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 3brb_1_B DATA FIRST_RESID 575 DATA SEQUENCE NKLEDVVIDR NLLILGKILG EGEFGSVMEG NLKQEDGTSL KVAVKTMKLD DATA SEQUENCE NSSQREIEEF LSEAACMKDF SHPNVIRLLG VCIEMSSQGI PKPMVILPFM DATA SEQUENCE KYGDLHTYLL YSRLETGPKH IPLQTLLKFM VDIALGMEYL SNRNFLHRDL DATA SEQUENCE AARNCMLRDD MTVCVADFGL XXXXXXXXXX XXXXXXXXPV KWIAIESLAD DATA SEQUENCE RVYTSKSDVW AFGVTMWEIA TRGMTPYPGV QNHEMYDYLL HGHRLKQPED DATA SEQUENCE CLDELYEIMY SCWRTDPLDR PTFSVLRLQL EKLLESLPD 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 575 N HA 0.000 nan 4.740 nan 0.000 0.220 575 N C 0.000 175.515 175.510 0.009 0.000 1.280 575 N CA 0.000 53.056 53.050 0.010 0.000 0.885 575 N CB 0.000 38.492 38.487 0.007 0.000 1.341 576 K N 0.161 120.566 120.400 0.009 0.000 1.978 576 K HA 0.302 4.629 4.320 0.013 0.000 0.214 576 K C 1.964 178.567 176.600 0.005 0.000 1.049 576 K CA 1.599 57.889 56.287 0.006 0.000 0.939 576 K CB -1.509 30.994 32.500 0.006 0.000 0.721 576 K HN 1.425 nan 8.250 nan 0.000 0.441 577 L N 1.850 123.079 121.223 0.009 0.000 2.388 577 L HA 0.575 4.922 4.340 0.013 0.000 0.252 577 L C 1.603 178.482 176.870 0.016 0.000 1.357 577 L CA 1.143 55.988 54.840 0.009 0.000 1.214 577 L CB -2.009 nan 42.059 nan 0.000 1.392 577 L HN 0.607 nan 8.230 nan 0.000 0.432 578 E N 0.097 120.303 120.200 0.010 0.000 2.474 578 E HA 0.030 4.388 4.350 0.013 0.000 0.215 578 E C 1.592 178.196 176.600 0.006 0.000 0.867 578 E CA 0.777 57.184 56.400 0.012 0.000 1.135 578 E CB -0.293 29.413 29.700 0.010 0.000 1.147 578 E HN 1.025 nan 8.360 nan 0.000 0.534 579 D N -0.072 120.328 120.400 0.000 0.000 2.271 579 D HA -0.135 4.513 4.640 0.013 0.000 0.207 579 D C 1.562 177.857 176.300 -0.009 0.000 0.983 579 D CA 1.501 55.498 54.000 -0.005 0.000 0.878 579 D CB 0.087 40.880 40.800 -0.010 0.000 0.920 579 D HN 0.294 nan 8.370 nan 0.000 0.479 580 V N 0.048 119.957 119.914 -0.008 0.000 3.506 580 V HA 0.122 4.250 4.120 0.013 0.000 0.263 580 V C 0.482 176.581 176.094 0.008 0.000 1.203 580 V CA 0.080 62.373 62.300 -0.012 0.000 1.133 580 V CB 0.293 32.098 31.823 -0.030 0.000 0.802 580 V HN 0.129 nan 8.190 nan 0.000 0.459 581 V N 2.197 122.121 119.914 0.018 0.000 2.530 581 V HA 0.298 4.425 4.120 0.013 0.000 0.282 581 V C 0.086 176.189 176.094 0.015 0.000 1.048 581 V CA -0.047 62.269 62.300 0.026 0.000 0.997 581 V CB 1.216 33.056 31.823 0.028 0.000 0.987 581 V HN 0.177 nan 8.190 nan 0.000 0.477 582 I N 3.414 123.994 120.570 0.016 0.000 2.377 582 I HA 0.273 4.450 4.170 0.013 0.000 0.293 582 I C 0.120 176.241 176.117 0.008 0.000 0.987 582 I CA -0.601 60.705 61.300 0.009 0.000 1.185 582 I CB 1.672 39.677 38.000 0.008 0.000 1.341 582 I HN 0.603 nan 8.210 nan 0.000 0.455 583 D N 4.610 125.012 120.400 0.004 0.000 2.487 583 D HA -0.086 4.562 4.640 0.013 0.000 0.243 583 D C 1.241 177.542 176.300 0.001 0.000 1.154 583 D CA 0.205 54.206 54.000 0.002 0.000 0.876 583 D CB 0.838 41.639 40.800 0.000 0.000 1.161 583 D HN 0.334 nan 8.370 nan 0.000 0.478 584 R N 3.606 124.105 120.500 -0.001 0.000 2.139 584 R HA -0.167 4.180 4.340 0.013 0.000 0.243 584 R C 1.323 177.621 176.300 -0.004 0.000 1.145 584 R CA 2.100 58.199 56.100 -0.002 0.000 0.976 584 R CB -0.598 29.700 30.300 -0.004 0.000 0.866 584 R HN 0.752 nan 8.270 nan 0.000 0.449 585 N N -0.179 118.518 118.700 -0.004 0.000 2.461 585 N HA -0.069 4.678 4.740 0.013 0.000 0.188 585 N C 0.832 176.339 175.510 -0.006 0.000 1.134 585 N CA 0.266 53.313 53.050 -0.005 0.000 0.878 585 N CB 0.063 38.547 38.487 -0.005 0.000 0.972 585 N HN 0.289 nan 8.380 nan 0.000 0.456 586 L N 0.322 121.542 121.223 -0.004 0.000 2.592 586 L HA 0.263 4.611 4.340 0.013 0.000 0.227 586 L C 0.021 176.887 176.870 -0.006 0.000 1.127 586 L CA -0.076 54.761 54.840 -0.005 0.000 0.884 586 L CB 0.136 42.193 42.059 -0.003 0.000 1.065 586 L HN 0.192 nan 8.230 nan 0.000 0.457 587 L N 0.629 121.848 121.223 -0.006 0.000 2.362 587 L HA 0.557 4.904 4.340 0.013 0.000 0.275 587 L C -0.821 176.043 176.870 -0.010 0.000 0.998 587 L CA -0.280 54.556 54.840 -0.007 0.000 0.820 587 L CB 1.606 43.664 42.059 -0.002 0.000 1.270 587 L HN -0.214 nan 8.230 nan 0.000 0.415 588 I N 6.161 126.723 120.570 -0.014 0.000 2.436 588 I HA 0.374 4.551 4.170 0.013 0.000 0.289 588 I C -0.437 175.667 176.117 -0.021 0.000 1.010 588 I CA -0.567 60.722 61.300 -0.018 0.000 1.098 588 I CB 1.524 39.511 38.000 -0.022 0.000 1.266 588 I HN 0.531 nan 8.210 nan 0.000 0.434 589 L N 5.179 126.391 121.223 -0.018 0.000 2.307 589 L HA 0.703 5.050 4.340 0.013 0.000 0.282 589 L C 0.927 177.783 176.870 -0.023 0.000 1.051 589 L CA -0.154 54.675 54.840 -0.018 0.000 0.804 589 L CB 1.635 43.688 42.059 -0.010 0.000 1.197 589 L HN 0.777 nan 8.230 nan 0.000 0.431 590 G N 0.936 109.718 108.800 -0.030 0.000 3.247 590 G HA2 0.528 4.495 3.960 0.013 0.000 0.163 590 G HA3 0.528 4.495 3.960 0.013 0.000 0.163 590 G C -0.308 174.580 174.900 -0.021 0.000 1.206 590 G CA -0.150 44.929 45.100 -0.034 0.000 0.918 590 G HN 0.549 nan 8.290 nan 0.000 0.625 591 K N -0.219 120.168 120.400 -0.022 0.000 2.414 591 K HA 0.438 4.766 4.320 0.013 0.000 0.272 591 K C 0.280 176.887 176.600 0.011 0.000 0.993 591 K CA -0.124 56.160 56.287 -0.004 0.000 0.964 591 K CB -0.259 32.240 32.500 -0.001 0.000 0.925 591 K HN 0.401 nan 8.250 nan 0.000 0.487 592 I N 2.635 123.216 120.570 0.018 0.000 2.496 592 I HA 0.038 4.215 4.170 0.013 0.000 0.285 592 I C 1.248 177.390 176.117 0.043 0.000 1.080 592 I CA 0.016 61.333 61.300 0.027 0.000 1.404 592 I CB 0.791 38.803 38.000 0.021 0.000 1.403 592 I HN 0.631 nan 8.210 nan 0.000 0.539 593 L N 5.592 126.849 121.223 0.058 0.000 2.408 593 L HA 0.354 4.702 4.340 0.013 0.000 0.215 593 L C 0.974 177.877 176.870 0.055 0.000 1.081 593 L CA 0.059 54.944 54.840 0.076 0.000 0.840 593 L CB -0.182 41.945 42.059 0.113 0.000 1.002 593 L HN 0.749 nan 8.230 nan 0.000 0.468 594 G N -0.316 108.508 108.800 0.040 0.000 2.703 594 G HA2 0.532 4.500 3.960 0.013 0.000 0.294 594 G HA3 0.532 4.500 3.960 0.013 0.000 0.294 594 G C -1.738 173.174 174.900 0.021 0.000 1.451 594 G CA -0.365 44.752 45.100 0.028 0.000 0.869 594 G HN -0.087 nan 8.290 nan 0.000 0.516 595 E N -0.835 119.374 120.200 0.016 0.000 2.293 595 E HA 0.677 5.035 4.350 0.013 0.000 0.270 595 E C -0.052 176.553 176.600 0.009 0.000 0.879 595 E CA -0.782 55.625 56.400 0.012 0.000 0.756 595 E CB 2.691 32.398 29.700 0.012 0.000 1.208 595 E HN 0.780 nan 8.360 nan 0.000 0.428 596 G N -0.153 108.651 108.800 0.006 0.000 3.022 596 G HA2 0.471 4.439 3.960 0.013 0.000 0.284 596 G HA3 0.471 4.439 3.960 0.013 0.000 0.284 596 G C -0.049 174.853 174.900 0.003 0.000 1.375 596 G CA -0.055 45.047 45.100 0.004 0.000 0.902 596 G HN 0.477 nan 8.290 nan 0.000 0.538 597 E N -2.154 118.047 120.200 0.002 0.000 2.489 597 E HA 0.449 4.807 4.350 0.013 0.000 0.193 597 E C 1.108 177.707 176.600 -0.002 0.000 1.057 597 E CA 1.250 57.650 56.400 0.001 0.000 0.866 597 E CB -0.571 29.130 29.700 0.001 0.000 0.916 597 E HN 1.678 nan 8.360 nan 0.000 0.500 598 F N -1.806 118.143 119.950 -0.001 0.000 3.087 598 F HA 0.617 5.151 4.527 0.013 0.000 0.371 598 F C 0.866 176.665 175.800 -0.003 0.000 1.144 598 F CA 0.155 58.153 58.000 -0.003 0.000 1.030 598 F CB 0.601 39.600 39.000 -0.002 0.000 1.366 598 F HN 0.592 nan 8.300 nan 0.000 0.522 599 G N -0.329 108.471 108.800 -0.000 0.000 2.718 599 G HA2 0.569 4.536 3.960 0.013 0.000 0.295 599 G HA3 0.569 4.536 3.960 0.013 0.000 0.295 599 G C -1.361 173.541 174.900 0.004 0.000 1.421 599 G CA -0.129 44.973 45.100 0.002 0.000 0.902 599 G HN 0.789 nan 8.290 nan 0.000 0.501 600 S N -1.052 114.651 115.700 0.006 0.000 2.568 600 S HA 0.773 5.250 4.470 0.013 0.000 0.293 600 S C -0.923 173.686 174.600 0.014 0.000 1.089 600 S CA -0.500 57.706 58.200 0.009 0.000 0.945 600 S CB 1.849 65.053 63.200 0.007 0.000 1.077 600 S HN 0.820 nan 8.310 nan 0.000 0.485 601 V N 4.818 124.744 119.914 0.020 0.000 2.483 601 V HA 0.557 4.685 4.120 0.013 0.000 0.297 601 V C -0.527 175.593 176.094 0.042 0.000 1.027 601 V CA -0.428 61.890 62.300 0.030 0.000 0.855 601 V CB 1.300 33.141 31.823 0.031 0.000 0.995 601 V HN 0.910 nan 8.190 nan 0.000 0.424 602 M N 3.427 123.054 119.600 0.046 0.000 2.602 602 M HA 0.525 5.012 4.480 0.013 0.000 0.312 602 M C -0.218 176.118 176.300 0.061 0.000 1.181 602 M CA -0.684 54.642 55.300 0.043 0.000 0.910 602 M CB 2.564 35.175 32.600 0.020 0.000 1.723 602 M HN 0.822 nan 8.290 nan 0.000 0.459 603 E N 0.491 120.711 120.200 0.034 0.000 2.373 603 E HA 0.708 5.066 4.350 0.013 0.000 0.263 603 E C -0.120 176.449 176.600 -0.053 0.000 1.073 603 E CA -0.702 55.676 56.400 -0.036 0.000 0.894 603 E CB 0.865 30.458 29.700 -0.178 0.000 1.008 603 E HN 0.743 nan 8.360 nan 0.000 0.420 604 G N 0.958 109.715 108.800 -0.072 0.000 2.600 604 G HA2 0.376 4.344 3.960 0.013 0.000 0.293 604 G HA3 0.376 4.344 3.960 0.013 0.000 0.293 604 G C -1.513 173.348 174.900 -0.064 0.000 1.408 604 G CA -1.040 44.027 45.100 -0.054 0.000 0.782 604 G HN 0.440 nan 8.290 nan 0.000 0.482 605 N N -0.489 118.184 118.700 -0.046 0.000 2.321 605 N HA 0.599 5.347 4.740 0.013 0.000 0.299 605 N C -1.355 174.143 175.510 -0.020 0.000 1.048 605 N CA -0.489 52.537 53.050 -0.039 0.000 0.836 605 N CB 2.348 40.811 38.487 -0.041 0.000 1.269 605 N HN 0.487 nan 8.380 nan 0.000 0.486 606 L N 0.894 122.109 121.223 -0.013 0.000 2.305 606 L HA 0.606 4.953 4.340 0.013 0.000 0.284 606 L C 0.125 176.990 176.870 -0.008 0.000 1.013 606 L CA -0.726 54.110 54.840 -0.007 0.000 0.819 606 L CB 0.531 42.590 42.059 -0.000 0.000 