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 1ukj_1_B DATA FIRST_RESID 501 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT XYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.157 176.300 -0.239 0.000 1.140 501 M CA 0.000 55.205 55.300 -0.158 0.000 0.988 501 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 502 H N 0.274 119.140 119.070 -0.341 0.000 2.597 502 H HA 0.806 5.362 4.556 -0.000 0.000 0.303 502 H C 0.547 175.851 175.328 -0.039 0.000 1.057 502 H CA 0.123 56.073 56.048 -0.164 0.000 1.261 502 H CB 0.906 30.570 29.762 -0.163 0.000 1.397 502 H HN 0.349 nan 8.280 nan 0.000 0.461 503 G N 2.295 111.210 108.800 0.193 0.000 5.077 503 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.230 503 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.230 503 G C 0.941 175.999 174.900 0.263 0.000 0.924 503 G CA -0.283 44.956 45.100 0.232 0.000 0.770 503 G HN 0.510 nan 8.290 nan 0.000 0.512 504 S N 0.752 116.587 115.700 0.224 0.000 2.559 504 S HA -0.060 4.410 4.470 -0.000 0.000 0.250 504 S C 1.113 175.823 174.600 0.183 0.000 0.977 504 S CA 0.659 58.964 58.200 0.175 0.000 0.958 504 S CB -0.438 62.853 63.200 0.152 0.000 0.751 504 S HN 0.702 nan 8.310 nan 0.000 0.534 505 N N 0.866 119.709 118.700 0.237 0.000 4.223 505 N HA -0.207 4.533 4.740 -0.000 0.000 0.326 505 N C 0.431 175.984 175.510 0.071 0.000 2.055 505 N CA 1.177 54.308 53.050 0.135 0.000 3.058 505 N CB -0.297 38.280 38.487 0.150 0.000 0.298 505 N HN 0.296 nan 8.380 nan 0.000 0.838 506 K N -0.059 120.364 120.400 0.039 0.000 3.599 506 K HA -0.306 4.014 4.320 -0.000 0.000 0.317 506 K C 0.531 177.155 176.600 0.039 0.000 0.781 506 K CA 1.869 58.179 56.287 0.039 0.000 1.375 506 K CB -1.115 31.405 32.500 0.034 0.000 1.412 506 K HN 0.462 nan 8.250 nan 0.000 0.455 507 L N 0.786 122.032 121.223 0.038 0.000 2.187 507 L HA 0.159 4.499 4.340 -0.000 0.000 0.197 507 L C -1.149 175.724 176.870 0.005 0.000 1.090 507 L CA 0.791 55.641 54.840 0.016 0.000 0.781 507 L CB -1.453 40.609 42.059 0.005 0.000 0.956 507 L HN 0.198 nan 8.230 nan 0.000 0.463 508 P HA 0.111 nan 4.420 nan 0.000 0.271 508 P C -0.055 177.274 177.300 0.047 0.000 1.216 508 P CA -0.053 63.042 63.100 -0.008 0.000 0.776 508 P CB 0.301 32.007 31.700 0.009 0.000 0.881 509 G N 1.225 110.060 108.800 0.057 0.000 2.720 509 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.237 509 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.237 509 G C 0.496 175.497 174.900 0.167 0.000 1.239 509 G CA -0.389 44.782 45.100 0.118 0.000 0.847 509 G HN 0.449 nan 8.290 nan 0.000 0.593 510 F N 2.196 122.191 119.950 0.075 0.000 2.010 510 F HA -0.131 4.396 4.527 -0.000 0.000 0.296 510 F C 2.827 178.673 175.800 0.076 0.000 1.146 510 F CA 2.785 60.837 58.000 0.088 0.000 1.181 510 F CB -0.456 38.632 39.000 0.146 0.000 0.965 510 F HN 0.444 nan 8.300 nan 0.000 0.480 511 A N -0.584 122.464 122.820 0.380 0.000 1.958 511 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 511 A C 2.136 179.786 177.584 0.110 0.000 1.178 511 A CA 2.611 54.771 52.037 0.206 0.000 0.642 511 A CB -1.563 17.541 19.000 0.174 0.000 0.816 511 A HN 0.545 nan 8.150 nan 0.000 0.453 512 T N -0.642 113.993 114.554 0.135 0.000 2.708 512 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 512 T C 2.049 176.869 174.700 0.200 0.000 1.037 512 T CA 1.540 63.752 62.100 0.187 0.000 1.146 512 T CB -0.216 68.731 68.868 0.133 0.000 0.865 512 T HN 0.556 nan 8.240 nan 0.000 0.435 513 R N 0.909 121.456 120.500 0.079 0.000 2.148 513 R HA 0.168 4.508 4.340 -0.000 0.000 0.223 513 R C 2.611 178.888 176.300 -0.038 0.000 1.088 513 R CA 0.914 57.052 56.100 0.064 0.000 0.985 513 R CB -0.301 29.985 30.300 -0.025 0.000 0.880 513 R HN 0.313 nan 8.270 nan 0.000 0.451 514 A N 0.535 123.243 122.820 -0.186 0.000 2.216 514 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 514 A C 1.778 179.299 177.584 -0.105 0.000 1.160 514 A CA 0.964 52.872 52.037 -0.215 0.000 0.725 514 A CB -0.190 18.658 19.000 -0.253 0.000 0.784 514 A HN 0.204 nan 8.150 nan 0.000 0.472 515 I N -3.141 117.386 120.570 -0.071 0.000 3.971 515 I HA 0.087 4.257 4.170 -0.000 0.000 0.303 515 I C 1.845 177.809 176.117 -0.254 0.000 1.233 515 I CA 0.265 61.454 61.300 -0.185 0.000 1.346 515 I CB -0.046 37.786 38.000 -0.280 0.000 1.273 515 I HN 0.335 nan 8.210 nan 0.000 0.448 516 H N -1.181 117.923 119.070 0.056 0.000 2.695 516 H HA 0.141 4.697 4.556 -0.000 0.000 0.267 516 H C 0.348 175.724 175.328 0.079 0.000 0.973 516 H CA -0.181 55.915 56.048 0.080 0.000 1.223 516 H CB 0.046 29.849 29.762 0.068 0.000 1.442 516 H HN 0.203 nan 8.280 nan 0.000 0.478 517 H N 0.963 120.118 119.070 0.142 0.000 3.209 517 H HA 0.003 4.559 4.556 -0.000 0.000 0.297 517 H C 1.336 176.713 175.328 0.082 0.000 0.936 517 H CA 1.808 57.906 56.048 0.083 0.000 1.392 517 H CB 0.023 29.795 29.762 0.015 0.000 1.349 517 H HN 0.716 nan 8.280 nan 0.000 0.568 518 G N 3.117 111.610 108.800 -0.511 0.000 2.179 518 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 518 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 518 G C -0.181 174.749 174.900 0.050 0.000 0.977 518 G CA 0.433 45.423 45.100 -0.185 0.000 0.641 518 G HN 0.799 nan 8.290 nan 0.000 0.533 519 Y N 0.702 120.952 120.300 -0.084 0.000 2.373 519 Y HA 0.572 5.122 4.550 -0.000 0.000 0.336 519 Y C -1.449 174.452 175.900 0.001 0.000 0.979 519 Y CA -1.159 56.915 58.100 -0.044 0.000 1.080 519 Y CB 2.156 40.570 38.460 -0.078 0.000 1.190 519 Y HN 0.049 nan 8.280 nan 0.000 0.446 520 D N 7.951 128.009 120.400 -0.570 0.000 2.481 520 D HA 0.365 5.005 4.640 -0.000 0.000 0.246 520 D C -2.221 173.640 176.300 -0.731 0.000 1.109 520 D CA -2.639 51.070 54.000 -0.484 0.000 0.845 520 D CB 2.499 43.164 40.800 -0.226 0.000 1.160 520 D HN 0.270 nan 8.370 nan 0.000 0.534 521 P HA -0.167 nan 4.420 nan 0.000 0.218 521 P C 1.178 178.411 177.300 -0.113 0.000 1.146 521 P CA 0.963 63.843 63.100 -0.367 0.000 0.813 521 P CB 0.262 31.903 31.700 -0.099 0.000 0.778 522 Q N -0.430 119.295 119.800 -0.125 0.000 2.297 522 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 522 Q C 0.861 176.814 176.000 -0.079 0.000 0.981 522 Q CA 1.222 56.978 55.803 -0.077 0.000 0.876 522 Q CB -0.326 28.360 28.738 -0.086 0.000 0.921 522 Q HN 0.195 nan 8.270 nan 0.000 0.446 523 D N -1.019 119.323 120.400 -0.097 0.000 2.339 523 D HA 0.010 4.650 4.640 -0.000 0.000 0.217 523 D C -0.192 175.801 176.300 -0.512 0.000 1.050 523 D CA 0.491 54.341 54.000 -0.251 0.000 0.856 523 D CB 0.349 40.986 40.800 -0.271 0.000 0.922 523 D HN 0.366 nan 8.370 nan 0.000 0.518 524 H N -0.917 118.163 119.070 0.017 0.000 2.616 524 H HA 0.297 4.853 4.556 -0.000 0.000 0.229 524 H C 0.909 176.288 175.328 0.085 0.000 1.418 524 H CA -0.159 55.955 56.048 0.111 0.000 1.248 524 H CB 0.703 30.627 29.762 0.269 0.000 1.822 524 H HN 0.013 nan 8.280 nan 0.000 0.522 525 G N 0.894 109.749 108.800 0.092 0.000 2.203 525 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 525 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 525 G C 1.286 176.226 174.900 0.067 0.000 1.012 525 G CA 0.654 45.794 45.100 0.066 0.000 0.749 525 G HN 1.059 nan 8.290 nan 0.000 0.512 526 G N -1.688 107.153 108.800 0.069 0.000 2.155 526 G HA2 0.141 4.101 3.960 -0.000 0.000 0.257 526 G HA3 0.141 4.101 3.960 -0.000 0.000 0.257 526 G C 0.801 175.754 174.900 0.088 0.000 0.983 526 G CA 1.154 46.285 45.100 0.053 0.000 0.676 526 G HN 2.340 nan 8.290 nan 0.000 0.528 527 A N -0.256 122.653 122.820 0.148 0.000 2.515 527 A HA 0.594 4.914 4.320 -0.000 0.000 0.263 527 A C 1.502 179.219 177.584 0.222 0.000 1.096 527 A CA 0.767 52.903 52.037 0.165 0.000 0.769 527 A CB 0.309 19.422 19.000 0.188 0.000 1.040 527 A HN 1.201 nan 8.150 nan 0.000 0.505 528 L N 4.576 125.883 121.223 0.141 0.000 1.994 528 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 528 L C 0.908 177.881 176.870 0.171 0.000 1.071 528 L CA 1.896 56.827 54.840 0.152 0.000 0.745 528 L CB -0.220 41.883 42.059 0.073 0.000 0.892 528 L HN 0.473 nan 8.230 nan 0.000 0.431 529 V N 1.039 120.982 119.914 0.048 0.000 2.465 529 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 529 V C -2.133 173.864 176.094 -0.160 0.000 1.045 529 V CA -1.725 60.528 62.300 -0.079 0.000 0.938 529 V CB 0.465 32.239 31.823 -0.081 0.000 0.986 529 V HN 0.168 nan 8.190 nan 0.000 0.467 530 P HA 0.238 nan 4.420 nan 0.000 0.268 530 P C -2.594 174.580 177.300 -0.210 0.000 1.205 530 P CA -1.096 61.670 63.100 -0.555 0.000 0.771 530 P CB -0.344 30.766 31.700 -0.983 0.000 0.858 531 P HA 0.029 nan 4.420 nan 0.000 0.268 531 P C -0.654 176.627 177.300 -0.031 0.000 1.204 531 P CA 0.085 63.151 63.100 -0.057 0.000 0.768 531 P CB 0.251 31.917 31.700 -0.055 0.000 0.842 532 V N 4.484 124.351 119.914 -0.078 0.000 2.455 532 V HA 0.034 4.154 4.120 -0.000 0.000 0.273 532 V C 0.008 176.065 176.094 -0.062 0.000 1.045 532 V CA -0.086 62.200 62.300 -0.024 0.000 0.976 532 V CB -0.471 31.325 31.823 -0.045 0.000 0.993 532 V HN 0.412 nan 8.190 nan 0.000 0.475 533 Y N 3.342 123.612 120.300 -0.049 0.000 2.667 533 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 533 Y C 1.037 176.897 175.900 -0.065 0.000 1.303 533 Y CA -0.260 57.814 58.100 -0.044 0.000 1.769 533 Y CB 0.232 38.698 38.460 0.009 0.000 1.804 533 Y HN 0.660 nan 8.280 nan 0.000 0.451 534 Q N 1.900 121.681 119.800 -0.031 0.000 3.184 534 Q HA 0.144 4.484 4.340 -0.000 0.000 0.288 534 Q C -0.224 175.724 176.000 -0.087 0.000 1.412 534 Q CA 0.055 55.836 55.803 -0.036 0.000 0.991 534 Q CB 0.034 28.751 28.738 -0.035 0.000 1.688 534 Q HN 0.469 nan 8.270 nan 0.000 0.554 535 T N -0.801 113.688 114.554 -0.107 0.000 2.901 535 T HA 0.769 5.119 4.350 -0.000 0.000 0.293 535 T C -0.047 174.536 174.700 -0.195 0.000 1.084 535 T CA 0.034 62.012 62.100 -0.203 0.000 1.008 535 T CB 1.486 70.121 68.868 -0.388 0.000 1.170 535 T HN 0.327 nan 8.240 nan 0.000 0.509 536 A N 1.528 124.222 122.820 -0.210 0.000 2.026 536 A HA 0.446 4.766 4.320 -0.000 0.000 0.201 536 A C 0.867 178.342 177.584 -0.183 0.000 1.318 536 A CA 0.334 52.237 52.037 -0.223 0.000 0.857 536 A CB -0.072 18.823 19.000 -0.174 0.000 0.939 536 A HN 0.737 nan 8.150 nan 0.000 0.476 537 T N -0.544 113.932 114.554 -0.130 0.000 2.940 537 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 537 T C -1.155 173.403 174.700 -0.236 0.000 1.033 537 T CA -0.125 61.999 62.100 0.040 0.000 1.033 537 T CB 1.236 70.178 68.868 0.123 0.000 1.079 537 T HN 0.083 nan 8.240 nan 0.000 0.496 538 F N 1.427 121.402 119.950 0.042 0.000 2.539 538 F HA 0.484 5.011 4.527 -0.000 0.000 0.318 538 F C 0.887 176.522 175.800 -0.275 0.000 1.135 538 F CA -0.866 57.100 58.000 -0.056 0.000 0.915 538 F CB 2.020 41.025 39.000 0.007 0.000 1.176 538 F HN 0.666 nan 8.300 nan 0.000 0.440 539 T N -0.296 114.162 114.554 -0.160 0.000 2.927 539 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 539 T C -0.628 173.800 174.700 -0.452 0.000 0.998 539 T CA -0.462 61.447 62.100 -0.318 0.000 1.019 539 T CB 0.970 69.786 68.868 -0.088 0.000 1.061 539 T HN 0.214 nan 8.240 nan 0.000 0.518 540 F N 0.910 120.914 119.950 0.089 0.000 2.523 540 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 540 F C -1.024 174.715 175.800 -0.103 0.000 1.061 540 F CA -2.458 55.532 58.000 -0.017 0.000 0.967 540 F CB 1.065 40.156 39.000 0.151 0.000 1.218 540 F HN 0.402 nan 8.300 nan 0.000 0.480 541 P HA 0.048 nan 4.420 nan 0.000 0.227 541 P C -0.055 177.263 177.300 0.031 0.000 1.161 541 P CA 0.906 63.965 63.100 -0.069 0.000 0.788 541 P CB 0.336 31.921 31.700 -0.192 0.000 0.822 542 T N -4.037 110.577 114.554 0.101 0.000 2.762 542 T HA 0.300 4.649 4.350 -0.000 0.000 0.301 542 T C 0.760 175.523 174.700 0.105 0.000 1.299 542 T CA -0.162 61.997 62.100 0.099 0.000 1.005 542 T CB 1.465 70.380 68.868 0.079 0.000 1.377 542 T HN -0.177 nan 8.240 nan 0.000 0.504 543 V N -1.694 118.248 119.914 0.046 0.000 3.306 543 V HA 0.220 4.340 4.120 -0.000 0.000 0.264 543 V C 1.763 177.821 176.094 -0.060 0.000 1.149 543 V CA 1.201 63.489 62.300 -0.021 0.000 1.143 543 V CB -1.075 30.747 31.823 -0.002 0.000 0.767 543 V HN 0.846 nan 8.190 nan 0.000 0.476 544 E N -0.304 119.893 120.200 -0.005 0.000 2.299 544 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 544 E C 1.791 178.378 176.600 -0.020 0.000 0.998 544 E CA 1.094 57.486 56.400 -0.015 0.000 0.851 544 E CB -0.249 29.460 29.700 0.015 0.000 0.795 544 E HN 0.853 nan 8.360 nan 0.000 0.492 545 Y N -0.233 120.003 120.300 -0.107 0.000 2.365 545 Y HA 0.065 4.615 4.550 -0.000 0.000 0.293 545 Y C 2.078 177.816 175.900 -0.270 0.000 1.119 545 Y CA 1.308 59.355 58.100 -0.088 0.000 1.203 545 Y CB -0.118 38.363 38.460 0.035 0.000 1.026 545 Y HN 0.028 nan 8.280 nan 0.000 0.549 546 G N 0.155 108.719 108.800 -0.394 0.000 2.394 546 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 546 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 546 G C 1.769 176.144 174.900 -0.875 0.000 1.165 546 G CA 0.744 45.023 45.100 -1.368 0.000 0.784 546 G HN 0.545 nan 8.290 nan 0.000 0.535 547 A N 1.386 123.986 122.820 -0.368 0.000 1.858 547 A HA 0.234 4.554 4.320 -0.000 0.000 0.216 547 A C 2.807 180.290 177.584 -0.169 0.000 1.190 547 A CA 2.394 54.350 52.037 -0.136 0.000 0.617 547 A CB -0.913 18.039 19.000 -0.080 0.000 0.827 547 A HN 0.816 nan 8.150 nan 0.000 0.443 548 A N -1.793 120.890 122.820 -0.229 0.000 2.015 548 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 548 A C 2.170 179.581 177.584 -0.289 0.000 1.163 548 A CA 1.485 53.393 52.037 -0.214 0.000 0.646 548 A CB -1.144 17.728 19.000 -0.213 0.000 0.806 548 A HN 0.631 nan 8.150 nan 0.000 0.448 549 C N -1.921 117.090 119.300 -0.482 0.000 2.522 549 C HA 0.260 4.720 4.460 -0.000 0.000 0.271 549 C C 1.871 176.614 174.990 -0.411 0.000 1.425 549 C CA 0.459 59.185 59.018 -0.486 0.000 1.751 549 C CB -1.803 25.601 27.740 -0.561 0.000 1.775 549 C HN 0.645 nan 8.230 nan 0.000 0.557 550 F N -0.865 118.954 119.950 -0.218 0.000 2.680 550 F HA 0.266 4.793 4.527 -0.000 0.000 0.290 550 F C 2.161 177.885 175.800 -0.127 0.000 1.114 550 F CA 0.488 58.351 58.000 -0.228 0.000 1.333 550 F CB -0.078 38.732 39.000 -0.317 0.000 1.091 550 F HN 0.073 nan 8.300 nan 0.000 0.606 551 A N 0.218 123.068 122.820 