -0.041 0.000 0.750 438 E HN 0.769 nan 8.360 nan 0.000 0.458 439 E N 0.350 120.514 120.200 -0.059 0.000 2.077 439 E HA 0.169 4.518 4.350 -0.001 0.000 0.193 439 E C 2.514 179.087 176.600 -0.045 0.000 0.989 439 E CA 1.880 58.255 56.400 -0.040 0.000 0.800 439 E CB -0.926 28.758 29.700 -0.026 0.000 0.746 439 E HN 0.909 nan 8.360 nan 0.000 0.452 440 A N 0.682 123.460 122.820 -0.069 0.000 1.969 440 A HA 0.095 4.414 4.320 -0.001 0.000 0.218 440 A C 2.724 180.276 177.584 -0.053 0.000 1.169 440 A CA 2.924 54.923 52.037 -0.063 0.000 0.635 440 A CB -0.886 18.058 19.000 -0.092 0.000 0.810 440 A HN 0.726 nan 8.150 nan 0.000 0.445 441 R N 0.485 120.950 120.500 -0.059 0.000 2.119 441 R HA -0.226 4.114 4.340 -0.001 0.000 0.246 441 R C 2.402 178.682 176.300 -0.034 0.000 1.146 441 R CA 2.724 58.796 56.100 -0.047 0.000 0.962 441 R CB -2.181 28.091 30.300 -0.048 0.000 0.863 441 R HN 1.033 nan 8.270 nan 0.000 0.442 442 S N -0.820 114.861 115.700 -0.030 0.000 2.474 442 S HA 0.163 4.633 4.470 -0.001 0.000 0.235 442 S C 1.264 175.853 174.600 -0.018 0.000 0.997 442 S CA 1.075 59.262 58.200 -0.022 0.000 0.949 442 S CB -0.473 62.715 63.200 -0.019 0.000 0.766 442 S HN 1.035 nan 8.310 nan 0.000 0.517 627 P HA 0.763 nan 4.420 nan 0.000 0.275 627 P C -0.645 176.653 177.300 -0.004 0.000 1.227 627 P CA -0.690 62.425 63.100 0.025 0.000 0.781 627 P CB 0.598 32.306 31.700 0.013 0.000 0.906 628 L N -0.758 120.424 121.223 -0.068 0.000 2.397 628 L HA 0.895 5.235 4.340 -0.001 0.000 0.251 628 L C -0.372 176.354 176.870 -0.240 0.000 1.064 628 L CA -1.737 52.961 54.840 -0.237 0.000 0.859 628 L CB 0.970 42.911 42.059 -0.196 0.000 1.468 628 L HN 0.262 nan 8.230 nan 0.000 0.411 629 A N 0.381 122.955 122.820 -0.410 0.000 2.407 629 A HA 0.567 4.886 4.320 -0.001 0.000 0.248 629 A C -1.558 175.988 177.584 -0.064 0.000 1.082 629 A CA -1.141 50.748 52.037 -0.247 0.000 0.785 629 A CB -0.375 18.436 19.000 -0.314 0.000 1.020 629 A HN 0.724 nan 8.150 nan 0.000 0.489 630 P HA -0.206 nan 4.420 nan 0.000 0.220 630 P C 1.416 178.766 177.300 0.084 0.000 1.144 630 P CA 1.972 65.093 63.100 0.034 0.000 0.800 630 P CB -0.075 31.634 31.700 0.015 0.000 0.772 631 S N -2.601 113.167 115.700 0.113 0.000 2.406 631 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 631 S C 1.813 176.587 174.600 0.290 0.000 1.020 631 S CA 0.277 58.584 58.200 0.177 0.000 0.965 631 S CB -1.277 62.033 63.200 0.184 0.000 0.798 631 S HN 0.061 nan 8.310 nan 0.000 0.488 632 W N 2.539 123.847 121.300 0.014 0.000 2.418 632 W HA 0.052 4.711 4.660 -0.001 0.000 0.292 632 W C 2.920 179.471 176.519 0.054 0.000 1.213 632 W CA 0.653 58.021 57.345 0.038 0.000 1.283 632 W CB -1.194 28.293 29.460 0.046 0.000 1.119 632 W HN 0.402 nan 8.180 nan 0.000 0.542 633 I N -1.343 119.391 120.570 0.272 0.000 2.353 633 I HA 0.039 4.209 4.170 -0.001 0.000 0.248 633 I C 2.368 178.552 176.117 0.111 0.000 1.119 633 I CA 1.804 63.206 61.300 0.170 0.000 1.417 633 I CB -2.188 35.890 38.000 0.130 0.000 1.078 633 I HN 0.094 nan 8.210 nan 0.000 0.421 634 K N 1.263 121.724 120.400 0.102 0.000 2.032 634 K HA -0.076 4.244 4.320 -0.001 0.000 0.209 634 K C 2.298 178.929 176.600 0.051 0.000 1.048 634 K CA 2.121 58.447 56.287 0.066 0.000 0.927 634 K CB -1.719 30.817 32.500 0.060 0.000 0.712 634 K HN 0.529 nan 8.250 nan 0.000 0.441 635 V N 1.214 121.162 119.914 0.056 0.000 2.295 635 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 635 V C 3.159 179.260 176.094 0.011 0.000 1.049 635 V CA 2.741 65.051 62.300 0.017 0.000 1.024 635 V CB -0.902 30.909 31.823 -0.020 0.000 0.648 635 V HN 0.801 nan 8.190 nan 0.000 0.447 636 K N 0.192 120.612 120.400 0.034 0.000 2.009 636 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 636 K C 2.246 178.862 176.600 0.025 0.000 1.049 636 K CA 2.572 58.877 56.287 0.031 0.000 0.929 636 K CB -1.520 31.021 32.500 0.068 0.000 0.714 636 K HN 0.684 nan 8.250 nan 0.000 0.440 637 E N 0.413 120.634 120.200 0.035 0.000 2.058 637 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 637 E C 2.474 179.082 176.600 0.013 0.000 0.997 637 E CA 2.822 59.237 56.400 0.025 0.000 0.801 637 E CB -1.305 28.412 29.700 0.029 0.000 0.746 637 E HN 0.825 nan 8.360 nan 0.000 0.450 638 K N 0.361 120.768 120.400 0.011 0.000 2.103 638 K HA 0.259 4.579 4.320 -0.001 0.000 0.204 638 K C 2.391 178.989 176.600 -0.003 0.000 1.052 638 K CA 1.137 57.425 56.287 0.002 0.000 0.945 638 K CB -0.668 31.833 32.500 0.002 0.000 0.722 638 K HN 0.437 nan 8.250 nan 0.000 0.443 639 L N 0.447 121.670 121.223 -0.001 0.000 2.056 639 L HA -0.157 4.183 4.340 -0.001 0.000 0.207 639 L C 2.601 179.474 176.870 0.004 0.000 1.078 639 L CA 0.972 55.813 54.840 0.000 0.000 0.749 639 L CB -0.464 41.593 42.059 -0.003 0.000 0.901 639 L HN 0.207 nan 8.230 nan 0.000 0.433 640 V N 0.333 120.250 119.914 0.005 0.000 2.287 640 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 640 V C 3.046 179.138 176.094 -0.003 0.000 1.053 640 V CA 2.390 64.694 62.300 0.007 0.000 1.027 640 V CB -1.217 30.611 31.823 0.008 0.000 0.646 640 V HN 0.630 nan 8.190 nan 0.000 0.447 641 E N 0.138 120.333 120.200 -0.007 0.000 2.085 641 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 641 E C 2.218 178.801 176.600 -0.027 0.000 0.994 641 E CA 1.986 58.377 56.400 -0.016 0.000 0.801 641 E CB -0.940 28.752 29.700 -0.013 0.000 0.743 641 E HN 0.728 nan 8.360 nan 0.000 0.453 642 A N 1.028 123.832 122.820 -0.026 0.000 1.930 642 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 642 A C 2.599 180.150 177.584 -0.056 0.000 1.175 642 A CA 2.364 54.377 52.037 -0.040 0.000 0.627 642 A CB -0.739 18.243 19.000 -0.030 0.000 0.815 642 A HN 0.762 nan 8.150 nan 0.000 0.443 643 T N -2.349 112.185 114.554 -0.034 0.000 3.366 643 T HA 0.160 4.510 4.350 -0.001 0.000 0.249 643 T C 0.746 175.420 174.700 -0.044 0.000 1.028 643 T CA 0.956 63.033 62.100 -0.038 0.000 0.938 643 T CB -0.739 68.138 68.868 0.016 0.000 1.046 643 T HN 0.483 nan 8.240 nan 0.000 0.587 644 T N -3.672 110.847 114.554 -0.057 0.000 3.091 644 T HA 0.680 5.030 4.350 -0.001 0.000 0.277 644 T C 1.361 176.006 174.700 -0.092 0.000 0.996 644 T CA 0.096 62.158 62.100 -0.062 0.000 0.897 644 T CB 0.371 69.216 68.868 -0.037 0.000 1.109 644 T HN 0.370 nan 8.240 nan 0.000 0.534 645 A N 0.668 123.420 122.820 -0.113 0.000 2.226 645 A HA 0.491 4.811 4.320 -0.001 0.000 0.207 645 A C 0.590 178.060 177.584 -0.191 0.000 1.293 645 A CA -0.126 51.832 52.037 -0.132 0.000 0.968 645 A CB 0.463 19.401 19.000 -0.104 0.000 1.044 645 A HN 0.470 nan 8.150 nan 0.000 0.493 646 Q N -0.896 118.774 119.800 -0.217 0.000 2.365 646 Q HA 0.508 4.847 4.340 -0.001 0.000 0.269 646 Q C 0.018 175.784 176.000 -0.390 0.000 1.061 646 Q CA -0.767 54.836 55.803 -0.333 0.000 0.816 646 Q CB 2.031 30.585 28.738 -0.307 0.000 1.325 646 Q HN 0.249 nan 8.270 nan 0.000 0.446 647 R N 0.375 120.493 120.500 -0.637 0.000 2.115 647 R HA -0.040 4.299 4.340 -0.001 0.000 0.226 647 R C -0.067 175.968 176.300 -0.442 0.000 1.100 647 R CA 1.349 56.998 56.100 -0.750 0.000 0.980 647 R CB 0.103 29.473 30.300 -1.550 0.000 0.875 647 R HN 0.559 nan 8.270 nan 0.000 0.445 648 Y N -3.464 116.622 120.300 -0.357 0.000 2.670 648 Y HA 0.614 5.164 4.550 -0.001 0.000 0.334 648 Y C -1.170 174.668 175.900 -0.102 0.000 1.185 648 Y CA -1.816 56.188 58.100 -0.159 0.000 1.053 648 Y CB 1.156 39.537 38.460 -0.131 0.000 1.298 648 Y HN -0.337 nan 8.280 nan 0.000 0.459 649 L N 2.424 123.779 121.223 0.220 0.000 2.354 649 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 649 L C -0.798 176.213 176.870 0.236 0.000 1.005 649 L CA -1.178 53.752 54.840 0.151 0.000 0.819 649 L CB 2.051 44.165 42.059 0.092 0.000 1.311 649 L HN 0.872 nan 8.230 nan 0.000 0.423 650 N N 0.577 119.366 118.700 0.148 0.000 2.434 650 N HA 0.236 4.976 4.740 -0.001 0.000 0.266 650 N C 0.604 176.105 175.510 -0.015 0.000 1.223 650 N CA -0.663 52.451 53.050 0.106 0.000 0.972 650 N CB 0.749 39.270 38.487 0.058 0.000 1.207 650 N HN 0.519 nan 8.380 nan 0.000 0.525 651 R N -0.735 119.633 120.500 -0.220 0.000 2.103 651 R HA -0.157 4.182 4.340 -0.001 0.000 0.242 651 R C 1.179 177.300 176.300 -0.299 0.000 1.142 651 R CA 2.245 57.978 56.100 -0.612 0.000 0.960 651 R CB -0.612 29.256 30.300 -0.720 0.000 0.858 651 R HN 0.757 nan 8.270 nan 0.000 0.439 652 T N 0.502 114.958 114.554 -0.164 0.000 2.708 652 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 652 T C 1.444 176.099 174.700 -0.074 0.000 1.037 652 T CA 1.616 63.654 62.100 -0.102 0.000 1.146 652 T CB -0.124 68.705 68.868 -0.066 0.000 0.865 652 T HN 0.434 nan 8.240 nan 0.000 0.435 653 E N 0.364 120.532 120.200 -0.053 0.000 2.058 653 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 653 E C 2.378 178.962 176.600 -0.027 0.000 0.997 653 E CA 1.124 57.505 56.400 -0.032 0.000 0.801 653 E CB -0.282 29.408 29.700 -0.016 0.000 0.746 653 E HN 0.244 nan 8.360 nan 0.000 0.450 654 V N 1.594 121.496 119.914 -0.020 0.000 2.261 654 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 654 V C 2.118 178.190 176.094 -0.037 0.000 1.047 654 V CA 2.000 64.298 62.300 -0.004 0.000 1.015 654 V CB -0.547 31.317 31.823 0.069 0.000 0.642 654 V HN 0.247 nan 8.190 nan 0.000 0.446 655 E N 0.230 120.386 120.200 -0.073 0.000 2.130 655 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 655 E C 2.466 179.040 176.600 -0.042 0.000 0.998 655 E CA 1.851 58.212 56.400 -0.065 0.000 0.806 655 E CB -0.247 29.402 29.700 -0.085 0.000 0.738 655 E HN 0.721 nan 8.360 nan 0.000 0.459 656 K N 1.237 121.613 120.400 -0.040 0.000 2.001 656 K HA -0.109 4.211 4.320 -0.001 0.000 0.208 656 K C 1.856 178.443 176.600 -0.021 0.000 1.048 656 K CA 1.364 57.634 56.287 -0.028 0.000 0.932 656 K CB -1.040 31.443 32.500 -0.028 0.000 0.715 656 K HN 0.070 nan 8.250 nan 0.000 0.437 657 I N 0.668 121.226 120.570 -0.021 0.000 2.194 657 I HA -0.365 3.804 4.170 -0.001 0.000 0.246 657 I C 2.666 178.774 176.117 -0.014 0.000 1.093 657 I CA 1.366 62.657 61.300 -0.015 0.000 1.355 657 I CB -0.322 37.670 38.000 -0.014 0.000 1.046 657 I HN 0.456 nan 8.210 nan 0.000 0.413 658 C N 0.610 119.897 119.300 -0.022 0.000 2.462 658 C HA -0.124 4.336 4.460 -0.001 0.000 0.278 658 C C 2.555 177.541 174.990 -0.007 0.000 1.253 658 C CA 0.953 59.958 59.018 -0.022 0.000 1.713 658 C CB -1.405 26.313 27.740 -0.037 0.000 2.049 658 C HN 0.538 nan 8.230 nan 0.000 0.477 659 N N 1.382 120.076 118.700 -0.010 0.000 2.272 659 N HA -0.108 4.632 4.740 -0.001 0.000 0.185 659 N C 1.078 176.589 175.510 0.002 0.000 1.014 659 N CA 1.248 54.297 53.050 -0.003 0.000 0.870 659 N CB -0.504 37.978 38.487 -0.009 0.000 0.975 659 N HN 0.534 nan 8.380 nan 0.000 0.433 660 D N -0.672 119.728 120.400 0.000 0.000 2.219 660 D HA 0.015 4.655 