1.227 606 L HN 0.549 nan 8.230 nan 0.000 0.417 607 K N 4.348 124.743 120.400 -0.008 0.000 2.349 607 K HA 0.408 4.735 4.320 0.013 0.000 0.288 607 K C -0.121 176.476 176.600 -0.005 0.000 1.058 607 K CA -0.218 56.065 56.287 -0.007 0.000 0.953 607 K CB -0.129 32.366 32.500 -0.007 0.000 0.997 607 K HN 0.803 nan 8.250 nan 0.000 0.477 608 Q N 0.814 120.611 119.800 -0.005 0.000 2.256 608 Q HA 0.365 4.713 4.340 0.013 0.000 0.232 608 Q C 1.878 177.876 176.000 -0.004 0.000 0.965 608 Q CA 0.253 56.054 55.803 -0.004 0.000 0.908 608 Q CB 1.108 29.844 28.738 -0.003 0.000 1.209 608 Q HN 0.845 nan 8.270 nan 0.000 0.489 609 E N 1.032 121.230 120.200 -0.003 0.000 2.160 609 E HA -0.274 4.083 4.350 0.013 0.000 0.195 609 E C 1.396 177.994 176.600 -0.003 0.000 0.991 609 E CA 1.819 58.217 56.400 -0.003 0.000 0.810 609 E CB -0.572 29.126 29.700 -0.003 0.000 0.742 609 E HN 0.722 nan 8.360 nan 0.000 0.466 610 D N -0.733 119.665 120.400 -0.003 0.000 2.239 610 D HA -0.114 4.534 4.640 0.013 0.000 0.202 610 D C 1.752 178.050 176.300 -0.003 0.000 0.993 610 D CA 2.163 56.161 54.000 -0.003 0.000 0.874 610 D CB -0.439 40.359 40.800 -0.003 0.000 0.922 610 D HN 0.738 nan 8.370 nan 0.000 0.464 611 G N -0.872 107.926 108.800 -0.004 0.000 2.225 611 G HA2 -0.281 3.687 3.960 0.013 0.000 0.254 611 G HA3 -0.281 3.687 3.960 0.013 0.000 0.254 611 G C 0.631 175.528 174.900 -0.005 0.000 0.988 611 G CA 1.044 46.141 45.100 -0.005 0.000 0.625 611 G HN 0.671 nan 8.290 nan 0.000 0.527 612 T N -1.244 113.307 114.554 -0.005 0.000 2.874 612 T HA 0.691 5.049 4.350 0.013 0.000 0.281 612 T C 0.171 174.867 174.700 -0.007 0.000 0.994 612 T CA 0.390 62.486 62.100 -0.006 0.000 1.015 612 T CB 2.048 70.913 68.868 -0.005 0.000 1.028 612 T HN 0.452 nan 8.240 nan 0.000 0.523 613 S N 0.827 116.521 115.700 -0.010 0.000 2.475 613 S HA 0.626 5.104 4.470 0.013 0.000 0.298 613 S C -0.883 173.710 174.600 -0.012 0.000 1.119 613 S CA -0.772 57.421 58.200 -0.012 0.000 1.085 613 S CB 0.853 64.043 63.200 -0.017 0.000 1.028 613 S HN 0.723 nan 8.310 nan 0.000 0.489 614 L N 3.403 124.620 121.223 -0.009 0.000 2.329 614 L HA 0.654 5.002 4.340 0.013 0.000 0.279 614 L C -0.503 176.364 176.870 -0.005 0.000 1.014 614 L CA -0.680 54.159 54.840 -0.003 0.000 0.814 614 L CB 1.276 43.339 42.059 0.006 0.000 1.257 614 L HN 0.360 nan 8.230 nan 0.000 0.424 615 K N 3.423 123.821 120.400 -0.003 0.000 2.379 615 K HA 0.500 4.828 4.320 0.013 0.000 0.284 615 K C -0.910 175.731 176.600 0.068 0.000 1.044 615 K CA -0.018 56.255 56.287 -0.023 0.000 0.974 615 K CB 0.363 32.823 32.500 -0.067 0.000 0.962 615 K HN 0.489 nan 8.250 nan 0.000 0.474 616 V N 0.487 120.431 119.914 0.051 0.000 3.074 616 V HA 0.934 5.062 4.120 0.013 0.000 0.314 616 V C -0.702 175.498 176.094 0.176 0.000 1.117 616 V CA -1.174 61.196 62.300 0.117 0.000 1.014 616 V CB 1.805 33.660 31.823 0.054 0.000 1.057 616 V HN 0.719 nan 8.190 nan 0.000 0.438 617 A N 1.735 124.671 122.820 0.194 0.000 2.318 617 A HA 0.863 5.190 4.320 0.013 0.000 0.324 617 A C -0.691 176.940 177.584 0.078 0.000 1.170 617 A CA -0.650 51.494 52.037 0.179 0.000 0.810 617 A CB 1.402 20.496 19.000 0.156 0.000 1.198 617 A HN 1.358 nan 8.150 nan 0.000 0.484 618 V N 3.223 123.174 119.914 0.060 0.000 2.487 618 V HA 0.391 4.518 4.120 0.013 0.000 0.298 618 V C -0.178 175.933 176.094 0.028 0.000 1.028 618 V CA -0.649 61.671 62.300 0.035 0.000 0.860 618 V CB 1.594 33.432 31.823 0.026 0.000 0.991 618 V HN 0.878 nan 8.190 nan 0.000 0.427 619 K N 2.902 123.315 120.400 0.022 0.000 2.244 619 K HA 0.638 4.965 4.320 0.013 0.000 0.260 619 K C -0.043 176.572 176.600 0.026 0.000 0.951 619 K CA -0.515 55.784 56.287 0.019 0.000 0.826 619 K CB 2.229 34.735 32.500 0.010 0.000 1.108 619 K HN 0.857 nan 8.250 nan 0.000 0.433 620 T N 0.249 114.812 114.554 0.016 0.000 2.943 620 T HA 0.772 5.130 4.350 0.013 0.000 0.284 620 T C 0.087 174.789 174.700 0.004 0.000 1.015 620 T CA -0.893 61.212 62.100 0.007 0.000 1.042 620 T CB 1.032 69.898 68.868 -0.003 0.000 1.055 620 T HN 0.742 nan 8.240 nan 0.000 0.500 621 M N -1.005 118.584 119.600 -0.018 0.000 3.012 621 M HA 0.579 5.067 4.480 0.013 0.000 0.272 621 M C -2.157 174.097 176.300 -0.077 0.000 1.187 621 M CA -1.182 54.102 55.300 -0.027 0.000 0.813 621 M CB 1.867 34.473 32.600 0.010 0.000 1.626 621 M HN 0.452 nan 8.290 nan 0.000 0.507 622 K N 0.894 121.248 120.400 -0.076 0.000 2.316 622 K HA 0.730 5.058 4.320 0.013 0.000 0.251 622 K C -1.756 174.772 176.600 -0.120 0.000 0.934 622 K CA -0.873 55.354 56.287 -0.100 0.000 0.802 622 K CB 2.499 34.962 32.500 -0.062 0.000 1.171 622 K HN 0.507 nan 8.250 nan 0.000 0.426 623 L N 3.052 124.181 121.223 -0.157 0.000 2.334 623 L HA 0.071 4.419 4.340 0.013 0.000 0.277 623 L C 1.467 178.294 176.870 -0.071 0.000 1.075 623 L CA 0.287 55.050 54.840 -0.129 0.000 0.804 623 L CB 1.015 42.969 42.059 -0.174 0.000 1.174 623 L HN 0.728 nan 8.230 nan 0.000 0.438 624 D N 1.020 121.396 120.400 -0.040 0.000 2.310 624 D HA -0.106 4.541 4.640 0.013 0.000 0.212 624 D C -0.096 176.188 176.300 -0.026 0.000 0.965 624 D CA 0.697 54.681 54.000 -0.027 0.000 0.879 624 D CB 0.086 40.878 40.800 -0.013 0.000 0.921 624 D HN 0.725 nan 8.370 nan 0.000 0.510 625 N N -2.500 116.182 118.700 -0.030 0.000 2.927 625 N HA 0.103 4.851 4.740 0.013 0.000 0.248 625 N C -0.570 174.922 175.510 -0.030 0.000 1.443 625 N CA -0.683 52.352 53.050 -0.025 0.000 0.870 625 N CB 1.412 39.890 38.487 -0.014 0.000 1.444 625 N HN -0.214 nan 8.380 nan 0.000 0.519 626 S N -0.557 115.128 115.700 -0.025 0.000 2.631 626 S HA 0.114 4.591 4.470 0.013 0.000 0.217 626 S C 0.077 174.668 174.600 -0.015 0.000 0.958 626 S CA -0.074 58.110 58.200 -0.026 0.000 0.920 626 S CB -1.079 62.107 63.200 -0.023 0.000 0.776 626 S HN 0.717 nan 8.310 nan 0.000 0.517 627 S N 0.751 116.445 115.700 -0.009 0.000 2.584 627 S HA 0.207 4.685 4.470 0.013 0.000 0.270 627 S C 1.128 175.731 174.600 0.006 0.000 1.346 627 S CA -0.479 57.721 58.200 -0.001 0.000 1.018 627 S CB 0.570 63.771 63.200 0.002 0.000 0.899 627 S HN 0.324 nan 8.310 nan 0.000 0.542 628 Q N 1.882 121.687 119.800 0.009 0.000 2.079 628 Q HA -0.060 4.287 4.340 0.013 0.000 0.200 628 Q C 2.985 178.999 176.000 0.023 0.000 0.974 628 Q CA 2.294 58.106 55.803 0.015 0.000 0.840 628 Q CB -1.433 27.313 28.738 0.013 0.000 0.898 628 Q HN 0.915 nan 8.270 nan 0.000 0.430 629 R N 1.196 121.708 120.500 0.021 0.000 2.105 629 R HA -0.194 4.153 4.340 0.013 0.000 0.239 629 R C 1.958 178.281 176.300 0.037 0.000 1.135 629 R CA 1.997 58.113 56.100 0.026 0.000 0.967 629 R CB -1.080 29.232 30.300 0.020 0.000 0.861 629 R HN 0.426 nan 8.270 nan 0.000 0.442 630 E N -0.084 120.136 120.200 0.034 0.000 2.028 630 E HA -0.069 4.289 4.350 0.013 0.000 0.190 630 E C 2.129 178.773 176.600 0.073 0.000 0.984 630 E CA 1.674 58.101 56.400 0.044 0.000 0.800 630 E CB -0.309 29.401 29.700 0.018 0.000 0.758 630 E HN 0.341 nan 8.360 nan 0.000 0.448 631 I N 1.077 121.677 120.570 0.051 0.000 2.163 631 I HA -0.250 3.928 4.170 0.013 0.000 0.243 631 I C 2.822 179.008 176.117 0.115 0.000 1.085 631 I CA 2.093 63.437 61.300 0.072 0.000 1.347 631 I CB -1.876 36.145 38.000 0.034 0.000 1.044 631 I HN 0.634 nan 8.210 nan 0.000 0.408 632 E N -0.207 120.039 120.200 0.077 0.000 2.110 632 E HA -0.328 4.030 4.350 0.013 0.000 0.193 632 E C 2.058 178.703 176.600 0.075 0.000 0.988 632 E CA 1.585 58.025 56.400 0.066 0.000 0.804 632 E CB -0.835 28.891 29.700 0.042 0.000 0.745 632 E HN 0.815 nan 8.360 nan 0.000 0.458 633 E N -1.619 118.633 120.200 0.087 0.000 2.106 633 E HA -0.070 4.288 4.350 0.013 0.000 0.192 633 E C 1.911 178.575 176.600 0.106 0.000 0.984 633 E CA 0.951 57.400 56.400 0.082 0.000 0.806 633 E CB -0.251 29.495 29.700 0.077 0.000 0.750 633 E HN 0.578 nan 8.360 nan 0.000 0.458 634 F N 1.031 120.989 119.950 0.013 0.000 2.113 634 F HA -0.122 4.413 4.527 0.012 0.000 0.297 634 F C 1.870 177.677 175.800 0.011 0.000 1.103 634 F CA 1.317 59.326 58.000 0.014 0.000 1.248 634 F CB -0.074 38.930 39.000 0.006 0.000 0.999 634 F HN -0.010 nan 8.300 nan 0.000 0.475 635 L N -0.808 120.506 121.223 0.152 0.000 2.141 635 L HA -0.203 4.144 4.340 0.013 0.000 0.209 635 L C 2.467 179.311 176.870 -0.043 0.000 1.094 635 L CA 1.209 56.078 54.840 0.048 0.000 0.763 635 L CB -0.872 41.244 42.059 0.096 0.000 0.908 635 L HN 0.080 nan 8.230 nan 0.000 0.437 636 S N -0.418 115.269 115.700 -0.021 0.000 2.368 636 S HA -0.230 4.247 4.470 0.013 0.000 0.224 636 S C 1.899 176.464 174.600 -0.058 0.000 1.029 636 S CA 1.458 59.642 58.200 -0.028 0.000 0.988 636 S CB -0.135 63.068 63.200 0.004 0.000 0.838 636 S HN 0.443 nan 8.310 nan 0.000 0.462 637 E N 1.277 121.433 120.200 -0.073 0.000 2.077 637 E HA -0.122 4.235 4.350 0.013 0.000 0.193 637 E C 2.100 178.596 176.600 -0.173 0.000 0.989 637 E CA 0.989 57.358 56.400 -0.051 0.000 0.800 637 E CB -0.268 29.408 29.700 -0.041 0.000 0.746 637 E HN 0.460 nan 8.360 nan 0.000 0.452 638 A N 1.120 123.764 122.820 -0.294 0.000 1.902 638 A HA -0.121 4.207 4.320 0.013 0.000 0.217 638 A C 2.405 179.848 177.584 -0.235 0.000 1.181 638 A CA 1.821 53.678 52.037 -0.300 0.000 0.623 638 A CB -0.838 17.971 19.000 -0.318 0.000 0.818 638 A HN 0.427 nan 8.150 nan 0.000 0.443 639 A N -0.955 121.759 122.820 -0.177 0.000 1.902 639 A HA -0.170 4.158 4.320 0.013 0.000 0.217 639 A C 2.312 179.758 177.584 -0.230 0.000 1.181 639 A CA 1.682 53.627 52.037 -0.154 0.000 0.623 639 A CB -1.282 17.664 19.000 -0.090 0.000 0.818 639 A HN 0.607 nan 8.150 nan 0.000 0.443 640 C N -0.938 118.199 119.300 -0.271 0.000 2.432 640 C HA -0.137 4.331 4.460 0.013 0.000 0.277 640 C C 2.884 177.250 174.990 -1.040 0.000 1.249 640 C CA 1.449 60.202 59.018 -0.441 0.000 1.725 640 C CB -1.300 26.277 27.740 -0.272 0.000 2.028 640 C HN 0.652 nan 8.230 nan 0.000 0.477 641 M N 0.332 119.326 119.600 -1.009 0.000 2.159 641 M HA -0.165 4.323 4.480 0.013 0.000 0.263 641 M C 2.288 178.195 176.300 -0.655 0.000 1.063 641 M CA 1.523 56.110 55.300 -1.188 0.000 1.110 641 M CB -0.532 31.780 32.600 -0.479 0.000 1.374 641 M HN 0.366 nan 8.290 nan 0.000 0.411 642 K N 0.285 120.446 120.400 -0.398 0.000 2.211 642 K HA -0.157 4.171 4.320 0.013 0.000 0.203 642 K C 0.832 177.341 176.600 -0.152 0.000 1.050 642 K CA 1.135 57.299 56.287 -0.205 0.000 0.945 642 K CB 0.096 32.510 32.500 -0.143 0.000 0.732 642 K HN 0.260 nan 8.250 nan 0.000 0.451 643 D N -0.003 120.268 120.400 -0.215 0.000 2.355 643 D HA -0.046 4.602 4.640 0.013 0.000 0.218 643 D C -0.277 176.107 176.300 0.140 0.000 1.004 643 D CA 0.304 54.272 54.000 -0.054 0.000 0.880 643 D CB 0.055 40.829 40.800 -0.044 0.000 0.911 643 D HN 0.036 nan 8.370 nan 0.000 0.528 644 F N 1.381 121.355 119.950 0.041 0.000 2.506 644 F HA 0.121 4.656 4.527 0.012 0.000 0.369 644 F C 1.073 176.869 175.800 -0.006 0.000 1.114 644 F CA -0.655 57.413 58.000 0.113 0.000 1.121 644 F CB 0.160 39.197 39.000 0.062 0.000 1.104 644 F HN -0.359 nan 8.300 nan 0.000 0.564 645 S N 4.190 119.978 115.700 0.146 0.000 2.406 645 S HA 0.285 4.763 4.470 0.013 0.000 0.224 645 S C -1.117 173.351 174.600 -0.221 0.000 1.426 645 S CA -0.307 57.881 58.200 -0.021 0.000 1.179 645 S CB -0.310 62.917 63.200 0.044 0.000 1.042 645 S HN 0.679 nan 8.310 nan 0.000 0.479 646 H N 4.030 122.840 119.070 -0.434 0.000 2.954 646 H HA 0.332 4.896 4.556 0.013 0.000 0.361 646 H C -2.450 172.722 175.328 -0.261 0.000 1.122 646 H CA -1.428 54.323 56.048 -0.495 0.000 1.217 646 H CB 2.478 31.626 29.762 -1.024 0.000 1.776 646 H HN 0.245 nan 8.280 nan 0.000 0.533 647 P HA -0.092 nan 4.420 nan 0.000 0.219 647 P C 0.099 177.398 177.300 -0.002 0.000 1.146 647 P CA 1.247 64.237 63.100 -0.183 0.000 0.808 647 P CB 0.329 31.888 31.700 -0.235 0.000 0.779 648 N N -1.106 117.717 118.700 0.205 0.000 2.251 648 N HA 0.161 4.909 4.740 0.013 0.000 0.217 648 N C -0.729 174.833 175.510 0.087 0.000 1.124 648 N CA -0.133 53.017 53.050 0.168 0.000 0.843 648 N CB 0.550 39.154 38.487 0.195 0.000 1.024 648 N HN -0.061 nan 8.380 nan 0.000 0.501 649 V N 1.290 121.239 119.914 0.059 0.000 2.577 649 V HA 0.308 4.436 4.120 0.013 0.000 0.303 649 V C -0.112 176.057 176.094 0.125 0.000 1.042 649 V CA -1.036 61.292 62.300 0.046 0.000 0.872 649 V CB 2.346 34.085 31.823 -0.140 0.000 0.998 649 V HN 0.147 nan 8.190 nan 0.000 0.423 650 I N 4.329 125.032 120.570 0.222 0.000 2.692 650 I HA 0.282 4.460 4.170 0.013 0.000 0.284 650 I C 0.604 176.825 176.117 0.173 0.000 1.159 650 I CA 0.017 61.402 61.300 0.142 0.000 1.423 650 I CB 0.412 38.453 38.000 0.068 0.000 1.380 650 I HN 0.671 nan 8.210 nan 0.000 0.580 651 R N 7.369 127.918 120.500 0.082 0.000 2.295 651 R HA 0.386 4.733 4.340 0.013 0.000 0.324 651 R C -1.010 175.296 176.300 0.009 0.000 0.968 651 R CA -0.798 55.344 56.100 0.071 0.000 0.837 651 R CB 1.167 31.492 30.300 0.041 0.000 1.133 651 R HN 0.691 nan 8.270 nan 0.000 0.450 652 L N 5.462 126.673 121.223 -0.022 0.000 2.455 652 L HA 0.068 4.415 4.340 0.013 0.000 0.272 652 L C 0.375 177.215 176.870 -0.049 0.000 1.174 652 L CA 0.160 54.961 54.840 -0.066 0.000 0.869 652 L CB 0.642 42.631 42.059 -0.117 0.000 1.130 652 L HN 0.851 nan 8.230 nan 0.000 0.474 653 L N 4.905 126.107 121.223 -0.035 0.000 2.202 653 L HA 0.391 4.739 4.340 0.013 0.000 0.205 653 L C 1.053 177.908 176.870 -0.024 0.000 1.083 653 L CA 0.604 55.430 54.840 -0.022 0.000 0.790 653 L CB -0.393 41.661 42.059 -0.009 0.000 0.942 653 L HN 0.883 nan 8.230 nan 0.000 0.452 654 G N -0.701 108.085 108.800 -0.023 0.000 2.324 654 G HA2 0.369 4.337 3.960 0.013 0.000 0.293 654 G HA3 0.369 4.337 3.960 0.013 0.000 0.293 654 G C -1.845 173.060 174.900 0.010 0.000 1.297 654 G CA -0.094 44.998 45.100 -0.013 0.000 0.853 654 G HN -0.090 nan 8.290 nan 0.000 0.535 655 V N -2.964 116.973 119.914 0.039 0.000 2.656 655 V HA 0.769 4.897 4.120 0.013 0.000 0.307 655 V C 0.061 176.194 176.094 0.065 0.000 1.051 655 V CA -1.073 61.280 62.300 0.088 0.000 0.893 655 V CB 0.943 32.893 31.823 0.211 0.000 0.999 655 V HN 1.110 nan 8.190 nan 0.000 0.426 656 C N 4.927 124.257 119.300 0.049 0.000 2.370 656 C HA 0.751 5.219 4.460 0.013 0.000 0.354 656 C C 0.160 175.159 174.990 0.016 0.000 1.218 656 C CA -0.392 58.642 59.018 0.026 0.000 2.154 656 C CB 0.429 28.177 27.740 0.013 0.000 2.391 656 C HN 0.849 nan 8.230 nan 0.000 0.540 657 I N 2.466 123.036 120.570 -0.001 0.000 2.410 657 I HA 0.357 4.534 4.170 0.013 0.000 0.286 657 I C 0.001 176.099 176.117 -0.031 0.000 1.009 657 I CA 0.047 61.330 61.300 -0.028 0.000 1.111 657 I CB 1.007 38.990 38.000 -0.028 0.000 1.262 657 I HN 0.700 nan 8.210 nan 0.000 0.443 658 E N 5.438 125.613 120.200 -0.041 0.000 2.281 658 E HA 0.614 4.971 4.350 0.013 0.000 0.257 658 E C -0.892 175.681 176.600 -0.044 0.000 0.971 658 E CA -1.135 55.244 56.400 -0.035 0.000 0.839 658 E CB 1.708 31.391 29.700 -0.028 0.000 1.238 658 E HN 0.314 nan 8.360 nan 0.000 0.412 659 M N 0.896 120.475 119.600 -0.035 0.000 2.423 659 M HA 0.279 4.767 4.480 0.013 0.000 0.335 659 M C 0.104 176.384 176.300 -0.034 0.000 1.177 659 M CA -0.634 54.644 55.300 -0.037 0.000 1.038 659 M CB 1.381 33.964 32.600 -0.029 0.000 1.641 659 M HN 0.360 nan 8.290 nan 0.000 0.455 660 S N 0.584 116.262 115.700 -0.037 0.000 2.585 660 S HA 0.129 4.607 4.470 0.013 0.000 0.273 660 S C 1.268 175.853 174.600 -0.024 0.000 1.339 660 S CA -0.074 58.107 58.200 -0.031 0.000 1.028 660 S CB 0.592 63.771 63.200 -0.034 0.000 0.906 660 S HN 0.738 nan 8.310 nan 0.000 0.528 661 S N 2.711 118.399 115.700 -0.020 0.000 2.440 661 S HA -0.132 4.346 4.470 0.013 0.000 0.238 661 S C 1.943 176.534 174.600 -0.016 0.000 1.010 661 S CA 1.246 59.436 58.200 -0.016 0.000 0.972 661 S CB -0.872 62.319 63.200 -0.014 0.000 0.774 661 S HN 0.895 nan 8.310 nan 0.000 0.501 662 Q N 0.970 120.760 119.800 -0.018 0.000 2.376 662 Q HA 0.518 4.866 4.340 0.013 0.000 0.206 662 Q C 1.531 177.520 176.000 -0.018 0.000 0.921 662 Q CA 0.959 56.752 55.803 -0.016 0.000 0.911 662 Q CB -0.672 28.057 28.738 -0.016 0.000 1.032 662 Q HN 1.493 nan 8.270 nan 0.000 0.510 663 G N -2.236 106.551 108.800 -0.022 0.000 2.157 663 G HA2 0.351 4.319 3.960 0.013 0.000 0.118 663 G HA3 0.351 4.319 3.960 0.013 0.000 0.118 663 G C 0.075 174.957 174.900 -0.030 0.000 1.032 663 G CA 0.049 45.135 45.100 -0.024 0.000 0.697 663 G HN 1.524 nan 8.290 nan 0.000 0.495 664 I N 0.392 120.940 120.570 -0.037 0.000 2.378 664 I HA 0.874 5.052 4.170 0.013 0.000 0.291 664 I C -1.841 174.237 176.117 -0.066 0.000 0.992 664 I CA -2.752 58.519 61.300 -0.048 0.000 1.154 664 I CB 0.935 38.908 38.000 -0.046 0.000 1.315 664 I HN -0.000 nan 8.210 nan 0.000 0.448 665 P HA 0.291 nan 4.420 nan 0.000 0.261 665 P C -0.169 177.046 177.300 -0.142 0.000 1.173 665 P CA 0.424 63.456 63.100 -0.113 0.000 0.760 665 P CB 0.059 31.673 31.700 -0.143 0.000 0.783 666 K N 4.084 124.408 120.400 -0.127 0.000 2.562 666 K HA 0.459 4.786 4.320 0.013 0.000 0.206 666 K C -2.758 173.763 176.600 -0.133 0.000 1.033 666 K CA -1.814 54.400 56.287 -0.122 0.000 1.029 666 K CB -0.129 32.327 32.500 -0.073 0.000 1.393 666 K HN 0.340 nan 8.250 nan 0.000 0.539 667 P HA 0.242 nan 4.420 nan 0.000 0.270 667 P C -0.302 176.971 177.300 -0.045 0.000 1.223 667 P CA -0.122 62.872 63.100 -0.176 0.000 0.785 667 P CB 0.544 31.958 31.700 -0.477 0.000 0.923 668 M N 1.520 121.134 119.600 0.023 0.000 2.151 668 M HA 0.309 4.797 4.480 0.013 0.000 0.290 668 M C -0.621 175.724 176.300 0.074 0.000 0.965 668 M CA -1.013 54.310 55.300 0.038 0.000 0.930 668 M CB 2.125 34.735 32.600 0.017 0.000 1.560 668 M HN 0.063 nan 8.290 nan 0.000 0.438 669 V N 3.990 123.954 119.914 0.083 0.000 2.539 669 V HA 0.632 4.760 4.120 0.013 0.000 0.292 669 V C -0.810 175.298 176.094 0.023 0.000 1.045 669 V CA -0.492 61.848 62.300 0.068 0.000 0.945 669 V CB 1.280 33.145 31.823 0.069 0.000 0.993 669 V HN 0.691 nan 8.190 nan 0.000 0.464 670 I N 6.635 127.210 120.570 0.008 0.000 2.355 670 I HA 0.558 4.735 4.170 0.013 0.000 0.288 670 I C -0.234 175.878 176.117 -0.010 0.000 0.999 670 I CA -0.511 60.792 61.300 0.005 0.000 1.163 670 I CB 0.957 38.962 38.000 0.009 0.000 1.316 670 I HN 0.644 nan 8.210 nan 0.000 0.454 671 L N 7.557 128.779 121.223 -0.002 0.000 2.354 671 L HA 0.620 4.968 4.340 0.013 0.000 0.264 671 L C -2.361 174.523 176.870 0.022 0.000 1.008 671 L CA -1.865 52.967 54.840 -0.013 0.000 0.819 671 L CB 2.260 44.293 42.059 -0.043 0.000 1.339 671 L HN 0.318 nan 8.230 nan 0.000 0.420 672 P HA -0.015 nan 4.420 nan 0.000 0.268 672 P C -0.926 176.417 177.300 0.072 0.000 1.205 672 P CA 0.018 63.145 63.100 0.045 0.000 0.771 672 P CB 0.449 32.160 31.700 0.018 0.000 0.858 673 F N 3.564 123.497 119.950 -0.028 0.000 2.427 673 F HA 0.287 4.820 4.527 0.011 0.000 0.352 673 F C 0.304 176.081 175.800 -0.038 0.000 1.100 673 F CA -0.373 57.611 58.000 -0.028 0.000 1.191 673 F CB 0.622 39.607 39.000 -0.026 0.000 1.128 673 F HN 0.106 nan 8.300 nan 0.000 0.533 674 M N 7.724 126.950 119.600 -0.624 0.000 2.055 674 M HA 0.162 4.649 4.480 0.013 0.000 0.346 674 M C 0.850 176.836 176.300 -0.524 0.000 1.074 674 M CA -0.426 54.629 55.300 -0.409 0.000 1.009 674 M CB 1.344 33.772 