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 3hrh_1_B DATA FIRST_RESID 506 DATA SEQUENCE LPVEYLQVPS ASMGRDIKVQ FQGGGPHAVY LLDGLRAQDD YNGWDINTPA DATA SEQUENCE FEEYYQSGLS VIMPVGGQSS FYTDWYQPSQ SNGQNYTYKW ETFLTREMPA DATA SEQUENCE WLQANKGVSP TGNAAVGLSM SGGSALILAA YYPQQFPYAA SLSGFLNPSE DATA SEQUENCE GWWPTLIGLA MNDSGGYNAN SMWGPSSDPA WKRNDPMVQI PRLVANNTRI DATA SEQUENCE WVYCGNGTPS DLGGDNIPAK FLEGLTLRTN QTFRDTYAAD GGRNGVFNFP DATA SEQUENCE PNGTHSWPYW NEQLVAMKAD IQHVLNG 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 506 L HA 0.000 nan 4.340 nan 0.000 0.249 506 L C 0.000 176.742 176.870 -0.213 0.000 1.165 506 L CA 0.000 54.656 54.840 -0.306 0.000 0.813 506 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 507 P HA 0.155 nan 4.420 nan 0.000 0.225 507 P C -0.486 176.730 177.300 -0.139 0.000 1.768 507 P CA -0.086 62.958 63.100 -0.094 0.000 0.943 507 P CB 0.137 31.841 31.700 0.006 0.000 1.936 508 V N 1.201 120.976 119.914 -0.232 0.000 2.509 508 V HA 0.222 4.353 4.120 0.019 0.000 0.284 508 V C 0.714 176.714 176.094 -0.157 0.000 1.047 508 V CA -0.322 61.787 62.300 -0.319 0.000 0.952 508 V CB 1.536 33.045 31.823 -0.524 0.000 0.988 508 V HN 0.294 nan 8.190 nan 0.000 0.469 509 E N 3.033 123.243 120.200 0.016 0.000 2.221 509 E HA 0.495 4.856 4.350 0.019 0.000 0.268 509 E C -1.492 175.352 176.600 0.407 0.000 0.933 509 E CA -0.667 55.803 56.400 0.116 0.000 0.809 509 E CB 2.390 32.206 29.700 0.192 0.000 1.190 509 E HN 0.658 nan 8.360 nan 0.000 0.406 510 Y N 2.136 122.462 120.300 0.043 0.000 2.345 510 Y HA 0.355 4.915 4.550 0.017 0.000 0.331 510 Y C -0.175 175.728 175.900 0.005 0.000 0.959 510 Y CA -0.984 57.136 58.100 0.033 0.000 1.204 510 Y CB 0.895 39.371 38.460 0.027 0.000 1.135 510 Y HN 0.175 nan 8.280 nan 0.000 0.477 511 L N 3.537 124.824 121.223 0.107 0.000 2.334 511 L HA 0.481 4.832 4.340 0.019 0.000 0.270 511 L C -0.397 176.389 176.870 -0.139 0.000 1.018 511 L CA -1.240 53.566 54.840 -0.056 0.000 0.811 511 L CB 1.335 43.246 42.059 -0.246 0.000 1.271 511 L HN 0.448 nan 8.230 nan 0.000 0.443 512 Q N 2.255 121.946 119.800 -0.183 0.000 2.413 512 Q HA 0.374 4.725 4.340 0.019 0.000 0.258 512 Q C -1.137 174.665 176.000 -0.331 0.000 1.037 512 Q CA -0.372 55.325 55.803 -0.176 0.000 0.764 512 Q CB 2.227 30.924 28.738 -0.069 0.000 1.217 512 Q HN 0.346 nan 8.270 nan 0.000 0.490 513 V N 4.896 124.572 119.914 -0.397 0.000 2.328 513 V HA 0.291 4.422 4.120 0.019 0.000 0.278 513 V C -2.197 173.805 176.094 -0.154 0.000 1.021 513 V CA -2.030 59.960 62.300 -0.518 0.000 0.838 513 V CB 1.292 32.802 31.823 -0.522 0.000 0.999 513 V HN 0.476 nan 8.190 nan 0.000 0.447 514 P HA 0.065 nan 4.420 nan 0.000 0.264 514 P C -0.261 177.069 177.300 0.050 0.000 1.193 514 P CA 0.360 63.456 63.100 -0.005 0.000 0.763 514 P CB 0.576 32.310 31.700 0.057 0.000 0.810 515 S N 2.844 118.527 115.700 -0.028 0.000 2.532 515 S HA 0.491 4.972 4.470 0.019 0.000 0.318 515 S C 1.221 175.810 174.600 -0.018 0.000 1.083 515 S CA -0.320 57.883 58.200 0.005 0.000 1.131 515 S CB -0.083 62.998 63.200 -0.198 0.000 0.973 515 S HN 0.386 nan 8.310 nan 0.000 0.468 516 A N 3.942 126.780 122.820 0.031 0.000 1.933 516 A HA -0.034 4.297 4.320 0.019 0.000 0.218 516 A C 2.309 179.905 177.584 0.020 0.000 1.175 516 A CA 1.914 53.964 52.037 0.021 0.000 0.628 516 A CB -0.977 18.047 19.000 0.040 0.000 0.814 516 A HN 1.151 nan 8.150 nan 0.000 0.444 517 S N -0.812 114.910 115.700 0.037 0.000 2.406 517 S HA -0.025 4.456 4.470 0.019 0.000 0.228 517 S C 1.759 176.383 174.600 0.041 0.000 1.020 517 S CA 1.487 59.717 58.200 0.051 0.000 0.965 517 S CB -0.379 62.868 63.200 0.078 0.000 0.798 517 S HN 0.503 nan 8.310 nan 0.000 0.488 518 M N 0.554 120.145 119.600 -0.014 0.000 2.465 518 M HA 0.281 4.773 4.480 0.019 0.000 0.249 518 M C 1.424 177.647 176.300 -0.130 0.000 1.130 518 M CA 0.519 55.802 55.300 -0.028 0.000 1.067 518 M CB 0.286 32.807 32.600 -0.131 0.000 1.394 518 M HN 0.569 nan 8.290 nan 0.000 0.483 519 G N 3.138 111.872 108.800 -0.111 0.000 2.176 519 G HA2 -0.276 3.695 3.960 0.019 0.000 0.252 519 G HA3 -0.276 3.695 3.960 0.019 0.000 0.252 519 G C -0.001 174.779 174.900 -0.199 0.000 1.024 519 G CA 0.743 45.769 45.100 -0.122 0.000 0.755 519 G HN 0.585 nan 8.290 nan 0.000 0.507 520 R N -1.839 118.513 120.500 -0.246 0.000 2.766 520 R HA 0.674 5.025 4.340 0.019 0.000 0.270 520 R C -1.815 174.341 176.300 -0.240 0.000 1.035 520 R CA -1.164 54.774 56.100 -0.269 0.000 0.911 520 R CB 0.709 30.763 30.300 -0.409 0.000 1.243 520 R HN -0.037 nan 8.270 nan 0.000 0.460 521 D N 0.938 121.211 120.400 -0.213 0.000 2.210 521 D HA 0.350 5.001 4.640 0.019 0.000 0.249 521 D C -0.208 175.938 176.300 -0.258 0.000 1.078 521 D CA -0.213 53.670 54.000 -0.194 0.000 0.875 521 D CB 1.324 42.044 40.800 -0.132 0.000 1.175 521 D HN 0.280 nan 8.370 nan 0.000 0.440 522 I N 1.682 122.064 120.570 -0.313 0.000 2.339 522 I HA 0.161 4.342 4.170 0.019 0.000 0.290 522 I C 0.694 176.699 176.117 -0.187 0.000 0.994 522 I CA -0.694 60.381 61.300 -0.375 0.000 1.191 522 I CB 1.033 38.484 38.000 -0.915 0.000 1.343 522 I HN 0.129 nan 8.210 nan 0.000 0.458 523 K N 5.514 125.842 120.400 -0.119 0.000 2.368 523 K HA 0.435 4.766 4.320 0.019 0.000 0.282 523 K C -1.125 175.460 176.600 -0.025 0.000 1.035 523 K CA -0.129 56.105 56.287 -0.088 0.000 0.973 523 K CB 0.778 33.214 32.500 -0.107 0.000 0.957 523 K HN 0.430 nan 8.250 nan 0.000 0.474 524 V N 4.806 124.703 119.914 -0.028 0.000 2.623 524 V HA 0.171 4.302 4.120 0.019 0.000 0.304 524 V C -0.785 175.360 176.094 0.085 0.000 1.054 524 V CA -0.920 61.408 62.300 0.047 0.000 0.882 524 V CB 1.734 33.572 31.823 0.025 0.000 1.002 524 V HN 0.815 nan 8.190 nan 0.000 0.424 525 Q N 3.511 123.398 119.800 0.145 0.000 2.267 525 Q HA 0.612 4.963 4.340 0.019 0.000 0.255 525 Q C -1.313 174.917 176.000 0.383 0.000 0.923 525 Q CA -0.193 55.757 55.803 0.245 0.000 0.925 525 Q CB 2.080 30.991 28.738 0.289 0.000 1.195 525 Q HN 0.649 nan 8.270 nan 0.000 0.417 526 F N 1.707 121.732 119.950 0.124 0.000 2.578 526 F HA 0.328 4.869 4.527 0.024 0.000 0.311 526 F C -1.244 174.543 175.800 -0.022 0.000 1.094 526 F CA -0.532 57.523 58.000 0.091 0.000 0.923 526 F CB 1.960 41.005 39.000 0.076 0.000 1.230 526 F HN 0.398 nan 8.300 nan 0.000 0.450 527 Q N 3.938 123.256 119.800 -0.802 0.000 2.274 527 Q HA 0.561 4.913 4.340 0.019 0.000 0.268 527 Q C -0.536 174.919 176.000 -0.909 0.000 1.015 527 Q CA -0.744 54.705 55.803 -0.590 0.000 0.775 527 Q CB 1.938 30.544 28.738 -0.220 0.000 1.256 527 Q HN 0.995 nan 8.270 nan 0.000 0.442 528 G N 0.578 109.065 108.800 -0.521 0.000 2.535 528 G HA2 0.563 4.534 3.960 0.019 0.000 0.282 528 G HA3 0.563 4.534 3.960 0.019 0.000 0.282 528 G C 0.533 175.375 174.900 -0.097 0.000 1.350 528 G CA 0.069 45.030 45.100 -0.231 0.000 1.039 528 G HN 1.032 nan 8.290 nan 0.000 0.509 529 G N -3.042 105.746 108.800 -0.019 0.000 2.870 529 G HA2 0.493 4.464 3.960 0.019 0.000 0.216 529 G HA3 0.493 4.464 3.960 0.019 0.000 0.216 529 G C 0.320 175.208 174.900 -0.019 0.000 0.973 529 G CA 0.589 45.669 45.100 -0.032 0.000 0.807 529 G HN 2.103 nan 8.290 nan 0.000 0.573 530 G N -0.575 108.229 108.800 0.007 0.000 2.411 530 G HA2 0.639 4.610 3.960 0.019 0.000 0.295 530 G HA3 0.639 4.610 3.960 0.019 0.000 0.295 530 G C -1.938 172.960 174.900 -0.002 0.000 1.542 530 G CA 0.269 45.369 45.100 0.001 0.000 0.814 530 G HN 0.096 nan 8.290 nan 0.000 0.557 531 P HA -0.052 nan 4.420 nan 0.000 0.223 531 P C 0.043 177.192 177.300 -0.253 0.000 1.151 531 P CA 0.889 63.874 63.100 -0.193 0.000 0.787 531 P CB 0.132 31.641 31.700 -0.320 0.000 0.788 532 H N 0.175 119.280 119.070 0.059 0.000 2.479 532 H HA 0.636 5.203 4.556 0.017 0.000 0.335 532 H C 0.071 175.451 175.328 0.086 0.000 1.142 532 H CA -0.645 55.444 56.048 0.069 0.000 1.234 532 H CB 1.843 31.628 29.762 0.038 0.000 1.503 532 H HN 0.059 nan 8.280 nan 0.000 0.510 533 A N 2.033 125.012 122.820 0.266 0.000 2.479 533 A HA 0.575 4.907 4.320 0.019 0.000 0.296 533 A C -0.918 176.798 177.584 0.220 0.000 1.121 533 A CA -0.669 51.494 52.037 0.209 0.000 0.743 533 A CB 1.398 20.539 19.000 0.234 0.000 1.323 533 A HN 0.393 nan 8.150 nan 0.000 0.415 534 V N 1.568 121.529 119.914 0.079 0.000 2.347 534 V HA 0.290 4.421 4.120 0.019 0.000 0.280 534 V C -1.324 174.801 176.094 0.052 0.000 1.021 534 V CA -0.350 61.940 62.300 -0.016 0.000 0.847 534 V CB 0.591 32.220 31.823 -0.324 0.000 0.990 534 V HN 0.675 nan 8.190 nan 0.000 0.444 535 Y N 5.240 125.476 120.300 -0.106 0.000 2.452 535 Y HA 0.423 4.984 4.550 0.018 0.000 0.348 535 Y C 0.320 176.061 175.900 -0.266 0.000 0.985 535 Y CA -0.878 57.160 58.100 -0.105 0.000 1.214 535 Y CB 0.770 39.220 38.460 -0.018 0.000 1.136 535 Y HN 0.445 nan 8.280 nan 0.000 0.523 536 L N 6.102 127.198 121.223 -0.211 0.000 2.270 536 L HA 0.343 4.694 4.340 0.019 0.000 0.286 536 L C -0.408 176.384 176.870 -0.131 0.000 1.059 536 L CA -0.282 54.318 54.840 -0.401 0.000 0.839 536 L CB 0.321 41.892 42.059 -0.814 0.000 1.221 536 L HN 0.452 nan 8.230 nan 0.000 0.431 537 L N 2.438 123.600 121.223 -0.101 0.000 2.371 537 L HA 0.314 4.665 4.340 0.019 0.000 0.272 537 L C 0.425 177.398 176.870 0.172 0.000 1.124 537 L CA -0.342 54.380 54.840 -0.198 0.000 0.816 537 L CB 1.030 42.762 42.059 -0.545 0.000 1.129 537 L HN 0.512 nan 8.230 nan 0.000 0.448 538 D N 0.669 121.204 120.400 0.224 0.000 2.451 538 D HA 0.348 4.999 4.640 0.019 0.000 0.259 538 D C 0.109 176.450 176.300 0.069 0.000 1.201 538 D CA -0.066 54.065 54.000 0.218 0.000 1.028 538 D CB 1.713 42.617 40.800 0.173 0.000 1.095 538 D HN 0.577 nan 8.370 nan 0.000 0.539 539 G N -0.296 108.493 108.800 -0.019 0.000 2.532 539 G HA2 0.225 4.196 3.960 0.019 0.000 0.291 539 