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 1hqr_1_D DATA FIRST_RESID 503 DATA SEQUENCE KKDISNVKSD LLYAYTITPY DYKDCRVNFS TTHTLNIDTQ KYRGKDYYIS DATA SEQUENCE SEMSYEASQK FKRDDHVDVF GLFYILNSHT GEYIYGGITP AQNNKVNHKL DATA SEQUENCE LGNLFISGES QQNLNNKIIL EKDIVTFQEI DFKIRKYLMD NYKIYDATSP DATA SEQUENCE YVSGRIEIGT KDGKHEQIDL FDSPNEGTRS DIFAKYKDNR IINMKNFSHF DATA SEQUENCE DIYLEK 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 503 K HA 0.000 nan 4.320 nan 0.000 0.191 503 K C 0.000 176.594 176.600 -0.011 0.000 0.988 503 K CA 0.000 nan 56.287 nan 0.000 0.838 503 K CB 0.000 nan 32.500 nan 0.000 1.064 504 K N 0.914 121.308 120.400 -0.010 0.000 3.898 504 K HA -0.124 4.196 4.320 0.000 0.000 0.282 504 K C -0.422 176.171 176.600 -0.011 0.000 1.014 504 K CA 1.140 57.421 56.287 -0.010 0.000 0.848 504 K CB -2.027 30.467 32.500 -0.010 0.000 1.469 504 K HN 1.151 nan 8.250 nan 0.000 0.446 505 D N 1.189 121.581 120.400 -0.013 0.000 2.752 505 D HA -0.125 4.515 4.640 0.000 0.000 0.225 505 D C 1.503 177.791 176.300 -0.020 0.000 1.104 505 D CA 0.743 54.733 54.000 -0.018 0.000 0.832 505 D CB 0.344 41.135 40.800 -0.015 0.000 1.161 505 D HN 0.403 nan 8.370 nan 0.000 0.505 506 I N 3.625 124.175 120.570 -0.033 0.000 2.229 506 I HA -0.328 3.842 4.170 0.000 0.000 0.250 506 I C 2.230 178.333 176.117 -0.023 0.000 1.096 506 I CA 1.715 62.990 61.300 -0.042 0.000 1.358 506 I CB -0.674 37.264 38.000 -0.105 0.000 1.047 506 I HN 0.599 nan 8.210 nan 0.000 0.422 507 S N -0.144 115.542 115.700 -0.023 0.000 2.407 507 S HA -0.285 4.185 4.470 0.000 0.000 0.235 507 S C 1.944 176.541 174.600 -0.005 0.000 1.036 507 S CA 2.289 60.483 58.200 -0.009 0.000 1.013 507 S CB -0.615 62.580 63.200 -0.008 0.000 0.820 507 S HN 0.699 nan 8.310 nan 0.000 0.476 508 N N -0.543 118.153 118.700 -0.007 0.000 2.305 508 N HA 0.005 4.745 4.740 0.000 0.000 0.179 508 N C 1.704 177.201 175.510 -0.021 0.000 1.019 508 N CA 0.953 53.998 53.050 -0.009 0.000 0.869 508 N CB -0.033 38.451 38.487 -0.005 0.000 1.000 508 N HN 0.193 nan 8.380 nan 0.000 0.431 509 V N 2.534 122.442 119.914 -0.010 0.000 2.215 509 V HA -0.363 3.757 4.120 0.000 0.000 0.249 509 V C 2.837 178.907 176.094 -0.040 0.000 1.054 509 V CA 2.679 64.975 62.300 -0.006 0.000 1.012 509 V CB -0.911 30.941 31.823 0.048 0.000 0.639 509 V HN 0.476 nan 8.190 nan 0.000 0.448 510 K N 0.495 120.911 120.400 0.026 0.000 2.015 510 K HA -0.384 3.936 4.320 0.000 0.000 0.220 510 K C 2.332 178.835 176.600 -0.161 0.000 1.055 510 K CA 3.116 59.414 56.287 0.018 0.000 0.951 510 K CB -1.858 30.738 32.500 0.161 0.000 0.725 510 K HN 0.835 nan 8.250 nan 0.000 0.449 511 S N 1.085 116.691 115.700 -0.157 0.000 2.387 511 S HA -0.249 4.221 4.470 0.000 0.000 0.230 511 S C 1.839 176.226 174.600 -0.355 0.000 1.035 511 S CA 1.661 59.648 58.200 -0.355 0.000 1.014 511 S CB -0.425 62.641 63.200 -0.223 0.000 0.836 511 S HN 0.612 nan 8.310 nan 0.000 0.466 512 D N 1.793 122.096 120.400 -0.163 0.000 2.123 512 D HA -0.012 4.628 4.640 0.000 0.000 0.196 512 D C 2.035 178.241 176.300 -0.156 0.000 0.992 512 D CA 1.175 55.115 54.000 -0.100 0.000 0.833 512 D CB -0.365 40.382 40.800 -0.088 0.000 0.954 512 D HN 0.408 nan 8.370 nan 0.000 0.455 513 L N 0.526 121.583 121.223 -0.277 0.000 1.988 513 L HA -0.104 4.236 4.340 0.000 0.000 0.207 513 L C 2.678 179.474 176.870 -0.123 0.000 1.071 513 L CA 0.556 55.203 54.840 -0.321 0.000 0.744 513 L CB -0.555 40.862 42.059 -1.070 0.000 0.893 513 L HN 0.069 nan 8.230 nan 0.000 0.433 514 L N -0.681 120.411 121.223 -0.218 0.000 1.991 514 L HA -0.368 3.972 4.340 0.000 0.000 0.221 514 L C 2.684 179.617 176.870 0.105 0.000 1.079 514 L CA 2.073 56.943 54.840 0.048 0.000 0.778 514 L CB -0.491 41.457 42.059 -0.186 0.000 0.893 514 L HN 0.204 nan 8.230 nan 0.000 0.437 515 Y N -0.533 119.803 120.300 0.062 0.000 2.145 515 Y HA -0.264 4.287 4.550 0.000 0.000 0.286 515 Y C 2.701 178.592 175.900 -0.016 0.000 1.145 515 Y CA 0.545 58.662 58.100 0.028 0.000 1.148 515 Y CB -0.469 37.986 38.460 -0.008 0.000 0.981 515 Y HN 0.417 nan 8.280 nan 0.000 0.507 516 A N 0.008 122.853 122.820 0.041 0.000 1.865 516 A HA -0.254 4.066 4.320 0.000 0.000 0.217 516 A C 1.718 179.260 177.584 -0.071 0.000 1.191 516 A CA 1.713 53.614 52.037 -0.226 0.000 0.623 516 A CB -1.419 17.266 19.000 -0.525 0.000 0.826 516 A HN 0.595 nan 8.150 nan 0.000 0.444 517 Y N 0.439 120.894 120.300 0.258 0.000 2.578 517 Y HA 0.021 4.571 4.550 -0.000 0.000 0.297 517 Y C 0.700 176.771 175.900 0.285 0.000 1.176 517 Y CA 0.772 59.089 58.100 0.362 0.000 1.315 517 Y CB -0.124 38.531 38.460 0.325 0.000 1.031 517 Y HN 0.094 nan 8.280 nan 0.000 0.524 518 T N 3.062 117.809 114.554 0.322 0.000 3.176 518 T HA 0.370 4.720 4.350 0.000 0.000 0.301 518 T C -0.376 174.455 174.700 0.218 0.000 1.115 518 T CA 0.060 62.319 62.100 0.265 0.000 1.027 518 T CB -0.615 68.401 68.868 0.246 0.000 1.063 518 T HN 0.180 nan 8.240 nan 0.000 0.669 519 I N 1.911 122.629 120.570 0.246 0.000 2.984 519 I HA 0.500 4.670 4.170 0.000 0.000 0.303 519 I C -0.882 175.317 176.117 0.137 0.000 1.381 519 I CA -0.818 60.571 61.300 0.148 0.000 0.988 519 I CB 2.386 40.371 38.000 -0.025 0.000 1.307 519 I HN 0.433 nan 8.210 nan 0.000 0.460 520 T N 3.222 117.819 114.554 0.072 0.000 2.771 520 T HA 0.637 4.987 4.350 0.000 0.000 0.281 520 T C -2.508 172.064 174.700 -0.214 0.000 0.982 520 T CA -1.543 60.553 62.100 -0.007 0.000 0.978 520 T CB 1.239 70.142 68.868 0.058 0.000 0.930 520 T HN 0.424 nan 8.240 nan 0.000 0.447 521 P HA 0.190 nan 4.420 nan 0.000 0.274 521 P C -0.847 176.147 177.300 -0.510 0.000 1.246 521 P CA -0.680 61.972 63.100 -0.748 0.000 0.795 521 P CB 0.746 31.664 31.700 -1.303 0.000 1.006 522 Y N 0.336 120.296 120.300 -0.567 0.000 2.336 522 Y HA 0.149 4.699 4.550 0.000 0.000 0.335 522 Y C 0.995 176.400 175.900 -0.826 0.000 1.046 522 Y CA -0.264 57.432 58.100 -0.674 0.000 1.198 522 Y CB 0.858 39.009 38.460 -0.516 0.000 1.182 522 Y HN 0.311 nan 8.280 nan 0.000 0.502 523 D N 4.609 124.576 120.400 -0.722 0.000 2.656 523 D HA 0.141 4.781 4.640 0.000 0.000 0.303 523 D C -1.525 174.493 176.300 -0.469 0.000 1.199 523 D CA -0.346 53.424 54.000 -0.383 0.000 0.797 523 D CB -0.289 40.481 40.800 -0.050 0.000 1.170 523 D HN 0.369 nan 8.370 nan 0.000 0.509 524 Y N 0.986 121.103 120.300 -0.304 0.000 2.326 524 Y HA 0.385 4.935 4.550 0.000 0.000 0.337 524 Y C 0.890 176.615 175.900 -0.291 0.000 1.023 524 Y CA -0.869 56.810 58.100 -0.702 0.000 1.143 524 Y CB 1.343 39.364 38.460 -0.732 0.000 1.183 524 Y HN -0.266 nan 8.280 nan 0.000 0.485 525 K N 2.646 123.059 120.400 0.023 0.000 2.240 525 K HA 0.172 4.492 4.320 0.000 0.000 0.271 525 K C -0.952 175.797 176.600 0.248 0.000 1.018 525 K CA -0.753 55.644 56.287 0.182 0.000 0.874 525 K CB 0.965 33.572 32.500 0.180 0.000 1.098 525 K HN 0.680 nan 8.250 nan 0.000 0.458 526 D N 1.945 122.430 120.400 0.141 0.000 3.437 526 D HA -0.160 4.480 4.640 0.000 0.000 0.243 526 D C -1.386 174.978 176.300 0.107 0.000 1.104 526 D CA 0.379 54.421 54.000 0.069 0.000 1.009 526 D CB -0.807 39.975 40.800 -0.030 0.000 0.937 526 D HN 0.506 nan 8.370 nan 0.000 0.417 527 C N 2.969 122.369 119.300 0.167 0.000 2.779 527 C HA 0.693 5.153 4.460 0.000 0.000 0.314 527 C C 0.739 175.876 174.990 0.245 0.000 1.231 527 C CA -1.017 58.119 59.018 0.196 0.000 1.652 527 C CB 1.929 29.779 27.740 0.182 0.000 2.198 527 C