32.600 -0.287 0.000 1.423 674 M HN 0.728 nan 8.290 nan 0.000 0.410 675 K N 1.278 121.543 120.400 -0.225 0.000 2.280 675 K HA -0.144 4.184 4.320 0.013 0.000 0.202 675 K C 0.320 176.912 176.600 -0.013 0.000 1.047 675 K CA 1.636 57.907 56.287 -0.026 0.000 0.942 675 K CB -0.093 32.405 32.500 -0.003 0.000 0.739 675 K HN 0.424 nan 8.250 nan 0.000 0.457 676 Y N 1.393 121.679 120.300 -0.022 0.000 2.490 676 Y HA 0.237 4.794 4.550 0.012 0.000 0.281 676 Y C 1.541 177.427 175.900 -0.022 0.000 1.174 676 Y CA -0.168 57.937 58.100 0.008 0.000 1.295 676 Y CB -0.265 38.183 38.460 -0.019 0.000 1.062 676 Y HN 0.414 nan 8.280 nan 0.000 0.522 677 G N 0.975 109.779 108.800 0.007 0.000 2.598 677 G HA2 -0.255 3.713 3.960 0.013 0.000 0.244 677 G HA3 -0.255 3.713 3.960 0.013 0.000 0.244 677 G C -0.414 174.462 174.900 -0.040 0.000 1.302 677 G CA -0.205 44.866 45.100 -0.048 0.000 0.903 677 G HN 0.362 nan 8.290 nan 0.000 0.575 678 D N -0.085 120.298 120.400 -0.028 0.000 2.283 678 D HA 0.356 5.004 4.640 0.013 0.000 0.248 678 D C 1.633 177.915 176.300 -0.030 0.000 1.072 678 D CA -0.254 53.727 54.000 -0.033 0.000 0.929 678 D CB 1.797 42.589 40.800 -0.013 0.000 1.182 678 D HN 0.634 nan 8.370 nan 0.000 0.433 679 L N 1.508 122.691 121.223 -0.066 0.000 2.093 679 L HA -0.185 4.163 4.340 0.013 0.000 0.208 679 L C 2.283 179.150 176.870 -0.005 0.000 1.085 679 L CA 1.568 56.334 54.840 -0.124 0.000 0.755 679 L CB -0.924 41.006 42.059 -0.215 0.000 0.904 679 L HN 0.626 nan 8.230 nan 0.000 0.435 680 H N -0.810 118.234 119.070 -0.043 0.000 2.290 680 H HA -0.168 4.396 4.556 0.012 0.000 0.298 680 H C 1.734 177.013 175.328 -0.081 0.000 1.087 680 H CA 2.160 58.195 56.048 -0.022 0.000 1.291 680 H CB 0.098 29.861 29.762 0.000 0.000 1.369 680 H HN 0.395 nan 8.280 nan 0.000 0.492 681 T N 0.235 114.730 114.554 -0.098 0.000 2.788 681 T HA -0.192 4.166 4.350 0.013 0.000 0.268 681 T C 1.768 176.164 174.700 -0.507 0.000 1.044 681 T CA 1.441 63.315 62.100 -0.377 0.000 1.139 681 T CB -0.688 67.962 68.868 -0.364 0.000 0.867 681 T HN 0.453 nan 8.240 nan 0.000 0.454 682 Y N 1.690 121.803 120.300 -0.311 0.000 2.145 682 Y HA -0.058 4.501 4.550 0.016 0.000 0.286 682 Y C 2.016 177.847 175.900 -0.115 0.000 1.145 682 Y CA 1.079 59.089 58.100 -0.150 0.000 1.148 682 Y CB -0.425 37.964 38.460 -0.119 0.000 0.981 682 Y HN 0.088 nan 8.280 nan 0.000 0.507 683 L N -0.359 120.832 121.223 -0.053 0.000 2.042 683 L HA -0.283 4.064 4.340 0.013 0.000 0.210 683 L C 2.421 179.184 176.870 -0.178 0.000 1.076 683 L CA 1.435 56.219 54.840 -0.093 0.000 0.749 683 L CB -0.672 41.344 42.059 -0.072 0.000 0.893 683 L HN 0.320 nan 8.230 nan 0.000 0.432 684 L N -1.763 119.305 121.223 -0.257 0.000 2.056 684 L HA -0.249 4.099 4.340 0.013 0.000 0.207 684 L C 2.491 179.317 176.870 -0.073 0.000 1.078 684 L CA 1.484 56.205 54.840 -0.200 0.000 0.749 684 L CB -0.667 41.229 42.059 -0.270 0.000 0.901 684 L HN 0.219 nan 8.230 nan 0.000 0.433 685 Y N -0.029 120.172 120.300 -0.164 0.000 2.333 685 Y HA -0.267 4.288 4.550 0.008 0.000 0.290 685 Y C 2.979 178.758 175.900 -0.202 0.000 1.144 685 Y CA 0.688 58.689 58.100 -0.164 0.000 1.228 685 Y CB -0.166 38.184 38.460 -0.183 0.000 0.985 685 Y HN 0.358 nan 8.280 nan 0.000 0.542 686 S N 0.479 116.107 115.700 -0.120 0.000 2.507 686 S HA -0.116 4.361 4.470 0.013 0.000 0.235 686 S C 1.468 176.035 174.600 -0.054 0.000 0.988 686 S CA 0.535 58.641 58.200 -0.156 0.000 0.944 686 S CB -0.253 62.808 63.200 -0.232 0.000 0.762 686 S HN 0.420 nan 8.310 nan 0.000 0.526 687 R N 0.178 120.661 120.500 -0.028 0.000 2.334 687 R HA 0.423 4.771 4.340 0.013 0.000 0.216 687 R C -0.310 175.995 176.300 0.007 0.000 0.905 687 R CA 0.098 56.197 56.100 -0.002 0.000 1.064 687 R CB 0.035 30.328 30.300 -0.010 0.000 1.046 687 R HN 0.406 nan 8.270 nan 0.000 0.508 688 L N 0.977 122.205 121.223 0.008 0.000 2.370 688 L HA 0.329 4.676 4.340 0.013 0.000 0.266 688 L C 0.096 176.954 176.870 -0.020 0.000 1.002 688 L CA -1.172 53.671 54.840 0.005 0.000 0.818 688 L CB 2.109 44.185 42.059 0.028 0.000 1.325 688 L HN -0.085 nan 8.230 nan 0.000 0.418 689 E N 1.003 121.190 120.200 -0.022 0.000 2.437 689 E HA 0.026 4.383 4.350 0.013 0.000 0.263 689 E C 0.961 177.525 176.600 -0.059 0.000 1.030 689 E CA 1.180 57.561 56.400 -0.033 0.000 0.934 689 E CB 0.522 30.208 29.700 -0.024 0.000 0.943 689 E HN 0.872 nan 8.360 nan 0.000 0.444 690 T N -1.693 112.824 114.554 -0.062 0.000 6.412 690 T HA -0.167 4.190 4.350 0.013 0.000 0.279 690 T C 0.654 175.277 174.700 -0.128 0.000 2.177 690 T CA 1.224 63.272 62.100 -0.087 0.000 3.599 690 T CB -1.792 67.016 68.868 -0.101 0.000 1.259 690 T HN 0.695 nan 8.240 nan 0.000 1.146 691 G N 1.858 110.586 108.800 -0.121 0.000 2.537 691 G HA2 0.684 4.652 3.960 0.013 0.000 0.297 691 G HA3 0.684 4.652 3.960 0.013 0.000 0.297 691 G C -2.151 172.687 174.900 -0.104 0.000 1.310 691 G CA -0.969 44.049 45.100 -0.136 0.000 1.027 691 G HN 0.514 nan 8.290 nan 0.000 0.505 692 P HA 0.322 nan 4.420 nan 0.000 0.270 692 P C 0.344 177.596 177.300 -0.080 0.000 1.227 692 P CA -0.128 62.904 63.100 -0.112 0.000 0.788 692 P CB 0.276 31.823 31.700 -0.255 0.000 0.926 693 K N 0.739 121.126 120.400 -0.021 0.000 2.332 693 K HA 0.047 4.375 4.320 0.013 0.000 0.246 693 K C 0.387 177.001 176.600 0.024 0.000 1.066 693 K CA 0.044 56.338 56.287 0.013 0.000 0.898 693 K CB -1.043 31.479 32.500 0.038 0.000 1.192 693 K HN 0.839 nan 8.250 nan 0.000 0.509 694 H N -0.394 118.662 119.070 -0.025 0.000 3.125 694 H HA 0.156 4.719 4.556 0.011 0.000 0.310 694 H C -0.222 175.105 175.328 -0.001 0.000 0.980 694 H CA 0.513 56.549 56.048 -0.019 0.000 1.422 694 H CB -0.390 29.361 29.762 -0.019 0.000 1.432 694 H HN 0.396 nan 8.280 nan 0.000 0.577 695 I N 9.101 129.366 120.570 -0.509 0.000 2.337 695 I HA 0.197 4.374 4.170 0.013 0.000 0.291 695 I C -1.809 173.992 176.117 -0.527 0.000 1.046 695 I CA -1.989 59.114 61.300 -0.327 0.000 1.324 695 I CB 1.060 39.006 38.000 -0.090 0.000 1.409 695 I HN 0.620 nan 8.210 nan 0.000 0.494 696 P HA 0.028 nan 4.420 nan 0.000 0.274 696 P C 0.696 177.927 177.300 -0.115 0.000 1.246 696 P CA -0.551 62.481 63.100 -0.114 0.000 0.795 696 P CB 1.168 32.862 31.700 -0.009 0.000 1.006 697 L N 1.820 123.016 121.223 -0.045 0.000 2.021 697 L HA -0.268 4.080 4.340 0.013 0.000 0.215 697 L C 2.366 179.192 176.870 -0.073 0.000 1.074 697 L CA 2.237 57.050 54.840 -0.045 0.000 0.760 697 L CB -1.735 40.319 42.059 -0.009 0.000 0.889 697 L HN 0.290 nan 8.230 nan 0.000 0.433 698 Q N -1.222 118.537 119.800 -0.070 0.000 2.152 698 Q HA -0.179 4.168 4.340 0.013 0.000 0.206 698 Q C 2.074 177.980 176.000 -0.157 0.000 0.985 698 Q CA 2.505 58.258 55.803 -0.084 0.000 0.863 698 Q CB -0.612 28.089 28.738 -0.061 0.000 0.904 698 Q HN 0.552 nan 8.270 nan 0.000 0.422 699 T N 0.301 114.721 114.554 -0.224 0.000 2.851 699 T HA 0.019 4.377 4.350 0.013 0.000 0.262 699 T C 1.715 176.012 174.700 -0.672 0.000 1.043 699 T CA 0.616 62.456 62.100 -0.435 0.000 1.140 699 T CB -0.133 68.506 68.868 -0.381 0.000 0.872 699 T HN 0.140 nan 8.240 nan 0.000 0.446 700 L N 0.631 121.642 121.223 -0.352 0.000 2.012 700 L HA -0.068 4.279 4.340 0.013 0.000 0.210 700 L C 2.515 179.351 176.870 -0.055 0.000 1.073 700 L CA 1.249 56.007 54.840 -0.136 0.000 0.748 700 L CB -0.664 41.381 42.059 -0.023 0.000 0.891 700 L HN 0.246 nan 8.230 nan 0.000 0.431 701 L N -0.208 120.976 121.223 -0.065 0.000 2.042 701 L HA -0.253 4.095 4.340 0.013 0.000 0.210 701 L C 2.721 179.591 176.870 -0.001 0.000 1.076 701 L CA 1.183 56.020 54.840 -0.007 0.000 0.749 701 L CB -0.438 41.614 42.059 -0.011 0.000 0.893 701 L HN 0.217 nan 8.230 nan 0.000 0.432 702 K N 0.209 120.548 120.400 -0.101 0.000 2.063 702 K HA -0.191 4.137 4.320 0.013 0.000 0.208 702 K C 1.820 178.449 176.600 0.049 0.000 1.048 702 K CA 1.672 57.913 56.287 -0.076 0.000 0.928 702 K CB -0.361 32.033 32.500 -0.177 0.000 0.713 702 K HN 0.026 nan 8.250 nan 0.000 0.442 703 F N 0.353 120.334 119.950 0.051 0.000 2.126 703 F HA -0.122 4.412 4.527 0.012 0.000 0.299 703 F C 2.145 178.015 175.800 0.116 0.000 1.096 703 F CA 1.231 59.269 58.000 0.064 0.000 1.255 703 F CB -0.720 38.312 39.000 0.054 0.000 0.997 703 F HN 0.025 nan 8.300 nan 0.000 0.479 704 M N -0.991 118.797 119.600 0.314 0.000 2.156 704 M HA -0.142 4.346 4.480 0.013 0.000 0.264 704 M C 2.211 178.716 176.300 0.341 0.000 1.067 704 M CA 0.938 56.436 55.300 0.329 0.000 1.131 704 M CB -0.582 32.159 32.600 0.236 0.000 1.368 704 M HN -0.089 nan 8.290 nan 0.000 0.416 705 V N 0.829 120.876 119.914 0.221 0.000 2.282 705 V HA -0.314 3.814 4.120 0.013 0.000 0.249 705 V C 1.798 177.979 176.094 0.146 0.000 1.057 705 V CA 2.040 64.436 62.300 0.160 0.000 1.032 705 V CB -0.763 31.122 31.823 0.103 0.000 0.645 705 V HN 0.416 nan 8.190 nan 0.000 0.447 706 D N -0.048 120.452 120.400 0.166 0.000 2.104 706 D HA -0.147 4.500 4.640 0.013 0.000 0.194 706 D C 2.022 178.398 176.300 0.127 0.000 0.994 706 D CA 1.552 55.642 54.000 0.149 0.000 0.830 706 D CB -0.250 40.655 40.800 0.175 0.000 0.959 706 D HN 0.434 nan 8.370 nan 0.000 0.452 707 I N 0.959 121.638 120.570 0.181 0.000 2.252 707 I HA -0.202 3.976 4.170 0.013 0.000 0.245 707 I C 2.487 178.589 176.117 -0.024 0.000 1.102 707 I CA 0.892 62.289 61.300 0.162 0.000 1.385 707 I CB -0.224 37.990 38.000 0.356 0.000 1.064 707 I HN -0.088 nan 8.210 nan 0.000 0.414 708 A N 1.112 123.912 122.820 -0.034 0.000 1.883 708 A HA -0.184 4.144 4.320 0.013 0.000 0.217 708 A C 2.316 179.779 177.584 -0.201 0.000 1.186 708 A CA 1.538 53.406 52.037 -0.281 