4.640 -0.001 0.000 0.205 660 D C 1.163 177.470 176.300 0.012 0.000 0.970 660 D CA 0.810 54.812 54.000 0.004 0.000 0.851 660 D CB -0.134 40.666 40.800 -0.000 0.000 0.943 660 D HN 0.125 nan 8.370 nan 0.000 0.488 661 S N -1.102 114.608 115.700 0.018 0.000 2.575 661 S HA 0.295 4.765 4.470 -0.001 0.000 0.215 661 S C 1.521 176.145 174.600 0.041 0.000 0.966 661 S CA 0.490 58.710 58.200 0.033 0.000 0.911 661 S CB 0.957 64.183 63.200 0.044 0.000 0.780 661 S HN 0.418 nan 8.310 nan 0.000 0.514 662 G N 1.661 110.479 108.800 0.031 0.000 2.141 662 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.231 662 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.231 662 G C 0.025 174.950 174.900 0.043 0.000 0.984 662 G CA -0.410 44.710 45.100 0.033 0.000 0.660 662 G HN 0.508 nan 8.290 nan 0.000 0.525 663 I N 2.672 123.267 120.570 0.043 0.000 2.256 663 I HA 0.248 4.418 4.170 -0.001 0.000 0.294 663 I C 1.782 177.911 176.117 0.021 0.000 1.127 663 I CA 0.479 61.806 61.300 0.046 0.000 1.247 663 I CB 0.813 38.835 38.000 0.036 0.000 1.460 663 I HN 0.271 nan 8.210 nan 0.000 0.511 664 T N -0.141 114.428 114.554 0.026 0.000 3.040 664 T HA 0.000 4.350 4.350 -0.001 0.000 0.252 664 T C 0.816 175.527 174.700 0.018 0.000 1.064 664 T CA -0.080 62.030 62.100 0.016 0.000 1.110 664 T CB 0.090 68.967 68.868 0.015 0.000 0.921 664 T HN 0.379 nan 8.240 nan 0.000 0.480 665 D N 3.260 123.677 120.400 0.030 0.000 2.382 665 D HA 0.134 4.773 4.640 -0.001 0.000 0.259 665 D C -1.630 174.686 176.300 0.027 0.000 1.224 665 D CA -1.886 52.134 54.000 0.034 0.000 0.894 665 D CB 1.781 42.611 40.800 0.050 0.000 1.127 665 D HN 0.099 nan 8.370 nan 0.000 0.487 666 P HA -0.042 nan 4.420 nan 0.000 0.218 666 P C 1.209 178.531 177.300 0.037 0.000 1.149 666 P CA 0.873 63.991 63.100 0.031 0.000 0.817 666 P CB 0.255 31.978 31.700 0.038 0.000 0.785 667 G N -0.227 108.600 108.800 0.044 0.000 2.403 667 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 667 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 667 G C 1.597 176.522 174.900 0.042 0.000 1.154 667 G CA 0.358 45.489 45.100 0.051 0.000 0.784 667 G HN 0.277 nan 8.290 nan 0.000 0.538 668 E N 0.417 120.646 120.200 0.048 0.000 2.072 668 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 668 E C 2.632 179.191 176.600 -0.068 0.000 0.985 668 E CA 0.522 56.955 56.400 0.054 0.000 0.801 668 E CB -0.059 29.710 29.700 0.116 0.000 0.750 668 E HN 0.339 nan 8.360 nan 0.000 0.452 669 R N 0.442 120.901 120.500 -0.068 0.000 2.096 669 R HA -0.150 4.190 4.340 -0.001 0.000 0.240 669 R C 2.488 178.672 176.300 -0.194 0.000 1.139 669 R CA 1.911 57.932 56.100 -0.132 0.000 0.952 669 R CB -0.143 30.119 30.300 -0.062 0.000 0.854 669 R HN 0.067 nan 8.270 nan 0.000 0.436 670 K N -0.370 119.967 120.400 -0.105 0.000 2.148 670 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 670 K C 2.198 178.733 176.600 -0.109 0.000 1.050 670 K CA 1.672 57.899 56.287 -0.100 0.000 0.942 670 K CB -0.012 32.522 32.500 0.056 0.000 0.724 670 K HN 0.377 nan 8.250 nan 0.000 0.446 671 T N -0.318 114.181 114.554 -0.091 0.000 2.942 671 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 671 T C 1.844 176.415 174.700 -0.214 0.000 1.062 671 T CA 0.473 62.535 62.100 -0.064 0.000 1.139 671 T CB -0.120 68.776 68.868 0.047 0.000 0.883 671 T HN 0.052 nan 8.240 nan 0.000 0.468 672 L N 0.921 121.848 121.223 -0.493 0.000 2.072 672 L HA 0.301 4.641 4.340 -0.001 0.000 0.205 672 L C 2.272 178.906 176.870 -0.393 0.000 1.079 672 L CA 1.390 55.764 54.840 -0.777 0.000 0.752 672 L CB -0.807 40.532 42.059 -1.200 0.000 0.906 672 L HN 0.280 nan 8.230 nan 0.000 0.436 673 L N -0.574 120.399 121.223 -0.417 0.000 2.131 673 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 673 L C 2.484 179.199 176.870 -0.259 0.000 1.092 673 L CA 1.117 55.674 54.840 -0.472 0.000 0.759 673 L CB -1.352 40.097 42.059 -1.018 0.000 0.903 673 L HN 0.469 nan 8.230 nan 0.000 0.435 674 G N -1.193 107.530 108.800 -0.130 0.000 2.421 674 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 674 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 674 G C 1.481 176.421 174.900 0.067 0.000 1.143 674 G CA 0.427 45.568 45.100 0.068 0.000 0.784 674 G HN 0.367 nan 8.290 nan 0.000 0.541 675 Y N 0.875 121.119 120.300 -0.094 0.000 2.109 675 Y HA -0.025 4.524 4.550 -0.001 0.000 0.285 675 Y C 2.616 178.494 175.900 -0.037 0.000 1.131 675 Y CA 1.203 59.276 58.100 -0.045 0.000 1.121 675 Y CB -0.155 38.286 38.460 -0.031 0.000 0.987 675 Y HN 0.068 nan 8.280 nan 0.000 0.495 676 L N 0.678 121.813 121.223 -0.147 0.000 2.127 676 L HA -0.271 4.068 4.340 -0.001 0.000 0.211 676 L C 2.190 178.968 176.870 -0.152 0.000 1.089 676 L CA 1.813 56.528 54.840 -0.208 0.000 0.757 676 L CB -0.680 41.307 42.059 -0.119 0.000 0.899 676 L HN 0.400 nan 8.230 nan 0.000 0.434 677 N N 0.146 118.789 118.700 -0.095 0.000 2.080 677 N HA -0.190 4.550 4.740 -0.001 0.000 0.189 677 N C 1.602 177.069 175.510 -0.072 0.000 1.036 677 N CA 1.319 54.325 53.050 -0.073 0.000 0.846 677 N CB -0.047 38.411 38.487 -0.049 0.000 1.015 677 N HN 0.124 nan 8.380 nan 0.000 0.423 678 N N 0.050 118.713 118.700 -0.063 0.000 2.417 678 N HA -0.102 4.637 4.740 -0.001 0.000 0.187 678 N C 0.693 176.152 175.510 -0.085 0.000 1.027 678 N CA 0.714 53.736 53.050 -0.047 0.000 0.891 678 N CB -0.096 38.385 38.487 -0.010 0.000 0.956 678 N HN 0.455 nan 8.380 nan 0.000 0.442 679 L N -1.366 119.765 121.223 -0.153 0.000 2.693 679 L HA 0.274 4.613 4.340 -0.001 0.000 0.235 679 L C 1.190 178.009 176.870 -0.085 0.000 1.127 679 L CA -0.071 54.677 54.840 -0.153 0.000 0.914 679 L CB -0.055 41.835 42.059 -0.282 0.000 1.193 679 L HN 0.036 nan 8.230 nan 0.000 0.502 680 G N 0.988 109.757 108.800 -0.052 0.000 2.233 680 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.270 680 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.270 680 G C 0.822 175.723 174.900 0.002 0.000 1.011 680 G CA 0.890 45.987 45.100 -0.004 0.000 0.762 680 G HN 0.453 nan 8.290 nan 0.000 0.511 681 I N -1.534 119.016 120.570 -0.032 0.000 2.480 681 I HA 0.174 4.344 4.170 -0.001 0.000 0.251 681 I C 0.935 177.058 176.117 0.011 0.000 1.124 681 I CA 0.765 62.054 61.300 -0.018 0.000 1.444 681 I CB 0.188 38.158 38.000 -0.050 0.000 1.098 681 I HN 0.106 nan 8.210 nan 0.000 0.428 682 V N 1.903 121.817 119.914 0.002 0.000 2.777 682 V HA 0.340 4.460 4.120 -0.001 0.000 0.306 682 V C -0.559 175.548 176.094 0.021 0.000 1.112 682 V CA -0.641 61.678 62.300 0.032 0.000 0.917 682 V CB 2.687 34.518 31.823 0.014 0.000 1.018 682 V HN 0.035 nan 8.190 nan 0.000 0.426 683 L N 5.493 126.754 121.223 0.064 0.000 2.331 683 L HA 0.512 4.851 4.340 -0.001 0.000 0.278 683 L C -1.004 175.810 176.870 -0.093 0.000 1.106 683 L CA -0.282 54.531 54.840 -0.044 0.000 0.824 683 L CB 0.757 42.877 42.059 0.100 0.000 1.142 683 L HN 0.727 nan 8.230 nan 0.000 0.443 684 Y N 3.849 123.810 120.300 -0.565 0.000 2.362 684 Y HA 0.418 4.967 4.550 -0.001 0.000 0.326 684 Y C -1.539 173.954 175.900 -0.679 0.000 1.083 684 Y CA -1.104 56.714 58.100 -0.470 0.000 1.073 684 Y CB 1.261 39.548 38.460 -0.288 0.000 1.211 684 Y HN 0.316 nan 8.280 nan 0.000 0.433 685 F N 4.747 124.268 119.950 -0.715 0.000 2.307 685 F HA 0.445 4.971 4.527 -0.001 0.000 0.369 685 F C 1.202 176.527 175.800 -0.791 0.000 1.076 685 F CA 0.141 57.773 58.000 -0.612 0.000 1.149 685 F CB 0.933 39.710 39.000 -0.373 0.000 1.410 685 F HN 0.805 nan 8.300 nan 0.000 0.481 686 E N 1.950 121.717 120.200 -0.722 0.000 2.147 686 E HA -0.241 4.108 4.350 -0.001 0.000 0.199 686 E C 2.201 178.704 176.600 -0.162 0.000 1.005 686 E CA 1.717 57.880 56.400 -0.395 0.000 0.810 686 E CB -0.549 29.079 29.700 -0.119 0.000 0.736 686 E HN 0.678 nan 8.360 nan 0.000 0.460 687 A N -0.499 122.254 122.820 -0.113 0.000 1.930 687 A HA 0.277 4.596 4.320 -0.001 0.000 0.217 687 A C 1.281 178.826 177.584 -0.064 0.000 1.175 687 A CA 0.850 52.847 52.037 -0.067 0.000 0.627 687 A CB -0.073 18.887 19.000 -0.066 0.000 0.815 687 A HN 0.409 nan 8.150 nan 0.000 0.443 688 L N 0.497 121.672 121.223 -0.081 0.000 2.436 688 L HA 0.302 4.641 4.340 -0.001 0.000 0.265 688 L C -0.458 176.434 176.870 0.036 0.000 1.168 688 L CA 0.305 55.117 54.840 -0.047 0.000 0.815 688 L CB 0.579 42.577 42.059 -0.101 0.000 1.109 688 L HN 0.145 nan 8.230 nan 0.000 0.462 689 D N 2.850 123.300 120.400 0.083 0.000 2.513 689 D HA 0.356 4.996 4.640 -0.001 0.000 0.295 689 D C -1.238 175.145 176.300 0.137 0.000 1.202 689 D CA -0.045 54.022 54.000 0.111 0.000 0.849 689 D CB 0.897 41.743 40.800 0.077 0.000 1.116 689 D HN 0.151 nan 8.370 nan 0.000 0.502 690 L N 1.349 122.681 121.223 0.181 0.000 2.555 690 L HA 0.171 4.511 4.340 -0.001 0.000 0.264 690 L C 1.063 178.030 176.870 0.163 0.000 0.972 690 L CA -0.169 54.751 54.840 0.134 0.000 0.876 690 L CB 1.579 43.707 42.059 0.114 0.000 1.216 690 L HN 0.003 nan 8.230 nan 0.000 0.415 691 S N 0.747 116.537 115.700 0.150 0.000 2.461 691 S HA -0.074 4.395 4.470 -0.001 0.000 0.228 691 S C 1.396 176.049 174.600 0.088 0.000 1.005 691 S CA 0.792 59.090 58.200 0.164 0.000 0.942 691 S CB -0.079 63.132 63.200 0.019 0.000 0.776 691 S HN 0.762 nan 8.310 nan 0.000 0.514 692 E N 1.293 121.510 120.200 0.027 0.000 2.118 692 E HA -0.021 4.329 4.350 -0.001 0.000 0.195 692 E C -0.015 176.536 176.600 -0.080 0.000 0.992 692 E CA 0.926 57.321 56.400 -0.010 0.000 0.804 692 E CB -0.018 29.664 29.700 -0.031 0.000 0.741 692 E HN 0.630 nan 8.360 nan 0.000 0.458 693 I N 1.035 121.448 120.570 -0.261 0.000 2.555 693 I HA 0.126 4.295 4.170 -0.001 0.000 0.275 693 I C -0.624 175.380 176.117 -0.189 0.000 1.082 693 I CA -0.464 60.529 61.300 -0.511 0.000 1.167 693 I CB 0.853 38.141 38.000 -1.186 0.000 1.312 693 I HN 0.095 nan 8.210 nan 0.000 0.493 694 Y N 4.913 125.195 120.300 -0.030 0.000 2.382 694 Y HA 0.352 4.901 4.550 -0.001 0.000 0.292 694 Y C 0.685 176.738 175.900 0.255 0.000 1.151 694 Y CA 0.584 58.761 58.100 0.128 0.000 1.198 694 Y CB 0.868 39.406 38.460 0.129 0.000 1.195 694 Y HN 0.170 nan 8.280 nan 0.000 0.530 695 V N 2.096 122.211 119.914 0.336 0.000 2.487 695 V HA 0.371 4.490 4.120 -0.001 0.000 0.298 695 V C -1.141 175.107 176.094 0.256 0.000 1.028 695 V CA -0.771 61.685 62.300 0.260 0.000 0.860 695 V CB 1.594 33.542 31.823 0.209 0.000 0.991 695 V HN 0.007 nan 8.190 nan 0.000 0.427 696 L N 3.328 124.715 121.223 0.273 0.000 2.333 696 L HA 0.557 4.897 4.340 -0.001 0.000 0.269 696 L C -0.215 176.837 176.870 0.304 0.000 1.010 696 L CA -0.420 54.634 54.840 0.356 0.000 0.818 696 L CB 1.721 44.095 42.059 0.525 0.000 1.306 696 L HN 0.667 nan 8.230 nan 0.000 0.430 697 D N 2.237 122.836 120.400 0.331 0.000 2.325 697 D HA 0.227 4.866 4.640 -0.001 0.000 0.251 697 D C -1.819 174.720 176.300 