G HA3 0.225 4.196 3.960 0.019 0.000 0.291 539 G C 0.837 175.649 174.900 -0.147 0.000 1.349 539 G CA -0.419 44.591 45.100 -0.150 0.000 1.038 539 G HN 0.444 nan 8.290 nan 0.000 0.518 540 L N -0.697 120.438 121.223 -0.146 0.000 2.081 540 L HA -0.033 4.318 4.340 0.019 0.000 0.212 540 L C 2.408 179.211 176.870 -0.112 0.000 1.080 540 L CA 1.681 56.416 54.840 -0.175 0.000 0.754 540 L CB -0.192 41.825 42.059 -0.070 0.000 0.893 540 L HN 0.463 nan 8.230 nan 0.000 0.433 541 R N -0.066 120.426 120.500 -0.012 0.000 2.721 541 R HA 0.366 4.717 4.340 0.019 0.000 0.296 541 R C 0.432 176.739 176.300 0.011 0.000 1.174 541 R CA 0.208 56.321 56.100 0.023 0.000 1.129 541 R CB -0.311 30.042 30.300 0.089 0.000 1.316 541 R HN 0.341 nan 8.270 nan 0.000 0.571 542 A N 1.424 124.209 122.820 -0.058 0.000 2.598 542 A HA -0.098 4.233 4.320 0.019 0.000 0.239 542 A C 0.201 177.766 177.584 -0.031 0.000 1.032 542 A CA 0.550 52.551 52.037 -0.060 0.000 0.760 542 A CB 0.180 19.068 19.000 -0.188 0.000 0.946 542 A HN 0.390 nan 8.150 nan 0.000 0.512 543 Q N 0.615 120.415 119.800 0.001 0.000 2.180 543 Q HA 0.260 4.612 4.340 0.019 0.000 0.241 543 Q C -0.447 175.550 176.000 -0.005 0.000 0.970 543 Q CA -0.827 54.983 55.803 0.011 0.000 0.919 543 Q CB 0.947 29.703 28.738 0.030 0.000 1.222 543 Q HN 0.736 nan 8.270 nan 0.000 0.482 544 D N 0.128 120.521 120.400 -0.012 0.000 2.339 544 D HA -0.060 4.591 4.640 0.019 0.000 0.217 544 D C 0.460 176.688 176.300 -0.121 0.000 1.050 544 D CA 0.538 54.517 54.000 -0.035 0.000 0.856 544 D CB 0.296 41.089 40.800 -0.011 0.000 0.922 544 D HN 0.493 nan 8.370 nan 0.000 0.518 545 D N -1.100 119.197 120.400 -0.172 0.000 2.490 545 D HA -0.065 4.586 4.640 0.019 0.000 0.244 545 D C 0.049 175.903 176.300 -0.744 0.000 0.979 545 D CA 0.560 54.293 54.000 -0.446 0.000 0.924 545 D CB -0.112 40.456 40.800 -0.387 0.000 1.075 545 D HN 0.113 nan 8.370 nan 0.000 0.488 546 Y N -0.158 120.099 120.300 -0.072 0.000 2.534 546 Y HA 0.298 4.861 4.550 0.022 0.000 0.345 546 Y C 0.148 176.014 175.900 -0.056 0.000 1.031 546 Y CA -1.434 56.611 58.100 -0.091 0.000 1.022 546 Y CB 1.202 39.615 38.460 -0.077 0.000 1.292 546 Y HN -0.159 nan 8.280 nan 0.000 0.459 547 N N 0.822 119.600 118.700 0.130 0.000 2.492 547 N HA 0.001 4.752 4.740 0.019 0.000 0.260 547 N C 1.157 176.681 175.510 0.023 0.000 1.215 547 N CA 0.968 54.079 53.050 0.101 0.000 0.923 547 N CB 1.722 40.296 38.487 0.145 0.000 1.092 547 N HN 1.027 nan 8.380 nan 0.000 0.448 548 G N 2.280 111.054 108.800 -0.044 0.000 2.485 548 G HA2 -0.250 3.721 3.960 0.019 0.000 0.221 548 G HA3 -0.250 3.721 3.960 0.019 0.000 0.221 548 G C 1.090 175.470 174.900 -0.867 0.000 1.115 548 G CA 0.340 45.192 45.100 -0.413 0.000 0.751 548 G HN 0.765 nan 8.290 nan 0.000 0.567 549 W N 0.230 121.305 121.300 -0.375 0.000 2.402 549 W HA 0.101 4.770 4.660 0.014 0.000 0.286 549 W C 2.192 178.515 176.519 -0.327 0.000 1.221 549 W CA 0.842 58.005 57.345 -0.304 0.000 1.257 549 W CB 0.044 29.410 29.460 -0.156 0.000 1.120 549 W HN 0.185 nan 8.180 nan 0.000 0.551 550 D N -0.088 120.289 120.400 -0.038 0.000 2.194 550 D HA -0.100 4.551 4.640 0.019 0.000 0.204 550 D C 1.896 178.129 176.300 -0.112 0.000 0.964 550 D CA 1.132 55.124 54.000 -0.013 0.000 0.846 550 D CB -0.168 40.731 40.800 0.166 0.000 0.962 550 D HN 0.077 nan 8.370 nan 0.000 0.490 551 I N 0.309 120.748 120.570 -0.218 0.000 2.233 551 I HA -0.152 4.029 4.170 0.019 0.000 0.243 551 I C 1.548 177.470 176.117 -0.325 0.000 1.093 551 I CA 0.828 61.964 61.300 -0.273 0.000 1.380 551 I CB -0.140 37.696 38.000 -0.274 0.000 1.067 551 I HN 0.025 nan 8.210 nan 0.000 0.413 552 N N -0.051 118.331 118.700 -0.530 0.000 2.254 552 N HA 0.048 4.799 4.740 0.019 0.000 0.190 552 N C 0.491 175.868 175.510 -0.221 0.000 1.107 552 N CA 0.498 53.253 53.050 -0.492 0.000 0.869 552 N CB 0.788 38.648 38.487 -1.045 0.000 0.983 552 N HN 0.412 nan 8.380 nan 0.000 0.487 553 T N -2.204 112.273 114.554 -0.129 0.000 2.864 553 T HA 0.435 4.796 4.350 0.019 0.000 0.299 553 T C -2.978 171.753 174.700 0.052 0.000 1.166 553 T CA -1.520 60.604 62.100 0.041 0.000 1.007 553 T CB 2.684 71.692 68.868 0.233 0.000 1.219 553 T HN -0.301 nan 8.240 nan 0.000 0.506 554 P HA 0.402 nan 4.420 nan 0.000 0.236 554 P C 1.090 178.450 177.300 0.099 0.000 1.749 554 P CA -0.243 62.904 63.100 0.079 0.000 0.994 554 P CB -0.286 31.454 31.700 0.066 0.000 1.599 555 A N -0.061 122.797 122.820 0.064 0.000 1.881 555 A HA -0.256 4.075 4.320 0.019 0.000 0.219 555 A C 1.835 179.406 177.584 -0.022 0.000 1.215 555 A CA 1.754 53.769 52.037 -0.037 0.000 0.648 555 A CB -1.800 17.054 19.000 -0.244 0.000 0.832 555 A HN 0.213 nan 8.150 nan 0.000 0.455 556 F N -0.519 119.462 119.950 0.052 0.000 2.126 556 F HA -0.198 4.336 4.527 0.011 0.000 0.299 556 F C 2.540 178.396 175.800 0.095 0.000 1.096 556 F CA 1.697 59.725 58.000 0.047 0.000 1.255 556 F CB -0.151 38.859 39.000 0.017 0.000 0.997 556 F HN 0.390 nan 8.300 nan 0.000 0.479 557 E N 0.560 120.911 120.200 0.251 0.000 2.047 557 E HA -0.225 4.136 4.350 0.019 0.000 0.191 557 E C 1.926 178.638 176.600 0.186 0.000 0.987 557 E CA 1.338 57.836 56.400 0.163 0.000 0.799 557 E CB -0.066 29.686 29.700 0.087 0.000 0.752 557 E HN 0.470 nan 8.360 nan 0.000 0.449 558 E N -0.830 119.472 120.200 0.171 0.000 2.204 558 E HA -0.182 4.179 4.350 0.019 0.000 0.195 558 E C 0.986 177.616 176.600 0.050 0.000 0.990 558 E CA 0.934 57.404 56.400 0.117 0.000 0.821 558 E CB 0.036 29.822 29.700 0.143 0.000 0.750 558 E HN 0.358 nan 8.360 nan 0.000 0.477 559 Y N -1.341 118.980 120.300 0.035 0.000 2.485 559 Y HA 0.113 4.675 4.550 0.020 0.000 0.260 559 Y C -0.130 175.810 175.900 0.065 0.000 1.173 559 Y CA -0.703 57.401 58.100 0.006 0.000 1.252 559 Y CB 0.008 38.435 38.460 -0.055 0.000 1.123 559 Y HN 0.021 nan 8.280 nan 0.000 0.524 560 Y N 2.153 122.506 120.300 0.089 0.000 2.544 560 Y HA 0.057 4.604 4.550 -0.004 0.000 0.330 560 Y C 0.858 176.757 175.900 -0.001 0.000 1.136 560 Y CA -0.071 58.057 58.100 0.046 0.000 1.417 560 Y CB 0.226 38.710 38.460 0.039 0.000 1.229 560 Y HN 0.362 nan 8.280 nan 0.000 0.532 561 Q N 2.152 121.637 119.800 -0.525 0.000 2.503 561 Q HA -0.258 4.093 4.340 0.019 0.000 0.267 561 Q C 1.024 176.889 176.000 -0.225 0.000 1.030 561 Q CA 0.820 56.346 55.803 -0.463 0.000 1.041 561 Q CB -1.846 26.549 28.738 -0.573 0.000 1.406 561 Q HN 0.833 nan 8.270 nan 0.000 0.524 562 S N -1.833 113.779 115.700 -0.146 0.000 2.558 562 S HA 0.328 4.809 4.470 0.019 0.000 0.217 562 S C 1.443 175.989 174.600 -0.090 0.000 0.975 562 S CA 0.692 58.815 58.200 -0.129 0.000 0.912 562 S CB 0.895 64.010 63.200 -0.142 0.000 0.776 562 S HN 1.069 nan 8.310 nan 0.000 0.526 563 G N 0.566 109.320 108.800 -0.077 0.000 2.159 563 G HA2 -0.205 3.766 3.960 0.019 0.000 0.256 563 G HA3 -0.205 3.766 3.960 0.019 0.000 0.256 563 G C -0.205 174.691 174.900 -0.006 0.000 0.977 563 G CA 0.387 45.458 45.100 -0.050 0.000 0.652 563 G HN 0.554 nan 8.290 nan 0.000 0.531 564 L N 0.515 121.747 121.223 0.014 0.000 2.370 564 L HA 0.703 5.054 4.340 0.019 0.000 0.266 564 L C 0.317 177.202 176.870 0.026 0.000 1.002 564 L CA -0.989 53.883 54.840 0.052 0.000 0.818 564 L CB 2.251 44.367 42.059 0.096 0.000 1.325 564 L HN 0.074 nan 8.230 nan 0.000 0.418 565 S N 0.694 116.399 115.700 0.009 0.000 2.616 565 S HA 0.628 5.109 4.470 0.019 0.000 0.277 565 S C -0.428 174.102 174.600 -0.117 0.000 1.234 565 S CA -0.573 57.565 58.200 -0.104 0.000 1.028 565 S CB 1.877 65.061 63.200 -0.028 0.000 0.988 565 S HN 0.281 nan 8.310 nan 0.000 0.522 566 V N 3.195 122.973 119.914 -0.227 0.000 2.487 566 V HA 0.491 4.623 4.120 0.019 0.000 0.298 566 V C -0.623 175.425 176.094 -0.076 0.000 1.028 566 V CA -0.499 61.712 62.300 -0.148 0.000 0.860 566 V CB 1.250 33.027 31.823 -0.076 0.000 0.991 566 V HN 0.719 nan 8.190 nan 0.000 0.427 567 I N 5.467 125.999 120.570 -0.064 0.000 2.389 567 I HA 0.516 4.697 4.170 0.019 0.000 0.288 567 I C -0.337 175.763 176.117 -0.028 0.000 0.999 567 I CA -0.321 60.989 61.300 0.016 0.000 1.129 567 I CB 1.756 39.642 38.000 -0.190 0.000 1.288 567 I HN 0.434 nan 8.210 nan 0.000 0.444 568 M N 7.952 127.612 119.600 0.099 0.000 2.006 568 M HA 0.383 4.874 4.480 0.019 0.000 0.314 568 M C -2.666 173.724 176.300 0.150 0.000 0.926 568 M CA -1.583 53.770 55.300 0.089 0.000 0.906 568 M CB 1.629 34.301 32.600 0.120 0.000 1.422 568 M HN 0.113 nan 8.290 nan 0.000 0.397 569 P HA 0.208 nan 4.420 nan 0.000 0.272 569 P C -0.874 176.568 177.300 0.237 0.000 1.223 569 P CA -0.371 62.916 63.100 0.311 0.000 0.784 569 P CB 0.905 32.934 31.700 0.548 0.000 0.923 570 V N 2.075 122.122 119.914 0.222 0.000 2.555 570 V HA 0.816 4.947 4.120 0.019 0.000 0.302 570 V C 0.623 176.813 176.094 0.161 0.000 1.038 570 V CA 0.407 62.777 62.300 0.118 0.000 0.887 570 V CB 0.733 32.560 31.823 0.007 0.000 0.991 570 V HN 1.015 nan 8.190 nan 0.000 0.434 571 G N 2.817 111.647 108.800 0.050 0.000 2.549 571 G HA2 0.447 4.418 3.960 0.019 0.000 0.404 571 G HA3 0.447 4.418 3.960 0.019 0.000 0.404 571 G C 0.492 175.244 174.900 -0.248 0.000 1.292 571 G CA -0.216 44.910 45.100 0.044 0.000 0.935 571 G HN 2.235 nan 8.290 nan 0.000 0.512 572 G N -1.220 107.447 108.800 -0.222 0.000 2.140 572 G HA2 0.081 4.052 3.960 0.019 0.000 0.211 572 G HA3 0.081 4.052 3.960 0.019 0.000 0.211 572 G C 0.413 174.816 174.900 -0.828 0.000 1.013 572 G CA 1.328 45.884 45.100 -0.908 0.000 0.705 572 G HN 1.646 nan 8.290 nan 0.000 0.508 573 Q N 0.175 119.731 119.800 -0.408 0.000 2.269 573 Q HA 0.354 4.705 4.340 0.019 0.000 0.300 573 Q C 1.268 176.888 176.000 -0.633 0.000 1.070 573 Q CA 1.002 56.579 55.803 -0.377 0.000 0.957 573 Q CB -0.030 28.637 28.738 -0.118 0.000 1.131 573 Q HN 0.925 nan 8.270 nan 