0.000 0.624 708 A CB -0.937 18.001 19.000 -0.103 0.000 0.822 708 A HN 0.372 nan 8.150 nan 0.000 0.444 709 L N -0.749 120.429 121.223 -0.075 0.000 2.042 709 L HA -0.157 4.190 4.340 0.013 0.000 0.210 709 L C 2.850 179.561 176.870 -0.265 0.000 1.076 709 L CA 1.209 56.006 54.840 -0.071 0.000 0.749 709 L CB -0.784 41.339 42.059 0.106 0.000 0.893 709 L HN 0.504 nan 8.230 nan 0.000 0.432 710 G N -0.607 108.057 108.800 -0.226 0.000 2.418 710 G HA2 -0.231 3.737 3.960 0.013 0.000 0.217 710 G HA3 -0.231 3.737 3.960 0.013 0.000 0.217 710 G C 1.562 176.234 174.900 -0.380 0.000 1.158 710 G CA 0.527 45.441 45.100 -0.309 0.000 0.771 710 G HN 0.114 nan 8.290 nan 0.000 0.545 711 M N 0.425 119.733 119.600 -0.487 0.000 2.254 711 M HA 0.076 4.563 4.480 0.013 0.000 0.265 711 M C 2.195 178.079 176.300 -0.693 0.000 1.066 711 M CA 0.813 55.635 55.300 -0.796 0.000 1.123 711 M CB -0.871 30.758 32.600 -1.619 0.000 1.388 711 M HN 0.453 nan 8.290 nan 0.000 0.425 712 E N -0.000 119.932 120.200 -0.447 0.000 2.085 712 E HA -0.260 4.098 4.350 0.013 0.000 0.194 712 E C 2.034 178.508 176.600 -0.210 0.000 0.994 712 E CA 1.416 57.702 56.400 -0.190 0.000 0.801 712 E CB -0.223 29.419 29.700 -0.097 0.000 0.743 712 E HN 0.493 nan 8.360 nan 0.000 0.453 713 Y N 1.005 121.048 120.300 -0.429 0.000 2.114 713 Y HA -0.212 4.346 4.550 0.013 0.000 0.284 713 Y C 1.997 177.629 175.900 -0.447 0.000 1.143 713 Y CA 1.870 59.697 58.100 -0.455 0.000 1.135 713 Y CB -0.168 37.877 38.460 -0.693 0.000 0.980 713 Y HN 0.026 nan 8.280 nan 0.000 0.499 714 L N -1.054 119.921 121.223 -0.414 0.000 2.056 714 L HA -0.222 4.126 4.340 0.013 0.000 0.207 714 L C 2.813 179.510 176.870 -0.288 0.000 1.078 714 L CA 1.539 56.078 54.840 -0.502 0.000 0.749 714 L CB -0.956 40.827 42.059 -0.461 0.000 0.901 714 L HN 0.222 nan 8.230 nan 0.000 0.433 715 S N 0.310 115.887 115.700 -0.204 0.000 2.370 715 S HA -0.206 4.272 4.470 0.013 0.000 0.226 715 S C 1.849 176.395 174.600 -0.089 0.000 1.033 715 S CA 1.686 59.852 58.200 -0.056 0.000 1.011 715 S CB -0.270 62.974 63.200 0.074 0.000 0.852 715 S HN 0.429 nan 8.310 nan 0.000 0.457 716 N N 0.818 119.416 118.700 -0.170 0.000 2.272 716 N HA -0.023 4.724 4.740 0.013 0.000 0.185 716 N C 1.428 176.825 175.510 -0.188 0.000 1.014 716 N CA 0.835 53.780 53.050 -0.175 0.000 0.870 716 N CB -0.269 38.081 38.487 -0.228 0.000 0.975 716 N HN 0.422 nan 8.380 nan 0.000 0.433 717 R N 0.582 120.933 120.500 -0.248 0.000 2.427 717 R HA 0.204 4.552 4.340 0.013 0.000 0.262 717 R C -0.224 176.072 176.300 -0.007 0.000 0.943 717 R CA -0.178 55.826 56.100 -0.161 0.000 1.081 717 R CB 0.127 30.261 30.300 -0.277 0.000 1.166 717 R HN 0.057 nan 8.270 nan 0.000 0.534 718 N N 0.266 118.959 118.700 -0.011 0.000 2.721 718 N HA -0.271 4.476 4.740 0.013 0.000 0.249 718 N C -1.139 174.429 175.510 0.096 0.000 1.072 718 N CA 1.095 54.168 53.050 0.038 0.000 0.710 718 N CB -1.232 37.275 38.487 0.032 0.000 0.993 718 N HN 0.198 nan 8.380 nan 0.000 0.547 719 F N 0.938 120.852 119.950 -0.061 0.000 2.388 719 F HA 0.416 4.950 4.527 0.012 0.000 0.358 719 F C 0.071 175.862 175.800 -0.015 0.000 1.122 719 F CA -0.940 57.048 58.000 -0.020 0.000 1.056 719 F CB 0.622 39.602 39.000 -0.033 0.000 1.155 719 F HN -0.145 nan 8.300 nan 0.000 0.461 720 L N 6.295 127.407 121.223 -0.185 0.000 2.397 720 L HA 0.118 4.466 4.340 0.013 0.000 0.271 720 L C 1.404 178.324 176.870 0.082 0.000 1.148 720 L CA 0.287 55.142 54.840 0.025 0.000 0.825 720 L CB 0.448 42.539 42.059 0.053 0.000 1.117 720 L HN 0.666 nan 8.230 nan 0.000 0.456 721 H N 4.003 123.174 119.070 0.169 0.000 2.306 721 H HA 0.049 4.613 4.556 0.013 0.000 0.307 721 H C 0.652 176.069 175.328 0.148 0.000 1.061 721 H CA 1.551 57.736 56.048 0.228 0.000 1.359 721 H CB 0.553 30.444 29.762 0.215 0.000 1.407 721 H HN 0.601 nan 8.280 nan 0.000 0.517 722 R N -0.595 120.108 120.500 0.338 0.000 3.922 722 R HA -0.175 4.172 4.340 0.013 0.000 0.447 722 R C -0.536 175.811 176.300 0.078 0.000 1.035 722 R CA 1.154 57.180 56.100 -0.124 0.000 1.289 722 R CB -1.679 28.378 30.300 -0.403 0.000 1.906 722 R HN 0.320 nan 8.270 nan 0.000 0.540 723 D N 0.003 120.598 120.400 0.325 0.000 3.279 723 D HA 0.147 4.795 4.640 0.013 0.000 0.336 723 D C -1.124 175.141 176.300 -0.057 0.000 1.512 723 D CA -0.423 53.667 54.000 0.150 0.000 0.754 723 D CB 0.345 41.237 40.800 0.153 0.000 1.278 723 D HN 0.062 nan 8.370 nan 0.000 0.553 724 L N 1.519 122.602 121.223 -0.233 0.000 2.367 724 L HA 0.731 5.078 4.340 0.013 0.000 0.275 724 L C -0.485 176.338 176.870 -0.079 0.000 1.129 724 L CA 0.310 54.945 54.840 -0.342 0.000 0.839 724 L CB 0.829 42.751 42.059 -0.228 0.000 1.133 724 L HN 0.204 nan 8.230 nan 0.000 0.453 725 A N 3.639 126.403 122.820 -0.092 0.000 2.583 725 A HA 0.628 4.956 4.320 0.013 0.000 0.292 725 A C 0.422 178.012 177.584 0.011 0.000 1.045 725 A CA -0.163 51.799 52.037 -0.125 0.000 0.672 725 A CB 0.086 18.596 19.000 -0.816 0.000 1.283 725 A HN 1.151 nan 8.150 nan 0.000 0.419 726 A N 0.858 123.766 122.820 0.146 0.000 1.948 726 A HA -0.200 4.128 4.320 0.013 0.000 0.220 726 A C 1.955 179.583 177.584 0.074 0.000 1.177 726 A CA 2.298 54.428 52.037 0.155 0.000 0.636 726 A CB -0.685 18.495 19.000 0.300 0.000 0.815 726 A HN 1.211 nan 8.150 nan 0.000 0.449 727 R N -0.426 120.052 120.500 -0.035 0.000 2.152 727 R HA -0.044 4.304 4.340 0.013 0.000 0.232 727 R C 0.914 177.191 176.300 -0.039 0.000 1.117 727 R CA 1.757 57.823 56.100 -0.056 0.000 0.981 727 R CB -0.659 29.528 30.300 -0.189 0.000 0.870 727 R HN 0.604 nan 8.270 nan 0.000 0.451 728 N N -0.378 118.302 118.700 -0.033 0.000 2.251 728 N HA 0.154 4.901 4.740 0.013 0.000 0.217 728 N C -1.043 174.514 175.510 0.078 0.000 1.124 728 N CA -0.587 52.477 53.050 0.023 0.000 0.843 728 N CB 0.692 39.213 38.487 0.056 0.000 1.024 728 N HN 0.131 nan 8.380 nan 0.000 0.501 729 C N 1.438 120.766 119.300 0.047 0.000 2.379 729 C HA 0.539 5.007 4.460 0.013 0.000 0.323 729 C C -0.232 174.751 174.990 -0.011 0.000 1.262 729 C CA -0.927 58.120 59.018 0.049 0.000 1.581 729 C CB 0.435 28.206 27.740 0.051 0.000 2.221 729 C HN 0.285 nan 8.230 nan 0.000 0.497 730 M N 3.128 122.719 119.600 -0.016 0.000 2.598 730 M HA 0.554 5.041 4.480 0.013 0.000 0.317 730 M C -0.643 175.615 176.300 -0.070 0.000 1.179 730 M CA -0.751 54.517 55.300 -0.053 0.000 0.936 730 M CB 1.407 33.975 32.600 -0.055 0.000 1.713 730 M HN 0.482 nan 8.290 nan 0.000 0.460 731 L N 2.701 123.875 121.223 -0.081 0.000 2.264 731 L HA 0.438 4.785 4.340 0.013 0.000 0.289 731 L C 0.591 177.473 176.870 0.020 0.000 1.044 731 L CA -0.496 54.309 54.840 -0.059 0.000 0.807 731 L CB 0.760 42.747 42.059 -0.120 0.000 1.192 731 L HN 0.566 nan 8.230 nan 0.000 0.425 732 R N 1.349 121.867 120.500 0.030 0.000 2.707 732 R HA 0.036 4.383 4.340 0.013 0.000 0.270 732 R C 0.254 176.618 176.300 0.107 0.000 1.083 732 R CA -0.733 55.385 56.100 0.031 0.000 1.182 732 R CB 0.639 30.954 30.300 0.025 0.000 1.084 732 R HN 0.527 nan 8.270 nan 0.000 0.528 733 D N 0.895 121.300 120.400 0.009 0.000 2.265 733 D HA -0.150 4.497 4.640 0.013 0.000 0.208 733 D C 0.929 177.358 176.300 0.215 0.000 0.977 733 D CA 1.380 55.376 54.000 -0.008 0.000 0.871 733 D CB -0.067 40.679 40.800 -0.091 0.000 0.925 733 D HN 0.537 nan 8.370 nan 0.000 0.485 734 D N -0.829 119.656 120.400 0.141 0.000 2.342 734 D HA -0.045 4.603 4.640 0.013 0.000 0.221 734 D C 0.768 177.139 176.300 0.119 0.000 1.101 734 D CA -0.014 54.060 54.000 0.124 0.000 0.837 734 D CB 0.123 40.964 40.800 0.068 0.000 0.938 734 D HN -0.119 nan 8.370 nan 0.000 0.508 735 M N -0.526 119.163 119.600 0.148 0.000 2.943 735 M HA -0.156 4.332 4.480 0.013 0.000 0.198 735 M C -0.432 175.937 176.300 0.115 0.000 0.606 735 M CA 0.544 55.898 55.300 0.091 0.000 0.744 735 M CB -3.031 29.598 32.600 0.048 0.000 2.671 735 M HN 0.042 nan 8.290 nan 0.000 0.342 736 T N 1.217 115.827 114.554 0.094 0.000 2.888 736 T HA 0.355 4.712 4.350 0.013 0.000 0.301 736 T C 0.764 175.509 174.700 0.075 0.000 1.001 736 T CA -0.249 61.906 62.100 0.092 0.000 1.147 736 T CB 1.257 70.158 68.868 0.055 0.000 0.931 736 T HN 0.137 nan 8.240 nan 0.000 0.541 737 V N 3.888 123.864 119.914 0.104 0.000 2.509 737 V HA 0.390 4.517 4.120 0.013 0.000 0.284 737 V C 0.662 176.793 176.094 0.063 0.000 1.047 737 V CA -0.801 61.527 62.300 0.046 0.000 0.952 737 V CB 0.680 32.531 31.823 0.046 0.000 0.988 737 V HN 1.197 nan 8.190 nan 0.000 0.469 738 C N 4.073 123.402 119.300 0.048 0.000 2.563 738 C HA 0.873 5.340 4.460 0.013 0.000 0.314 738 C C -0.042 175.013 174.990 0.108 0.000 1.199 738 C CA -1.057 58.007 59.018 0.075 0.000 1.564 738 C CB 0.587 28.366 27.740 0.066 0.000 2.173 738 C HN 0.869 nan 8.230 nan 0.000 0.485 739 V N 1.002 121.008 119.914 0.152 0.000 2.775 739 V HA 0.852 4.980 4.120 0.013 0.000 0.299 739 V C 0.298 176.616 176.094 0.373 0.000 1.062 739 V CA 0.611 63.064 62.300 0.254 0.000 1.063 739 V CB 0.420 32.397 31.823 0.256 0.000 0.994 739 V HN 1.889 nan 8.190 nan 0.000 0.483 740 A N 1.974 125.027 122.820 0.389 0.000 2.567 740 A HA 0.749 5.076 4.320 0.013 0.000 0.289 740 A C -0.116 177.522 177.584 0.090 0.000 1.177 740 A CA -0.004 52.132 52.037 0.164 0.000 0.694 740 A CB 1.063 20.081 19.000 0.029 0.000 1.292 740 A HN 1.174 nan 8.150 nan 0.000 0.425 741 D N -1.504 118.734 120.400 -0.269 0.000 2.907 741 D HA -0.144 4.503 4.640 0.013 0.000 0.226 741 D C -0.263 175.946 176.300 -0.152 0.000 1.141 741 D CA 2.003 55.896 54.000 -0.179 0.000 0.779 741 D CB -1.960 38.838 40.800 -0.004 0.000 1.095 741 D HN 0.707 nan 8.370 nan 