HN 0.437 nan 8.230 nan 0.000 0.483 528 R N 0.523 121.155 120.500 0.221 0.000 2.528 528 R HA 0.590 4.930 4.340 0.000 0.000 0.271 528 R C -1.139 175.205 176.300 0.074 0.000 1.056 528 R CA -0.453 55.745 56.100 0.164 0.000 1.117 528 R CB 0.792 31.154 30.300 0.103 0.000 1.085 528 R HN 0.481 nan 8.270 nan 0.000 0.530 529 V N 3.652 123.588 119.914 0.038 0.000 2.333 529 V HA 0.033 4.153 4.120 0.000 0.000 0.274 529 V C 0.806 176.892 176.094 -0.014 0.000 1.028 529 V CA -0.435 61.860 62.300 -0.010 0.000 0.851 529 V CB 1.042 32.872 31.823 0.011 0.000 1.000 529 V HN 0.728 nan 8.190 nan 0.000 0.456 530 N N 4.320 122.993 118.700 -0.046 0.000 2.028 530 N HA -0.032 4.708 4.740 0.000 0.000 0.194 530 N C 0.321 175.908 175.510 0.129 0.000 1.050 530 N CA 1.678 54.746 53.050 0.029 0.000 0.848 530 N CB 0.007 38.518 38.487 0.040 0.000 1.038 530 N HN 0.710 nan 8.380 nan 0.000 0.423 531 F N -2.354 117.594 119.950 -0.003 0.000 2.692 531 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 531 F C -0.586 175.229 175.800 0.026 0.000 1.123 531 F CA -1.292 56.713 58.000 0.008 0.000 0.961 531 F CB 1.176 40.172 39.000 -0.006 0.000 1.383 531 F HN -0.052 nan 8.300 nan 0.000 0.483 532 S N 0.190 116.081 115.700 0.318 0.000 2.572 532 S HA 0.687 5.157 4.470 0.000 0.000 0.274 532 S C -0.327 174.432 174.600 0.265 0.000 1.150 532 S CA -0.094 58.216 58.200 0.183 0.000 0.944 532 S CB 1.138 64.411 63.200 0.121 0.000 1.071 532 S HN 1.209 nan 8.310 nan 0.000 0.479 533 T N -0.885 113.814 114.554 0.241 0.000 2.586 533 T HA 0.738 5.088 4.350 0.000 0.000 0.224 533 T C 0.946 175.760 174.700 0.191 0.000 0.878 533 T CA 0.829 63.062 62.100 0.222 0.000 1.153 533 T CB 0.318 69.333 68.868 0.245 0.000 1.777 533 T HN 0.364 nan 8.240 nan 0.000 0.522 534 T N -0.146 114.525 114.554 0.195 0.000 3.535 534 T HA 0.218 4.568 4.350 0.000 0.000 0.223 534 T C 2.246 177.052 174.700 0.177 0.000 0.933 534 T CA 1.206 63.448 62.100 0.236 0.000 1.445 534 T CB -1.415 67.616 68.868 0.272 0.000 1.286 534 T HN 0.866 nan 8.240 nan 0.000 0.436 535 H N 1.743 120.903 119.070 0.151 0.000 2.330 535 H HA -0.098 4.458 4.556 0.000 0.000 0.290 535 H C 1.630 177.011 175.328 0.088 0.000 1.111 535 H CA 2.014 58.129 56.048 0.113 0.000 1.226 535 H CB -1.638 28.182 29.762 0.096 0.000 1.355 535 H HN 0.515 nan 8.280 nan 0.000 0.485 536 T N -1.585 113.031 114.554 0.104 0.000 2.893 536 T HA 0.617 4.967 4.350 0.000 0.000 0.281 536 T C -0.075 174.630 174.700 0.010 0.000 1.027 536 T CA 0.059 62.200 62.100 0.068 0.000 0.953 536 T CB 1.550 70.493 68.868 0.125 0.000 1.434 536 T HN 0.718 nan 8.240 nan 0.000 0.597 537 L N 1.130 122.296 121.223 -0.095 0.000 3.688 537 L HA 0.270 4.610 4.340 0.000 0.000 0.258 537 L C -1.546 175.128 176.870 -0.326 0.000 0.993 537 L CA -0.562 54.158 54.840 -0.200 0.000 1.283 537 L CB 1.070 43.020 42.059 -0.182 0.000 1.960 537 L HN 0.582 nan 8.230 nan 0.000 0.652 538 N N 4.914 123.228 118.700 -0.643 0.000 2.472 538 N HA 0.576 5.316 4.740 0.000 0.000 0.277 538 N C -1.199 174.137 175.510 -0.290 0.000 1.081 538 N CA -0.070 52.617 53.050 -0.604 0.000 0.973 538 N CB 1.273 38.972 38.487 -1.313 0.000 1.105 538 N HN 0.509 nan 8.380 nan 0.000 0.470 539 I N 0.929 121.434 120.570 -0.108 0.000 2.466 539 I HA 0.173 4.343 4.170 0.000 0.000 0.289 539 I C 0.378 176.516 176.117 0.035 0.000 1.026 539 I CA -0.613 60.667 61.300 -0.033 0.000 1.078 539 I CB 1.817 39.806 38.000 -0.018 0.000 1.249 539 I HN 0.473 nan 8.210 nan 0.000 0.429 540 D N 3.206 123.630 120.400 0.040 0.000 2.498 540 D HA 0.229 4.869 4.640 0.000 0.000 0.229 540 D C 1.107 177.440 176.300 0.056 0.000 1.188 540 D CA -0.177 53.859 54.000 0.061 0.000 1.028 540 D CB -0.116 40.714 40.800 0.050 0.000 1.087 540 D HN 0.749 nan 8.370 nan 0.000 0.510 541 T N -1.548 113.013 114.554 0.011 0.000 3.722 541 T HA -0.009 4.341 4.350 0.000 0.000 0.247 541 T C 1.403 176.078 174.700 -0.042 0.000 1.004 541 T CA -0.060 61.988 62.100 -0.086 0.000 0.947 541 T CB -0.058 68.526 68.868 -0.473 0.000 1.114 541 T HN 0.540 nan 8.240 nan 0.000 0.633 542 Q N 1.825 121.633 119.800 0.014 0.000 2.096 542 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 542 Q C 1.994 177.954 176.000 -0.065 0.000 0.982 542 Q CA 1.574 57.373 55.803 -0.007 0.000 0.850 542 Q CB -0.241 28.502 28.738 0.009 0.000 0.901 542 Q HN 0.838 nan 8.270 nan 0.000 0.422 543 K N -1.329 119.009 120.400 -0.102 0.000 2.591 543 K HA -0.030 4.290 4.320 0.000 0.000 0.197 543 K C 0.252 176.599 176.600 -0.422 0.000 1.026 543 K CA 0.588 56.730 56.287 -0.242 0.000 1.127 543 K CB 0.186 32.514 32.500 -0.286 0.000 0.871 543 K HN 0.186 nan 8.250 nan 0.000 0.507 544 Y N -0.691 119.508 120.300 -0.168 0.000 2.972 544 Y HA 0.232 4.782 4.550 0.000 0.000 0.229 544 Y C 2.215 177.993 175.900 -0.203 0.000 0.980 544 Y CA -0.502 57.489 58.100 -0.183 0.000 1.475 544 Y CB 0.308 38.575 38.460 -0.321 0.000 1.459 544 Y HN -0.116 nan 8.280 nan 0.000 0.460 545 R N 0.345 120.775 120.500 -0.117 0.000 2.046 545 R HA 0.379 4.719 4.340 0.000 0.000 0.223 545 R C 0.548 176.631 176.300 -0.362 0.000 1.179 545 R CA 1.269 57.231 56.100 -0.229 0.000 0.952 545 R CB -0.539 29.616 30.300 -0.242 0.000 0.843 545 R HN 0.461 nan 8.270 nan 0.000 0.439 546 G N -2.260 106.292 108.800 -0.412 0.000 2.561 546 G HA2 0.223 4.183 3.960 0.000 0.000 0.310 546 G HA3 0.223 4.183 3.960 0.000 0.000 0.310 546 G C -1.707 173.098 174.900 -0.159 0.000 1.292 546 G CA -0.597 44.272 45.100 -0.384 0.000 0.811 546 G HN 0.074 nan 8.290 nan 0.000 0.482 547 K N 0.178 120.519 120.400 -0.097 0.000 2.349 547 K HA 0.453 4.773 4.320 0.000 0.000 0.289 547 K C 0.183 176.854 176.600 0.118 0.000 1.064 547 K CA 1.030 57.321 56.287 0.006 0.000 0.947 547 K CB -0.256 32.239 32.500 -0.008 0.000 1.007 547 K HN 0.754 nan 8.250 nan 0.000 0.478 548 D N 0.793 121.274 120.400 0.135 0.000 2.981 548 D HA -0.150 4.490 4.640 0.000 0.000 0.203 548 D C -0.445 176.031 176.300 0.293 0.000 1.049 548 D CA 1.155 55.257 54.000 0.170 0.000 1.003 548 D CB -1.821 39.060 40.800 0.134 0.000 1.085 548 D HN 0.587 nan 8.370 nan 0.000 0.432 549 Y N -0.015 120.327 120.300 0.069 0.000 2.289 549 Y HA 0.557 5.107 4.550 0.000 0.000 0.332 549 Y C 0.902 176.911 175.900 0.181 0.000 1.324 549 Y CA -0.222 57.929 58.100 0.084 0.000 1.478 549 Y CB 0.482 38.902 38.460 -0.067 0.000 1.378 549 Y HN 0.176 nan 8.280 nan 0.000 0.558 550 Y N -2.481 117.760 120.300 -0.098 0.000 2.981 550 Y HA 0.638 5.188 4.550 -0.000 0.000 0.359 550 Y C -2.204 173.551 175.900 -0.242 0.000 1.359 550 Y CA -1.716 56.292 58.100 -0.154 0.000 1.105 550 Y CB 0.877 39.259 38.460 -0.129 0.000 1.840 550 Y HN 0.250 nan 8.280 nan 0.000 0.426 551 I N 1.824 122.285 120.570 -0.182 0.000 2.571 551 I HA 0.514 4.684 4.170 0.000 0.000 0.289 551 I C -0.779 175.240 176.117 -0.163 0.000 1.115 551 I CA -0.616 60.505 61.300 -0.300 0.000 1.045 551 I CB 1.656 39.597 38.000 -0.098 0.000 1.238 551 I HN 0.962 nan 8.210 nan 0.000 0.424 552 S N 3.890 119.413 115.700 -0.295 0.000 2.461 552 S HA 0.478 4.948 4.470 0.000 0.000 0.322 552 S C -0.007 174.573 174.600 -0.033 0.000 1.063 552 S CA -0.411 57.731 58.200 -0.096 0.000 1.120 552 S CB 0.914 64.114 63.200 0.001 0.000 0.968 552 S HN 0.481 nan 8.310 nan 0.000 0.467 553 S N 2.912 118.585 115.700 -0.046 0.000 2.422 553 S HA 0.359 4.829 4.470 0.000 0.000 0.298 553 S C -0.369 174.207 174.600 -0.040 0.000 1.118 553 S CA -0.484 