0.398 0.000 1.196 697 D CA -1.397 52.780 54.000 0.294 0.000 0.866 697 D CB 1.402 42.338 40.800 0.227 0.000 1.101 697 D HN 0.206 nan 8.370 nan 0.000 0.476 698 P HA -0.220 nan 4.420 nan 0.000 0.216 698 P C 1.016 178.542 177.300 0.377 0.000 1.154 698 P CA 1.222 64.508 63.100 0.310 0.000 0.865 698 P CB -0.000 31.829 31.700 0.215 0.000 0.789 699 H N -2.595 116.644 119.070 0.281 0.000 2.321 699 H HA -0.179 4.377 4.556 -0.001 0.000 0.300 699 H C 1.993 177.594 175.328 0.455 0.000 1.087 699 H CA 1.427 57.660 56.048 0.309 0.000 1.319 699 H CB -0.560 29.391 29.762 0.315 0.000 1.379 699 H HN 0.118 nan 8.280 nan 0.000 0.501 700 W N 1.400 122.946 121.300 0.410 0.000 2.325 700 W HA -0.215 4.445 4.660 -0.001 0.000 0.299 700 W C 2.207 178.974 176.519 0.414 0.000 1.215 700 W CA 1.703 59.315 57.345 0.444 0.000 1.244 700 W CB -0.556 29.091 29.460 0.312 0.000 1.140 700 W HN -0.044 nan 8.180 nan 0.000 0.523 701 V N -0.126 120.000 119.914 0.354 0.000 2.323 701 V HA -0.292 3.828 4.120 -0.001 0.000 0.244 701 V C 2.273 178.414 176.094 0.079 0.000 1.041 701 V CA 2.384 64.780 62.300 0.160 0.000 1.025 701 V CB -1.364 30.662 31.823 0.338 0.000 0.656 701 V HN 0.132 nan 8.190 nan 0.000 0.451 702 T N 1.778 116.405 114.554 0.122 0.000 2.607 702 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 702 T C 1.814 176.482 174.700 -0.054 0.000 1.049 702 T CA 2.464 64.589 62.100 0.041 0.000 1.162 702 T CB -0.457 68.441 68.868 0.051 0.000 0.863 702 T HN 0.646 nan 8.240 nan 0.000 0.424 703 I N 0.332 120.801 120.570 -0.168 0.000 2.830 703 I HA 0.255 4.424 4.170 -0.001 0.000 0.263 703 I C 2.281 178.289 176.117 -0.181 0.000 1.230 703 I CA 1.008 62.167 61.300 -0.236 0.000 1.480 703 I CB -0.758 36.898 38.000 -0.574 0.000 1.095 703 I HN 0.152 nan 8.210 nan 0.000 0.455 704 G N 1.032 109.697 108.800 -0.224 0.000 2.414 704 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.215 704 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.215 704 G C 1.666 176.363 174.900 -0.339 0.000 1.188 704 G CA 1.073 45.880 45.100 -0.488 0.000 0.783 704 G HN 0.383 nan 8.290 nan 0.000 0.537 705 V N -0.351 119.456 119.914 -0.178 0.000 2.407 705 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 705 V C 2.238 178.280 176.094 -0.087 0.000 1.055 705 V CA 2.223 64.457 62.300 -0.109 0.000 1.049 705 V CB -0.592 31.226 31.823 -0.008 0.000 0.662 705 V HN 0.454 nan 8.190 nan 0.000 0.455 706 Y N 1.552 121.752 120.300 -0.168 0.000 2.097 706 Y HA -0.227 4.323 4.550 -0.001 0.000 0.282 706 Y C 2.718 178.516 175.900 -0.170 0.000 1.152 706 Y CA 2.498 60.505 58.100 -0.154 0.000 1.136 706 Y CB -0.316 38.048 38.460 -0.160 0.000 0.975 706 Y HN 0.190 nan 8.280 nan 0.000 0.498 707 R N -0.236 120.164 120.500 -0.167 0.000 2.091 707 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 707 R C 2.094 178.219 176.300 -0.292 0.000 1.136 707 R CA 1.700 57.647 56.100 -0.255 0.000 0.959 707 R CB -0.372 29.788 30.300 -0.234 0.000 0.856 707 R HN 0.375 nan 8.270 nan 0.000 0.437 708 I N 1.330 121.737 120.570 -0.272 0.000 2.090 708 I HA -0.271 3.899 4.170 -0.001 0.000 0.236 708 I C 2.577 178.567 176.117 -0.211 0.000 1.064 708 I CA 1.574 62.738 61.300 -0.227 0.000 1.324 708 I CB -1.151 36.724 38.000 -0.208 0.000 1.044 708 I HN 0.213 nan 8.210 nan 0.000 0.399 709 I N -1.480 118.958 120.570 -0.221 0.000 2.361 709 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 709 I C 1.604 177.573 176.117 -0.247 0.000 1.133 709 I CA 1.810 62.993 61.300 -0.196 0.000 1.413 709 I CB -0.667 37.241 38.000 -0.152 0.000 1.073 709 I HN 0.223 nan 8.210 nan 0.000 0.424 710 N N 0.855 119.321 118.700 -0.391 0.000 2.251 710 N HA 0.117 4.857 4.740 -0.001 0.000 0.217 710 N C 0.270 175.608 175.510 -0.287 0.000 1.124 710 N CA -0.270 52.534 53.050 -0.410 0.000 0.843 710 N CB 0.461 38.488 38.487 -0.767 0.000 1.024 710 N HN 0.272 nan 8.380 nan 0.000 0.501 711 S N -0.228 115.341 115.700 -0.219 0.000 2.585 711 S HA 0.051 4.520 4.470 -0.001 0.000 0.273 711 S C 1.528 176.077 174.600 -0.086 0.000 1.339 711 S CA -0.502 57.615 58.200 -0.139 0.000 1.028 711 S CB 1.029 64.161 63.200 -0.114 0.000 0.906 711 S HN 0.397 nan 8.310 nan 0.000 0.528 712 S N 3.640 119.315 115.700 -0.042 0.000 2.428 712 S HA 0.021 4.491 4.470 -0.001 0.000 0.230 712 S C 1.331 175.927 174.600 -0.007 0.000 1.014 712 S CA 0.408 58.596 58.200 -0.019 0.000 0.957 712 S CB -0.215 62.988 63.200 0.006 0.000 0.784 712 S HN 0.717 nan 8.310 nan 0.000 0.499 713 K N 1.640 122.049 120.400 0.016 0.000 2.504 713 K HA 0.030 4.349 4.320 -0.001 0.000 0.195 713 K C 1.434 178.031 176.600 -0.005 0.000 1.036 713 K CA 1.314 57.613 56.287 0.019 0.000 0.984 713 K CB -0.366 32.174 32.500 0.067 0.000 0.788 713 K HN 0.776 nan 8.250 nan 0.000 0.488 714 T N -3.520 111.016 114.554 -0.031 0.000 3.182 714 T HA 0.242 4.591 4.350 -0.001 0.000 0.277 714 T C 1.208 175.878 174.700 -0.051 0.000 1.013 714 T CA -0.452 61.626 62.100 -0.037 0.000 0.900 714 T CB 0.443 69.278 68.868 -0.056 0.000 1.098 714 T HN -0.061 nan 8.240 nan 0.000 0.543 715 K N 2.161 122.530 120.400 -0.053 0.000 2.117 715 K HA -0.183 4.136 4.320 -0.001 0.000 0.215 715 K C 1.108 177.667 176.600 -0.068 0.000 1.053 715 K CA 2.061 58.313 56.287 -0.058 0.000 0.935 715 K CB -0.152 32.317 32.500 -0.051 0.000 0.719 715 K HN 0.488 nan 8.250 nan 0.000 0.460 716 N N -1.253 117.397 118.700 -0.083 0.000 2.282 716 N HA 0.090 4.830 4.740 -0.001 0.000 0.240 716 N C 0.363 175.805 175.510 -0.112 0.000 1.182 716 N CA 0.687 53.665 53.050 -0.120 0.000 0.874 716 N CB 1.767 40.143 38.487 -0.185 0.000 1.126 716 N HN 0.378 nan 8.380 nan 0.000 0.516 717 G N 1.107 109.887 108.800 -0.033 0.000 2.179 717 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.260 717 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.260 717 G C -0.194 174.816 174.900 0.184 0.000 0.977 717 G CA -0.007 45.117 45.100 0.040 0.000 0.641 717 G HN 0.592 nan 8.290 nan 0.000 0.533 718 H N -0.664 118.374 119.070 -0.053 0.000 2.594 718 H HA 0.480 5.036 4.556 -0.001 0.000 0.304 718 H C -0.396 174.914 175.328 -0.030 0.000 1.068 718 H CA -0.791 55.231 56.048 -0.044 0.000 1.308 718 H CB 1.783 31.526 29.762 -0.032 0.000 1.409 718 H HN 0.174 nan 8.280 nan 0.000 0.460 719 L N 4.837 126.105 121.223 0.075 0.000 2.264 719 L HA 0.171 4.511 4.340 -0.001 0.000 0.287 719 L C -0.045 176.847 176.870 0.037 0.000 1.039 719 L CA -0.425 54.435 54.840 0.033 0.000 0.829 719 L CB 0.510 42.567 42.059 -0.004 0.000 1.211 719 L HN 0.576 nan 8.230 nan 0.000 0.427 720 N N 2.814 121.530 118.700 0.027 0.000 2.555 720 N HA -0.008 4.732 4.740 -0.001 0.000 0.244 720 N C 1.223 176.730 175.510 -0.004 0.000 1.114 720 N CA 0.659 53.724 53.050 0.024 0.000 0.963 720 N CB 1.071 39.574 38.487 0.027 0.000 1.276 720 N HN 0.874 nan 8.380 nan 0.000 0.510 721 T N -0.200 114.341 114.554 -0.021 0.000 2.714 721 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 721 T C 1.910 176.584 174.700 -0.043 0.000 1.036 721 T CA 2.067 64.117 62.100 -0.084 0.000 1.148 721 T CB -0.475 68.323 68.868 -0.116 0.000 0.856 721 T HN 0.459 nan 8.240 nan 0.000 0.462 722 S N 2.078 117.771 115.700 -0.010 0.000 2.465 722 S HA 0.141 4.611 4.470 -0.001 0.000 0.241 722 S C 2.200 176.809 174.600 0.016 0.000 1.000 722 S CA 0.722 58.924 58.200 0.003 0.000 0.964 722 S CB -0.760 62.444 63.200 0.007 0.000 0.763 722 S HN 0.873 nan 8.310 nan 0.000 0.512 723 A N 0.939 123.770 122.820 0.017 0.000 2.208 723 A HA 0.425 4.745 4.320 -0.001 0.000 0.209 723 A C 1.990 179.621 177.584 0.077 0.000 1.161 723 A CA 0.093 52.166 52.037 0.060 0.000 0.782 723 A CB -0.576 18.458 19.000 0.056 0.000 0.816 723 A HN 0.521 nan 8.150 nan 0.000 0.477 724 L N -0.608 120.619 121.223 0.007 0.000 2.012 724 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 724 L C 2.822 179.692 176.870 0.001 0.000 1.073 724 L CA 1.387 56.205 54.840 -0.036 0.000 0.748 724 L CB -0.659 41.347 42.059 -0.090 0.000 0.891 724 L HN 0.489 nan 8.230 nan 0.000 0.431 725 G N -1.294 107.535 108.800 0.048 0.000 2.442 725 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 725 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 725 G C 1.446 176.405 174.900 0.098 0.000 1.141 725 G CA 1.037 46.185 45.100 0.080 0.000 0.763 725 G HN 0.426 nan 8.290 nan 0.000 0.554 726 Y N 1.060 121.363 120.300 0.005 0.000 2.184 726 Y HA 0.080 4.630 4.550 -0.001 0.000 0.290 726 Y C 2.546 178.440 175.900 -0.010 0.000 1.129 726 Y CA 1.058 59.160 58.100 0.004 0.000 1.144 726 Y CB -0.145 38.313 38.460 -0.003 0.000 0.995 726 Y HN 0.163 nan 8.280 nan 0.000 0.513 727 I N 0.001 120.508 120.570 -0.105 0.000 2.208 727 I HA -0.319 3.851 4.170 -0.001 0.000 0.245 727 I C 2.042 178.002 176.117 -0.261 0.000 1.097 727 I CA 1.488 62.660 61.300 -0.212 0.000 1.363 727 I CB -0.313 37.632 38.000 -0.092 0.000 1.051 727 I HN 0.266 nan 8.210 nan 0.000 0.413 728 L N -0.294 120.811 121.223 -0.197 0.000 2.446 728 L HA -0.001 4.339 4.340 -0.001 0.000 0.219 728 L C 1.514 178.380 176.870 -0.006 0.000 1.116 728 L CA 0.853 55.565 54.840 -0.213 0.000 0.844 728 L CB -0.220 41.637 42.059 -0.337 0.000 0.970 728 L HN 0.268 nan 8.230 nan 0.000 0.457 729 N N -1.096 117.593 118.700 -0.019 0.000 2.612 729 N HA -0.087 4.653 4.740 -0.001 0.000 0.224 729 N C 1.495 176.991 175.510 -0.023 0.000 1.051 729 N CA 0.230 53.320 53.050 0.067 0.000 0.889 729 N CB 0.341 38.896 38.487 0.113 0.000 1.449 729 N HN 0.053 nan 8.380 nan 0.000 0.442 730 E N 1.144 121.247 120.200 -0.162 0.000 2.389 730 E HA 0.148 4.498 4.350 -0.001 0.000 0.199 730 E C 0.318 176.759 176.600 -0.265 0.000 0.978 730 E CA 0.045 56.356 56.400 -0.148 0.000 0.912 730 E CB 0.334 30.026 29.700 -0.014 0.000 0.907 730 E HN 0.249 nan 8.360 nan 0.000 0.494 744 N N 0.917 119.602 118.700 -0.024 0.000 2.573 744 N HA -0.077 4.663 4.740 -0.001 0.000 0.187 744 N C 1.451 176.882 175.510 -0.132 0.000 1.107 744 N CA 0.462 53.486 53.050 -0.044 0.000 0.918 744 N CB 0.246 38.706 38.487 -0.046 0.000 0.966 744 N HN 0.575 nan 8.380 nan 0.000 0.448 745 K N 0.049 120.282 120.400 -0.278 0.000 2.211 745 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 745 K C 0.098 176.465 176.600 -0.388 0.000 1.050 745 K CA 0.836 56.842 56.287 -0.469 0.000 0.945 745 K CB -0.052 32.007 32.500 -0.735 0.000 0.732 745 K HN 0.105 nan 8.250 nan 0.000 0.451 746 F N 1.757 121.769 119.950 0.104 0.000 2.974 746 F HA 0.147 4.674 4.527 -0.001 0.000 0.292 746 F C 0.063 175.878 175.800 0.025 0.000 1.209 746 F CA -0.664 57.417 58.000 0.135 0.000 1.366 746 F CB 0.449 39.584 39.000 0.224 0.000 1.033 746 F HN -0.212 nan 8.300 nan 0.000 0.516 747 T N -0.542 114.015 114.554 0.004 0.000 2.909 747 T HA 0.331 4.680 4.350 -0.001 0.000 0.289 747 T C -0.902 173.685 174.700 -0.187 0.000 1.005 