0.000 0.430 742 F N -1.003 118.794 119.950 -0.255 0.000 2.408 742 F HA 0.720 5.254 4.527 0.013 0.000 0.325 742 F C 1.244 177.071 175.800 0.046 0.000 1.082 742 F CA -0.189 57.620 58.000 -0.319 0.000 1.032 742 F CB 0.707 39.355 39.000 -0.586 0.000 1.259 742 F HN 0.170 nan 8.300 nan 0.000 0.503 743 G N 0.831 109.875 108.800 0.406 0.000 2.814 743 G HA2 0.218 4.185 3.960 0.013 0.000 0.677 743 G HA3 0.218 4.185 3.960 0.013 0.000 0.677 743 G C -1.079 173.900 174.900 0.133 0.000 1.429 743 G CA -0.575 44.779 45.100 0.424 0.000 0.868 743 G HN 1.650 nan 8.290 nan 0.000 0.553 764 V N 1.502 121.574 119.914 0.263 0.000 2.317 764 V HA -0.291 3.837 4.120 0.013 0.000 0.251 764 V C 2.221 178.441 176.094 0.210 0.000 1.065 764 V CA 2.189 64.601 62.300 0.187 0.000 1.049 764 V CB -0.384 31.501 31.823 0.103 0.000 0.651 764 V HN 0.443 nan 8.190 nan 0.000 0.450 765 K N -1.531 119.025 120.400 0.261 0.000 2.504 765 K HA -0.115 4.213 4.320 0.013 0.000 0.195 765 K C 1.590 178.225 176.600 0.060 0.000 1.036 765 K CA 0.830 57.172 56.287 0.092 0.000 0.984 765 K CB -0.084 32.357 32.500 -0.099 0.000 0.788 765 K HN 0.605 nan 8.250 nan 0.000 0.488 766 W N 0.791 122.235 121.300 0.241 0.000 3.177 766 W HA 0.254 4.921 4.660 0.010 0.000 0.309 766 W C 0.244 176.962 176.519 0.332 0.000 1.224 766 W CA -0.308 57.225 57.345 0.314 0.000 1.718 766 W CB 0.416 30.018 29.460 0.237 0.000 1.078 766 W HN -0.123 nan 8.180 nan 0.000 0.618 767 I N 1.344 122.114 120.570 0.333 0.000 2.342 767 I HA 0.258 4.436 4.170 0.013 0.000 0.291 767 I C 0.790 176.678 176.117 -0.381 0.000 1.010 767 I CA -0.583 60.777 61.300 0.100 0.000 1.308 767 I CB 0.892 38.957 38.000 0.108 0.000 1.400 767 I HN -0.295 nan 8.210 nan 0.000 0.488 768 A N 5.754 128.159 122.820 -0.691 0.000 2.466 768 A HA 0.186 4.514 4.320 0.013 0.000 0.238 768 A C 1.225 178.206 177.584 -1.005 0.000 1.074 768 A CA -0.204 50.905 52.037 -1.547 0.000 0.774 768 A CB 0.099 18.654 19.000 -0.742 0.000 1.015 768 A HN 0.766 nan 8.150 nan 0.000 0.498 769 I N 0.956 120.818 120.570 -1.180 0.000 2.151 769 I HA -0.281 3.896 4.170 0.013 0.000 0.243 769 I C 2.306 178.319 176.117 -0.173 0.000 1.080 769 I CA 2.102 63.151 61.300 -0.418 0.000 1.339 769 I CB -0.908 36.976 38.000 -0.193 0.000 1.039 769 I HN 0.799 nan 8.210 nan 0.000 0.409 770 E N 1.545 121.624 120.200 -0.201 0.000 2.204 770 E HA -0.153 4.205 4.350 0.013 0.000 0.194 770 E C 1.837 178.376 176.600 -0.102 0.000 0.989 770 E CA 1.760 58.102 56.400 -0.097 0.000 0.824 770 E CB -0.585 29.066 29.700 -0.081 0.000 0.756 770 E HN 0.590 nan 8.360 nan 0.000 0.477 771 S N 0.411 116.022 115.700 -0.149 0.000 2.470 771 S HA 0.045 4.522 4.470 0.013 0.000 0.225 771 S C 1.725 176.276 174.600 -0.081 0.000 1.006 771 S CA 0.081 58.236 58.200 -0.075 0.000 0.934 771 S CB -0.013 63.177 63.200 -0.017 0.000 0.778 771 S HN 0.086 nan 8.310 nan 0.000 0.517 772 L N 1.795 122.939 121.223 -0.132 0.000 2.056 772 L HA 0.127 4.475 4.340 0.013 0.000 0.207 772 L C 2.513 179.180 176.870 -0.338 0.000 1.078 772 L CA 1.458 56.193 54.840 -0.176 0.000 0.749 772 L CB -1.416 40.584 42.059 -0.098 0.000 0.901 772 L HN 0.311 nan 8.230 nan 0.000 0.433 773 A N -1.043 121.583 122.820 -0.324 0.000 1.930 773 A HA 0.014 4.342 4.320 0.013 0.000 0.215 773 A C 1.775 179.240 177.584 -0.197 0.000 1.176 773 A CA 1.772 53.582 52.037 -0.378 0.000 0.632 773 A CB -0.736 18.193 19.000 -0.120 0.000 0.819 773 A HN 0.470 nan 8.150 nan 0.000 0.445 774 D N -3.751 116.580 120.400 -0.115 0.000 2.538 774 D HA 0.421 5.069 4.640 0.013 0.000 0.241 774 D C 1.123 177.399 176.300 -0.039 0.000 1.297 774 D CA 1.315 55.275 54.000 -0.067 0.000 0.804 774 D CB -0.398 40.378 40.800 -0.041 0.000 1.122 774 D HN 1.254 nan 8.370 nan 0.000 0.519 775 R N -1.050 119.430 120.500 -0.034 0.000 3.902 775 R HA -0.143 4.204 4.340 0.013 0.000 0.445 775 R C 1.491 177.822 176.300 0.051 0.000 0.709 775 R CA 1.128 57.232 56.100 0.006 0.000 1.607 775 R CB -2.995 27.302 30.300 -0.005 0.000 2.233 775 R HN 1.286 nan 8.270 nan 0.000 0.430 776 V N -0.034 119.899 119.914 0.032 0.000 2.877 776 V HA 0.241 4.368 4.120 0.013 0.000 0.294 776 V C 0.336 176.497 176.094 0.113 0.000 1.280 776 V CA 1.648 63.976 62.300 0.047 0.000 1.372 776 V CB 0.105 31.930 31.823 0.002 0.000 0.867 776 V HN 0.817 nan 8.190 nan 0.000 0.513 777 Y N 3.828 124.124 120.300 -0.007 0.000 2.362 777 Y HA 0.530 5.087 4.550 0.012 0.000 0.326 777 Y C 0.150 176.061 175.900 0.018 0.000 1.083 777 Y CA -0.235 57.871 58.100 0.009 0.000 1.073 777 Y CB 1.942 40.412 38.460 0.016 0.000 1.211 777 Y HN 0.863 nan 8.280 nan 0.000 0.433 778 T N -0.963 113.514 114.554 -0.129 0.000 2.807 778 T HA 0.285 4.642 4.350 0.013 0.000 0.277 778 T C 1.034 175.719 174.700 -0.026 0.000 1.006 778 T CA -0.078 62.010 62.100 -0.019 0.000 1.006 778 T CB 1.083 69.931 68.868 -0.034 0.000 1.274 778 T HN 0.570 nan 8.240 nan 0.000 0.569 779 S N 0.127 115.855 115.700 0.046 0.000 2.440 779 S HA -0.094 4.384 4.470 0.013 0.000 0.238 779 S C 1.618 176.242 174.600 0.039 0.000 1.010 779 S CA 0.436 58.700 58.200 0.107 0.000 0.972 779 S CB -0.575 62.691 63.200 0.110 0.000 0.774 779 S HN 0.597 nan 8.310 nan 0.000 0.501 780 K N 1.658 122.031 120.400 -0.046 0.000 2.217 780 K HA 0.207 4.535 4.320 0.013 0.000 0.202 780 K C 2.281 178.848 176.600 -0.055 0.000 1.051 780 K CA 0.981 57.231 56.287 -0.061 0.000 0.952 780 K CB -0.695 31.775 32.500 -0.050 0.000 0.736 780 K HN 0.498 nan 8.250 nan 0.000 0.453 781 S N 1.629 117.189 115.700 -0.234 0.000 2.387 781 S HA -0.095 4.382 4.470 0.013 0.000 0.226 781 S C 1.354 175.891 174.600 -0.105 0.000 1.026 781 S CA 1.051 59.007 58.200 -0.408 0.000 0.972 781 S CB -0.123 62.279 63.200 -1.330 0.000 0.814 781 S HN 0.249 nan 8.310 nan 0.000 0.477 782 D N 1.444 121.866 120.400 0.037 0.000 2.117 782 D HA -0.051 4.597 4.640 0.013 0.000 0.197 782 D C 2.054 178.646 176.300 0.487 0.000 0.987 782 D CA 0.666 54.917 54.000 0.418 0.000 0.829 782 D CB -0.482 40.643 40.800 0.542 0.000 0.961 782 D HN 0.161 nan 8.370 nan 0.000 0.460 783 V N 0.988 121.019 119.914 0.195 0.000 2.287 783 V HA -0.230 3.897 4.120 0.013 0.000 0.248 783 V C 2.208 178.437 176.094 0.224 0.000 1.053 783 V CA 1.512 63.773 62.300 -0.065 0.000 1.027 783 V CB -0.506 31.093 31.823 -0.373 0.000 0.646 783 V HN 0.403 nan 8.190 nan 0.000 0.447 784 W N 1.116 122.478 121.300 0.104 0.000 2.317 784 W HA -0.289 4.378 4.660 0.012 0.000 0.318 784 W C 2.513 179.257 176.519 0.376 0.000 1.227 784 W CA 2.719 60.209 57.345 0.241 0.000 1.269 784 W CB -0.650 28.930 29.460 0.200 0.000 1.155 784 W HN 0.302 nan 8.180 nan 0.000 0.484 785 A N 0.005 123.258 122.820 0.722 0.000 1.933 785 A HA -0.241 4.087 4.320 0.013 0.000 0.218 785 A C 1.904 179.836 177.584 0.579 0.000 1.175 785 A CA 1.653 54.098 52.037 0.680 0.000 0.628 785 A CB -1.537 17.821 19.000 0.598 0.000 0.814 785 A HN 0.392 nan 8.150 nan 0.000 0.444 786 F N 1.247 121.435 119.950 0.397 0.000 2.171 786 F HA 0.002 4.537 4.527 0.014 0.000 0.300 786 F C 2.237 178.187 175.800 0.250 0.000 1.090 786 F CA 1.294 59.498 58.000 0.340 0.000 1.293 786 F CB -0.764 38.509 39.000 0.455 0.000 1.013 786 F HN 0.186 nan 8.300 nan 0.000 0.486 787 G N 0.204 109.025 108.800 0.036 0.000 2.446 787 G HA2 -0.233 3.735 3.960 0.013 0.000 0.217 787 G HA3 -0.233 3.735 3.960 0.013 0.000 0.217 787 G C 1.747 176.819 174.900 0.286 0.000 1.168 787 G CA 1.360 46.353 45.100 -0.178 0.000 0.771 787 G HN 0.343 nan 8.290 nan 0.000 0.551 788 V N 1.124 121.307 119.914 0.449 0.000 2.343 788 V HA -0.200 3.928 4.120 0.013 0.000 0.247 788 V C 3.146 179.425 176.094 0.309 0.000 1.051 788 V CA 2.354 64.797 62.300 0.238 0.000 1.036 788 V CB -1.121 30.670 31.823 -0.054 0.000 0.654 788 V HN 0.404 nan 8.190 nan 0.000 0.451 789 T N 0.027 114.780 114.554 0.332 0.000 2.720 789 T HA -0.234 4.123 4.350 0.013 0.000 0.268 789 T C 1.888 176.665 174.700 0.128 0.000 1.037 789 T CA 1.920 64.195 62.100 0.290 0.000 1.144 789 T CB -0.346 68.685 68.868 0.272 0.000 0.864 789 T HN 0.344 nan 8.240 nan 0.000 0.444 790 M N -0.708 118.827 119.600 -0.108 0.000 2.149 790 M HA -0.100 4.388 4.480 0.013 0.000 0.261 790 M C 2.152 178.520 176.300 0.113 0.000 1.064 790 M CA 1.626 56.867 55.300 -0.098 0.000 1.102 790 M CB -0.346 32.086 32.600 -0.279 0.000 1.369 790 M HN 0.395 nan 8.290 nan 0.000 0.408 791 W N 1.515 122.845 121.300 0.049 0.000 2.407 791 W HA -0.130 4.537 4.660 0.012 0.000 0.305 791 W C 2.042 178.601 176.519 0.066 0.000 1.196 791 W CA 1.491 58.892 57.345 0.094 0.000 1.311 791 W CB -0.051 29.485 29.460 0.126 0.000 1.135 791 W HN 0.153 nan 8.180 nan 0.000 0.514 792 E N 0.170 120.604 120.200 0.391 0.000 2.130 792 E HA -0.287 4.070 4.350 0.013 0.000 0.196 792 E C 2.025 178.677 176.600 0.087 0.000 0.998 792 E CA 1.966 58.529 56.400 0.271 0.000 0.806 792 E CB -0.496 29.463 29.700 0.433 0.000 0.738 792 E HN 0.411 nan 8.360 nan 0.000 0.459 793 I N 0.596 121.223 120.570 0.096 0.000 2.333 793 I HA -0.170 4.008 4.170 0.013 0.000 0.246 793 I C 2.445 178.562 176.117 0.001 0.000 1.106 793 I CA 0.766 62.118 61.300 0.086 0.000 1.411 793 I CB -0.135 37.952 38.000 0.145 0.000 1.082 793 I HN 0.051 nan 8.210 nan 0.000 0.420 794 A N 0.344 123.124 122.820 -0.067 0.000 2.014 794 A HA -0.148 4.180 4.320 0.013 0.000 0.218 794 A C 2.219 179.665 177.584 -0.230 0.000 1.163 794 A CA 1.871 53.836 52.037 -0.120 0.000 0.652 794 A CB -0.931 18.003 19.000 -0.110 0.000 0.808 794 A HN 0.498 nan 8.150 nan 0.000 0.449 795 T N -3.932 110.390 114.554 -0.387 0.000 3.107 795 T HA 0.216 4.574 4.350 0.013 0.000 0.249 795 