57.698 58.200 -0.030 0.000 1.083 553 S CB 0.242 63.395 63.200 -0.078 0.000 0.971 553 S HN 0.631 nan 8.310 nan 0.000 0.478 554 E N 4.609 124.764 120.200 -0.076 0.000 2.289 554 E HA 0.392 4.742 4.350 0.000 0.000 0.278 554 E C 0.122 176.696 176.600 -0.043 0.000 1.032 554 E CA 0.049 56.373 56.400 -0.126 0.000 0.854 554 E CB 1.228 30.672 29.700 -0.426 0.000 1.046 554 E HN 0.828 nan 8.360 nan 0.000 0.409 555 M N -1.066 118.550 119.600 0.028 0.000 2.603 555 M HA 0.363 4.843 4.480 0.000 0.000 0.275 555 M C -0.248 176.123 176.300 0.119 0.000 1.226 555 M CA -1.038 54.316 55.300 0.090 0.000 0.870 555 M CB 1.562 34.204 32.600 0.070 0.000 1.716 555 M HN 0.253 nan 8.290 nan 0.000 0.482 556 S N 0.794 116.577 115.700 0.139 0.000 2.563 556 S HA 0.000 4.470 4.470 0.000 0.000 0.269 556 S C 0.610 175.318 174.600 0.181 0.000 1.364 556 S CA 0.242 58.535 58.200 0.155 0.000 1.010 556 S CB 0.319 63.602 63.200 0.139 0.000 0.877 556 S HN 0.832 nan 8.310 nan 0.000 0.549 557 Y N 2.091 122.439 120.300 0.079 0.000 2.049 557 Y HA -0.137 4.413 4.550 -0.000 0.000 0.277 557 Y C 2.148 178.102 175.900 0.090 0.000 1.143 557 Y CA 2.506 60.653 58.100 0.079 0.000 1.115 557 Y CB -1.161 37.337 38.460 0.063 0.000 0.975 557 Y HN 0.829 nan 8.280 nan 0.000 0.487 558 E N 0.653 120.826 120.200 -0.046 0.000 2.113 558 E HA -0.319 4.031 4.350 0.000 0.000 0.210 558 E C 2.357 178.901 176.600 -0.093 0.000 1.040 558 E CA 2.215 58.539 56.400 -0.126 0.000 0.847 558 E CB -1.042 28.672 29.700 0.023 0.000 0.755 558 E HN 0.583 nan 8.360 nan 0.000 0.459 559 A N 0.182 123.022 122.820 0.034 0.000 1.897 559 A HA -0.012 4.308 4.320 0.000 0.000 0.215 559 A C 2.464 180.169 177.584 0.201 0.000 1.181 559 A CA 1.890 54.013 52.037 0.142 0.000 0.620 559 A CB -1.069 18.043 19.000 0.187 0.000 0.821 559 A HN 0.341 nan 8.150 nan 0.000 0.443 560 S N -1.552 114.216 115.700 0.113 0.000 2.528 560 S HA 0.099 4.569 4.470 0.000 0.000 0.244 560 S C 1.821 176.482 174.600 0.102 0.000 0.982 560 S CA 1.960 60.232 58.200 0.120 0.000 0.953 560 S CB -0.529 62.744 63.200 0.122 0.000 0.754 560 S HN 0.916 nan 8.310 nan 0.000 0.529 561 Q N 0.228 120.020 119.800 -0.014 0.000 2.246 561 Q HA 0.289 4.629 4.340 0.000 0.000 0.222 561 Q C 1.779 177.764 176.000 -0.025 0.000 0.851 561 Q CA 0.407 56.173 55.803 -0.063 0.000 0.945 561 Q CB -0.412 28.143 28.738 -0.305 0.000 1.122 561 Q HN 0.745 nan 8.270 nan 0.000 0.508 562 K N -0.576 119.815 120.400 -0.016 0.000 2.296 562 K HA 0.166 4.486 4.320 0.000 0.000 0.200 562 K C -0.471 175.961 176.600 -0.279 0.000 1.048 562 K CA 0.265 56.424 56.287 -0.214 0.000 0.966 562 K CB 0.192 32.451 32.500 -0.403 0.000 0.754 562 K HN 0.465 nan 8.250 nan 0.000 0.466 563 F N 1.152 121.097 119.950 -0.010 0.000 2.399 563 F HA 0.374 4.901 4.527 0.000 0.000 0.328 563 F C -0.032 175.770 175.800 0.004 0.000 1.084 563 F CA -0.937 57.065 58.000 0.002 0.000 1.053 563 F CB 1.018 40.022 39.000 0.007 0.000 1.209 563 F HN -0.396 nan 8.300 nan 0.000 0.502 564 K N 0.459 120.968 120.400 0.182 0.000 2.527 564 K HA 0.333 4.653 4.320 0.000 0.000 0.260 564 K C -0.668 175.983 176.600 0.085 0.000 0.937 564 K CA -1.039 55.316 56.287 0.112 0.000 0.826 564 K CB 1.847 34.389 32.500 0.069 0.000 1.359 564 K HN 0.541 nan 8.250 nan 0.000 0.434 565 R N 1.417 121.963 120.500 0.077 0.000 2.531 565 R HA -0.170 4.170 4.340 0.000 0.000 0.273 565 R C 0.318 176.631 176.300 0.021 0.000 0.974 565 R CA 2.537 58.671 56.100 0.057 0.000 1.088 565 R CB -0.399 29.946 30.300 0.074 0.000 0.880 565 R HN 0.936 nan 8.270 nan 0.000 0.426 566 D N -0.071 120.327 120.400 -0.004 0.000 2.758 566 D HA -0.211 4.430 4.640 0.000 0.000 0.191 566 D C -0.071 176.151 176.300 -0.131 0.000 1.036 566 D CA 1.801 55.762 54.000 -0.066 0.000 1.030 566 D CB -1.602 39.164 40.800 -0.057 0.000 1.109 566 D HN 0.805 nan 8.370 nan 0.000 0.430 567 D N -0.589 119.787 120.400 -0.041 0.000 2.423 567 D HA 0.471 5.111 4.640 0.000 0.000 0.238 567 D C 0.135 176.449 176.300 0.022 0.000 1.142 567 D CA 0.285 54.284 54.000 -0.002 0.000 0.884 567 D CB 0.310 41.174 40.800 0.107 0.000 1.199 567 D HN 0.772 nan 8.370 nan 0.000 0.438 568 H N -0.097 119.022 119.070 0.082 0.000 2.488 568 H HA 0.580 5.136 4.556 0.000 0.000 0.322 568 H C -0.442 174.949 175.328 0.105 0.000 1.078 568 H CA -0.793 55.304 56.048 0.081 0.000 1.260 568 H CB 1.519 31.319 29.762 0.064 0.000 1.425 568 H HN 0.029 nan 8.280 nan 0.000 0.471 569 V N 3.261 123.319 119.914 0.241 0.000 3.188 569 V HA 0.210 4.330 4.120 0.000 0.000 0.305 569 V C -1.391 174.785 176.094 0.136 0.000 1.232 569 V CA -0.807 61.605 62.300 0.187 0.000 1.043 569 V CB 2.670 34.605 31.823 0.187 0.000 1.068 569 V HN 0.771 nan 8.190 nan 0.000 0.439 570 D N 2.171 122.641 120.400 0.116 0.000 2.256 570 D HA 0.568 5.208 4.640 0.000 0.000 0.240 570 D C -0.590 175.755 176.300 0.076 0.000 1.062 570 D CA 0.098 54.152 54.000 0.090 0.000 0.832 570 D CB 1.971 42.812 40.800 0.069 0.000 1.135 570 D HN 0.377 nan 8.370 nan 0.000 0.484 571 V N 2.420 122.373 119.914 0.065 0.000 2.532 571 V HA 0.542 4.662 4.120 0.000 0.000 0.295 571 V C -0.542 175.585 176.094 0.055 0.000 1.041 571 V CA -0.796 61.527 62.300 0.039 0.000 0.926 571 V CB 1.546 33.389 31.823 0.033 0.000 0.992 571 V HN 0.470 nan 8.190 nan 0.000 0.457 572 F N 3.168 123.036 119.950 -0.136 0.000 3.483 572 F HA 0.678 5.205 4.527 -0.000 0.000 0.402 572 F C 0.046 175.725 175.800 -0.202 0.000 1.202 572 F CA -0.190 57.697 58.000 -0.188 0.000 1.337 572 F CB 0.859 39.760 39.000 -0.166 0.000 2.157 572 F HN 0.659 nan 8.300 nan 0.000 0.723 573 G N 3.911 112.410 108.800 -0.502 0.000 2.612 573 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 573 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 573 G C -1.806 172.784 174.900 -0.516 0.000 1.336 573 G CA -0.912 43.940 45.100 -0.413 0.000 0.953 573 G HN 0.415 nan 8.290 nan 0.000 0.482 574 L N 1.740 122.664 121.223 -0.498 0.000 2.276 574 L HA 0.415 4.755 4.340 0.000 0.000 0.286 574 L C 0.459 177.262 176.870 -0.111 0.000 1.061 574 L CA -0.841 53.676 54.840 -0.538 0.000 0.807 574 L CB 0.852 42.357 42.059 -0.923 0.000 1.177 574 L HN 0.662 nan 8.230 nan 0.000 0.429 575 F N 2.394 122.256 119.950 -0.146 0.000 2.435 575 F HA 0.277 4.804 4.527 0.000 0.000 0.316 575 F C 0.524 176.564 175.800 0.400 0.000 1.220 575 F CA -0.485 57.566 58.000 0.085 0.000 1.241 575 F CB 0.217 39.074 39.000 -0.240 0.000 1.234 575 F HN 0.495 nan 8.300 nan 0.000 0.569 576 Y N -0.747 119.861 120.300 0.513 0.000 2.791 576 Y HA 0.644 5.194 4.550 0.000 0.000 0.263 576 Y C -0.892 175.225 175.900 0.361 0.000 1.089 576 Y CA -1.434 56.859 58.100 0.321 0.000 1.253 576 Y CB -0.600 38.038 38.460 0.298 0.000 1.360 576 Y HN 0.447 nan 8.280 nan 0.000 0.569 577 I N 1.227 121.864 120.570 0.112 0.000 2.842 577 I HA 0.433 4.603 4.170 0.000 0.000 0.297 577 I C -1.367 174.685 176.117 -0.110 0.000 1.380 577 I CA -0.896 60.360 61.300 -0.073 0.000 1.018 577 I CB 3.161 40.951 38.000 -0.349 0.000 1.311 577 I HN 0.120 nan 8.210 nan 0.000 0.439 578 L N 2.555 123.688 121.223 -0.150 0.000 2.223 578 L HA 0.426 4.766 4.340 0.000 0.000 0.243 578 L C -0.302 176.495 176.870 -0.120 0.000 1.105 578 L CA -0.550 54.165 54.840 -0.208 0.000 0.943 578 L CB 1.835 43.685 42.059 -0.347 0.000 1.542 578 L HN 0.908 nan 8.230 nan 0.000 0.437 579 N N -0.896 117.747 118.700 -0.095 0.000 2.693 579 N HA -0.224 4.516 4.740 