0.000 0.377 574 S N 1.357 116.760 115.700 -0.495 0.000 3.445 574 S HA -0.243 4.238 4.470 0.019 0.000 0.319 574 S C 0.868 175.314 174.600 -0.256 0.000 1.209 574 S CA 1.014 58.995 58.200 -0.365 0.000 0.934 574 S CB -1.666 61.397 63.200 -0.228 0.000 0.999 574 S HN 0.927 nan 8.310 nan 0.000 0.582 575 S N -0.104 115.228 115.700 -0.615 0.000 2.470 575 S HA 0.188 4.669 4.470 0.019 0.000 0.225 575 S C 0.879 175.441 174.600 -0.064 0.000 1.006 575 S CA 0.720 58.582 58.200 -0.564 0.000 0.934 575 S CB -0.564 61.678 63.200 -1.598 0.000 0.778 575 S HN 0.737 nan 8.310 nan 0.000 0.517 576 F N -0.291 119.413 119.950 -0.411 0.000 3.006 576 F HA -0.278 4.261 4.527 0.020 0.000 0.289 576 F C 0.178 175.974 175.800 -0.006 0.000 0.772 576 F CA 0.582 58.472 58.000 -0.183 0.000 1.162 576 F CB -2.692 36.155 39.000 -0.256 0.000 1.382 576 F HN 0.281 nan 8.300 nan 0.000 0.406 577 Y N -1.484 118.741 120.300 -0.125 0.000 3.396 577 Y HA -0.330 4.232 4.550 0.019 0.000 0.214 577 Y C 1.015 177.080 175.900 0.275 0.000 1.203 577 Y CA 1.244 59.336 58.100 -0.014 0.000 1.401 577 Y CB -1.648 36.793 38.460 -0.031 0.000 1.409 577 Y HN 0.406 nan 8.280 nan 0.000 0.594 578 T N -0.916 113.889 114.554 0.419 0.000 2.927 578 T HA 0.466 4.827 4.350 0.019 0.000 0.286 578 T C -0.508 174.497 174.700 0.507 0.000 1.040 578 T CA -0.809 61.562 62.100 0.452 0.000 1.010 578 T CB 1.173 70.316 68.868 0.458 0.000 1.177 578 T HN 0.026 nan 8.240 nan 0.000 0.546 579 D N 1.731 122.369 120.400 0.396 0.000 2.313 579 D HA 0.323 4.974 4.640 0.019 0.000 0.239 579 D C -0.711 175.800 176.300 0.353 0.000 1.142 579 D CA -0.076 54.143 54.000 0.364 0.000 0.847 579 D CB 0.316 41.258 40.800 0.237 0.000 1.082 579 D HN 0.336 nan 8.370 nan 0.000 0.480 580 W N 1.851 123.199 121.300 0.079 0.000 2.215 580 W HA 0.121 4.792 4.660 0.018 0.000 0.342 580 W C 1.161 177.705 176.519 0.042 0.000 1.237 580 W CA -0.572 56.777 57.345 0.006 0.000 1.283 580 W CB -0.043 29.464 29.460 0.078 0.000 1.131 580 W HN 0.481 nan 8.180 nan 0.000 0.606 581 Y N 0.318 120.778 120.300 0.266 0.000 2.314 581 Y HA -0.103 4.458 4.550 0.019 0.000 0.293 581 Y C 1.109 177.122 175.900 0.188 0.000 1.129 581 Y CA 1.344 59.555 58.100 0.185 0.000 1.201 581 Y CB -0.080 38.454 38.460 0.123 0.000 0.999 581 Y HN 0.354 nan 8.280 nan 0.000 0.541 582 Q N -2.179 117.857 119.800 0.394 0.000 2.738 582 Q HA 0.411 4.763 4.340 0.019 0.000 0.301 582 Q C -3.217 172.921 176.000 0.231 0.000 0.901 582 Q CA -2.397 53.561 55.803 0.259 0.000 0.756 582 Q CB 2.001 30.858 28.738 0.198 0.000 1.463 582 Q HN -0.267 nan 8.270 nan 0.000 0.432 583 P HA -0.034 nan 4.420 nan 0.000 0.267 583 P C -0.509 176.813 177.300 0.036 0.000 1.200 583 P CA 0.083 63.142 63.100 -0.069 0.000 0.772 583 P CB 0.655 32.297 31.700 -0.095 0.000 0.855 584 S N 2.617 118.288 115.700 -0.049 0.000 2.506 584 S HA -0.022 4.459 4.470 0.019 0.000 0.291 584 S C 0.231 174.841 174.600 0.018 0.000 1.230 584 S CA -0.318 57.952 58.200 0.117 0.000 1.107 584 S CB -0.732 62.479 63.200 0.018 0.000 0.942 584 S HN 0.165 nan 8.310 nan 0.000 0.502 585 Q N 3.746 123.592 119.800 0.077 0.000 2.641 585 Q HA 0.197 4.548 4.340 0.019 0.000 0.225 585 Q C 0.903 176.910 176.000 0.013 0.000 1.309 585 Q CA 0.114 55.937 55.803 0.032 0.000 0.935 585 Q CB 0.122 28.893 28.738 0.054 0.000 1.557 585 Q HN 0.949 nan 8.270 nan 0.000 0.563 586 S N 0.394 116.073 115.700 -0.035 0.000 2.338 586 S HA -0.104 4.377 4.470 0.019 0.000 0.144 586 S C 0.546 175.088 174.600 -0.096 0.000 0.669 586 S CA 0.149 58.321 58.200 -0.047 0.000 1.465 586 S CB -0.528 62.658 63.200 -0.024 0.000 0.950 586 S HN 0.451 nan 8.310 nan 0.000 0.294 587 N N 2.188 120.784 118.700 -0.173 0.000 2.234 587 N HA 0.473 5.224 4.740 0.019 0.000 0.227 587 N C 1.148 176.551 175.510 -0.179 0.000 1.151 587 N CA 0.520 53.445 53.050 -0.208 0.000 0.865 587 N CB 0.379 38.646 38.487 -0.367 0.000 1.066 587 N HN 1.297 nan 8.380 nan 0.000 0.515 588 G N 0.254 108.971 108.800 -0.138 0.000 2.153 588 G HA2 -0.397 3.574 3.960 0.019 0.000 0.252 588 G HA3 -0.397 3.574 3.960 0.019 0.000 0.252 588 G C -0.221 174.601 174.900 -0.130 0.000 0.994 588 G CA 0.345 45.381 45.100 -0.107 0.000 0.698 588 G HN 0.730 nan 8.290 nan 0.000 0.521 589 Q N 0.373 120.048 119.800 -0.209 0.000 2.263 589 Q HA 0.151 4.502 4.340 0.019 0.000 0.289 589 Q C 1.486 177.380 176.000 -0.177 0.000 1.061 589 Q CA 0.862 56.504 55.803 -0.267 0.000 0.927 589 Q CB -0.070 28.382 28.738 -0.478 0.000 1.154 589 Q HN 0.761 nan 8.270 nan 0.000 0.378 590 N N 3.538 122.204 118.700 -0.057 0.000 2.276 590 N HA 0.087 4.838 4.740 0.019 0.000 0.212 590 N C -0.995 174.579 175.510 0.107 0.000 1.127 590 N CA -0.369 52.694 53.050 0.021 0.000 0.834 590 N CB 0.214 38.728 38.487 0.045 0.000 1.014 590 N HN 0.543 nan 8.380 nan 0.000 0.491 591 Y N -2.848 117.372 120.300 -0.133 0.000 2.656 591 Y HA 0.469 5.030 4.550 0.018 0.000 0.334 591 Y C -1.391 174.413 175.900 -0.161 0.000 1.179 591 Y CA -1.325 56.702 58.100 -0.121 0.000 1.050 591 Y CB 0.816 39.200 38.460 -0.127 0.000 1.308 591 Y HN -0.244 nan 8.280 nan 0.000 0.456 592 T N 2.507 117.013 114.554 -0.079 0.000 2.767 592 T HA 0.287 4.648 4.350 0.019 0.000 0.288 592 T C -0.999 173.664 174.700 -0.061 0.000 0.963 592 T CA -0.348 61.675 62.100 -0.127 0.000 1.019 592 T CB -0.011 68.904 68.868 0.079 0.000 0.923 592 T HN 0.433 nan 8.240 nan 0.000 0.468 593 Y N 2.863 122.953 120.300 -0.350 0.000 2.620 593 Y HA 0.155 4.716 4.550 0.019 0.000 0.330 593 Y C 1.318 177.242 175.900 0.039 0.000 1.186 593 Y CA -0.054 57.910 58.100 -0.227 0.000 1.467 593 Y CB 0.454 38.533 38.460 -0.634 0.000 1.262 593 Y HN 0.358 nan 8.280 nan 0.000 0.550 594 K N 3.926 124.461 120.400 0.224 0.000 3.309 594 K HA 0.041 4.372 4.320 0.019 0.000 0.187 594 K C 0.075 176.782 176.600 0.177 0.000 1.085 594 K CA -0.237 56.175 56.287 0.208 0.000 0.867 594 K CB -0.175 32.412 32.500 0.146 0.000 0.846 594 K HN 0.817 nan 8.250 nan 0.000 0.522 595 W N 1.338 122.760 121.300 0.203 0.000 2.425 595 W HA -0.071 4.600 4.660 0.018 0.000 0.277 595 W C 2.064 178.771 176.519 0.313 0.000 1.231 595 W CA 1.064 58.562 57.345 0.255 0.000 1.248 595 W CB 0.304 29.859 29.460 0.158 0.000 1.117 595 W HN 0.474 nan 8.180 nan 0.000 0.568 596 E N -0.395 120.076 120.200 0.453 0.000 2.072 596 E HA -0.182 4.179 4.350 0.019 0.000 0.191 596 E C 1.895 178.619 176.600 0.207 0.000 0.985 596 E CA 1.935 58.527 56.400 0.320 0.000 0.801 596 E CB -0.192 29.680 29.700 0.286 0.000 0.750 596 E HN 0.042 nan 8.360 nan 0.000 0.452 597 T N 0.554 115.233 114.554 0.209 0.000 2.746 597 T HA -0.158 4.203 4.350 0.019 0.000 0.267 597 T C 1.353 176.136 174.700 0.139 0.000 1.039 597 T CA 1.263 63.451 62.100 0.147 0.000 1.142 597 T CB -0.420 68.538 68.868 0.149 0.000 0.866 597 T HN 0.255 nan 8.240 nan 0.000 0.444 598 F N 1.591 121.558 119.950 0.028 0.000 2.134 598 F HA 0.039 4.577 4.527 0.018 0.000 0.299 598 F C 1.826 177.676 175.800 0.083 0.000 1.097 598 F CA 1.117 59.104 58.000 -0.022 0.000 1.264 598 F CB -0.383 38.486 39.000 -0.219 0.000 1.001 598 F HN 0.048 nan 8.300 nan 0.000 0.479 599 L N -0.307 121.025 121.223 0.181 0.000 2.291 599 L HA -0.092 4.259 4.340 0.019 0.000 0.214 599 L C 2.087 179.011 176.870 0.089 0.000 1.120 599 L CA 1.553 56.503 54.840 0.183 0.000 0.799 599 L CB -0.824 41.474 42.059 0.397 0.000 0.925 599 L HN 0.351 nan 8.230 nan 0.000 0.446 600 T N -5.001 109.519 114.554 -0.057 0.000 3.023 600 T HA 0.201 4.562 4.350 0.019 0.000 0.253 600 T C 1.595 176.223 174.700 -0.119 0.000 1.038 600 T CA -0.183 61.792 62.100 -0.208 0.000 0.962 600 T CB 0.553 69.022 68.868 -0.664 0.000 1.018 600 T HN 0.084 nan 8.240 nan 0.000 0.521 601 R N 0.687 121.143 120.500 -0.075 0.000 3.275 601 R HA 0.403 4.754 4.340 0.019 0.000 0.154 601 R C 2.204 178.472 176.300 -0.053 0.000 0.843 601 R CA 0.565 56.644 56.100 -0.034 0.000 1.027 601 R CB -0.059 30.250 30.300 0.014 0.000 1.423 601 R HN 0.290 nan 8.270 nan 0.000 0.530 602 E N 0.799 120.947 120.200 -0.087 0.000 2.028 602 E HA -0.178 4.183 4.350 0.019 0.000 0.191 602 E C 1.851 178.326 176.600 -0.208 0.000 0.988 602 E CA 1.511 57.855 56.400 -0.094 0.000 0.799 602 E CB -0.061 29.635 29.700 -0.006 0.000 0.755 602 E HN 0.160 nan 8.360 nan 0.000 0.447 603 M N 1.166 120.417 119.600 -0.583 0.000 2.099 603 M HA -0.065 4.426 4.480 0.019 0.000 0.262 603 M C -0.911 175.300 176.300 -0.148 0.000 1.067 603 M CA 1.413 56.387 55.300 -0.544 0.000 1.124 603 M CB -0.661 31.373 32.600 -0.943 0.000 1.353 603 M HN -0.040 nan 8.290 nan 0.000 0.410 604 P HA -0.114 nan 4.420 nan 0.000 0.216 604 P C 1.009 178.326 177.300 0.028 0.000 1.150 604 P CA 2.215 65.330 63.100 0.024 0.000 0.837 604 P CB -0.307 31.417 31.700 0.040 0.000 0.786 605 A N -0.753 122.077 122.820 0.017 0.000 1.877 605 A HA -0.177 4.154 4.320 0.019 0.000 0.216 605 A C 2.288 179.903 177.584 0.051 0.000 1.186 605 A CA 1.555 53.606 52.037 0.024 0.000 0.620 605 A CB -1.996 17.018 19.000 0.023 0.000 0.822 605 A HN 0.239 nan 8.150 nan 0.000 0.443 606 W N 0.443 121.681 121.300 -0.104 0.000 2.355 606 W HA -0.141 4.529 4.660 0.017 0.000 0.309 606 W C 1.837 178.278 176.519 -0.129 0.000 1.206 606 W CA 1.852 59.135 57.345 -0.104 0.000 1.284 606 W CB -0.159 29.239 29.460 -0.104 0.000 1.145 606 W HN 0.258 nan 8.180 nan 0.000 0.502 607 L N 0.109 121.504 121.223 0.286 0.000 2.201 607 L HA -0.208 4.143 4.340 0.019 0.000 0.212 607 L C 2.585 179.439 176.870 -0.027 0.000 1.105 607 L CA 1.535 56.446 54.840 0.118 0.000 0.775 607 L CB -0.881 41.200 42.059 0.037 0.000 0.913 607 L HN 0.179 nan 8.230 nan 0.000 0.440 608 Q N 0.215 119.999 119.800 -0.026 0.000 2.049 608 Q HA -0.171 4.180 4.340 0.019 0.000 0.198 608 Q C 2.333 178.270 176.000 -0.105 0.000 0.971 608 Q CA 