T C 0.615 175.177 174.700 -0.230 0.000 1.096 795 T CA 0.190 62.035 62.100 -0.424 0.000 1.012 795 T CB -0.387 68.010 68.868 -0.785 0.000 0.977 795 T HN 0.491 nan 8.240 nan 0.000 0.527 796 R N 0.471 120.885 120.500 -0.143 0.000 3.333 796 R HA -0.146 4.201 4.340 0.013 0.000 0.256 796 R C 1.074 177.302 176.300 -0.120 0.000 1.010 796 R CA 0.453 56.496 56.100 -0.094 0.000 0.680 796 R CB -2.128 28.125 30.300 -0.078 0.000 1.102 796 R HN 0.885 nan 8.270 nan 0.000 0.440 797 G N -1.144 107.595 108.800 -0.101 0.000 2.168 797 G HA2 -0.290 3.677 3.960 0.013 0.000 0.197 797 G HA3 -0.290 3.677 3.960 0.013 0.000 0.197 797 G C 0.258 175.201 174.900 0.071 0.000 0.997 797 G CA -0.042 44.980 45.100 -0.130 0.000 0.658 797 G HN 0.239 nan 8.290 nan 0.000 0.513 798 M N 1.770 121.394 119.600 0.040 0.000 2.252 798 M HA 0.254 4.742 4.480 0.013 0.000 0.333 798 M C 0.944 177.457 176.300 0.355 0.000 1.111 798 M CA 0.708 56.092 55.300 0.139 0.000 1.140 798 M CB 0.320 32.940 32.600 0.033 0.000 1.538 798 M HN 0.135 nan 8.290 nan 0.000 0.448 799 T N 4.238 118.977 114.554 0.309 0.000 2.870 799 T HA 0.200 4.558 4.350 0.013 0.000 0.300 799 T C -2.263 172.554 174.700 0.196 0.000 0.989 799 T CA -0.916 61.344 62.100 0.267 0.000 1.139 799 T CB 0.103 69.085 68.868 0.191 0.000 0.920 799 T HN 0.375 nan 8.240 nan 0.000 0.537 800 P HA 0.066 nan 4.420 nan 0.000 0.267 800 P C -0.575 176.447 177.300 -0.465 0.000 1.200 800 P CA -0.074 62.614 63.100 -0.686 0.000 0.772 800 P CB -0.116 31.006 31.700 -0.963 0.000 0.855 801 Y N -0.168 119.783 120.300 -0.582 0.000 3.001 801 Y HA -0.176 4.381 4.550 0.012 0.000 0.187 801 Y C -1.592 174.157 175.900 -0.251 0.000 1.462 801 Y CA -0.721 57.132 58.100 -0.411 0.000 0.936 801 Y CB -2.361 35.821 38.460 -0.464 0.000 1.337 801 Y HN 0.383 nan 8.280 nan 0.000 0.428 802 P HA 0.126 nan 4.420 nan 0.000 0.265 802 P C 1.248 178.516 177.300 -0.054 0.000 1.187 802 P CA 1.660 64.759 63.100 -0.000 0.000 0.766 802 P CB 1.229 32.962 31.700 0.055 0.000 0.820 803 G N 1.133 109.896 108.800 -0.061 0.000 2.205 803 G HA2 -0.210 3.758 3.960 0.013 0.000 0.261 803 G HA3 -0.210 3.758 3.960 0.013 0.000 0.261 803 G C -0.071 174.724 174.900 -0.175 0.000 0.980 803 G CA 0.147 45.191 45.100 -0.093 0.000 0.632 803 G HN 0.569 nan 8.290 nan 0.000 0.533 804 V N 1.442 121.210 119.914 -0.244 0.000 2.435 804 V HA 0.543 4.671 4.120 0.013 0.000 0.290 804 V C 0.427 176.362 176.094 -0.265 0.000 1.030 804 V CA -0.727 61.351 62.300 -0.371 0.000 0.881 804 V CB 1.672 33.086 31.823 -0.681 0.000 0.983 804 V HN 0.415 nan 8.190 nan 0.000 0.445 805 Q N 2.458 122.087 119.800 -0.285 0.000 2.227 805 Q HA 0.315 4.663 4.340 0.013 0.000 0.245 805 Q C 0.569 176.416 176.000 -0.255 0.000 0.926 805 Q CA -0.752 54.916 55.803 -0.225 0.000 0.895 805 Q CB 0.934 29.541 28.738 -0.219 0.000 1.230 805 Q HN 0.617 nan 8.270 nan 0.000 0.450 806 N N 1.408 120.051 118.700 -0.094 0.000 2.060 806 N HA -0.222 4.526 4.740 0.013 0.000 0.195 806 N C 1.574 177.056 175.510 -0.047 0.000 1.028 806 N CA 1.657 54.682 53.050 -0.041 0.000 0.861 806 N CB -0.441 38.079 38.487 0.056 0.000 1.029 806 N HN 0.660 nan 8.380 nan 0.000 0.428 807 H N -0.068 118.992 119.070 -0.017 0.000 2.545 807 H HA 0.073 4.636 4.556 0.012 0.000 0.282 807 H C 0.506 175.835 175.328 0.001 0.000 1.020 807 H CA 0.851 56.897 56.048 -0.004 0.000 1.243 807 H CB -0.141 29.620 29.762 -0.001 0.000 1.377 807 H HN 0.390 nan 8.280 nan 0.000 0.581 808 E N -0.079 119.875 120.200 -0.410 0.000 2.479 808 E HA 0.050 4.408 4.350 0.013 0.000 0.193 808 E C 1.737 178.257 176.600 -0.132 0.000 1.049 808 E CA -0.322 55.915 56.400 -0.271 0.000 0.870 808 E CB 0.304 29.771 29.700 -0.388 0.000 0.944 808 E HN 0.283 nan 8.360 nan 0.000 0.492 809 M N -0.079 119.443 119.600 -0.129 0.000 2.132 809 M HA -0.158 4.330 4.480 0.013 0.000 0.263 809 M C 2.081 178.383 176.300 0.003 0.000 1.065 809 M CA 1.530 56.744 55.300 -0.142 0.000 1.122 809 M CB -0.877 31.613 32.600 -0.183 0.000 1.365 809 M HN 0.229 nan 8.290 nan 0.000 0.411 810 Y N 1.423 121.687 120.300 -0.060 0.000 2.097 810 Y HA -0.299 4.258 4.550 0.012 0.000 0.282 810 Y C 2.091 178.009 175.900 0.031 0.000 1.152 810 Y CA 1.741 59.824 58.100 -0.029 0.000 1.136 810 Y CB -0.056 38.390 38.460 -0.023 0.000 0.975 810 Y HN 0.257 nan 8.280 nan 0.000 0.498 811 D N -0.798 119.589 120.400 -0.023 0.000 2.144 811 D HA -0.223 4.425 4.640 0.013 0.000 0.199 811 D C 1.819 178.157 176.300 0.064 0.000 0.984 811 D CA 1.390 55.379 54.000 -0.019 0.000 0.834 811 D CB -0.602 40.221 40.800 0.040 0.000 0.955 811 D HN 0.457 nan 8.370 nan 0.000 0.465 812 Y N 1.356 121.600 120.300 -0.094 0.000 2.181 812 Y HA -0.156 4.402 4.550 0.014 0.000 0.288 812 Y C 2.235 178.158 175.900 0.037 0.000 1.146 812 Y CA 1.310 59.382 58.100 -0.047 0.000 1.164 812 Y CB -0.306 38.051 38.460 -0.173 0.000 0.982 812 Y HN -0.081 nan 8.280 nan 0.000 0.515 813 L N -1.312 119.917 121.223 0.011 0.000 2.095 813 L HA -0.150 4.197 4.340 0.013 0.000 0.204 813 L C 2.265 179.075 176.870 -0.100 0.000 1.080 813 L CA 0.532 55.354 54.840 -0.030 0.000 0.759 813 L CB -0.632 41.449 42.059 0.036 0.000 0.914 813 L HN 0.235 nan 8.230 nan 0.000 0.439 814 L N -0.296 120.803 121.223 -0.206 0.000 2.127 814 L HA -0.217 4.130 4.340 0.013 0.000 0.211 814 L C 2.121 178.861 176.870 -0.217 0.000 1.089 814 L CA 1.887 56.560 54.840 -0.278 0.000 0.757 814 L CB -0.722 41.043 42.059 -0.489 0.000 0.899 814 L HN 0.249 nan 8.230 nan 0.000 0.434 815 H N -0.508 118.427 119.070 -0.227 0.000 2.556 815 H HA 0.307 4.871 4.556 0.013 0.000 0.268 815 H C 1.621 176.694 175.328 -0.424 0.000 0.996 815 H CA 0.556 56.447 56.048 -0.261 0.000 1.157 815 H CB -0.188 29.467 29.762 -0.177 0.000 1.355 815 H HN 0.422 nan 8.280 nan 0.000 0.597 816 G N -0.158 108.489 108.800 -0.256 0.000 2.176 816 G HA2 -0.303 3.665 3.960 0.013 0.000 0.253 816 G HA3 -0.303 3.665 3.960 0.013 0.000 0.253 816 G C -0.200 174.525 174.900 -0.292 0.000 0.979 816 G CA -0.039 44.917 45.100 -0.240 0.000 0.641 816 G HN 0.545 nan 8.290 nan 0.000 0.530 817 H N 0.561 119.478 119.070 -0.256 0.000 2.629 817 H HA 0.720 5.284 4.556 0.013 0.000 0.357 817 H C 0.911 176.117 175.328 -0.204 0.000 1.121 817 H CA 0.096 55.910 56.048 -0.391 0.000 1.406 817 H CB 0.635 29.707 29.762 -1.151 0.000 1.456 817 H HN 0.179 nan 8.280 nan 0.000 0.579 818 R N 1.269 121.839 120.500 0.115 0.000 2.869 818 R HA 0.317 4.665 4.340 0.013 0.000 0.263 818 R C -0.797 175.522 176.300 0.031 0.000 1.066 818 R CA -1.179 54.955 56.100 0.058 0.000 0.960 818 R CB 1.285 31.633 30.300 0.081 0.000 1.221 818 R HN 0.485 nan 8.270 nan 0.000 0.474 819 L N 2.087 123.007 121.223 -0.505 0.000 2.559 819 L HA -0.002 4.346 4.340 0.013 0.000 0.282 819 L C 0.660 177.541 176.870 0.018 0.000 1.232 819 L CA 0.721 55.137 54.840 -0.706 0.000 0.885 819 L CB -0.028 41.033 42.059 -1.664 0.000 1.131 819 L HN 0.215 nan 8.230 nan 0.000 0.498 820 K N 2.628 123.097 120.400 0.114 0.000 2.202 820 K HA 0.148 4.476 4.320 0.013 0.000 0.264 820 K C -0.160 176.549 176.600 0.182 0.000 1.010 820 K CA -0.506 55.892 56.287 0.187 0.000 0.940 820 K CB 0.599 33.177 32.500 0.130 0.000 0.983 820 K HN 0.458 nan 8.250 nan 0.000 0.475 821 Q N 2.871 122.431 119.800 -0.400 0.000 2.274 821 Q HA 0.059 4.407 4.340 0.013 0.000 0.280 821 Q C -2.196 173.695 176.000 -0.182 0.000 1.047 821 Q CA -1.436 53.959 55.803 -0.680 0.000 0.907 821 Q CB 0.411 28.514 28.738 -1.059 0.000 1.171 821 Q HN 0.201 nan 8.270 nan 0.000 0.381 822 P HA -0.096 nan 4.420 nan 0.000 0.267 822 P C -0.075 177.155 177.300 -0.117 0.000 1.200 822 P CA 0.101 63.113 63.100 -0.146 0.000 0.772 822 P CB 0.652 32.196 31.700 -0.259 0.000 0.855 823 E N 2.002 122.145 120.200 -0.094 0.000 2.049 823 E HA -0.271 4.087 4.350 0.013 0.000 0.198 823 E C 1.298 177.862 176.600 -0.060 0.000 1.007 823 E CA 2.061 58.419 56.400 -0.069 0.000 0.809 823 E CB -0.277 29.391 29.700 -0.053 0.000 0.749 823 E HN 0.604 nan 8.360 nan 0.000 0.450 824 D N -0.542 119.825 120.400 -0.055 0.000 2.342 824 D HA 0.165 4.813 4.640 0.013 0.000 0.221 824 D C -0.183 176.100 176.300 -0.028 0.000 1.101 824 D CA -0.029 53.951 54.000 -0.034 0.000 0.837 824 D CB -0.503 40.285 40.800 -0.020 0.000 0.938 824 D HN 0.140 nan 8.370 nan 0.000 0.508 825 C N 1.025 120.302 119.300 -0.039 0.000 2.307 825 C HA 0.547 5.015 4.460 0.013 0.000 0.340 825 C C 0.873 175.866 174.990 0.005 0.000 1.275 825 C CA -1.135 57.874 59.018 -0.016 0.000 1.811 825 C CB -0.209 27.520 27.740 -0.019 0.000 2.372 825 C HN 0.563 nan 8.230 nan 0.000 0.531 826 L N 3.773 125.007 121.223 0.018 0.000 2.615 826 L HA -0.049 4.298 4.340 0.013 0.000 0.284 826 L C 1.318 178.222 176.870 0.057 0.000 1.237 826 L CA 0.256 55.112 54.840 0.027 0.000 0.905 826 L CB 0.341 42.415 42.059 0.025 0.000 1.149 826 L HN 0.698 nan 8.230 nan 0.000 0.499 827 D N 1.841 122.271 120.400 0.050 0.000 2.133 827 D HA -0.197 4.451 4.640 0.013 0.000 0.195 827 D C 1.832 178.185 176.300 0.089 0.000 0.997 827 D CA 1.513 55.561 54.000 0.080 0.000 0.840 827 D CB 0.159 40.987 40.800 0.045 0.000 0.947 827 D HN 0.555 nan 8.370 nan 0.000 0.452 828 E N -0.003 120.228 120.200 0.051 0.000 2.110 828 E HA -0.127 4.231 4.350 0.013 0.000 0.193 828 E C 1.900 178.521 176.600 0.035 0.000 0.988 828 E CA 0.271 56.691 56.400 0.033 0.000 0.804 828 E CB -0.276 29.436 29.700 0.021 0.000 0.745 828 E HN 0.191 nan 8.360 nan 0.000 0.458 829 L N -0.491 120.765 121.223 0.054 0.000 2.072 829 L HA -0.101 4.246 4.340 0.013 0.000 0.205 829 L C 2.062 178.978 176.870 0.077 0.000 1.079 829 L CA 1.634 56.506 