0.000 0.000 0.250 579 N C -0.804 174.668 175.510 -0.064 0.000 1.033 579 N CA 1.141 54.163 53.050 -0.048 0.000 0.747 579 N CB -1.631 36.834 38.487 -0.036 0.000 0.964 579 N HN 0.391 nan 8.380 nan 0.000 0.540 580 S N -0.259 115.396 115.700 -0.075 0.000 2.979 580 S HA 0.207 4.677 4.470 0.000 0.000 0.210 580 S C 0.222 174.773 174.600 -0.080 0.000 1.364 580 S CA -0.021 58.092 58.200 -0.145 0.000 1.208 580 S CB -0.496 62.635 63.200 -0.115 0.000 1.167 580 S HN 0.648 nan 8.310 nan 0.000 0.519 581 H N 0.726 119.763 119.070 -0.055 0.000 1.452 581 H HA -0.261 4.295 4.556 0.000 0.000 0.090 581 H C 1.535 176.681 175.328 -0.304 0.000 0.626 581 H CA 1.434 57.432 56.048 -0.084 0.000 1.901 581 H CB -1.433 28.308 29.762 -0.035 0.000 2.257 581 H HN 0.553 nan 8.280 nan 0.000 0.961 582 T N -0.097 114.319 114.554 -0.229 0.000 3.044 582 T HA 0.311 4.662 4.350 0.000 0.000 0.250 582 T C 1.018 175.182 174.700 -0.893 0.000 1.081 582 T CA 0.480 62.047 62.100 -0.888 0.000 1.040 582 T CB 0.380 69.102 68.868 -0.243 0.000 0.962 582 T HN 0.716 nan 8.240 nan 0.000 0.506 583 G N 0.309 108.776 108.800 -0.555 0.000 2.451 583 G HA2 0.611 4.571 3.960 0.000 0.000 0.303 583 G HA3 0.611 4.571 3.960 0.000 0.000 0.303 583 G C -1.150 173.216 174.900 -0.890 0.000 1.166 583 G CA -0.607 43.863 45.100 -1.050 0.000 0.884 583 G HN 0.377 nan 8.290 nan 0.000 0.514 584 E N -0.627 118.764 120.200 -1.348 0.000 2.290 584 E HA 0.392 4.742 4.350 0.000 0.000 0.274 584 E C -1.732 174.273 176.600 -0.991 0.000 0.889 584 E CA -0.538 55.394 56.400 -0.781 0.000 0.760 584 E CB 2.130 31.462 29.700 -0.613 0.000 1.206 584 E HN 0.468 nan 8.360 nan 0.000 0.419 585 Y N 3.012 123.289 120.300 -0.040 0.000 2.361 585 Y HA 0.553 5.103 4.550 -0.000 0.000 0.337 585 Y C 0.119 176.191 175.900 0.287 0.000 0.965 585 Y CA -0.934 57.168 58.100 0.003 0.000 1.091 585 Y CB 0.875 39.209 38.460 -0.210 0.000 1.182 585 Y HN 0.391 nan 8.280 nan 0.000 0.450 586 I N -1.546 119.333 120.570 0.516 0.000 3.343 586 I HA 0.687 4.857 4.170 0.000 0.000 0.315 586 I C -1.903 174.391 176.117 0.294 0.000 1.153 586 I CA -1.599 60.049 61.300 0.579 0.000 0.952 586 I CB 2.618 40.807 38.000 0.315 0.000 1.287 586 I HN 0.271 nan 8.210 nan 0.000 0.472 587 Y N 1.232 121.637 120.300 0.174 0.000 2.341 587 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 587 Y C 1.007 176.964 175.900 0.095 0.000 0.965 587 Y CA 0.364 58.523 58.100 0.098 0.000 1.108 587 Y CB 1.342 39.846 38.460 0.073 0.000 1.180 587 Y HN 1.057 nan 8.280 nan 0.000 0.458 588 G N 2.026 110.928 108.800 0.170 0.000 2.594 588 G HA2 0.013 3.973 3.960 0.000 0.000 0.297 588 G HA3 0.013 3.973 3.960 0.000 0.000 0.297 588 G C 0.912 175.833 174.900 0.035 0.000 1.273 588 G CA 0.421 45.580 45.100 0.097 0.000 0.974 588 G HN 1.938 nan 8.290 nan 0.000 0.552 589 G N -2.526 106.289 108.800 0.024 0.000 2.147 589 G HA2 0.045 4.005 3.960 0.000 0.000 0.244 589 G HA3 0.045 4.005 3.960 0.000 0.000 0.244 589 G C 0.105 175.016 174.900 0.019 0.000 1.005 589 G CA 0.745 45.854 45.100 0.014 0.000 0.713 589 G HN 1.566 nan 8.290 nan 0.000 0.515 590 I N 1.699 122.259 120.570 -0.017 0.000 2.418 590 I HA 0.620 4.790 4.170 0.000 0.000 0.287 590 I C 0.486 176.673 176.117 0.117 0.000 1.008 590 I CA -0.440 60.820 61.300 -0.068 0.000 1.104 590 I CB 1.059 38.815 38.000 -0.408 0.000 1.264 590 I HN 0.358 nan 8.210 nan 0.000 0.438 591 T N 3.564 118.231 114.554 0.188 0.000 2.903 591 T HA 0.638 4.988 4.350 0.000 0.000 0.299 591 T C -3.024 171.828 174.700 0.253 0.000 1.093 591 T CA -2.379 59.877 62.100 0.260 0.000 1.002 591 T CB 2.108 71.053 68.868 0.128 0.000 1.127 591 T HN 0.130 nan 8.240 nan 0.000 0.488 592 P HA 0.273 nan 4.420 nan 0.000 0.261 592 P C 0.016 177.388 177.300 0.120 0.000 1.173 592 P CA 0.077 63.266 63.100 0.149 0.000 0.760 592 P CB -0.028 31.710 31.700 0.063 0.000 0.783 593 A N 3.410 126.308 122.820 0.128 0.000 2.555 593 A HA 0.051 4.371 4.320 0.000 0.000 0.233 593 A C 0.479 178.099 177.584 0.060 0.000 1.060 593 A CA 0.322 52.415 52.037 0.093 0.000 0.759 593 A CB -0.274 18.782 19.000 0.092 0.000 0.995 593 A HN 0.534 nan 8.150 nan 0.000 0.506 594 Q N 0.990 120.815 119.800 0.041 0.000 2.274 594 Q HA 0.313 4.653 4.340 0.000 0.000 0.256 594 Q C 0.211 176.221 176.000 0.017 0.000 0.927 594 Q CA -0.166 55.653 55.803 0.026 0.000 0.939 594 Q CB 0.829 29.576 28.738 0.016 0.000 1.201 594 Q HN 0.735 nan 8.270 nan 0.000 0.426 595 N N 2.416 121.124 118.700 0.014 0.000 2.499 595 N HA 0.072 4.812 4.740 0.000 0.000 0.182 595 N C -0.647 174.862 175.510 -0.000 0.000 1.034 595 N CA 0.355 53.409 53.050 0.006 0.000 0.882 595 N CB 0.242 38.735 38.487 0.011 0.000 1.125 595 N HN 0.575 nan 8.380 nan 0.000 0.436 596 N N 1.366 120.066 118.700 -0.001 0.000 2.479 596 N HA 0.079 4.819 4.740 0.000 0.000 0.285 596 N C -0.294 175.206 175.510 -0.017 0.000 1.075 596 N CA -0.134 52.911 53.050 -0.009 0.000 0.967 596 N CB 1.356 39.838 38.487 -0.009 0.000 1.137 596 N HN -0.193 nan 8.380 nan 0.000 0.472 597 K N 0.577 120.963 120.400 -0.023 0.000 2.401 597 K HA 0.230 4.550 4.320 0.000 0.000 0.278 597 K C 0.165 176.730 176.600 -0.058 0.000 1.018 597 K CA -0.549 55.717 56.287 -0.034 0.000 0.981 597 K CB 0.902 33.382 32.500 -0.032 0.000 0.933 597 K HN 0.475 nan 8.250 nan 0.000 0.477 598 V N 1.888 121.754 119.914 -0.080 0.000 3.181 598 V HA 0.643 4.763 4.120 0.000 0.000 0.308 598 V C -1.725 174.255 176.094 -0.190 0.000 1.214 598 V CA -0.852 61.355 62.300 -0.154 0.000 1.053 598 V CB 2.763 34.495 31.823 -0.152 0.000 1.069 598 V HN 0.989 nan 8.190 nan 0.000 0.441 599 N N 2.055 120.558 118.700 -0.329 0.000 2.493 599 N HA 0.437 5.177 4.740 0.000 0.000 0.279 599 N C -1.882 173.393 175.510 -0.392 0.000 1.082 599 N CA -0.522 52.373 53.050 -0.257 0.000 0.963 599 N CB 1.377 39.772 38.487 -0.153 0.000 1.627 599 N HN 0.750 nan 8.380 nan 0.000 0.499 600 H N 1.186 120.191 119.070 -0.108 0.000 2.792 600 H HA 0.243 4.799 4.556 0.000 0.000 0.298 600 H C -0.303 174.942 175.328 -0.138 0.000 1.042 600 H CA -0.337 55.634 56.048 -0.129 0.000 1.300 600 H CB 1.497 31.151 29.762 -0.179 0.000 1.431 600 H HN 0.233 nan 8.280 nan 0.000 0.496 601 K N 4.421 124.818 120.400 -0.005 0.000 2.349 601 K HA 0.244 4.564 4.320 0.000 0.000 0.289 601 K C 0.286 176.867 176.600 -0.032 0.000 1.064 601 K CA -0.285 55.984 56.287 -0.030 0.000 0.947 601 K CB 1.218 33.700 32.500 -0.030 0.000 1.007 601 K HN 0.339 nan 8.250 nan 0.000 0.478 602 L N 4.521 125.719 121.223 -0.041 0.000 2.371 602 L HA 0.318 4.658 4.340 0.000 0.000 0.272 602 L C 0.204 177.100 176.870 0.043 0.000 1.124 602 L CA -0.667 54.173 54.840 0.001 0.000 0.816 602 L CB 0.167 42.288 42.059 0.102 0.000 1.129 602 L HN 0.407 nan 8.230 nan 0.000 0.448 603 L N 1.701 122.937 121.223 0.022 0.000 2.334 603 L HA 0.843 5.183 4.340 0.000 0.000 0.275 603 L C 0.355 176.909 176.870 -0.527 0.000 1.036 603 L CA -0.436 54.326 54.840 -0.130 0.000 0.807 603 L CB 1.709 43.744 42.059 -0.040 0.000 1.231 603 L HN 0.735 nan 8.230 nan 0.000 0.438 604 G N 0.843 109.246 108.800 -0.661 0.000 2.732 604 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 604 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 604 G C -1.759 172.834 174.900 -0.513 0.000 1.448 604 G CA -0.634 43.798 45.100 -1.113 0.000 0.911 604 G HN 0.430 nan 8.290 nan 0.000 0.528 605 N N 0.036 118.516 118.700 -0.367 0.000 2.399 605 N HA 0.521 5.261 4.740 