1.517 57.290 55.803 -0.050 0.000 0.833 608 Q CB -0.020 28.700 28.738 -0.030 0.000 0.896 608 Q HN 0.453 nan 8.270 nan 0.000 0.434 609 A N 1.412 124.141 122.820 -0.153 0.000 1.858 609 A HA -0.199 4.132 4.320 0.019 0.000 0.216 609 A C 1.812 179.236 177.584 -0.266 0.000 1.190 609 A CA 1.762 53.676 52.037 -0.205 0.000 0.617 609 A CB -0.629 18.221 19.000 -0.248 0.000 0.827 609 A HN 0.504 nan 8.150 nan 0.000 0.443 610 N N -0.884 117.569 118.700 -0.412 0.000 2.368 610 N HA -0.013 4.738 4.740 0.019 0.000 0.176 610 N C 1.129 176.481 175.510 -0.263 0.000 1.021 610 N CA 0.885 53.668 53.050 -0.444 0.000 0.888 610 N CB 0.028 37.983 38.487 -0.886 0.000 0.995 610 N HN 0.390 nan 8.380 nan 0.000 0.437 611 K N -0.519 119.760 120.400 -0.202 0.000 2.391 611 K HA 0.205 4.536 4.320 0.019 0.000 0.197 611 K C 0.796 177.370 176.600 -0.044 0.000 1.087 611 K CA 0.393 56.614 56.287 -0.110 0.000 1.012 611 K CB 1.202 33.597 32.500 -0.175 0.000 0.925 611 K HN 0.182 nan 8.250 nan 0.000 0.547 612 G N 1.890 110.654 108.800 -0.060 0.000 2.141 612 G HA2 -0.225 3.746 3.960 0.019 0.000 0.242 612 G HA3 -0.225 3.746 3.960 0.019 0.000 0.242 612 G C 0.129 175.019 174.900 -0.016 0.000 0.982 612 G CA 0.166 45.243 45.100 -0.038 0.000 0.662 612 G HN 0.081 nan 8.290 nan 0.000 0.527 613 V N 1.264 121.184 119.914 0.011 0.000 2.555 613 V HA 0.502 4.633 4.120 0.019 0.000 0.286 613 V C 1.333 177.438 176.094 0.017 0.000 1.044 613 V CA 0.563 62.892 62.300 0.049 0.000 1.026 613 V CB 1.548 33.448 31.823 0.128 0.000 0.981 613 V HN 0.606 nan 8.190 nan 0.000 0.480 614 S N 6.369 122.057 115.700 -0.019 0.000 2.533 614 S HA 0.198 4.679 4.470 0.019 0.000 0.282 614 S C -1.410 173.225 174.600 0.058 0.000 1.304 614 S CA -0.939 57.256 58.200 -0.008 0.000 1.063 614 S CB 0.994 64.151 63.200 -0.072 0.000 0.881 614 S HN 0.633 nan 8.310 nan 0.000 0.493 615 P HA 0.094 nan 4.420 nan 0.000 0.229 615 P C 0.167 177.443 177.300 -0.040 0.000 1.160 615 P CA 0.532 63.637 63.100 0.008 0.000 0.777 615 P CB 0.034 31.731 31.700 -0.004 0.000 0.814 616 T N -5.524 109.037 114.554 0.011 0.000 2.930 616 T HA 0.588 4.949 4.350 0.019 0.000 0.290 616 T C 0.691 175.442 174.700 0.084 0.000 1.052 616 T CA -0.309 61.788 62.100 -0.005 0.000 1.017 616 T CB 1.383 70.262 68.868 0.019 0.000 1.137 616 T HN 0.109 nan 8.240 nan 0.000 0.511 617 G N 1.771 110.569 108.800 -0.002 0.000 2.256 617 G HA2 -0.186 3.785 3.960 0.019 0.000 0.272 617 G HA3 -0.186 3.785 3.960 0.019 0.000 0.272 617 G C -0.190 174.682 174.900 -0.047 0.000 1.076 617 G CA -0.249 44.806 45.100 -0.076 0.000 0.882 617 G HN 0.923 nan 8.290 nan 0.000 0.497 618 N N -0.381 118.328 118.700 0.014 0.000 2.592 618 N HA 0.820 5.572 4.740 0.019 0.000 0.292 618 N C -0.038 175.595 175.510 0.204 0.000 1.260 618 N CA 0.105 53.223 53.050 0.114 0.000 0.910 618 N CB 1.828 40.382 38.487 0.113 0.000 1.257 618 N HN 0.784 nan 8.380 nan 0.000 0.569 619 A N -0.292 122.655 122.820 0.212 0.000 2.355 619 A HA 0.761 5.092 4.320 0.019 0.000 0.317 619 A C -0.994 176.635 177.584 0.074 0.000 1.094 619 A CA -0.683 51.457 52.037 0.171 0.000 0.764 619 A CB 1.053 19.993 19.000 -0.100 0.000 1.230 619 A HN 0.634 nan 8.150 nan 0.000 0.448 620 A N 1.982 124.737 122.820 -0.108 0.000 2.273 620 A HA 0.628 4.959 4.320 0.019 0.000 0.315 620 A C -0.784 176.672 177.584 -0.214 0.000 1.256 620 A CA -0.392 51.404 52.037 -0.401 0.000 0.851 620 A CB 0.546 18.938 19.000 -1.012 0.000 1.172 620 A HN 1.073 nan 8.150 nan 0.000 0.508 621 V N 2.905 122.695 119.914 -0.206 0.000 2.378 621 V HA 0.705 4.836 4.120 0.019 0.000 0.288 621 V C 0.721 176.725 176.094 -0.149 0.000 1.016 621 V CA 0.032 62.220 62.300 -0.187 0.000 0.840 621 V CB 1.383 33.019 31.823 -0.311 0.000 0.994 621 V HN 1.094 nan 8.190 nan 0.000 0.431 622 G N 5.080 113.816 108.800 -0.106 0.000 2.537 622 G HA2 0.834 4.805 3.960 0.019 0.000 0.308 622 G HA3 0.834 4.805 3.960 0.019 0.000 0.308 622 G C -1.269 173.548 174.900 -0.137 0.000 1.237 622 G CA -0.631 44.412 45.100 -0.095 0.000 0.968 622 G HN 0.654 nan 8.290 nan 0.000 0.481 623 L N -0.794 120.253 121.223 -0.293 0.000 2.393 623 L HA 0.845 5.197 4.340 0.019 0.000 0.260 623 L C 0.561 177.019 176.870 -0.686 0.000 1.002 623 L CA -0.538 53.880 54.840 -0.704 0.000 0.818 623 L CB 0.434 41.647 42.059 -1.409 0.000 1.369 623 L HN 1.053 nan 8.230 nan 0.000 0.412 624 S N 1.488 116.791 115.700 -0.662 0.000 4.112 624 S HA -0.385 4.097 4.470 0.019 0.000 0.602 624 S C 1.420 176.034 174.600 0.023 0.000 1.939 624 S CA 2.508 60.577 58.200 -0.218 0.000 4.230 624 S CB -1.151 61.923 63.200 -0.210 0.000 0.245 624 S HN 1.093 nan 8.310 nan 0.000 0.530 625 M N 1.438 121.073 119.600 0.059 0.000 2.108 625 M HA -0.167 4.324 4.480 0.019 0.000 0.257 625 M C 1.781 178.002 176.300 -0.131 0.000 1.071 625 M CA 3.219 58.437 55.300 -0.137 0.000 1.093 625 M CB -0.461 31.816 32.600 -0.540 0.000 1.345 625 M HN 0.730 nan 8.290 nan 0.000 0.403 626 S N -1.155 114.479 115.700 -0.110 0.000 2.575 626 S HA 0.192 4.673 4.470 0.019 0.000 0.215 626 S C 1.736 176.305 174.600 -0.053 0.000 0.966 626 S CA 0.100 58.290 58.200 -0.017 0.000 0.911 626 S CB -0.445 62.760 63.200 0.010 0.000 0.780 626 S HN 0.626 nan 8.310 nan 0.000 0.514 627 G N 2.295 111.038 108.800 -0.094 0.000 2.459 627 G HA2 0.004 3.975 3.960 0.019 0.000 0.217 627 G HA3 0.004 3.975 3.960 0.019 0.000 0.217 627 G C 1.371 176.226 174.900 -0.075 0.000 1.183 627 G CA 0.617 45.647 45.100 -0.118 0.000 0.776 627 G HN 0.612 nan 8.290 nan 0.000 0.552 628 G N 0.336 109.132 108.800 -0.006 0.000 2.422 628 G HA2 -0.075 3.896 3.960 0.019 0.000 0.218 628 G HA3 -0.075 3.896 3.960 0.019 0.000 0.218 628 G C 2.109 177.063 174.900 0.090 0.000 1.140 628 G CA 1.360 46.478 45.100 0.031 0.000 0.775 628 G HN 0.418 nan 8.290 nan 0.000 0.545 629 S N 1.191 116.974 115.700 0.138 0.000 2.359 629 S HA -0.081 4.400 4.470 0.019 0.000 0.224 629 S C 2.811 177.431 174.600 0.032 0.000 1.035 629 S CA 1.263 59.559 58.200 0.160 0.000 1.018 629 S CB -0.434 62.889 63.200 0.205 0.000 0.876 629 S HN 0.584 nan 8.310 nan 0.000 0.448 630 A N 1.511 124.287 122.820 -0.072 0.000 1.908 630 A HA -0.052 4.279 4.320 0.019 0.000 0.218 630 A C 2.131 179.640 177.584 -0.125 0.000 1.181 630 A CA 1.263 53.189 52.037 -0.186 0.000 0.627 630 A CB -0.782 18.102 19.000 -0.193 0.000 0.818 630 A HN 0.461 nan 8.150 nan 0.000 0.445 631 L N -0.440 120.750 121.223 -0.056 0.000 2.046 631 L HA -0.170 4.181 4.340 0.019 0.000 0.208 631 L C 2.380 179.287 176.870 0.060 0.000 1.077 631 L CA 0.776 55.609 54.840 -0.011 0.000 0.747 631 L CB -0.518 41.526 42.059 -0.024 0.000 0.896 631 L HN 0.315 nan 8.230 nan 0.000 0.432 632 I N -0.115 120.522 120.570 0.112 0.000 2.315 632 I HA -0.251 3.930 4.170 0.019 0.000 0.248 632 I C 2.504 178.813 176.117 0.320 0.000 1.117 632 I CA 1.491 62.926 61.300 0.225 0.000 1.404 632 I CB -0.820 37.342 38.000 0.270 0.000 1.071 632 I HN 0.264 nan 8.210 nan 0.000 0.419 633 L N 0.661 122.022 121.223 0.230 0.000 2.017 633 L HA -0.192 4.159 4.340 0.019 0.000 0.208 633 L C 2.789 179.918 176.870 0.431 0.000 1.073 633 L CA 1.505 56.547 54.840 0.337 0.000 0.745 633 L CB -0.655 41.352 42.059 -0.087 0.000 0.894 633 L HN 0.181 nan 8.230 nan 0.000 0.432 634 A N -0.182 122.757 122.820 0.199 0.000 1.933 634 A HA -0.168 4.163 4.320 0.019 0.000 0.218 634 A C 2.517 180.185 177.584 0.140 0.000 1.175 634 A CA 1.660 53.831 52.037 0.225 0.000 0.628 634 A CB -0.692 18.370 19.000 0.104 0.000 0.814 634 A HN 0.419 nan 8.150 nan 0.000 0.444 635 A N -1.431 121.418 122.820 0.048 0.000 1.908 635 A HA -0.098 4.233 4.320 0.019 0.000 0.218 635 A C 2.007 179.386 177.584 -0.342 0.000 1.181 635 A CA 1.675 53.605 52.037 -0.178 0.000 0.627 635 A CB -0.679 18.131 19.000 -0.316 0.000 0.818 635 A HN 0.639 nan 8.150 nan 0.000 0.445 636 Y N -3.487 116.815 120.300 0.002 0.000 2.497 636 Y HA 0.171 4.732 4.550 0.018 0.000 0.265 636 Y C 0.071 175.643 175.900 -0.546 0.000 1.111 636 Y CA 0.205 58.143 58.100 -0.271 0.000 1.288 636 Y CB 0.324 38.561 38.460 -0.371 0.000 1.082 636 Y HN 0.342 nan 8.280 nan 0.000 0.536 637 Y N 0.397 120.841 120.300 0.239 0.000 2.495 637 Y HA 0.298 4.860 4.550 0.019 0.000 0.362 637 Y C -1.916 174.053 175.900 0.116 0.000 0.956 637 Y CA -3.016 55.184 58.100 0.166 0.000 1.127 637 Y CB 0.265 38.839 38.460 0.189 0.000 1.173 637 Y HN -0.057 nan 8.280 nan 0.000 0.639 638 P HA -0.206 nan 4.420 nan 0.000 0.218 638 P C 0.809 178.150 177.300 0.068 0.000 1.148 638 P CA 1.592 64.753 63.100 0.102 0.000 0.822 638 P CB 0.566 32.294 31.700 0.046 0.000 0.784 639 Q N -0.189 119.639 119.800 0.046 0.000 2.119 639 Q HA -0.170 4.181 4.340 0.019 0.000 0.201 639 Q C 2.543 178.511 176.000 -0.053 0.000 0.972 639 Q CA 1.268 57.078 55.803 0.011 0.000 0.847 639 Q CB -0.341 28.408 28.738 0.019 0.000 0.903 639 Q HN 0.383 nan 8.270 nan 0.000 0.433 640 Q N -0.205 119.515 119.800 -0.133 0.000 2.137 640 Q HA -0.064 4.287 4.340 0.019 0.000 0.198 640 Q C -0.372 175.235 176.000 -0.654 0.000 0.960 640 Q CA 0.737 56.263 55.803 -0.461 0.000 0.847 640 Q CB 0.424 28.728 28.738 -0.724 0.000 0.915 640 Q HN 0.190 nan 8.270 nan 0.000 0.448 641 F N 1.274 121.233 119.950 0.016 0.000 2.449 641 F HA 0.361 4.899 4.527 0.017 0.000 0.344 641 F C -1.953 173.868 175.800 0.034 0.000 1.180 641 F CA -2.624 55.373 58.000 -0.005 0.000 1.209 641 F CB 1.675 40.660 39.000 -0.026 0.000 1.440 641 F HN 0.082 nan 8.300 nan 0.000 0.526 642 P HA -0.112 nan 4.420 nan 0.000 0.237 642 P C -0.354 177.045 177.300 0.164 0.000 1.178 642 P CA 0.968 64.147 63.100 0.131 0.000 0.766 642 P CB 0.364 32.112 31.700 0.081 0.000 0.876 643 Y N 0.783 121.135 120.300 0.086 0.000 2.442 643 Y HA 0.588 5.151 4.550 0.021 0.000 0.344 643 Y C -1.327 174.587 175.900 0.024 