747 T CA -0.022 62.090 62.100 0.020 0.000 1.084 747 T CB 0.783 69.668 68.868 0.028 0.000 0.975 747 T HN 0.056 nan 8.240 nan 0.000 0.509 748 Y N 1.149 121.606 120.300 0.261 0.000 2.322 748 Y HA 0.369 4.919 4.550 -0.001 0.000 0.324 748 Y C 0.952 176.961 175.900 0.181 0.000 1.027 748 Y CA -1.194 57.067 58.100 0.268 0.000 1.179 748 Y CB 1.163 39.697 38.460 0.122 0.000 1.136 748 Y HN 0.746 nan 8.280 nan 0.000 0.449 749 T N -1.176 113.554 114.554 0.294 0.000 2.788 749 T HA 0.190 4.540 4.350 -0.001 0.000 0.280 749 T C 1.102 175.907 174.700 0.174 0.000 0.984 749 T CA -0.700 61.517 62.100 0.194 0.000 0.972 749 T CB 0.978 69.939 68.868 0.155 0.000 1.039 749 T HN 0.579 nan 8.240 nan 0.000 0.530 750 L N 0.685 121.979 121.223 0.118 0.000 1.997 750 L HA -0.041 4.298 4.340 -0.001 0.000 0.216 750 L C 2.338 179.259 176.870 0.085 0.000 1.074 750 L CA 1.884 56.775 54.840 0.085 0.000 0.763 750 L CB -1.325 40.772 42.059 0.062 0.000 0.890 750 L HN 0.772 nan 8.230 nan 0.000 0.434 751 L N -0.378 120.900 121.223 0.091 0.000 2.046 751 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 751 L C 2.413 179.350 176.870 0.112 0.000 1.077 751 L CA 1.843 56.731 54.840 0.080 0.000 0.747 751 L CB -0.656 41.438 42.059 0.057 0.000 0.896 751 L HN 0.446 nan 8.230 nan 0.000 0.432 752 E N -0.728 119.580 120.200 0.179 0.000 2.077 752 E HA -0.277 4.072 4.350 -0.001 0.000 0.193 752 E C 2.052 178.800 176.600 0.247 0.000 0.989 752 E CA 1.416 57.999 56.400 0.304 0.000 0.800 752 E CB -0.252 29.779 29.700 0.553 0.000 0.746 752 E HN 0.749 nan 8.360 nan 0.000 0.452 753 Q N 0.683 120.584 119.800 0.168 0.000 2.123 753 Q HA -0.082 4.257 4.340 -0.001 0.000 0.199 753 Q C 2.081 178.054 176.000 -0.045 0.000 0.966 753 Q CA 0.539 56.358 55.803 0.026 0.000 0.845 753 Q CB -0.190 28.548 28.738 -0.001 0.000 0.907 753 Q HN 0.044 nan 8.270 nan 0.000 0.439 754 R N 0.356 120.853 120.500 -0.005 0.000 2.096 754 R HA -0.182 4.158 4.340 -0.001 0.000 0.240 754 R C 2.040 178.328 176.300 -0.019 0.000 1.139 754 R CA 1.726 57.807 56.100 -0.032 0.000 0.952 754 R CB -1.003 29.310 30.300 0.022 0.000 0.854 754 R HN 0.437 nan 8.270 nan 0.000 0.436 755 Y N 0.801 121.048 120.300 -0.089 0.000 2.293 755 Y HA -0.152 4.398 4.550 -0.001 0.000 0.291 755 Y C 2.148 177.939 175.900 -0.182 0.000 1.137 755 Y CA 0.900 58.928 58.100 -0.120 0.000 1.202 755 Y CB -0.256 38.156 38.460 -0.079 0.000 0.990 755 Y HN -0.078 nan 8.280 nan 0.000 0.537 756 L N -0.194 120.981 121.223 -0.079 0.000 2.042 756 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 756 L C 2.256 178.959 176.870 -0.279 0.000 1.076 756 L CA 1.600 56.316 54.840 -0.206 0.000 0.749 756 L CB -0.888 41.036 42.059 -0.226 0.000 0.893 756 L HN 0.276 nan 8.230 nan 0.000 0.432 757 L N -1.084 119.975 121.223 -0.273 0.000 2.042 757 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 757 L C 2.205 178.947 176.870 -0.214 0.000 1.076 757 L CA 1.384 56.057 54.840 -0.279 0.000 0.749 757 L CB -0.833 40.957 42.059 -0.449 0.000 0.893 757 L HN 0.293 nan 8.230 nan 0.000 0.432 758 D N 0.295 120.516 120.400 -0.298 0.000 2.123 758 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 758 D C 2.231 178.195 176.300 -0.561 0.000 0.992 758 D CA 1.265 55.038 54.000 -0.379 0.000 0.833 758 D CB -0.103 40.410 40.800 -0.478 0.000 0.954 758 D HN 0.317 nan 8.370 nan 0.000 0.455 759 I N 0.381 120.497 120.570 -0.756 0.000 2.179 759 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 759 I C 2.553 178.338 176.117 -0.554 0.000 1.088 759 I CA 0.851 61.588 61.300 -0.938 0.000 1.357 759 I CB -0.129 37.345 38.000 -0.877 0.000 1.051 759 I HN -0.042 nan 8.210 nan 0.000 0.409 760 M N -0.077 119.364 119.600 -0.266 0.000 2.117 760 M HA -0.238 4.242 4.480 -0.001 0.000 0.262 760 M C 2.306 178.596 176.300 -0.017 0.000 1.065 760 M CA 1.785 57.057 55.300 -0.046 0.000 1.114 760 M CB -0.354 32.222 32.600 -0.040 0.000 1.361 760 M HN 0.097 nan 8.290 nan 0.000 0.408 761 K N -0.184 120.178 120.400 -0.064 0.000 2.057 761 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 761 K C 2.039 178.590 176.600 -0.082 0.000 1.049 761 K CA 1.413 57.682 56.287 -0.030 0.000 0.931 761 K CB -0.152 32.337 32.500 -0.018 0.000 0.714 761 K HN 0.168 nan 8.250 nan 0.000 0.440 762 Q N -0.292 119.372 119.800 -0.227 0.000 2.170 762 Q HA -0.095 4.245 4.340 -0.001 0.000 0.203 762 Q C 1.167 177.094 176.000 -0.121 0.000 0.976 762 Q CA 1.395 57.046 55.803 -0.254 0.000 0.858 762 Q CB 0.025 28.483 28.738 -0.466 0.000 0.907 762 Q HN 0.177 nan 8.270 nan 0.000 0.433 763 F N 0.742 120.669 119.950 -0.040 0.000 2.773 763 F HA 0.154 4.681 4.527 -0.001 0.000 0.304 763 F C 0.131 175.928 175.800 -0.005 0.000 1.129 763 F CA 0.055 58.051 58.000 -0.007 0.000 1.378 763 F CB -0.252 38.745 39.000 -0.005 0.000 1.095 763 F HN 0.063 nan 8.300 nan 0.000 0.565 764 E N -0.056 120.237 120.200 0.154 0.000 2.269 764 E HA -0.259 4.091 4.350 -0.001 0.000 0.223 764 E C 0.915 177.575 176.600 0.100 0.000 1.244 764 E CA 0.064 56.524 56.400 0.099 0.000 0.713 764 E CB -1.595 28.149 29.700 0.074 0.000 1.178 764 E HN 0.428 nan 8.360 nan 0.000 0.370 765 L N -1.325 119.962 121.223 0.108 0.000 2.554 765 L HA 0.206 4.545 4.340 -0.001 0.000 0.225 765 L C 0.992 177.898 176.870 0.061 0.000 1.104 765 L CA 0.577 55.461 54.840 0.075 0.000 0.866 765 L CB 0.578 42.680 42.059 0.071 0.000 1.047 765 L HN 0.523 nan 8.230 nan 0.000 0.468 766 C N -2.995 116.358 119.300 0.089 0.000 3.275 766 C HA 0.600 5.060 4.460 -0.001 0.000 0.340 766 C C -1.033 174.041 174.990 0.140 0.000 1.366 766 C CA -1.342 57.725 59.018 0.082 0.000 1.227 766 C CB 0.978 28.774 27.740 0.094 0.000 1.512 766 C HN 0.300 nan 8.230 nan 0.000 0.461 767 Y N -0.524 119.735 120.300 -0.068 0.000 2.715 767 Y HA 0.789 5.339 4.550 -0.001 0.000 0.331 767 Y C -1.115 174.401 175.900 -0.640 0.000 1.197 767 Y CA -0.746 57.205 58.100 -0.249 0.000 1.079 767 Y CB 0.550 38.878 38.460 -0.219 0.000 1.298 767 Y HN 0.762 nan 8.280 nan 0.000 0.477 768 D N 1.082 121.085 120.400 -0.661 0.000 2.317 768 D HA 0.143 4.783 4.640 -0.001 0.000 0.234 768 D C 0.620 176.697 176.300 -0.372 0.000 1.112 768 D CA -0.164 53.180 54.000 -1.092 0.000 0.840 768 D CB 1.570 41.785 40.800 -0.976 0.000 1.078 768 D HN 0.807 nan 8.370 nan 0.000 0.486 769 E N 2.710 122.684 120.200 -0.376 0.000 2.047 769 E HA 0.007 4.357 4.350 -0.001 0.000 0.191 769 E C 0.201 176.770 176.600 -0.052 0.000 0.987 769 E CA 0.631 56.944 56.400 -0.145 0.000 0.799 769 E CB 0.092 29.668 29.700 -0.207 0.000 0.752 769 E HN 0.488 nan 8.360 nan 0.000 0.449 770 G N -0.030 108.729 108.800 -0.069 0.000 2.635 770 G HA2 0.286 4.245 3.960 -0.001 0.000 0.295 770 G HA3 0.286 4.245 3.960 -0.001 0.000 0.295 770 G C -1.452 173.436 174.900 -0.021 0.000 1.359 770 G CA -0.762 44.283 45.100 -0.092 0.000 1.232 770 G HN -0.018 nan 8.290 nan 0.000 0.597 771 K N 1.766 122.165 120.400 -0.002 0.000 2.459 771 K HA 0.478 4.798 4.320 -0.001 0.000 0.218 771 K C 1.121 177.747 176.600 0.042 0.000 1.067 771 K CA -0.179 56.121 56.287 0.021 0.000 1.045 771 K CB 1.403 33.910 32.500 0.011 0.000 1.623 771 K HN 1.307 nan 8.250 nan 0.000 0.509 772 G N 1.211 110.062 108.800 0.086 0.000 2.162 772 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 772 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 772 G C -0.106 174.876 174.900 0.137 0.000 0.976 772 G CA -0.256 44.911 45.100 0.111 0.000 0.655 772 G HN 0.466 nan 8.290 nan 0.000 0.533 773 L N 0.394 121.685 121.223 0.114 0.000 2.287 773 L HA 0.785 5.124 4.340 -0.001 0.000 0.287 773 L C -0.726 176.197 176.870 0.088 0.000 1.022 773 L CA -0.560 54.318 54.840 0.063 0.000 0.814 773 L CB 0.830 42.846 42.059 -0.072 0.000 1.217 773 L HN -0.004 nan 8.230 nan 0.000 0.420 774 F N 4.348 124.191 119.950 -0.177 0.000 2.480 774 F HA 0.479 5.006 4.527 -0.001 0.000 0.329 774 F C 0.319 175.931 175.800 -0.313 0.000 1.091 774 F CA -0.630 57.229 58.000 -0.234 0.000 0.972 774 F CB 1.797 40.698 39.000 -0.164 0.000 1.150 774 F HN 0.245 nan 8.300 nan 0.000 0.467 775 I N 4.238 124.543 120.570 -0.441 0.000 2.353 775 I HA 0.306 4.476 4.170 -0.001 0.000 0.293 775 I C -0.396 175.565 176.117 -0.259 0.000 0.992 775 I CA 0.003 61.039 61.300 -0.440 0.000 1.268 775 I CB 1.003 38.528 38.000 -0.791 0.000 1.387 775 I HN 0.335 nan 8.210 nan 0.000 0.478 776 I N 8.761 129.273 120.570 -0.096 0.000 2.442 776 I HA 0.252 4.422 4.170 -0.001 0.000 0.279 776 I C -1.705 174.390 176.117 -0.037 0.000 1.081 776 I CA -1.450 59.822 61.300 -0.045 0.000 1.197 776 I CB 0.936 38.917 38.000 -0.032 0.000 1.394 776 I HN 0.413 nan 8.210 nan 0.000 0.488 777 P HA -0.188 nan 4.420 nan 0.000 0.216 777 P C 1.627 178.885 177.300 -0.070 0.000 1.150 777 P CA 1.290 64.372 63.100 -0.029 0.000 0.837 777 P CB 0.131 31.833 31.700 0.004 0.000 0.786 778 S N -1.611 114.052 115.700 -0.062 0.000 2.447 778 S HA -0.114 4.355 4.470 -0.001 0.000 0.233 778 S C 1.676 176.217 174.600 -0.099 0.000 1.006 778 S CA 1.160 59.308 58.200 -0.085 0.000 0.957 778 S CB -1.331 61.835 63.200 -0.056 0.000 0.773 778 S HN 0.264 nan 8.310 nan 0.000 0.507 779 N N 0.337 118.990 118.700 -0.079 0.000 2.325 779 N HA 0.301 5.041 4.740 -0.001 0.000 0.182 779 N C -0.216 175.250 175.510 -0.073 0.000 1.088 779 N CA -0.228 52.777 53.050 -0.075 0.000 0.879 779 N CB 0.050 38.498 38.487 -0.064 0.000 0.983 779 N HN 0.339 nan 8.380 nan 0.000 0.471 780 L N 2.280 123.463 121.223 -0.067 0.000 2.516 780 L HA 0.027 4.366 4.340 -0.001 0.000 0.288 780 L C -1.999 174.837 176.870 -0.056 0.000 1.246 780 L CA -1.213 53.599 54.840 -0.047 0.000 0.844 780 L CB -0.132 41.912 42.059 -0.026 0.000 1.106 780 L HN -0.159 nan 8.230 nan 0.000 0.509 781 P HA -0.062 nan 4.420 nan 0.000 0.267 781 P C 0.612 177.937 177.300 0.042 0.000 1.201 781 P CA 0.099 63.196 63.100 -0.006 0.000 0.775 781 P CB 0.461 32.161 31.700 -0.001 0.000 0.854 782 T N -1.542 113.039 114.554 0.045 0.000 3.055 782 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 782 T C 0.410 175.209 174.700 0.165 0.000 1.111 782 T CA 0.669 62.848 62.100 0.131 0.000 1.118 782 T CB -0.250 68.725 68.868 0.180 0.000 0.909 782 T HN 0.500 nan 8.240 nan 0.000 0.501 783 Q N 0.965 120.789 119.800 0.039 0.000 2.421 783 Q HA 0.720 5.059 4.340 -0.001 0.000 0.280 783 Q C -0.955 174.995 176.000 -0.083 0.000 1.085 783 Q CA -1.196 54.543 55.803 -0.106 0.000 0.807 783 Q CB 2.669 31.343 28.738 -0.107 0.000 1.405 783 Q HN 0.574 nan 8.270 nan 0.000 0.419 784 I N -2.523 117.947 120.570 -0.166 0.000 3.002 784 I HA 0.490 4.659 4.170 -0.001 0.000 0.310 784 I C -0.459 175.596 176.117 -0.103 0.000 1.087 784 I CA -0.952 60.301 61.300 -0.078 0.000 1.017 784 I CB 2.026 40.039 38.000 0.022 0.000 1.226 784 I HN 0.349 nan 8.210 nan 0.000 0.443 785 D N 1.687 122.054 