0.000 0.000 0.295 605 N C -1.179 174.090 175.510 -0.402 0.000 1.048 605 N CA -0.551 52.260 53.050 -0.398 0.000 0.886 605 N CB 2.570 40.829 38.487 -0.380 0.000 1.185 605 N HN 0.414 nan 8.380 nan 0.000 0.487 606 L N 3.023 123.934 121.223 -0.520 0.000 2.384 606 L HA 0.512 4.852 4.340 0.000 0.000 0.261 606 L C -1.613 174.979 176.870 -0.463 0.000 1.024 606 L CA -0.498 54.121 54.840 -0.368 0.000 0.899 606 L CB -0.312 41.616 42.059 -0.218 0.000 1.243 606 L HN 0.298 nan 8.230 nan 0.000 0.449 607 F N 5.420 125.199 119.950 -0.286 0.000 2.411 607 F HA 0.484 5.011 4.527 0.001 0.000 0.355 607 F C 0.354 176.088 175.800 -0.109 0.000 1.117 607 F CA -0.352 57.510 58.000 -0.230 0.000 1.139 607 F CB 0.801 39.564 39.000 -0.395 0.000 1.120 607 F HN 0.214 nan 8.300 nan 0.000 0.493 608 I N 2.873 123.530 120.570 0.145 0.000 2.355 608 I HA 0.274 4.444 4.170 0.000 0.000 0.288 608 I C 0.540 176.774 176.117 0.195 0.000 0.999 608 I CA -0.562 60.847 61.300 0.181 0.000 1.163 608 I CB 1.372 39.493 38.000 0.203 0.000 1.316 608 I HN 0.801 nan 8.210 nan 0.000 0.454 609 S N 4.787 120.611 115.700 0.207 0.000 2.780 609 S HA 0.368 4.838 4.470 0.000 0.000 0.339 609 S C 1.181 175.857 174.600 0.126 0.000 1.183 609 S CA 0.812 59.109 58.200 0.161 0.000 1.358 609 S CB -0.363 62.925 63.200 0.146 0.000 1.167 609 S HN 1.095 nan 8.310 nan 0.000 0.556 610 G N 2.289 111.155 108.800 0.109 0.000 2.796 610 G HA2 -0.111 3.849 3.960 0.000 0.000 0.198 610 G HA3 -0.111 3.849 3.960 0.000 0.000 0.198 610 G C 0.063 175.011 174.900 0.080 0.000 1.062 610 G CA 0.016 45.164 45.100 0.081 0.000 0.752 610 G HN 0.655 nan 8.290 nan 0.000 0.487 611 E N 1.101 121.362 120.200 0.100 0.000 2.292 611 E HA 0.566 4.916 4.350 0.000 0.000 0.258 611 E C 0.461 177.109 176.600 0.079 0.000 1.115 611 E CA -0.045 56.408 56.400 0.088 0.000 0.929 611 E CB 1.194 30.961 29.700 0.111 0.000 1.161 611 E HN 0.472 nan 8.360 nan 0.000 0.453 612 S N 0.367 116.101 115.700 0.057 0.000 2.603 612 S HA 0.083 4.553 4.470 0.000 0.000 0.268 612 S C 0.216 174.822 174.600 0.010 0.000 1.317 612 S CA -0.843 57.381 58.200 0.040 0.000 1.012 612 S CB 0.681 63.897 63.200 0.026 0.000 0.926 612 S HN 0.386 nan 8.310 nan 0.000 0.539 613 Q N 0.931 120.723 119.800 -0.014 0.000 2.428 613 Q HA 0.152 4.492 4.340 0.000 0.000 0.276 613 Q C -0.153 175.760 176.000 -0.144 0.000 1.059 613 Q CA 0.511 56.230 55.803 -0.140 0.000 0.923 613 Q CB 0.282 28.935 28.738 -0.142 0.000 1.283 613 Q HN 0.726 nan 8.270 nan 0.000 0.447 614 Q N 1.304 120.964 119.800 -0.233 0.000 2.386 614 Q HA 0.263 4.603 4.340 0.000 0.000 0.274 614 Q C -1.915 173.960 176.000 -0.207 0.000 1.011 614 Q CA -0.701 55.017 55.803 -0.142 0.000 0.867 614 Q CB 1.555 30.265 28.738 -0.046 0.000 1.409 614 Q HN 0.751 nan 8.270 nan 0.000 0.395 615 N N 2.497 121.109 118.700 -0.148 0.000 2.321 615 N HA 0.416 5.156 4.740 0.000 0.000 0.299 615 N C -0.831 174.620 175.510 -0.098 0.000 1.048 615 N CA -0.718 52.230 53.050 -0.170 0.000 0.836 615 N CB 1.231 39.611 38.487 -0.179 0.000 1.269 615 N HN 0.531 nan 8.380 nan 0.000 0.486 616 L N 0.968 122.125 121.223 -0.109 0.000 3.064 616 L HA 0.307 4.647 4.340 0.000 0.000 0.233 616 L C 0.014 176.825 176.870 -0.098 0.000 1.333 616 L CA -0.544 54.265 54.840 -0.052 0.000 1.140 616 L CB -1.029 41.046 42.059 0.027 0.000 1.519 616 L HN 0.558 nan 8.230 nan 0.000 0.493 617 N N 1.113 119.747 118.700 -0.110 0.000 2.416 617 N HA -0.007 4.733 4.740 0.000 0.000 0.246 617 N C 0.192 175.661 175.510 -0.069 0.000 1.260 617 N CA -0.369 52.621 53.050 -0.101 0.000 0.897 617 N CB 0.185 38.619 38.487 -0.090 0.000 1.110 617 N HN 0.336 nan 8.380 nan 0.000 0.439 618 N N -0.561 118.106 118.700 -0.055 0.000 2.701 618 N HA -0.264 4.476 4.740 0.000 0.000 0.252 618 N C 0.162 175.635 175.510 -0.061 0.000 1.002 618 N CA 1.243 54.265 53.050 -0.047 0.000 0.758 618 N CB -1.049 37.415 38.487 -0.039 0.000 0.937 618 N HN 0.731 nan 8.380 nan 0.000 0.538 619 K N -0.347 119.996 120.400 -0.096 0.000 2.374 619 K HA 0.407 4.727 4.320 0.000 0.000 0.202 619 K C 0.620 177.106 176.600 -0.190 0.000 1.040 619 K CA 0.429 56.621 56.287 -0.158 0.000 1.085 619 K CB 0.781 33.111 32.500 -0.283 0.000 0.873 619 K HN 0.365 nan 8.250 nan 0.000 0.539 620 I N 0.705 121.199 120.570 -0.127 0.000 2.607 620 I HA 0.473 4.643 4.170 0.000 0.000 0.290 620 I C -1.645 174.421 176.117 -0.085 0.000 1.129 620 I CA -1.320 59.910 61.300 -0.117 0.000 1.042 620 I CB 2.375 40.288 38.000 -0.144 0.000 1.242 620 I HN -0.038 nan 8.210 nan 0.000 0.421 621 I N 6.728 127.249 120.570 -0.082 0.000 2.418 621 I HA 0.396 4.566 4.170 0.000 0.000 0.287 621 I C -0.482 175.577 176.117 -0.096 0.000 1.008 621 I CA -0.099 61.155 61.300 -0.077 0.000 1.104 621 I CB 1.677 39.642 38.000 -0.059 0.000 1.264 621 I HN 0.293 nan 8.210 nan 0.000 0.438 622 L N 6.111 127.274 121.223 -0.100 0.000 2.307 622 L HA 0.472 4.812 4.340 0.000 0.000 0.282 622 L C 0.719 177.557 176.870 -0.052 0.000 1.051 622 L CA -0.353 54.413 54.840 -0.122 0.000 0.804 622 L CB 1.003 42.952 42.059 -0.184 0.000 1.197 622 L HN 0.589 nan 8.230 nan 0.000 0.431 623 E N 2.662 122.812 120.200 -0.083 0.000 2.496 623 E HA 0.181 4.531 4.350 0.000 0.000 0.202 623 E C -0.824 175.757 176.600 -0.032 0.000 1.021 623 E CA -0.044 56.322 56.400 -0.056 0.000 1.015 623 E CB 0.554 30.215 29.700 -0.065 0.000 1.102 623 E HN 0.469 nan 8.360 nan 0.000 0.452 624 K N 0.036 120.432 120.400 -0.006 0.000 2.469 624 K HA 0.255 4.575 4.320 0.000 0.000 0.254 624 K C -0.202 176.424 176.600 0.044 0.000 0.939 624 K CA -0.754 55.531 56.287 -0.004 0.000 0.812 624 K CB 1.979 34.441 32.500 -0.064 0.000 1.301 624 K HN -0.184 nan 8.250 nan 0.000 0.433 625 D N 0.885 121.313 120.400 0.047 0.000 2.183 625 D HA 0.054 4.694 4.640 0.000 0.000 0.205 625 D C 0.278 176.548 176.300 -0.050 0.000 0.962 625 D CA 1.185 55.211 54.000 0.043 0.000 0.849 625 D CB 0.352 41.190 40.800 0.064 0.000 0.978 625 D HN 0.361 nan 8.370 nan 0.000 0.488 626 I N 1.325 121.876 120.570 -0.032 0.000 2.362 626 I HA 0.211 4.381 4.170 0.000 0.000 0.289 626 I C -0.532 175.554 176.117 -0.051 0.000 0.994 626 I CA -0.568 60.711 61.300 -0.035 0.000 1.158 626 I CB 2.156 40.158 38.000 0.003 0.000 1.315 626 I HN -0.369 nan 8.210 nan 0.000 0.451 627 V N 2.962 122.823 119.914 -0.089 0.000 2.962 627 V HA 0.530 4.650 4.120 0.000 0.000 0.313 627 V C 0.091 176.124 176.094 -0.102 0.000 1.099 627 V CA -0.869 61.361 62.300 -0.116 0.000 0.971 627 V CB 2.179 33.882 31.823 -0.199 0.000 1.028 627 V HN 0.784 nan 8.190 nan 0.000 0.430 628 T N -1.157 113.362 114.554 -0.058 0.000 2.889 628 T HA 0.451 4.801 4.350 0.000 0.000 0.291 628 T C 0.666 175.360 174.700 -0.009 0.000 0.995 628 T CA -0.159 61.959 62.100 0.031 0.000 1.092 628 T CB 0.508 69.417 68.868 0.068 0.000 0.954 628 T HN 0.315 nan 8.240 nan 0.000 0.506 629 F N 0.690 120.669 119.950 0.049 0.000 2.250 629 F HA -0.072 4.455 4.527 0.000 0.000 0.301 629 F C 2.737 178.556 175.800 0.031 0.000 1.077 629 F CA 1.426 59.467 58.000 0.068 0.000 1.348 629 F CB -0.500 38.567 39.000 0.111 0.000 1.040 629 F HN 0.744 nan 8.300 nan 0.000 0.509 630 Q N 0.655 120.496 119.800 0.067 0.000 1.956 630 Q HA -0.313 4.027 4.340 0.000 0.000 0.208 630 Q C 2.312 178.283 176.000 -0.049 0.000 0.998 630 Q CA 2.248 57.824 55.803 -0.377 0.000 0.855 630 Q CB -0.424 27.858 28.738 -0.760 0.000 0.928 630 Q HN 0.509 nan 8.270 nan 0.000 0.418 631 