0.050 0.000 2.370 551 A HA 0.441 4.761 4.320 -0.000 0.000 0.238 551 A C 1.739 179.323 177.584 -0.001 0.000 1.289 551 A CA 0.674 52.720 52.037 0.016 0.000 0.885 551 A CB -1.269 17.724 19.000 -0.011 0.000 0.961 551 A HN 0.529 nan 8.150 nan 0.000 0.499 552 G N -0.443 108.359 108.800 0.003 0.000 2.187 552 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.261 552 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.261 552 G C 0.651 175.527 174.900 -0.040 0.000 1.000 552 G CA 1.026 46.121 45.100 -0.008 0.000 0.718 552 G HN 0.555 nan 8.290 nan 0.000 0.519 553 E N -0.734 119.426 120.200 -0.068 0.000 2.122 553 E HA 0.171 4.521 4.350 -0.000 0.000 0.190 553 E C 1.340 177.877 176.600 -0.104 0.000 0.977 553 E CA 1.330 57.684 56.400 -0.077 0.000 0.820 553 E CB 0.109 29.760 29.700 -0.081 0.000 0.770 553 E HN 0.667 nan 8.360 nan 0.000 0.462 554 Q N -0.351 119.348 119.800 -0.167 0.000 2.345 554 Q HA 0.586 4.926 4.340 -0.000 0.000 0.268 554 Q C -1.462 174.425 176.000 -0.188 0.000 1.054 554 Q CA -0.757 54.919 55.803 -0.211 0.000 0.835 554 Q CB 1.770 30.265 28.738 -0.405 0.000 1.339 554 Q HN 0.080 nan 8.270 nan 0.000 0.447 555 A N 2.034 124.773 122.820 -0.135 0.000 2.328 555 A HA 0.814 5.134 4.320 -0.000 0.000 0.284 555 A C 0.159 177.670 177.584 -0.121 0.000 1.160 555 A CA 0.586 52.550 52.037 -0.121 0.000 0.818 555 A CB 0.075 19.026 19.000 -0.080 0.000 1.087 555 A HN 1.013 nan 8.150 nan 0.000 0.504 556 G N 1.303 109.982 108.800 -0.202 0.000 2.317 556 G HA2 0.460 4.420 3.960 -0.000 0.000 0.293 556 G HA3 0.460 4.420 3.960 -0.000 0.000 0.293 556 G C -1.264 173.373 174.900 -0.437 0.000 1.287 556 G CA -0.841 44.145 45.100 -0.190 0.000 0.850 556 G HN 0.838 nan 8.290 nan 0.000 0.515 557 H N -1.166 117.782 119.070 -0.203 0.000 2.812 557 H HA 0.707 5.263 4.556 -0.000 0.000 0.355 557 H C 0.102 175.376 175.328 -0.090 0.000 1.207 557 H CA 0.145 55.880 56.048 -0.521 0.000 1.217 557 H CB 1.877 30.723 29.762 -1.527 0.000 1.874 557 H HN 0.811 nan 8.280 nan 0.000 0.581 558 F N -2.481 117.556 119.950 0.145 0.000 3.086 558 F HA 0.305 4.832 4.527 -0.000 0.000 0.411 558 F C -1.089 175.067 175.800 0.593 0.000 1.033 558 F CA -0.560 57.654 58.000 0.357 0.000 0.911 558 F CB 0.913 40.191 39.000 0.463 0.000 1.496 558 F HN 0.353 nan 8.300 nan 0.000 0.527 559 Y N 0.958 121.327 120.300 0.116 0.000 2.264 559 Y HA 0.351 4.901 4.550 -0.000 0.000 0.315 559 Y C 0.565 176.510 175.900 0.075 0.000 1.262 559 Y CA -0.712 57.516 58.100 0.213 0.000 1.176 559 Y CB 1.701 40.346 38.460 0.309 0.000 1.283 559 Y HN -0.006 nan 8.280 nan 0.000 0.405 560 S N 3.387 118.985 115.700 -0.169 0.000 2.528 560 S HA -0.164 4.306 4.470 -0.000 0.000 0.244 560 S C 1.831 176.352 174.600 -0.132 0.000 0.982 560 S CA 1.528 59.658 58.200 -0.117 0.000 0.953 560 S CB -0.158 62.984 63.200 -0.098 0.000 0.754 560 S HN 0.721 nan 8.310 nan 0.000 0.529 561 R N 0.960 121.377 120.500 -0.138 0.000 2.100 561 R HA 0.076 4.416 4.340 -0.000 0.000 0.220 561 R C 1.815 178.165 176.300 0.084 0.000 1.091 561 R CA 0.985 57.108 56.100 0.038 0.000 0.986 561 R CB -0.121 30.308 30.300 0.214 0.000 0.888 561 R HN 0.275 nan 8.270 nan 0.000 0.444 562 I N -0.391 120.244 120.570 0.109 0.000 2.235 562 I HA 0.014 4.184 4.170 -0.000 0.000 0.241 562 I C 0.890 176.993 176.117 -0.022 0.000 1.085 562 I CA 0.833 62.164 61.300 0.051 0.000 1.378 562 I CB -0.798 37.206 38.000 0.007 0.000 1.076 562 I HN 0.183 nan 8.210 nan 0.000 0.415 563 S N 0.307 115.959 115.700 -0.080 0.000 2.548 563 S HA 0.415 4.885 4.470 -0.000 0.000 0.278 563 S C -1.148 173.420 174.600 -0.052 0.000 1.150 563 S CA -0.749 57.425 58.200 -0.044 0.000 0.907 563 S CB 1.586 64.756 63.200 -0.050 0.000 1.108 563 S HN 0.377 nan 8.310 nan 0.000 0.459 564 N N 3.542 122.188 118.700 -0.089 0.000 2.225 564 N HA 0.629 5.369 4.740 -0.000 0.000 0.298 564 N C -2.221 173.117 175.510 -0.287 0.000 1.076 564 N CA -2.194 50.718 53.050 -0.230 0.000 0.792 564 N CB 2.181 40.637 38.487 -0.052 0.000 1.498 564 N HN 0.256 nan 8.380 nan 0.000 0.474 565 P HA -0.130 nan 4.420 nan 0.000 0.216 565 P C 0.762 177.932 177.300 -0.218 0.000 1.153 565 P CA 1.506 64.335 63.100 -0.452 0.000 0.858 565 P CB 0.178 31.343 31.700 -0.892 0.000 0.789 566 T N -0.725 113.752 114.554 -0.128 0.000 2.821 566 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 566 T C 1.593 176.259 174.700 -0.058 0.000 1.046 566 T CA 0.980 63.050 62.100 -0.049 0.000 1.139 566 T CB -0.712 68.170 68.868 0.023 0.000 0.871 566 T HN -0.051 nan 8.240 nan 0.000 0.454 567 L N 1.571 122.765 121.223 -0.050 0.000 2.156 567 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 567 L C 2.167 179.021 176.870 -0.027 0.000 1.095 567 L CA 1.214 56.034 54.840 -0.034 0.000 0.770 567 L CB -0.717 41.328 42.059 -0.024 0.000 0.914 567 L HN 0.139 nan 8.230 nan 0.000 0.439 568 N N -0.806 117.875 118.700 -0.031 0.000 2.244 568 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 568 N C 1.861 177.371 175.510 -0.001 0.000 1.016 568 N CA 0.857 53.904 53.050 -0.005 0.000 0.866 568 N CB -0.227 38.269 38.487 0.015 0.000 0.980 568 N HN 0.258 nan 8.380 nan 0.000 0.430 569 L N 0.463 121.672 121.223 -0.024 0.000 2.072 569 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 569 L C 2.040 178.902 176.870 -0.014 0.000 1.079 569 L CA 0.849 55.678 54.840 -0.019 0.000 0.752 569 L CB -0.275 41.736 42.059 -0.080 0.000 0.906 569 L HN 0.217 nan 8.230 nan 0.000 0.436 570 L N -0.021 121.181 121.223 -0.035 0.000 2.012 570 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 570 L C 2.329 179.188 176.870 -0.018 0.000 1.073 570 L CA 1.814 56.632 54.840 -0.036 0.000 0.748 570 L CB -0.285 41.749 42.059 -0.041 0.000 0.891 570 L HN 0.389 nan 8.230 nan 0.000 0.431 571 E N 0.005 120.201 120.200 -0.006 0.000 2.031 571 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 571 E C 2.213 178.822 176.600 0.015 0.000 0.994 571 E CA 1.308 57.711 56.400 0.005 0.000 0.800 571 E CB -0.222 29.484 29.700 0.010 0.000 0.752 571 E HN 0.640 nan 8.360 nan 0.000 0.447 572 A N 1.428 124.271 122.820 0.039 0.000 1.908 572 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 572 A C 2.110 179.738 177.584 0.074 0.000 1.181 572 A CA 1.782 53.866 52.037 0.079 0.000 0.627 572 A CB -0.502 18.573 19.000 0.125 0.000 0.818 572 A HN 0.089 nan 8.150 nan 0.000 0.445 573 R N -1.558 118.989 120.500 0.077 0.000 2.073 573 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 573 R C 2.157 178.395 176.300 -0.104 0.000 1.134 573 R CA 1.727 57.837 56.100 0.015 0.000 0.952 573 R CB -0.274 30.038 30.300 0.022 0.000 0.850 573 R HN 0.374 nan 8.270 nan 0.000 0.433 574 M N 0.360 119.920 119.600 -0.066 0.000 2.108 574 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 574 M C 2.346 178.609 176.300 -0.062 0.000 1.066 574 M CA 1.806 57.063 55.300 -0.071 0.000 1.107 574 M CB -1.150 31.424 32.600 -0.045 0.000 1.356 574 M HN 0.331 nan 8.290 nan 0.000 0.406 575 A N -0.635 122.155 122.820 -0.051 0.000 1.892 575 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 575 A C 2.466 179.991 177.584 -0.098 0.000 1.188 575 A CA 2.613 54.625 52.037 -0.043 0.000 0.631 575 A CB -1.183 17.804 19.000 -0.021 0.000 0.822 575 A HN 0.530 nan 8.150 nan 0.000 0.447 576 S N -0.434 115.129 115.700 -0.228 0.000 2.383 576 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 576 S C 1.915 176.383 174.600 -0.219 0.000 1.030 576 S CA 1.529 59.517 58.200 -0.353 0.000 1.002 576 S CB -0.536 62.110 63.200 -0.924 0.000 0.829 576 S HN 0.478 nan 8.310 nan 0.000 0.467 577 L N 0.635 121.737 121.223 -0.202 0.000 2.201 577 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 577 L C 2.208 179.128 176.870 0.084 0.000 1.105 577 L CA 1.081 55.850 54.840 -0.118 0.000 0.775 577 L CB -0.399 41.559 42.059 -0.169 0.000 0.913 577 L HN 0.349 nan 8.230 nan 0.000 0.440 578 E N 0.069 120.296 120.200 0.045 0.000 2.474 578 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 578 E C 1.064 177.692 176.600 0.047 0.000 1.039 578 E CA 0.531 56.980 56.400 0.082 0.000 0.881 578 E CB 0.555 30.311 29.700 0.093 0.000 0.970 578 E HN 0.428 nan 8.360 nan 0.000 0.486 579 G N 1.630 110.440 108.800 0.018 0.000 2.295 579 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 579 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 579 G C 0.418 175.324 174.900 0.009 0.000 1.055 579 G CA 0.357 45.464 45.100 0.011 0.000 0.922 579 G HN 0.409 nan 8.290 nan 0.000 0.503 580 G N -1.632 107.169 108.800 0.002 0.000 2.473 580 G HA2 0.660 4.620 3.960 -0.000 0.000 0.321 580 G HA3 0.660 4.620 3.960 -0.000 0.000 0.321 580 G C 0.539 175.443 174.900 0.007 0.000 1.200 580 G CA 0.050 45.155 45.100 0.008 0.000 0.963 580 G HN 0.204 nan 8.290 nan 0.000 0.483 581 E N -0.232 119.976 120.200 0.014 0.000 2.047 581 E HA 0.125 4.475 4.350 -0.000 0.000 0.191 581 E C 1.054 177.667 176.600 0.020 0.000 0.987 581 E CA 1.233 57.644 56.400 0.018 0.000 0.799 581 E CB 0.194 29.905 29.700 0.019 0.000 0.752 581 E HN 0.509 nan 8.360 nan 0.000 0.449 582 A N 0.124 122.956 122.820 0.020 0.000 2.587 582 A HA 0.666 4.986 4.320 -0.000 0.000 0.293 582 A C -0.456 177.142 177.584 0.023 0.000 1.087 582 A CA -0.158 51.893 52.037 0.022 0.000 0.692 582 A CB 1.992 21.006 19.000 0.023 0.000 1.291 582 A HN 0.146 nan 8.150 nan 0.000 0.407 583 G N -0.464 108.350 108.800 0.023 0.000 2.630 583 G HA2 0.663 4.623 3.960 -0.000 0.000 0.296 583 G HA3 0.663 4.623 3.960 -0.000 0.000 0.296 583 G C -1.610 173.306 174.900 0.026 0.000 1.285 583 G CA -0.570 44.546 45.100 0.026 0.000 0.958 583 G HN 0.939 nan 8.290 nan 0.000 0.479 584 L N 0.322 121.564 121.223 0.031 0.000 2.493 584 L HA 0.702 5.042 4.340 -0.000 0.000 0.265 584 L C -0.515 176.372 176.870 0.029 0.000 0.954 584 L CA -0.869 53.989 54.840 0.029 0.000 0.844 584 L CB 1.841 43.921 42.059 0.035 0.000 1.302 584 L HN 0.763 nan 8.230 nan 0.000 0.405 585 A N 5.275 128.107 122.820 0.020 0.000 2.292 585 A HA 0.823 5.143 4.320 -0.000 0.000 0.319 585 A C -1.100 176.496 177.584 0.021 0.000 1.206 585 A CA -0.349 51.699 52.037 0.017 0.000 0.835 585 A CB 1.137 20.140 19.000 0.005 0.000 1.164 585 A HN 0.588 nan 8.150 nan 0.000 0.505 586 L N 0.897 122.135 121.223 0.025 0.000 2.303 586 L HA 0.644 4.984 4.340 -0.000 0.000 0.256 586 L C 1.448 178.333 176.870 0.025 0.000 1.034 586 L CA -0.207 54.649 54.840 0.027 0.000 0.832 586 L CB 1.533 43.611 42.059 0.031 0.000 1.403 586 L HN 0.717 nan 8.230 nan 0.000 0.419 587 A N -0.018 122.817 122.820 0.026 0.000 2.125 587 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 587 A C 0.726 178.328 177.584 0.029 0.000 1.156 587 A CA 1.541 53.595 52.037 0.028 0.000 0.671 587 A CB -0.561 18.456 19.000 0.029 0.000 0.794 587 A HN 0.803 nan 8.150 nan 0.000 0.459 588 S N -5.339 110.378 115.700 0.028 0.000 2.656 588 S HA 0.445 4.915 4.470 -0.000 0.000 0.265 588 S C 0.937 175.551 174.600 0.023 0.000 1.110 588 S CA 0.287 58.504 58.200 0.028 0.000 0.821 588 S CB 0.367 63.587 63.200 0.034 0.000 1.099 588 S HN 0.965 nan 8.310 nan 0.000 0.471 589 G N 0.982 109.791 108.800 0.015 0.000 2.476 589 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 589 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 589 G C 1.214 176.116 174.900 0.003 0.000 1.164 589 G CA 1.397 46.498 45.100 0.001 0.000 0.768 589 G HN 0.615 nan 8.290 nan 0.000 0.560 590 M N 1.266 120.872 119.600 0.010 0.000 2.460 590 M HA 0.051 4.531 4.480 -0.000 0.000 0.263 590 M C 2.690 178.949 176.300 -0.069 0.000 1.071 590 M CA 0.870 56.156 55.300 -0.023 0.000 1.096 590 M CB -1.323 31.285 32.600 0.013 0.000 1.408 590 M HN 0.283 nan 8.290 nan 0.000 0.463 591 G N -0.154 108.635 108.800 -0.019 0.000 2.403 591 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 591 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 591 G C 1.657 176.556 174.900 -0.002 0.000 1.154 591 G CA 0.914 46.010 45.100 -0.006 0.000 0.784 591 G HN 0.520 nan 8.290 nan 0.000 0.538 592 A N 0.549 123.373 122.820 0.006 0.000 1.874 592 A HA 0.206 4.526 4.320 -0.000 0.000 0.214 592 A C 2.333 179.926 177.584 0.014 0.000 1.189 592 A CA 0.929 52.981 52.037 0.024 0.000 0.615 592 A CB -0.315 18.710 19.000 0.042 0.000 0.830 592 A HN 0.288 nan 8.150 nan 0.000 0.443 593 I N 0.488 121.055 120.570 -0.007 0.000 2.099 593 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 593 I C 2.960 178.985 176.117 -0.152 0.000 1.066 593 I CA 2.185 63.477 61.300 -0.013 0.000 1.324 593 I CB -0.285 37.708 38.000 -0.012 0.000 1.037 593 I HN 0.554 nan 8.210 nan 0.000 0.401 594 T N -3.304 111.033 114.554 -0.361 0.000 2.867 594 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 594 T C 1.983 176.650 174.700 -0.055 0.000 1.057 594 T CA 1.465 63.203 62.100 -0.603 0.000 1.136 594 T CB -0.433 67.978 68.868 -0.763 0.000 0.874 594 T HN 0.163 nan 8.240 nan 0.000 0.466 595 S N 1.083 116.809 115.700 0.045 0.000 2.402 595 S HA -0.042 4.428 4.470 -0.000 0.000 0.229 595 S C 2.236 176.915 174.600 0.131 0.000 1.021 595 S CA 1.390 59.674 58.200 0.140 0.000 0.974 595 S CB -0.651 62.600 63.200 0.085 0.000 0.800 595 S HN 0.692 nan 8.310 nan 0.000 0.484 596 T N 2.900 117.503 114.554 0.081 0.000 2.698 596 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 596 T C 1.798 176.556 174.700 0.097 0.000 1.044 596 T CA 0.952 63.104 62.100 0.085 0.000 1.149 596 T CB -0.452 68.465 68.868 0.081 0.000 0.864 596 T HN 0.247 nan 8.240 nan 0.000 0.419 597 L N -0.943 120.321 121.223 0.068 0.000 2.083 597 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 597 L C 2.501 179.432 176.870 0.101 0.000 1.083 597 L CA 1.378 56.244 54.840 0.043 0.000 0.752 597 L CB -0.641 41.410 42.059 -0.014 0.000 0.899 597 L HN 0.374 nan 8.230 nan 0.000 0.433 598 W N 0.337 121.706 121.300 0.115 0.000 2.350 598 W HA -0.257 4.403 4.660 -0.000 0.000 0.289 598 W C 2.911 179.450 176.519 0.034 0.000 1.215 598 W CA 1.356 58.748 57.345 0.078 0.000 1.236 598 W CB -0.088 29.404 29.460 0.053 0.000 1.130 598 W HN 0.248 nan 8.180 nan 0.000 0.541 599 T N -1.687 113.025 114.554 0.263 0.000 3.031 599 T HA -0.007 4.343 4.350 -0.000 0.000 0.254 599 T C 1.636 176.406 174.700 0.117 0.000 1.060 599 T CA 0.718 62.915 62.100 0.160 0.000 1.135 599 T CB -0.265 68.675 68.868 0.119 0.000 0.896 599 T HN 0.063 nan 8.240 nan 0.000 