54.840 0.053 0.000 0.752 829 L CB -0.775 41.318 42.059 0.057 0.000 0.906 829 L HN 0.153 nan 8.230 nan 0.000 0.436 830 Y N 0.962 121.263 120.300 0.002 0.000 2.165 830 Y HA -0.266 4.291 4.550 0.013 0.000 0.286 830 Y C 2.421 178.321 175.900 -0.001 0.000 1.155 830 Y CA 2.181 60.296 58.100 0.024 0.000 1.164 830 Y CB -0.241 38.245 38.460 0.042 0.000 0.978 830 Y HN 0.410 nan 8.280 nan 0.000 0.513 831 E N -0.077 120.074 120.200 -0.082 0.000 2.085 831 E HA -0.237 4.120 4.350 0.013 0.000 0.194 831 E C 2.235 178.731 176.600 -0.172 0.000 0.994 831 E CA 1.805 58.122 56.400 -0.139 0.000 0.801 831 E CB -0.299 29.372 29.700 -0.049 0.000 0.743 831 E HN 0.531 nan 8.360 nan 0.000 0.453 832 I N 1.292 121.780 120.570 -0.138 0.000 2.142 832 I HA -0.315 3.863 4.170 0.013 0.000 0.240 832 I C 2.798 178.737 176.117 -0.297 0.000 1.078 832 I CA 1.319 62.531 61.300 -0.147 0.000 1.343 832 I CB -0.458 37.507 38.000 -0.058 0.000 1.046 832 I HN 0.246 nan 8.210 nan 0.000 0.405 833 M N -0.596 118.772 119.600 -0.386 0.000 2.175 833 M HA -0.236 4.252 4.480 0.013 0.000 0.264 833 M C 2.487 177.940 176.300 -1.412 0.000 1.063 833 M CA 1.915 56.770 55.300 -0.742 0.000 1.119 833 M CB -1.057 31.252 32.600 -0.485 0.000 1.377 833 M HN 0.123 nan 8.290 nan 0.000 0.415 834 Y N 2.596 122.182 120.300 -1.190 0.000 2.224 834 Y HA -0.221 4.336 4.550 0.012 0.000 0.289 834 Y C 2.941 178.437 175.900 -0.674 0.000 1.146 834 Y CA 2.135 59.648 58.100 -0.978 0.000 1.182 834 Y CB -0.411 37.617 38.460 -0.720 0.000 0.983 834 Y HN 0.593 nan 8.280 nan 0.000 0.524 835 S N -1.658 113.777 115.700 -0.441 0.000 2.419 835 S HA -0.241 4.236 4.470 0.013 0.000 0.235 835 S C 1.987 176.330 174.600 -0.428 0.000 1.019 835 S CA 1.346 59.348 58.200 -0.330 0.000 0.982 835 S CB -1.505 61.572 63.200 -0.206 0.000 0.789 835 S HN 0.527 nan 8.310 nan 0.000 0.490 836 C N 0.273 119.173 119.300 -0.667 0.000 2.437 836 C HA 0.121 4.589 4.460 0.013 0.000 0.283 836 C C 1.372 176.027 174.990 -0.558 0.000 1.424 836 C CA -0.318 58.334 59.018 -0.611 0.000 1.782 836 C CB -1.558 25.745 27.740 -0.729 0.000 1.833 836 C HN 0.771 nan 8.230 nan 0.000 0.532 837 W N 0.930 121.871 121.300 -0.598 0.000 2.926 837 W HA 0.346 5.014 4.660 0.013 0.000 0.419 837 W C 0.574 176.834 176.519 -0.431 0.000 0.993 837 W CA -1.018 55.770 57.345 -0.929 0.000 2.025 837 W CB -0.955 27.698 29.460 -1.346 0.000 1.152 837 W HN 0.296 nan 8.180 nan 0.000 0.659 838 R N 0.360 120.786 120.500 -0.125 0.000 2.623 838 R HA 0.087 4.435 4.340 0.013 0.000 0.271 838 R C 1.498 177.871 176.300 0.121 0.000 1.043 838 R CA 0.601 56.675 56.100 -0.044 0.000 1.083 838 R CB 0.879 31.142 30.300 -0.062 0.000 0.974 838 R HN -0.153 nan 8.270 nan 0.000 0.436 839 T N 0.551 115.160 114.554 0.091 0.000 2.674 839 T HA -0.149 4.209 4.350 0.013 0.000 0.265 839 T C 0.541 175.291 174.700 0.083 0.000 1.039 839 T CA 1.189 63.358 62.100 0.116 0.000 1.150 839 T CB -0.121 68.776 68.868 0.048 0.000 0.864 839 T HN 0.536 nan 8.240 nan 0.000 0.427 840 D N 2.008 122.434 120.400 0.044 0.000 2.346 840 D HA 0.082 4.730 4.640 0.013 0.000 0.260 840 D C -1.485 174.832 176.300 0.029 0.000 1.252 840 D CA -2.327 51.688 54.000 0.024 0.000 0.895 840 D CB 1.408 42.212 40.800 0.007 0.000 1.097 840 D HN 0.046 nan 8.370 nan 0.000 0.489 841 P HA -0.180 nan 4.420 nan 0.000 0.216 841 P C 1.681 178.977 177.300 -0.007 0.000 1.154 841 P CA 1.013 64.123 63.100 0.017 0.000 0.865 841 P CB 0.179 31.874 31.700 -0.010 0.000 0.789 842 L N -0.741 120.476 121.223 -0.011 0.000 2.362 842 L HA -0.106 4.242 4.340 0.013 0.000 0.219 842 L C 1.655 178.510 176.870 -0.025 0.000 1.134 842 L CA 1.131 55.959 54.840 -0.020 0.000 0.807 842 L CB -0.881 41.169 42.059 -0.015 0.000 0.927 842 L HN -0.054 nan 8.230 nan 0.000 0.447 843 D N -0.076 120.311 120.400 -0.021 0.000 2.348 843 D HA 0.024 4.671 4.640 0.013 0.000 0.211 843 D C 0.848 177.118 176.300 -0.051 0.000 0.998 843 D CA 0.350 54.332 54.000 -0.030 0.000 0.873 843 D CB 0.169 40.957 40.800 -0.021 0.000 0.925 843 D HN 0.234 nan 8.370 nan 0.000 0.524 844 R N 1.902 122.369 120.500 -0.055 0.000 2.491 844 R HA 0.197 4.545 4.340 0.013 0.000 0.283 844 R C -2.122 174.109 176.300 -0.114 0.000 1.072 844 R CA -1.194 54.850 56.100 -0.093 0.000 1.048 844 R CB 0.289 30.545 30.300 -0.074 0.000 0.983 844 R HN 0.041 nan 8.270 nan 0.000 0.450 845 P HA -0.036 nan 4.420 nan 0.000 0.270 845 P C -0.203 176.978 177.300 -0.198 0.000 1.223 845 P CA -0.238 62.779 63.100 -0.139 0.000 0.785 845 P CB 0.488 32.111 31.700 -0.129 0.000 0.923 846 T N -1.579 112.881 114.554 -0.156 0.000 2.813 846 T HA 0.128 4.485 4.350 0.013 0.000 0.297 846 T C 1.095 175.654 174.700 -0.236 0.000 1.036 846 T CA -0.129 61.867 62.100 -0.174 0.000 1.044 846 T CB -0.173 68.653 68.868 -0.068 0.000 0.993 846 T HN 0.121 nan 8.240 nan 0.000 0.535 847 F N 0.922 120.812 119.950 -0.100 0.000 2.269 847 F HA -0.044 4.491 4.527 0.012 0.000 0.301 847 F C 3.019 178.739 175.800 -0.134 0.000 1.082 847 F CA 1.488 59.389 58.000 -0.166 0.000 1.360 847 F CB -0.767 38.110 39.000 -0.205 0.000 1.041 847 F HN 0.757 nan 8.300 nan 0.000 0.512 848 S N -0.827 114.911 115.700 0.064 0.000 2.402 848 S HA -0.113 4.364 4.470 0.013 0.000 0.229 848 S C 2.066 176.670 174.600 0.006 0.000 1.021 848 S CA 1.146 59.361 58.200 0.025 0.000 0.974 848 S CB -1.059 62.148 63.200 0.012 0.000 0.800 848 S HN 0.152 nan 8.310 nan 0.000 0.484 849 V N 2.182 122.087 119.914 -0.016 0.000 2.307 849 V HA -0.091 4.037 4.120 0.013 0.000 0.245 849 V C 2.572 178.658 176.094 -0.013 0.000 1.045 849 V CA 1.717 64.004 62.300 -0.023 0.000 1.024 849 V CB -0.850 30.946 31.823 -0.045 0.000 0.651 849 V HN 0.431 nan 8.190 nan 0.000 0.449 850 L N -0.264 120.945 121.223 -0.024 0.000 2.042 850 L HA -0.181 4.167 4.340 0.013 0.000 0.210 850 L C 2.826 179.730 176.870 0.057 0.000 1.076 850 L CA 1.705 56.556 54.840 0.019 0.000 0.749 850 L CB -0.632 41.427 42.059 -0.000 0.000 0.893 850 L HN 0.268 nan 8.230 nan 0.000 0.432 851 R N 0.435 120.956 120.500 0.035 0.000 2.081 851 R HA -0.188 4.160 4.340 0.013 0.000 0.235 851 R C 2.253 178.582 176.300 0.047 0.000 1.131 851 R CA 1.628 57.754 56.100 0.044 0.000 0.960 851 R CB -0.561 29.753 30.300 0.022 0.000 0.856 851 R HN 0.253 nan 8.270 nan 0.000 0.436 852 L N 1.734 122.976 121.223 0.032 0.000 2.093 852 L HA -0.121 4.226 4.340 0.013 0.000 0.208 852 L C 2.252 179.139 176.870 0.028 0.000 1.085 852 L CA 1.703 56.559 54.840 0.026 0.000 0.755 852 L CB -0.532 41.537 42.059 0.016 0.000 0.904 852 L HN 0.193 nan 8.230 nan 0.000 0.435 853 Q N -0.735 119.081 119.800 0.028 0.000 2.096 853 Q HA -0.214 4.133 4.340 0.013 0.000 0.204 853 Q C 2.262 178.286 176.000 0.040 0.000 0.982 853 Q CA 2.058 57.877 55.803 0.026 0.000 0.850 853 Q CB -0.308 28.441 28.738 0.018 0.000 0.901 853 Q HN 0.519 nan 8.270 nan 0.000 0.422 854 L N 0.382 121.645 121.223 0.066 0.000 2.056 854 L HA -0.170 4.178 4.340 0.013 0.000 0.207 854 L C 2.238 179.142 176.870 0.056 0.000 1.078 854 L CA 1.073 55.960 54.840 0.078 0.000 0.749 854 L CB -0.329 41.811 42.059 0.135 0.000 0.901 854 L HN 0.226 nan 8.230 nan 0.000 0.433 855 E N 0.126 120.357 120.200 0.051 0.000 2.058 855 E HA -0.288 4.070 4.350 0.013 0.000 0.194 855 E C 2.134 178.749 176.600 0.026 0.000 0.997 855 E CA 1.384 57.806 56.400 0.037 0.000 0.801 855 E CB 0.022 29.742 29.700 0.034 0.000 0.746 855 E HN 0.172 nan 8.360 nan 0.000 0.450 856 K N 0.687 121.101 120.400 0.024 0.000 2.057 856 K HA -0.138 4.189 4.320 0.013 0.000 0.206 856 K C 1.949 178.558 176.600 0.015 0.000 1.050 856 K CA 0.557 56.854 56.287 0.017 0.000 0.935 856 K CB -0.328 32.180 32.500 0.014 0.000 0.715 856 K HN 0.002 nan 8.250 nan 0.000 0.439 857 L N 0.498 121.733 121.223 0.019 0.000 2.017 857 L HA -0.086 4.262 4.340 0.013 0.000 0.208 857 L C 1.969 178.847 176.870 0.013 0.000 1.073 857 L CA 1.527 56.377 54.840 0.017 0.000 0.745 857 L CB -0.782 41.290 42.059 0.021 0.000 0.894 857 L HN 0.291 nan 8.230 nan 0.000 0.432 858 L N -0.582 120.649 121.223 0.015 0.000 2.046 858 L HA -0.151 4.197 4.340 0.013 0.000 0.208 858 L C 2.326 179.198 176.870 0.002 0.000 1.077 858 L CA 1.728 56.572 54.840 0.005 0.000 0.747 858 L CB -0.856 41.206 42.059 0.005 0.000 0.896 858 L HN 0.296 nan 8.230 nan 0.000 0.432 859 E N -0.296 119.907 120.200 0.006 0.000 2.268 859 E HA -0.143 4.214 4.350 0.013 0.000 0.195 859 E C 2.297 178.898 176.600 0.003 0.000 0.995 859 E CA 1.135 57.537 56.400 0.004 0.000 0.836 859 E CB -0.143 29.560 29.700 0.006 0.000 0.763 859 E HN 0.774 nan 8.360 nan 0.000 0.491 860 S N -0.113 115.589 115.700 0.004 0.000 2.461 860 S HA -0.006 4.472 4.470 0.013 0.000 0.228 860 S C 1.207 175.808 174.600 0.001 0.000 1.005 860 S CA -0.025 58.177 58.200 0.003 0.000 0.942 860 S CB -0.188 63.015 63.200 0.005 0.000 0.776 860 S HN 0.044 nan 8.310 nan 0.000 0.514 861 L N 2.463 123.686 121.223 -0.000 0.000 2.397 861 L HA 0.375 4.723 4.340 0.013 0.000 0.271 861 L C -2.215 174.653 176.870 -0.003 0.000 1.148 861 L CA -2.281 52.558 54.840 -0.002 0.000 0.825 861 L CB 0.012 42.068 42.059 -0.005 0.000 1.117 861 L HN 0.052 nan 8.230 nan 0.000 0.456 862 P HA -0.068 nan 4.420 nan 0.000 0.267 862 P C -0.732 176.564 177.300 -0.005 0.000 1.195 862 P CA 0.106 63.204 63.100 -0.003 0.000 0.773 862 P CB 0.492 32.191 31.700 -0.002 0.000 0.837 863 D N 0.000 120.397 120.400 -0.005 0.000 6.856 863 D HA 0.000 4.648 4.640 0.013 0.000 0.175 863 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 863 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 863 D HN 0.000 nan 8.370 nan 0.000 0.683