E N -0.142 120.104 120.200 0.077 0.000 2.114 631 E HA -0.235 4.115 4.350 0.000 0.000 0.199 631 E C 1.981 178.593 176.600 0.021 0.000 1.008 631 E CA 1.674 58.149 56.400 0.126 0.000 0.810 631 E CB -0.197 29.299 29.700 -0.340 0.000 0.739 631 E HN 0.524 nan 8.360 nan 0.000 0.456 632 I N 0.519 121.058 120.570 -0.052 0.000 2.233 632 I HA -0.212 3.958 4.170 0.000 0.000 0.243 632 I C 2.307 178.412 176.117 -0.021 0.000 1.093 632 I CA 1.455 62.706 61.300 -0.081 0.000 1.380 632 I CB -0.371 37.561 38.000 -0.113 0.000 1.067 632 I HN 0.211 nan 8.210 nan 0.000 0.413 633 D N 0.879 121.324 120.400 0.074 0.000 2.123 633 D HA -0.279 4.361 4.640 0.000 0.000 0.196 633 D C 2.075 178.395 176.300 0.034 0.000 0.992 633 D CA 1.364 55.414 54.000 0.083 0.000 0.833 633 D CB -0.109 40.836 40.800 0.242 0.000 0.954 633 D HN 0.239 nan 8.370 nan 0.000 0.455 634 F N 1.371 121.331 119.950 0.017 0.000 2.026 634 F HA -0.121 4.406 4.527 -0.000 0.000 0.296 634 F C 2.097 177.899 175.800 0.004 0.000 1.133 634 F CA 1.677 59.699 58.000 0.038 0.000 1.188 634 F CB -0.286 38.776 39.000 0.103 0.000 0.968 634 F HN -0.153 nan 8.300 nan 0.000 0.476 635 K N 0.389 120.787 120.400 -0.004 0.000 2.044 635 K HA -0.218 4.102 4.320 0.000 0.000 0.210 635 K C 2.160 178.626 176.600 -0.224 0.000 1.049 635 K CA 2.234 58.449 56.287 -0.120 0.000 0.927 635 K CB -0.575 31.925 32.500 -0.001 0.000 0.713 635 K HN 0.389 nan 8.250 nan 0.000 0.443 636 I N 0.729 121.152 120.570 -0.246 0.000 2.226 636 I HA -0.296 3.874 4.170 0.000 0.000 0.245 636 I C 2.592 178.559 176.117 -0.248 0.000 1.100 636 I CA 1.294 62.429 61.300 -0.275 0.000 1.374 636 I CB -0.217 37.541 38.000 -0.404 0.000 1.057 636 I HN 0.175 nan 8.210 nan 0.000 0.413 637 R N 0.722 121.006 120.500 -0.360 0.000 2.073 637 R HA -0.218 4.122 4.340 0.000 0.000 0.234 637 R C 2.364 178.401 176.300 -0.439 0.000 1.134 637 R CA 1.656 57.481 56.100 -0.457 0.000 0.952 637 R CB -0.303 29.639 30.300 -0.597 0.000 0.850 637 R HN 0.272 nan 8.270 nan 0.000 0.433 638 K N 0.050 120.134 120.400 -0.526 0.000 2.032 638 K HA -0.262 4.058 4.320 0.000 0.000 0.209 638 K C 2.102 178.587 176.600 -0.191 0.000 1.048 638 K CA 1.804 57.847 56.287 -0.405 0.000 0.927 638 K CB -0.378 31.798 32.500 -0.540 0.000 0.712 638 K HN 0.152 nan 8.250 nan 0.000 0.441 639 Y N 1.522 121.680 120.300 -0.237 0.000 2.097 639 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 639 Y C 1.779 177.618 175.900 -0.102 0.000 1.152 639 Y CA 1.758 59.780 58.100 -0.130 0.000 1.136 639 Y CB -0.393 37.998 38.460 -0.116 0.000 0.975 639 Y HN 0.035 nan 8.280 nan 0.000 0.498 640 L N -0.420 120.621 121.223 -0.303 0.000 2.079 640 L HA -0.309 4.031 4.340 0.000 0.000 0.210 640 L C 2.547 179.218 176.870 -0.331 0.000 1.081 640 L CA 1.804 56.412 54.840 -0.387 0.000 0.752 640 L CB -0.531 41.284 42.059 -0.408 0.000 0.896 640 L HN 0.417 nan 8.230 nan 0.000 0.433 641 M N -0.619 118.783 119.600 -0.330 0.000 2.062 641 M HA -0.206 4.274 4.480 0.000 0.000 0.259 641 M C 1.829 178.033 176.300 -0.160 0.000 1.076 641 M CA 1.702 56.855 55.300 -0.246 0.000 1.122 641 M CB -0.740 31.746 32.600 -0.190 0.000 1.312 641 M HN 0.119 nan 8.290 nan 0.000 0.412 642 D N 0.581 120.889 120.400 -0.153 0.000 2.239 642 D HA -0.155 4.485 4.640 0.000 0.000 0.202 642 D C 1.416 177.621 176.300 -0.157 0.000 0.993 642 D CA 1.147 55.077 54.000 -0.116 0.000 0.874 642 D CB -0.309 40.442 40.800 -0.082 0.000 0.922 642 D HN 0.457 nan 8.370 nan 0.000 0.464 643 N N -1.669 116.884 118.700 -0.244 0.000 2.445 643 N HA -0.001 4.739 4.740 0.000 0.000 0.204 643 N C 0.791 176.107 175.510 -0.323 0.000 1.098 643 N CA 0.114 52.992 53.050 -0.287 0.000 0.859 643 N CB 0.321 38.564 38.487 -0.406 0.000 1.249 643 N HN 0.211 nan 8.380 nan 0.000 0.462 644 Y N 1.506 121.650 120.300 -0.260 0.000 2.458 644 Y HA 0.252 4.802 4.550 0.000 0.000 0.256 644 Y C 0.199 176.064 175.900 -0.057 0.000 1.159 644 Y CA -0.141 57.870 58.100 -0.150 0.000 1.261 644 Y CB 0.470 38.774 38.460 -0.260 0.000 1.119 644 Y HN -0.255 nan 8.280 nan 0.000 0.524 645 K N 0.679 121.085 120.400 0.011 0.000 3.071 645 K HA -0.241 4.079 4.320 0.000 0.000 0.262 645 K C 0.896 177.545 176.600 0.081 0.000 0.977 645 K CA 1.066 57.370 56.287 0.030 0.000 0.721 645 K CB -2.463 30.074 32.500 0.063 0.000 1.293 645 K HN 0.767 nan 8.250 nan 0.000 0.475 646 I N -4.111 116.411 120.570 -0.080 0.000 2.953 646 I HA -0.219 3.951 4.170 0.000 0.000 0.271 646 I C 1.402 177.582 176.117 0.105 0.000 1.286 646 I CA 1.289 62.525 61.300 -0.106 0.000 1.449 646 I CB -0.351 37.297 38.000 -0.587 0.000 1.086 646 I HN 0.280 nan 8.210 nan 0.000 0.483 647 Y N -0.171 120.190 120.300 0.101 0.000 2.527 647 Y HA 0.294 4.843 4.550 -0.000 0.000 0.247 647 Y C 0.639 176.573 175.900 0.058 0.000 1.138 647 Y CA -1.141 57.019 58.100 0.099 0.000 1.228 647 Y CB 0.398 38.859 38.460 0.003 0.000 1.252 647 Y HN 0.075 nan 8.280 nan 0.000 0.531 648 D N 1.054 121.579 120.400 0.208 0.000 2.455 648 D HA 0.054 4.694 4.640 0.000 0.000 0.241 648 D C 1.164 177.526 176.300 0.103 0.000 1.138 648 D CA 0.481 54.553 54.000 0.119 0.000 0.877 648 D CB 1.741 42.601 40.800 0.101 0.000 1.187 648 D HN 0.349 nan 8.370 nan 0.000 0.451 649 A N 2.844 125.697 122.820 0.055 0.000 1.997 649 A HA -0.244 4.076 4.320 0.000 0.000 0.221 649 A C 2.036 179.647 177.584 0.046 0.000 1.172 649 A CA 2.484 54.547 52.037 0.043 0.000 0.645 649 A CB -0.464 18.559 19.000 0.038 0.000 0.813 649 A HN 0.645 nan 8.150 nan 0.000 0.454 650 T N -0.698 113.885 114.554 0.049 0.000 3.054 650 T HA 0.064 4.414 4.350 0.000 0.000 0.259 650 T C 1.068 175.785 174.700 0.028 0.000 1.092 650 T CA 1.001 63.119 62.100 0.031 0.000 1.121 650 T CB -0.883 68.001 68.868 0.025 0.000 0.912 650 T HN 0.734 nan 8.240 nan 0.000 0.489 651 S N 2.852 118.598 115.700 0.076 0.000 2.573 651 S HA 0.098 4.568 4.470 0.000 0.000 0.297 651 S C -0.940 173.650 174.600 -0.017 0.000 1.280 651 S CA -0.670 57.587 58.200 0.094 0.000 1.061 651 S CB 0.737 64.118 63.200 0.301 0.000 0.812 651 S HN 0.375 nan 8.310 nan 0.000 0.500 652 P HA -0.086 nan 4.420 nan 0.000 0.212 652 P C 0.156 177.305 177.300 -0.252 0.000 1.180 652 P CA 0.594 63.512 63.100 -0.304 0.000 0.902 652 P CB -0.427 30.989 31.700 -0.474 0.000 0.778 653 Y N 0.759 121.083 120.300 0.040 0.000 3.001 653 Y HA -0.071 4.479 4.550 -0.000 0.000 0.374 653 Y C 1.911 177.653 175.900 -0.263 0.000 1.222 653 Y CA -0.179 57.925 58.100 0.006 0.000 1.605 653 Y CB -0.840 37.767 38.460 0.245 0.000 1.091 653 Y HN -0.093 nan 8.280 nan 0.000 0.570 654 V N -0.512 119.278 119.914 -0.207 0.000 3.644 654 V HA 0.302 4.422 4.120 0.000 0.000 0.267 654 V C 0.499 176.222 176.094 -0.619 0.000 1.277 654 V CA 0.598 62.673 62.300 -0.375 0.000 1.096 654 V CB -0.133 31.582 31.823 -0.179 0.000 0.828 654 V HN 0.784 nan 8.190 nan 0.000 0.446 655 S N -1.826 113.561 115.700 -0.522 0.000 2.627 655 S HA 0.815 5.285 4.470 0.000 0.000 0.268 655 S C -0.422 174.422 174.600 0.407 0.000 1.130 655 S CA -0.032 58.069 58.200 -0.165 0.000 0.819 655 S CB 1.168 64.361 63.200 -0.013 0.000 1.100 655 S HN 1.800 nan 8.310 nan 0.000 0.465 656 G N 0.165 109.297 108.800 0.553 0.000 2.313 656 G HA2 0.669 4.629 3.960 0.000 0.000 0.296 656 G HA3 0.669 4.629 3.960 0.000 0.000 0.296 656 G C -1.758 173.291 174.900 0.248 0.000 1.356 656 G CA -0.273 45.056 45.100 0.382 0.000 0.833 656 G HN 1.343 nan 8.290 nan 0.000 0.552 657 R