120.400 -0.055 0.000 2.317 785 D HA -0.069 4.571 4.640 -0.001 0.000 0.211 785 D C 0.676 176.950 176.300 -0.045 0.000 0.966 785 D CA 1.124 55.094 54.000 -0.051 0.000 0.876 785 D CB -0.120 40.661 40.800 -0.031 0.000 0.927 785 D HN 0.721 nan 8.370 nan 0.000 0.519 786 N N 0.236 118.919 118.700 -0.030 0.000 2.401 786 N HA -0.032 4.708 4.740 -0.001 0.000 0.264 786 N C -0.267 175.233 175.510 -0.017 0.000 1.238 786 N CA -0.225 52.819 53.050 -0.011 0.000 0.889 786 N CB -0.202 38.298 38.487 0.022 0.000 1.196 786 N HN 0.046 nan 8.380 nan 0.000 0.511 787 E N 2.133 122.278 120.200 -0.092 0.000 2.366 787 E HA 0.149 4.498 4.350 -0.001 0.000 0.266 787 E C -1.819 174.740 176.600 -0.068 0.000 1.015 787 E CA -1.188 55.131 56.400 -0.136 0.000 0.906 787 E CB 0.788 30.259 29.700 -0.382 0.000 0.979 787 E HN 0.296 nan 8.360 nan 0.000 0.443 788 P HA 0.426 nan 4.420 nan 0.000 0.287 788 P C -0.846 176.461 177.300 0.011 0.000 1.296 788 P CA -0.329 62.778 63.100 0.012 0.000 0.811 788 P CB 1.140 32.869 31.700 0.047 0.000 1.211 794 E N 0.249 120.467 120.200 0.030 0.000 2.165 794 E HA -0.166 4.183 4.350 -0.001 0.000 0.203 794 E C -1.524 175.097 176.600 0.035 0.000 1.335 794 E CA 1.028 57.449 56.400 0.035 0.000 0.708 794 E CB -2.031 27.692 29.700 0.038 0.000 1.105 794 E HN 0.613 nan 8.360 nan 0.000 0.346 795 P HA 0.347 nan 4.420 nan 0.000 0.271 795 P C 0.608 177.929 177.300 0.036 0.000 1.216 795 P CA -0.607 62.515 63.100 0.037 0.000 0.771 795 P CB 1.010 32.733 31.700 0.037 0.000 0.864 796 L N 4.296 125.540 121.223 0.034 0.000 2.499 796 L HA 0.093 4.433 4.340 -0.001 0.000 0.273 796 L C 0.201 177.094 176.870 0.038 0.000 1.195 796 L CA 0.218 55.075 54.840 0.028 0.000 0.882 796 L CB 0.002 42.066 42.059 0.007 0.000 1.133 796 L HN 0.358 nan 8.230 nan 0.000 0.483 797 R N 5.808 126.340 120.500 0.055 0.000 2.476 797 R HA 0.479 4.819 4.340 -0.001 0.000 0.305 797 R C -1.678 174.698 176.300 0.128 0.000 0.965 797 R CA -0.593 55.545 56.100 0.063 0.000 0.867 797 R CB 1.989 32.309 30.300 0.034 0.000 1.176 797 R HN 0.529 nan 8.270 nan 0.000 0.447 798 F N 4.479 124.357 119.950 -0.120 0.000 2.588 798 F HA 0.520 5.046 4.527 -0.001 0.000 0.314 798 F C -1.167 174.530 175.800 -0.172 0.000 1.134 798 F CA -1.046 56.840 58.000 -0.191 0.000 0.961 798 F CB 1.422 40.241 39.000 -0.303 0.000 1.239 798 F HN 0.451 nan 8.300 nan 0.000 0.448 799 I N 5.984 126.190 120.570 -0.606 0.000 2.647 799 I HA 0.617 4.787 4.170 -0.001 0.000 0.295 799 I C -1.781 174.068 176.117 -0.447 0.000 1.078 799 I CA -0.906 60.160 61.300 -0.390 0.000 1.048 799 I CB 2.188 40.068 38.000 -0.200 0.000 1.239 799 I HN 0.676 nan 8.210 nan 0.000 0.421 800 M N 6.486 125.941 119.600 -0.242 0.000 2.167 800 M HA 0.401 4.881 4.480 -0.001 0.000 0.333 800 M C -0.850 175.474 176.300 0.040 0.000 1.030 800 M CA -0.550 54.666 55.300 -0.140 0.000 0.963 800 M CB 1.737 34.280 32.600 -0.096 0.000 1.589 800 M HN 0.459 nan 8.290 nan 0.000 0.431 801 K N 2.997 123.430 120.400 0.055 0.000 2.185 801 K HA 0.464 4.784 4.320 -0.001 0.000 0.269 801 K C -1.949 174.699 176.600 0.080 0.000 0.987 801 K CA -0.181 56.166 56.287 0.100 0.000 0.865 801 K CB 0.918 33.458 32.500 0.066 0.000 1.090 801 K HN 0.508 nan 8.250 nan 0.000 0.450 802 Y N 2.142 122.420 120.300 -0.037 0.000 2.457 802 Y HA 0.102 4.651 4.550 -0.001 0.000 0.333 802 Y C 1.152 177.047 175.900 -0.008 0.000 1.119 802 Y CA -0.624 57.461 58.100 -0.025 0.000 1.143 802 Y CB 1.531 39.948 38.460 -0.073 0.000 1.230 802 Y HN 0.834 nan 8.280 nan 0.000 0.469 803 D N 0.753 121.253 120.400 0.166 0.000 2.123 803 D HA -0.193 4.447 4.640 -0.001 0.000 0.200 803 D C -0.124 176.292 176.300 0.193 0.000 0.976 803 D CA 1.427 55.511 54.000 0.139 0.000 0.831 803 D CB 0.008 40.873 40.800 0.109 0.000 0.974 803 D HN 0.490 nan 8.370 nan 0.000 0.469 804 Y N -0.545 119.804 120.300 0.082 0.000 2.504 804 Y HA 0.449 4.999 4.550 -0.001 0.000 0.344 804 Y C -1.907 173.982 175.900 -0.018 0.000 1.023 804 Y CA -1.578 56.530 58.100 0.013 0.000 1.020 804 Y CB 1.835 40.286 38.460 -0.016 0.000 1.282 804 Y HN -0.095 nan 8.280 nan 0.000 0.454 805 L N 8.394 129.108 121.223 -0.848 0.000 2.366 805 L HA 0.661 5.000 4.340 -0.001 0.000 0.266 805 L C -2.821 173.526 176.870 -0.871 0.000 1.010 805 L CA -2.188 52.146 54.840 -0.844 0.000 0.879 805 L CB 0.826 42.401 42.059 -0.808 0.000 1.228 805 L HN 0.443 nan 8.230 nan 0.000 0.439 806 P HA 0.122 nan 4.420 nan 0.000 0.265 806 P C 0.681 177.805 177.300 -0.294 0.000 1.187 806 P CA 0.221 63.086 63.100 -0.392 0.000 0.766 806 P CB 0.671 31.989 31.700 -0.636 0.000 0.820 807 S N 0.676 116.287 115.700 -0.148 0.000 2.419 807 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 807 S C 1.522 176.094 174.600 -0.047 0.000 1.016 807 S CA 1.592 59.741 58.200 -0.085 0.000 0.974 807 S CB -1.462 61.724 63.200 -0.023 0.000 0.786 807 S HN 0.610 nan 8.310 nan 0.000 0.492 808 T N -0.152 114.407 114.554 0.009 0.000 3.148 808 T HA 0.256 4.606 4.350 -0.001 0.000 0.253 808 T C 1.580 176.318 174.700 0.063 0.000 1.134 808 T CA 0.012 62.152 62.100 0.066 0.000 1.051 808 T CB -0.525 68.441 68.868 0.163 0.000 0.959 808 T HN 0.283 nan 8.240 nan 0.000 0.525 809 I N 0.725 121.290 120.570 -0.008 0.000 2.163 809 I HA -0.022 4.147 4.170 -0.001 0.000 0.240 809 I C 2.311 178.410 176.117 -0.030 0.000 1.081 809 I CA 0.879 62.175 61.300 -0.007 0.000 1.353 809 I CB -1.034 36.901 38.000 -0.107 0.000 1.054 809 I HN 0.243 nan 8.210 nan 0.000 0.407 810 I N 1.268 121.793 120.570 -0.076 0.000 2.142 810 I HA -0.149 4.021 4.170 -0.001 0.000 0.240 810 I C -0.415 175.655 176.117 -0.078 0.000 1.078 810 I CA 1.893 63.135 61.300 -0.096 0.000 1.343 810 I CB -1.780 36.138 38.000 -0.137 0.000 1.046 810 I HN 0.093 nan 8.210 nan 0.000 0.405 811 P HA -0.179 nan 4.420 nan 0.000 0.216 811 P C 1.675 178.973 177.300 -0.002 0.000 1.153 811 P CA 1.713 64.797 63.100 -0.026 0.000 0.858 811 P CB -0.089 31.604 31.700 -0.011 0.000 0.789 812 R N -1.258 119.247 120.500 0.009 0.000 2.090 812 R HA -0.044 4.296 4.340 -0.001 0.000 0.228 812 R C 2.238 178.528 176.300 -0.017 0.000 1.110 812 R CA 0.771 56.880 56.100 0.015 0.000 0.973 812 R CB -1.163 29.169 30.300 0.052 0.000 0.869 812 R HN 0.150 nan 8.270 nan 0.000 0.440 813 L N 0.838 122.047 121.223 -0.024 0.000 2.083 813 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 813 L C 2.093 178.913 176.870 -0.084 0.000 1.083 813 L CA 1.696 56.509 54.840 -0.045 0.000 0.752 813 L CB -0.219 41.814 42.059 -0.044 0.000 0.899 813 L HN 0.173 nan 8.230 nan 0.000 0.433 814 M N -1.341 118.207 119.600 -0.087 0.000 2.117 814 M HA -0.230 4.249 4.480 -0.001 0.000 0.262 814 M C 2.226 178.382 176.300 -0.239 0.000 1.065 814 M CA 1.867 57.098 55.300 -0.114 0.000 1.114 814 M CB -0.334 32.249 32.600 -0.028 0.000 1.361 814 M HN 0.267 nan 8.290 nan 0.000 0.408 815 I N 0.083 120.543 120.570 -0.183 0.000 2.361 815 I HA -0.235 3.934 4.170 -0.001 0.000 0.251 815 I C 2.476 178.410 176.117 -0.306 0.000 1.133 815 I CA 1.329 62.458 61.300 -0.283 0.000 1.413 815 I CB -0.338 37.608 38.000 -0.089 0.000 1.073 815 I HN 0.220 nan 8.210 nan 0.000 0.424 816 A N -0.993 121.714 122.820 -0.189 0.000 2.016 816 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 816 A C 2.004 179.497 177.584 -0.153 0.000 1.162 816 A CA 1.136 53.090 52.037 -0.138 0.000 0.662 816 A CB -0.176 18.785 19.000 -0.065 0.000 0.812 816 A HN 0.315 nan 8.150 nan 0.000 0.450 817 M N -0.144 119.347 119.600 -0.182 0.000 2.313 817 M HA 0.090 4.570 4.480 -0.001 0.000 0.273 817 M C 1.734 177.920 176.300 -0.190 0.000 1.049 817 M CA 0.094 55.320 55.300 -0.123 0.000 1.004 817 M CB 0.151 32.706 32.600 -0.074 0.000 1.461 817 M HN 0.642 nan 8.290 nan 0.000 0.514 818 Q N -0.913 118.640 119.800 -0.411 0.000 2.173 818 Q HA -0.250 4.090 4.340 -0.001 0.000 0.208 818 Q C 0.997 176.821 176.000 -0.293 0.000 0.989 818 Q CA 1.900 57.365 55.803 -0.564 0.000 0.872 818 Q CB -0.806 27.204 28.738 -1.214 0.000 0.909 818 Q HN 0.447 nan 8.270 nan 0.000 0.420 819 H N 0.677 119.668 119.070 -0.131 0.000 2.521 819 H HA 0.008 4.564 4.556 -0.001 0.000 0.286 819 H C 1.062 176.382 175.328 -0.015 0.000 1.034 819 H CA 1.328 57.340 56.048 -0.059 0.000 1.278 819 H CB 0.187 29.921 29.762 -0.046 0.000 1.386 819 H HN 0.582 nan 8.280 nan 0.000 0.567 820 Q N 0.045 119.902 119.800 0.096 0.000 2.247 820 Q HA 0.218 4.558 4.340 -0.001 0.000 0.211 820 Q C 0.080 176.131 176.000 0.085 0.000 0.861 820 Q CA -0.138 55.728 55.803 0.104 0.000 0.949 820 Q CB 1.103 29.932 28.738 0.152 0.000 1.115 820 Q HN 0.305 nan 8.270 nan 0.000 0.507 821 I N 1.843 122.446 120.570 0.055 0.000 2.329 821 I HA 0.006 4.175 4.170 -0.001 0.000 0.295 821 I C 0.882 177.048 176.117 0.081 0.000 1.109 821 I CA 0.123 61.463 61.300 0.066 0.000 1.297 821 I CB 0.513 38.547 38.000 0.057 0.000 1.433 821 I HN 0.172 nan 8.210 nan 0.000 0.509 822 L N 4.449 125.722 121.223 0.082 0.000 2.408 822 L HA 0.130 4.470 4.340 -0.001 0.000 0.215 822 L C 0.391 177.302 176.870 0.068 0.000 1.081 822 L CA 0.777 55.660 54.840 0.072 0.000 0.840 822 L CB 0.119 42.217 42.059 0.064 0.000 1.002 822 L HN 0.588 nan 8.230 nan 0.000 0.468 823 D N 0.212 120.660 120.400 0.080 0.000 2.895 823 D HA 0.158 4.798 4.640 -0.001 0.000 0.350 823 D C -0.004 176.350 176.300 0.090 0.000 1.389 823 D CA -0.137 53.907 54.000 0.074 0.000 0.812 823 D CB 0.677 41.517 40.800 0.067 0.000 1.164 823 D HN -0.014 nan 8.370 nan 0.000 0.455 824 R N 0.067 120.626 120.500 0.098 0.000 3.946 824 R HA -0.182 4.157 4.340 -0.001 0.000 0.329 824 R C 0.137 176.533 176.300 0.161 0.000 1.209 824 R CA 0.559 56.735 56.100 0.127 0.000 0.909 824 R CB -2.148 28.234 30.300 0.137 0.000 1.355 824 R HN 0.369 nan 8.270 nan 0.000 0.539 825 M N 2.037 121.735 119.600 0.163 0.000 3.254 825 M HA 0.016 4.495 4.480 -0.001 0.000 0.257 825 M C 0.493 176.959 176.300 0.277 0.000 1.490 825 M CA 0.994 56.436 55.300 0.237 0.000 1.620 825 M CB 0.022 32.748 32.600 0.211 0.000 1.157 825 M HN 0.049 nan 8.290 nan 0.000 0.541 826 Q N 1.796 121.779 119.800 0.306 0.000 2.281 826 Q HA 0.553 4.892 4.340 -0.001 0.000 0.263 826 Q C -1.613 174.555 176.000 0.281 0.000 0.989 826 Q CA -1.009 54.885 55.803 0.151 0.000 0.852 826 Q CB 1.171 29.946 28.738 0.062 0.000 1.337 826 Q HN 0.607 nan 8.270 nan 0.000 0.418 827 W N 1.115 122.414 121.300 -0.001 0.000 3.307 827 W HA 0.616 5.276 4.660 -0.001 0.000 0.325 827 W C 0.787 177.241 176.519 -0.107 0.000 1.255 827 W CA -1.284 56.036 57.345 -0.041 0.000 1.006 827 W CB 0.857 30.305 29.460 -0.019 0.000 1.608 827 W HN 0.568 nan 8.180 nan 0.000 0.620 828 R N -1.057 119.385 120.500 -0.096 0.000 2.120 828 R HA -0.123 4.217 4.340 -0.001 0.000 0.234 828 R C 0.578 176.500 176.300 -0.630 0.000 1.123 828 R CA 1.550 57.367 56.100 -0.472 