0.472 600 L N 0.148 121.434 121.223 0.105 0.000 2.131 600 L HA 0.376 4.716 4.340 -0.000 0.000 0.206 600 L C 0.867 177.777 176.870 0.066 0.000 1.087 600 L CA 0.469 55.354 54.840 0.075 0.000 0.767 600 L CB -0.205 41.893 42.059 0.065 0.000 0.917 600 L HN 0.238 nan 8.230 nan 0.000 0.441 601 L N -0.068 121.196 121.223 0.070 0.000 2.343 601 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 601 L C 0.036 176.957 176.870 0.084 0.000 1.056 601 L CA -0.458 54.412 54.840 0.049 0.000 0.804 601 L CB 1.198 43.253 42.059 -0.006 0.000 1.203 601 L HN 0.039 nan 8.230 nan 0.000 0.440 602 R N 1.391 121.930 120.500 0.065 0.000 2.905 602 R HA 0.526 4.866 4.340 -0.000 0.000 0.260 602 R C -2.671 173.671 176.300 0.071 0.000 1.086 602 R CA -2.395 53.754 56.100 0.082 0.000 0.978 602 R CB 1.533 31.872 30.300 0.066 0.000 1.215 602 R HN 0.195 nan 8.270 nan 0.000 0.480 603 P HA 0.186 nan 4.420 nan 0.000 0.271 603 P C 0.461 177.787 177.300 0.044 0.000 1.220 603 P CA 0.638 63.783 63.100 0.075 0.000 0.768 603 P CB 0.556 32.313 31.700 0.096 0.000 0.848 604 G N 2.297 111.113 108.800 0.027 0.000 2.307 604 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.210 604 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.210 604 G C -0.022 174.882 174.900 0.006 0.000 1.005 604 G CA -0.400 44.710 45.100 0.016 0.000 0.634 604 G HN 0.495 nan 8.290 nan 0.000 0.496 605 D N 1.081 121.485 120.400 0.007 0.000 2.360 605 D HA 0.510 5.150 4.640 -0.000 0.000 0.242 605 D C 0.364 176.651 176.300 -0.022 0.000 1.184 605 D CA 0.245 54.244 54.000 -0.002 0.000 0.930 605 D CB 1.341 42.143 40.800 0.005 0.000 1.161 605 D HN 0.557 nan 8.370 nan 0.000 0.447 606 E N -0.217 119.967 120.200 -0.027 0.000 2.277 606 E HA 0.547 4.897 4.350 -0.000 0.000 0.266 606 E C -1.729 174.839 176.600 -0.053 0.000 0.901 606 E CA -0.905 55.466 56.400 -0.048 0.000 0.782 606 E CB 2.300 31.977 29.700 -0.039 0.000 1.228 606 E HN 0.135 nan 8.360 nan 0.000 0.424 607 V N 4.672 124.537 119.914 -0.082 0.000 2.686 607 V HA 0.384 4.504 4.120 -0.000 0.000 0.306 607 V C -1.772 174.270 176.094 -0.087 0.000 1.065 607 V CA -0.831 61.425 62.300 -0.074 0.000 0.894 607 V CB 1.628 33.386 31.823 -0.109 0.000 1.004 607 V HN 0.586 nan 8.190 nan 0.000 0.424 608 L N 6.926 128.127 121.223 -0.037 0.000 2.292 608 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 608 L C -0.237 176.633 176.870 -0.000 0.000 1.065 608 L CA -0.174 54.643 54.840 -0.039 0.000 0.806 608 L CB 1.239 43.289 42.059 -0.016 0.000 1.175 608 L HN 0.525 nan 8.230 nan 0.000 0.431 609 L N 1.962 123.133 121.223 -0.087 0.000 2.322 609 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 609 L C 0.731 177.657 176.870 0.094 0.000 1.012 609 L CA -0.522 54.299 54.840 -0.031 0.000 0.815 609 L CB 1.477 43.305 42.059 -0.385 0.000 1.295 609 L HN 0.633 nan 8.230 nan 0.000 0.438 610 G N 0.356 109.307 108.800 0.252 0.000 2.415 610 G HA2 0.258 4.218 3.960 -0.000 0.000 0.269 610 G HA3 0.258 4.218 3.960 -0.000 0.000 0.269 610 G C 0.691 175.780 174.900 0.316 0.000 1.209 610 G CA -0.305 44.943 45.100 0.245 0.000 0.835 610 G HN 0.831 nan 8.290 nan 0.000 0.534 611 N N 0.074 118.900 118.700 0.210 0.000 2.106 611 N HA -0.173 4.567 4.740 -0.000 0.000 0.200 611 N C 0.878 176.461 175.510 0.121 0.000 1.014 611 N CA 1.902 55.032 53.050 0.134 0.000 0.891 611 N CB -0.180 38.274 38.487 -0.056 0.000 1.069 611 N HN 0.452 nan 8.380 nan 0.000 0.490 612 T N 0.616 115.235 114.554 0.107 0.000 2.823 612 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 612 T C -0.307 174.556 174.700 0.272 0.000 0.998 612 T CA -0.611 61.558 62.100 0.115 0.000 0.994 612 T CB 1.373 70.254 68.868 0.021 0.000 0.960 612 T HN 0.021 nan 8.240 nan 0.000 0.448 613 L N 1.211 122.662 121.223 0.379 0.000 2.230 613 L HA 0.592 4.932 4.340 -0.000 0.000 0.255 613 L C -0.768 176.342 176.870 0.400 0.000 1.039 613 L CA -1.544 53.547 54.840 0.418 0.000 0.846 613 L CB 0.971 43.335 42.059 0.508 0.000 1.419 613 L HN 0.542 nan 8.230 nan 0.000 0.435 614 Y N 0.486 120.937 120.300 0.253 0.000 2.425 614 Y HA 0.203 4.753 4.550 -0.000 0.000 0.331 614 Y C 1.191 177.223 175.900 0.219 0.000 1.157 614 Y CA 0.246 58.463 58.100 0.196 0.000 1.372 614 Y CB 1.366 39.926 38.460 0.167 0.000 1.253 614 Y HN 0.674 nan 8.280 nan 0.000 0.536 615 G N 3.593 112.165 108.800 -0.379 0.000 2.732 615 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 615 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 615 G C 1.535 176.299 174.900 -0.226 0.000 1.203 615 G CA 1.521 46.418 45.100 -0.339 0.000 0.780 615 G HN 0.834 nan 8.290 nan 0.000 0.621 616 C N 0.365 119.380 119.300 -0.475 0.000 2.422 616 C HA 0.015 4.475 4.460 -0.000 0.000 0.279 616 C C 3.217 178.314 174.990 0.179 0.000 1.305 616 C CA 1.458 60.442 59.018 -0.057 0.000 1.757 616 C CB -1.233 26.542 27.740 0.059 0.000 1.962 616 C HN 0.517 nan 8.230 nan 0.000 0.499 617 T N 0.709 115.441 114.554 0.297 0.000 2.867 617 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 617 T C 1.482 176.344 174.700 0.269 0.000 1.057 617 T CA 1.325 63.614 62.100 0.316 0.000 1.136 617 T CB -0.387 68.703 68.868 0.370 0.000 0.874 617 T HN 0.594 nan 8.240 nan 0.000 0.466 618 F N 2.069 122.111 119.950 0.154 0.000 2.146 618 F HA 0.092 4.619 4.527 -0.000 0.000 0.298 618 F C 2.476 178.339 175.800 0.104 0.000 1.096 618 F CA 0.951 59.068 58.000 0.194 0.000 1.275 618 F CB -0.434 38.667 39.000 0.169 0.000 1.008 618 F HN 0.136 nan 8.300 nan 0.000 0.480 619 A N 0.089 123.057 122.820 0.246 0.000 1.902 619 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 619 A C 2.079 179.684 177.584 0.034 0.000 1.181 619 A CA 1.647 53.704 52.037 0.033 0.000 0.623 619 A CB -1.558 17.495 19.000 0.089 0.000 0.818 619 A HN 0.565 nan 8.150 nan 0.000 0.443 620 F N 0.297 120.229 119.950 -0.030 0.000 2.146 620 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 620 F C 1.816 177.515 175.800 -0.168 0.000 1.096 620 F CA 1.143 59.102 58.000 -0.069 0.000 1.275 620 F CB -0.239 38.701 39.000 -0.099 0.000 1.008 620 F HN 0.101 nan 8.300 nan 0.000 0.480 621 L N 0.265 121.226 121.223 -0.437 0.000 1.994 621 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 621 L C 2.713 179.214 176.870 -0.615 0.000 1.071 621 L CA 1.977 56.424 54.840 -0.655 0.000 0.745 621 L CB -1.776 39.970 42.059 -0.522 0.000 0.892 621 L HN 0.299 nan 8.230 nan 0.000 0.431 622 H N -1.785 117.005 119.070 -0.466 0.000 2.448 622 H HA 0.005 4.561 4.556 -0.000 0.000 0.292 622 H C 1.273 176.665 175.328 0.106 0.000 1.035 622 H CA 1.057 56.929 56.048 -0.294 0.000 1.349 622 H CB 0.494 29.945 29.762 -0.518 0.000 1.425 622 H HN 0.442 nan 8.280 nan 0.000 0.539 623 H N -1.121 117.945 119.070 -0.007 0.000 2.755 623 H HA 0.248 4.804 4.556 -0.000 0.000 0.273 623 H C 1.557 176.909 175.328 0.040 0.000 1.055 623 H CA 0.306 56.376 56.048 0.037 0.000 1.191 623 H CB 0.492 30.312 29.762 0.097 0.000 1.536 623 H HN 0.318 nan 8.280 nan 0.000 0.529 624 G N 0.795 109.594 108.800 -0.001 0.000 2.992 624 G HA2 0.135 4.095 3.960 -0.000 0.000 0.201 624 G HA3 0.135 4.095 3.960 -0.000 0.000 0.201 624 G C 1.233 176.062 174.900 -0.118 0.000 2.057 624 G CA 0.089 45.157 45.100 -0.054 0.000 0.800 624 G HN 0.103 nan 8.290 nan 0.000 0.700 625 I N 1.816 121.925 120.570 -0.767 0.000 2.315 625 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 625 I C 2.810 178.835 176.117 -0.153 0.000 1.125 625 I CA 1.343 62.328 61.300 -0.526 0.000 1.392 625 I CB -1.278 36.171 38.000 -0.917 0.000 1.065 625 I HN 0.296 nan 8.210 nan 0.000 0.424 626 G N 0.791 109.424 108.800 -0.278 0.000 2.476 626 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 626 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 626 G C 1.424 176.298 174.900 -0.043 0.000 1.164 626 G CA 0.842 45.836 45.100 -0.177 0.000 0.768 626 G HN 0.591 nan 8.290 nan 0.000 0.560 627 E N -0.505 119.704 120.200 0.015 0.000 2.438 627 E HA 0.131 4.481 4.350 -0.000 0.000 0.192 627 E C 0.363 176.856 176.600 -0.180 0.000 1.110 627 E CA -0.154 56.209 56.400 -0.060 0.000 0.893 627 E CB -0.063 29.591 29.700 -0.077 0.000 0.990 627 E HN 0.555 nan 8.360 nan 0.000 0.490 628 F N -0.560 119.395 119.950 0.008 0.000 2.729 628 F HA 0.277 4.804 4.527 -0.000 0.000 0.315 628 F C 1.376 177.194 175.800 0.030 0.000 1.102 628 F CA 0.047 58.080 58.000 0.055 0.000 1.204 628 F CB 1.710 40.805 39.000 0.158 0.000 1.052 628 F HN 0.094 nan 8.300 nan 0.000 0.551 629 G N 0.248 109.107 108.800 0.099 0.000 2.192 629 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 629 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 629 G C -0.308 174.609 174.900 0.027 0.000 0.999 629 G CA -0.183 44.951 45.100 0.056 0.000 0.659 629 G HN 0.034 nan 8.290 nan 0.000 0.503 630 V N 1.795 121.710 119.914 0.002 0.000 2.465 630 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 630 V C 0.628 176.668 176.094 -0.090 0.000 1.045 630 V CA -0.541 61.730 62.300 -0.049 0.000 0.938 630 V CB 1.528 33.295 31.823 -0.094 0.000 0.986 630 V HN 0.292 nan 8.190 nan 0.000 0.467 631 K N 5.582 125.935 120.400 -0.078 0.000 2.276 631 K HA 0.605 4.925 4.320 -0.000 0.000 0.283 631 K C -0.970 175.551 176.600 -0.131 0.000 1.044 631 K CA -0.193 56.042 56.287 -0.087 0.000 0.944 631 K CB 0.780 33.248 32.500 -0.053 0.000 1.012 631 K HN 0.482 nan 8.250 nan 0.000 0.472 632 L N 2.657 123.785 121.223 -0.157 0.000 2.362 632 L HA 0.616 4.956 4.340 -0.000 0.000 0.271 632 L C -0.216 176.572 176.870 -0.137 0.000 1.002 632 L CA -1.000 53.707 54.840 -0.222 0.000 0.818 632 L CB 1.793 43.614 42.059 -0.397 0.000 1.298 632 L HN 0.531 nan 8.230 nan 0.000 0.420 633 R N 1.153 121.559 120.500 -0.157 0.000 2.515 633 R HA 0.352 4.692 4.340 -0.000 0.000 0.278 633 R C -1.402 174.840 176.300 -0.096 0.000 1.107 633 R CA -0.696 55.373 56.100 -0.052 0.000 0.945 633 R CB 1.679 31.963 30.300 -0.027 0.000 1.219 633 R HN 0.688 nan 8.270 nan 0.000 0.434 634 H N 2.907 122.001 119.070 0.041 0.000 2.562 634 H HA 0.353 4.909 4.556 -0.000 0.000 0.314 634 H C -0.513 174.827 175.328 0.021 0.000 1.079 634 H CA -0.308 55.773 56.048 0.055 0.000 1.349 634 H CB 1.778 31.593 29.762 0.089 0.000 1.432 634 H HN 0.127 nan 8.280 nan 0.000 0.479 635 V N 3.120 123.093 119.914 0.097 0.000 2.686 635 V HA -0.034 4.086 4.120 -0.000 0.000 0.306 635 V C 0.210 176.311 176.094 0.012 0.000 1.065 635 V CA -1.083 61.238 62.300 0.034 0.000 0.894 635 V CB 2.329 34.146 31.823 -0.009 0.000 1.004 635 V HN 0.760 nan 8.190 nan 0.000 0.424 636 D N 5.379 125.779 120.400 0.000 0.000 2.383 636 D HA -0.008 4.632 4.640 -0.000 0.000 0.275 636 D C 1.100 177.384 176.300 -0.027 0.000 1.344 636 D CA -0.153 53.852 54.000 0.007 0.000 0.984 636 D CB 0.854 41.655 40.800 0.003 0.000 1.104 636 D HN 0.363 nan 8.370 nan 0.000 0.524 637 M N 3.065 122.612 119.600 -0.090 0.000 2.706 637 M HA -0.092 4.388 4.480 -0.000 0.000 0.251 637 M C 1.545 177.706 176.300 -0.232 0.000 1.070 637 M CA 0.391 55.519 55.300 -0.287 0.000 1.073 637 M CB -0.900 31.287 32.600 -0.688 0.000 1.449 637 M HN 0.460 nan 8.290 nan 0.000 0.531 638 A N -1.107 121.666 122.820 -0.078 0.000 2.169 638 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 638 A C 0.729 178.284 177.584 -0.047 0.000 1.168 638 A CA 0.110 52.100 52.037 -0.079 0.000 0.813 638 A CB 0.097 19.069 19.000 -0.047 0.000 0.861 638 A HN 0.290 nan 8.150 nan 0.000 0.481 639 D N 0.513 120.894 120.400 -0.032 0.000 2.443 639 D HA 0.390 5.030 4.640 -0.000 0.000 0.221 639 D C 0.748 177.021 176.300 -0.044 0.000 1.097 639 D CA -0.226 53.757 54.000 -0.028 0.000 0.865 639 D CB 0.699 41.489 40.800 -0.017 0.000 1.034 639 D HN 0.232 nan 8.370 nan 0.000 0.511 640 L N 2.712 123.910 121.223 -0.041 0.000 2.395 640 L HA -0.084 4.256 4.340 -0.000 0.000 0.218 640 L C 2.213 179.069 176.870 -0.022 0.000 1.130 640 L CA 0.525 55.343 54.840 -0.037 0.000 0.826 640 L CB -0.018 42.024 42.059 -0.028 0.000 0.941 640 L HN 0.348 nan 8.230 nan 0.000 0.451 641 Q N 0.126 119.916 119.800 -0.018 0.000 2.046 641 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 641 Q C 2.436 178.427 176.000 -0.014 0.000 0.975 641 Q CA 1.951 57.748 55.803 -0.010 0.000 0.836 641 Q CB -0.198 28.535 28.738 -0.009 0.000 0.896 641 Q HN 0.490 nan 8.270 nan 0.000 0.428 642 A N 0.294 123.101 122.820 -0.021 0.000 1.930 642 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 642 A C 1.982 179.545 177.584 -0.035 0.000 1.175 642 A CA 0.896 52.919 52.037 -0.024 0.000 0.627 642 A CB -0.773 18.214 19.000 -0.023 0.000 0.815 642 A HN 0.458 nan 8.150 nan 0.000 0.443 643 L N -0.588 120.608 121.223 -0.045 0.000 1.989 643 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 643 L C 2.626 179.451 176.870 -0.075 0.000 1.071 643 L CA 2.258 57.059 54.840 -0.064 0.000 0.749 643 L CB -0.559 41.456 42.059 -0.074 0.000 0.890 643 L HN 0.397 nan 8.230 nan 0.000 0.431 644 E N 0.037 120.209 120.200 -0.046 0.000 2.097 644 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 644 E C 2.043 178.619 176.600 -0.041 0.000 1.000 644 E CA 1.487 57.871 56.400 -0.027 0.000 0.804 644 E CB -0.107 29.613 29.700 0.034 0.000 0.740 644 E HN 0.596 nan 8.360 nan 0.000 0.454 645 A N 1.125 123.929 122.820 -0.028 0.000 1.845 645 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 645 A C 2.453 180.013 177.584 -0.040 0.000 1.195 645 A CA 2.462 54.486 52.037 -0.021 0.000 0.616 645 A CB -0.911 18.080 19.000 -0.014 0.000 0.832 645 A HN 0.304 nan 8.150 nan 0.000 0.443 646 A N -0.907 121.883 122.820 -0.050 0.000 2.024 646 A HA -0.000 4.320 4.320 -0.000 0.000 0.220 646 A C 1.318 178.850 177.584 -0.086 0.000 1.164 646 A CA 1.134 53.139 52.037 -0.055 0.000 0.643 646 A CB -0.649 18.322 19.000 -0.048 0.000 0.806 646 A HN 0.483 nan 8.150 nan 0.000 0.451 647 M N 0.715 120.223 119.600 -0.152 0.000 2.246 647 M HA 0.152 4.632 4.480 -0.000 0.000 0.327 647 M C 0.653 176.868 176.300 -0.141 0.000 1.090 647 M CA 1.095 56.245 55.300 -0.250 0.000 1.087 647 M CB -0.567 31.645 32.600 -0.647 0.000 1.587 647 M HN 0.579 nan 8.290 nan 0.000 0.444 648 T N -0.566 113.928 114.554 -0.100 0.000 2.816 648 T HA 0.574 4.924 4.350 -0.000 0.000 0.299 648 T C -2.495 172.215 174.700 0.018 0.000 1.230 648 T CA -1.239 60.849 62.100 -0.021 0.000 1.007 648 T CB 1.807 70.665 68.868 -0.018 0.000 1.289 648 T