N -1.561 119.054 120.500 0.191 0.000 2.762 657 R HA 0.767 5.107 4.340 0.000 0.000 0.271 657 R C -1.631 174.760 176.300 0.150 0.000 1.038 657 R CA -1.058 55.119 56.100 0.128 0.000 0.906 657 R CB 1.015 31.374 30.300 0.098 0.000 1.259 657 R HN 0.520 nan 8.270 nan 0.000 0.457 658 I N 0.783 121.423 120.570 0.116 0.000 2.509 658 I HA 0.335 4.505 4.170 0.000 0.000 0.293 658 I C -0.509 175.716 176.117 0.179 0.000 1.020 658 I CA -0.833 60.548 61.300 0.135 0.000 1.088 658 I CB 2.248 40.276 38.000 0.046 0.000 1.267 658 I HN 0.483 nan 8.210 nan 0.000 0.430 659 E N 6.604 126.956 120.200 0.253 0.000 2.155 659 E HA 0.358 4.708 4.350 0.000 0.000 0.264 659 E C -0.885 175.824 176.600 0.182 0.000 0.886 659 E CA -0.753 55.793 56.400 0.244 0.000 0.752 659 E CB 2.543 32.442 29.700 0.332 0.000 1.133 659 E HN 0.334 nan 8.360 nan 0.000 0.414 660 I N 3.056 123.689 120.570 0.105 0.000 2.260 660 I HA 0.122 4.292 4.170 0.000 0.000 0.297 660 I C 0.936 176.854 176.117 -0.332 0.000 1.143 660 I CA -0.073 61.177 61.300 -0.084 0.000 1.271 660 I CB -0.041 38.028 38.000 0.115 0.000 1.461 660 I HN 0.442 nan 8.210 nan 0.000 0.530 661 G N 5.438 113.870 108.800 -0.614 0.000 2.365 661 G HA2 0.351 4.311 3.960 0.000 0.000 0.249 661 G HA3 0.351 4.311 3.960 0.000 0.000 0.249 661 G C 0.174 174.650 174.900 -0.707 0.000 1.288 661 G CA -0.026 44.557 45.100 -0.861 0.000 0.887 661 G HN 0.528 nan 8.290 nan 0.000 0.524 662 T N 1.825 116.110 114.554 -0.448 0.000 2.952 662 T HA 0.313 4.663 4.350 0.000 0.000 0.286 662 T C 1.282 175.890 174.700 -0.152 0.000 1.024 662 T CA -0.843 61.102 62.100 -0.260 0.000 1.029 662 T CB 2.212 70.987 68.868 -0.155 0.000 1.094 662 T HN 0.455 nan 8.240 nan 0.000 0.515 663 K N 0.724 121.084 120.400 -0.067 0.000 2.432 663 K HA -0.060 4.260 4.320 0.000 0.000 0.196 663 K C 1.258 177.845 176.600 -0.021 0.000 1.038 663 K CA 0.835 57.110 56.287 -0.019 0.000 0.986 663 K CB -0.017 32.488 32.500 0.009 0.000 0.782 663 K HN 0.609 nan 8.250 nan 0.000 0.485 664 D N -0.013 120.366 120.400 -0.035 0.000 2.312 664 D HA -0.067 4.573 4.640 0.000 0.000 0.211 664 D C 1.120 177.405 176.300 -0.025 0.000 0.964 664 D CA 1.013 55.000 54.000 -0.022 0.000 0.877 664 D CB -0.088 40.700 40.800 -0.019 0.000 0.924 664 D HN 0.217 nan 8.370 nan 0.000 0.515 665 G N -1.285 107.484 108.800 -0.052 0.000 2.135 665 G HA2 0.095 4.055 3.960 0.000 0.000 0.183 665 G HA3 0.095 4.055 3.960 0.000 0.000 0.183 665 G C 0.242 175.101 174.900 -0.068 0.000 1.004 665 G CA 0.233 45.307 45.100 -0.043 0.000 0.677 665 G HN 0.789 nan 8.290 nan 0.000 0.512 666 K N -0.273 120.042 120.400 -0.142 0.000 2.295 666 K HA 0.931 5.252 4.320 0.000 0.000 0.239 666 K C -0.488 175.941 176.600 -0.285 0.000 0.991 666 K CA -0.423 55.801 56.287 -0.104 0.000 0.845 666 K CB 1.041 33.519 32.500 -0.038 0.000 1.197 666 K HN 0.623 nan 8.250 nan 0.000 0.441 667 H N 0.308 119.365 119.070 -0.022 0.000 2.637 667 H HA 0.433 4.989 4.556 -0.000 0.000 0.363 667 H C -1.141 174.175 175.328 -0.019 0.000 1.131 667 H CA -0.609 55.422 56.048 -0.028 0.000 1.183 667 H CB 1.810 31.571 29.762 -0.001 0.000 1.637 667 H HN 0.671 nan 8.280 nan 0.000 0.531 668 E N 1.936 122.200 120.200 0.106 0.000 2.155 668 E HA 0.390 4.740 4.350 0.000 0.000 0.264 668 E C -0.482 176.155 176.600 0.062 0.000 0.886 668 E CA -0.798 55.630 56.400 0.047 0.000 0.752 668 E CB 1.603 31.307 29.700 0.008 0.000 1.133 668 E HN 0.697 nan 8.360 nan 0.000 0.414 669 Q N 2.851 122.668 119.800 0.027 0.000 2.340 669 Q HA 0.464 4.804 4.340 0.000 0.000 0.249 669 Q C -0.013 176.001 176.000 0.022 0.000 0.957 669 Q CA 0.233 56.054 55.803 0.030 0.000 0.882 669 Q CB 0.499 29.235 28.738 -0.004 0.000 1.235 669 Q HN 0.630 nan 8.270 nan 0.000 0.439 670 I N 2.025 122.623 120.570 0.047 0.000 2.714 670 I HA 0.121 4.291 4.170 0.000 0.000 0.274 670 I C -0.682 175.459 176.117 0.040 0.000 1.261 670 I CA -0.870 60.458 61.300 0.046 0.000 1.008 670 I CB 1.608 39.660 38.000 0.086 0.000 1.289 670 I HN 0.764 nan 8.210 nan 0.000 0.529 671 D N 4.205 124.627 120.400 0.037 0.000 2.752 671 D HA -0.067 4.573 4.640 0.000 0.000 0.225 671 D C 0.835 177.157 176.300 0.037 0.000 1.104 671 D CA 0.966 54.999 54.000 0.055 0.000 0.832 671 D CB 1.205 42.041 40.800 0.060 0.000 1.161 671 D HN 0.465 nan 8.370 nan 0.000 0.505 672 L N 3.215 124.447 121.223 0.014 0.000 2.307 672 L HA 0.042 4.382 4.340 0.000 0.000 0.211 672 L C 0.625 177.385 176.870 -0.183 0.000 1.099 672 L CA 0.332 55.087 54.840 -0.142 0.000 0.816 672 L CB 0.055 41.906 42.059 -0.346 0.000 0.952 672 L HN 0.312 nan 8.230 nan 0.000 0.455 673 F N -0.239 119.788 119.950 0.129 0.000 2.366 673 F HA 0.311 4.838 4.527 -0.000 0.000 0.357 673 F C -0.471 175.342 175.800 0.021 0.000 1.107 673 F CA -0.880 57.169 58.000 0.082 0.000 1.208 673 F CB 0.576 39.636 39.000 0.099 0.000 1.464 673 F HN -0.194 nan 8.300 nan 0.000 0.501 674 D N 1.071 121.542 120.400 0.118 0.000 2.479 674 D HA 0.232 4.872 4.640 0.000 0.000 0.246 674 D C -1.082 175.225 176.300 0.012 0.000 1.336 674 D CA -0.113 53.925 54.000 0.064 0.000 0.967 674 D CB 1.539 42.367 40.800 0.047 0.000 1.275 674 D HN 0.103 nan 8.370 nan 0.000 0.577 675 S N 4.913 120.610 115.700 -0.005 0.000 2.532 675 S HA 0.484 4.954 4.470 0.000 0.000 0.256 675 S C -2.639 171.934 174.600 -0.045 0.000 1.298 675 S CA -1.251 56.923 58.200 -0.042 0.000 1.166 675 S CB 0.605 63.774 63.200 -0.052 0.000 1.022 675 S HN 0.324 nan 8.310 nan 0.000 0.480 676 P HA 0.336 nan 4.420 nan 0.000 0.275 676 P C -0.100 177.164 177.300 -0.060 0.000 1.227 676 P CA -0.021 63.047 63.100 -0.054 0.000 0.781 676 P CB 0.456 32.118 31.700 -0.062 0.000 0.906 677 N N 0.225 118.898 118.700 -0.045 0.000 1.324 677 N HA -0.312 4.428 4.740 0.000 0.000 0.111 677 N C 1.607 177.092 175.510 -0.042 0.000 0.839 677 N CA 1.847 54.873 53.050 -0.040 0.000 0.856 677 N CB -2.038 36.422 38.487 -0.045 0.000 0.936 677 N HN 0.529 nan 8.380 nan 0.000 0.657 678 E N 0.433 120.609 120.200 -0.040 0.000 2.187 678 E HA 0.059 4.409 4.350 0.000 0.000 0.199 678 E C 1.540 178.111 176.600 -0.049 0.000 1.004 678 E CA 2.942 59.319 56.400 -0.038 0.000 0.813 678 E CB -1.213 28.466 29.700 -0.034 0.000 0.736 678 E HN 2.008 nan 8.360 nan 0.000 0.468 679 G N -0.009 108.747 108.800 -0.073 0.000 2.255 679 G HA2 -0.090 3.870 3.960 0.000 0.000 0.239 679 G HA3 -0.090 3.870 3.960 0.000 0.000 0.239 679 G C 0.462 175.284 174.900 -0.129 0.000 1.083 679 G CA 0.999 46.042 45.100 -0.096 0.000 0.826 679 G HN 1.432 nan 8.290 nan 0.000 0.493 680 T N -3.386 111.076 114.554 -0.153 0.000 2.952 680 T HA 0.651 5.001 4.350 0.000 0.000 0.286 680 T C 1.362 175.854 174.700 -0.347 0.000 1.024 680 T CA -0.338 61.649 62.100 -0.188 0.000 1.029 680 T CB 1.604 70.408 68.868 -0.107 0.000 1.094 680 T HN 0.188 nan 8.240 nan 0.000 0.515 681 R N 0.299 120.526 120.500 -0.455 0.000 2.226 681 R HA -0.106 4.234 4.340 0.000 0.000 0.246 681 R C 2.505 178.474 176.300 -0.552 0.000 1.161 681 R CA 1.374 56.952 56.100 -0.869 0.000 0.997 681 R CB -0.457 29.424 30.300 -0.699 0.000 0.870 681 R HN 0.708 nan 8.270 nan 0.000 0.465 682 S N 0.137 115.711 115.700 -0.210 0.000 2.414 682 S HA -0.084 4.386 4.470 0.000 0.000 0.227 682 S C 1.258 175.701 174.600 -0.263 0.000 1.022 682 S CA 0.873 59.015 58.200 -0.096 0.000 0.958 682 S CB 0.104 63.371 63.200 0.112 0.000 0.797 682 S HN 0.246 nan 8.310 nan 0.000 0.493 683 D N 1.406 121.662 120.400 -0.240 0.000 2.106 683 D HA 0.028 4.668 4.640 0.000 0.000 0.203 683 D C 2.006 178.136 176.300 -0.283 0.000 0.977 683 D CA 1.164 55.031 54.000 -0.221 0.000 0.844 683 D CB -0.421 40.284 40.800 -0.158 0.000 1.002 683 D HN 0.419 nan 8.370 nan 0.000 0.461 684 I N 0.724 121.098 120.570 -0.326 0.000 2.208 684 I HA -0.255 3.915 4.170 0.000 0.000 0.245 684 I C 1.517 177.531 176.117 -0.170 0.000 1.097 684 I CA 0.955 62.090 61.300 -0.276 0.000 1.363 684 I CB -0.175 37.589 38.000 -0.393 0.000 1.051 684 I HN -0.088 nan 8.210 nan 0.000 0.413 685 F N 0.590 120.255 119.950 -0.475 0.000 2.692 685 F HA 0.299 4.826 4.527 -0.000 0.000 0.303 685 F C 1.905 177.159 175.800 -0.909 0.000 1.114 685 F CA -0.407 57.255 58.000 -0.564 0.000 1.361 685 F CB -1.173 37.671 39.000 -0.261 0.000 1.063 685 F HN -0.036 nan 8.300 nan 0.000 0.550 686 A N 0.204 122.530 122.820 -0.824 0.000 2.267 686 A HA 0.014 4.334 4.320 0.000 0.000 0.213 686 A C 2.104 179.429 177.584 -0.432 0.000 1.192 686 A CA 0.066 51.424 52.037 -1.132 0.000 0.851 686 A CB -0.399 18.077 19.000 -0.873 0.000 0.881 686 A HN 0.385 nan 8.150 nan 0.000 0.494 687 K N -1.085 119.075 120.400 -0.400 0.000 2.365 687 K HA -0.068 4.252 4.320 0.000 0.000 0.199 687 K C 0.857 177.394 176.600 -0.105 0.000 1.045 687 K CA 1.139 57.284 56.287 -0.238 0.000 0.962 687 K CB -0.519 31.815 32.500 -0.276 0.000 0.759 687 K HN 0.572 nan 8.250 nan 0.000 0.469 688 Y N 1.173 121.465 120.300 -0.014 0.000 2.578 688 Y HA -0.035 4.515 4.550 -0.000 0.000 0.297 688 Y C 2.753 178.733 175.900 0.133 0.000 1.176 688 Y CA 0.239 58.379 58.100 0.066 0.000 1.315 688 Y CB -0.177 38.320 38.460 0.062 0.000 1.031 688 Y HN 0.290 nan 8.280 nan 0.000 0.524 689 K N 0.848 121.414 120.400 0.277 0.000 2.032 689 K HA -0.239 4.082 4.320 0.000 0.000 0.209 689 K C 1.320 178.039 176.600 0.198 0.000 1.048 689 K CA 1.978 58.432 56.287 0.279 0.000 0.927 689 K CB -1.299 31.353 32.500 0.255 0.000 0.712 689 K HN 0.576 nan 8.250 nan 0.000 0.441 690 D N 0.063 120.560 120.400 0.162 0.000 2.417 690 D HA -0.208 4.432 4.640 0.000 0.000 0.225 690 D C 0.725 177.122 176.300 0.162 0.000 0.983 690 D CA 0.965 55.047 54.000 0.137 0.000 0.949 690 D CB -1.186 39.671 40.800 0.094 0.000 0.879 690 D HN 0.585 nan 8.370 nan 0.000 0.520 691 N N -0.069 118.746 118.700 0.193 0.000 2.644 691 N HA -0.283 4.457 4.740 0.000 0.000 0.248 691 N C -0.726 174.914 175.510 0.217 0.000 1.150 691 N CA 0.570 53.737 53.050 0.194 0.000 0.727 691 N CB -0.900 37.696 38.487 0.181 0.000 1.091 691 N HN 0.325 nan 8.380 nan 0.000 0.556 692 R N 0.223 120.855 120.500 0.221 0.000 2.523 692 R HA 0.094 4.434 4.340 0.000 0.000 0.281 692 R C 0.906 177.446 176.300 0.400 0.000 0.969 692 R CA 1.094 57.352 56.100 0.263 0.000 1.093 692 R CB 0.090 30.485 30.300 0.158 0.000 0.917 692 R HN 0.483 nan 8.270 nan 0.000 0.408 693 I N -0.035 120.742 120.570 0.344 0.000 3.294 693 I HA 0.681 4.851 4.170 0.000 0.000 0.311 693 I C -0.618 175.612 176.117 0.187 0.000 1.111 693 I CA -1.183 60.252 61.300 0.225 0.000 0.976 693 I CB 2.186 40.267 38.000 0.136 0.000 1.260 693 I HN 0.550 nan 8.210 nan 0.000 0.474 694 I N 1.369 121.938 120.570 -0.003 0.000 2.841 694 I HA 0.365 4.535 4.170 0.000 0.000 0.298 694 I C -1.812 174.280 176.117 -0.041 0.000 1.304 694 I CA -0.524 60.759 61.300 -0.029 0.000 1.019 694 I CB 2.513 40.392 38.000 -0.202 0.000 1.282 694 I HN 0.884 nan 8.210 nan 0.000 0.432 695 N N 6.424 125.115 118.700 -0.014 0.000 2.437 695 N HA 0.233 4.973 4.740 0.000 0.000 0.259 695 N C 0.865 176.344 175.510 -0.051 0.000 0.983 695 N CA -0.741 52.290 53.050 -0.033 0.000 0.937 695 N CB 0.993 39.475 38.487 -0.009 0.000 1.122 695 N HN 0.561 nan 8.380 nan 0.000 0.499 696 M N 2.963 122.475 119.600 -0.146 0.000 2.426 696 M HA -0.200 4.280 4.480 0.000 0.000 0.261 696 M C 1.732 177.962 176.300 -0.115 0.000 1.068 696 M CA 1.417 56.575 55.300 -0.237 0.000 1.066 696 M CB -1.114 31.055 32.600 -0.718 0.000 1.399 696 M HN 0.673 nan 8.290 nan 0.000 0.449 697 K N -0.435 119.931 120.400 -0.058 0.000 2.280 697 K HA -0.124 4.196 4.320 0.000 0.000 0.202 697 K C 1.033 177.643 176.600 0.017 0.000 1.047 697 K CA 1.347 57.631 56.287 -0.005 0.000 0.942 697 K CB -0.257 32.247 32.500 0.006 0.000 0.739 697 K HN 0.353 nan 8.250 nan 0.000 0.457 698 N N -0.079 118.635 118.700 0.023 0.000 2.220 698 N HA 0.038 4.778 4.740 0.000 0.000 0.195 698 N C -0.671 174.873 175.510 0.057 0.000 1.123 698 N CA -0.130 52.938 53.050 0.030 0.000 0.874 698 N CB 0.299 38.796 38.487 0.017 0.000 0.995 698 N HN 0.138 nan 8.380 nan 0.000 0.498 699 F N 1.770 121.664 119.950 -0.094 0.000 2.471 699 F HA 0.073 4.601 4.527 0.001 0.000 0.365 699 F C 1.662 177.427 175.800 -0.058 0.000 1.095 699 F CA -0.148 57.793 58.000 -0.097 0.000 1.174 699 F CB 1.043 39.958 39.000 -0.142 0.000 1.105 699 F HN -0.143 nan 8.300 nan 0.000 0.535 700 S N 4.892 120.608 115.700 0.026 0.000 2.339 700 S HA 0.053 4.523 4.470 0.000 0.000 0.213 700 S C 0.093 174.861 174.600 0.281 0.000 1.033 700 S CA 0.803 59.084 58.200 0.134 0.000 0.950 700 S CB -0.160 63.088 63.200 0.081 0.000 0.893 700 S HN 0.869 nan 8.310 nan 0.000 0.492 701 H N -1.307 117.730 119.070 -0.055 0.000 2.887 701 H HA 0.415 4.971 4.556 -0.000 0.000 0.290 701 H C -1.480 173.802 175.328 -0.076 0.000 1.429 701 H CA -0.799 55.281 56.048 0.053 0.000 1.137 701 H CB 0.103 29.821 29.762 -0.072 0.000 1.824 701 H HN 0.375 nan 8.280 nan 0.000 0.520 702 F N -0.020 119.927 119.950 -0.004 0.000 2.603 702 F HA 0.715 5.242 4.527 -0.000 0.000 0.317 702 F C -1.379 174.531 175.800 0.183 0.000 1.066 702 F CA -0.982 56.984 58.000 -0.057 0.000 0.941 702 F CB 1.871 40.923 39.000 0.087 0.000 1.291 702 F HN 0.364 nan 8.300 nan 0.000 0.472 703 D N 2.590 123.261 120.400 0.451 0.000 2.481 703 D HA 0.543 5.183 4.640 0.000 0.000 0.244 703 D C -0.769 175.752 176.300 0.369 0.000 1.057 703 D CA -0.097 54.142 54.000 0.399 0.000 0.848 703 D CB 3.137 44.229 40.800 0.487 0.000 1.388 703 D HN 0.504 nan 8.370 nan 0.000 0.475 704 I N 1.643 122.317 120.570 0.173 0.000 2.465 704 I HA 0.301 4.471 4.170 0.000 0.000 0.291 704 I C -1.196 174.873 176.117 -0.080 0.000 1.014 704 I CA -0.811 60.550 61.300 0.102 0.000 1.093 704 I CB 1.439 39.462 38.000 0.038 0.000 1.267 704 I HN 0.205 nan 8.210 nan 0.000 0.431 705 Y N 6.208 126.588 120.300 0.133 0.000 2.361 705 Y HA 0.611 5.161 4.550 0.000 0.000 0.337 705 Y C -0.532 175.430 175.900 0.103 0.000 0.965 705 Y CA -0.638 57.546 58.100 0.140 0.000 1.091 705 Y CB 1.845 40.365 38.460 0.099 0.000 1.182 705 Y HN 0.274 nan 8.280 nan 0.000 0.450 706 L N 3.718 125.080 121.223 0.231 0.000 2.406 706 L HA 0.496 4.836 4.340 0.000 0.000 0.272 706 L C -0.895 176.169 176.870 0.323 0.000 0.980 706 L CA -0.853 54.130 54.840 0.238 0.000 0.831 706 L CB 2.083 44.144 42.059 0.004 0.000 1.253 706 L HN 0.529 nan 8.230 nan 0.000 0.406 707 E N 2.815 123.200 120.200 0.309 0.000 2.231 707 E HA 0.734 5.084 4.350 0.000 0.000 0.277 707 E C 0.118 176.825 176.600 0.179 0.000 0.999 707 E CA 0.231 56.756 56.400 0.208 0.000 0.827 707 E CB 1.473 31.246 29.700 0.121 0.000 1.101 707 E HN 0.514 nan 8.360 nan 0.000 0.393 708 K N 0.000 120.455 120.400 0.092 0.000 2.780 708 K HA 0.000 4.320 4.320 0.000 0.000 0.191 708 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 708 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 708 K HN 0.000 nan 8.250 nan 0.000 0.543