0.000 0.975 828 R CB -0.280 29.561 30.300 -0.765 0.000 0.866 828 R HN 0.603 nan 8.270 nan 0.000 0.446 829 Y N -1.523 118.650 120.300 -0.212 0.000 2.660 829 Y HA 0.440 4.990 4.550 -0.001 0.000 0.254 829 Y C 0.554 176.127 175.900 -0.545 0.000 1.176 829 Y CA -0.053 57.919 58.100 -0.214 0.000 1.195 829 Y CB 1.472 39.977 38.460 0.075 0.000 1.190 829 Y HN 0.064 nan 8.280 nan 0.000 0.535 830 G N 0.512 108.557 108.800 -1.258 0.000 2.441 830 G HA2 0.612 4.572 3.960 -0.001 0.000 0.294 830 G HA3 0.612 4.572 3.960 -0.001 0.000 0.294 830 G C -1.516 172.444 174.900 -1.565 0.000 1.393 830 G CA -0.979 43.258 45.100 -1.439 0.000 0.796 830 G HN 0.010 nan 8.290 nan 0.000 0.494 831 M N -1.136 117.878 119.600 -0.977 0.000 2.534 831 M HA 0.746 5.226 4.480 -0.001 0.000 0.280 831 M C -1.920 174.308 176.300 -0.120 0.000 1.217 831 M CA -1.019 54.011 55.300 -0.450 0.000 0.893 831 M CB 2.082 34.530 32.600 -0.253 0.000 1.730 831 M HN 0.419 nan 8.290 nan 0.000 0.483 832 V N 3.357 123.309 119.914 0.062 0.000 2.384 832 V HA 0.536 4.655 4.120 -0.001 0.000 0.287 832 V C -0.463 175.689 176.094 0.097 0.000 1.020 832 V CA -0.521 61.853 62.300 0.122 0.000 0.850 832 V CB 1.646 33.582 31.823 0.190 0.000 0.987 832 V HN 0.735 nan 8.190 nan 0.000 0.436 833 L N 5.556 126.842 121.223 0.105 0.000 2.295 833 L HA 0.618 4.957 4.340 -0.001 0.000 0.285 833 L C -0.051 176.951 176.870 0.220 0.000 1.035 833 L CA -0.537 54.396 54.840 0.154 0.000 0.806 833 L CB 1.392 43.544 42.059 0.155 0.000 1.214 833 L HN 0.500 nan 8.230 nan 0.000 0.426 834 K N 2.068 122.573 120.400 0.175 0.000 2.502 834 K HA 0.357 4.677 4.320 -0.001 0.000 0.254 834 K C -0.891 175.742 176.600 0.054 0.000 0.947 834 K CA -0.370 55.986 56.287 0.113 0.000 0.834 834 K CB 2.176 34.723 32.500 0.078 0.000 1.112 834 K HN 0.415 nan 8.250 nan 0.000 0.427 835 S N 2.435 118.087 115.700 -0.079 0.000 2.461 835 S HA 0.021 4.490 4.470 -0.001 0.000 0.322 835 S C 1.006 175.533 174.600 -0.122 0.000 1.063 835 S CA -0.475 57.616 58.200 -0.180 0.000 1.120 835 S CB 1.031 63.857 63.200 -0.624 0.000 0.968 835 S HN 0.728 nan 8.310 nan 0.000 0.467 836 Q N 3.176 122.933 119.800 -0.072 0.000 2.197 836 Q HA -0.170 4.170 4.340 -0.001 0.000 0.207 836 Q C 0.430 176.358 176.000 -0.119 0.000 0.984 836 Q CA 1.971 57.731 55.803 -0.072 0.000 0.869 836 Q CB 0.049 28.756 28.738 -0.051 0.000 0.906 836 Q HN 0.707 nan 8.270 nan 0.000 0.426 837 D N -0.869 119.425 120.400 -0.177 0.000 2.347 837 D HA -0.055 4.584 4.640 -0.001 0.000 0.215 837 D C 0.100 176.079 176.300 -0.534 0.000 0.976 837 D CA 0.799 54.605 54.000 -0.324 0.000 0.884 837 D CB 0.110 40.691 40.800 -0.365 0.000 0.915 837 D HN 0.456 nan 8.370 nan 0.000 0.526 838 H N 0.284 119.224 119.070 -0.217 0.000 2.528 838 H HA 0.231 4.786 4.556 -0.001 0.000 0.256 838 H C -0.400 174.844 175.328 -0.140 0.000 1.204 838 H CA -0.309 55.619 56.048 -0.200 0.000 0.955 838 H CB 0.068 29.624 29.762 -0.343 0.000 1.817 838 H HN -0.095 nan 8.280 nan 0.000 0.579 839 E N 0.350 120.521 120.200 -0.049 0.000 2.476 839 E HA -0.237 4.112 4.350 -0.001 0.000 0.251 839 E C 0.901 177.488 176.600 -0.021 0.000 1.130 839 E CA 0.532 56.914 56.400 -0.029 0.000 0.736 839 E CB -1.315 28.380 29.700 -0.009 0.000 1.298 839 E HN 0.962 nan 8.360 nan 0.000 0.400 840 G N -1.226 107.553 108.800 -0.036 0.000 2.147 840 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 840 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 840 G C 0.384 175.276 174.900 -0.014 0.000 1.005 840 G CA 0.411 45.497 45.100 -0.023 0.000 0.713 840 G HN 0.989 nan 8.290 nan 0.000 0.515 841 A N -0.612 122.184 122.820 -0.041 0.000 2.520 841 A HA 0.566 4.886 4.320 -0.001 0.000 0.235 841 A C 0.421 178.037 177.584 0.052 0.000 1.065 841 A CA 0.885 52.917 52.037 -0.008 0.000 0.764 841 A CB 0.565 19.533 19.000 -0.053 0.000 1.002 841 A HN 1.585 nan 8.150 nan 0.000 0.502 842 L N 1.966 123.266 121.223 0.128 0.000 2.349 842 L HA 0.718 5.057 4.340 -0.001 0.000 0.278 842 L C -0.058 176.926 176.870 0.192 0.000 0.996 842 L CA -0.397 54.538 54.840 0.159 0.000 0.825 842 L CB 1.513 43.634 42.059 0.103 0.000 1.243 842 L HN 0.835 nan 8.230 nan 0.000 0.412 843 A N 4.891 127.842 122.820 0.218 0.000 2.350 843 A HA 0.616 4.936 4.320 -0.001 0.000 0.324 843 A C -1.094 176.536 177.584 0.075 0.000 1.118 843 A CA -0.706 51.395 52.037 0.106 0.000 0.783 843 A CB 1.465 20.439 19.000 -0.043 0.000 1.236 843 A HN 0.668 nan 8.150 nan 0.000 0.457 844 K N 2.483 122.918 120.400 0.058 0.000 2.572 844 K HA 0.545 4.865 4.320 -0.001 0.000 0.244 844 K C -1.683 174.944 176.600 0.045 0.000 0.965 844 K CA -0.310 56.029 56.287 0.088 0.000 0.943 844 K CB 1.244 33.824 32.500 0.133 0.000 1.154 844 K HN 0.438 nan 8.250 nan 0.000 0.447 845 V N 5.345 125.254 119.914 -0.009 0.000 2.350 845 V HA 0.369 4.488 4.120 -0.001 0.000 0.276 845 V C -0.311 175.740 176.094 -0.072 0.000 1.028 845 V CA -0.756 61.515 62.300 -0.049 0.000 0.860 845 V CB 1.075 32.845 31.823 -0.088 0.000 0.990 845 V HN 0.553 nan 8.190 nan 0.000 0.453 846 V N 2.977 122.887 119.914 -0.006 0.000 2.789 846 V HA 1.012 5.131 4.120 -0.001 0.000 0.311 846 V C -0.158 175.938 176.094 0.003 0.000 1.073 846 V CA -0.583 61.737 62.300 0.032 0.000 0.921 846 V CB 1.930 33.901 31.823 0.247 0.000 1.009 846 V HN 1.024 nan 8.190 nan 0.000 0.426 847 A N 3.573 126.394 122.820 0.001 0.000 2.305 847 A HA 0.819 5.139 4.320 -0.001 0.000 0.322 847 A C -0.229 177.312 177.584 -0.072 0.000 1.187 847 A CA -0.511 51.495 52.037 -0.050 0.000 0.825 847 A CB 1.222 20.184 19.000 -0.064 0.000 1.164 847 A HN 0.911 nan 8.150 nan 0.000 0.498 848 E N 2.076 122.199 120.200 -0.129 0.000 2.141 848 E HA 0.243 4.592 4.350 -0.001 0.000 0.259 848 E C 0.324 176.792 176.600 -0.220 0.000 0.883 848 E CA -0.244 56.048 56.400 -0.179 0.000 0.744 848 E CB 1.325 30.950 29.700 -0.125 0.000 1.150 848 E HN 0.680 nan 8.360 nan 0.000 0.420 849 T N 3.332 117.705 114.554 -0.302 0.000 2.803 849 T HA -0.155 4.195 4.350 -0.001 0.000 0.269 849 T C 1.646 176.230 174.700 -0.194 0.000 1.052 849 T CA 1.112 63.052 62.100 -0.266 0.000 1.136 849 T CB 0.193 68.880 68.868 -0.302 0.000 0.864 849 T HN 0.353 nan 8.240 nan 0.000 0.467 850 K N 1.054 121.351 120.400 -0.172 0.000 1.991 850 K HA -0.155 4.164 4.320 -0.001 0.000 0.212 850 K C 1.373 177.904 176.600 -0.114 0.000 1.049 850 K CA 1.793 58.004 56.287 -0.126 0.000 0.932 850 K CB -0.153 32.281 32.500 -0.110 0.000 0.717 850 K HN 0.347 nan 8.250 nan 0.000 0.441 851 D N 0.561 120.889 120.400 -0.120 0.000 2.349 851 D HA -0.018 4.621 4.640 -0.001 0.000 0.224 851 D C -0.282 175.957 176.300 -0.102 0.000 1.029 851 D CA 0.371 54.305 54.000 -0.111 0.000 0.879 851 D CB 0.119 40.844 40.800 -0.125 0.000 0.906 851 D HN 0.106 nan 8.370 nan 0.000 0.528 852 S N 0.056 115.680 115.700 -0.128 0.000 3.484 852 S HA -0.171 4.298 4.470 -0.001 0.000 0.384 852 S C 0.169 174.717 174.600 -0.087 0.000 0.932 852 S CA 0.753 58.864 58.200 -0.149 0.000 1.293 852 S CB -2.103 61.033 63.200 -0.108 0.000 0.919 852 S HN 0.473 nan 8.310 nan 0.000 0.540 853 T N 0.637 115.122 114.554 -0.114 0.000 2.909 853 T HA 0.723 5.073 4.350 -0.001 0.000 0.299 853 T C -0.636 174.024 174.700 -0.067 0.000 1.073 853 T CA -0.806 61.267 62.100 -0.045 0.000 0.999 853 T CB 0.968 69.786 68.868 -0.082 0.000 1.098 853 T HN 0.370 nan 8.240 nan 0.000 0.477 854 I N 3.298 123.869 120.570 0.002 0.000 2.406 854 I HA 0.392 4.562 4.170 -0.001 0.000 0.290 854 I C -0.136 175.956 176.117 -0.043 0.000 0.999 854 I CA -0.716 60.572 61.300 -0.021 0.000 1.124 854 I CB 2.318 40.333 38.000 0.026 0.000 1.289 854 I HN 0.547 nan 8.210 nan 0.000 0.441 855 T N 6.928 121.457 114.554 -0.041 0.000 2.807 855 T HA 0.608 4.957 4.350 -0.001 0.000 0.279 855 T C -0.241 174.450 174.700 -0.016 0.000 0.993 855 T CA -0.359 61.716 62.100 -0.042 0.000 0.970 855 T CB 1.429 70.280 68.868 -0.029 0.000 0.950 855 T HN 0.269 nan 8.240 nan 0.000 0.441 856 I N 2.639 123.206 120.570 -0.005 0.000 2.382 856 I HA 0.593 4.762 4.170 -0.001 0.000 0.286 856 I C 0.036 176.168 176.117 0.024 0.000 1.002 856 I CA -0.944 60.361 61.300 0.008 0.000 1.135 856 I CB 1.390 39.396 38.000 0.011 0.000 1.288 856 I HN 0.653 nan 8.210 nan 0.000 0.448 857 A N 8.366 131.201 122.820 0.025 0.000 2.273 857 A HA 0.823 5.143 4.320 -0.001 0.000 0.315 857 A C -0.550 177.058 177.584 0.039 0.000 1.256 857 A CA -0.418 51.640 52.037 0.035 0.000 0.851 857 A CB 0.471 19.497 19.000 0.044 0.000 1.172 857 A HN 0.681 nan 8.150 nan 0.000 0.508 858 I N 1.574 122.167 120.570 0.038 0.000 2.474 858 I HA 0.426 4.596 4.170 -0.001 0.000 0.294 858 I C -0.033 176.125 176.117 0.067 0.000 1.005 858 I CA -0.519 60.818 61.300 0.062 0.000 1.113 858 I CB 2.039 40.074 38.000 0.059 0.000 1.289 858 I HN 0.753 nan 8.210 nan 0.000 0.436 859 Q N 4.314 124.164 119.800 0.083 0.000 2.333 859 Q HA 0.739 5.079 4.340 -0.001 0.000 0.267 859 Q C -0.704 175.338 176.000 0.069 0.000 1.012 859 Q CA -0.486 55.357 55.803 0.067 0.000 0.824 859 Q CB 2.438 31.212 28.738 0.062 0.000 1.290 859 Q HN 0.975 nan 8.270 nan 0.000 0.449 860 G N 1.033 109.865 108.800 0.054 0.000 2.324 860 G HA2 0.016 3.976 3.960 -0.001 0.000 0.293 860 G HA3 0.016 3.976 3.960 -0.001 0.000 0.293 860 G C -1.512 173.413 174.900 0.042 0.000 1.297 860 G CA -0.779 44.350 45.100 0.048 0.000 0.853 860 G HN 0.464 nan 8.290 nan 0.000 0.535 861 E N 0.428 120.651 120.200 0.038 0.000 2.422 861 E HA 0.277 4.626 4.350 -0.001 0.000 0.260 861 E C -1.357 175.267 176.600 0.040 0.000 1.108 861 E CA -0.200 56.221 56.400 0.035 0.000 0.943 861 E CB 1.043 30.761 29.700 0.031 0.000 0.961 861 E HN 0.392 nan 8.360 nan 0.000 0.443 862 P HA -0.219 nan 4.420 nan 0.000 0.214 862 P C 1.582 178.906 177.300 0.040 0.000 1.163 862 P CA 1.678 64.800 63.100 0.036 0.000 0.889 862 P CB 0.002 31.722 31.700 0.033 0.000 0.790 863 R N -0.554 119.971 120.500 0.042 0.000 2.083 863 R HA -0.160 4.180 4.340 -0.001 0.000 0.237 863 R C 2.036 178.378 176.300 0.071 0.000 1.137 863 R CA 2.291 58.421 56.100 0.049 0.000 0.951 863 R CB -1.325 29.001 30.300 0.043 0.000 0.851 863 R HN 0.119 nan 8.270 nan 0.000 0.434 864 C N 0.937 120.284 119.300 0.078 0.000 2.413 864 C HA -0.086 4.374 4.460 -0.001 0.000 0.276 864 C C 2.463 177.503 174.990 0.084 0.000 1.236 864 C CA 1.213 60.298 59.018 0.111 0.000 1.735 864 C CB -0.797 26.995 27.740 0.087 0.000 2.031 864 C HN 0.579 nan 8.230 nan 0.000 0.474 865 K N 0.698 121.138 120.400 0.067 0.000 1.988 865 K HA -0.242 4.078 4.320 -0.001 0.000 0.221 865 K C 2.192 178.815 176.600 0.039 0.000 1.053 865 K CA 2.277 58.600 56.287 0.060 0.000 0.959 865 K CB -0.352 32.173 32.500 0.042 0.000 0.728 865 K HN 0.631 nan 8.250 nan 0.000 0.447 866 R N 0.779 121.294 120.500 0.026 0.000 2.189 866 R HA -0.046 4.294 