HN 0.350 nan 8.240 nan 0.000 0.508 649 P HA 0.232 nan 4.420 nan 0.000 0.233 649 P C 1.100 178.420 177.300 0.033 0.000 1.167 649 P CA 0.586 63.717 63.100 0.051 0.000 0.770 649 P CB -0.141 31.584 31.700 0.042 0.000 0.837 650 A N -1.077 121.753 122.820 0.017 0.000 2.169 650 A HA 0.060 4.380 4.320 -0.000 0.000 0.210 650 A C 1.277 178.863 177.584 0.002 0.000 1.168 650 A CA 0.408 52.450 52.037 0.010 0.000 0.813 650 A CB -1.121 17.881 19.000 0.003 0.000 0.861 650 A HN 0.202 nan 8.150 nan 0.000 0.481 651 T N -0.237 114.313 114.554 -0.007 0.000 2.793 651 T HA 0.096 4.446 4.350 -0.000 0.000 0.289 651 T C 1.113 175.815 174.700 0.004 0.000 0.956 651 T CA -0.061 62.029 62.100 -0.016 0.000 1.177 651 T CB 0.100 68.943 68.868 -0.042 0.000 0.897 651 T HN 0.352 nan 8.240 nan 0.000 0.533 652 R N 3.189 123.692 120.500 0.006 0.000 2.128 652 R HA 0.206 4.546 4.340 -0.000 0.000 0.211 652 R C 0.657 176.975 176.300 0.030 0.000 1.067 652 R CA 0.861 56.973 56.100 0.020 0.000 1.010 652 R CB 0.156 30.467 30.300 0.017 0.000 0.922 652 R HN 0.660 nan 8.270 nan 0.000 0.457 653 V N -0.825 119.105 119.914 0.028 0.000 2.971 653 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 653 V C -1.076 175.063 176.094 0.075 0.000 1.130 653 V CA -1.054 61.279 62.300 0.054 0.000 0.964 653 V CB 2.536 34.397 31.823 0.063 0.000 1.029 653 V HN -0.040 nan 8.190 nan 0.000 0.427 654 I N 5.339 125.979 120.570 0.117 0.000 2.354 654 I HA 0.540 4.710 4.170 -0.000 0.000 0.292 654 I C -1.067 175.204 176.117 0.257 0.000 0.989 654 I CA -0.486 60.926 61.300 0.187 0.000 1.188 654 I CB 1.629 39.756 38.000 0.212 0.000 1.342 654 I HN 0.832 nan 8.210 nan 0.000 0.457 655 Y N 8.607 129.000 120.300 0.155 0.000 2.406 655 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 655 Y C -1.302 174.723 175.900 0.208 0.000 0.975 655 Y CA -0.897 57.238 58.100 0.057 0.000 1.056 655 Y CB 1.303 39.760 38.460 -0.005 0.000 1.210 655 Y HN 0.491 nan 8.280 nan 0.000 0.448 656 F N 1.412 121.186 119.950 -0.293 0.000 2.773 656 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 656 F C -1.939 173.707 175.800 -0.257 0.000 1.160 656 F CA -1.412 56.516 58.000 -0.119 0.000 0.920 656 F CB 1.221 40.210 39.000 -0.018 0.000 1.323 656 F HN 0.368 nan 8.300 nan 0.000 0.457 657 E N 0.382 120.618 120.200 0.061 0.000 2.212 657 E HA 0.619 4.969 4.350 -0.000 0.000 0.268 657 E C -1.483 175.165 176.600 0.081 0.000 0.902 657 E CA -1.294 55.070 56.400 -0.060 0.000 0.779 657 E CB 2.155 31.823 29.700 -0.053 0.000 1.172 657 E HN 0.653 nan 8.360 nan 0.000 0.409 658 S N 2.553 118.261 115.700 0.014 0.000 2.689 658 S HA 0.412 4.882 4.470 -0.000 0.000 0.274 658 S C -2.742 171.875 174.600 0.028 0.000 1.176 658 S CA -1.441 56.798 58.200 0.066 0.000 1.014 658 S CB 0.808 64.096 63.200 0.146 0.000 1.071 658 S HN 0.200 nan 8.310 nan 0.000 0.478 659 P HA 0.536 nan 4.420 nan 0.000 0.274 659 P C -0.919 176.371 177.300 -0.017 0.000 1.260 659 P CA -0.387 62.756 63.100 0.073 0.000 0.793 659 P CB 0.530 32.326 31.700 0.160 0.000 1.048 660 A N 0.493 123.349 122.820 0.060 0.000 2.437 660 A HA 0.607 4.927 4.320 -0.000 0.000 0.292 660 A C -0.544 177.084 177.584 0.074 0.000 1.173 660 A CA -0.676 51.377 52.037 0.028 0.000 0.785 660 A CB 0.624 19.703 19.000 0.130 0.000 1.351 660 A HN 0.550 nan 8.150 nan 0.000 0.431 661 N N -0.017 118.726 118.700 0.071 0.000 2.476 661 N HA 0.547 5.287 4.740 -0.000 0.000 0.276 661 N C -2.134 173.416 175.510 0.068 0.000 1.204 661 N CA -1.354 51.760 53.050 0.107 0.000 0.974 661 N CB 1.167 39.740 38.487 0.142 0.000 1.204 661 N HN 0.420 nan 8.380 nan 0.000 0.543 662 P HA 0.091 nan 4.420 nan 0.000 0.262 662 P C -0.887 176.375 177.300 -0.065 0.000 1.304 662 P CA 0.577 63.687 63.100 0.016 0.000 0.859 662 P CB -0.184 31.509 31.700 -0.012 0.000 1.310 663 N N -0.534 118.115 118.700 -0.085 0.000 2.197 663 N HA 0.142 4.882 4.740 -0.000 0.000 0.228 663 N C -0.091 175.542 175.510 0.205 0.000 1.212 663 N CA -0.498 52.438 53.050 -0.190 0.000 0.883 663 N CB 0.128 38.374 38.487 -0.401 0.000 1.107 663 N HN -0.319 nan 8.380 nan 0.000 0.519 664 M N 0.433 120.189 119.600 0.259 0.000 2.537 664 M HA -0.190 4.290 4.480 -0.000 0.000 0.205 664 M C -0.314 176.228 176.300 0.403 0.000 0.450 664 M CA 0.797 56.307 55.300 0.351 0.000 0.553 664 M CB -3.324 29.517 32.600 0.400 0.000 2.046 664 M HN 0.508 nan 8.290 nan 0.000 0.797 665 H N 1.309 120.479 119.070 0.167 0.000 2.975 665 H HA 0.464 5.020 4.556 -0.000 0.000 0.303 665 H C 0.466 175.860 175.328 0.109 0.000 1.023 665 H CA 0.481 56.591 56.048 0.103 0.000 1.473 665 H CB 0.597 30.373 29.762 0.023 0.000 1.498 665 H HN 0.344 nan 8.280 nan 0.000 0.549 666 M N 3.401 122.845 119.600 -0.261 0.000 2.371 666 M HA 0.521 5.001 4.480 -0.000 0.000 0.301 666 M C 0.156 176.245 176.300 -0.351 0.000 1.173 666 M CA -0.819 54.372 55.300 -0.182 0.000 1.020 666 M CB 1.391 33.959 32.600 -0.053 0.000 1.490 666 M HN 0.685 nan 8.290 nan 0.000 0.485 667 A N 0.370 123.101 122.820 -0.149 0.000 2.387 667 A HA 0.537 4.857 4.320 -0.000 0.000 0.303 667 A C -1.087 176.433 177.584 -0.108 0.000 1.145 667 A CA -0.524 51.405 52.037 -0.180 0.000 0.801 667 A CB 1.187 20.043 19.000 -0.240 0.000 1.342 667 A HN 0.743 nan 8.150 nan 0.000 0.440 668 D N 1.385 121.707 120.400 -0.129 0.000 2.518 668 D HA 0.292 4.932 4.640 -0.000 0.000 0.230 668 D C 1.170 177.454 176.300 -0.026 0.000 1.138 668 D CA -0.346 53.615 54.000 -0.065 0.000 0.964 668 D CB -0.308 40.452 40.800 -0.067 0.000 1.011 668 D HN 0.403 nan 8.370 nan 0.000 0.517 669 I N 1.591 122.193 120.570 0.052 0.000 2.113 669 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 669 I C 2.196 178.366 176.117 0.090 0.000 1.064 669 I CA 1.452 62.840 61.300 0.146 0.000 1.320 669 I CB -0.476 37.604 38.000 0.134 0.000 1.028 669 I HN 0.353 nan 8.210 nan 0.000 0.406 670 A N 0.987 123.833 122.820 0.044 0.000 1.969 670 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 670 A C 2.437 180.036 177.584 0.024 0.000 1.169 670 A CA 1.680 53.736 52.037 0.031 0.000 0.635 670 A CB -1.240 17.770 19.000 0.016 0.000 0.810 670 A HN 0.497 nan 8.150 nan 0.000 0.445 671 G N -0.217 108.587 108.800 0.008 0.000 2.421 671 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 671 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 671 G C 1.643 176.542 174.900 -0.001 0.000 1.171 671 G CA 1.768 46.864 45.100 -0.006 0.000 0.775 671 G HN 1.046 nan 8.290 nan 0.000 0.543 672 V N -0.566 119.342 119.914 -0.009 0.000 2.871 672 V HA 0.328 4.448 4.120 -0.000 0.000 0.256 672 V C 2.781 178.912 176.094 0.061 0.000 1.082 672 V CA 1.707 64.007 62.300 0.000 0.000 1.105 672 V CB -0.381 31.402 31.823 -0.067 0.000 0.713 672 V HN 0.398 nan 8.190 nan 0.000 0.473 673 A N 0.446 123.311 122.820 0.075 0.000 1.898 673 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 673 A C 2.376 179.996 177.584 0.060 0.000 1.181 673 A CA 2.073 54.155 52.037 0.075 0.000 0.620 673 A CB -0.631 18.408 19.000 0.064 0.000 0.819 673 A HN 0.623 nan 8.150 nan 0.000 0.442 674 K N -0.341 120.087 120.400 0.048 0.000 2.026 674 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 674 K C 1.856 178.494 176.600 0.064 0.000 1.048 674 K CA 1.545 57.858 56.287 0.043 0.000 0.929 674 K CB -0.297 32.220 32.500 0.029 0.000 0.713 674 K HN 0.497 nan 8.250 nan 0.000 0.439 675 I N 0.955 121.573 120.570 0.080 0.000 2.179 675 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 675 I C 2.446 178.696 176.117 0.222 0.000 1.088 675 I CA 1.257 62.646 61.300 0.149 0.000 1.357 675 I CB -0.344 37.714 38.000 0.097 0.000 1.051 675 I HN 0.247 nan 8.210 nan 0.000 0.409 676 A N 0.399 123.299 122.820 0.134 0.000 1.978 676 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 676 A C 2.301 179.960 177.584 0.125 0.000 1.170 676 A CA 1.797 53.910 52.037 0.126 0.000 0.636 676 A CB -0.541 18.515 19.000 0.095 0.000 0.810 676 A HN 0.265 nan 8.150 nan 0.000 0.448 677 R N -0.144 120.411 120.500 0.092 0.000 2.075 677 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 677 R C 2.148 178.468 176.300 0.034 0.000 1.126 677 R CA 1.905 58.039 56.100 0.057 0.000 0.963 677 R CB -0.260 30.063 30.300 0.038 0.000 0.858 677 R HN 0.602 nan 8.270 nan 0.000 0.435 678 K N -0.918 119.488 120.400 0.011 0.000 2.002 678 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 678 K C 2.061 178.567 176.600 -0.156 0.000 1.048 678 K CA 1.645 57.867 56.287 -0.108 0.000 0.930 678 K CB -0.265 32.105 32.500 -0.217 0.000 0.714 678 K HN 0.404 nan 8.250 nan 0.000 0.438 679 H N -0.896 118.181 119.070 0.012 0.000 2.428 679 H HA 0.022 4.578 4.556 -0.000 0.000 0.296 679 H C 1.089 176.425 175.328 0.014 0.000 1.062 679 H CA 1.293 57.348 56.048 0.012 0.000 1.350 679 H CB 0.286 30.056 29.762 0.012 0.000 1.403 679 H HN 0.506 nan 8.280 nan 0.000 0.533 680 G N 0.598 109.475 108.800 0.129 0.000 2.288 680 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.205 680 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.205 680 G C -0.094 174.854 174.900 0.079 0.000 1.071 680 G CA 0.128 45.276 45.100 0.080 0.000 0.788 680 G HN 0.689 nan 8.290 nan 0.000 0.491 681 A N -0.295 122.577 122.820 0.088 0.000 2.320 681 A HA 0.919 5.239 4.320 -0.000 0.000 0.334 681 A C 0.395 178.017 177.584 0.063 0.000 1.147 681 A CA 0.004 52.081 52.037 0.067 0.000 0.820 681 A CB 1.241 20.276 19.000 0.059 0.000 1.218 681 A HN 0.762 nan 8.150 nan 0.000 0.482 682 T N 1.770 116.357 114.554 0.056 0.000 2.728 682 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 682 T C -0.181 174.553 174.700 0.056 0.000 0.940 682 T CA -0.112 62.018 62.100 0.051 0.000 1.013 682 T CB 0.417 69.312 68.868 0.045 0.000 0.912 682 T HN 0.406 nan 8.240 nan 0.000 0.484 683 V N 5.110 125.054 119.914 0.050 0.000 2.406 683 V HA 0.449 4.569 4.120 -0.000 0.000 0.272 683 V C 0.281 176.344 176.094 -0.051 0.000 1.043 683 V CA -0.695 61.632 62.300 0.044 0.000 0.915 683 V CB 1.012 32.888 31.823 0.088 0.000 0.988 683 V HN 0.707 nan 8.190 nan 0.000 0.466 684 V N 6.044 125.884 119.914 -0.124 0.000 2.444 684 V HA 0.766 4.886 4.120 -0.000 0.000 0.294 684 V C -0.584 175.172 176.094 -0.564 0.000 1.022 684 V CA -0.299 61.870 62.300 -0.218 0.000 0.850 684 V CB 1.896 33.689 31.823 -0.049 0.000 0.992 684 V HN 0.534 nan 8.190 nan 0.000 0.426 685 V N 4.938 124.491 119.914 -0.601 0.000 2.581 685 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 685 V C -0.251 175.469 176.094 -0.625 0.000 1.041 685 V CA -0.416 61.388 62.300 -0.827 0.000 0.907 685 V CB 1.785 33.199 31.823 -0.680 0.000 0.994 685 V HN 1.000 nan 8.190 nan 0.000 0.442 686 D N 3.411 123.423 120.400 -0.646 0.000 2.441 686 D HA 0.087 4.727 4.640 -0.000 0.000 0.221 686 D C 0.314 176.408 176.300 -0.343 0.000 1.156 686 D CA -0.163 53.580 54.000 -0.429 0.000 0.896 686 D CB 0.407 41.021 40.800 -0.309 0.000 1.028 686 D HN 0.484 nan 8.370 nan 0.000 0.509 687 N N 2.371 120.812 118.700 -0.431 0.000 2.410 687 N HA 0.026 4.766 4.740 -0.000 0.000 0.231 687 N C 0.914 176.328 175.510 -0.160 0.000 1.172 687 N CA 0.021 52.876 53.050 -0.324 0.000 0.849 687 N CB 0.181 38.457 38.487 -0.351 0.000 1.116 687 N HN 0.265 nan 8.380 nan 0.000 0.485 688 T N -0.454 114.079 114.554 -0.035 0.000 2.674 688 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 688 T C 1.154 176.115 174.700 0.435 0.000 1.039 688 T CA 1.186 63.435 62.100 0.248 0.000 1.150 688 T CB -0.319 68.651 68.868 0.170 0.000 0.864 688 T HN 0.277 nan 8.240 nan 0.000 0.427 689 Y N 0.828 121.226 120.300 0.164 0.000 2.165 689 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 689 Y C 2.902 178.918 175.900 0.195 0.000 1.155 689 Y CA -0.249 57.998 58.100 0.247 0.000 1.164 689 Y CB -1.100 37.458 38.460 0.164 0.000 0.978 689 Y HN 0.297 nan 8.280 nan 0.000 0.513 690 C N -1.093 118.367 119.300 0.266 0.000 2.505 690 C HA 0.114 4.574 4.460 -0.000 0.000 0.279 690 C C 0.973 176.018 174.990 0.091 0.000 1.316 690 C CA 1.110 60.190 59.018 0.103 0.000 1.720 690 C CB -1.264 26.518 27.740 0.070 0.000 2.050 690 C HN 0.785 nan 8.230 nan 0.000 0.493 691 T N -2.333 112.357 114.554 0.227 0.000 0.541 691 T HA -0.123 4.227 4.350 -0.000 0.000 0.774 691 T C -2.126 172.719 174.700 0.241 0.000 0.992 691 T CA 0.060 62.314 62.100 0.256 0.000 4.077 691 T CB -1.569 67.391 68.868 0.154 0.000 2.303 691 T HN 0.170 nan 8.240 nan 0.000 0.398 692 P HA -0.025 nan 4.420 nan 0.000 0.236 692 P C 0.992 178.444 177.300 0.254 0.000 1.172 692 P CA 1.156 64.421 63.100 0.275 0.000 0.759 692 P CB -0.282 31.593 31.700 0.292 0.000 0.843 693 Y N 0.003 120.282 120.300 -0.035 0.000 2.503 693 Y HA 0.136 4.686 4.550 -0.000 0.000 0.278 693 Y C 1.657 177.363 175.900 -0.322 0.000 1.111 693 Y CA 0.677 58.489 58.100 -0.480 0.000 1.270 693 Y CB -0.159 37.966 38.460 -0.557 0.000 1.063 693 Y HN -0.256 nan 8.280 nan 0.000 0.548 694 L N 0.133 121.217 121.223 -0.232 0.000 2.609 694 L HA 0.318 4.658 4.340 -0.000 0.000 0.230 694 L C -0.218 176.552 176.870 -0.166 0.000 1.087 694 L CA 0.553 55.226 54.840 -0.278 0.000 0.874 694 L CB 0.049 42.010 42.059 -0.164 0.000 1.114 694 L HN 0.190 nan 8.230 nan 0.000 0.488 695 Q N -0.416 119.338 119.800 -0.077 0.000 2.438 695 Q HA 0.362 4.702 4.340 -0.000 0.000 0.272 695 Q C -1.051 174.956 176.000 0.011 0.000 0.994 695 Q CA -0.471 55.308 55.803 -0.040 0.000 0.887 695 Q CB 1.644 30.366 28.738 -0.026 0.000 1.432 695 Q HN -0.001 nan 8.270 nan 0.000 0.392 696 R N 3.992 124.496 120.500 0.007 0.000 2.564 696 R HA 0.271 4.611 4.340 -0.000 0.000 0.282 696 R C -1.996 174.309 176.300 0.008 0.000 1.573 696 R CA -1.661 54.457 56.100 0.031 0.000 1.588 696 R CB 0.917 31.242 30.300 0.042 0.000 1.154 696 R HN 0.407 nan 8.270 nan 0.000 0.606 697 P HA -0.253 nan 4.420 nan 0.000 0.218 697 P C 0.979 178.267 177.300 -0.020 0.000 1.152 697 P CA 1.075 64.155 63.100 -0.032 0.000 0.857 697 P CB 0.298 31.941 31.700 -0.094 0.000 0.787 698 L N -0.502 120.713 121.223 -0.013 0.000 2.079 698 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 698 L C 2.156 179.030 176.870 0.006 0.000 1.081 698 L CA 1.837 56.675 54.840 -0.004 0.000 0.752 698 L CB -1.343 40.720 42.059 0.006 0.000 0.896 698 L HN 0.049 nan 8.230 nan 0.000 0.433 699 E N -1.507 118.699 120.200 0.010 0.000 2.358 699 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 