0.000 0.976 643 Y CA -1.319 56.811 58.100 0.051 0.000 1.040 643 Y CB 1.943 40.420 38.460 0.029 0.000 1.228 643 Y HN -0.073 nan 8.280 nan 0.000 0.451 644 A N 3.575 126.367 122.820 -0.047 0.000 2.488 644 A HA 0.911 5.242 4.320 0.019 0.000 0.298 644 A C -1.806 175.749 177.584 -0.050 0.000 1.044 644 A CA -0.184 51.850 52.037 -0.005 0.000 0.693 644 A CB 0.930 19.887 19.000 -0.071 0.000 1.272 644 A HN 1.239 nan 8.150 nan 0.000 0.402 645 A N 0.876 123.718 122.820 0.037 0.000 2.355 645 A HA 0.851 5.182 4.320 0.019 0.000 0.317 645 A C -0.251 177.336 177.584 0.004 0.000 1.094 645 A CA -0.276 51.805 52.037 0.073 0.000 0.764 645 A CB 1.475 20.525 19.000 0.084 0.000 1.230 645 A HN 1.655 nan 8.150 nan 0.000 0.448 646 S N 2.142 117.854 115.700 0.021 0.000 2.596 646 S HA 0.632 5.113 4.470 0.019 0.000 0.318 646 S C -1.049 173.591 174.600 0.067 0.000 1.097 646 S CA -0.504 57.673 58.200 -0.038 0.000 1.080 646 S CB 0.014 63.126 63.200 -0.147 0.000 0.991 646 S HN 0.572 nan 8.310 nan 0.000 0.471 647 L N 4.236 125.477 121.223 0.029 0.000 2.295 647 L HA 0.461 4.812 4.340 0.019 0.000 0.281 647 L C 0.424 177.314 176.870 0.033 0.000 1.018 647 L CA -0.739 54.205 54.840 0.174 0.000 0.841 647 L CB 1.229 43.337 42.059 0.082 0.000 1.218 647 L HN 0.849 nan 8.230 nan 0.000 0.424 648 S N 1.036 116.853 115.700 0.195 0.000 3.682 648 S HA -0.154 4.327 4.470 0.019 0.000 0.354 648 S C 0.662 175.109 174.600 -0.254 0.000 1.034 648 S CA 0.561 58.805 58.200 0.073 0.000 1.084 648 S CB -1.298 62.144 63.200 0.404 0.000 0.903 648 S HN 0.990 nan 8.310 nan 0.000 0.470 649 G N -0.517 108.100 108.800 -0.304 0.000 2.562 649 G HA2 0.592 4.563 3.960 0.019 0.000 0.275 649 G HA3 0.592 4.563 3.960 0.019 0.000 0.275 649 G C -0.515 173.997 174.900 -0.647 0.000 1.196 649 G CA -0.787 44.060 45.100 -0.422 0.000 0.908 649 G HN 0.257 nan 8.290 nan 0.000 0.524 650 F N 0.614 120.491 119.950 -0.122 0.000 2.291 650 F HA 0.310 4.849 4.527 0.019 0.000 0.368 650 F C 1.036 176.674 175.800 -0.270 0.000 1.085 650 F CA -0.545 57.264 58.000 -0.318 0.000 1.165 650 F CB 1.314 40.126 39.000 -0.313 0.000 1.429 650 F HN 0.122 nan 8.300 nan 0.000 0.503 651 L N 1.950 123.059 121.223 -0.190 0.000 2.627 651 L HA 0.163 4.514 4.340 0.019 0.000 0.232 651 L C 0.593 177.466 176.870 0.006 0.000 1.150 651 L CA 0.449 55.228 54.840 -0.101 0.000 0.917 651 L CB -0.400 41.535 42.059 -0.207 0.000 1.104 651 L HN 0.633 nan 8.230 nan 0.000 0.445 652 N N 0.195 118.826 118.700 -0.115 0.000 2.651 652 N HA 0.127 4.878 4.740 0.019 0.000 0.277 652 N C -1.891 173.609 175.510 -0.016 0.000 1.787 652 N CA -0.783 52.267 53.050 -0.001 0.000 0.818 652 N CB 1.123 39.656 38.487 0.078 0.000 1.316 652 N HN -0.117 nan 8.380 nan 0.000 0.503 653 P HA -0.161 nan 4.420 nan 0.000 0.218 653 P C 1.054 178.622 177.300 0.446 0.000 1.146 653 P CA 1.323 64.590 63.100 0.278 0.000 0.813 653 P CB 0.226 32.128 31.700 0.337 0.000 0.778 654 S N -2.540 113.360 115.700 0.335 0.000 2.548 654 S HA 0.055 4.536 4.470 0.019 0.000 0.215 654 S C 0.924 175.635 174.600 0.186 0.000 0.976 654 S CA -0.233 58.128 58.200 0.268 0.000 0.908 654 S CB -0.367 62.972 63.200 0.232 0.000 0.781 654 S HN -0.003 nan 8.310 nan 0.000 0.519 655 E N 1.537 121.906 120.200 0.282 0.000 2.249 655 E HA 0.462 4.823 4.350 0.019 0.000 0.280 655 E C 1.218 178.000 176.600 0.304 0.000 1.016 655 E CA 0.566 57.130 56.400 0.274 0.000 0.830 655 E CB 1.240 31.113 29.700 0.289 0.000 1.081 655 E HN 0.351 nan 8.360 nan 0.000 0.395 656 G N 4.633 113.541 108.800 0.180 0.000 2.660 656 G HA2 -0.345 3.626 3.960 0.019 0.000 0.321 656 G HA3 -0.345 3.626 3.960 0.019 0.000 0.321 656 G C 0.616 175.660 174.900 0.240 0.000 1.246 656 G CA 0.675 45.885 45.100 0.182 0.000 1.000 656 G HN 0.695 nan 8.290 nan 0.000 0.550 657 W N 0.895 122.081 121.300 -0.190 0.000 2.770 657 W HA 0.355 5.026 4.660 0.018 0.000 0.256 657 W C 2.457 178.867 176.519 -0.182 0.000 1.291 657 W CA 0.162 57.372 57.345 -0.226 0.000 1.396 657 W CB -0.962 28.310 29.460 -0.314 0.000 1.114 657 W HN 0.533 nan 8.180 nan 0.000 0.637 658 W N 1.157 122.586 121.300 0.214 0.000 2.304 658 W HA -0.244 4.427 4.660 0.019 0.000 0.315 658 W C -0.262 176.314 176.519 0.094 0.000 1.233 658 W CA 1.125 58.562 57.345 0.155 0.000 1.261 658 W CB -1.916 27.651 29.460 0.178 0.000 1.150 658 W HN -0.138 nan 8.180 nan 0.000 0.494 659 P HA -0.163 nan 4.420 nan 0.000 0.215 659 P C 1.468 178.759 177.300 -0.015 0.000 1.153 659 P CA 2.546 65.566 63.100 -0.132 0.000 0.853 659 P CB -0.288 31.000 31.700 -0.685 0.000 0.788 660 T N -0.476 114.052 114.554 -0.043 0.000 2.777 660 T HA -0.054 4.307 4.350 0.019 0.000 0.266 660 T C 1.736 176.450 174.700 0.024 0.000 1.040 660 T CA 0.993 63.059 62.100 -0.058 0.000 1.141 660 T CB -0.862 67.896 68.868 -0.183 0.000 0.868 660 T HN 0.046 nan 8.240 nan 0.000 0.444 661 L N 0.269 121.543 121.223 0.085 0.000 2.046 661 L HA -0.021 4.330 4.340 0.019 0.000 0.208 661 L C 2.435 179.397 176.870 0.152 0.000 1.077 661 L CA 1.205 56.117 54.840 0.121 0.000 0.747 661 L CB -0.562 41.581 42.059 0.138 0.000 0.896 661 L HN 0.267 nan 8.230 nan 0.000 0.432 662 I N -0.214 120.486 120.570 0.215 0.000 2.315 662 I HA -0.192 3.989 4.170 0.019 0.000 0.248 662 I C 2.616 178.831 176.117 0.164 0.000 1.117 662 I CA 1.335 62.755 61.300 0.201 0.000 1.404 662 I CB -0.735 37.409 38.000 0.240 0.000 1.071 662 I HN 0.260 nan 8.210 nan 0.000 0.419 663 G N 1.064 109.955 108.800 0.151 0.000 2.421 663 G HA2 -0.194 3.777 3.960 0.019 0.000 0.216 663 G HA3 -0.194 3.777 3.960 0.019 0.000 0.216 663 G C 1.696 176.657 174.900 0.102 0.000 1.171 663 G CA 0.532 45.704 45.100 0.121 0.000 0.775 663 G HN 0.258 nan 8.290 nan 0.000 0.543 664 L N 0.671 121.941 121.223 0.079 0.000 2.046 664 L HA -0.032 4.319 4.340 0.019 0.000 0.208 664 L C 3.428 180.351 176.870 0.089 0.000 1.077 664 L CA 0.998 55.878 54.840 0.067 0.000 0.747 664 L CB -0.448 41.637 42.059 0.043 0.000 0.896 664 L HN 0.300 nan 8.230 nan 0.000 0.432 665 A N -0.049 122.832 122.820 0.101 0.000 1.883 665 A HA -0.244 4.087 4.320 0.019 0.000 0.217 665 A C 2.317 179.982 177.584 0.135 0.000 1.186 665 A CA 1.901 54.001 52.037 0.106 0.000 0.624 665 A CB -0.520 18.535 19.000 0.092 0.000 0.822 665 A HN 0.345 nan 8.150 nan 0.000 0.444 666 M N -0.950 118.754 119.600 0.173 0.000 2.159 666 M HA -0.158 4.334 4.480 0.019 0.000 0.263 666 M C 2.100 178.549 176.300 0.249 0.000 1.063 666 M CA 1.881 57.320 55.300 0.232 0.000 1.110 666 M CB -0.441 32.315 32.600 0.260 0.000 1.374 666 M HN 0.580 nan 8.290 nan 0.000 0.411 667 N N 0.475 119.282 118.700 0.179 0.000 2.270 667 N HA -0.178 4.574 4.740 0.019 0.000 0.181 667 N C 1.321 176.901 175.510 0.116 0.000 1.016 667 N CA 1.369 54.503 53.050 0.140 0.000 0.870 667 N CB -0.075 38.468 38.487 0.093 0.000 0.979 667 N HN 0.192 nan 8.380 nan 0.000 0.431 668 D N -0.848 119.617 120.400 0.108 0.000 2.178 668 D HA -0.029 4.622 4.640 0.019 0.000 0.202 668 D C 0.018 176.381 176.300 0.106 0.000 0.974 668 D CA 0.646 54.699 54.000 0.089 0.000 0.841 668 D CB -0.211 40.635 40.800 0.078 0.000 0.953 668 D HN 0.093 nan 8.370 nan 0.000 0.478 669 S N -1.222 114.561 115.700 0.139 0.000 3.158 669 S HA 0.500 4.981 4.470 0.019 0.000 0.215 669 S C 0.743 175.487 174.600 0.240 0.000 1.359 669 S CA 0.227 58.516 58.200 0.149 0.000 0.974 669 S CB -0.526 62.743 63.200 0.115 0.000 1.336 669 S HN 0.461 nan 8.310 nan 0.000 0.488 670 G N 1.940 110.858 108.800 0.196 0.000 2.175 670 G HA2 -0.132 3.839 3.960 0.019 0.000 0.244 670 G HA3 -0.132 3.839 3.960 0.019 0.000 0.244 670 G C 0.985 175.913 174.900 0.046 0.000 0.982 670 G CA 0.093 45.318 45.100 0.209 0.000 0.641 670 G HN 1.925 nan 8.290 nan 0.000 0.527 671 G N -1.348 107.502 108.800 0.083 0.000 2.198 671 G HA2 -0.219 3.752 3.960 0.019 0.000 0.257 671 G HA3 -0.219 3.752 3.960 0.019 0.000 0.257 671 G C 0.233 175.093 174.900 -0.066 0.000 1.042 671 G CA 0.656 45.750 45.100 -0.010 0.000 0.791 671 G HN 1.294 nan 8.290 nan 0.000 0.502 672 Y N -0.135 120.233 120.300 0.112 0.000 2.304 672 Y HA 0.475 5.037 4.550 0.019 0.000 0.327 672 Y C 0.846 176.868 175.900 0.203 0.000 1.209 672 Y CA -0.773 57.444 58.100 0.195 0.000 1.299 672 Y CB 0.868 39.520 38.460 0.320 0.000 1.249 672 Y HN 0.159 nan 8.280 nan 0.000 0.519 673 N N 1.395 120.324 118.700 0.382 0.000 2.457 673 N HA 0.249 5.000 4.740 0.019 0.000 0.250 673 N C 0.353 175.926 175.510 0.106 0.000 0.982 673 N CA 0.086 53.269 53.050 0.220 0.000 0.941 673 N CB 1.560 40.150 38.487 0.171 0.000 1.120 673 N HN 0.854 nan 8.380 nan 0.000 0.505 674 A N 4.117 126.956 122.820 0.032 0.000 2.024 674 A HA -0.166 4.166 4.320 0.019 0.000 0.220 674 A C 1.719 179.253 177.584 -0.083 0.000 1.164 674 A CA 1.164 53.126 52.037 -0.126 0.000 0.643 674 A CB -0.189 18.868 19.000 0.096 0.000 0.806 674 A HN 0.738 nan 8.150 nan 0.000 0.451 675 N N 0.067 118.811 118.700 0.072 0.000 2.331 675 N HA -0.064 4.687 4.740 0.019 0.000 0.180 675 N C 1.712 177.282 175.510 0.101 0.000 1.019 675 N CA 1.349 54.483 53.050 0.140 0.000 0.881 675 N CB -0.205 38.364 38.487 0.137 0.000 0.972 675 N HN 0.438 nan 8.380 nan 0.000 0.435 676 S N 0.962 116.701 115.700 0.065 0.000 2.428 676 S HA 0.014 4.495 4.470 0.019 0.000 0.230 676 S C 1.835 176.464 174.600 0.048 0.000 1.014 676 S CA 0.484 58.786 58.200 0.169 0.000 0.957 676 S CB 0.152 63.559 63.200 0.343 0.000 0.784 676 S HN 0.336 nan 8.310 nan 0.000 0.499 677 M N -0.151 119.093 119.600 -0.593 0.000 2.094 677 M HA -0.013 4.479 4.480 0.019 0.000 0.256 677 M C 0.651 176.501 176.300 -0.750 0.000 1.096 677 M CA 1.533 56.001 55.300 -1.387 0.000 1.133 677 M CB 0.029 31.065 32.600 -2.608 0.000 1.284 677 M HN 0.335 nan 8.290 nan 0.000 0.424 678 W N 1.430 122.318 121.300 -0.687 0.000 3.132 678 