4.340 -0.001 0.000 0.218 866 R C 1.951 178.266 176.300 0.025 0.000 1.074 866 R CA 1.251 57.354 56.100 0.004 0.000 0.991 866 R CB -0.198 30.102 30.300 0.001 0.000 0.883 866 R HN 0.189 nan 8.270 nan 0.000 0.457 867 E N 0.861 121.093 120.200 0.055 0.000 2.023 867 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 867 E C 1.494 178.122 176.600 0.047 0.000 1.003 867 E CA 1.424 57.877 56.400 0.089 0.000 0.809 867 E CB -0.259 29.554 29.700 0.188 0.000 0.755 867 E HN 0.342 nan 8.360 nan 0.000 0.449 868 Y N 0.563 120.674 120.300 -0.314 0.000 2.421 868 Y HA -0.092 4.457 4.550 -0.001 0.000 0.292 868 Y C 1.844 177.638 175.900 -0.178 0.000 1.136 868 Y CA 0.752 58.548 58.100 -0.507 0.000 1.255 868 Y CB -0.132 37.935 38.460 -0.655 0.000 0.991 868 Y HN 0.152 nan 8.280 nan 0.000 0.552 869 L N -0.554 120.624 121.223 -0.076 0.000 2.072 869 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 869 L C 2.411 179.323 176.870 0.071 0.000 1.079 869 L CA 1.954 56.747 54.840 -0.079 0.000 0.752 869 L CB -0.899 41.088 42.059 -0.120 0.000 0.906 869 L HN 0.415 nan 8.230 nan 0.000 0.436 870 S N 0.203 115.956 115.700 0.087 0.000 2.370 870 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 870 S C 1.995 176.653 174.600 0.096 0.000 1.033 870 S CA 1.429 59.686 58.200 0.094 0.000 1.011 870 S CB -0.822 62.381 63.200 0.005 0.000 0.852 870 S HN 0.488 nan 8.310 nan 0.000 0.457 871 I N 1.233 121.848 120.570 0.075 0.000 2.142 871 I HA -0.163 4.007 4.170 -0.001 0.000 0.240 871 I C 2.509 178.685 176.117 0.098 0.000 1.078 871 I CA 1.641 63.003 61.300 0.104 0.000 1.343 871 I CB -0.402 37.693 38.000 0.158 0.000 1.046 871 I HN 0.311 nan 8.210 nan 0.000 0.405 872 I N -0.596 119.963 120.570 -0.017 0.000 2.163 872 I HA -0.313 3.857 4.170 -0.001 0.000 0.240 872 I C 2.427 178.630 176.117 0.143 0.000 1.081 872 I CA 1.243 62.528 61.300 -0.026 0.000 1.353 872 I CB -0.562 37.324 38.000 -0.189 0.000 1.054 872 I HN 0.424 nan 8.210 nan 0.000 0.407 873 W N 1.402 122.685 121.300 -0.029 0.000 2.290 873 W HA -0.353 4.307 4.660 -0.000 0.000 0.318 873 W C 2.668 179.217 176.519 0.049 0.000 1.248 873 W CA 1.942 59.303 57.345 0.026 0.000 1.263 873 W CB -1.253 28.206 29.460 -0.002 0.000 1.147 873 W HN 0.260 nan 8.180 nan 0.000 0.494 874 Y N 1.601 121.953 120.300 0.086 0.000 2.145 874 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 874 Y C 2.510 178.424 175.900 0.024 0.000 1.145 874 Y CA 2.756 60.830 58.100 -0.044 0.000 1.148 874 Y CB -0.677 37.733 38.460 -0.085 0.000 0.981 874 Y HN -0.135 nan 8.280 nan 0.000 0.507 875 E N 0.447 120.676 120.200 0.049 0.000 2.085 875 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 875 E C 2.323 178.907 176.600 -0.027 0.000 0.994 875 E CA 1.837 58.228 56.400 -0.014 0.000 0.801 875 E CB -0.488 29.238 29.700 0.042 0.000 0.743 875 E HN 0.624 nan 8.360 nan 0.000 0.453 876 I N 0.690 121.290 120.570 0.049 0.000 2.315 876 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 876 I C 2.305 178.473 176.117 0.086 0.000 1.117 876 I CA 0.927 62.284 61.300 0.095 0.000 1.404 876 I CB -0.224 37.870 38.000 0.157 0.000 1.071 876 I HN 0.023 nan 8.210 nan 0.000 0.419 877 K N 1.049 121.470 120.400 0.034 0.000 2.057 877 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 877 K C 2.177 178.718 176.600 -0.098 0.000 1.049 877 K CA 1.272 57.546 56.287 -0.022 0.000 0.931 877 K CB -0.124 32.321 32.500 -0.090 0.000 0.714 877 K HN 0.155 nan 8.250 nan 0.000 0.440 878 K N 0.775 121.038 120.400 -0.229 0.000 2.148 878 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 878 K C 1.996 178.563 176.600 -0.055 0.000 1.050 878 K CA 0.748 56.918 56.287 -0.194 0.000 0.942 878 K CB 0.141 32.471 32.500 -0.283 0.000 0.724 878 K HN 0.031 nan 8.250 nan 0.000 0.446 879 I N 1.549 122.122 120.570 0.005 0.000 2.163 879 I HA -0.262 3.908 4.170 -0.001 0.000 0.240 879 I C 1.571 177.813 176.117 0.208 0.000 1.081 879 I CA 1.257 62.617 61.300 0.099 0.000 1.353 879 I CB -1.384 36.697 38.000 0.135 0.000 1.054 879 I HN 0.197 nan 8.210 nan 0.000 0.407 880 N N 1.592 120.426 118.700 0.223 0.000 2.184 880 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 880 N C 1.765 177.440 175.510 0.275 0.000 1.011 880 N CA 1.659 54.891 53.050 0.304 0.000 0.867 880 N CB -0.382 38.213 38.487 0.179 0.000 0.993 880 N HN 0.446 nan 8.380 nan 0.000 0.433 881 A N 0.198 123.092 122.820 0.124 0.000 2.119 881 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 881 A C 1.732 179.323 177.584 0.011 0.000 1.153 881 A CA 0.842 52.914 52.037 0.058 0.000 0.692 881 A CB -0.523 18.478 19.000 0.001 0.000 0.799 881 A HN 0.338 nan 8.150 nan 0.000 0.458 882 N N -1.342 117.321 118.700 -0.061 0.000 2.571 882 N HA 0.098 4.837 4.740 -0.001 0.000 0.189 882 N C -0.823 174.395 175.510 -0.488 0.000 1.154 882 N CA 0.381 53.255 53.050 -0.294 0.000 0.907 882 N CB -0.038 38.189 38.487 -0.433 0.000 0.977 882 N HN 0.442 nan 8.380 nan 0.000 0.449 883 F N -1.069 118.910 119.950 0.048 0.000 2.482 883 F HA 0.220 4.746 4.527 -0.001 0.000 0.331 883 F C 1.649 177.475 175.800 0.043 0.000 1.115 883 F CA -1.112 56.922 58.000 0.056 0.000 0.955 883 F CB 1.471 40.528 39.000 0.095 0.000 1.136 883 F HN -0.124 nan 8.300 nan 0.000 0.452 884 T N -1.557 113.110 114.554 0.189 0.000 2.881 884 T HA -0.167 4.183 4.350 -0.001 0.000 0.270 884 T C 1.064 175.825 174.700 0.102 0.000 1.068 884 T CA 1.820 63.983 62.100 0.104 0.000 1.131 884 T CB -0.144 68.764 68.868 0.066 0.000 0.871 884 T HN 0.501 nan 8.240 nan 0.000 0.479 885 N N -0.021 118.755 118.700 0.126 0.000 2.240 885 N HA 0.274 5.013 4.740 -0.001 0.000 0.240 885 N C -0.607 174.957 175.510 0.089 0.000 1.277 885 N CA -0.208 52.894 53.050 0.086 0.000 0.873 885 N CB 0.343 38.863 38.487 0.055 0.000 1.222 885 N HN 0.428 nan 8.380 nan 0.000 0.507 886 L N 1.297 122.592 121.223 0.120 0.000 2.477 886 L HA 0.086 4.426 4.340 -0.001 0.000 0.272 886 L C 0.422 177.310 176.870 0.031 0.000 1.157 886 L CA 0.421 55.323 54.840 0.104 0.000 0.889 886 L CB 0.350 42.491 42.059 0.136 0.000 1.158 886 L HN -0.028 nan 8.230 nan 0.000 0.473 887 D N 3.940 124.350 120.400 0.018 0.000 2.317 887 D HA 0.305 4.945 4.640 -0.001 0.000 0.234 887 D C -0.990 175.237 176.300 -0.121 0.000 1.112 887 D CA -0.246 53.739 54.000 -0.025 0.000 0.840 887 D CB 1.560 42.367 40.800 0.011 0.000 1.078 887 D HN 0.085 nan 8.370 nan 0.000 0.486 888 V N 4.795 124.602 119.914 -0.178 0.000 2.407 888 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 888 V C 0.244 176.251 176.094 -0.144 0.000 1.018 888 V CA -0.886 61.234 62.300 -0.299 0.000 0.842 888 V CB 1.678 33.210 31.823 -0.484 0.000 0.996 888 V HN 0.325 nan 8.190 nan 0.000 0.426 889 K N 3.268 123.615 120.400 -0.088 0.000 2.110 889 K HA 0.620 4.939 4.320 -0.001 0.000 0.263 889 K C -0.524 175.988 176.600 -0.147 0.000 0.975 889 K CA -0.620 55.615 56.287 -0.087 0.000 0.895 889 K CB 1.967 34.463 32.500 -0.006 0.000 1.060 889 K HN 0.684 nan 8.250 nan 0.000 0.448 890 E N 2.163 122.178 120.200 -0.308 0.000 2.151 890 E HA 0.339 4.689 4.350 -0.001 0.000 0.275 890 E C -1.064 175.171 176.600 -0.609 0.000 0.936 890 E CA -0.461 55.673 56.400 -0.443 0.000 0.777 890 E CB 0.967 30.454 29.700 -0.356 0.000 1.108 890 E HN 0.244 nan 8.360 nan 0.000 0.401 891 F N 1.710 121.366 119.950 -0.490 0.000 2.593 891 F HA 0.585 5.112 4.527 -0.001 0.000 0.320 891 F C -0.168 175.419 175.800 -0.355 0.000 1.060 891 F CA -0.902 56.910 58.000 -0.314 0.000 0.940 891 F CB 1.362 40.215 39.000 -0.246 0.000 1.268 891 F HN 0.245 nan 8.300 nan 0.000 0.475 892 I N 2.914 123.504 120.570 0.033 0.000 2.533 892 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 892 I C -2.665 173.441 176.117 -0.018 0.000 1.056 892 I CA -2.103 59.210 61.300 0.022 0.000 1.057 892 I CB 2.565 40.615 38.000 0.083 0.000 1.240 892 I HN 0.248 nan 8.210 nan 0.000 0.423 893 P HA 0.226 nan 4.420 nan 0.000 0.282 893 P C -0.770 176.476 177.300 -0.090 0.000 1.249 893 P CA -0.641 62.427 63.100 -0.054 0.000 0.806 893 P CB 0.627 32.308 31.700 -0.031 0.000 0.984 894 L N 4.864 125.993 121.223 -0.157 0.000 2.559 894 L HA 0.092 4.431 4.340 -0.001 0.000 0.274 894 L C -1.752 175.095 176.870 -0.038 0.000 1.205 894 L CA -1.247 53.427 54.840 -0.277 0.000 0.907 894 L CB -1.320 40.484 42.059 -0.424 0.000 1.153 894 L HN 0.312 nan 8.230 nan 0.000 0.490 895 P HA 0.051 nan 4.420 nan 0.000 0.256 895 P C 0.937 178.362 177.300 0.208 0.000 1.173 895 P CA 1.078 64.264 63.100 0.144 0.000 0.768 895 P CB 0.465 32.297 31.700 0.221 0.000 0.758 896 G N 3.312 112.145 108.800 0.055 0.000 2.268 896 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.240 896 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.240 896 G C -0.096 174.595 174.900 -0.348 0.000 1.010 896 G CA -0.119 44.901 45.100 -0.133 0.000 0.618 896 G HN 0.688 nan 8.290 nan 0.000 0.516 897 H N 0.785 119.887 119.070 0.053 0.000 2.541 897 H HA 0.421 4.977 4.556 -0.001 0.000 0.246 897 H C -1.502 173.817 175.328 -0.015 0.000 1.341 897 H CA -1.166 54.898 56.048 0.027 0.000 1.469 897 H CB 1.671 31.462 29.762 0.050 0.000 1.472 897 H HN 0.163 nan 8.280 nan 0.000 0.503 898 P HA -0.165 nan 4.420 nan 0.000 0.220 898 P C 1.171 178.468 177.300 -0.005 0.000 1.148 898 P CA 1.729 64.835 63.100 0.009 0.000 0.803 898 P CB 0.203 31.900 31.700 -0.005 0.000 0.782 899 D N -0.002 120.407 120.400 0.016 0.000 2.269 899 D HA -0.119 4.520 4.640 -0.001 0.000 0.208 899 D C 0.860 177.143 176.300 -0.029 0.000 0.963 899 D CA 0.624 54.617 54.000 -0.011 0.000 0.864 899 D CB -0.488 40.317 40.800 0.008 0.000 0.936 899 D HN 0.206 nan 8.370 nan 0.000 0.505 900 E N -0.339 119.858 120.200 -0.005 0.000 2.035 900 E HA 0.478 4.828 4.350 -0.001 0.000 0.271 900 E C -0.838 175.727 176.600 -0.058 0.000 0.953 900 E CA -0.304 56.079 56.400 -0.028 0.000 0.777 900 E CB 0.757 30.448 29.700 -0.016 0.000 1.104 900 E HN 0.439 nan 8.360 nan 0.000 0.408 901 L N 3.152 124.330 121.223 -0.076 0.000 2.312 901 L HA 0.532 4.872 4.340 -0.001 0.000 0.281 901 L C -0.123 176.784 176.870 0.062 0.000 1.070 901 L CA -1.050 53.765 54.840 -0.043 0.000 0.805 901 L CB 1.311 43.251 42.059 -0.199 0.000 1.174 901 L HN 0.218 nan 8.230 nan 0.000 0.434 902 V N 2.946 122.887 119.914 0.046 0.000 2.555 902 V HA 0.295 4.415 4.120 -0.001 0.000 0.302 902 V C -0.122 175.991 176.094 0.032 0.000 1.038 902 V CA -0.487 61.797 62.300 -0.027 0.000 0.887 902 V CB 2.055 33.613 31.823 -0.443 0.000 0.991 902 V HN 0.882 nan 8.190 nan 0.000 0.434 903 E N 3.839 123.983 120.200 -0.093 0.000 2.360 903 E HA 0.068 4.418 4.350 -0.001 0.000 0.269 903 E C 0.273 176.737 176.600 -0.226 0.000 1.022 903 E CA 0.078 56.204 56.400 -0.458 0.000 0.887 903 E CB 0.748 30.146 29.700 -0.503 0.000 0.990 903 E HN 0.755 nan 8.360 nan 0.000 0.426 904 Y