699 E C 1.624 178.229 176.600 0.009 0.000 1.010 699 E CA 0.156 56.563 56.400 0.011 0.000 0.856 699 E CB 0.086 29.793 29.700 0.012 0.000 0.795 699 E HN 0.196 nan 8.360 nan 0.000 0.504 700 L N -1.004 120.224 121.223 0.009 0.000 2.558 700 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 700 L C 1.514 178.397 176.870 0.022 0.000 1.128 700 L CA 1.269 56.117 54.840 0.013 0.000 0.868 700 L CB 0.246 42.315 42.059 0.017 0.000 1.006 700 L HN 0.253 nan 8.230 nan 0.000 0.454 701 G N -2.049 106.762 108.800 0.020 0.000 2.380 701 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.197 701 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.197 701 G C 0.664 175.579 174.900 0.025 0.000 1.001 701 G CA -0.067 45.048 45.100 0.025 0.000 0.668 701 G HN 0.560 nan 8.290 nan 0.000 0.483 702 A N 0.500 123.328 122.820 0.014 0.000 2.536 702 A HA 0.444 4.764 4.320 -0.000 0.000 0.234 702 A C 1.099 178.677 177.584 -0.010 0.000 1.076 702 A CA 1.329 53.360 52.037 -0.010 0.000 0.769 702 A CB 0.165 19.125 19.000 -0.066 0.000 1.020 702 A HN 0.274 nan 8.150 nan 0.000 0.508 703 D N -1.012 119.378 120.400 -0.016 0.000 2.379 703 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 703 D C -0.374 175.919 176.300 -0.012 0.000 1.006 703 D CA 0.713 54.711 54.000 -0.003 0.000 0.893 703 D CB 0.301 41.108 40.800 0.011 0.000 1.019 703 D HN 0.216 nan 8.370 nan 0.000 0.503 704 L N 0.571 121.771 121.223 -0.039 0.000 2.465 704 L HA 0.341 4.681 4.340 -0.000 0.000 0.257 704 L C -1.037 175.777 176.870 -0.095 0.000 0.988 704 L CA -1.321 53.496 54.840 -0.040 0.000 0.827 704 L CB 2.214 44.262 42.059 -0.018 0.000 1.397 704 L HN -0.227 nan 8.230 nan 0.000 0.410 705 V N 0.377 120.242 119.914 -0.081 0.000 2.638 705 V HA 0.907 5.027 4.120 -0.000 0.000 0.306 705 V C -0.518 175.504 176.094 -0.119 0.000 1.052 705 V CA -0.983 61.224 62.300 -0.154 0.000 0.885 705 V CB 1.604 33.349 31.823 -0.129 0.000 0.999 705 V HN 0.561 nan 8.190 nan 0.000 0.424 706 V N 1.163 120.961 119.914 -0.192 0.000 2.769 706 V HA 0.811 4.931 4.120 -0.000 0.000 0.312 706 V C -0.715 175.272 176.094 -0.179 0.000 1.058 706 V CA -0.417 61.830 62.300 -0.088 0.000 0.952 706 V CB 1.566 33.380 31.823 -0.016 0.000 1.019 706 V HN 1.050 nan 8.190 nan 0.000 0.445 707 H N 0.994 120.063 119.070 -0.002 0.000 2.851 707 H HA 0.646 5.202 4.556 -0.000 0.000 0.372 707 H C -0.569 174.759 175.328 -0.001 0.000 1.158 707 H CA -0.219 55.832 56.048 0.005 0.000 1.159 707 H CB 2.102 31.877 29.762 0.022 0.000 1.757 707 H HN 0.892 nan 8.280 nan 0.000 0.546 708 S N 2.278 118.069 115.700 0.151 0.000 2.567 708 S HA 0.370 4.840 4.470 -0.000 0.000 0.262 708 S C 0.968 175.615 174.600 0.078 0.000 1.237 708 S CA -0.195 58.037 58.200 0.053 0.000 1.093 708 S CB -0.110 63.063 63.200 -0.044 0.000 1.095 708 S HN 0.769 nan 8.310 nan 0.000 0.489 709 A N 4.037 126.896 122.820 0.065 0.000 2.216 709 A HA 0.139 4.459 4.320 -0.000 0.000 0.214 709 A C 1.362 178.961 177.584 0.026 0.000 1.160 709 A CA 0.663 52.721 52.037 0.035 0.000 0.725 709 A CB -0.772 18.234 19.000 0.011 0.000 0.784 709 A HN 0.684 nan 8.150 nan 0.000 0.472 713 L N 0.738 122.054 121.223 0.155 0.000 1.990 713 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 713 L C 2.565 179.478 176.870 0.073 0.000 1.072 713 L CA 2.652 57.534 54.840 0.070 0.000 0.755 713 L CB -1.193 40.860 42.059 -0.009 0.000 0.889 713 L HN 0.389 nan 8.230 nan 0.000 0.432 714 S N -0.962 114.779 115.700 0.068 0.000 2.387 714 S HA -0.035 4.435 4.470 -0.000 0.000 0.226 714 S C 1.908 176.616 174.600 0.180 0.000 1.026 714 S CA 1.384 59.642 58.200 0.097 0.000 0.972 714 S CB -0.420 62.820 63.200 0.067 0.000 0.814 714 S HN 0.659 nan 8.310 nan 0.000 0.477 715 G N 0.313 109.163 108.800 0.084 0.000 2.284 715 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 715 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 715 G C 0.527 175.269 174.900 -0.262 0.000 0.980 715 G CA 1.232 46.310 45.100 -0.036 0.000 0.631 715 G HN 0.736 nan 8.290 nan 0.000 0.548 716 H N -0.451 118.632 119.070 0.021 0.000 2.784 716 H HA 0.457 5.013 4.556 -0.000 0.000 0.273 716 H C 1.849 177.178 175.328 0.002 0.000 1.112 716 H CA 0.409 56.464 56.048 0.011 0.000 1.162 716 H CB 0.465 30.229 29.762 0.002 0.000 1.586 716 H HN 1.087 nan 8.280 nan 0.000 0.548 717 G N 2.027 110.869 108.800 0.070 0.000 2.341 717 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.292 717 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.292 717 G C 0.365 175.297 174.900 0.052 0.000 1.021 717 G CA 1.036 46.160 45.100 0.039 0.000 0.905 717 G HN 0.643 nan 8.290 nan 0.000 0.508 718 D N -1.301 119.139 120.400 0.067 0.000 2.441 718 D HA 0.270 4.910 4.640 -0.000 0.000 0.210 718 D C 1.072 177.407 176.300 0.058 0.000 1.102 718 D CA 0.588 54.623 54.000 0.059 0.000 0.840 718 D CB 0.066 40.901 40.800 0.059 0.000 0.990 718 D HN 0.925 nan 8.370 nan 0.000 0.505 719 I N -3.294 117.307 120.570 0.052 0.000 2.934 719 I HA 0.710 4.880 4.170 -0.000 0.000 0.306 719 I C -1.127 175.014 176.117 0.039 0.000 1.110 719 I CA -0.814 60.516 61.300 0.050 0.000 1.019 719 I CB 2.747 40.772 38.000 0.041 0.000 1.227 719 I HN -0.347 nan 8.210 nan 0.000 0.434 720 T N 3.186 117.763 114.554 0.040 0.000 2.792 720 T HA 0.874 5.224 4.350 -0.000 0.000 0.280 720 T C -0.521 174.198 174.700 0.032 0.000 0.990 720 T CA -0.432 61.689 62.100 0.034 0.000 0.960 720 T CB 1.347 70.238 68.868 0.038 0.000 0.939 720 T HN 1.003 nan 8.240 nan 0.000 0.439 721 A N 2.188 125.024 122.820 0.027 0.000 2.601 721 A HA 0.950 5.270 4.320 -0.000 0.000 0.291 721 A C -0.515 177.086 177.584 0.029 0.000 1.075 721 A CA -0.685 51.368 52.037 0.025 0.000 0.671 721 A CB 1.444 20.455 19.000 0.019 0.000 1.277 721 A HN 1.058 nan 8.150 nan 0.000 0.417 722 G N -0.354 108.465 108.800 0.032 0.000 2.658 722 G HA2 0.702 4.662 3.960 -0.000 0.000 0.292 722 G HA3 0.702 4.662 3.960 -0.000 0.000 0.292 722 G C -1.347 173.585 174.900 0.054 0.000 1.320 722 G CA -0.567 44.561 45.100 0.047 0.000 0.933 722 G HN 0.698 nan 8.290 nan 0.000 0.476 723 I N 0.194 120.816 120.570 0.087 0.000 2.692 723 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 723 I C -0.980 175.204 176.117 0.111 0.000 1.200 723 I CA -0.765 60.589 61.300 0.089 0.000 1.036 723 I CB 1.915 39.962 38.000 0.078 0.000 1.258 723 I HN 0.203 nan 8.210 nan 0.000 0.421 724 V N 5.983 125.944 119.914 0.079 0.000 2.531 724 V HA 0.569 4.689 4.120 -0.000 0.000 0.301 724 V C -0.321 175.810 176.094 0.061 0.000 1.034 724 V CA -0.643 61.697 62.300 0.066 0.000 0.865 724 V CB 2.583 34.436 31.823 0.050 0.000 0.995 724 V HN 0.461 nan 8.190 nan 0.000 0.424 725 V N 3.811 123.761 119.914 0.061 0.000 2.656 725 V HA 1.030 5.150 4.120 -0.000 0.000 0.307 725 V C 0.487 176.598 176.094 0.028 0.000 1.051 725 V CA 0.407 62.736 62.300 0.049 0.000 0.893 725 V CB 1.485 33.349 31.823 0.069 0.000 0.999 725 V HN 1.098 nan 8.190 nan 0.000 0.426 726 G N 2.408 111.222 108.800 0.024 0.000 2.529 726 G HA2 0.472 4.431 3.960 -0.000 0.000 0.238 726 G HA3 0.472 4.431 3.960 -0.000 0.000 0.238 726 G C -0.473 174.438 174.900 0.019 0.000 1.207 726 G CA 0.222 45.332 45.100 0.017 0.000 0.928 726 G HN 0.958 nan 8.290 nan 0.000 0.495 727 S N -0.523 115.188 115.700 0.019 0.000 2.603 727 S HA 0.285 4.755 4.470 -0.000 0.000 0.268 727 S C 1.323 175.936 174.600 0.022 0.000 1.317 727 S CA 0.774 58.985 58.200 0.020 0.000 1.012 727 S CB 1.702 64.913 63.200 0.020 0.000 0.926 727 S HN 0.732 nan 8.310 nan 0.000 0.539 728 Q N 2.459 122.272 119.800 0.021 0.000 2.135 728 Q HA -0.028 4.312 4.340 -0.000 0.000 0.204 728 Q C 2.129 178.143 176.000 0.023 0.000 0.981 728 Q CA 2.376 58.191 55.803 0.021 0.000 0.856 728 Q CB -0.934 27.816 28.738 0.019 0.000 0.902 728 Q HN 0.937 nan 8.270 nan 0.000 0.425 729 A N -0.417 122.416 122.820 0.023 0.000 1.873 729 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 729 A C 1.874 179.475 177.584 0.028 0.000 1.186 729 A CA 1.203 53.255 52.037 0.024 0.000 0.616 729 A CB -0.629 18.384 19.000 0.023 0.000 0.823 729 A HN 0.410 nan 8.150 nan 0.000 0.442 730 L N -0.146 121.094 121.223 0.029 0.000 2.017 730 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 730 L C 2.612 179.504 176.870 0.036 0.000 1.073 730 L CA 1.593 56.452 54.840 0.033 0.000 0.745 730 L CB -0.920 41.157 42.059 0.030 0.000 0.894 730 L HN 0.220 nan 8.230 nan 0.000 0.432 731 V N -0.534 119.399 119.914 0.033 0.000 2.515 731 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 731 V C 2.165 178.281 176.094 0.036 0.000 1.058 731 V CA 1.449 63.770 62.300 0.034 0.000 1.064 731 V CB -0.589 31.252 31.823 0.030 0.000 0.675 731 V HN 0.360 nan 8.190 nan 0.000 0.461 732 D N 0.065 120.484 120.400 0.033 0.000 2.097 732 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 732 D C 2.425 178.750 176.300 0.041 0.000 0.989 732 D CA 1.189 55.209 54.000 0.034 0.000 0.827 732 D CB -0.228 40.591 40.800 0.030 0.000 0.966 732 D HN 0.297 nan 8.370 nan 0.000 0.456 733 R N 0.002 120.527 120.500 0.041 0.000 2.081 733 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 733 R C 2.444 178.775 176.300 0.053 0.000 1.131 733 R CA 0.726 56.853 56.100 0.045 0.000 0.960 733 R CB -0.206 30.120 30.300 0.044 0.000 0.856 733 R HN 0.236 nan 8.270 nan 0.000 0.436 734 I N 0.039 120.641 120.570 0.054 0.000 2.394 734 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 734 I C 2.696 178.849 176.117 0.060 0.000 1.136 734 I CA 0.966 62.304 61.300 0.063 0.000 1.425 734 I CB -0.248 37.788 38.000 0.061 0.000 1.079 734 I HN 0.201 nan 8.210 nan 0.000 0.425 735 R N 1.070 121.602 120.500 0.052 0.000 2.057 735 R HA -0.135 4.205 4.340 -0.000 0.000 0.229 735 R C 2.100 178.434 176.300 0.058 0.000 1.136 735 R CA 1.310 57.441 56.100 0.051 0.000 0.952 735 R CB -0.155 30.171 30.300 0.043 0.000 0.848 735 R HN 0.161 nan 8.270 nan 0.000 0.430 736 L N 1.096 122.354 121.223 0.058 0.000 2.551 736 L HA -0.031 4.309 4.340 -0.000 0.000 0.228 736 L C 1.337 178.239 176.870 0.054 0.000 1.153 736 L CA 1.454 56.333 54.840 0.064 0.000 0.851 736 L CB -0.222 41.875 42.059 0.063 0.000 0.959 736 L HN 0.360 nan 8.230 nan 0.000 0.451 737 Q N -3.016 116.815 119.800 0.051 0.000 2.534 737 Q HA 0.217 4.557 4.340 -0.000 0.000 0.207 737 Q C 2.004 178.029 176.000 0.041 0.000 0.735 737 Q CA 0.518 56.346 55.803 0.040 0.000 0.904 737 Q CB -0.604 28.160 28.738 0.043 0.000 1.294 737 Q HN 0.216 nan 8.270 nan 0.000 0.553 738 G N 1.930 110.771 108.800 0.068 0.000 2.480 738 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 738 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 738 G C 1.389 176.328 174.900 0.066 0.000 1.200 738 G CA 1.240 46.395 45.100 0.092 0.000 0.782 738 G HN 0.146 nan 8.290 nan 0.000 0.554 739 L N 0.557 121.816 121.223 0.061 0.000 2.007 739 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 739 L C 2.656 179.556 176.870 0.050 0.000 1.073 739 L CA 2.578 57.450 54.840 0.054 0.000 0.744 739 L CB -0.791 41.300 42.059 0.054 0.000 0.898 739 L HN 0.227 nan 8.230 nan 0.000 0.435 740 K N -0.857 119.578 120.400 0.058 0.000 2.034 740 K HA -0.219 4.101 4.320 -0.000 0.000 0.214 740 K C 1.448 178.075 176.600 0.044 0.000 1.051 740 K CA 2.300 58.629 56.287 0.069 0.000 0.931 740 K CB -0.121 32.426 32.500 0.080 0.000 0.715 740 K HN 0.528 nan 8.250 nan 0.000 0.446 741 D N -0.952 119.455 120.400 0.013 0.000 2.615 741 D HA 0.026 4.666 4.640 -0.000 0.000 0.259 741 D C 1.763 178.020 176.300 -0.071 0.000 0.999 741 D CA 0.777 54.764 54.000 -0.022 0.000 0.938 741 D CB 0.058 40.840 40.800 -0.031 0.000 1.121 741 D HN 0.228 nan 8.370 nan 0.000 0.487 742 M N -0.023 119.516 119.600 -0.101 0.000 2.556 742 M HA 0.080 4.560 4.480 -0.000 0.000 0.245 742 M C 1.160 177.343 176.300 -0.196 0.000 1.128 742 M CA 0.827 55.992 55.300 -0.226 0.000 1.069 742 M CB 0.650 33.044 32.600 -0.342 0.000 1.469 742 M HN -0.129 nan 8.290 nan 0.000 0.494 743 T N -1.562 112.955 114.554 -0.062 0.000 3.340 743 T HA 0.213 4.563 4.350 -0.000 0.000 0.272 743 T C 1.178 175.885 174.700 0.013 0.000 0.965 743 T CA 0.620 62.717 62.100 -0.006 0.000 1.040 743 T CB 0.510 69.410 68.868 0.053 0.000 1.183 743 T HN 0.404 nan 8.240 nan 0.000 0.478 744 G N 2.157 110.972 108.800 0.025 0.000 2.203 744 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.263 744 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.263 744 G C 0.399 175.324 174.900 0.041 0.000 1.012 744 G CA 0.317 45.442 45.100 0.042 0.000 0.749 744 G HN 0.951 nan 8.290 nan 0.000 0.512 745 A N 0.209 123.052 122.820 0.038 0.000 3.051 745 A HA 0.581 4.901 4.320 -0.000 0.000 0.257 745 A C 0.952 178.555 177.584 0.032 0.000 1.785 745 A CA 0.278 52.336 52.037 0.034 0.000 1.420 745 A CB -0.113 18.907 19.000 0.032 0.000 1.063 745 A HN 1.071 nan 8.150 nan 0.000 0.630 746 V N 1.530 121.462 119.914 0.030 0.000 2.572 746 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 746 V C 0.415 176.519 176.094 0.016 0.000 1.039 746 V CA -0.332 61.981 62.300 0.021 0.000 1.055 746 V CB 0.788 32.619 31.823 0.013 0.000 0.969 746 V HN 0.650 nan 8.190 nan 0.000 0.482 747 L N 4.951 126.181 121.223 0.013 0.000 2.326 747 L HA 0.471 4.811 4.340 -0.000 0.000 0.278 747 L C 0.618 177.495 176.870 0.012 0.000 1.092 747 L CA 0.535 55.384 54.840 0.015 0.000 0.810 747 L CB 1.624 43.691 42.059 0.013 0.000 1.153 747 L HN 0.808 nan 8.230 nan 0.000 0.439 748 S N 5.793 121.508 115.700 0.025 0.000 2.499 748 S HA 0.373 4.843 4.470 -0.000 0.000 0.275 748 S C -1.658 172.969 174.600 0.045 0.000 1.257 748 S CA -0.909 57.311 58.200 0.034 0.000 1.050 748 S CB 0.870 64.100 63.200 0.050 0.000 0.937 748 S HN 0.660 nan 8.310 nan 0.000 0.490 749 P HA -0.242 nan 4.420 nan 0.000 0.218 749 P C 1.365 178.682 177.300 0.028 0.000 1.152 749 P CA 1.488 64.605 63.100 0.028 0.000 0.857 749 P CB -0.187 31.537 31.700 0.041 0.000 0.787 750 H N -0.165 118.887 119.070 -0.030 0.000 2.353 750 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 750 H C 1.177 176.485 175.328 -0.033 0.000 1.090 750 H CA 1.983 58.010 56.048 -0.035 0.000 1.327 750 H CB -0.410 29.331 29.762 -0.034 0.000 1.383 750 H HN 0.031 nan 8.280 nan 0.000 0.508 751 D N 0.497 120.919 120.400 0.036 0.000 2.123 751 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 751 D C 2.355 178.608 176.300 -0.078 0.000 0.976 751 D CA 1.368 55.354 54.000 -0.024 0.000 0.831 751 D CB -0.445 40.407 40.800 0.087 0.000 0.974 751 D HN 0.479 nan 8.370 nan 0.000 0.469 752 A N 0.721 123.512 122.820 -0.048 0.000 1.978 752 A HA -0.076 4.244 4.320 -0.000 0.000 0.220 752 A C 2.214 179.743 177.584 -0.091 0.000 1.170 752 A CA 2.068 54.073 52.037 -0.054 0.000 0.636 752 A CB -0.648 18.331 19.000 -0.036 0.000 0.810 752 A HN 0.238 nan 8.150 nan 0.000 0.448 753 A N -0.783 121.960 122.820 -0.128 0.000 1.970 753 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 753 A C 2.111 179.588 177.584 -0.180 0.000 1.170 753 A CA 1.086 53.030 52.037 -0.155 0.000 0.645 753 A CB -0.403 18.498 19.000 -0.165 0.000 0.816 753 A HN 0.453 nan 8.150 nan 0.000 0.447 754 L N -0.679 120.409 121.223 -0.225 0.000 2.093 754 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 754 L C 2.536 179.334 176.870 -0.121 0.000 1.085 754 L CA 0.859 55.575 54.840 -0.206 0.000 0.755 754 L CB -0.239 41.677 42.059 -0.239 0.000 0.904 754 L HN 0.454 nan 8.230 nan 0.000 0.435 755 L N -0.665 120.504 121.223 -0.091 0.000 2.046 755 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 755 L C 2.544 179.380 176.870 -0.057 0.000 1.077 755 L CA 1.503 56.314 54.840 -0.050 0.000 0.747 755 L CB -0.083 41.951 42.059 -0.041 0.000 0.896 755 L HN 0.338 nan 8.230 nan 0.000 0.432 756 M N -1.208 118.342 119.600 -0.082 0.000 2.374 756 M HA -0.216 4.264 4.480 -0.000 0.000 0.264 756 M C 2.235 178.479 176.300 -0.092 0.000 1.067 756 M CA 1.227 56.474 55.300 -0.089 0.000 1.103 756 M CB -0.278 32.255 32.600 -0.112 0.000 1.402 756 M HN 0.225 nan 8.290 nan 0.000 0.444 757 R N 0.092 120.531 120.500 -0.101 0.000 2.093 757 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 757 R C 2.143 178.400 176.300 -0.071 0.000 1.101 757 R CA 1.335 57.371 56.100 -0.107 0.000 0.979 757 R CB -0.234 29.980 30.300 -0.144 0.000 0.877 757 R HN 0.386 nan 8.270 nan 0.000 0.441 758 G N 1.244 110.025 108.800 -0.032 0.000 2.404 758 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 758 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 758 G C 1.457 176.396 174.900 0.064 0.000 1.174 758 G CA 0.629 45.778 45.100 0.082 0.000 0.780 758 G HN 0.236 nan 8.290 nan 0.000 0.537 759 I N 0.482 121.060 120.570 0.013 0.000 2.315 759 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 759 I C 2.554 178.662 176.117 -0.015 0.000 1.125 759 I CA 1.102 62.400 61.300 -0.003 0.000 1.392 759 I CB -0.131 37.845 38.000 -0.041 0.000 1.065 759 I HN 0.107 nan 8.210 nan 0.000 0.424 760 K N 0.241 120.623 120.400 -0.030 0.000 2.519 760 K HA -0.109 4.211 4.320 -0.000 0.000 0.196 760 K C 1.163 177.753 176.600 -0.017 0.000 1.041 760 K CA 1.552 57.814 56.287 -0.042 0.000 0.954 760 K CB -0.102 32.360 32.500 -0.064 0.000 0.774 760 K HN 0.506 nan 8.250 nan 0.000 0.480 761 T N -2.880 111.677 114.554 0.006 0.000 3.275 761 T HA 0.112 4.462 4.350 -0.000 0.000 0.298 761 T C 1.080 175.763 174.700 -0.028 0.000 0.988 761 T CA -0.498 61.603 62.100 0.002 0.000 0.936 761 T CB 0.100 68.990 68.868 0.038 0.000 1.159 761 T HN -0.055 nan 8.240 nan 0.000 0.519 762 L N 3.918 125.125 121.223 -0.026 0.000 1.951 762 L HA -0.199 4.141 4.340 -0.000 0.000 0.222 762 L C 2.227 178.905 176.870 -0.320 0.000 1.078 762 L CA 2.903 57.698 54.840 -0.075 0.000 0.778 762 L CB -1.115 40.964 42.059 0.032 0.000 0.893 762 L HN 0.640 nan 8.230 nan 0.000 0.436 763 N N -1.018 117.362 118.700 -0.535 0.000 2.061 763 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 763 N C 1.911 177.168 175.510 -0.422 0.000 1.030 763 N CA 2.087 54.496 53.050 -1.068 0.000 0.856 763 N CB -0.840 37.246 38.487 -0.667 0.000 1.023 763 N HN 0.480 nan 8.380 nan 0.000 0.424 764 L N -0.036 121.071 121.223 -0.192 0.000 2.012 764 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 764 L C 2.936 179.754 176.870 -0.087 0.000 1.073 764 L CA 1.392 56.177 54.840 -0.091 0.000 0.748 764 L CB -0.479 41.549 42.059 -0.052 0.000 0.891 764 L HN 0.275 nan 8.230 nan 0.000 0.431 765 R N -0.757 119.692 120.500 -0.086 0.000 2.075 765 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 765 R C 2.281 178.587 176.300 0.010 0.000 1.126 765 R CA 1.146 57.204 56.100 -0.069 0.000 0.963 765 R CB -0.219 30.082 30.300 0.002 0.000 0.858 765 R HN 0.268 nan 8.270 nan 0.000 0.435 766 M N 0.770 120.383 119.600 0.021 0.000 2.229 766 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 766 M C 1.176 177.548 176.300 0.121 0.000 1.063 766 M CA 1.461 56.814 55.300 0.088 0.000 1.114 766 M CB -0.731 31.918 32.600 0.082 0.000 1.387 766 M HN -0.004 nan 8.290 nan 0.000 0.420 767 D N -0.263 120.189 120.400 0.087 0.000 2.144 767 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 767 D C 2.146 178.463 176.300 0.029 0.000 0.978 767 D CA 0.998 55.047 54.000 0.081 0.000 0.833 767 D CB -0.230 40.608 40.800 0.063 0.000 0.961 767 D HN 0.124 nan 8.370 nan 0.000 0.470 768 R N 0.165 120.644 120.500 -0.036 0.000 2.115 768 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 768 R C 1.979 178.234 176.300 -0.074 0.000 1.100 768 R CA 1.242 57.289 56.100 -0.087 0.000 0.980 768 R CB -0.635 29.561 30.300 -0.173 0.000 0.875 768 R HN 0.307 nan 8.270 nan 0.000 0.445 769 H N -0.919 118.152 119.070 0.002 0.000 2.321 769 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 769 H C 2.052 177.400 175.328 0.034 0.000 1.087 769 H CA 1.916 57.976 56.048 0.021 0.000 1.319 769 H CB -0.434 29.339 29.762 0.019 0.000 1.379 769 H HN 0.233 nan 8.280 nan 0.000 0.501 770 C N 0.595 119.995 119.300 0.166 0.000 2.440 770 C HA 0.012 4.472 4.460 -0.000 0.000 0.278 770 C C 3.091 178.153 174.990 0.120 0.000 1.295 770 C CA 0.676 59.784 59.018 0.149 0.000 1.738 770 C CB -0.996 26.805 27.740 0.102 0.000 1.987 770 C HN 0.609 nan 8.230 nan 0.000 0.492 771 A N 1.255 124.118 122.820 0.071 0.000 1.898 771 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 771 A C 1.893 179.494 177.584 0.027 0.000 1.181 771 A CA 1.858 53.922 52.037 0.045 0.000 0.620 771 A CB -0.554 18.458 19.000 0.020 0.000 0.819 771 A HN 0.588 nan 8.150 nan 0.000 0.442 772 N N 0.357 119.067 118.700 0.016 0.000 2.142 772 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 772 N C 1.851 177.351 175.510 -0.017 0.000 1.023 772 N CA 1.551 54.601 53.050 -0.001 0.000 0.852 772 N CB -0.509 37.976 38.487 -0.003 0.000 0.998 772 N HN 0.431 nan 8.380 nan 0.000 0.424 773 A N 0.899 123.704 122.820 -0.025 0.000 1.877 773 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 773 A C 2.107 179.445 177.584 -0.411 0.000 1.186 773 A CA 1.146 53.062 52.037 -0.203 0.000 0.620 773 A CB -0.520 18.367 19.000 -0.187 0.000 0.822 773 A HN 0.198 nan 8.150 nan 0.000 0.443 774 Q N -0.250 119.446 119.800 -0.173 0.000 2.045 774 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 774 Q C 2.336 178.317 176.000 -0.033 0.000 0.991 774 Q CA 1.995 57.794 55.803 -0.006 0.000 0.851 774 Q CB -0.678 28.159 28.738 0.164 0.000 0.911 774 Q HN 0.486 nan 8.270 nan 0.000 0.418 775 V N 1.273 121.179 119.914 -0.013 0.000 2.392 775 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 775 V C 2.421 178.522 176.094 0.011 0.000 1.059 775 V CA 1.368 63.672 62.300 0.007 0.000 1.051 775 V CB -0.548 31.273 31.823 -0.003 0.000 0.658 775 V HN 0.309 nan 8.190 nan 0.000 0.455 776 L N -0.445 120.757 121.223 -0.034 0.000 2.072 776 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 776 L C 2.658 179.527 176.870 -0.002 0.000 1.079 776 L CA 1.392 56.235 54.840 0.004 0.000 0.752 776 L CB -0.546 41.510 42.059 -0.006 0.000 0.906 776 L HN 0.378 nan 8.230 nan 0.000 0.436 777 A N -0.277 122.463 122.820 -0.134 0.000 1.877 777 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 777 A C 2.021 179.607 177.584 0.004 0.000 1.186 777 A CA 1.836 53.809 52.037 -0.106 0.000 0.620 777 A CB -0.502 18.385 19.000 -0.189 0.000 0.822 777 A HN 0.364 nan 8.150 nan 0.000 0.443 778 E N -0.923 119.303 120.200 0.042 0.000 2.049 778 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 778 E C 1.655 178.289 176.600 0.057 0.000 1.007 778 E CA 1.782 58.219 56.400 0.062 0.000 0.809 778 E CB -0.420 29.326 29.700 0.077 0.000 0.749 778 E HN 0.653 nan 8.360 nan 0.000 0.450 779 F N 0.463 120.377 119.950 -0.061 0.000 2.051 779 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 779 F C 1.894 177.630 175.800 -0.106 0.000 1.122 779 F CA 1.427 59.384 58.000 -0.071 0.000 1.201 779 F CB -0.267 38.692 39.000 -0.069 0.000 0.978 779 F HN -0.014 nan 8.300 nan 0.000 0.472 780 L N 0.265 121.376 121.223 -0.187 0.000 2.043 780 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 780 L C 2.842 179.509 176.870 -0.337 0.000 1.075 780 L CA 1.216 55.820 54.840 -0.394 0.000 0.752 780 L CB -1.282 40.534 42.059 -0.405 0.000 0.891 780 L HN 0.369 nan 8.230 nan 0.000 0.432 781 A N 0.764 123.467 122.820 -0.195 0.000 1.859 781 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 781 A C 2.163 179.650 177.584 -0.161 0.000 1.198 781 A CA 1.882 53.842 52.037 -0.129 0.000 0.629 781 A CB -0.616 18.351 19.000 -0.054 0.000 0.830 781 A HN 0.455 nan 8.150 nan 0.000 0.446 782 R N -0.207 120.179 120.500 -0.190 0.000 2.369 782 R HA 0.029 4.369 4.340 -0.000 0.000 0.200 782 R C -0.343 175.814 176.300 -0.238 0.000 1.046 782 R CA 0.209 56.202 56.100 -0.179 0.000 1.057 782 R CB -0.166 30.047 30.300 -0.145 0.000 0.888 782 R HN 0.443 nan 8.270 nan 0.000 0.474 783 Q N 1.355 120.965 119.800 -0.317 0.000 2.267 783 Q HA 0.121 4.461 4.340 -0.000 0.000 0.255 783 Q C -1.553 174.345 176.000 -0.171 0.000 0.923 783 Q CA -2.561 53.057 55.803 -0.309 0.000 0.925 783 Q CB 1.114 29.596 28.738 -0.428 0.000 1.195 783 Q HN -0.017 nan 8.270 nan 0.000 0.417 784 P HA -0.130 nan 4.420 nan 0.000 0.223 784 P C 0.380 177.648 177.300 -0.053 0.000 1.151 784 P CA 1.058 64.115 63.100 -0.071 0.000 0.787 784 P CB 0.640 32.308 31.700 -0.053 0.000 0.788 785 Q N -0.410 119.355 119.800 -0.058 0.000 2.311 785 Q HA 0.036 4.376 4.340 -0.000 0.000 0.203 785 Q C 0.629 176.618 176.000 -0.018 0.000 0.954 785 Q CA 0.510 56.297 55.803 -0.027 0.000 0.885 785 Q CB -0.351 28.381 28.738 -0.009 0.000 0.963 785 Q HN 0.121 nan 8.270 nan 0.000 0.471 786 V N 1.530 121.417 119.914 -0.044 0.000 2.432 786 V HA 0.059 4.179 4.120 -0.000 0.000 0.271 786 V C 0.933 177.023 176.094 -0.007 0.000 1.046 786 V CA -0.132 62.168 62.300 0.000 0.000 0.945 786 V CB 1.326 33.112 31.823 -0.062 0.000 0.992 786 V HN 0.171 nan 8.190 nan 0.000 0.471 787 E N 4.907 125.117 120.200 0.016 0.000 2.075 787 E HA 0.180 4.530 4.350 -0.000 0.000 0.190 787 E C 0.177 176.769 176.600 -0.012 0.000 0.969 787 E CA 0.786 57.185 56.400 -0.002 0.000 0.815 787 E CB 0.287 29.989 29.700 0.003 0.000 0.776 787 E HN 0.665 nan 8.360 nan 0.000 0.457 788 L N 0.361 121.579 121.223 -0.009 0.000 2.371 788 L HA 0.545 4.885 4.340 -0.000 0.000 0.262 788 L C -1.347 175.459 176.870 -0.107 0.000 1.006 788 L CA -1.163 53.625 54.840 -0.085 0.000 0.818 788 L CB 2.355 44.357 42.059 -0.095 0.000 1.354 788 L HN 0.087 nan 8.230 nan 0.000 0.415 789 I N 0.319 120.752 120.570 -0.228 0.000 2.548 789 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 789 I C -1.385 174.647 176.117 -0.141 0.000 1.103 789 I CA 0.026 61.270 61.300 -0.093 0.000 1.049 789 I CB 1.551 39.563 38.000 0.021 0.000 1.232 789 I HN 0.524 nan 8.210 nan 0.000 0.429 790 H N 7.348 126.612 119.070 0.324 0.000 2.683 790 H HA 0.430 4.986 4.556 -0.000 0.000 0.270 790 H C -1.648 173.942 175.328 0.438 0.000 1.201 790 H CA -0.392 55.914 56.048 0.429 0.000 1.277 790 H CB 0.567 30.558 29.762 0.381 0.000 1.400 790 H HN 0.454 nan 8.280 nan 0.000 0.504 791 Y N 3.759 124.220 120.300 0.268 0.000 2.322 791 Y HA 0.287 4.837 4.550 -0.000 0.000 0.324 791 Y C -2.430 173.228 175.900 -0.403 0.000 1.027 791 Y CA -3.351 54.741 58.100 -0.014 0.000 1.179 791 Y CB 1.940 40.429 38.460 0.048 0.000 1.136 791 Y HN 0.320 nan 8.280 nan 0.000 0.449 792 P HA -0.064 nan 4.420 nan 0.000 0.227 792 P C 1.162 177.963 177.300 -0.832 0.000 1.145 792 P CA 1.782 63.884 63.100 -1.663 0.000 0.769 792 P CB 0.257 31.260 31.700 -1.161 0.000 0.769 793 G N -1.777 106.436 108.800 -0.979 0.000 2.880 793 G HA2 0.075 4.035 3.960 -0.000 0.000 0.209 793 G HA3 0.075 4.035 3.960 -0.000 0.000 0.209 793 G C 0.218 175.196 174.900 0.131 0.000 1.157 793 G CA 0.054 44.971 45.100 -0.304 0.000 0.779 793 G HN 0.125 nan 8.290 nan 0.000 0.539 794 L N 0.790 122.104 121.223 0.152 0.000 2.350 794 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 794 L C 1.530 178.459 176.870 0.098 0.000 1.099 794 L CA -0.566 54.380 54.840 0.177 0.000 0.808 794 L CB 1.463 43.645 42.059 0.204 0.000 1.149 794 L HN 0.047 nan 8.230 nan 0.000 0.442 795 A N 1.741 124.461 122.820 -0.167 0.000 2.172 795 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 795 A C 1.915 179.312 177.584 -0.312 0.000 1.154 795 A CA 1.421 53.079 52.037 -0.633 0.000 0.701 795 A CB -0.494 18.214 19.000 -0.486 0.000 0.789 795 A HN 0.815 nan 8.150 nan 0.000 0.465 796 S N -1.632 114.033 115.700 -0.059 0.000 2.558 796 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 796 S C 0.366 175.029 174.600 0.105 0.000 0.975 796 S CA -0.490 57.716 58.200 0.009 0.000 0.912 796 S CB -0.569 62.645 63.200 0.023 0.000 0.776 796 S HN 0.292 nan 8.310 nan 0.000 0.526 797 F N 4.527 124.509 119.950 0.053 0.000 2.546 797 F HA 0.258 4.785 4.527 -0.000 0.000 0.388 797 F C -1.417 174.455 175.800 0.120 0.000 1.051 797 F CA -2.182 55.890 58.000 0.120 0.000 1.130 797 F CB 0.282 39.389 39.000 0.178 0.000 1.044 797 F HN 0.043 nan 8.300 nan 0.000 0.553 798 P HA -0.288 nan 4.420 nan 0.000 0.221 798 P C 0.186 177.396 177.300 -0.150 0.000 1.160 798 P CA 2.111 65.064 63.100 -0.244 0.000 0.933 798 P CB 0.043 31.558 31.700 -0.308 0.000 0.793 799 Q N -2.768 116.876 119.800 -0.261 0.000 2.375 799 Q HA 0.064 4.404 4.340 -0.000 0.000 0.316 799 Q C 0.982 177.134 176.000 0.254 0.000 0.927 799 Q CA -0.413 55.390 55.803 -0.000 0.000 1.029 799 Q CB -0.384 28.323 28.738 -0.052 0.000 1.202 799 Q HN 0.253 nan 8.270 nan 0.000 0.431 800 Y N 1.068 121.489 120.300 0.201 0.000 2.014 800 Y HA -0.376 4.174 4.550 -0.000 0.000 0.272 800 Y C 2.156 178.116 175.900 0.099 0.000 1.164 800 Y CA 2.551 60.777 58.100 0.211 0.000 1.114 800 Y CB -0.317 38.225 38.460 0.137 0.000 0.961 800 Y HN 0.165 nan 8.280 nan 0.000 0.489 801 T N 1.929 116.583 114.554 0.166 0.000 2.635 801 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 801 T C 2.061 176.737 174.700 -0.040 0.000 1.040 801 T CA 1.714 63.831 62.100 0.028 0.000 1.156 801 T CB -0.839 68.081 68.868 0.087 0.000 0.863 801 T HN 0.403 nan 8.240 nan 0.000 0.430 802 L N 0.646 121.866 121.223 -0.005 0.000 2.012 802 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 802 L C 2.890 179.731 176.870 -0.049 0.000 1.073 802 L CA 1.955 56.780 54.840 -0.025 0.000 0.748 802 L CB -0.918 41.127 42.059 -0.022 0.000 0.891 802 L HN 0.331 nan 8.230 nan 0.000 0.431 803 A N 0.200 122.997 122.820 -0.038 0.000 1.903 803 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 803 A C 2.169 179.660 177.584 -0.154 0.000 1.191 803 A CA 2.104 54.094 52.037 -0.077 0.000 0.638 803 A CB -0.651 18.307 19.000 -0.071 0.000 0.823 803 A HN 0.494 nan 8.150 nan 0.000 0.451 804 R N -0.993 119.368 120.500 -0.233 0.000 2.339 804 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 804 R C 2.045 178.257 176.300 -0.147 0.000 1.018 804 R CA 0.968 56.925 56.100 -0.237 0.000 1.036 804 R CB -0.123 29.973 30.300 -0.341 0.000 0.899 804 R HN 0.710 nan 8.270 nan 0.000 0.473 805 Q N -0.336 119.399 119.800 -0.108 0.000 2.376 805 Q HA -0.006 4.334 4.340 -0.000 0.000 0.206 805 Q C 1.372 177.333 176.000 -0.064 0.000 0.921 805 Q CA 0.749 56.508 55.803 -0.072 0.000 0.911 805 Q CB 0.641 29.348 28.738 -0.050 0.000 1.032 805 Q HN 0.360 nan 8.270 nan 0.000 0.510 806 Q N -1.217 118.542 119.800 -0.069 0.000 2.431 806 Q HA 0.228 4.568 4.340 -0.000 0.000 0.244 806 Q C -0.206 175.749 176.000 -0.075 0.000 0.880 806 Q CA 0.131 55.900 55.803 -0.055 0.000 0.954 806 Q CB 0.909 29.627 28.738 -0.033 0.000 1.105 806 Q HN 0.233 nan 8.270 nan 0.000 0.558 807 M N 0.809 120.348 119.600 -0.102 0.000 2.149 807 M HA 0.198 4.678 4.480 -0.000 0.000 0.342 807 M C 0.813 177.015 176.300 -0.164 0.000 1.068 807 M CA -0.323 54.901 55.300 -0.127 0.000 0.991 807 M CB 1.742 34.266 32.600 -0.128 0.000 1.596 807 M HN -0.015 nan 8.290 nan 0.000 0.439 808 S N 2.862 118.444 115.700 -0.197 0.000 2.474 808 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 808 S C 0.491 174.953 174.600 -0.230 0.000 0.997 808 S CA 0.935 58.996 58.200 -0.233 0.000 0.949 808 S CB 0.240 63.242 63.200 -0.330 0.000 0.766 808 S HN 0.824 nan 8.310 nan 0.000 0.517 809 Q N -0.656 119.014 119.800 -0.216 0.000 2.575 809 Q HA 0.331 4.671 4.340 -0.000 0.000 0.290 809 Q C -2.740 173.163 176.000 -0.162 0.000 0.963 809 Q CA -1.824 53.877 55.803 -0.171 0.000 0.783 809 Q CB 2.008 30.650 28.738 -0.160 0.000 1.467 809 Q HN -0.011 nan 8.270 nan 0.000 0.402 810 P HA 0.011 nan 4.420 nan 0.000 0.239 810 P C 0.182 177.400 177.300 -0.136 0.000 1.184 810 P CA 1.167 64.121 63.100 -0.244 0.000 0.760 810 P CB -0.034 31.456 31.700 -0.350 0.000 0.884 811 G N -0.416 108.360 108.800 -0.040 0.000 2.888 811 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.441 811 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.441 811 G C 0.613 175.601 174.900 0.147 0.000 1.461 811 G CA -0.521 44.575 45.100 -0.006 0.000 0.897 811 G HN 0.349 nan 8.290 nan 0.000 0.547 812 G N -0.651 108.212 108.800 0.106 0.000 3.575 812 G HA2 0.487 4.447 3.960 -0.000 0.000 0.273 812 G HA3 0.487 4.447 3.960 -0.000 0.000 0.273 812 G C 0.605 175.624 174.900 0.198 0.000 1.053 812 G CA 0.106 45.324 45.100 0.197 0.000 0.803 812 G HN 0.522 nan 8.290 nan 0.000 0.528 813 M N 1.261 120.982 119.600 0.202 0.000 2.318 813 M HA 0.582 5.062 4.480 -0.000 0.000 0.347 813 M C -0.524 175.953 176.300 0.296 0.000 1.175 813 M CA -1.019 54.373 55.300 0.154 0.000 1.075 813 M CB 1.535 34.124 32.600 -0.019 0.000 1.614 813 M HN 0.178 nan 8.290 nan 0.000 0.456 814 I N 0.906 121.633 120.570 0.261 0.000 2.722 814 I HA 0.882 5.052 4.170 -0.000 0.000 0.295 814 I C -1.716 174.608 176.117 0.346 0.000 1.161 814 I CA -0.384 61.106 61.300 0.317 0.000 1.032 814 I CB 2.201 40.276 38.000 0.124 0.000 1.244 814 I HN 0.751 nan 8.210 nan 0.000 0.421 815 A N 5.792 128.860 122.820 0.415 0.000 2.435 815 A HA 0.941 5.261 4.320 -0.000 0.000 0.304 815 A C -1.296 176.601 177.584 0.522 0.000 1.064 815 A CA -0.459 51.821 52.037 0.404 0.000 0.727 815 A CB 1.202 20.400 19.000 0.329 0.000 1.284 815 A HN 1.150 nan 8.150 nan 0.000 0.415 816 F N -0.721 119.328 119.950 0.165 0.000 2.654 816 F HA 0.732 5.259 4.527 -0.000 0.000 0.308 816 F C -0.894 174.924 175.800 0.029 0.000 1.108 816 F CA -0.925 57.112 58.000 0.063 0.000 0.957 816 F CB 1.198 40.173 39.000 -0.041 0.000 1.309 816 F HN 0.552 nan 8.300 nan 0.000 0.446 817 E N 3.294 123.485 120.200 -0.014 0.000 2.171 817 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 817 E C -1.249 175.314 176.600 -0.062 0.000 0.916 817 E CA -0.901 55.432 56.400 -0.111 0.000 0.774 817 E CB 2.762 32.471 29.700 0.014 0.000 1.128 817 E HN 0.598 nan 8.360 nan 0.000 0.403 818 L N 3.118 124.251 121.223 -0.149 0.000 2.349 818 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 818 L C 1.389 178.240 176.870 -0.032 0.000 1.115 818 L CA -0.229 54.565 54.840 -0.077 0.000 0.820 818 L CB 0.550 42.518 42.059 -0.151 0.000 1.135 818 L HN 0.495 nan 8.230 nan 0.000 0.445 819 K N 2.112 122.505 120.400 -0.011 0.000 2.147 819 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 819 K C 1.772 178.371 176.600 -0.001 0.000 1.049 819 K CA 1.281 57.566 56.287 -0.004 0.000 0.936 819 K CB -0.153 32.346 32.500 -0.003 0.000 0.722 819 K HN 0.888 nan 8.250 nan 0.000 0.446 820 G N -0.087 108.711 108.800 -0.002 0.000 2.776 820 G HA2 0.215 4.175 3.960 -0.000 0.000 0.209 820 G HA3 0.215 4.175 3.960 -0.000 0.000 0.209 820 G C 0.619 175.526 174.900 0.013 0.000 1.145 820 G CA 0.317 45.420 45.100 0.006 0.000 0.791 820 G HN 0.505 nan 8.290 nan 0.000 0.530 821 G N 0.325 109.134 108.800 0.014 0.000 2.645 821 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.239 821 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.239 821 G C 1.133 176.078 174.900 0.075 0.000 1.331 821 G CA 0.118 45.242 45.100 0.040 0.000 0.890 821 G HN 0.805 nan 8.290 nan 0.000 0.572 822 I N -0.650 119.990 120.570 0.117 0.000 2.194 822 I HA -0.008 4.162 4.170 -0.000 0.000 0.246 822 I C 2.798 178.990 176.117 0.125 0.000 1.093 822 I CA 2.377 63.801 61.300 0.207 0.000 1.355 822 I CB -1.199 36.892 38.000 0.150 0.000 1.046 822 I HN 0.845 nan 8.210 nan 0.000 0.413 823 G N 1.071 109.911 108.800 0.067 0.000 2.545 823 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 823 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 823 G C 1.869 176.778 174.900 0.014 0.000 1.218 823 G CA 1.560 46.684 45.100 0.041 0.000 0.787 823 G HN 0.594 nan 8.290 nan 0.000 0.571 824 A N 0.875 123.697 122.820 0.002 0.000 1.873 824 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 824 A C 2.783 180.334 177.584 -0.056 0.000 1.193 824 A CA 2.590 54.623 52.037 -0.007 0.000 0.629 824 A CB -1.387 17.603 19.000 -0.017 0.000 0.826 824 A HN 0.756 nan 8.150 nan 0.000 0.447 825 G N -0.927 107.742 108.800 -0.218 0.000 2.476 825 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 825 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 825 G C 1.773 176.423 174.900 -0.417 0.000 1.164 825 G CA 1.082 45.804 45.100 -0.630 0.000 0.768 825 G HN 0.568 nan 8.290 nan 0.000 0.560 826 R N -0.078 120.303 120.500 -0.198 0.000 2.091 826 R HA -0.030 4.310 4.340 -0.000 0.000 0.238 826 R C 2.900 179.204 176.300 0.006 0.000 1.136 826 R CA 1.369 57.460 56.100 -0.014 0.000 0.959 826 R CB -0.235 30.099 30.300 0.058 0.000 0.856 826 R HN 0.319 nan 8.270 nan 0.000 0.437 827 R N -0.677 119.833 120.500 0.017 0.000 2.092 827 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 827 R C 2.153 178.481 176.300 0.047 0.000 1.119 827 R CA 1.323 57.442 56.100 0.033 0.000 0.970 827 R CB -0.408 29.917 30.300 0.042 0.000 0.864 827 R HN 0.208 nan 8.270 nan 0.000 0.440 828 F N 1.616 121.525 119.950 -0.069 0.000 2.051 828 F HA -0.253 4.274 4.527 -0.000 0.000 0.296 828 F C 2.333 178.108 175.800 -0.042 0.000 1.122 828 F CA 1.525 59.496 58.000 -0.048 0.000 1.201 828 F CB -0.055 38.910 39.000 -0.058 0.000 0.978 828 F HN -0.151 nan 8.300 nan 0.000 0.472 829 M N 0.688 120.313 119.600 0.041 0.000 2.082 829 M HA -0.292 4.188 4.480 -0.000 0.000 0.258 829 M C 1.920 178.170 176.300 -0.084 0.000 1.071 829 M CA 2.019 57.303 55.300 -0.026 0.000 1.103 829 M CB -1.915 30.730 32.600 0.075 0.000 1.307 829 M HN 0.323 nan 8.290 nan 0.000 0.409 830 N N 0.030 118.707 118.700 -0.038 0.000 2.348 830 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 830 N C 1.383 176.856 175.510 -0.061 0.000 1.019 830 N CA 0.911 53.943 53.050 -0.030 0.000 0.880 830 N CB -0.064 38.420 38.487 -0.006 0.000 0.965 830 N HN 0.375 nan 8.380 nan 0.000 0.437 831 A N 0.582 123.332 122.820 -0.117 0.000 2.238 831 A HA 0.158 4.478 4.320 -0.000 0.000 0.210 831 A C 0.712 178.201 177.584 -0.159 0.000 1.179 831 A CA -0.143 51.820 52.037 -0.123 0.000 0.827 831 A CB 0.070 18.995 19.000 -0.124 0.000 0.856 831 A HN 0.113 nan 8.150 nan 0.000 0.488 832 L N 0.675 121.773 121.223 -0.208 0.000 2.455 832 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 832 L C 1.198 178.043 176.870 -0.041 0.000 1.174 832 L CA -0.345 54.398 54.840 -0.160 0.000 0.869 832 L CB 0.672 42.642 42.059 -0.150 0.000 1.130 832 L HN 0.396 nan 8.230 nan 0.000 0.474 833 Q N 2.263 122.059 119.800 -0.006 0.000 2.471 833 Q HA 0.043 4.383 4.340 -0.000 0.000 0.241 833 Q C 1.452 177.471 176.000 0.032 0.000 0.886 833 Q CA 0.373 56.181 55.803 0.009 0.000 0.953 833 Q CB 0.272 29.008 28.738 -0.003 0.000 1.108 833 Q HN 0.603 nan 8.270 nan 0.000 0.575 834 L N -0.360 120.903 121.223 0.066 0.000 2.253 834 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 834 L C 0.293 177.179 176.870 0.026 0.000 1.078 834 L CA 0.748 55.608 54.840 0.032 0.000 0.805 834 L CB -0.088 41.982 42.059 0.019 0.000 0.963 834 L HN -0.098 nan 8.230 nan 0.000 0.459 835 F N 0.008 119.945 119.950 -0.023 0.000 2.459 835 F HA 0.255 4.782 4.527 -0.000 0.000 0.346 835 F C 1.074 176.873 175.800 -0.002 0.000 1.128 835 F CA 0.215 58.216 58.000 0.001 0.000 1.268 835 F CB 0.675 39.684 39.000 0.015 0.000 1.161 835 F HN -0.197 nan 8.300 nan 0.000 0.583 836 S N 2.658 118.457 115.700 0.165 0.000 2.525 836 S HA 0.515 4.985 4.470 -0.000 0.000 0.290 836 S C -0.416 174.264 174.600 0.134 0.000 1.152 836 S CA -0.902 57.362 58.200 0.106 0.000 1.072 836 S CB 1.081 64.312 63.200 0.052 0.000 1.027 836 S HN 0.404 nan 8.310 nan 0.000 0.500 837 R N 1.913 122.472 120.500 0.098 0.000 2.210 837 R HA 0.703 5.043 4.340 -0.000 0.000 0.338 837 R C -0.087 176.261 176.300 0.080 0.000 1.062 837 R CA -0.181 55.978 56.100 0.098 0.000 0.902 837 R CB 0.623 30.968 30.300 0.076 0.000 1.050 837 R HN 0.668 nan 8.270 nan 0.000 0.461 838 A N 1.868 124.740 122.820 0.087 0.000 2.415 838 A HA 0.440 4.760 4.320 -0.000 0.000 0.294 838 A C -0.965 176.664 177.584 0.075 0.000 1.019 838 A CA -0.776 51.302 52.037 0.069 0.000 0.603 838 A CB 0.421 19.454 19.000 0.056 0.000 1.382 838 A HN 0.415 nan 8.150 nan 0.000 0.483 839 V N -1.901 118.053 119.914 0.067 0.000 3.211 839 V HA 0.975 5.095 4.120 -0.000 0.000 0.319 839 V C 0.512 176.648 176.094 0.070 0.000 1.096 839 V CA 0.281 62.628 62.300 0.079 0.000 1.029 839 V CB 0.804 32.677 31.823 0.083 0.000 1.137 839 V HN 2.883 nan 8.190 nan 0.000 0.453 840 S N -0.030 115.720 115.700 0.085 0.000 4.096 840 S HA 0.053 4.523 4.470 -0.000 0.000 0.650 840 S C -1.058 173.529 174.600 -0.022 0.000 1.154 840 S CA 0.457 58.683 58.200 0.043 0.000 1.313 840 S CB -1.074 62.138 63.200 0.020 0.000 0.336 840 S HN 2.595 nan 8.310 nan 0.000 1.523 841 L N -1.648 119.500 121.223 -0.126 0.000 2.940 841 L HA 0.820 5.160 4.340 -0.000 0.000 0.270 841 L C 0.728 177.298 176.870 -0.500 0.000 1.030 841 L CA -0.060 54.614 54.840 -0.276 0.000 0.928 841 L CB 0.911 42.768 42.059 -0.337 0.000 1.506 841 L HN 2.273 nan 8.230 nan 0.000 0.405 842 G N -0.437 107.897 108.800 -0.776 0.000 2.130 842 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 842 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 842 G C -0.567 174.135 174.900 -0.330 0.000 0.999 842 G CA 0.248 44.726 45.100 -1.035 0.000 0.686 842 G HN 0.817 nan 8.290 nan 0.000 0.515 843 D N -0.793 119.501 120.400 -0.176 0.000 2.326 843 D HA 0.699 5.339 4.640 -0.000 0.000 0.248 843 D C 1.346 177.657 176.300 0.019 0.000 1.001 843 D CA 0.143 54.100 54.000 -0.071 0.000 0.961 843 D CB 1.158 41.920 40.800 -0.062 0.000 1.183 843 D HN 0.301 nan 8.370 nan 0.000 0.502 844 A N 0.647 123.433 122.820 -0.057 0.000 2.070 844 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 844 A C 0.632 178.183 177.584 -0.055 0.000 1.159 844 A CA 1.155 53.152 52.037 -0.067 0.000 0.656 844 A CB -0.369 18.561 19.000 -0.116 0.000 0.800 844 A HN 0.495 nan 8.150 nan 0.000 0.453 845 E N 0.406 120.574 120.200 -0.053 0.000 2.283 845 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 845 E C -0.477 176.057 176.600 -0.111 0.000 1.027 845 E CA -0.080 56.270 56.400 -0.083 0.000 0.843 845 E CB 1.176 30.842 29.700 -0.058 0.000 1.062 845 E HN 0.164 nan 8.360 nan 0.000 0.401 846 S N 2.828 118.388 115.700 -0.234 0.000 2.474 846 S HA 0.284 4.754 4.470 -0.000 0.000 0.276 846 S C -0.300 174.185 174.600 -0.191 0.000 1.227 846 S CA -0.518 57.454 58.200 -0.380 0.000 1.050 846 S CB 0.005 62.573 63.200 -1.054 0.000 0.939 846 S HN 0.281 nan 8.310 nan 0.000 0.490 847 L N 2.803 124.039 121.223 0.022 0.000 2.329 847 L HA 0.842 5.182 4.340 -0.000 0.000 0.279 847 L C 0.026 177.092 176.870 0.326 0.000 1.014 847 L CA -0.752 54.179 54.840 0.151 0.000 0.814 847 L CB 1.529 43.631 42.059 0.071 0.000 1.257 847 L HN 0.638 nan 8.230 nan 0.000 0.424 848 A N 3.208 126.225 122.820 0.329 0.000 2.393 848 A HA 0.743 5.063 4.320 -0.000 0.000 0.306 848 A C -1.100 176.605 177.584 0.202 0.000 1.050 848 A CA -0.505 51.712 52.037 0.300 0.000 0.724 848 A CB 1.936 21.120 19.000 0.307 0.000 1.248 848 A HN 0.745 nan 8.150 nan 0.000 0.424 849 Q N 1.408 121.313 119.800 0.175 0.000 2.421 849 Q HA 0.558 4.898 4.340 -0.000 0.000 0.280 849 Q C -1.572 174.523 176.000 0.157 0.000 1.085 849 