W HA 0.471 5.142 4.660 0.018 0.000 0.364 678 W C 0.884 177.419 176.519 0.026 0.000 1.129 678 W CA 0.373 57.335 57.345 -0.637 0.000 1.815 678 W CB -1.184 27.440 29.460 -1.394 0.000 1.099 678 W HN 0.671 nan 8.180 nan 0.000 0.605 679 G N 1.222 110.275 108.800 0.421 0.000 2.698 679 G HA2 -0.259 3.712 3.960 0.019 0.000 0.233 679 G HA3 -0.259 3.712 3.960 0.019 0.000 0.233 679 G C -2.739 172.466 174.900 0.508 0.000 1.352 679 G CA -1.158 44.199 45.100 0.428 0.000 0.879 679 G HN -0.164 nan 8.290 nan 0.000 0.567 680 P HA 0.216 nan 4.420 nan 0.000 0.268 680 P C 1.267 178.710 177.300 0.238 0.000 1.208 680 P CA 0.713 63.948 63.100 0.225 0.000 0.777 680 P CB 0.678 32.447 31.700 0.114 0.000 0.875 681 S N -0.337 115.297 115.700 -0.110 0.000 2.465 681 S HA -0.146 4.335 4.470 0.019 0.000 0.241 681 S C 1.553 176.061 174.600 -0.154 0.000 1.000 681 S CA 1.432 59.307 58.200 -0.542 0.000 0.964 681 S CB -1.048 61.809 63.200 -0.571 0.000 0.763 681 S HN 0.356 nan 8.310 nan 0.000 0.512 682 S N 1.191 116.895 115.700 0.007 0.000 2.527 682 S HA 0.083 4.564 4.470 0.019 0.000 0.222 682 S C 0.571 175.251 174.600 0.133 0.000 0.985 682 S CA -0.105 58.126 58.200 0.052 0.000 0.921 682 S CB -0.347 62.872 63.200 0.031 0.000 0.772 682 S HN 0.650 nan 8.310 nan 0.000 0.529 683 D N 1.641 122.188 120.400 0.244 0.000 2.414 683 D HA 0.058 4.709 4.640 0.019 0.000 0.242 683 D C -1.888 174.567 176.300 0.259 0.000 1.129 683 D CA -1.646 52.514 54.000 0.268 0.000 0.885 683 D CB 1.286 42.309 40.800 0.373 0.000 1.198 683 D HN -0.022 nan 8.370 nan 0.000 0.437 684 P HA -0.120 nan 4.420 nan 0.000 0.218 684 P C 0.911 178.227 177.300 0.027 0.000 1.146 684 P CA 1.333 64.493 63.100 0.100 0.000 0.813 684 P CB 0.122 31.871 31.700 0.082 0.000 0.778 685 A N -1.538 121.286 122.820 0.007 0.000 1.978 685 A HA -0.188 4.143 4.320 0.019 0.000 0.220 685 A C 1.958 179.143 177.584 -0.665 0.000 1.170 685 A CA 1.394 53.225 52.037 -0.343 0.000 0.636 685 A CB -1.828 16.951 19.000 -0.369 0.000 0.810 685 A HN 0.237 nan 8.150 nan 0.000 0.448 686 W N 0.015 121.123 121.300 -0.319 0.000 2.363 686 W HA -0.071 4.600 4.660 0.019 0.000 0.296 686 W C 2.339 178.674 176.519 -0.308 0.000 1.212 686 W CA 1.591 58.732 57.345 -0.340 0.000 1.260 686 W CB 0.057 29.479 29.460 -0.064 0.000 1.131 686 W HN 0.232 nan 8.180 nan 0.000 0.530 687 K N -0.298 120.114 120.400 0.019 0.000 2.211 687 K HA -0.001 4.330 4.320 0.019 0.000 0.201 687 K C 2.171 178.745 176.600 -0.044 0.000 1.052 687 K CA 0.248 56.543 56.287 0.014 0.000 0.973 687 K CB -0.266 32.269 32.500 0.057 0.000 0.766 687 K HN -0.098 nan 8.250 nan 0.000 0.466 688 R N 1.781 122.216 120.500 -0.109 0.000 2.105 688 R HA -0.080 4.271 4.340 0.019 0.000 0.239 688 R C 0.664 176.913 176.300 -0.085 0.000 1.135 688 R CA 1.379 57.435 56.100 -0.074 0.000 0.967 688 R CB -0.160 30.036 30.300 -0.174 0.000 0.861 688 R HN 0.200 nan 8.270 nan 0.000 0.442 689 N N 1.311 119.795 118.700 -0.360 0.000 2.276 689 N HA -0.029 4.723 4.740 0.019 0.000 0.212 689 N C -0.702 174.678 175.510 -0.217 0.000 1.127 689 N CA 0.031 52.863 53.050 -0.364 0.000 0.834 689 N CB 0.345 38.284 38.487 -0.913 0.000 1.014 689 N HN 0.178 nan 8.380 nan 0.000 0.491 690 D N 1.279 121.624 120.400 -0.092 0.000 2.396 690 D HA 0.189 4.840 4.640 0.019 0.000 0.225 690 D C -1.714 174.649 176.300 0.104 0.000 1.121 690 D CA -2.033 51.980 54.000 0.021 0.000 0.853 690 D CB 2.118 42.949 40.800 0.052 0.000 1.043 690 D HN -0.060 nan 8.370 nan 0.000 0.500 691 P HA -0.205 nan 4.420 nan 0.000 0.216 691 P C 1.533 179.061 177.300 0.380 0.000 1.157 691 P CA 1.173 64.421 63.100 0.246 0.000 0.880 691 P CB 0.158 31.956 31.700 0.163 0.000 0.791 692 M N -0.660 119.149 119.600 0.350 0.000 2.080 692 M HA -0.142 4.349 4.480 0.019 0.000 0.260 692 M C 1.802 178.173 176.300 0.118 0.000 1.068 692 M CA 1.902 57.357 55.300 0.259 0.000 1.109 692 M CB -1.196 31.528 32.600 0.208 0.000 1.342 692 M HN -0.279 nan 8.290 nan 0.000 0.405 693 V N 0.068 120.047 119.914 0.110 0.000 2.626 693 V HA -0.203 3.928 4.120 0.019 0.000 0.252 693 V C 1.949 178.075 176.094 0.054 0.000 1.067 693 V CA 1.321 63.662 62.300 0.069 0.000 1.081 693 V CB -0.856 31.008 31.823 0.069 0.000 0.686 693 V HN 0.499 nan 8.190 nan 0.000 0.468 694 Q N -0.945 118.899 119.800 0.074 0.000 2.320 694 Q HA 0.271 4.622 4.340 0.019 0.000 0.201 694 Q C 1.929 177.943 176.000 0.023 0.000 0.910 694 Q CA 0.252 56.071 55.803 0.025 0.000 0.946 694 Q CB 0.091 28.832 28.738 0.004 0.000 1.062 694 Q HN 0.578 nan 8.270 nan 0.000 0.503 695 I N 1.382 121.976 120.570 0.041 0.000 2.248 695 I HA -0.264 3.918 4.170 0.019 0.000 0.248 695 I C -0.742 175.375 176.117 0.001 0.000 1.107 695 I CA 1.309 62.624 61.300 0.024 0.000 1.373 695 I CB -1.177 36.765 38.000 -0.096 0.000 1.055 695 I HN 0.124 nan 8.210 nan 0.000 0.418 696 P HA -0.143 nan 4.420 nan 0.000 0.218 696 P C 1.423 178.695 177.300 -0.046 0.000 1.148 696 P CA 1.432 64.504 63.100 -0.047 0.000 0.822 696 P CB -0.054 31.620 31.700 -0.044 0.000 0.784 697 R N -0.827 119.636 120.500 -0.061 0.000 2.075 697 R HA -0.003 4.348 4.340 0.019 0.000 0.232 697 R C 2.303 178.575 176.300 -0.047 0.000 1.126 697 R CA 1.053 57.096 56.100 -0.094 0.000 0.963 697 R CB -1.028 29.143 30.300 -0.215 0.000 0.858 697 R HN 0.228 nan 8.270 nan 0.000 0.435 698 L N 0.289 121.516 121.223 0.006 0.000 2.083 698 L HA -0.173 4.178 4.340 0.019 0.000 0.209 698 L C 2.308 179.241 176.870 0.105 0.000 1.083 698 L CA 0.952 55.843 54.840 0.084 0.000 0.752 698 L CB -0.387 41.786 42.059 0.190 0.000 0.899 698 L HN 0.042 nan 8.230 nan 0.000 0.433 699 V N -0.163 119.785 119.914 0.056 0.000 2.283 699 V HA -0.212 3.920 4.120 0.019 0.000 0.243 699 V C 2.756 178.838 176.094 -0.019 0.000 1.039 699 V CA 1.672 63.963 62.300 -0.015 0.000 1.016 699 V CB -0.859 30.892 31.823 -0.120 0.000 0.650 699 V HN 0.445 nan 8.190 nan 0.000 0.449 700 A N 0.782 123.585 122.820 -0.028 0.000 1.917 700 A HA -0.253 4.078 4.320 0.019 0.000 0.219 700 A C 1.934 179.510 177.584 -0.013 0.000 1.182 700 A CA 2.251 54.272 52.037 -0.026 0.000 0.633 700 A CB -0.696 18.284 19.000 -0.034 0.000 0.819 700 A HN 0.617 nan 8.150 nan 0.000 0.448 701 N N -0.480 118.217 118.700 -0.006 0.000 2.515 701 N HA -0.092 4.659 4.740 0.019 0.000 0.185 701 N C 0.426 175.949 175.510 0.022 0.000 1.109 701 N CA 0.926 53.979 53.050 0.005 0.000 0.903 701 N CB -0.443 38.046 38.487 0.003 0.000 0.969 701 N HN 0.589 nan 8.380 nan 0.000 0.450 702 N N 0.343 119.061 118.700 0.029 0.000 2.735 702 N HA -0.160 4.591 4.740 0.019 0.000 0.248 702 N C -1.210 174.332 175.510 0.053 0.000 1.083 702 N CA 0.613 53.689 53.050 0.043 0.000 0.703 702 N CB -1.634 36.870 38.487 0.028 0.000 1.005 702 N HN 0.054 nan 8.380 nan 0.000 0.550 703 T N 1.041 115.631 114.554 0.061 0.000 2.928 703 T HA -0.019 4.342 4.350 0.019 0.000 0.305 703 T C 0.613 175.308 174.700 -0.009 0.000 1.035 703 T CA -0.109 62.013 62.100 0.036 0.000 1.145 703 T CB 0.709 69.601 68.868 0.040 0.000 0.963 703 T HN 0.158 nan 8.240 nan 0.000 0.545 704 R N 3.561 124.007 120.500 -0.090 0.000 2.210 704 R HA 0.299 4.650 4.340 0.019 0.000 0.338 704 R C -0.172 175.858 176.300 -0.449 0.000 1.062 704 R CA -0.584 55.385 56.100 -0.218 0.000 0.902 704 R CB -0.526 29.646 30.300 -0.212 0.000 1.050 704 R HN 0.758 nan 8.270 nan 0.000 0.461 705 I N 0.727 121.082 120.570 -0.358 0.000 2.493 705 I HA 0.541 4.722 4.170 0.019 0.000 0.298 705 I C -0.770 175.111 176.117 -0.393 0.000 0.998 705 I CA -0.944 60.120 61.300 -0.392 0.000 1.137 705 I CB 2.334 40.136 38.000 -0.330 0.000 1.310 705 I HN 0.455 nan 8.210 nan 0.000 0.445 706 W N 7.342 128.352 121.300 -0.483 0.000 2.393 706 W HA 0.635 5.308 4.660 0.021 0.000 0.315 706 W C -2.192 174.137 176.519 -0.316 0.000 1.009 706 W CA -0.679 56.450 57.345 -0.360 0.000 1.313 706 W CB 1.748 31.134 29.460 -0.123 0.000 1.269 706 W HN 0.342 nan 8.180 nan 0.000 0.420 707 V N 8.146 127.808 119.914 -0.421 0.000 2.409 707 V HA 0.305 4.436 4.120 0.019 0.000 0.291 707 V C -0.879 175.158 176.094 -0.095 0.000 1.020 707 V CA -0.638 61.530 62.300 -0.221 0.000 0.848 707 V CB 1.276 32.936 31.823 -0.271 0.000 0.990 707 V HN 0.403 nan 8.190 nan 0.000 0.430 708 Y N 4.409 124.735 120.300 0.043 0.000 2.536 708 Y HA 0.803 5.366 4.550 0.022 0.000 0.347 708 Y C -0.610 175.450 175.900 0.268 0.000 1.000 708 Y CA -0.991 57.195 58.100 0.142 0.000 1.051 708 Y CB 2.066 40.674 38.460 0.246 0.000 1.259 708 Y HN 0.773 nan 8.280 nan 0.000 0.468 709 C N 4.324 123.148 119.300 -0.792 0.000 3.094 709 C HA 0.678 5.149 4.460 0.019 0.000 0.414 709 C C 0.272 174.805 174.990 -0.762 0.000 0.993 709 C CA 0.049 58.684 59.018 -0.640 0.000 1.217 709 C CB 0.046 27.677 27.740 -0.183 0.000 1.603 709 C HN 1.291 nan 8.230 nan 0.000 0.564 710 G N 3.494 111.919 108.800 -0.625 0.000 2.588 710 G HA2 0.321 4.292 3.960 0.019 0.000 0.278 710 G HA3 0.321 4.292 3.960 0.019 0.000 0.278 710 G C 0.720 175.482 174.900 -0.231 0.000 1.307 710 G CA 0.443 45.342 45.100 -0.334 0.000 1.016 710 G HN 1.062 nan 8.290 nan 0.000 0.503 711 N N -1.907 116.689 118.700 -0.173 0.000 2.197 711 N HA 0.208 4.960 4.740 0.019 0.000 0.201 711 N C 1.276 176.709 175.510 -0.129 0.000 1.148 711 N CA 0.956 53.919 53.050 -0.145 0.000 0.883 711 N CB 0.886 39.310 38.487 -0.104 0.000 1.012 711 N HN 1.292 nan 8.380 nan 0.000 0.507 712 G N -0.680 108.037 108.800 -0.139 0.000 2.211 712 G HA2 -0.196 3.775 3.960 0.019 0.000 0.201 712 G HA3 -0.196 3.775 3.960 0.019 0.000 0.201 712 G C -0.330 174.521 174.900 -0.081 0.000 0.997 712 G CA 0.181 45.218 45.100 -0.104 0.000 0.652 712 G HN 0.396 nan 8.290 nan 0.000 0.500 713 T N 4.506 119.007 114.554 -0.087 0.000 2.743 713 T HA 0.572 4.933 4.350 0.019 0.000 0.292 713 T C -2.193 172.477 174.700 -0.050 0.000 0.972 713 T CA -0.849 61.223 62.100 -0.047 0.000 0.967 713 T CB 2.522 71.375 68.868 -0.024 0.000 0.926 713 T HN 0.222 nan 8.240 nan 0.000 0.459 714 P HA 0.191 nan 4.420 nan 0.000 0.271 714 P C -0.220 177.159 177.300 0.131 0.000 1.218 714 P CA -0.291 62.858 63.100 0.082 0.000 0.780 714 P CB 0.990 32.751 31.700 0.101 0.000 0.901 715 S N 0.707 116.557 115.700 0.250 0.000 2.721 715 S HA 0.270 4.751 4.470 0.019 0.000 0.296 715 S C 1.087 175.762 174.600 0.125 0.000 1.093 715 S CA -0.407 57.900 58.200 0.178 0.000 0.959 715 S CB 0.133 63.466 63.200 0.221 0.000 1.301 715 S HN 0.487 nan 8.310 nan 0.000 0.550 716 D N 0.502 120.946 120.400 0.073 0.000 2.309 716 D HA -0.096 4.555 4.640 0.019 0.000 0.212 716 D C 1.742 178.034 176.300 -0.014 0.000 0.968 716 D CA 0.609 54.627 54.000 0.030 0.000 0.882 716 D CB -0.578 40.233 40.800 0.019 0.000 0.918 716 D HN 0.463 nan 8.370 nan 0.000 0.503 717 L N -0.145 121.041 121.223 -0.063 0.000 2.465 717 L HA 0.110 4.461 4.340 0.019 0.000 0.224 717 L C 1.700 178.450 176.870 -0.201 0.000 1.145 717 L CA 0.640 55.340 54.840 -0.232 0.000 0.834 717 L CB -0.606 41.095 42.059 -0.597 0.000 0.944 717 L HN 0.343 nan 8.230 nan 0.000 0.451 718 G N -0.741 108.037 108.800 -0.037 0.000 2.475 718 G HA2 -0.045 3.926 3.960 0.019 0.000 0.223 718 G HA3 -0.045 3.926 3.960 0.019 0.000 0.223 718 G C 0.543 175.522 174.900 0.132 0.000 1.201 718 G CA -0.404 44.710 45.100 0.023 0.000 0.962 718 G HN 0.620 nan 8.290 nan 0.000 0.586 719 G N -0.565 108.292 108.800 0.094 0.000 2.249 719 G HA2 0.001 3.972 3.960 0.019 0.000 0.273 719 G HA3 0.001 3.972 3.960 0.019 0.000 0.273 719 G C 0.184 175.153 174.900 0.115 0.000 1.036 719 G CA 1.520 46.697 45.100 0.129 0.000 0.824 719 G HN 1.835 nan 8.290 nan 0.000 0.504 720 D N 0.491 120.945 120.400 0.089 0.000 2.563 720 D HA 0.449 5.100 4.640 0.019 0.000 0.222 720 D C 0.505 176.840 176.300 0.059 0.000 1.145 720 D CA -0.228 53.815 54.000 0.071 0.000 1.001 720 D CB -0.543 40.295 40.800 0.063 0.000 1.049 720 D HN 0.751 nan 8.370 nan 0.000 0.515 721 N N 1.411 120.149 118.700 0.063 0.000 2.329 721 N HA 0.240 4.991 4.740 0.019 0.000 0.282 721 N C 0.707 176.260 175.510 0.070 0.000 1.198 721 N CA -0.824 52.263 53.050 0.061 0.000 0.790 721 N CB 0.933 39.458 38.487 0.063 0.000 1.579 721 N HN -0.193 nan 8.380 nan 0.000 0.475 722 I N -0.188 120.420 120.570 0.064 0.000 2.118 722 I HA -0.129 4.053 4.170 0.019 0.000 0.241 722 I C -0.764 175.423 176.117 0.116 0.000 1.070 722 I CA 1.512 62.858 61.300 0.076 0.000 1.327 722 I CB -2.329 35.695 38.000 0.039 0.000 1.034 722 I HN 0.560 nan 8.210 nan 0.000 0.405 723 P HA -0.135 nan 4.420 nan 0.000 0.215 723 P C 1.711 179.125 177.300 0.190 0.000 1.157 723 P CA 2.138 65.319 63.100 0.135 0.000 0.874 723 P CB -0.042 31.720 31.700 0.103 0.000 0.790 724 A N -0.151 122.762 122.820 0.154 0.000 1.930 724 A HA -0.205 4.127 4.320 0.019 0.000 0.217 724 A C 2.066 179.723 177.584 0.122 0.000 1.175 724 A CA 1.624 53.755 52.037 0.157 0.000 0.627 724 A CB -0.931 18.129 19.000 0.100 0.000 0.815 724 A HN 0.151 nan 8.150 nan 0.000 0.443 725 K N -1.611 118.851 120.400 0.104 0.000 2.057 725 K HA -0.072 4.259 4.320 0.019 0.000 0.206 725 K C 1.835 178.486 176.600 0.086 0.000 1.050 725 K CA 1.390 57.715 56.287 0.064 0.000 0.935 725 K CB -0.354 32.184 32.500 0.064 0.000 0.715 725 K HN 0.479 nan 8.250 nan 0.000 0.439 726 F N 2.203 122.162 119.950 0.015 0.000 2.075 726 F HA -0.219 4.319 4.527 0.018 0.000 0.297 726 F C 2.023 177.838 175.800 0.025 0.000 1.113 726 F CA 1.160 59.170 58.000 0.017 0.000 1.218 726 F CB -0.172 38.843 39.000 0.024 0.000 0.984 726 F HN -0.127 nan 8.300 nan 0.000 0.472 727 L N 0.430 121.752 121.223 0.164 0.000 2.013 727 L HA -0.251 4.100 4.340 0.019 0.000 0.212 727 L C 2.431 179.262 176.870 -0.065 0.000 1.073 727 L CA 2.073 56.930 54.840 0.029 0.000 0.753 727 L CB -1.527 40.455 42.059 -0.127 0.000 0.890 727 L HN 0.228 nan 8.230 nan 0.000 0.432 728 E N -0.391 119.801 120.200 -0.014 0.000 2.077 728 E HA -0.146 4.215 4.350 0.019 0.000 0.193 728 E C 2.123 178.658 176.600 -0.109 0.000 0.989 728 E CA 1.337 57.730 56.400 -0.012 0.000 0.800 728 E CB -0.451 29.234 29.700 -0.025 0.000 0.746 728 E HN 0.434 nan 8.360 nan 0.000 0.452 729 G N 0.195 108.902 108.800 -0.155 0.000 2.422 729 G HA2 -0.205 3.766 3.960 0.019 0.000 0.218 729 G HA3 -0.205 3.766 3.960 0.019 0.000 0.218 729 G C 1.471 176.237 174.900 -0.222 0.000 1.140 729 G CA 0.795 45.777 45.100 -0.197 0.000 0.775 729 G HN 0.307 nan 8.290 nan 0.000 0.545 730 L N 0.450 121.511 121.223 -0.271 0.000 2.005 730 L HA 0.098 4.449 4.340 0.019 0.000 0.207 730 L C 2.754 179.666 176.870 0.070 0.000 1.072 730 L CA 2.563 57.297 54.840 -0.177 0.000 0.744 730 L CB -0.979 40.953 42.059 -0.211 0.000 0.895 730 L HN 0.163 nan 8.230 nan 0.000 0.433 731 T N -1.097 113.519 114.554 0.103 0.000 3.035 731 T HA -0.098 4.263 4.350 0.019 0.000 0.268 731 T C 1.842 176.496 174.700 -0.078 0.000 1.109 731 T CA 0.995 63.136 62.100 0.068 0.000 1.119 731 T CB -0.311 68.446 68.868 -0.184 0.000 0.900 731 T HN 0.292 nan 8.240 nan 0.000 0.503 732 L N 1.380 122.520 121.223 -0.137 0.000 2.079 732 L HA -0.010 4.341 4.340 0.019 0.000 0.210 732 L C 2.382 179.106 176.870 -0.243 0.000 1.081 732 L CA 1.764 56.452 54.840 -0.253 0.000 0.752 732 L CB -0.441 41.454 42.059 -0.273 0.000 0.896 732 L HN 0.164 nan 8.230 nan 0.000 0.433 733 R N -1.205 119.220 120.500 -0.125 0.000 2.091 733 R HA -0.129 4.222 4.340 0.019 0.000 0.238 733 R C 2.024 178.306 176.300 -0.030 0.000 1.136 733 R CA 1.945 57.997 56.100 -0.080 0.000 0.959 733 R CB -0.995 29.292 30.300 -0.022 0.000 0.856 733 R HN 0.420 nan 8.270 nan 0.000 0.437 734 T N 0.863 115.436 114.554 0.032 0.000 2.821 734 T HA -0.057 4.304 4.350 0.019 0.000 0.267 734 T C 1.533 176.255 174.700 0.036 0.000 1.046 734 T CA 0.994 63.131 62.100 0.062 0.000 1.139 734 T CB -0.222 68.661 68.868 0.024 0.000 0.871 734 T HN 0.299 nan 8.240 nan 0.000 0.454 735 N N 1.176 119.840 118.700 -0.059 0.000 2.223 735 N HA -0.089 4.662 4.740 0.019 0.000 0.185 735 N C 2.047 177.579 175.510 0.038 0.000 1.016 735 N CA 1.013 54.064 53.050 0.001 0.000 0.863 735 N CB -0.085 38.342 38.487 -0.100 0.000 0.983 735 N HN 0.556 nan 8.380 nan 0.000 0.429 736 Q N -0.206 119.452 119.800 -0.237 0.000 2.123 736 Q HA -0.011 4.340 4.340 0.019 0.000 0.199 736 Q C 1.730 177.723 176.000 -0.010 0.000 0.966 736 Q CA 1.123 56.812 55.803 -0.190 0.000 0.845 736 Q CB 0.034 28.602 28.738 -0.283 0.000 0.907 736 Q HN 0.283 nan 8.270 nan 0.000 0.439 737 T N 0.572 115.138 114.554 0.019 0.000 2.904 737 T HA -0.110 4.251 4.350 0.019 0.000 0.267 737 T C 1.250 175.999 174.700 0.082 0.000 1.059 737 T CA 0.723 62.848 62.100 0.041 0.000 1.137 737 T CB -0.226 68.677 68.868 0.058 0.000 0.879 737 T HN 0.245 nan 8.240 nan 0.000 0.467 738 F N 2.175 122.138 119.950 0.021 0.000 2.113 738 F HA 0.011 4.549 4.527 0.019 0.000 0.297 738 F C 2.571 178.394 175.800 0.040 0.000 1.103 738 F CA 1.198 59.239 58.000 0.069 0.000 1.248 738 F CB -0.137 38.932 39.000 0.116 0.000 0.999 738 F HN -0.120 nan 8.300 nan 0.000 0.475 739 R N 0.414 120.987 120.500 0.121 0.000 2.083 739 R HA -0.191 4.160 4.340 0.019 0.000 0.237 739 R C 1.837 177.959 176.300 -0.295 0.000 1.137 739 R CA 2.264 58.091 56.100 -0.454 0.000 0.951 739 R CB -0.664 29.297 30.300 -0.565 0.000 0.851 739 R HN 0.270 nan 8.270 nan 0.000 0.434 740 D N -0.287 120.025 120.400 -0.147 0.000 2.078 740 D HA -0.121 4.530 4.640 0.019 0.000 0.193 740 D C 1.867 178.099 176.300 -0.113 0.000 0.990 740 D CA 2.085 56.018 54.000 -0.111 0.000 0.827 740 D CB -0.695 40.063 40.800 -0.069 0.000 0.975 740 D HN 0.275 nan 8.370 nan 0.000 0.451 741 T N 0.195 114.679 114.554 -0.117 0.000 2.759 741 T HA -0.213 4.148 4.350 0.019 0.000 0.269 741 T C 1.798 176.398 174.700 -0.166 0.000 1.042 741 T CA 1.058 63.078 62.100 -0.134 0.000 1.140 741 T CB -0.533 68.252 68.868 -0.138 0.000 0.864 741 T HN 0.194 nan 8.240 nan 0.000 0.455 742 Y N 2.224 122.312 120.300 -0.354 0.000 2.097 742 Y HA -0.076 4.486 4.550 0.019 0.000 0.282 742 Y C 2.578 178.380 175.900 -0.163 0.000 1.152 742 Y CA 1.069 58.989 58.100 -0.300 0.000 1.136 742 Y CB -0.832 37.469 38.460 -0.265 0.000 0.975 742 Y HN 0.178 nan 8.280 nan 0.000 0.498 743 A N 0.397 123.128 122.820 -0.148 0.000 1.933 743 A HA -0.076 4.255 4.320 0.019 0.000 0.218 743 A C 2.380 179.853 177.584 -0.185 0.000 1.175 743 A CA 1.793 53.723 52.037 -0.179 0.000 0.628 743 A CB -1.469 17.475 19.000 -0.093 0.000 0.814 743 A HN 0.619 nan 8.150 nan 0.000 0.444 744 A N -0.447 122.283 122.820 -0.151 0.000 2.015 744 A HA -0.091 4.240 4.320 0.019 0.000 0.219 744 A C 1.408 178.908 177.584 -0.139 0.000 1.163 744 A CA 1.672 53.635 52.037 -0.123 0.000 0.646 744 A CB -0.355 18.587 19.000 -0.096 0.000 0.806 744 A HN 0.389 nan 8.150 nan 0.000 0.448 745 D N -1.461 118.827 120.400 -0.187 0.000 2.328 745 D HA 0.308 4.959 4.640 0.019 0.000 0.226 745 D C 1.287 177.460 176.300 -0.213 0.000 1.066 745 D CA 1.078 54.970 54.000 -0.180 0.000 0.861 745 D CB 0.221 40.915 40.800 -0.177 0.000 0.912 745 D HN 0.549 nan 8.370 nan 0.000 0.521 746 G N -0.137 108.514 108.800 -0.247 0.000 2.176 746 G HA2 -0.175 3.797 3.960 0.019 0.000 0.232 746 G HA3 -0.175 3.797 3.960 0.019 0.000 0.232 746 G C 0.773 175.469 174.900 -0.339 0.000 0.986 746 G CA -0.200 44.762 45.100 -0.230 0.000 0.643 746 G HN 0.562 nan 8.290 nan 0.000 0.522 747 G N 0.259 108.659 108.800 -0.667 0.000 2.305 747 G HA2 0.489 4.460 3.960 0.019 0.000 0.243 747 G HA3 0.489 4.460 3.960 0.019 0.000 0.243 747 G C 0.813 175.423 174.900 -0.483 0.000 1.288 747 G CA 0.434 44.848 45.100 -1.144 0.000 0.901 747 G HN 1.230 nan 8.290 nan 0.000 0.516 748 