N 4.287 124.384 120.300 -0.338 0.000 2.128 904 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 904 Y C 2.296 178.140 175.900 -0.093 0.000 1.154 904 Y CA 2.723 60.736 58.100 -0.143 0.000 1.149 904 Y CB -0.019 38.403 38.460 -0.064 0.000 0.976 904 Y HN 0.626 nan 8.280 nan 0.000 0.505 905 K N 0.347 120.641 120.400 -0.177 0.000 2.283 905 K HA -0.153 4.166 4.320 -0.001 0.000 0.202 905 K C 1.655 178.154 176.600 -0.167 0.000 1.048 905 K CA 1.646 57.812 56.287 -0.202 0.000 0.948 905 K CB -0.825 31.618 32.500 -0.095 0.000 0.742 905 K HN 0.634 nan 8.250 nan 0.000 0.458 906 E N 0.598 120.709 120.200 -0.148 0.000 2.028 906 E HA -0.031 4.319 4.350 -0.001 0.000 0.190 906 E C 1.867 178.416 176.600 -0.084 0.000 0.984 906 E CA 1.111 57.458 56.400 -0.087 0.000 0.800 906 E CB -0.245 29.418 29.700 -0.061 0.000 0.758 906 E HN 0.500 nan 8.360 nan 0.000 0.448 907 L N 0.232 121.372 121.223 -0.139 0.000 2.131 907 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 907 L C 2.575 179.366 176.870 -0.131 0.000 1.092 907 L CA 0.853 55.622 54.840 -0.119 0.000 0.759 907 L CB -0.422 41.559 42.059 -0.129 0.000 0.903 907 L HN 0.221 nan 8.230 nan 0.000 0.435 908 L N -0.543 120.540 121.223 -0.233 0.000 2.046 908 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 908 L C 2.689 179.494 176.870 -0.109 0.000 1.077 908 L CA 1.414 56.126 54.840 -0.212 0.000 0.747 908 L CB -1.048 40.822 42.059 -0.315 0.000 0.896 908 L HN 0.311 nan 8.230 nan 0.000 0.432 909 G N -0.178 108.569 108.800 -0.088 0.000 2.440 909 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 909 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 909 G C 1.488 176.379 174.900 -0.016 0.000 1.154 909 G CA 0.443 45.518 45.100 -0.042 0.000 0.767 909 G HN 0.118 nan 8.290 nan 0.000 0.552 910 L N 0.652 121.874 121.223 -0.002 0.000 2.083 910 L HA 0.006 4.346 4.340 -0.001 0.000 0.209 910 L C 2.570 179.452 176.870 0.020 0.000 1.083 910 L CA 1.627 56.485 54.840 0.030 0.000 0.752 910 L CB -0.912 41.191 42.059 0.074 0.000 0.899 910 L HN 0.396 nan 8.230 nan 0.000 0.433 911 E N -0.627 119.573 120.200 0.000 0.000 2.072 911 E HA -0.199 4.151 4.350 -0.001 0.000 0.190 911 E C 2.105 178.704 176.600 -0.000 0.000 0.982 911 E CA 0.782 57.184 56.400 0.002 0.000 0.803 911 E CB 0.185 29.879 29.700 -0.011 0.000 0.755 911 E HN 0.410 nan 8.360 nan 0.000 0.453 912 K N 0.064 120.458 120.400 -0.010 0.000 2.032 912 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 912 K C 2.123 178.723 176.600 0.000 0.000 1.048 912 K CA 1.696 57.979 56.287 -0.007 0.000 0.927 912 K CB -0.133 32.359 32.500 -0.013 0.000 0.712 912 K HN 0.210 nan 8.250 nan 0.000 0.441 913 M N -0.548 119.054 119.600 0.003 0.000 2.446 913 M HA -0.040 4.439 4.480 -0.001 0.000 0.263 913 M C 1.091 177.397 176.300 0.011 0.000 1.066 913 M CA 1.282 56.587 55.300 0.007 0.000 1.087 913 M CB 0.011 32.617 32.600 0.011 0.000 1.406 913 M HN 0.515 nan 8.290 nan 0.000 0.459 914 G N 1.237 110.045 108.800 0.013 0.000 2.132 914 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.234 914 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.234 914 G C 0.111 175.024 174.900 0.020 0.000 0.989 914 G CA -0.119 44.990 45.100 0.015 0.000 0.676 914 G HN 0.444 nan 8.290 nan 0.000 0.522 915 R N 0.102 120.619 120.500 0.027 0.000 2.598 915 R HA 0.487 4.827 4.340 -0.001 0.000 0.279 915 R C 0.651 176.980 176.300 0.048 0.000 0.984 915 R CA 0.128 56.248 56.100 0.034 0.000 0.999 915 R CB 0.500 30.819 30.300 0.032 0.000 1.114 915 R HN 0.237 nan 8.270 nan 0.000 0.493 916 D N 0.592 121.023 120.400 0.051 0.000 2.398 916 D HA 0.097 4.737 4.640 -0.001 0.000 0.210 916 D C -0.100 176.254 176.300 0.091 0.000 1.094 916 D CA -0.038 54.001 54.000 0.065 0.000 0.839 916 D CB 0.447 41.278 40.800 0.051 0.000 0.963 916 D HN 0.060 nan 8.370 nan 0.000 0.506 917 R N 0.205 120.760 120.500 0.091 0.000 2.445 917 R HA 0.357 4.696 4.340 -0.001 0.000 0.308 917 R C -1.482 174.919 176.300 0.169 0.000 0.961 917 R CA -0.966 55.206 56.100 0.120 0.000 0.862 917 R CB 1.437 31.775 30.300 0.063 0.000 1.144 917 R HN 0.111 nan 8.270 nan 0.000 0.447 918 Y N 3.234 123.613 120.300 0.132 0.000 2.326 918 Y HA 0.313 4.863 4.550 -0.001 0.000 0.337 918 Y C -0.779 175.239 175.900 0.196 0.000 1.023 918 Y CA -0.574 57.609 58.100 0.137 0.000 1.143 918 Y CB 1.243 39.778 38.460 0.125 0.000 1.183 918 Y HN 0.295 nan 8.280 nan 0.000 0.485 919 V N 7.138 126.717 119.914 -0.558 0.000 2.347 919 V HA 0.454 4.573 4.120 -0.001 0.000 0.280 919 V C -0.742 175.066 176.094 -0.476 0.000 1.021 919 V CA -0.176 61.915 62.300 -0.347 0.000 0.847 919 V CB 1.147 32.857 31.823 -0.188 0.000 0.990 919 V HN 0.846 nan 8.190 nan 0.000 0.444 920 S N 4.567 120.183 115.700 -0.139 0.000 2.429 920 S HA 0.574 5.044 4.470 -0.001 0.000 0.302 920 S C 1.083 175.672 174.600 -0.020 0.000 1.115 920 S CA 0.125 58.314 58.200 -0.019 0.000 1.095 920 S CB 1.288 64.641 63.200 0.256 0.000 0.987 920 S HN 1.070 nan 8.310 nan 0.000 0.474 921 G N 4.140 112.918 108.800 -0.036 0.000 2.411 921 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.213 921 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.213 921 G C 1.340 176.234 174.900 -0.010 0.000 1.166 921 G CA 0.187 45.271 45.100 -0.027 0.000 0.802 921 G HN 0.700 nan 8.290 nan 0.000 0.533 922 K N -0.394 120.005 120.400 -0.001 0.000 2.059 922 K HA -0.098 4.222 4.320 -0.001 0.000 0.212 922 K C 0.274 176.871 176.600 -0.005 0.000 1.050 922 K CA 0.861 57.148 56.287 -0.000 0.000 0.927 922 K CB -0.353 32.149 32.500 0.003 0.000 0.714 922 K HN 0.382 nan 8.250 nan 0.000 0.447 923 L N -1.585 119.632 121.223 -0.008 0.000 2.343 923 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 923 L C -0.112 176.753 176.870 -0.008 0.000 0.996 923 L CA -0.495 54.335 54.840 -0.017 0.000 0.831 923 L CB 1.170 43.184 42.059 -0.075 0.000 1.232 923 L HN -0.112 nan 8.230 nan 0.000 0.413 924 E N 3.079 123.270 120.200 -0.015 0.000 2.214 924 E HA 0.211 4.561 4.350 -0.001 0.000 0.291 924 E C -0.223 176.344 176.600 -0.054 0.000 1.137 924 E CA 0.182 56.565 56.400 -0.028 0.000 1.175 924 E CB -0.583 29.103 29.700 -0.024 0.000 1.071 924 E HN 0.641 nan 8.360 nan 0.000 0.467 925 K N -0.517 119.842 120.400 -0.069 0.000 2.502 925 K HA 0.605 4.925 4.320 -0.001 0.000 0.257 925 K C -0.616 175.846 176.600 -0.230 0.000 0.938 925 K CA -0.843 55.326 56.287 -0.197 0.000 0.819 925 K CB 2.573 34.898 32.500 -0.291 0.000 1.333 925 K HN 0.372 nan 8.250 nan 0.000 0.434 926 V N -0.833 118.873 119.914 -0.346 0.000 2.769 926 V HA 0.747 4.867 4.120 -0.001 0.000 0.312 926 V C -0.886 174.964 176.094 -0.407 0.000 1.058 926 V CA -0.665 61.513 62.300 -0.204 0.000 0.952 926 V CB 0.841 32.609 31.823 -0.092 0.000 1.019 926 V HN 0.577 nan 8.190 nan 0.000 0.445 927 F N 0.808 120.824 119.950 0.110 0.000 2.603 927 F HA 0.668 5.194 4.527 -0.001 0.000 0.317 927 F C 0.503 176.378 175.800 0.125 0.000 1.066 927 F CA -0.742 57.339 58.000 0.134 0.000 0.941 927 F CB 2.166 41.279 39.000 0.189 0.000 1.291 927 F HN 0.657 nan 8.300 nan 0.000 0.472 928 S N 1.059 116.932 115.700 0.288 0.000 2.455 928 S HA 0.195 4.665 4.470 -0.001 0.000 0.278 928 S C 0.882 175.591 174.600 0.182 0.000 1.216 928 S CA -0.384 57.927 58.200 0.186 0.000 1.055 928 S CB 0.919 64.198 63.200 0.132 0.000 0.939 928 S HN 0.735 nan 8.310 nan 0.000 0.494 929 V N 5.044 125.052 119.914 0.156 0.000 2.427 929 V HA -0.019 4.100 4.120 -0.001 0.000 0.248 929 V C 2.203 178.343 176.094 0.076 0.000 1.051 929 V CA 2.538 64.904 62.300 0.111 0.000 1.048 929 V CB -0.842 31.044 31.823 0.105 0.000 0.666 929 V HN 0.948 nan 8.190 nan 0.000 0.456 930 S N -0.136 115.609 115.700 0.074 0.000 2.356 930 S HA -0.173 4.296 4.470 -0.001 0.000 0.223 930 S C 2.269 176.908 174.600 0.065 0.000 1.032 930 S CA 2.267 60.503 58.200 0.060 0.000 1.005 930 S CB -0.495 62.737 63.200 0.053 0.000 0.867 930 S HN 0.886 nan 8.310 nan 0.000 0.449 931 K N 1.057 121.503 120.400 0.077 0.000 2.032 931 K HA 0.019 4.339 4.320 -0.001 0.000 0.209 931 K C 2.078 178.724 176.600 0.077 0.000 1.048 931 K CA 1.867 58.201 56.287 0.077 0.000 0.927 931 K CB -1.017 31.538 32.500 0.091 0.000 0.712 931 K HN 0.570 nan 8.250 nan 0.000 0.441 932 M N -0.017 119.631 119.600 0.080 0.000 2.086 932 M HA -0.047 4.432 4.480 -0.001 0.000 0.261 932 M C 2.495 178.842 176.300 0.079 0.000 1.067 932 M CA 1.603 56.942 55.300 0.065 0.000 1.116 932 M CB -0.349 32.269 32.600 0.029 0.000 1.348 932 M HN 0.312 nan 8.290 nan 0.000 0.407 933 L N -0.396 120.875 121.223 0.081 0.000 2.017 933 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 933 L C 1.851 178.781 176.870 0.100 0.000 1.073 933 L CA 1.015 55.922 54.840 0.113 0.000 0.745 933 L CB -0.844 41.262 42.059 0.078 0.000 0.894 933 L HN 0.256 nan 8.230 nan 0.000 0.432 934 D N -0.388 120.055 120.400 0.073 0.000 2.311 934 D HA -0.146 4.493 4.640 -0.001 0.000 0.212 934 D C 2.236 178.566 176.300 0.051 0.000 0.972 934 D CA 1.454 55.490 54.000 0.059 0.000 0.887 934 D CB -0.002 40.830 40.800 0.052 0.000 0.915 934 D HN 0.361 nan 8.370 nan 0.000 0.497 935 S N -1.069 114.662 115.700 0.053 0.000 2.562 935 S HA 0.036 4.505 4.470 -0.001 0.000 0.221 935 S C 1.518 176.124 174.600 0.009 0.000 0.975 935 S CA 0.106 58.329 58.200 0.038 0.000 0.918 935 S CB 0.573 63.801 63.200 0.047 0.000 0.772 935 S HN 0.067 nan 8.310 nan 0.000 0.531 936 V N 0.030 119.946 119.914 0.003 0.000 3.332 936 V HA 0.561 4.680 4.120 -0.001 0.000 0.263 936 V C -0.268 175.800 176.094 -0.044 0.000 1.562 936 V CA 0.214 62.458 62.300 -0.093 0.000 1.040 936 V CB 0.815 32.532 31.823 -0.176 0.000 0.857 936 V HN 0.603 nan 8.190 nan 0.000 0.428 937 I N 0.754 121.351 120.570 0.044 0.000 2.731 937 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 937 I C 0.024 176.187 176.117 0.075 0.000 1.421 937 I CA -0.174 61.174 61.300 0.081 0.000 1.071 937 I CB 1.918 40.017 38.000 0.165 0.000 1.375 937 I HN 0.194 nan 8.210 nan 0.000 0.425 938 S N 4.723 120.455 115.700 0.055 0.000 2.569 938 S HA 0.328 4.798 4.470 -0.001 0.000 0.274 938 S C 0.507 175.135 174.600 0.048 0.000 1.353 938 S CA 0.151 58.379 58.200 0.045 0.000 1.023 938 S CB 0.858 64.079 63.200 0.035 0.000 0.876 938 S HN 0.928 nan 8.310 nan 0.000 0.540 939 K N 0.764 121.187 120.400 0.040 0.000 2.319 939 K HA 0.496 4.816 4.320 -0.001 0.000 0.277 939 K C 0.690 177.307 176.600 0.029 0.000 1.111 939 K CA 0.905 57.213 56.287 0.034 0.000 1.093 939 K CB -2.231 30.286 32.500 0.028 0.000 0.910 939 K HN 2.005 nan 8.250 nan 0.000 0.452 940 E N 0.000 120.219 120.200 0.031 0.000 2.725 940 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 940 E CA 0.000 56.415 56.400 0.025 0.000 0.976 940 E CB 0.000 29.710 29.700 0.017 0.000 0.812 940 E HN 0.000 nan 8.360 nan 0.000 0.440