Q CA -0.767 55.123 55.803 0.145 0.000 0.807 849 Q CB 1.848 30.649 28.738 0.105 0.000 1.405 849 Q HN 0.848 nan 8.270 nan 0.000 0.419 850 H N 2.672 121.754 119.070 0.020 0.000 2.854 850 H HA 0.240 4.796 4.556 -0.000 0.000 0.275 850 H C -2.291 173.018 175.328 -0.033 0.000 1.198 850 H CA -2.072 53.964 56.048 -0.020 0.000 1.489 850 H CB 1.717 31.484 29.762 0.008 0.000 1.519 850 H HN 0.518 nan 8.280 nan 0.000 0.503 851 P HA -0.224 nan 4.420 nan 0.000 0.216 851 P C 1.490 178.581 177.300 -0.348 0.000 1.167 851 P CA 2.417 65.342 63.100 -0.291 0.000 0.914 851 P CB 0.037 31.502 31.700 -0.392 0.000 0.793 852 A N -0.588 121.931 122.820 -0.502 0.000 2.148 852 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 852 A C 2.087 179.507 177.584 -0.273 0.000 1.161 852 A CA 2.390 54.215 52.037 -0.354 0.000 0.662 852 A CB -1.290 17.518 19.000 -0.320 0.000 0.799 852 A HN 0.400 nan 8.150 nan 0.000 0.466 853 S N -3.672 111.819 115.700 -0.348 0.000 2.733 853 S HA 0.484 4.954 4.470 -0.000 0.000 0.247 853 S C 0.933 175.531 174.600 -0.004 0.000 1.043 853 S CA 0.232 58.404 58.200 -0.047 0.000 1.066 853 S CB -0.002 63.321 63.200 0.205 0.000 1.045 853 S HN 0.398 nan 8.310 nan 0.000 0.586 854 M N 0.907 120.477 119.600 -0.051 0.000 3.105 854 M HA 0.189 4.669 4.480 -0.000 0.000 0.157 854 M C 2.166 178.442 176.300 -0.040 0.000 1.882 854 M CA 0.928 56.220 55.300 -0.014 0.000 1.650 854 M CB -0.438 32.173 32.600 0.019 0.000 0.973 854 M HN 0.272 nan 8.290 nan 0.000 0.629 855 T N -0.901 113.639 114.554 -0.022 0.000 2.607 855 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 855 T C 1.110 175.732 174.700 -0.129 0.000 1.049 855 T CA 1.730 63.816 62.100 -0.024 0.000 1.162 855 T CB -0.826 68.096 68.868 0.090 0.000 0.863 855 T HN 0.346 nan 8.240 nan 0.000 0.424 856 H N 0.565 119.417 119.070 -0.364 0.000 2.605 856 H HA 0.555 5.111 4.556 -0.000 0.000 0.308 856 H C 1.949 177.074 175.328 -0.340 0.000 1.080 856 H CA -0.254 55.451 56.048 -0.570 0.000 1.119 856 H CB -0.188 29.220 29.762 -0.589 0.000 1.479 856 H HN 0.404 nan 8.280 nan 0.000 0.537 857 S N 0.125 115.754 115.700 -0.119 0.000 2.406 857 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 857 S C 2.324 176.917 174.600 -0.012 0.000 1.020 857 S CA 1.090 59.261 58.200 -0.049 0.000 0.965 857 S CB -0.114 63.065 63.200 -0.035 0.000 0.798 857 S HN 0.540 nan 8.310 nan 0.000 0.488 858 S N -0.400 115.268 115.700 -0.054 0.000 2.537 858 S HA 0.040 4.510 4.470 -0.000 0.000 0.240 858 S C 0.917 175.614 174.600 0.161 0.000 0.981 858 S CA -0.191 58.019 58.200 0.016 0.000 0.948 858 S CB -0.651 62.533 63.200 -0.026 0.000 0.759 858 S HN 0.700 nan 8.310 nan 0.000 0.531 859 Y N 1.368 121.644 120.300 -0.040 0.000 2.561 859 Y HA 0.434 4.984 4.550 -0.000 0.000 0.422 859 Y C 1.289 177.178 175.900 -0.018 0.000 1.402 859 Y CA -0.176 57.905 58.100 -0.032 0.000 1.876 859 Y CB 0.408 38.858 38.460 -0.017 0.000 1.768 859 Y HN 0.366 nan 8.280 nan 0.000 0.631 860 T N -2.864 111.783 114.554 0.154 0.000 2.802 860 T HA 0.219 4.569 4.350 -0.000 0.000 0.311 860 T C -2.669 172.061 174.700 0.050 0.000 1.405 860 T CA -1.738 60.400 62.100 0.064 0.000 1.016 860 T CB 1.318 70.193 68.868 0.012 0.000 1.352 860 T HN 0.085 nan 8.240 nan 0.000 0.498 861 P HA -0.109 nan 4.420 nan 0.000 0.229 861 P C 0.905 178.215 177.300 0.016 0.000 1.147 861 P CA 1.423 64.542 63.100 0.031 0.000 0.766 861 P CB -0.158 31.556 31.700 0.023 0.000 0.775 862 E N 0.948 121.138 120.200 -0.017 0.000 1.964 862 E HA -0.272 4.078 4.350 -0.000 0.000 0.209 862 E C 1.974 178.551 176.600 -0.039 0.000 0.988 862 E CA 1.355 57.723 56.400 -0.054 0.000 0.875 862 E CB -1.196 28.429 29.700 -0.124 0.000 0.813 862 E HN 0.178 nan 8.360 nan 0.000 0.533 863 E N 0.466 120.585 120.200 -0.135 0.000 2.274 863 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 863 E C 2.224 178.904 176.600 0.134 0.000 0.996 863 E CA 0.614 56.986 56.400 -0.047 0.000 0.840 863 E CB -0.057 29.466 29.700 -0.294 0.000 0.772 863 E HN 0.215 nan 8.360 nan 0.000 0.491 864 R N -0.316 120.271 120.500 0.144 0.000 2.211 864 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 864 R C 1.906 178.278 176.300 0.120 0.000 1.144 864 R CA 1.421 57.633 56.100 0.187 0.000 0.992 864 R CB -0.185 30.200 30.300 0.141 0.000 0.869 864 R HN 0.343 nan 8.270 nan 0.000 0.462 865 A N -1.587 121.291 122.820 0.096 0.000 1.901 865 A HA -0.083 4.237 4.320 -0.000 0.000 0.210 865 A C 1.798 179.423 177.584 0.070 0.000 1.208 865 A CA 1.022 53.096 52.037 0.062 0.000 0.644 865 A CB -0.517 18.507 19.000 0.040 0.000 0.863 865 A HN 0.482 nan 8.150 nan 0.000 0.454 866 H N -2.678 116.395 119.070 0.006 0.000 2.489 866 H HA -0.147 4.409 4.556 -0.000 0.000 0.295 866 H C 1.352 176.672 175.328 -0.013 0.000 1.082 866 H CA 1.899 57.939 56.048 -0.015 0.000 1.295 866 H CB -0.158 29.589 29.762 -0.025 0.000 1.380 866 H HN 0.550 nan 8.280 nan 0.000 0.548 867 Y N -0.754 119.572 120.300 0.044 0.000 2.457 867 Y HA 0.197 4.747 4.550 -0.000 0.000 0.263 867 Y C 1.699 177.552 175.900 -0.078 0.000 1.164 867 Y CA 0.533 58.621 58.100 -0.021 0.000 1.274 867 Y CB 0.600 39.073 38.460 0.022 0.000 1.097 867 Y HN 0.363 nan 8.280 nan 0.000 0.523 868 G N 1.194 110.006 108.800 0.020 0.000 2.159 868 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 868 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 868 G C 0.153 175.059 174.900 0.011 0.000 0.977 868 G CA 0.256 45.340 45.100 -0.027 0.000 0.652 868 G HN 0.414 nan 8.290 nan 0.000 0.531 869 I N 1.627 122.229 120.570 0.052 0.000 2.260 869 I HA 0.501 4.671 4.170 -0.000 0.000 0.297 869 I C 1.079 177.186 176.117 -0.017 0.000 1.143 869 I CA -0.164 61.128 61.300 -0.012 0.000 1.271 869 I CB 0.649 38.594 38.000 -0.091 0.000 1.461 869 I HN 0.185 nan 8.210 nan 0.000 0.530 870 S N 4.228 119.921 115.700 -0.012 0.000 2.569 870 S HA 0.004 4.474 4.470 -0.000 0.000 0.274 870 S C 1.301 175.896 174.600 -0.010 0.000 1.353 870 S CA -0.126 58.074 58.200 0.000 0.000 1.023 870 S CB 0.752 63.960 63.200 0.014 0.000 0.876 870 S HN 0.621 nan 8.310 nan 0.000 0.540 871 E N 2.622 122.829 120.200 0.013 0.000 2.418 871 E HA 0.012 4.362 4.350 -0.000 0.000 0.197 871 E C 1.522 178.196 176.600 0.122 0.000 1.026 871 E CA 0.994 57.415 56.400 0.036 0.000 0.862 871 E CB -0.585 29.142 29.700 0.046 0.000 0.799 871 E HN 0.802 nan 8.360 nan 0.000 0.518 872 G N 0.645 109.483 108.800 0.063 0.000 3.324 872 G HA2 0.128 4.088 3.960 -0.000 0.000 0.251 872 G HA3 0.128 4.088 3.960 -0.000 0.000 0.251 872 G C 0.264 175.124 174.900 -0.067 0.000 1.072 872 G CA -0.440 44.676 45.100 0.026 0.000 0.787 872 G HN 0.097 nan 8.290 nan 0.000 0.537 873 L N 1.937 123.144 121.223 -0.028 0.000 2.477 873 L HA 0.467 4.807 4.340 -0.000 0.000 0.272 873 L C -0.545 176.257 176.870 -0.114 0.000 1.157 873 L CA 0.166 54.951 54.840 -0.092 0.000 0.889 873 L CB 1.110 43.137 42.059 -0.053 0.000 1.158 873 L HN -0.122 nan 8.230 nan 0.000 0.473 874 V N 6.456 126.147 119.914 -0.373 0.000 2.531 874 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 874 V C -0.133 175.852 176.094 -0.180 0.000 1.034 874 V CA -0.743 61.335 62.300 -0.370 0.000 0.865 874 V CB 1.728 33.012 31.823 -0.898 0.000 0.995 874 V HN 0.765 nan 8.190 nan 0.000 0.424 875 R N 4.692 125.208 120.500 0.027 0.000 2.393 875 R HA 0.746 5.085 4.340 -0.000 0.000 0.310 875 R C -1.574 174.846 176.300 0.201 0.000 0.968 875 R CA -0.593 55.590 56.100 0.139 0.000 0.867 875 R CB 1.169 31.553 30.300 0.139 0.000 1.124 875 R HN 0.678 nan 8.270 nan 0.000 0.450 876 L N 2.403 123.780 121.223 0.258 0.000 2.341 876 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 876 L C -0.160 176.866 176.870 0.260 0.000 1.005 876 L CA -0.719 54.310 54.840 0.315 0.000 0.818 876 L CB 2.093 44.361 42.059 0.349 0.000 1.259 876 L HN 0.562 nan 8.230 nan 0.000 0.418 877 S N 2.697 118.544 115.700 0.245 0.000 2.505 877 S HA 0.361 4.831 4.470 -0.000 0.000 0.280 877 S C -0.299 174.388 174.600 0.144 0.000 1.197 877 S CA -0.571 57.691 58.200 0.103 0.000 1.138 877 S CB 0.312 63.502 63.200 -0.017 0.000 1.010 877 S HN 0.314 nan 8.310 nan 0.000 0.480 878 V N 5.517 125.546 119.914 0.191 0.000 2.485 878 V HA 0.291 4.411 4.120 -0.000 0.000 0.287 878 V C 1.587 177.799 176.094 0.197 0.000 1.022 878 V CA 0.430 62.830 62.300 0.166 0.000 1.067 878 V CB 0.103 32.033 31.823 0.178 0.000 0.967 878 V HN 0.861 nan 8.190 nan 0.000 0.479 879 G N 3.890 112.695 108.800 0.008 0.000 2.489 879 G HA2 0.396 4.356 3.960 -0.000 0.000 0.271 879 G HA3 0.396 4.356 3.960 -0.000 0.000 0.271 879 G C 0.477 175.327 174.900 -0.085 0.000 1.427 879 G CA -0.708 44.415 45.100 0.039 0.000 1.057 879 G HN 0.662 nan 8.290 nan 0.000 0.532 880 L N -0.368 120.750 121.223 -0.175 0.000 2.640 880 L HA 0.265 4.605 4.340 -0.000 0.000 0.230 880 L C 0.630 177.413 176.870 -0.146 0.000 1.123 880 L CA -0.121 54.584 54.840 -0.226 0.000 0.900 880 L CB -0.155 41.744 42.059 -0.268 0.000 1.146 880 L HN 0.321 nan 8.230 nan 0.000 0.484 881 E N 0.558 120.677 120.200 -0.134 0.000 2.470 881 E HA -0.086 4.264 4.350 -0.000 0.000 0.258 881 E C 0.215 176.760 176.600 -0.092 0.000 1.295 881 E CA 0.157 56.490 56.400 -0.111 0.000 1.032 881 E CB 0.241 29.863 29.700 -0.129 0.000 0.980 881 E HN -0.019 nan 8.360 nan 0.000 0.500 882 D N 0.609 120.966 120.400 -0.073 0.000 2.401 882 D HA -0.060 4.580 4.640 -0.000 0.000 0.254 882 D C 0.907 177.172 176.300 -0.058 0.000 1.192 882 D CA -0.082 53.883 54.000 -0.059 0.000 0.885 882 D CB 0.598 41.369 40.800 -0.049 0.000 1.147 882 D HN 0.358 nan 8.370 nan 0.000 0.478 883 I N 4.389 124.926 120.570 -0.054 0.000 2.248 883 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 883 I C 1.438 177.518 176.117 -0.063 0.000 1.107 883 I CA 1.526 62.795 61.300 -0.052 0.000 1.373 883 I CB -0.021 37.951 38.000 -0.046 0.000 1.055 883 I HN 0.380 nan 8.210 nan 0.000 0.418 884 D N 0.747 121.111 120.400 -0.060 0.000 2.123 884 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 884 D C 1.834 178.094 176.300 -0.066 0.000 0.992 884 D CA 1.548 55.508 54.000 -0.066 0.000 0.833 884 D CB -0.320 40.450 40.800 -0.050 0.000 0.954 884 D HN 0.451 nan 8.370 nan 0.000 0.455 885 D N -0.130 120.239 120.400 -0.051 0.000 2.123 885 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 885 D C 2.380 178.668 176.300 -0.020 0.000 0.976 885 D CA 0.319 54.295 54.000 -0.039 0.000 0.831 885 D CB -0.176 40.600 40.800 -0.040 0.000 0.974 885 D HN 0.252 nan 8.370 nan 0.000 0.469 886 L N 0.186 121.402 121.223 -0.012 0.000 2.093 886 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 886 L C 2.307 179.223 176.870 0.077 0.000 1.085 886 L CA 0.330 55.222 54.840 0.088 0.000 0.755 886 L CB -0.227 41.881 42.059 0.082 0.000 0.904 886 L HN 0.046 nan 8.230 nan 0.000 0.435 887 L N 0.093 121.266 121.223 -0.083 0.000 2.083 887 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 887 L C 2.724 179.444 176.870 -0.249 0.000 1.083 887 L CA 1.934 56.600 54.840 -0.290 0.000 0.752 887 L CB -1.164 40.648 42.059 -0.413 0.000 0.899 887 L HN 0.160 nan 8.230 nan 0.000 0.433 888 A N -1.306 121.437 122.820 -0.129 0.000 2.015 888 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 888 A C 2.091 179.655 177.584 -0.033 0.000 1.163 888 A CA 1.656 53.646 52.037 -0.077 0.000 0.646 888 A CB -0.498 18.472 19.000 -0.050 0.000 0.806 888 A HN 0.414 nan 8.150 nan 0.000 0.448 889 D N -0.518 119.883 120.400 0.001 0.000 2.103 889 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 889 D C 1.948 178.225 176.300 -0.038 0.000 0.978 889 D CA 1.391 55.402 54.000 0.019 0.000 0.829 889 D CB -0.074 40.818 40.800 0.152 0.000 0.981 889 D HN 0.121 nan 8.370 nan 0.000 0.464 890 V N 0.708 120.616 119.914 -0.009 0.000 2.295 890 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 890 V C 2.588 178.795 176.094 0.188 0.000 1.049 890 V CA 1.986 64.320 62.300 0.057 0.000 1.024 890 V CB -0.644 31.224 31.823 0.075 0.000 0.648 890 V HN 0.325 nan 8.190 nan 0.000 0.447 891 Q N -0.187 119.690 119.800 0.127 0.000 2.030 891 Q HA -0.303 4.037 4.340 -0.000 0.000 0.204 891 Q C 2.436 178.523 176.000 0.145 0.000 0.986 891 Q CA 2.326 58.268 55.803 0.233 0.000 0.843 891 Q CB -0.329 28.467 28.738 0.096 0.000 0.904 891 Q HN 0.701 nan 8.270 nan 0.000 0.420 892 Q N 0.064 119.897 119.800 0.055 0.000 2.030 892 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 892 Q C 1.903 177.908 176.000 0.009 0.000 0.986 892 Q CA 1.866 57.683 55.803 0.024 0.000 0.843 892 Q CB -0.374 28.357 28.738 -0.011 0.000 0.904 892 Q HN 0.476 nan 8.270 nan 0.000 0.420 893 A N 0.909 123.689 122.820 -0.066 0.000 1.978 893 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 893 A C 2.082 179.735 177.584 0.115 0.000 1.170 893 A CA 1.229 53.142 52.037 -0.207 0.000 0.636 893 A CB -0.547 17.963 19.000 -0.816 0.000 0.810 893 A HN 0.415 nan 8.150 nan 0.000 0.448 894 L N -0.196 121.206 121.223 0.298 0.000 2.017 894 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 894 L C 2.291 179.276 176.870 0.192 0.000 1.073 894 L CA 1.825 56.879 54.840 0.355 0.000 0.745 894 L CB -0.631 41.581 42.059 0.255 0.000 0.894 894 L HN 0.223 nan 8.230 nan 0.000 0.432 895 K N -0.641 119.836 120.400 0.127 0.000 2.152 895 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 895 K C 1.940 178.581 176.600 0.067 0.000 1.048 895 K CA 1.293 57.628 56.287 0.080 0.000 0.933 895 K CB -0.424 32.113 32.500 0.061 0.000 0.721 895 K HN 0.368 nan 8.250 nan 0.000 0.447 896 A N 1.171 124.032 122.820 0.068 0.000 2.067 896 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 896 A C 2.200 179.825 177.584 0.070 0.000 1.156 896 A CA 1.541 53.606 52.037 0.047 0.000 0.683 896 A CB -0.412 18.596 19.000 0.014 0.000 0.808 896 A HN 0.390 nan 8.150 nan 0.000 0.455 897 S N 0.514 116.289 115.700 0.125 0.000 2.440 897 S HA 0.162 4.632 4.470 -0.000 0.000 0.238 897 S C 1.257 175.900 174.600 0.072 0.000 1.010 897 S CA 0.760 59.039 58.200 0.132 0.000 0.972 897 S CB -0.828 62.489 63.200 0.195 0.000 0.774 897 S HN 0.940 nan 8.310 nan 0.000 0.501 898 A N 0.000 122.856 122.820 0.060 0.000 2.254 898 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 898 A CA 0.000 52.060 52.037 0.039 0.000 0.836 898 A CB 0.000 19.020 19.000 0.033 0.000 0.831 898 A HN 0.000 nan 8.150 nan 0.000 0.486