R N 0.649 121.086 120.500 -0.104 0.000 2.527 748 R HA 0.193 4.545 4.340 0.019 0.000 0.402 748 R C 0.151 176.536 176.300 0.142 0.000 0.933 748 R CA -0.566 55.566 56.100 0.053 0.000 1.171 748 R CB 0.283 30.578 30.300 -0.008 0.000 1.612 748 R HN 0.375 nan 8.270 nan 0.000 0.546 749 N N 0.943 119.793 118.700 0.250 0.000 2.497 749 N HA 0.222 4.973 4.740 0.019 0.000 0.284 749 N C -1.000 174.560 175.510 0.083 0.000 1.459 749 N CA -0.046 53.092 53.050 0.146 0.000 0.899 749 N CB 1.388 39.937 38.487 0.102 0.000 1.316 749 N HN 0.435 nan 8.380 nan 0.000 0.500 750 G N -0.795 108.074 108.800 0.115 0.000 2.473 750 G HA2 0.603 4.574 3.960 0.019 0.000 0.321 750 G HA3 0.603 4.574 3.960 0.019 0.000 0.321 750 G C -1.281 173.428 174.900 -0.318 0.000 1.200 750 G CA -0.392 44.567 45.100 -0.235 0.000 0.963 750 G HN 0.009 nan 8.290 nan 0.000 0.483 751 V N 0.713 120.220 119.914 -0.679 0.000 2.444 751 V HA 0.475 4.606 4.120 0.019 0.000 0.294 751 V C -1.272 174.188 176.094 -1.056 0.000 1.022 751 V CA -0.578 61.311 62.300 -0.685 0.000 0.850 751 V CB 1.100 32.455 31.823 -0.780 0.000 0.992 751 V HN 0.567 nan 8.190 nan 0.000 0.426 752 F N 3.503 123.126 119.950 -0.544 0.000 2.382 752 F HA 0.514 5.053 4.527 0.020 0.000 0.361 752 F C 0.441 175.745 175.800 -0.827 0.000 1.109 752 F CA -0.666 56.887 58.000 -0.746 0.000 1.031 752 F CB 1.387 39.961 39.000 -0.709 0.000 1.234 752 F HN 0.382 nan 8.300 nan 0.000 0.445 753 N N 4.735 123.054 118.700 -0.634 0.000 2.527 753 N HA 0.280 5.031 4.740 0.019 0.000 0.236 753 N C -0.959 174.439 175.510 -0.186 0.000 0.999 753 N CA -0.192 52.675 53.050 -0.305 0.000 0.935 753 N CB 0.459 38.917 38.487 -0.049 0.000 1.132 753 N HN 0.503 nan 8.380 nan 0.000 0.511 754 F N 2.679 122.622 119.950 -0.011 0.000 2.471 754 F HA 0.283 4.821 4.527 0.019 0.000 0.318 754 F C -1.484 174.289 175.800 -0.045 0.000 1.308 754 F CA -1.711 56.239 58.000 -0.083 0.000 1.162 754 F CB 1.066 40.029 39.000 -0.062 0.000 1.383 754 F HN 0.145 nan 8.300 nan 0.000 0.552 755 P HA 0.092 nan 4.420 nan 0.000 0.272 755 P C -2.446 174.896 177.300 0.071 0.000 1.240 755 P CA -1.232 61.943 63.100 0.125 0.000 0.791 755 P CB 0.496 32.304 31.700 0.180 0.000 0.978 756 P HA 0.173 nan 4.420 nan 0.000 0.226 756 P C -0.535 176.773 177.300 0.013 0.000 1.758 756 P CA 0.198 63.310 63.100 0.020 0.000 0.896 756 P CB 0.020 31.735 31.700 0.024 0.000 1.784 757 N N -0.301 118.403 118.700 0.007 0.000 3.179 757 N HA 0.498 5.249 4.740 0.019 0.000 0.250 757 N C -0.714 174.718 175.510 -0.129 0.000 1.507 757 N CA 0.220 53.258 53.050 -0.019 0.000 0.883 757 N CB 1.829 40.361 38.487 0.074 0.000 1.435 757 N HN 0.143 nan 8.380 nan 0.000 0.532 758 G N 0.231 108.802 108.800 -0.382 0.000 2.911 758 G HA2 0.079 4.051 3.960 0.019 0.000 0.686 758 G HA3 0.079 4.051 3.960 0.019 0.000 0.686 758 G C -0.474 173.945 174.900 -0.802 0.000 1.136 758 G CA -0.233 44.235 45.100 -1.054 0.000 0.764 758 G HN 0.821 nan 8.290 nan 0.000 0.626 759 T N -1.097 112.819 114.554 -1.064 0.000 2.883 759 T HA 0.631 4.992 4.350 0.019 0.000 0.284 759 T C 0.269 174.790 174.700 -0.299 0.000 1.041 759 T CA -0.534 61.332 62.100 -0.390 0.000 1.007 759 T CB 1.930 70.698 68.868 -0.167 0.000 1.220 759 T HN 1.045 nan 8.240 nan 0.000 0.552 760 H N 1.273 120.222 119.070 -0.202 0.000 3.220 760 H HA 0.495 5.063 4.556 0.020 0.000 0.225 760 H C 0.063 175.086 175.328 -0.509 0.000 1.869 760 H CA 0.335 56.283 56.048 -0.167 0.000 1.428 760 H CB -0.870 28.958 29.762 0.110 0.000 1.792 760 H HN 0.779 nan 8.280 nan 0.000 0.595 761 S N -0.328 114.699 115.700 -1.123 0.000 2.607 761 S HA 0.104 4.585 4.470 0.019 0.000 0.273 761 S C 0.489 174.204 174.600 -1.474 0.000 1.148 761 S CA -1.136 56.419 58.200 -1.074 0.000 0.833 761 S CB 0.290 63.334 63.200 -0.261 0.000 1.130 761 S HN 0.474 nan 8.310 nan 0.000 0.470 762 W N 0.794 121.729 121.300 -0.608 0.000 2.342 762 W HA 0.095 4.765 4.660 0.018 0.000 0.297 762 W C -1.281 175.088 176.519 -0.250 0.000 1.213 762 W CA 1.811 59.008 57.345 -0.247 0.000 1.251 762 W CB -1.873 27.530 29.460 -0.095 0.000 1.136 762 W HN 0.585 nan 8.180 nan 0.000 0.526 763 P HA -0.229 nan 4.420 nan 0.000 0.215 763 P C 0.982 178.071 177.300 -0.353 0.000 1.153 763 P CA 1.833 64.777 63.100 -0.261 0.000 0.853 763 P CB -0.269 31.162 31.700 -0.449 0.000 0.788 764 Y N -2.350 117.809 120.300 -0.235 0.000 2.200 764 Y HA -0.146 4.417 4.550 0.023 0.000 0.290 764 Y C 2.390 178.176 175.900 -0.190 0.000 1.137 764 Y CA 0.822 58.784 58.100 -0.230 0.000 1.163 764 Y CB -1.270 37.026 38.460 -0.273 0.000 0.988 764 Y HN 0.008 nan 8.280 nan 0.000 0.518 765 W N 0.560 121.845 121.300 -0.026 0.000 2.363 765 W HA -0.171 4.498 4.660 0.016 0.000 0.296 765 W C 2.309 178.908 176.519 0.132 0.000 1.212 765 W CA 1.119 58.418 57.345 -0.077 0.000 1.260 765 W CB -1.287 27.951 29.460 -0.370 0.000 1.131 765 W HN 0.254 nan 8.180 nan 0.000 0.530 766 N N 0.870 119.779 118.700 0.349 0.000 2.142 766 N HA -0.194 4.557 4.740 0.019 0.000 0.186 766 N C 1.742 177.374 175.510 0.205 0.000 1.023 766 N CA 1.347 54.624 53.050 0.378 0.000 0.852 766 N CB -0.305 38.338 38.487 0.260 0.000 0.998 766 N HN 0.020 nan 8.380 nan 0.000 0.424 767 E N 0.803 121.058 120.200 0.091 0.000 2.118 767 E HA -0.207 4.154 4.350 0.019 0.000 0.195 767 E C 1.643 178.279 176.600 0.059 0.000 0.992 767 E CA 1.242 57.671 56.400 0.048 0.000 0.804 767 E CB -0.004 29.698 29.700 0.004 0.000 0.741 767 E HN 0.450 nan 8.360 nan 0.000 0.458 768 Q N 0.152 119.975 119.800 0.038 0.000 2.123 768 Q HA -0.097 4.255 4.340 0.019 0.000 0.199 768 Q C 2.332 178.320 176.000 -0.021 0.000 0.966 768 Q CA 0.538 56.368 55.803 0.045 0.000 0.845 768 Q CB -0.443 28.274 28.738 -0.034 0.000 0.907 768 Q HN 0.269 nan 8.270 nan 0.000 0.439 769 L N 0.250 121.506 121.223 0.055 0.000 2.046 769 L HA -0.132 4.219 4.340 0.019 0.000 0.208 769 L C 2.129 179.011 176.870 0.021 0.000 1.077 769 L CA 1.403 56.227 54.840 -0.027 0.000 0.747 769 L CB -0.584 41.490 42.059 0.024 0.000 0.896 769 L HN -0.064 nan 8.230 nan 0.000 0.432 770 V N -0.111 119.836 119.914 0.055 0.000 2.358 770 V HA -0.213 3.918 4.120 0.019 0.000 0.246 770 V C 2.776 178.840 176.094 -0.051 0.000 1.047 770 V CA 1.437 63.739 62.300 0.004 0.000 1.035 770 V CB -1.281 30.556 31.823 0.024 0.000 0.658 770 V HN 0.589 nan 8.190 nan 0.000 0.452 771 A N 0.954 123.769 122.820 -0.008 0.000 1.933 771 A HA -0.227 4.105 4.320 0.019 0.000 0.218 771 A C 2.222 179.753 177.584 -0.087 0.000 1.175 771 A CA 2.225 54.299 52.037 0.061 0.000 0.628 771 A CB -0.494 18.662 19.000 0.261 0.000 0.814 771 A HN 0.698 nan 8.150 nan 0.000 0.444 772 M N -1.615 117.676 119.600 -0.515 0.000 2.595 772 M HA 0.182 4.673 4.480 0.019 0.000 0.248 772 M C 1.656 177.710 176.300 -0.410 0.000 1.119 772 M CA 1.629 56.346 55.300 -0.972 0.000 1.079 772 M CB -0.241 31.375 32.600 -1.640 0.000 1.472 772 M HN 0.240 nan 8.290 nan 0.000 0.501 773 K N 1.705 121.954 120.400 -0.251 0.000 2.020 773 K HA -0.174 4.157 4.320 0.019 0.000 0.212 773 K C 2.076 178.577 176.600 -0.165 0.000 1.050 773 K CA 2.198 58.333 56.287 -0.254 0.000 0.929 773 K CB -0.334 31.854 32.500 -0.520 0.000 0.714 773 K HN 0.484 nan 8.250 nan 0.000 0.443 774 A N 0.845 123.613 122.820 -0.086 0.000 1.940 774 A HA -0.228 4.103 4.320 0.019 0.000 0.219 774 A C 1.822 179.491 177.584 0.143 0.000 1.176 774 A CA 2.198 54.266 52.037 0.051 0.000 0.631 774 A CB -0.758 18.277 19.000 0.059 0.000 0.814 774 A HN 0.601 nan 8.150 nan 0.000 0.446 775 D N -0.238 120.211 120.400 0.081 0.000 2.097 775 D HA -0.105 4.546 4.640 0.019 0.000 0.197 775 D C 1.771 178.135 176.300 0.107 0.000 0.984 775 D CA 1.387 55.495 54.000 0.179 0.000 0.826 775 D CB -0.177 40.824 40.800 0.334 0.000 0.973 775 D HN 0.470 nan 8.370 nan 0.000 0.460 776 I N 0.214 120.683 120.570 -0.168 0.000 2.226 776 I HA -0.272 3.909 4.170 0.019 0.000 0.245 776 I C 2.378 178.405 176.117 -0.149 0.000 1.100 776 I CA 1.017 62.069 61.300 -0.413 0.000 1.374 776 I CB -0.363 37.308 38.000 -0.549 0.000 1.057 776 I HN 0.157 nan 8.210 nan 0.000 0.413 777 Q N -0.125 119.632 119.800 -0.071 0.000 2.096 777 Q HA -0.248 4.103 4.340 0.019 0.000 0.204 777 Q C 2.139 178.073 176.000 -0.109 0.000 0.982 777 Q CA 1.768 57.521 55.803 -0.083 0.000 0.850 777 Q CB -0.195 28.481 28.738 -0.104 0.000 0.901 777 Q HN 0.602 nan 8.270 nan 0.000 0.422 778 H N -0.987 118.076 119.070 -0.012 0.000 2.395 778 H HA -0.037 4.529 4.556 0.017 0.000 0.299 778 H C 1.985 177.330 175.328 0.028 0.000 1.070 778 H CA 1.134 57.191 56.048 0.015 0.000 1.356 778 H CB 0.186 29.969 29.762 0.034 0.000 1.401 778 H HN -0.015 nan 8.280 nan 0.000 0.524 779 V N 0.371 120.377 119.914 0.154 0.000 2.379 779 V HA -0.157 3.974 4.120 0.019 0.000 0.245 779 V C 2.170 178.283 176.094 0.031 0.000 1.044 779 V CA 1.405 63.786 62.300 0.135 0.000 1.036 779 V CB -0.319 31.672 31.823 0.280 0.000 0.664 779 V HN 0.346 nan 8.190 nan 0.000 0.453 780 L N -0.577 120.622 121.223 -0.040 0.000 2.162 780 L HA 0.001 4.352 4.340 0.019 0.000 0.205 780 L C 1.913 178.683 176.870 -0.167 0.000 1.086 780 L CA 1.522 56.263 54.840 -0.166 0.000 0.778 780 L CB -0.448 41.509 42.059 -0.171 0.000 0.928 780 L HN 0.419 nan 8.230 nan 0.000 0.446 781 N N -0.675 117.983 118.700 -0.069 0.000 2.638 781 N HA 0.084 4.835 4.740 0.019 0.000 0.220 781 N C 1.071 176.551 175.510 -0.049 0.000 1.031 781 N CA 0.270 53.305 53.050 -0.025 0.000 1.062 781 N CB 0.037 38.509 38.487 -0.026 0.000 1.406 781 N HN 0.150 nan 8.380 nan 0.000 0.495 782 G N 0.000 108.730 108.800 -0.116 0.000 5.446 782 G HA2 0.000 3.971 3.960 0.019 0.000 0.244 782 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 782 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 782 G HN 0.000 nan 8.290 nan 0.000 0.925